data_r5dyvsf
# 
_audit.revision_id     1_0 
_audit.creation_date   2016-06-08 
_audit.update_record   "Initial release" 
# 
_cell.entry_id      5dyv 
_cell.length_a      61.7999 
_cell.length_b      73.5900 
_cell.length_c      86.1899 
_cell.angle_alpha   112.8700 
_cell.angle_beta    90.0400 
_cell.angle_gamma   89.9800 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97298 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.364 
_diffrn_reflns.pdbx_d_res_low    79.414 
_diffrn_reflns.limit_h_max       26 
_diffrn_reflns.limit_h_min       -26 
_diffrn_reflns.limit_k_max       28 
_diffrn_reflns.limit_k_min       -31 
_diffrn_reflns.limit_l_max       36 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            57259 
_diffrn_reflns.pdbx_number_obs   52922 
# 
_entry.id   5dyv 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5dyv 
_symmetry.space_group_name_H-M   "P 1" 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   "X,  Y,  Z" 
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 -26 -3  1  o 84.342  25.882  9.4638    5.7731  9.4638    5.7731  0.0000    0.0000  84.342  25.882  ?       ?       0.000000       25.88191 
1 1 1 -26 -3  2  o 105.415 20.785  14.582    5.1015  10.693    7.4283  18.054    7.0185  89.629  29.576  115.467 25.825  -25.83820      39.26435 
1 1 1 -26 -2  1  o 65.993  22.272  5.3425    4.2084  5.1108    6.0192  5.5640    5.8862  69.510  26.248  70.616  26.097  -1.106537      37.01348 
1 1 1 -26 -2  2  o 102.336 17.913  13.492    4.2646  23.558    7.3366  8.3553    5.2410  133.447 23.637  79.746  24.694  53.70113       34.18356 
1 1 1 -26 -2  3  o 187.068 23.784  45.841    10.499  0.0000    0.0000  45.841    10.499  ?       ?       187.068 23.784  0.000000       23.78375 
1 1 1 -26 -1  1  o 93.858  24.108  11.816    5.4912  12.937    7.8772  10.757    7.6590  97.327  30.296  90.186  30.041  7.140625       42.66542 
1 1 1 -26 -1  2  o 93.469  27.932  11.841    6.7865  0.0000    0.0000  11.841    6.7865  ?       ?       93.469  27.932  0.000000       27.93248 
1 1 1 -26 -1  3  o 241.128 19.738  74.030    11.390  70.207    16.131  77.830    16.085  227.262 30.143  241.055 28.170  -13.79370      41.25650 
1 1 1 -26 0   1  o 75.039  27.093  6.6163    6.2892  0.0000    0.0000  6.6163    6.2892  ?       ?       75.039  27.093  0.000000       27.09262 
1 1 1 -26 0   2  f 99.576  21.771  13.097    5.0876  10.392    6.5941  17.075    7.9971  88.321  27.753  111.152 29.367  -22.83105      40.40551 
1 1 1 -26 0   3  o 306.465 14.921  116.738   11.006  125.985   15.291  106.796   15.855  314.656 20.236  287.435 23.041  27.22116       30.66538 
1 1 1 -26 1   1  o 186.783 14.585  43.431    6.5249  47.266    8.7330  38.585    9.8171  192.928 18.996  171.415 24.411  21.51245       30.93118 
1 1 1 -26 1   2  o 65.789  24.968  4.3896    5.4628  2.1882    8.9131  5.7140    6.9134  71.047  30.079  73.745  28.065  -2.698250      41.13862 
1 1 1 -26 2   1  o 81.400  26.002  8.6185    5.7676  11.577    8.0371  5.4772    8.2815  93.311  30.763  76.619  30.278  16.69138       43.16409 
1 1 1 -25 -9  3  o 109.713 21.649  15.941    5.5304  18.874    7.9680  13.215    7.6822  116.386 28.572  97.517  29.843  18.86963       41.31556 
1 1 1 -25 -9  4  o 156.099 11.904  30.172    4.4523  34.713    7.3313  27.518    5.6041  164.577 18.788  147.550 15.987  17.02724       24.66912 
1 1 1 -25 -9  5  o 91.104  27.907  11.356    6.7158  11.356    6.7158  0.0000    0.0000  91.104  27.907  ?       ?       0.000000       27.90731 
1 1 1 -25 -8  1  o 130.919 17.457  21.889    5.3803  0.0000    0.0000  21.889    5.3803  ?       ?       130.919 17.457  0.000000       17.45717 
1 1 1 -25 -8  2  o 269.469 15.316  90.772    9.9232  87.612    12.610  95.913    16.081  261.495 20.130  269.556 24.996  -8.061401      32.09362 
1 1 1 -25 -8  3  o 40.610  17.484  -0.0514   3.1029  -0.6392   4.7708  0.3796    4.0850  48.394  21.244  47.532  20.253  0.8620300      29.35091 
1 1 1 -25 -8  4  f 76.071  19.973  7.6400    3.7141  7.2269    6.6935  7.8238    4.4645  77.261  27.942  76.873  22.576  0.3880539      35.92273 
1 1 1 -25 -8  5  o 126.910 16.662  20.502    4.9818  18.278    6.0915  24.993    8.6569  117.401 22.307  134.992 27.498  -17.59091      35.40790 
1 1 1 -25 -8  6  o 230.161 16.687  66.783    9.2093  63.440    14.486  69.050    11.930  215.916 28.484  230.774 21.667  -14.85738      35.78830 
1 1 1 -25 -8  7  o 59.333  22.245  3.6726    4.3065  0.0000    0.0000  3.6726    4.3065  ?       ?       59.333  22.245  0.000000       22.24520 
1 1 1 -25 -8  8  f 150.089 15.950  28.468    5.6912  36.639    23.542  27.961    5.8652  143.593 52.336  148.438 16.653  -4.845078      54.92137 
1 1 1 -25 -7  1  o 292.145 13.231  105.657   9.3080  114.441   13.534  97.772    12.822  300.360 18.758  277.167 19.281  23.19254       26.90032 
1 1 1 -25 -7  2  o 173.107 14.852  37.495    6.1472  47.898    9.9422  31.057    7.8214  192.133 21.820  154.432 21.565  37.70061       30.67846 
1 1 1 -25 -7  3  o 76.746  21.863  7.7848    4.2462  13.827    6.7086  3.7461    5.4847  100.363 27.070  63.533  24.779  36.82974       36.69910 
1 1 1 -25 -7  4  o 49.956  20.308  1.5454    3.8370  -1.1528   4.3030  12.016    8.4768  44.719  19.877  94.157  31.609  -49.43761      37.33921 
1 1 1 -25 -7  5  o 197.833 15.969  49.178    7.5622  49.933    11.781  48.649    9.8622  193.466 25.870  193.780 21.439  -0.3140717     33.59903 
1 1 1 -25 -7  6  o 134.306 14.627  22.658    4.6664  20.323    7.0137  24.513    6.2505  122.992 24.482  137.860 19.309  -14.86802      31.17977 
1 1 1 -25 -7  7  o 48.269  20.308  0.7439    4.0215  22.717    21.903  -0.0227   4.0911  122.700 48.996  46.424  20.032  76.27605       52.93251 
1 1 1 -25 -7  8  o 152.999 12.835  29.105    4.6971  31.351    9.9571  28.463    5.3271  151.020 28.351  150.555 14.849  0.4655914      32.00402 
1 1 1 -25 -7  9  o 200.058 20.244  51.567    9.6431  54.630    14.531  49.157    12.891  197.717 31.497  189.205 29.156  8.512009       42.91975 
1 1 1 -25 -6  1  o 63.836  18.751  5.2524    3.0797  8.8629    5.7997  3.8345    3.6345  82.019  26.060  58.047  20.638  23.97147       33.24262 
1 1 1 -25 -6  2  o 149.111 12.559  27.573    4.4792  27.879    6.5027  27.297    6.1788  147.643 18.659  146.417 17.848  1.225525       25.82080 
1 1 1 -25 -6  3  o 97.981  22.291  12.777    5.1538  12.777    5.1538  0.0000    0.0000  97.981  22.291  ?       ?       0.000000       22.29140 
1 1 1 -25 -6  4  o 159.273 12.403  31.421    4.7315  37.185    8.7559  29.044    5.6233  169.064 21.971  151.990 15.543  17.07352       26.91341 
1 1 1 -25 -6  5  o 158.925 12.260  31.273    4.6676  31.063    6.6596  31.475    6.5438  156.184 17.990  157.436 17.513  -1.252182      25.10631 
1 1 1 -25 -6  6  o 110.688 24.054  16.456    6.2438  0.0000    0.0000  16.456    6.2438  ?       ?       110.688 24.054  0.000000       24.05375 
1 1 1 -25 -6  7  o 158.291 12.697  31.096    4.8117  35.923    10.242  29.729    5.4506  163.063 26.958  153.982 14.846  9.080627       30.77549 
1 1 1 -25 -6  8  o 53.127  21.239  2.1111    4.1204  -6.0670   9.2351  4.1436    4.6040  58.329  27.124  62.061  23.054  -3.731445      35.59760 
1 1 1 -25 -6  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -6  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -5  1  o 70.308  18.596  6.4483    3.2046  6.6448    4.7138  6.2794    4.3697  72.285  23.544  70.279  22.651  2.005943       32.67091 
1 1 1 -25 -5  2  o 67.385  25.637  4.6479    5.7680  4.6479    5.7680  0.0000    0.0000  67.385  25.637  ?       ?       0.000000       25.63683 
1 1 1 -25 -5  3  o 48.221  19.256  1.6547    3.3831  -4.7804   4.9726  7.2006    4.6162  41.368  19.452  74.494  23.193  -33.12538      30.27002 
1 1 1 -25 -5  4  o 31.643  14.962  -3.3365   3.0177  -2.7306   4.2475  -3.9541   4.2880  40.963  18.815  38.845  18.201  2.117535       26.17769 
1 1 1 -25 -5  5  o 113.697 35.296  18.570    10.700  0.0000    0.0000  18.570    10.700  ?       ?       113.697 35.296  0.000000       35.29561 
1 1 1 -25 -5  6  o 263.934 13.646  86.361    8.6655  91.276    15.808  84.250    10.361  263.321 25.172  259.022 16.657  4.299164       30.18422 
1 1 1 -25 -5  7  o 211.433 14.194  55.642    7.2033  62.046    13.594  53.142    8.4937  215.526 26.697  205.111 17.314  10.41530       31.81975 
1 1 1 -25 -5  8  o 80.904  32.899  5.8025    10.073  5.8025    10.073  0.0000    0.0000  80.904  32.899  ?       ?       0.000000       32.89929 
1 1 1 -25 -5  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -5  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -4  1  o 186.018 20.756  44.388    9.1629  44.388    9.1629  0.0000    0.0000  186.018 20.756  ?       ?       0.000000       20.75637 
1 1 1 -25 -4  2  o 86.298  21.082  9.8253    4.3540  2.6855    6.0021  17.756    6.3256  62.521  25.406  115.723 23.445  -53.20242      34.57077 
1 1 1 -25 -4  3  o 74.308  19.193  7.2200    3.4673  9.2311    5.1215  5.5182    4.7113  83.405  24.090  67.832  23.546  15.57354       33.68625 
1 1 1 -25 -4  4  o 189.146 15.384  44.714    6.9644  0.0000    0.0000  44.714    6.9644  ?       ?       189.146 15.384  0.000000       15.38396 
1 1 1 -25 -4  5  o 59.176  20.583  4.0991    3.6011  -2.4137   5.4320  9.2056    4.8099  48.061  21.765  83.219  23.117  -35.15803      31.75066 
1 1 1 -25 -4  6  o 95.923  19.609  12.027    4.3877  6.5515    10.889  13.088    4.7940  84.543  34.269  99.834  20.575  -15.29105      39.97147 
1 1 1 -25 -4  7  o 137.249 30.606  26.286    9.8827  26.286    9.8827  0.0000    0.0000  137.249 30.606  ?       ?       0.000000       30.60574 
1 1 1 -25 -4  8  o 176.680 14.404  38.953    6.0909  48.575    11.237  34.950    7.2479  191.688 24.868  165.575 18.445  26.11340       30.96130 
1 1 1 -25 -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -3  1  o 101.104 18.162  13.155    4.2703  4.4642    6.1605  21.193    5.9247  68.194  26.355  128.350 19.752  -60.15623      32.93501 
1 1 1 -25 -3  2  o 164.286 14.513  33.616    5.6969  30.634    8.0295  36.639    8.0842  153.613 22.302  169.235 20.184  -15.62227      30.07952 
1 1 1 -25 -3  3  f 163.019 17.183  33.516    6.6612  0.0000    0.0000  33.516    6.6612  ?       ?       163.019 17.183  0.000000       17.18323 
1 1 1 -25 -3  4  o 164.582 15.840  33.958    6.2164  34.962    8.5948  32.856    9.0019  164.174 22.257  158.016 24.380  6.157440       33.01180 
1 1 1 -25 -3  5  f 124.783 18.218  19.912    5.3266  32.045    12.075  16.981    5.9352  150.265 34.074  113.461 22.463  36.80463       40.81175 
1 1 1 -25 -3  6  o 300.458 15.898  112.712   11.491  120.468   15.695  103.752   16.869  306.653 21.333  281.408 25.092  25.24521       32.93515 
1 1 1 -25 -3  7  o 189.051 23.792  46.817    10.619  44.746    14.577  49.159    15.500  176.858 35.378  185.102 35.982  -8.244171      50.46065 
1 1 1 -25 -3  8  o 125.233 20.500  20.394    5.9837  23.483    10.341  18.840    7.3366  128.226 33.161  117.683 26.466  10.54349       42.42746 
1 1 1 -25 -3  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -3  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -2  1  f 251.004 11.901  77.424    7.1913  81.291    10.432  73.923    9.9266  254.868 17.053  243.008 17.028  11.86006       24.09860 
1 1 1 -25 -2  2  o 173.644 23.681  39.258    9.6689  0.0000    0.0000  39.258    9.6689  ?       ?       173.644 23.681  0.000000       23.68061 
1 1 1 -25 -2  3  o 246.959 13.695  75.414    8.1330  74.580    12.075  76.107    11.003  241.837 20.886  245.606 18.697  -3.769806      28.03225 
1 1 1 -25 -2  4  o 120.134 20.336  18.685    5.6880  17.223    10.383  19.312    6.7988  110.828 34.825  120.633 24.187  -9.805420      42.40075 
1 1 1 -25 -2  5  o 115.329 20.015  17.235    5.3709  25.876    9.3891  13.032    6.5481  137.495 29.189  98.057  26.869  39.43755       39.67264 
1 1 1 -25 -2  6  o 274.703 24.134  98.195    15.843  94.239    19.915  105.015   26.147  262.025 32.155  266.107 42.098  -4.081696      52.97323 
1 1 1 -25 -2  7  o 276.410 13.760  94.641    9.1534  96.746    14.444  93.228    11.833  274.142 22.009  271.805 18.136  2.337646       28.51833 
1 1 1 -25 -2  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -2  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -2  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -1  1  o 269.874 26.535  95.378    17.065  0.0000    0.0000  95.378    17.065  ?       ?       269.874 26.535  0.000000       26.53460 
1 1 1 -25 -1  2  o 294.962 15.525  108.091   11.017  124.749   19.985  100.820   13.204  308.280 27.129  282.554 19.475  25.72610       33.39585 
1 1 1 -25 -1  3  f 128.808 18.559  21.170    5.6050  23.719    8.6862  19.352    7.3369  132.399 28.048  120.142 26.047  12.25674       38.27760 
1 1 1 -25 -1  4  o 163.001 15.542  33.229    6.0422  35.729    10.797  32.089    7.2909  162.884 28.493  158.625 19.444  4.259521       34.49559 
1 1 1 -25 -1  5  o 59.813  27.847  -6.8589   9.7796  -6.8589   9.7796  0.0000    0.0000  59.813  27.847  ?       ?       0.000000       27.84713 
1 1 1 -25 -1  6  f 141.786 16.845  25.413    5.6537  20.292    10.637  27.430    6.6746  119.191 34.804  146.360 19.364  -27.16901      39.82792 
1 1 1 -25 -1  7  o 182.294 20.701  42.690    8.9492  45.029    12.175  39.941    13.200  182.603 28.551  168.415 33.642  14.18762       44.12415 
1 1 1 -25 -1  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -1  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 -1  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 0   1  o 314.771 16.511  123.418   12.504  136.542   19.617  114.438   16.227  324.603 25.230  299.039 22.645  25.56372       33.90212 
1 1 1 -25 0   2  o 183.171 15.031  41.751    6.5886  37.672    9.3668  45.747    9.2693  170.368 23.390  189.392 20.604  -19.02440      31.17078 
1 1 1 -25 0   3  o 360.156 19.010  163.231   16.470  150.529   26.640  171.091   20.955  331.799 33.725  364.451 23.949  -32.65231      41.36319 
1 1 1 -25 0   4  o 72.365  29.573  3.7194    8.1879  3.7194    8.1879  0.0000    0.0000  72.365  29.573  ?       ?       0.000000       29.57268 
1 1 1 -25 0   5  o 263.945 17.379  87.395    11.013  91.255    14.616  82.326    16.749  266.060 22.980  248.536 28.425  17.52336       36.55167 
1 1 1 -25 0   6  o 150.546 17.786  28.740    6.3398  25.197    9.9269  31.180    8.2388  134.582 31.166  154.656 22.744  -20.07378      38.58311 
1 1 1 -25 0   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 0   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 0   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 1   1  o 59.604  23.276  3.0493    4.8440  0.9182    8.6006  4.0394    5.8623  67.999  29.189  66.222  25.677  1.776924       38.87568 
1 1 1 -25 1   2  f 260.330 14.920  84.024    9.3382  86.683    12.752  80.949    13.713  261.512 20.358  251.117 22.869  10.39462       30.61803 
1 1 1 -25 1   3  o 232.181 24.237  69.863    13.386  69.863    13.386  0.0000    0.0000  232.181 24.237  ?       ?       0.000000       24.23736 
1 1 1 -25 1   4  o 128.068 22.259  21.402    6.6324  18.952    9.2122  24.039    9.5566  116.703 31.825  132.061 30.578  -15.35802      44.13438 
1 1 1 -25 1   5  f 105.839 23.944  14.925    5.9748  10.730    9.0065  18.222    7.9846  91.811  32.504  115.307 28.776  -23.49644      43.41133 
1 1 1 -25 1   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 1   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 1   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 1   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 2   1  o 206.379 13.824  52.674    6.8480  49.824    9.3932  55.907    10.005  198.180 19.901  209.990 19.975  -11.81058      28.19714 
1 1 1 -25 2   2  o 230.717 24.442  68.984    13.408  68.984    13.408  0.0000    0.0000  230.717 24.442  ?       ?       0.000000       24.44223 
1 1 1 -25 2   3  o 117.355 20.522  17.829    5.6029  12.126    8.4779  22.251    7.4655  95.653  31.598  129.667 24.751  -34.01415      40.13783 
1 1 1 -25 2   4  o 66.008  25.660  4.0135    5.8661  10.552    8.7433  -1.3395   7.9110  91.144  32.046  61.118  27.070  30.02649       41.94928 
1 1 1 -25 2   5  o 152.513 41.880  35.011    15.889  0.0000    0.0000  35.011    15.889  ?       ?       152.513 41.880  0.000000       41.87989 
1 1 1 -25 2   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 2   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 2   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 3   1  o 195.536 21.164  48.824    9.8320  48.824    9.8320  0.0000    0.0000  195.536 21.164  ?       ?       0.000000       21.16441 
1 1 1 -25 3   2  f 99.422  20.863  12.911    4.8477  14.835    6.8014  10.925    6.9113  104.905 26.770  90.835  28.394  14.06992       39.02340 
1 1 1 -25 3   3  o 65.635  25.247  4.1144    5.6346  7.1767    7.2891  -0.4328   8.8823  79.141  29.077  66.327  29.055  12.81380       41.10540 
1 1 1 -25 3   4  o 129.230 41.280  24.633    14.536  0.0000    0.0000  24.633    14.536  ?       ?       129.230 41.280  0.000000       41.27986 
1 1 1 -25 3   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 3   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 4   1  o 263.700 17.802  87.152    11.267  92.229    14.465  79.320    17.966  268.391 22.531  242.413 31.438  25.97794       38.67836 
1 1 1 -25 4   2  o 139.035 20.934  24.909    6.8090  18.965    8.8080  33.737    10.734  117.264 30.743  158.062 29.203  -40.79816      42.40218 
1 1 1 -25 4   3  o 94.211  35.841  10.313    11.274  0.0000    0.0000  10.313    11.274  ?       ?       94.211  35.841  0.000000       35.84145 
1 1 1 -25 4   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 4   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 4   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 5   1  o 88.403  24.572  10.368    5.4329  12.449    7.4814  8.0459    7.9024  96.291  29.447  82.944  30.308  13.34663       42.25741 
1 1 1 -25 5   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 5   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 5   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 5   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 6   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 6   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 6   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 6   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 7   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 7   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 7   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -25 8   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -12 3  f 100.754 17.752  13.145    4.1603  11.544    6.8397  14.086    5.2414  91.658  28.180  102.817 21.793  -11.15996      35.62357 
1 1 1 -24 -12 4  o 142.231 21.411  26.523    7.1243  0.0000    0.0000  26.523    7.1243  ?       ?       142.231 21.411  0.000000       21.41074 
1 1 1 -24 -12 5  o 151.143 21.568  29.937    7.6471  24.659    11.101  34.704    10.549  129.290 34.801  158.525 28.617  -29.23465      45.05587 
1 1 1 -24 -12 6  o 196.036 12.710  47.696    5.9830  53.175    9.7080  44.340    7.5973  203.040 20.067  186.972 17.017  16.06758       26.31068 
1 1 1 -24 -12 7  o 100.191 30.926  14.181    8.2278  14.181    8.2278  0.0000    0.0000  100.191 30.926  ?       ?       0.000000       30.92571 
1 1 1 -24 -12 8  o 111.987 15.385  15.939    4.0497  11.503    6.4907  18.766    5.1820  91.387  27.318  120.467 18.400  -29.08035      32.93732 
1 1 1 -24 -11 1  o 107.351 17.081  14.800    4.2787  31.796    8.9661  9.7885    4.8688  154.124 24.948  85.349  23.079  68.77489       33.98631 
1 1 1 -24 -11 2  o 70.591  20.346  6.5385    3.6566  4.8968    6.3504  7.3528    4.4725  69.343  26.768  74.742  22.751  -5.399460      35.13044 
1 1 1 -24 -11 3  o 66.330  22.597  5.4283    4.3328  0.0000    0.0000  5.4283    4.3328  ?       ?       66.330  22.597  0.000000       22.59694 
1 1 1 -24 -11 4  o 95.925  18.791  12.019    4.1959  16.045    8.4371  10.696    4.8364  106.433 30.973  89.281  22.461  17.15149       38.26020 
1 1 1 -24 -11 5  o 216.683 14.988  58.764    7.7924  66.310    11.414  52.178    10.664  226.398 21.127  199.750 22.505  26.64816       30.86759 
1 1 1 -24 -11 6  o 188.775 19.757  45.860    8.8709  47.195    13.643  44.882    11.676  182.935 32.060  181.746 27.466  1.189240       42.21631 
1 1 1 -24 -11 7  o 119.698 23.406  19.190    6.5214  23.029    7.8106  10.355    11.850  130.158 25.768  92.985  36.377  37.17348       44.57909 
1 1 1 -24 -11 8  o 97.261  17.457  12.248    3.9484  19.010    8.7780  10.533    4.4209  115.434 30.891  88.924  20.941  26.50963       37.31977 
1 1 1 -24 -11 9  o 282.975 24.897  106.238   16.836  0.0000    0.0000  106.238   16.836  ?       ?       282.975 24.897  0.000000       24.89717 
1 1 1 -24 -11 10 o 252.856 14.470  79.870    8.7964  79.362    12.859  80.317    12.059  246.885 21.798  249.663 20.179  -2.777603      29.70425 
1 1 1 -24 -11 11 o 225.938 19.527  65.615    10.547  77.960    19.644  60.614    12.502  230.480 36.519  213.284 24.737  17.19626       44.10825 
1 1 1 -24 -10 1  o 72.444  16.996  6.8356    2.9210  9.5793    5.9015  5.9454    3.3616  84.580  26.206  67.560  19.519  17.02028       32.67593 
1 1 1 -24 -10 2  o 71.215  18.651  6.6463    3.2441  0.0000    0.0000  6.6463    3.2441  ?       ?       71.215  18.651  0.000000       18.65103 
1 1 1 -24 -10 3  o 137.443 14.449  23.692    4.7227  25.248    7.9045  22.827    5.8895  137.326 24.752  133.183 18.842  4.143036       31.10806 
1 1 1 -24 -10 4  o 91.730  18.398  10.964    3.9325  10.800    6.6294  11.053    4.8848  89.296  27.793  90.894  22.405  -1.597420      35.69921 
1 1 1 -24 -10 5  o 74.186  22.463  7.2222    4.3679  5.7503    8.1362  7.8182    5.1772  76.227  30.046  77.287  24.630  -1.060196      38.85063 
1 1 1 -24 -10 6  o 291.618 21.214  109.581   14.833  98.199    17.394  139.921   28.399  270.835 26.960  308.233 39.038  -37.39798      47.44263 
1 1 1 -24 -10 7  o 116.177 14.426  17.004    3.9593  13.911    9.5690  17.643    4.3491  99.884  33.584  117.944 15.660  -18.05992      37.05581 
1 1 1 -24 -10 8  o 120.479 13.849  18.219    3.9550  20.207    7.6981  17.505    4.6099  121.227 26.996  117.037 16.796  4.189812       31.79425 
1 1 1 -24 -10 9  o 64.082  22.785  4.8290    4.4302  34.090    25.295  3.9030    4.4997  138.463 53.432  60.760  22.747  77.70284       58.07249 
1 1 1 -24 -10 10 o 52.138  20.895  2.0081    3.9985  -0.4894   9.1930  2.5909    4.4406  66.180  29.253  55.932  22.150  10.24802       36.69246 
1 1 1 -24 -10 11 o 49.571  19.504  2.0176    3.4230  14.391    9.4211  0.1357    3.6741  100.740 33.311  44.498  19.089  56.24229       38.39283 
1 1 1 -24 -10 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -9  1  o 288.312 17.863  104.869   12.372  0.0000    0.0000  104.869   12.372  ?       ?       288.312 17.863  0.000000       17.86273 
1 1 1 -24 -9  2  o 140.107 11.530  24.256    3.8655  29.515    6.3606  21.177    4.8675  152.457 17.604  129.478 15.905  22.97870       23.72499 
1 1 1 -24 -9  3  f 169.054 11.811  35.278    4.7903  37.064    9.9724  34.742    5.4617  166.929 25.557  167.143 13.654  -0.2131042     28.97579 
1 1 1 -24 -9  4  o 68.390  19.582  6.0819    3.3979  12.233    4.9618  0.6502    4.6628  96.016  21.892  51.290  21.737  44.72613       30.85090 
1 1 1 -24 -9  5  o 210.811 17.920  56.228    9.0339  52.297    10.456  67.801    17.940  201.019 21.899  218.597 35.189  -17.57735      41.44682 
1 1 1 -24 -9  6  f 178.586 14.760  39.848    6.3072  47.169    12.266  37.216    7.3538  186.801 28.066  171.117 18.073  15.68341       33.38226 
1 1 1 -24 -9  7  o 110.473 15.240  15.447    3.9565  10.010    8.1596  17.118    4.5238  87.996  30.957  115.905 16.644  -27.90893      35.14715 
1 1 1 -24 -9  8  o 213.202 27.938  61.428    14.035  0.0000    0.0000  61.428    14.035  ?       ?       213.202 27.938  0.000000       27.93849 
1 1 1 -24 -9  9  o 93.396  21.337  11.599    4.7055  2.1129    9.1604  14.999    5.4844  70.974  30.287  106.187 22.113  -35.21294      37.50030 
1 1 1 -24 -9  10 o 138.253 17.104  24.356    5.5872  25.667    12.937  24.056    6.1947  130.035 38.493  136.412 19.353  -6.376740      43.08439 
1 1 1 -24 -9  11 o 148.550 38.691  33.592    14.011  33.592    14.011  0.0000    0.0000  148.550 38.691  ?       ?       0.000000       38.69091 
1 1 1 -24 -9  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -9  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -8  1  o 280.255 14.544  97.483    9.8069  95.446    16.214  98.659    12.315  270.115 25.153  279.708 18.337  -9.593384      31.12774 
1 1 1 -24 -8  2  o 117.525 15.503  17.423    4.2916  30.152    8.2074  12.633    5.0348  151.833 23.119  97.773  21.877  54.06038       31.82915 
1 1 1 -24 -8  3  o 97.336  13.993  11.927    3.1939  12.336    5.3106  11.695    3.9977  96.233  23.143  95.158  18.062  1.075073       29.35700 
1 1 1 -24 -8  4  o 154.243 27.295  31.988    9.7922  31.988    9.7922  0.0000    0.0000  154.243 27.295  ?       ?       0.000000       27.29490 
1 1 1 -24 -8  5  o 80.366  19.041  8.4474    3.6374  11.138    6.2487  7.0686    4.4734  90.971  26.706  73.879  22.803  17.09118       35.11712 
1 1 1 -24 -8  6  o 139.825 14.445  24.446    4.8061  24.657    6.7615  24.230    6.8327  137.908 20.968  136.479 21.443  1.428635       29.99097 
1 1 1 -24 -8  7  o 139.857 15.029  24.537    4.9950  0.0000    0.0000  24.537    4.9950  ?       ?       139.857 15.029  0.000000       15.02903 
1 1 1 -24 -8  8  o 93.102  21.265  11.472    4.6745  11.720    9.3118  11.388    5.4048  94.222  33.076  92.042  24.058  2.179672       40.90040 
1 1 1 -24 -8  9  o 38.969  17.813  -2.2152   3.7465  -8.1838   10.210  -1.2864   4.0275  59.346  27.895  42.845  19.125  16.50111       33.82117 
1 1 1 -24 -8  10 o 240.136 24.501  75.993    14.006  75.993    14.006  0.0000    0.0000  240.136 24.501  ?       ?       0.000000       24.50140 
1 1 1 -24 -8  11 o 41.512  17.734  0.1509    3.1467  7.0913    9.3307  -0.7398   3.3426  81.872  32.205  40.050  17.674  41.82190       36.73579 
1 1 1 -24 -8  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -8  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -7  1  o 48.887  18.414  2.2887    2.9581  3.0392    4.3576  1.6473    4.0285  57.609  22.191  51.431  20.845  6.178886       30.44618 
1 1 1 -24 -7  2  o 68.167  19.976  5.9922    3.4987  3.9192    6.0459  7.0359    4.2900  66.261  25.966  73.714  22.249  -7.453339      34.19429 
1 1 1 -24 -7  3  o 90.051  28.501  10.761    6.9429  10.761    6.9429  0.0000    0.0000  90.051  28.501  ?       ?       0.000000       28.50133 
1 1 1 -24 -7  4  o 165.039 14.855  33.969    5.8555  38.377    7.4228  26.707    9.5276  174.287 17.895  139.943 29.148  34.34344       34.20274 
1 1 1 -24 -7  5  o 76.304  20.563  7.6281    3.8729  -2.0542   6.4230  13.159    4.8547  53.567  24.014  100.267 20.740  -46.69955      31.73032 
1 1 1 -24 -7  6  o 138.678 19.217  24.623    6.2613  0.0000    0.0000  24.623    6.2613  ?       ?       138.678 19.217  0.000000       19.21727 
1 1 1 -24 -7  7  o 276.256 13.698  94.430    9.1072  111.547   14.411  83.050    11.751  296.113 20.281  256.058 19.148  40.05524       27.89207 
1 1 1 -24 -7  8  o 112.611 18.887  16.355    4.9531  21.514    11.370  15.147    5.5027  121.971 36.082  107.145 22.010  14.82661       42.26469 
1 1 1 -24 -7  9  o 138.329 31.407  26.809    10.248  26.809    10.248  0.0000    0.0000  138.329 31.407  ?       ?       0.000000       31.40726 
1 1 1 -24 -7  10 o 74.233  20.126  7.2485    3.6969  2.7832    9.0532  8.1421    4.0500  72.217  30.431  78.462  20.976  -6.244888      36.96026 
1 1 1 -24 -7  11 f 59.600  23.247  3.2242    4.8275  14.444    10.403  0.1449    5.4498  101.807 35.004  53.507  23.104  48.30077       41.94179 
1 1 1 -24 -7  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -7  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -7  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -6  1  f 182.924 11.534  41.137    5.0676  45.096    9.4677  39.548    5.9993  187.654 21.273  178.566 14.029  9.087601       25.48226 
1 1 1 -24 -6  2  o 157.772 18.456  31.542    6.8974  31.542    6.8974  0.0000    0.0000  157.772 18.456  ?       ?       0.000000       18.45650 
1 1 1 -24 -6  3  o 39.809  18.027  -1.8626   3.7255  -3.4216   4.4003  2.0837    7.0009  40.634  18.836  64.813  26.997  -24.17891      32.91897 
1 1 1 -24 -6  4  o 206.312 12.119  52.390    6.0097  63.238    11.222  48.028    7.1163  222.568 21.138  196.448 15.121  26.12019       25.98922 
1 1 1 -24 -6  5  f 80.574  23.601  8.5219    4.8846  0.0000    0.0000  8.5219    4.8846  ?       ?       80.574  23.601  0.000000       23.60077 
1 1 1 -24 -6  6  o 235.546 17.434  69.634    9.8436  71.285    15.784  68.583    12.592  230.936 28.945  230.608 22.921  0.3280182      36.92112 
1 1 1 -24 -6  7  o 237.943 12.482  69.766    7.1450  72.716    12.726  68.408    8.6343  237.677 22.444  234.395 15.342  3.281601       27.18640 
1 1 1 -24 -6  8  o 165.904 26.280  36.608    10.176  36.608    10.176  0.0000    0.0000  165.904 26.280  ?       ?       0.000000       26.28011 
1 1 1 -24 -6  9  o 332.053 20.134  140.169   16.065  121.040   22.675  159.447   22.763  297.280 32.102  346.970 27.396  -49.68967      42.20319 
1 1 1 -24 -6  10 o 292.365 21.222  109.607   14.878  111.179   27.066  108.926   17.809  272.384 42.550  287.369 25.950  -14.98450      49.83875 
1 1 1 -24 -6  11 o 353.260 23.357  162.263   19.808  0.0000    0.0000  162.263   19.808  ?       ?       353.260 23.357  0.000000       23.35671 
1 1 1 -24 -6  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -6  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -6  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -5  1  o 119.620 27.442  19.287    7.7564  19.287    7.7564  0.0000    0.0000  119.620 27.442  ?       ?       0.000000       27.44215 
1 1 1 -24 -5  2  o 221.324 13.755  60.533    7.3134  44.175    11.206  72.670    9.6524  183.404 26.039  241.305 16.671  -57.90144      30.91897 
1 1 1 -24 -5  3  o 122.001 14.468  18.605    4.1785  17.789    6.2357  19.270    5.6294  116.396 23.006  122.492 19.704  -6.095886      30.29103 
1 1 1 -24 -5  4  o 318.560 20.890  128.711   15.977  0.0000    0.0000  128.711   15.977  ?       ?       318.560 20.890  0.000000       20.88992 
1 1 1 -24 -5  5  o 174.899 14.028  37.942    5.8736  35.026    9.6658  39.648    7.3957  163.208 25.353  177.531 17.482  -14.32329      30.79640 
1 1 1 -24 -5  6  o 54.645  20.706  2.8548    3.7536  4.3222    9.5090  2.5839    4.0853  77.472  31.788  54.972  21.401  22.49981       38.32113 
1 1 1 -24 -5  7  o 206.036 15.942  52.999    7.8684  68.401    14.078  46.002    9.4887  228.355 25.999  189.521 21.095  38.83360       33.48060 
1 1 1 -24 -5  8  o 296.783 17.653  110.512   12.591  121.981   17.075  96.843    18.641  307.745 23.152  269.174 29.150  38.57062       37.22546 
1 1 1 -24 -5  9  o 81.535  23.273  8.7854    4.8069  10.746    9.8618  8.1744    5.5052  92.766  33.863  79.427  25.407  13.33966       42.33480 
1 1 1 -24 -5  10 o 156.424 17.070  30.924    6.3418  32.066    11.462  30.419    7.6133  151.265 32.365  153.361 21.123  -2.095398      38.64783 
1 1 1 -24 -5  11 o 121.657 19.318  19.126    5.4844  6.4257    21.708  19.992    5.6682  102.690 45.189  124.351 19.523  -21.66085      49.22592 
1 1 1 -24 -5  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -5  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -5  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -4  1  o 71.315  20.509  6.5640    3.7195  -0.7721   6.0445  11.035    4.7187  54.684  23.961  91.714  21.659  -37.03022      32.29968 
1 1 1 -24 -4  2  o 152.929 12.242  28.838    4.4822  20.884    6.0780  38.320    6.6365  127.447 20.445  175.274 15.855  -47.82710      25.87196 
1 1 1 -24 -4  3  o 100.773 23.189  13.404    5.5244  0.0000    0.0000  13.404    5.5244  ?       ?       100.773 23.189  0.000000       23.18893 
1 1 1 -24 -4  4  o 271.200 11.873  90.251    7.7551  90.102    11.558  90.373    10.459  268.200 17.954  269.538 16.146  -1.337646      24.14638 
1 1 1 -24 -4  5  o 208.825 15.663  54.283    7.8389  59.619    11.631  49.842    10.611  215.447 22.702  196.794 22.752  18.65384       32.14095 
1 1 1 -24 -4  6  o 182.728 15.620  41.640    6.8247  43.907    12.288  40.628    8.2068  180.970 29.112  178.994 19.296  1.975647       34.92636 
1 1 1 -24 -4  7  o 206.425 16.316  53.242    8.0652  54.146    11.709  52.425    11.125  204.152 24.229  201.365 23.315  2.787308       33.62435 
1 1 1 -24 -4  8  o 64.830  23.989  4.4877    4.9765  3.2046    10.967  4.8205    5.5846  79.053  33.412  67.701  25.342  11.35191       41.93562 
1 1 1 -24 -4  9  o 136.316 19.742  23.861    6.3081  26.291    11.928  22.917    7.4326  135.218 35.930  131.621 24.285  3.596771       43.36722 
1 1 1 -24 -4  10 o 156.167 19.284  31.161    7.1163  0.0000    0.0000  31.161    7.1163  ?       ?       156.167 19.284  0.000000       19.28405 
1 1 1 -24 -4  11 o 67.767  24.264  5.3414    5.0323  4.0085    8.6062  6.0339    6.2032  73.711  30.243  72.828  26.812  0.8826141      40.41711 
1 1 1 -24 -4  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -4  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -4  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -3  1  o 101.962 17.840  13.283    4.2315  15.099    7.3286  12.375    5.1828  105.866 28.178  97.041  22.553  8.825417       36.09203 
1 1 1 -24 -3  2  o 233.618 16.140  67.875    9.0474  0.0000    0.0000  67.875    9.0474  ?       ?       233.618 16.140  0.000000       16.14037 
1 1 1 -24 -3  3  o 125.637 18.846  20.113    5.5402  26.512    7.2192  10.946    8.6411  143.570 21.488  92.757  31.903  50.81383       38.46429 
1 1 1 -24 -3  4  o 180.721 14.521  40.507    6.2822  41.736    11.745  40.015    7.4353  177.158 28.422  178.557 17.471  -1.399765      33.36226 
1 1 1 -24 -3  5  o 152.975 16.446  29.339    5.9784  28.439    12.272  29.619    6.8457  141.808 35.836  152.799 18.964  -10.99088      40.54442 
1 1 1 -24 -3  6  o 166.621 26.306  36.617    10.231  36.617    10.231  0.0000    0.0000  166.621 26.306  ?       ?       0.000000       26.30579 
1 1 1 -24 -3  7  o 243.432 16.689  73.991    9.7486  65.415    16.668  78.450    12.019  219.104 32.493  248.818 20.181  -29.71420      38.24994 
1 1 1 -24 -3  8  o 86.426  22.901  9.8778    4.8542  4.0698    9.3478  12.022    5.6801  76.499  31.467  94.911  24.592  -18.41262      39.93660 
1 1 1 -24 -3  9  o 201.537 24.066  52.858    11.478  0.0000    0.0000  52.858    11.478  ?       ?       201.537 24.066  0.000000       24.06611 
1 1 1 -24 -3  10 o 58.575  22.605  3.1511    4.5275  6.3301    9.1563  2.1222    5.2089  80.698  31.853  57.966  23.625  22.73235       39.65863 
1 1 1 -24 -3  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -3  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -3  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -2  1  o 72.037  22.493  6.5723    4.3384  9.6338    8.6913  5.5564    5.0067  89.273  31.896  69.139  24.255  20.13331       40.07057 
1 1 1 -24 -2  2  o 240.509 17.106  72.119    9.8677  69.868    13.955  74.369    13.955  232.437 25.275  240.416 24.379  -7.979248      35.11648 
1 1 1 -24 -2  3  o 101.519 20.012  13.329    4.7303  15.533    10.295  12.740    5.3258  107.245 34.785  98.428  22.852  8.817413       41.61969 
1 1 1 -24 -2  4  o 222.119 14.432  61.022    7.6974  56.679    11.143  64.986    10.645  210.591 22.254  226.991 19.618  -16.40076      29.66646 
1 1 1 -24 -2  5  o 265.065 24.013  90.346    15.200  90.346    15.200  0.0000    0.0000  265.065 24.013  ?       ?       0.000000       24.01253 
1 1 1 -24 -2  6  o 73.999  24.796  6.7666    5.2167  2.3696    10.072  8.3785    6.0984  75.466  31.964  81.269  26.797  -5.803276      41.71070 
1 1 1 -24 -2  7  o 189.860 15.316  44.860    6.9607  29.660    11.384  53.936    8.7968  146.147 33.042  207.266 17.751  -61.11879      37.50822 
1 1 1 -24 -2  8  o 76.207  27.579  6.7184    6.5219  0.0000    0.0000  6.7184    6.5219  ?       ?       76.207  27.579  0.000000       27.57925 
1 1 1 -24 -2  9  o 131.415 17.121  21.859    5.3028  16.606    9.4975  24.238    6.3919  109.336 33.127  137.461 19.833  -28.12564      38.61055 
1 1 1 -24 -2  10 o 320.494 17.525  128.822   13.509  138.315   20.629  121.695   17.874  324.437 26.569  306.187 24.381  18.25040       36.06061 
1 1 1 -24 -2  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -2  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -2  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -1  1  o 154.161 18.909  30.036    6.8902  0.0000    0.0000  30.036    6.8902  ?       ?       154.161 18.909  0.000000       18.90856 
1 1 1 -24 -1  2  o 162.202 16.752  32.912    6.4658  34.603    8.6631  30.786    9.7153  164.171 22.444  152.538 27.388  11.63303       35.40960 
1 1 1 -24 -1  3  o 154.563 17.333  30.000    6.3565  32.929    10.187  28.132    8.1343  157.606 27.788  147.212 23.691  10.39409       36.51648 
1 1 1 -24 -1  4  o 84.863  31.198  8.2549    8.3936  8.2549    8.3936  0.0000    0.0000  84.863  31.198  ?       ?       0.000000       31.19820 
1 1 1 -24 -1  5  o 195.266 13.535  47.077    6.3411  37.147    10.208  53.317    8.0919  168.310 25.954  206.840 16.337  -38.53029      30.66778 
1 1 1 -24 -1  6  o 262.370 18.526  86.383    11.660  77.861    17.446  93.262    15.674  241.322 30.634  269.006 24.400  -27.68411      39.16362 
1 1 1 -24 -1  7  o 238.219 17.615  71.071    10.059  0.0000    0.0000  71.071    10.059  ?       ?       238.219 17.615  0.000000       17.61493 
1 1 1 -24 -1  8  o 104.540 24.247  14.532    6.0007  9.3749    9.6026  17.836    7.6863  89.472  33.283  114.679 28.008  -25.20655      43.49916 
1 1 1 -24 -1  9  o 281.691 16.694  99.089    11.302  104.886   17.500  94.940    14.805  283.419 25.860  271.870 22.764  11.54849       34.45210 
1 1 1 -24 -1  10 o 54.402  23.305  0.3636    5.4617  -2.6614   9.7517  1.7462    6.5927  65.485  29.454  62.365  26.104  3.119854       39.35701 
1 1 1 -24 -1  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -1  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 -1  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 0   1  o 111.023 20.380  15.876    5.2613  16.470    8.3486  15.485    6.7762  110.346 30.380  107.882 26.266  2.464638       40.16037 
1 1 1 -24 0   2  o 293.751 17.034  107.290   12.028  122.266   19.615  98.264    15.227  307.335 26.701  277.833 22.905  29.50150       35.17871 
1 1 1 -24 0   3  o 345.641 21.398  150.936   17.768  150.936   17.768  0.0000    0.0000  345.641 21.398  ?       ?       0.000000       21.39781 
1 1 1 -24 0   4  o 225.302 16.903  63.281    9.1271  73.293    12.748  52.751    13.073  239.868 22.268  200.270 27.787  39.59828       35.60842 
1 1 1 -24 0   5  f 91.457  25.628  11.080    5.8841  10.202    8.4439  11.909    8.2039  90.403  31.514  95.302  31.062  -4.898476      44.24889 
1 1 1 -24 0   6  o 311.998 20.089  122.736   15.051  0.0000    0.0000  122.736   15.051  ?       ?       311.998 20.089  0.000000       20.08882 
1 1 1 -24 0   7  o 114.186 28.323  17.663    7.7697  15.678    9.1259  22.894    14.812  107.054 32.480  126.098 41.771  -19.04388      52.91317 
1 1 1 -24 0   8  o 193.169 13.667  46.161    6.3326  46.693    10.213  45.829    8.0712  190.378 22.666  190.920 17.713  -0.5428162     28.76625 
1 1 1 -24 0   9  o 194.677 20.202  48.270    9.3570  41.799    12.223  57.428    14.542  175.776 29.872  206.444 30.060  -30.66783      42.37831 
1 1 1 -24 0   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 0   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 0   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 0   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 1   1  o 229.174 13.844  64.722    7.6237  72.962    10.642  56.035    10.927  241.542 18.388  209.961 21.877  31.58086       28.57799 
1 1 1 -24 1   2  o 376.322 26.234  182.468   23.685  182.468   23.685  0.0000    0.0000  376.322 26.234  ?       ?       0.000000       26.23383 
1 1 1 -24 1   3  o 218.256 15.269  59.024    7.9948  70.847    11.835  49.099    10.843  236.644 20.930  195.539 23.435  41.10516       31.42095 
1 1 1 -24 1   4  o 208.779 14.204  53.865    7.1168  54.459    10.208  53.303    9.9272  207.305 20.672  205.246 20.300  2.059387       28.97248 
1 1 1 -24 1   5  o 185.999 28.812  45.931    12.520  0.0000    0.0000  45.931    12.520  ?       ?       185.999 28.812  0.000000       28.81236 
1 1 1 -24 1   6  o 104.152 24.097  14.357    5.9386  19.226    8.7846  10.259    8.0592  118.586 30.509  90.000  30.815  28.58559       43.36312 
1 1 1 -24 1   7  o 157.869 17.847  31.429    6.6829  26.948    10.506  34.473    8.6609  139.907 31.825  163.453 22.548  -23.54602      39.00328 
1 1 1 -24 1   8  o 182.182 19.113  42.033    8.2815  50.262    11.322  32.564    12.145  196.673 24.366  152.752 33.825  43.92163       41.68756 
1 1 1 -24 1   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 1   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 1   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 1   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 2   1  o 58.240  25.183  -0.1284   6.4920  -0.1284   6.4920  0.0000    0.0000  58.240  25.183  ?       ?       0.000000       25.18257 
1 1 1 -24 2   2  o 187.985 16.710  44.066    7.5049  48.483    9.0701  34.475    13.364  196.193 19.403  157.322 35.972  38.87143       40.87081 
1 1 1 -24 2   3  o 247.956 17.630  76.722    10.485  72.084    13.738  83.193    16.227  236.837 24.374  252.907 26.994  -16.07037      36.36963 
1 1 1 -24 2   4  o 75.238  29.377  5.2183    7.7154  8.8279    14.586  3.8160    9.0914  97.954  39.678  75.813  31.092  22.14050       50.40869 
1 1 1 -24 2   5  o 189.617 16.547  44.872    7.4990  47.078    12.464  43.620    9.3882  188.689 28.228  184.924 21.424  3.764633       35.43748 
1 1 1 -24 2   6  o 96.008  27.202  12.310    6.5913  11.994    8.9873  12.679    9.6959  96.136  32.547  98.734  33.799  -2.598770      46.92255 
1 1 1 -24 2   7  o 291.647 16.688  105.959   11.701  117.345   16.635  94.809    16.461  302.903 22.918  270.292 25.528  32.61142       34.30608 
1 1 1 -24 2   8  o 226.760 20.805  65.433    11.263  65.433    11.263  0.0000    0.0000  226.760 20.805  ?       ?       0.000000       20.80532 
1 1 1 -24 2   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 2   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 2   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 2   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 3   1  o 95.064  27.117  11.965    6.5279  11.274    7.4068  14.372    13.816  92.984  29.439  107.902 39.963  -14.91716      49.63577 
1 1 1 -24 3   2  o 89.552  24.012  10.547    5.2974  15.080    6.7038  3.0085    8.6441  106.449 26.253  72.862  30.144  33.58640       39.97306 
1 1 1 -24 3   3  o 197.755 17.747  48.952    8.3830  85.214    20.153  41.364    9.2184  250.792 34.173  180.090 21.635  70.70187       40.44565 
1 1 1 -24 3   4  o 129.355 28.105  22.427    8.5255  0.0000    0.0000  22.427    8.5255  ?       ?       129.355 28.105  0.000000       28.10477 
1 1 1 -24 3   5  o 61.341  25.019  2.2978    5.8463  6.1172    7.4263  -3.9271   9.4807  76.829  29.122  63.203  28.675  13.62605       40.87021 
1 1 1 -24 3   6  o 124.767 19.476  19.916    5.6750  21.989    7.5380  17.204    8.6222  129.056 25.097  112.153 30.872  16.90326       39.78662 
1 1 1 -24 3   7  o 211.678 24.923  58.227    12.493  58.227    12.493  0.0000    0.0000  211.678 24.923  ?       ?       0.000000       24.92336 
1 1 1 -24 3   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 3   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 4   1  o 99.358  20.210  12.765    4.6825  18.052    6.7906  7.9727    6.4656  117.095 24.794  80.743  27.602  36.35110       37.10257 
1 1 1 -24 4   2  o 287.317 14.721  101.894   10.177  84.623    15.390  115.312   13.566  256.344 25.194  303.747 18.589  -47.40311      31.30914 
1 1 1 -24 4   3  o 278.132 28.356  101.218   18.774  0.0000    0.0000  101.218   18.774  ?       ?       278.132 28.356  0.000000       28.35579 
1 1 1 -24 4   4  o 77.715  24.146  7.7346    5.0062  7.0407    6.9402  8.4874    7.2282  78.477  28.443  83.514  29.154  -5.037392      40.73052 
1 1 1 -24 4   5  o 208.057 13.550  53.414    6.7691  55.052    9.3179  51.584    9.8502  209.247 18.640  201.653 20.518  7.594193       27.72099 
1 1 1 -24 4   6  o 122.639 30.900  20.638    9.1436  20.638    9.1436  0.0000    0.0000  122.639 30.900  ?       ?       0.000000       30.90034 
1 1 1 -24 4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 4   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 5   1  o 297.603 17.401  110.216   12.448  116.183   16.157  101.500   19.526  302.740 22.261  277.886 29.558  24.85388       37.00353 
1 1 1 -24 5   2  o 281.947 22.625  101.071   15.271  0.0000    0.0000  101.071   15.271  ?       ?       281.947 22.625  0.000000       22.62462 
1 1 1 -24 5   3  o 70.940  23.023  6.2582    4.5096  8.0162    6.3581  4.4787    6.3970  80.602  27.375  69.441  26.850  11.16064       38.34486 
1 1 1 -24 5   4  o 136.674 19.367  23.778    6.2116  28.346    8.5042  18.553    9.0946  147.228 24.807  116.378 31.574  30.85073       40.15306 
1 1 1 -24 5   5  o 107.039 27.957  15.450    7.3019  15.450    7.3019  0.0000    0.0000  107.039 27.957  ?       ?       0.000000       27.95656 
1 1 1 -24 5   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 5   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 5   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 6   1  o 115.332 27.467  17.795    7.5378  0.0000    0.0000  17.795    7.5378  ?       ?       115.332 27.467  0.000000       27.46674 
1 1 1 -24 6   2  o 268.275 16.074  89.288    10.363  96.037    15.394  83.694    14.014  274.177 23.483  256.188 22.900  17.98959       32.79984 
1 1 1 -24 6   3  o 256.412 19.197  82.593    11.798  77.504    16.882  87.450    16.494  242.105 29.490  259.276 26.732  -17.17055      39.80318 
1 1 1 -24 6   4  o 155.293 23.489  31.269    8.5316  31.269    8.5316  0.0000    0.0000  155.293 23.489  ?       ?       0.000000       23.48920 
1 1 1 -24 6   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 6   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 6   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 6   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 7   1  o 175.085 18.166  38.520    7.5673  24.325    12.160  47.491    9.6674  131.481 36.842  193.362 21.048  -61.88054      42.43032 
1 1 1 -24 7   2  o 113.681 24.435  17.048    6.5067  17.896    9.3663  16.256    9.0458  114.257 32.445  109.252 32.148  5.005325       45.67486 
1 1 1 -24 7   3  o 80.384  31.512  6.1093    8.9071  0.0000    0.0000  6.1093    8.9071  ?       ?       80.384  31.512  0.000000       31.51166 
1 1 1 -24 7   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 7   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 7   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 7   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 8   1  o 147.852 19.029  27.712    6.6351  30.406    9.1956  24.786    9.5833  152.069 25.979  135.178 30.135  16.89107       39.78717 
1 1 1 -24 8   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 8   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 8   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 8   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 8   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 9   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 9   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 9   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 10  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 10  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 10  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -24 11  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -14 2  o 171.070 20.706  38.008    8.3778  38.008    8.3778  0.0000    0.0000  171.070 20.706  ?       ?       0.000000       20.70592 
1 1 1 -23 -14 3  o 375.391 23.679  184.896   21.350  183.920   35.176  185.465   26.865  344.612 43.229  366.320 30.658  -21.70865      52.99621 
1 1 1 -23 -14 4  o 88.951  20.793  10.534    4.3848  6.8341    7.3502  12.578    5.4635  77.031  29.023  96.340  23.664  -19.30892      37.44776 
1 1 1 -23 -14 5  o 222.566 22.739  64.940    12.047  0.0000    0.0000  64.940    12.047  ?       ?       222.566 22.739  0.000000       22.73889 
1 1 1 -23 -14 6  o 216.092 30.077  64.750    15.266  76.735    84.328  64.344    15.523  151.580 73.570  214.735 30.825  -63.15492      79.76640 
1 1 1 -23 -14 7  f 329.111 18.603  137.997   14.721  139.556   19.924  136.123   21.845  323.392 25.731  315.378 29.016  8.014099       38.78113 
1 1 1 -23 -14 8  o 161.433 19.218  33.618    7.3431  44.045    10.824  24.727    9.9953  180.986 25.475  131.006 31.904  49.97913       40.82718 
1 1 1 -23 -14 9  o 197.900 23.987  52.020    11.227  52.842    13.748  50.374    19.450  194.533 30.256  174.749 45.621  19.78397       54.74187 
1 1 1 -23 -14 10 o 190.835 13.902  45.509    6.3608  41.036    8.9605  50.052    9.0311  177.135 21.385  197.230 19.210  -20.09482      28.74618 
1 1 1 -23 -14 11 o 50.969  20.594  1.8020    3.9181  -3.3767   6.8952  4.2715    4.7615  52.639  24.101  62.663  23.412  -10.02317      33.60038 
1 1 1 -23 -13 1  o 143.100 21.293  26.782    7.1325  26.782    7.1325  0.0000    0.0000  143.100 21.293  ?       ?       0.000000       21.29317 
1 1 1 -23 -13 2  o 141.896 16.104  25.493    5.4193  13.308    9.4758  31.415    6.6064  98.041  33.417  156.949 17.746  -58.90857      37.83683 
1 1 1 -23 -13 3  o 130.232 14.191  21.290    4.3897  25.433    6.5519  17.914    5.9131  140.057 19.939  116.338 21.855  23.71939       29.58413 
1 1 1 -23 -13 4  o 272.396 25.136  98.276    16.344  0.0000    0.0000  98.276    16.344  ?       ?       272.396 25.136  0.000000       25.13612 
1 1 1 -23 -13 5  o 239.336 16.006  71.977    9.1951  82.469    16.272  67.055    11.145  246.993 27.769  228.172 20.449  18.82162       34.48583 
1 1 1 -23 -13 6  o 107.550 17.726  14.924    4.4425  11.049    6.2470  18.888    6.3189  89.968  26.778  119.068 22.812  -29.10023      35.17775 
1 1 1 -23 -13 7  o 218.324 21.182  61.753    11.025  56.390    16.255  66.321    15.002  197.249 35.437  220.162 28.924  -22.91327      45.74257 
1 1 1 -23 -13 8  o 176.236 19.245  39.921    8.0552  38.693    9.0282  44.714    17.838  171.743 22.300  167.220 43.705  4.522797       49.06582 
1 1 1 -23 -13 9  o 30.440  14.853  -6.2746   3.5644  -5.7784   5.4737  -6.6399   4.6968  42.296  20.044  36.847  17.756  5.449032       26.77787 
1 1 1 -23 -13 10 o 224.584 18.020  64.223    9.6882  0.0000    0.0000  64.223    9.6882  ?       ?       224.584 18.020  0.000000       18.01951 
1 1 1 -23 -13 11 o 142.055 19.038  26.090    6.3648  93.646    68.974  25.510    6.3921  161.943 74.897  140.274 19.393  21.66916       77.36671 
1 1 1 -23 -13 12 o 132.539 14.705  22.161    4.6261  35.485    8.0017  15.472    5.6697  165.081 20.519  107.310 22.600  57.77155       30.52501 
1 1 1 -23 -13 13 o 154.590 20.453  31.178    7.4464  29.260    11.248  32.675    9.9352  141.345 33.481  153.764 27.786  -12.41963      43.50867 
1 1 1 -23 -12 1  o 42.416  18.151  0.1176    3.3064  3.2872    6.8695  -0.8382   3.7721  66.654  27.144  42.457  18.754  24.19730       32.99289 
1 1 1 -23 -12 2  o 307.146 16.413  118.308   12.127  117.426   16.195  119.435   18.296  301.179 22.434  300.923 25.421  0.2559204      33.90472 
1 1 1 -23 -12 3  o 224.544 22.095  65.305    11.823  0.0000    0.0000  65.305    11.823  ?       ?       224.544 22.095  0.000000       22.09496 
1 1 1 -23 -12 4  o 59.992  20.889  4.2361    3.7095  7.0605    6.5491  2.9018    4.5012  76.698  27.653  57.432  22.434  19.26530       35.60845 
1 1 1 -23 -12 5  o 322.680 17.533  131.139   13.607  124.866   17.996  139.515   20.793  309.013 24.318  324.083 26.816  -15.06979      36.20006 
1 1 1 -23 -12 6  o 256.523 21.754  84.922    13.345  76.584    18.593  93.782    19.166  233.211 34.026  261.398 30.972  -28.18716      46.01093 
1 1 1 -23 -12 7  o 58.898  23.407  2.8177    4.9757  1.1316    5.3937  12.447    12.889  55.774  23.495  99.399  38.197  -43.62434      44.84489 
1 1 1 -23 -12 8  o 93.056  20.501  11.436    4.4813  16.339    7.8384  9.0556    5.4619  108.177 29.297  82.410  25.153  25.76653       38.61303 
1 1 1 -23 -12 9  o 131.200 18.573  22.147    5.7186  25.676    9.9264  20.394    6.9963  134.744 31.139  123.189 24.387  11.55453       39.55223 
1 1 1 -23 -12 10 o 79.459  33.953  3.4541    11.540  0.0000    0.0000  3.4541    11.540  ?       ?       79.459  33.953  0.000000       33.95339 
1 1 1 -23 -12 11 o 211.783 14.675  56.113    7.4567  69.971    17.726  53.134    8.2193  220.889 34.356  204.972 16.756  15.91641       38.22380 
1 1 1 -23 -12 12 o 90.405  23.337  11.065    5.1283  15.810    10.655  9.6338    5.8506  104.717 35.438  84.402  26.083  20.31480       44.00183 
1 1 1 -23 -12 13 o 178.365 30.026  44.460    12.471  44.460    12.471  0.0000    0.0000  178.365 30.026  ?       ?       0.000000       30.02599 
1 1 1 -23 -12 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -11 1  f 240.335 14.820  71.884    8.5572  64.181    17.155  74.436    9.8733  213.777 34.406  243.492 16.900  -29.71477      38.33311 
1 1 1 -23 -11 2  f 178.070 13.882  39.408    5.9209  0.0000    0.0000  39.408    5.9209  ?       ?       178.070 13.882  0.000000       13.88235 
1 1 1 -23 -11 3  o 96.958  16.338  12.007    3.6887  9.7428    7.1950  12.815    4.2962  86.559  29.122  99.520  18.564  -12.96101      34.53539 
1 1 1 -23 -11 4  o 127.873 14.710  20.506    4.4585  35.393    9.9095  16.728    4.9923  163.036 26.053  113.960 18.801  49.07655       32.12780 
1 1 1 -23 -11 5  o 166.740 12.828  34.431    5.1242  36.140    11.377  33.996    5.7393  162.310 30.143  165.085 14.549  -2.775101      33.47077 
1 1 1 -23 -11 6  o 82.242  26.471  8.8424    5.9692  8.8424    5.9692  0.0000    0.0000  82.242  26.471  ?       ?       0.000000       26.47103 
1 1 1 -23 -11 7  o 267.456 15.886  89.375    10.211  90.868    17.847  88.649    12.451  259.905 28.933  264.005 19.676  -4.099701      34.98947 
1 1 1 -23 -11 8  o 181.816 14.237  41.169    6.1995  52.150    9.0322  31.387    8.5246  202.630 18.673  154.445 23.611  48.18440       30.10263 
1 1 1 -23 -11 9  f 91.265  24.934  11.238    5.6486  0.0000    0.0000  11.238    5.6486  ?       ?       91.265  24.934  0.000000       24.93405 
1 1 1 -23 -11 10 f 206.826 15.689  53.618    7.7755  81.659    17.717  46.929    8.6534  243.836 30.781  191.808 18.934  52.02858       36.13816 
1 1 1 -23 -11 11 o 132.750 15.859  22.296    4.9823  33.268    11.460  19.738    5.5325  153.372 31.986  123.508 19.176  29.86407       37.29370 
1 1 1 -23 -11 12 f 199.379 40.553  60.488    18.855  60.488    18.855  0.0000    0.0000  199.379 40.553  ?       ?       0.000000       40.55342 
1 1 1 -23 -11 13 o 102.717 23.765  14.289    5.7763  31.756    13.043  10.027    6.4425  145.285 37.069  86.091  27.479  59.19349       46.14373 
1 1 1 -23 -11 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -11 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -10 1  o 127.237 19.539  20.815    5.8105  0.0000    0.0000  20.815    5.8105  ?       ?       127.237 19.539  0.000000       19.53913 
1 1 1 -23 -10 2  o 152.503 18.308  29.529    6.6060  27.909    21.694  29.695    6.9353  134.600 50.034  152.545 19.260  -17.94501      53.61305 
1 1 1 -23 -10 3  o 88.902  18.719  10.266    3.8904  10.072    7.9192  10.328    4.4666  88.647  30.539  88.554  21.178  0.9281921E-01  37.16399 
1 1 1 -23 -10 4  o 133.182 14.099  22.131    4.4644  31.452    7.5881  17.196    5.5211  156.478 20.585  115.035 20.638  41.44293       29.14943 
1 1 1 -23 -10 5  o 61.017  26.555  -0.1385   7.3150  -0.1385   7.3150  0.0000    0.0000  61.017  26.555  ?       ?       0.000000       26.55473 
1 1 1 -23 -10 6  o 151.424 20.902  29.553    7.4377  31.812    10.919  27.599    10.159  151.995 30.813  141.416 30.643  10.57925       43.45560 
1 1 1 -23 -10 7  o 62.507  21.034  4.7391    3.7537  8.2649    6.8953  3.2542    4.4749  81.525  28.474  58.743  22.524  22.78157       36.30566 
1 1 1 -23 -10 8  o 77.747  22.823  7.9352    4.5636  0.0000    0.0000  7.9352    4.5636  ?       ?       77.747  22.823  0.000000       22.82269 
1 1 1 -23 -10 9  o 352.546 22.191  159.712   18.792  172.726   30.834  152.023   23.702  348.478 37.226  336.293 29.492  12.18518       47.49291 
1 1 1 -23 -10 10 o 75.548  19.739  7.4926    3.6394  12.851    10.165  6.7046    3.8978  98.120  34.548  71.725  21.102  26.39480       40.48323 
1 1 1 -23 -10 11 o 192.954 37.604  54.263    16.887  54.263    16.887  0.0000    0.0000  192.954 37.604  ?       ?       0.000000       37.60353 
1 1 1 -23 -10 12 o 238.659 16.877  71.751    9.6612  80.312    14.529  64.965    12.935  246.887 24.708  221.987 24.545  24.90068       34.82771 
1 1 1 -23 -10 13 f 171.114 14.173  36.595    5.8027  34.899    12.025  37.109    6.6250  156.201 32.928  171.439 16.199  -15.23825      36.69661 
1 1 1 -23 -10 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -10 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -10 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -9  1  o 107.539 14.780  14.542    3.7359  1.6961    22.851  14.895    3.7869  101.651 45.452  108.854 14.792  -7.202858      47.79876 
1 1 1 -23 -9  2  o 153.635 10.964  29.009    4.0401  16.664    6.4717  36.893    5.1717  111.900 24.625  172.924 12.472  -61.02390      27.60282 
1 1 1 -23 -9  3  o 67.253  20.000  5.7982    3.4859  17.821    6.2954  0.4815    4.1863  116.340 23.228  48.659  20.608  67.68137       31.05179 
1 1 1 -23 -9  4  o 266.277 26.194  92.704    16.621  92.704    16.621  0.0000    0.0000  266.277 26.194  ?       ?       0.000000       26.19400 
1 1 1 -23 -9  5  o 84.173  18.791  9.2101    3.7218  5.0074    6.3777  11.380    4.5831  70.552  26.930  93.182  20.890  -22.63049      34.08230 
1 1 1 -23 -9  6  o 63.088  19.815  5.0013    3.3617  6.3352    7.5141  4.6675    3.7589  77.197  29.286  62.293  21.049  14.90442       36.06598 
1 1 1 -23 -9  7  o 159.797 14.230  31.764    5.4324  0.0000    0.0000  31.764    5.4324  ?       ?       159.797 14.230  0.000000       14.23010 
1 1 1 -23 -9  8  o 76.431  21.673  7.6476    4.1824  14.399    8.6743  5.6026    4.7740  102.469 31.775  68.403  23.704  34.06590       39.64280 
1 1 1 -23 -9  9  o 68.878  21.755  6.0321    4.0468  4.1215    9.0287  6.5124    4.5270  75.455  30.969  71.621  23.053  3.833900       38.60727 
1 1 1 -23 -9  10 o 106.522 36.724  15.661    11.452  15.661    11.452  0.0000    0.0000  106.522 36.724  ?       ?       0.000000       36.72385 
1 1 1 -23 -9  11 o 243.108 17.932  74.573    10.451  74.379    14.095  74.811    15.574  238.147 24.882  236.584 27.797  1.562668       37.30670 
1 1 1 -23 -9  12 o 133.111 19.805  22.886    6.1709  38.396    13.926  19.096    6.8836  162.531 36.398  119.285 24.716  43.24603       43.99646 
1 1 1 -23 -9  13 o 73.201  24.028  6.8599    4.9052  0.0000    0.0000  6.8599    4.9052  ?       ?       73.201  24.028  0.000000       24.02819 
1 1 1 -23 -9  14 o 63.760  25.932  3.0046    6.2598  0.0000    0.0000  3.0046    6.2598  ?       ?       63.760  25.932  0.000000       25.93199 
1 1 1 -23 -9  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -9  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -8  1  o 99.868  17.557  12.752    4.0786  12.736    7.0923  12.760    4.9854  97.410  28.412  98.731  21.524  -1.321053      35.64445 
1 1 1 -23 -8  2  o 62.453  18.107  4.9771    2.8882  13.941    5.8595  2.1004    3.3195  102.556 24.080  49.861  19.325  52.69497       30.87531 
1 1 1 -23 -8  3  o 60.562  22.112  3.9265    4.2052  3.9265    4.2052  0.0000    0.0000  60.562  22.112  ?       ?       0.000000       22.11190 
1 1 1 -23 -8  4  o 117.053 14.475  17.134    4.0036  15.365    5.6307  18.943    5.6937  108.326 22.275  121.347 20.141  -13.02164      30.03017 
1 1 1 -23 -8  5  o 58.258  20.563  3.8323    3.6026  16.119    7.0689  -0.4790   4.1873  109.468 26.935  46.068  20.069  63.39945       33.58943 
1 1 1 -23 -8  6  o 118.610 16.068  17.733    4.4828  0.0000    0.0000  17.733    4.4828  ?       ?       118.610 16.068  0.000000       16.06754 
1 1 1 -23 -8  7  o 69.030  20.908  6.0981    3.7837  8.0418    8.3303  5.5929    4.2471  83.735  31.028  67.430  22.368  16.30558       38.24977 
1 1 1 -23 -8  8  o 126.802 16.700  20.316    4.9881  18.023    9.5056  21.187    5.8598  113.766 32.808  128.544 19.493  -14.77887      38.16180 
1 1 1 -23 -8  9  o 253.076 17.387  80.308    10.559  101.272   19.786  71.961    12.485  274.448 30.369  236.810 22.093  37.63771       37.55488 
1 1 1 -23 -8  10 o 102.088 25.847  14.056    6.3755  10.079    8.7941  18.462    9.2563  89.705  32.080  114.909 32.123  -25.20398      45.39869 
1 1 1 -23 -8  11 o 80.713  23.688  8.5935    4.9167  11.995    11.016  7.7474    5.4943  97.191  35.739  77.750  25.425  19.44118       43.86034 
1 1 1 -23 -8  12 o 193.108 14.512  46.441    6.7160  44.863    12.312  47.110    8.0131  181.865 29.017  193.242 17.361  -11.37692      33.81367 
1 1 1 -23 -8  13 o 282.687 16.515  100.213   11.222  149.446   41.714  96.372    11.652  285.412 62.292  276.539 17.543  8.872894       64.71524 
1 1 1 -23 -8  14 o 84.650  26.729  9.5850    6.1095  15.918    11.656  7.1862    7.1739  105.998 37.021  78.028  28.815  27.96982       46.91380 
1 1 1 -23 -8  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -8  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -8  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -7  1  o 152.758 13.404  28.864    4.8931  24.681    6.5464  34.161    7.3658  139.051 20.082  164.448 18.896  -25.39729      27.57393 
1 1 1 -23 -7  2  o 223.034 19.281  62.599    10.280  62.599    10.280  0.0000    0.0000  223.034 19.281  ?       ?       0.000000       19.28108 
1 1 1 -23 -7  3  o 245.217 12.794  73.917    7.5482  67.908    15.317  75.845    8.6747  227.097 28.567  247.747 14.568  -20.64923      32.06708 
1 1 1 -23 -7  4  o 265.620 11.687  86.452    7.4762  99.512    11.905  77.948    9.6066  282.448 17.546  250.574 15.963  31.87415       23.72086 
1 1 1 -23 -7  5  o 153.449 19.621  29.911    7.1028  0.0000    0.0000  29.911    7.1028  ?       ?       153.449 19.621  0.000000       19.62103 
1 1 1 -23 -7  6  o 65.628  18.407  5.5310    3.0340  8.1152    5.7587  4.5381    3.5696  79.973  26.021  61.413  20.510  18.56027       33.13284 
1 1 1 -23 -7  7  o 145.266 12.972  26.106    4.5014  22.419    8.9585  27.351    5.2064  128.441 29.511  148.204 14.746  -19.76300      32.99025 
1 1 1 -23 -7  8  o 105.469 22.872  14.651    5.6559  16.020    11.277  14.191    6.5376  108.460 36.458  102.833 26.248  5.627060       44.92352 
1 1 1 -23 -7  9  o 91.970  25.866  11.293    5.9822  15.036    8.8310  8.1188    8.1325  104.790 31.983  83.530  30.709  21.25997       44.33901 
1 1 1 -23 -7  10 o 194.067 15.787  47.024    7.3328  37.539    13.469  51.019    8.7418  162.918 35.269  201.121 18.201  -38.20282      39.68845 
1 1 1 -23 -7  11 o 79.496  24.026  8.2749    5.0001  17.099    9.8275  5.1927    5.8080  110.519 33.741  69.437  25.874  41.08215       42.51946 
1 1 1 -23 -7  12 o 139.661 17.756  24.788    5.8516  0.0000    0.0000  24.788    5.8516  ?       ?       139.661 17.756  0.000000       17.75554 
1 1 1 -23 -7  13 o 149.696 19.472  28.749    6.8705  29.304    13.038  28.535    8.0839  140.997 37.610  147.214 23.538  -6.217438      44.36853 
1 1 1 -23 -7  14 o 144.644 17.604  26.639    6.0208  42.563    11.169  20.117    7.1483  177.956 26.830  122.207 25.070  55.74908       36.72033 
1 1 1 -23 -7  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -7  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -7  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -6  1  o 170.472 21.534  37.050    8.6653  37.050    8.6653  0.0000    0.0000  170.472 21.534  ?       ?       0.000000       21.53448 
1 1 1 -23 -6  2  o 220.893 12.044  59.841    6.3984  52.572    8.8406  67.838    9.2723  204.972 18.049  233.647 16.545  -28.67558      24.48499 
1 1 1 -23 -6  3  o 85.273  17.374  9.3229    3.4552  11.577    4.8284  6.9575    4.9465  94.181  21.684  74.591  24.105  19.59025       32.42268 
1 1 1 -23 -6  4  o 53.347  20.792  2.3392    3.8596  0.0000    0.0000  2.3392    3.8596  ?       ?       53.347  20.792  0.000000       20.79240 
1 1 1 -23 -6  5  o 170.520 11.832  35.720    4.8409  34.416    6.7717  37.082    6.9230  165.787 17.167  172.252 16.863  -6.465591      24.06390 
1 1 1 -23 -6  6  o 131.717 15.462  21.689    4.8234  29.131    8.9417  18.635    5.7283  148.960 25.798  120.410 20.435  28.54955       32.91081 
1 1 1 -23 -6  7  o 168.167 13.148  34.913    5.2955  49.332    12.223  31.582    5.8756  194.031 26.809  159.200 15.483  34.83044       30.95878 
1 1 1 -23 -6  8  o 306.865 24.243  121.024   17.815  121.024   17.815  0.0000    0.0000  306.865 24.243  ?       ?       0.000000       24.24310 
1 1 1 -23 -6  9  o 71.685  22.261  6.5521    4.2558  4.7487    9.6723  6.9850    4.7392  79.022  32.199  74.132  23.558  4.890404       39.89666 
1 1 1 -23 -6  10 o 101.561 21.758  13.538    5.1743  16.601    8.6787  11.850    6.4450  109.762 31.252  94.024  26.984  15.73849       41.28953 
1 1 1 -23 -6  11 o 288.100 17.169  103.880   11.888  0.0000    0.0000  103.880   11.888  ?       ?       288.100 17.169  0.000000       17.16909 
1 1 1 -23 -6  12 o 57.566  23.231  2.2938    4.9790  5.6512    10.244  1.2553    5.6972  81.760  33.203  57.637  24.205  24.12327       41.08918 
1 1 1 -23 -6  13 o 98.149  22.326  12.780    5.1705  11.647    9.3719  13.276    6.1994  94.388  33.179  99.073  25.702  -4.684593      41.96947 
1 1 1 -23 -6  14 o 92.379  32.482  11.183    8.9829  11.183    8.9829  0.0000    0.0000  92.379  32.482  ?       ?       0.000000       32.48221 
1 1 1 -23 -6  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -6  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -6  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -5  1  o 189.222 16.075  44.474    7.2740  47.199    10.900  42.285    9.7672  191.759 24.073  181.958 22.728  9.801422       33.10748 
1 1 1 -23 -5  2  o 35.496  15.637  -0.6723   2.6061  -2.3391   4.3951  0.2314    3.2365  43.001  19.515  42.721  18.108  0.2800179      26.62223 
1 1 1 -23 -5  3  o 190.251 17.509  45.192    7.9522  0.0000    0.0000  45.192    7.9522  ?       ?       190.251 17.509  0.000000       17.50945 
1 1 1 -23 -5  4  o 124.748 16.139  19.506    4.7469  18.431    11.137  19.745    5.2474  116.169 36.001  125.006 17.897  -8.837090      40.20449 
1 1 1 -23 -5  5  o 162.979 14.747  32.933    5.7396  41.134    11.478  30.198    6.6277  176.942 27.784  154.988 18.050  21.95395       33.13252 
1 1 1 -23 -5  6  o 46.317  19.364  0.6536    3.6215  0.3953    7.9475  0.7213    4.0684  65.089  28.001  48.948  20.499  16.14133       34.70265 
1 1 1 -23 -5  7  o 298.100 26.371  114.968   18.783  114.968   18.783  0.0000    0.0000  298.100 26.371  ?       ?       0.000000       26.37074 
1 1 1 -23 -5  8  o 230.956 14.659  65.981    8.1315  54.013    12.508  74.741    10.701  203.604 26.042  244.275 18.279  -40.67049      31.81651 
1 1 1 -23 -5  9  o 218.947 15.039  59.453    7.9013  39.221    14.161  68.598    9.5211  167.066 36.161  234.439 16.936  -67.37228      39.93034 
1 1 1 -23 -5  10 o 336.405 21.998  144.157   17.768  0.0000    0.0000  144.157   17.768  ?       ?       336.405 21.998  0.000000       21.99793 
1 1 1 -23 -5  11 o 190.802 14.918  45.284    6.8171  42.058    13.310  46.431    7.9371  174.538 32.792  192.261 17.284  -17.72255      37.06779 
1 1 1 -23 -5  12 o 70.971  23.332  6.3101    4.6243  9.7429    8.4090  4.8218    5.5367  88.310  31.393  67.521  25.242  20.78855       40.28224 
1 1 1 -23 -5  13 o 275.625 31.032  103.187   20.291  103.187   20.291  0.0000    0.0000  275.625 31.032  ?       ?       0.000000       31.03159 
1 1 1 -23 -5  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -5  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -5  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -5  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -4  1  o 129.107 15.299  20.772    4.6761  12.674    6.0060  33.237    7.4513  98.128  25.217  162.426 19.384  -64.29751      31.80627 
1 1 1 -23 -4  2  o 161.091 14.085  32.062    5.4229  31.338    10.718  32.311    6.2870  153.404 30.016  161.074 16.396  -7.669006      34.20205 
1 1 1 -23 -4  3  o 59.482  21.304  3.8509    3.8797  11.638    7.7735  1.2678    4.4772  94.787  30.177  52.755  21.747  42.03215       37.19645 
1 1 1 -23 -4  4  o 156.432 12.857  30.140    4.8130  30.790    9.7655  29.932    5.5314  153.043 27.438  155.351 14.932  -2.308136      31.23808 
1 1 1 -23 -4  5  o 214.939 15.104  57.117    7.7876  56.051    10.944  58.211    11.084  210.232 21.883  214.357 21.717  -4.124863      30.82997 
1 1 1 -23 -4  6  o 153.206 34.574  32.305    12.483  32.305    12.483  0.0000    0.0000  153.206 34.574  ?       ?       0.000000       34.57428 
1 1 1 -23 -4  7  o 213.323 14.837  56.284    7.5938  56.320    11.469  56.255    10.133  209.941 23.004  211.179 20.119  -1.237320      30.56030 
1 1 1 -23 -4  8  f 210.939 15.205  55.148    7.6914  57.314    14.934  54.366    8.9729  207.180 30.792  208.345 18.016  -1.165359      35.67543 
1 1 1 -23 -4  9  o 266.416 20.617  89.738    13.157  0.0000    0.0000  89.738    13.157  ?       ?       266.416 20.617  0.000000       20.61663 
1 1 1 -23 -4  10 o 276.637 16.111  95.165    10.713  109.289   19.662  89.201    12.777  287.773 28.682  265.668 20.069  22.10492       35.00623 
1 1 1 -23 -4  11 o 170.464 15.926  36.330    6.4782  29.924    9.8326  41.243    8.6115  149.130 28.346  179.925 20.172  -30.79503      34.79051 
1 1 1 -23 -4  12 o 109.258 22.729  15.741    5.7999  22.394    10.736  12.999    6.8922  125.727 34.386  98.012  27.832  27.71501       44.23792 
1 1 1 -23 -4  13 o 238.495 19.792  72.279    11.293  69.626    13.089  80.007    22.338  231.549 23.751  233.377 41.151  -1.828766      47.51306 
1 1 1 -23 -4  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -4  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -4  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -4  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -3  1  o 65.851  20.391  5.4110    3.5737  6.6250    4.7776  3.8688    5.3845  73.218  23.692  64.690  24.731  8.528160       34.24836 
1 1 1 -23 -3  2  o 231.874 17.917  66.903    9.9522  0.0000    0.0000  66.903    9.9522  ?       ?       231.874 17.917  0.000000       17.91693 
1 1 1 -23 -3  3  o 139.482 17.138  24.365    5.6498  30.107    9.0184  20.655    7.2485  152.328 25.418  125.858 24.738  26.46954       35.46876 
1 1 1 -23 -3  4  o 86.037  20.161  9.5804    4.1142  15.451    9.7069  8.2949    4.5423  107.757 33.645  80.096  22.543  27.66129       40.49888 
1 1 1 -23 -3  5  o 67.003  28.670  0.6935    8.2483  0.6935    8.2483  0.0000    0.0000  67.003  28.670  ?       ?       0.000000       28.66972 
1 1 1 -23 -3  6  o 146.995 15.577  26.901    5.4438  25.250    9.4860  27.712    6.6474  137.358 29.487  148.143 19.025  -10.78493      35.09187 
1 1 1 -23 -3  7  o 73.500  24.926  6.5254    5.2713  -0.2564   9.6967  9.3702    6.2803  70.106  30.541  85.475  27.114  -15.36855      40.84027 
1 1 1 -23 -3  8  o 273.894 19.683  94.226    12.928  0.0000    0.0000  94.226    12.928  ?       ?       273.894 19.683  0.000000       19.68291 
1 1 1 -23 -3  9  o 186.516 17.463  43.576    7.7720  40.636    13.938  44.902    9.3626  171.333 34.883  187.875 21.001  -16.54192      40.71673 
1 1 1 -23 -3  10 o 264.127 14.329  86.216    9.1026  89.203    13.819  83.926    12.098  264.707 21.817  258.019 19.568  6.688568       29.30646 
1 1 1 -23 -3  11 o 174.243 21.837  39.019    8.9847  36.748    13.575  40.790    11.986  161.297 35.795  174.063 29.580  -12.76620      46.43505 
1 1 1 -23 -3  12 o 173.641 24.768  39.495    10.089  41.573    12.583  35.755    16.882  174.582 30.990  153.477 43.551  21.10526       53.45172 
1 1 1 -23 -3  13 o 120.499 20.728  18.851    5.8127  13.316    9.6906  21.962    7.2647  99.565  33.796  128.766 24.258  -29.20142      41.60089 
1 1 1 -23 -3  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -3  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -3  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -3  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -2  1  o 203.490 27.472  53.612    13.152  0.0000    0.0000  53.612    13.152  ?       ?       203.490 27.472  0.000000       27.47204 
1 1 1 -23 -2  2  o 205.246 13.280  51.742    6.5451  56.388    11.545  49.542    7.9455  210.792 23.061  199.843 16.619  10.94891       28.42529 
1 1 1 -23 -2  3  o 313.622 14.637  120.947   11.052  126.149   15.246  115.186   16.044  317.835 19.970  302.514 22.121  15.32010       29.80127 
1 1 1 -23 -2  4  o 195.453 22.023  48.404    10.211  48.404    10.211  0.0000    0.0000  195.453 22.023  ?       ?       0.000000       22.02331 
1 1 1 -23 -2  5  o 183.726 16.196  41.912    7.1105  38.334    12.780  43.516    8.5574  168.863 32.527  186.167 19.320  -17.30353      37.83264 
1 1 1 -23 -2  6  o 203.001 13.215  50.677    6.4415  53.547    10.294  48.830    8.2582  205.893 21.003  197.899 17.464  7.993332       27.31451 
1 1 1 -23 -2  7  o 318.722 27.848  131.688   21.213  0.0000    0.0000  131.688   21.213  ?       ?       318.722 27.848  0.000000       27.84810 
1 1 1 -23 -2  8  o 202.333 13.568  50.460    6.5893  65.162    11.123  42.510    8.1790  227.212 20.497  183.903 18.681  43.30830       27.73252 
1 1 1 -23 -2  9  f 138.608 17.583  24.221    5.7517  20.186    10.578  25.915    6.8534  120.634 34.553  142.398 20.527  -21.76431      40.19041 
1 1 1 -23 -2  10 o 415.120 20.976  217.769   20.954  221.987   23.977  204.133   43.111  416.319 23.957  366.438 50.036  49.88113       55.47586 
1 1 1 -23 -2  11 o 86.282  33.889  7.4212    10.319  7.4212    10.319  0.0000    0.0000  86.282  33.889  ?       ?       0.000000       33.88932 
1 1 1 -23 -2  12 o 385.622 17.727  186.119   16.460  173.362   23.963  197.513   22.648  363.193 27.534  391.490 24.078  -28.29694      36.57742 
1 1 1 -23 -2  13 o 96.036  22.287  12.205    5.0673  4.1815    8.5831  16.498    6.2782  74.416  30.328  111.329 24.061  -36.91306      38.71367 
1 1 1 -23 -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -2  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -1  1  o 115.778 19.785  17.073    5.3318  16.580    7.2071  17.671    7.9245  112.104 26.961  115.375 28.595  -3.271149      39.30102 
1 1 1 -23 -1  2  o 315.349 15.907  122.605   12.072  116.124   17.683  128.261   16.520  302.639 24.409  319.825 21.520  -17.18579      32.54085 
1 1 1 -23 -1  3  o 322.157 30.179  134.847   23.199  134.847   23.199  0.0000    0.0000  322.157 30.179  ?       ?       0.000000       30.17915 
1 1 1 -23 -1  4  o 157.467 14.738  30.687    5.5377  38.829    8.8146  25.378    7.1176  175.156 21.281  141.027 21.591  34.12898       30.31603 
1 1 1 -23 -1  5  o 293.448 17.816  106.943   12.562  98.480    16.943  117.275   18.721  277.472 25.580  302.782 25.857  -25.30994      36.37205 
1 1 1 -23 -1  6  o 346.661 24.432  152.882   20.316  0.0000    0.0000  152.882   20.316  ?       ?       346.661 24.432  0.000000       24.43165 
1 1 1 -23 -1  7  o 149.212 16.003  27.761    5.6747  36.729    10.608  24.166    6.7166  167.440 27.172  137.549 20.881  29.89032       34.26900 
1 1 1 -23 -1  8  o 205.865 17.153  52.853    8.4476  59.095    12.154  47.018    11.750  214.686 23.851  190.040 26.315  24.64612       35.51594 
1 1 1 -23 -1  9  o 73.045  23.703  6.6629    4.7801  1.7278    8.7164  8.7855    5.7164  70.316  29.757  82.576  25.824  -12.26009      39.40000 
1 1 1 -23 -1  10 o 239.740 30.749  76.838    17.388  76.838    17.388  0.0000    0.0000  239.740 30.749  ?       ?       0.000000       30.74893 
1 1 1 -23 -1  11 o 110.357 21.728  15.900    5.5828  16.076    8.9143  15.786    7.1611  108.214 31.933  108.131 27.402  0.8368683E-01  42.07801 
1 1 1 -23 -1  12 f 205.185 14.693  52.281    7.2301  27.607    11.407  68.851    9.3477  140.029 34.071  234.735 16.602  -94.70549      37.90017 
1 1 1 -23 -1  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -1  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -1  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 -1  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 0   1  o 384.661 17.766  183.077   16.454  200.414   23.637  166.778   22.918  398.033 24.719  361.797 26.421  36.23618       36.18134 
1 1 1 -23 0   2  o 260.294 14.798  83.360    9.2611  78.198    11.783  91.701    14.979  250.275 19.660  269.420 23.256  -19.14528      30.45191 
1 1 1 -23 0   3  o 246.062 22.105  76.300    12.992  80.173    16.045  68.926    22.139  249.742 27.043  221.593 42.935  28.14880       50.74131 
1 1 1 -23 0   4  o 326.761 16.738  131.985   13.160  142.750   18.809  121.661   18.420  336.218 23.317  309.335 24.875  26.88223       34.09447 
1 1 1 -23 0   5  o 274.354 15.695  92.923    10.352  102.104   19.053  89.078    12.331  280.743 28.505  267.109 19.251  13.63422       34.39710 
1 1 1 -23 0   6  o 248.338 21.481  77.787    12.752  96.416    22.843  69.354    15.370  266.734 36.424  230.889 28.155  35.84462       46.03722 
1 1 1 -23 0   7  o 63.754  24.460  3.7379    5.2793  1.9363    8.1558  5.0372    6.9261  69.146  28.995  72.824  27.997  -3.678169      40.30520 
1 1 1 -23 0   8  o 212.964 15.002  56.123    7.6638  55.867    12.428  56.280    9.7348  207.936 25.276  211.604 19.267  -3.667648      31.78172 
1 1 1 -23 0   9  o 361.616 26.792  169.425   23.224  169.425   23.224  0.0000    0.0000  361.616 26.792  ?       ?       0.000000       26.79171 
1 1 1 -23 0   10 o 158.147 15.198  31.157    5.7314  29.187    9.4411  32.306    7.2124  148.088 27.417  159.680 19.087  -11.59160      33.40609 
1 1 1 -23 0   11 o 163.742 17.930  33.815    6.9722  20.405    11.421  41.782    8.8030  120.246 36.304  181.079 20.496  -60.83279      41.69017 
1 1 1 -23 0   12 o 184.136 25.304  44.454    10.952  0.0000    0.0000  44.454    10.952  ?       ?       184.136 25.304  0.000000       25.30432 
1 1 1 -23 0   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 0   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 0   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 1   1  o 271.944 21.367  92.719    13.916  104.007   17.551  73.609    22.836  285.802 25.711  229.802 42.733  56.00049       49.87180 
1 1 1 -23 1   2  o 337.531 20.375  142.169   16.526  142.169   16.526  0.0000    0.0000  337.531 20.375  ?       ?       0.000000       20.37490 
1 1 1 -23 1   3  o 228.790 14.478  64.420    7.9559  70.913    12.455  59.944    10.340  237.216 21.999  218.850 19.784  18.36594       29.58641 
1 1 1 -23 1   4  o 401.929 20.283  201.633   19.618  210.920   25.535  188.255   30.648  406.746 26.142  377.363 34.005  29.38321       42.89250 
1 1 1 -23 1   5  o 213.841 19.772  57.354    10.092  0.0000    0.0000  57.354    10.092  ?       ?       213.841 19.772  0.000000       19.77225 
1 1 1 -23 1   6  o 288.887 14.872  102.845   10.337  108.347   16.074  98.964    13.500  292.491 22.947  281.047 20.027  11.44391       30.45696 
1 1 1 -23 1   7  o 107.887 24.905  15.344    6.3556  15.731    8.5657  14.870    9.4798  108.119 31.133  105.611 33.288  2.507744       45.57796 
1 1 1 -23 1   8  o 114.773 30.114  17.832    8.4469  17.832    8.4469  0.0000    0.0000  114.773 30.114  ?       ?       0.000000       30.11353 
1 1 1 -23 1   9  o 74.005  26.490  6.2909    5.9977  4.2994    8.8974  7.9495    8.1199  76.279  30.956  83.518  30.688  -7.239189      43.58957 
1 1 1 -23 1   10 o 64.168  25.868  2.9252    6.1668  5.0169    7.2679  -2.4523   11.653  73.301  28.543  72.493  32.433  0.8080139      43.20436 
1 1 1 -23 1   11 f 162.043 21.089  33.657    8.0547  0.0000    0.0000  33.657    8.0547  ?       ?       162.043 21.089  0.000000       21.08895 
1 1 1 -23 1   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 1   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 1   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 1   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 2   1  o 193.637 23.926  47.741    10.947  47.741    10.947  0.0000    0.0000  193.637 23.926  ?       ?       0.000000       23.92558 
1 1 1 -23 2   2  o 307.377 20.177  117.909   14.890  107.208   21.193  128.342   20.926  286.693 31.117  316.298 27.682  -29.60458      41.64839 
1 1 1 -23 2   3  o 329.936 15.049  133.901   11.956  154.559   18.348  118.659   15.760  351.039 21.757  307.641 21.352  43.39825       30.48446 
1 1 1 -23 2   4  o 88.369  30.149  9.5839    7.7135  0.0000    0.0000  9.5839    7.7135  ?       ?       88.369  30.149  0.000000       30.14936 
1 1 1 -23 2   5  o 300.220 18.099  112.037   13.057  108.999   17.035  116.365   20.331  292.742 24.322  299.804 28.429  -7.061798      37.41386 
1 1 1 -23 2   6  o 96.823  23.934  12.305    5.5624  12.337    8.2714  12.279    7.5156  97.335  31.144  96.683  29.504  0.6521530      42.90029 
1 1 1 -23 2   7  f 155.599 28.913  32.169    10.462  32.169    10.462  0.0000    0.0000  155.599 28.913  ?       ?       0.000000       28.91328 
1 1 1 -23 2   8  o 289.394 19.927  105.262   13.837  108.506   19.847  102.193   19.303  287.689 28.969  279.049 29.079  8.639893       41.04592 
1 1 1 -23 2   9  o 331.256 15.480  135.830   12.346  92.353    16.962  184.810   18.004  266.405 26.734  383.783 19.495  -117.3784      33.08730 
1 1 1 -23 2   10 o 286.448 23.124  104.999   15.856  0.0000    0.0000  104.999   15.856  ?       ?       286.448 23.124  0.000000       23.12411 
1 1 1 -23 2   11 o 447.455 20.349  252.842   21.924  258.776   31.285  247.116   30.734  442.186 29.474  431.839 29.659  10.34662       41.81350 
1 1 1 -23 2   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 2   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 2   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 3   1  o 134.539 15.919  22.542    5.0705  30.431    7.2109  14.825    7.1314  155.489 19.647  105.983 27.602  49.50655       33.88058 
1 1 1 -23 3   2  o 75.796  24.594  7.0944    5.1464  7.4896    7.0509  6.6439    7.5288  80.793  28.744  79.349  29.479  1.444016       41.17311 
1 1 1 -23 3   3  o 142.012 31.407  27.041    10.482  0.0000    0.0000  27.041    10.482  ?       ?       142.012 31.407  0.000000       31.40658 
1 1 1 -23 3   4  o 303.129 14.624  113.034   10.671  111.484   15.867  114.315   14.418  297.418 22.259  302.485 19.854  -5.066803      29.82656 
1 1 1 -23 3   5  o 242.261 14.869  72.384    8.6547  69.605    13.192  74.483    11.467  233.784 23.701  243.865 19.644  -10.08076      30.78321 
1 1 1 -23 3   6  o 295.629 24.254  111.432   17.158  111.432   17.158  0.0000    0.0000  295.629 24.254  ?       ?       0.000000       24.25400 
1 1 1 -23 3   7  o 116.147 22.011  17.485    5.9462  23.822    8.0468  9.8622    8.8255  134.631 25.694  90.362  32.157  44.26881       41.16106 
1 1 1 -23 3   8  o 274.728 15.443  93.434    10.202  78.231    13.221  115.808   16.039  247.941 22.325  302.116 22.144  -54.17572      31.44467 
1 1 1 -23 3   9  o 151.928 28.613  30.868    10.110  0.0000    0.0000  30.868    10.110  ?       ?       151.928 28.613  0.000000       28.61255 
1 1 1 -23 3   10 o 376.668 17.034  176.718   15.450  173.081   20.496  181.505   23.512  367.973 23.189  374.010 26.205  -6.036682      34.99162 
1 1 1 -23 3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 3   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 3   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 3   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 4   1  o 47.664  20.722  -0.5299   4.4451  3.3889    6.0375  -5.1687   6.5688  65.599  25.874  49.554  22.986  16.04539       34.60974 
1 1 1 -23 4   2  o 63.648  25.729  2.5977    6.1187  0.0000    0.0000  2.5977    6.1187  ?       ?       63.648  25.729  0.000000       25.72851 
1 1 1 -23 4   3  o 267.027 14.139  87.642    9.0822  84.202    13.977  90.156    11.949  258.137 22.657  269.146 18.501  -11.00989      29.25132 
1 1 1 -23 4   4  f 230.709 16.901  66.054    9.3486  58.723    12.034  77.211    14.846  214.683 23.608  245.501 25.415  -30.81776      34.68823 
1 1 1 -23 4   5  o 95.627  26.630  12.060    6.3744  17.163    7.3554  -3.3339   12.775  113.654 27.175  75.420  33.834  38.23387       43.39628 
1 1 1 -23 4   6  o 100.430 25.872  13.362    6.3116  13.849    7.3418  11.983    12.356  101.893 28.654  101.043 37.721  0.8501053      47.36977 
1 1 1 -23 4   7  o 341.582 18.775  145.808   15.423  102.815   24.166  175.357   20.034  273.006 37.667  372.054 22.408  -99.04785      43.82866 
1 1 1 -23 4   8  o 108.525 28.681  15.881    7.6266  11.100    13.414  18.165    9.2707  100.203 38.844  115.151 32.133  -14.94824      50.41238 
1 1 1 -23 4   9  o 113.075 25.348  16.994    6.7483  16.764    9.7874  17.201    9.3171  110.529 33.658  111.917 32.542  -1.388268      46.81718 
1 1 1 -23 4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 4   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 5   1  o 91.932  28.691  10.880    7.0598  0.0000    0.0000  10.880    7.0598  ?       ?       91.932  28.691  0.000000       28.69108 
1 1 1 -23 5   2  o 124.937 22.007  20.057    6.3955  18.664    9.0296  21.460    9.0596  117.838 31.238  126.645 30.080  -8.806541      43.36615 
1 1 1 -23 5   3  o 324.692 16.397  130.301   12.811  136.817   18.127  123.799   18.110  329.103 22.958  312.208 24.215  16.89517       33.36872 
1 1 1 -23 5   4  o 47.281  21.143  -1.8040   4.9454  0.1221    6.1296  -5.3957   8.3704  57.368  24.634  57.105  26.296  0.2630959      36.03214 
1 1 1 -23 5   5  o 125.591 27.547  20.971    8.1221  20.971    8.1221  0.0000    0.0000  125.591 27.547  ?       ?       0.000000       27.54670 
1 1 1 -23 5   6  o 159.941 17.719  32.105    6.7274  20.855    9.5627  43.129    9.4661  123.619 31.846  184.034 21.724  -60.41489      38.54990 
1 1 1 -23 5   7  o 117.766 17.340  17.545    4.7825  8.7672    5.6779  38.982    8.8729  82.515  25.727  174.831 21.472  -92.31645      33.51006 
1 1 1 -23 5   8  o 359.877 25.389  166.827   21.917  0.0000    0.0000  166.827   21.917  ?       ?       359.877 25.389  0.000000       25.38850 
1 1 1 -23 5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 5   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 6   1  o 48.157  21.759  -2.5542   5.3926  -0.7622   8.0999  -3.9807   7.2270  63.766  27.844  54.457  24.835  9.309727       37.31020 
1 1 1 -23 6   2  o 73.255  23.465  6.6740    4.6947  8.3637    6.6488  4.9939    6.6297  82.694  27.994  72.017  27.465  10.67747       39.21717 
1 1 1 -23 6   3  o 146.888 17.095  27.004    5.9492  33.733    8.7419  21.198    8.1195  162.288 22.952  126.503 27.381  35.78432       35.72858 
1 1 1 -23 6   4  o 200.637 26.851  52.325    12.680  52.325    12.680  0.0000    0.0000  200.637 26.851  ?       ?       0.000000       26.85085 
1 1 1 -23 6   5  o 114.874 19.667  16.890    5.2584  23.842    6.9033  7.2807    8.1160  136.236 21.717  81.949  30.576  54.28712       37.50376 
1 1 1 -23 6   6  o 95.993  19.665  11.903    4.4039  10.144    5.4376  15.256    7.5079  87.892  24.639  106.582 28.590  -18.68973      37.74201 
1 1 1 -23 6   7  o 212.327 20.676  57.109    10.465  0.0000    0.0000  57.109    10.465  ?       ?       212.327 20.676  0.000000       20.67617 
1 1 1 -23 6   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 6   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 6   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 7   1  o 81.392  25.062  8.4614    5.4074  1.0277    8.0206  14.656    7.3215  66.919  28.441  105.007 28.261  -38.08780      40.09464 
1 1 1 -23 7   2  o 165.794 20.473  34.795    8.0207  31.009    11.529  38.347    11.166  151.347 32.521  170.943 28.027  -19.59593      42.93162 
1 1 1 -23 7   3  o 54.367  24.492  -2.7590   6.7729  -2.7590   6.7729  0.0000    0.0000  54.367  24.492  ?       ?       0.000000       24.49178 
1 1 1 -23 7   4  o 180.967 15.483  40.642    6.6994  35.368    8.9025  47.529    10.173  166.073 22.806  193.164 22.219  -27.09035      31.83962 
1 1 1 -23 7   5  o 130.516 17.849  21.511    5.4770  10.868    6.8552  40.296    9.1073  91.203  28.242  177.813 21.662  -86.60921      35.59245 
1 1 1 -23 7   6  o 57.037  25.016  -0.8899   6.6022  0.0000    0.0000  -0.8899   6.6022  ?       ?       57.037  25.016  0.000000       25.01592 
1 1 1 -23 7   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 7   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 7   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 7   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 8   1  o 267.355 16.821  88.653    10.802  100.972   15.922  78.147    14.704  281.849 23.616  246.982 25.004  34.86644       34.39383 
1 1 1 -23 8   2  o 213.124 21.497  57.504    10.910  57.504    10.910  0.0000    0.0000  213.124 21.497  ?       ?       0.000000       21.49678 
1 1 1 -23 8   3  o 293.076 16.170  106.366   11.397  123.198   16.576  91.275    15.695  312.126 22.141  267.001 24.626  45.12448       33.11629 
1 1 1 -23 8   4  o 253.969 14.965  79.695    9.1353  48.896    12.716  112.544   13.132  192.895 28.133  300.371 18.195  -107.4756      33.50443 
1 1 1 -23 8   5  o 78.260  30.120  6.0455    8.0232  0.0000    0.0000  6.0455    8.0232  ?       ?       78.260  30.120  0.000000       30.12048 
1 1 1 -23 8   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 8   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 8   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 8   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 9   1  o 80.993  29.640  7.3296    7.5627  7.3296    7.5627  0.0000    0.0000  80.993  29.640  ?       ?       0.000000       29.64040 
1 1 1 -23 9   2  o 162.465 16.996  32.998    6.5677  46.770    10.213  23.287    8.5761  191.470 22.525  132.357 27.728  59.11272       35.72433 
1 1 1 -23 9   3  o 249.054 14.919  76.640    8.9292  56.964    13.623  91.460    11.823  208.658 27.729  270.671 18.199  -62.01312      33.16739 
1 1 1 -23 9   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 9   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 9   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 9   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 9   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 10  1  o 137.384 22.137  24.290    7.0928  24.011    8.4255  24.969    13.141  134.762 26.840  133.084 38.633  1.678818       47.04145 
1 1 1 -23 10  2  o 140.667 25.285  25.912    8.2711  18.830    12.690  31.143    10.906  117.250 38.655  151.973 30.781  -34.72288      49.41369 
1 1 1 -23 10  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 10  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 10  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 10  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 11  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 11  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 11  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 11  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 11  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 12  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 12  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 12  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -23 13  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -16 2  f 44.474  18.425  0.8902    3.2356  0.7611    4.3849  1.0445    4.7940  50.008  21.131  52.703  22.173  -2.695145      30.62949 
1 1 1 -22 -16 3  o 241.236 30.957  81.139    17.614  81.139    17.614  0.0000    0.0000  241.236 30.957  ?       ?       0.000000       30.95711 
1 1 1 -22 -16 4  o 50.815  19.491  2.4141    3.3516  5.3257    4.5375  -1.0817   4.9720  66.185  23.099  48.240  21.408  17.94442       31.49443 
1 1 1 -22 -16 5  o 66.706  19.861  5.8026    3.4360  -1.4148   5.7875  9.7316    4.2700  51.416  22.940  85.401  20.886  -33.98531      31.02402 
1 1 1 -22 -16 6  o 98.021  22.028  12.879    5.0856  0.0000    0.0000  12.879    5.0856  ?       ?       98.021  22.028  0.000000       22.02825 
1 1 1 -22 -16 7  o 144.665 16.879  26.671    5.7846  30.223    9.0066  24.176    7.5468  149.175 25.950  134.060 24.208  15.11519       35.48887 
1 1 1 -22 -16 8  o 161.482 14.751  32.777    5.6873  33.912    7.4092  31.148    8.8737  162.058 19.317  151.991 25.055  10.06691       31.63726 
1 1 1 -22 -16 9  o 172.283 15.279  37.391    6.2890  39.035    7.7673  34.262    10.716  174.263 18.757  156.520 29.439  17.74242       34.90674 
1 1 1 -22 -16 10 o 71.495  26.121  6.0671    5.8698  4.1450    6.6662  12.701    12.384  67.750  27.038  97.819  37.479  -30.06959      46.21376 
1 1 1 -22 -16 11 o 149.822 18.076  28.850    6.4063  31.341    9.8466  27.021    8.4359  150.209 28.188  140.732 25.778  9.476624       38.19779 
1 1 1 -22 -16 12 o 55.263  21.143  2.9896    3.9374  8.5849    5.5731  -2.5869   5.5637  80.027  25.559  47.947  21.837  32.08001       33.61754 
1 1 1 -22 -15 1  f 125.836 22.905  21.075    6.7023  45.029    62.065  20.792    6.7418  144.290 68.114  124.813 23.228  19.47762       71.96597 
1 1 1 -22 -15 2  o 66.475  25.873  4.2999    5.9694  4.2999    5.9694  0.0000    0.0000  66.475  25.873  ?       ?       0.000000       25.87276 
1 1 1 -22 -15 3  o 246.091 13.189  75.146    7.8073  75.044    11.884  75.224    10.356  241.302 20.596  243.581 17.731  -2.278259      27.17692 
1 1 1 -22 -15 4  o 70.372  19.155  6.5052    3.3408  5.8439    6.1177  6.7862    3.9879  71.624  26.580  71.895  21.395  -0.2711792     34.12105 
1 1 1 -22 -15 5  o 78.475  25.337  8.0922    5.4659  0.0000    0.0000  8.0922    5.4659  ?       ?       78.475  25.337  0.000000       25.33681 
1 1 1 -22 -15 6  o 83.854  20.824  9.3523    4.1965  6.3149    6.4270  11.610    5.5406  73.772  27.268  92.468  24.450  -18.69573      36.62460 
1 1 1 -22 -15 7  o 254.713 15.994  81.509    9.7858  76.769    12.929  87.867    14.974  242.755 22.309  258.082 24.319  -15.32744      33.00185 
1 1 1 -22 -15 8  o 157.186 19.035  31.786    7.0764  32.922    10.098  30.690    9.9195  154.782 28.056  148.966 28.622  5.816055       40.07901 
1 1 1 -22 -15 9  o 92.326  27.741  11.745    6.6801  7.2935    7.3524  32.801    15.990  78.376  29.129  143.059 42.905  -64.68332      51.85879 
1 1 1 -22 -15 10 o 151.496 14.628  28.838    5.2838  32.695    7.2034  24.345    7.7740  159.289 19.113  134.233 24.905  25.05621       31.39381 
1 1 1 -22 -15 11 o 268.451 18.334  91.845    11.811  105.809   20.456  84.861    14.467  274.992 31.372  253.380 23.933  21.61247       39.45838 
1 1 1 -22 -15 12 o 152.037 25.264  31.248    8.9481  0.0000    0.0000  31.248    8.9481  ?       ?       152.037 25.264  0.000000       25.26447 
1 1 1 -22 -15 13 o 86.780  21.890  10.141    4.5848  11.769    6.6180  8.6382    6.3577  92.070  27.600  80.877  27.375  11.19346       38.87303 
1 1 1 -22 -15 14 f 186.300 15.064  43.691    6.7174  50.593    9.4228  36.558    9.5789  197.565 20.032  164.659 24.871  32.90623       31.93510 
1 1 1 -22 -15 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -14 1  o 194.889 13.383  47.180    6.2588  38.859    8.9951  54.988    8.7141  172.618 22.090  208.464 17.475  -35.84663      28.16646 
1 1 1 -22 -14 2  o 174.454 23.515  39.992    9.6519  41.495    11.957  37.180    16.353  173.899 29.535  154.624 42.498  19.27486       51.75307 
1 1 1 -22 -14 3  o 241.131 20.808  74.644    11.995  122.053   79.510  73.540    12.134  181.745 82.687  239.029 21.248  -57.28398      85.37301 
1 1 1 -22 -14 4  o 89.678  25.184  10.843    5.6754  0.0000    0.0000  10.843    5.6754  ?       ?       89.678  25.184  0.000000       25.18373 
1 1 1 -22 -14 5  o 233.374 15.607  68.108    8.7427  62.183    15.276  70.993    10.661  212.955 30.589  236.448 18.832  -23.49254      35.92130 
1 1 1 -22 -14 6  o 117.004 16.292  17.389    4.4774  17.364    6.0368  17.420    6.6751  114.463 22.648  113.665 25.006  0.7979965      33.73729 
1 1 1 -22 -14 7  o 103.094 19.079  13.814    4.5737  14.270    7.3259  13.523    5.8549  101.650 28.636  100.116 24.440  1.533997       37.64757 
1 1 1 -22 -14 8  o 155.790 20.745  31.417    7.6089  31.417    7.6089  0.0000    0.0000  155.790 20.745  ?       ?       0.000000       20.74537 
1 1 1 -22 -14 9  o 205.508 15.784  52.980    7.7712  57.262    13.022  50.611    9.6850  206.820 26.702  198.295 20.527  8.525146       33.68029 
1 1 1 -22 -14 10 o 187.357 18.242  44.685    8.1468  51.628    12.766  39.914    10.581  195.225 27.877  172.384 26.253  22.84119       38.29302 
1 1 1 -22 -14 11 o 178.727 24.158  42.325    10.157  0.0000    0.0000  42.325    10.157  ?       ?       178.727 24.158  0.000000       24.15805 
1 1 1 -22 -14 12 o 69.355  22.793  6.1388    4.4134  5.0415    6.5220  7.0657    5.9945  70.077  27.107  75.310  26.530  -5.233398      37.92956 
1 1 1 -22 -14 13 o 64.614  23.380  4.8378    4.6868  9.4030    7.5156  1.9326    5.9954  84.743  29.718  59.890  24.968  24.85300       38.81440 
1 1 1 -22 -14 14 f 190.773 31.516  51.493    14.009  51.493    14.009  0.0000    0.0000  190.773 31.516  ?       ?       0.000000       31.51561 
1 1 1 -22 -14 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -14 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -13 1  o 150.719 20.856  29.350    7.3859  29.082    10.150  29.651    10.768  145.294 29.932  145.815 31.509  -0.5209808     43.45978 
1 1 1 -22 -13 2  o 175.267 13.553  38.128    5.6902  32.556    8.1704  43.375    7.9294  158.370 21.959  185.156 17.964  -26.78627      28.37116 
1 1 1 -22 -13 3  o 313.866 28.478  131.399   21.344  0.0000    0.0000  131.399   21.344  ?       ?       313.866 28.478  0.000000       28.47789 
1 1 1 -22 -13 4  o 142.616 19.732  26.120    6.6122  22.273    56.793  26.173    6.6575  141.339 66.229  142.708 19.861  -1.369934      69.14286 
1 1 1 -22 -13 5  o 132.936 14.461  22.110    4.5663  27.524    6.3617  16.356    6.5582  147.044 18.316  110.287 25.186  36.75687       31.14151 
1 1 1 -22 -13 6  o 72.228  24.964  6.3677    5.2935  3.3345    56.313  6.3948    5.3171  132.135 63.090  72.372  25.020  59.76286       67.86986 
1 1 1 -22 -13 7  o 100.256 24.696  13.517    5.9376  13.517    5.9376  0.0000    0.0000  100.256 24.696  ?       ?       0.000000       24.69551 
1 1 1 -22 -13 8  o 298.248 20.050  113.184   14.353  95.259    20.979  128.956   19.680  261.413 34.050  312.807 26.303  -51.39374      43.02583 
1 1 1 -22 -13 9  o 105.038 18.254  14.227    4.4612  13.906    6.2095  14.570    6.4135  101.374 25.421  103.674 25.742  -2.299820      36.17840 
1 1 1 -22 -13 10 o 201.808 18.744  51.775    9.0279  0.0000    0.0000  51.775    9.0279  ?       ?       201.808 18.744  0.000000       18.74397 
1 1 1 -22 -13 11 o 98.371  21.177  12.789    4.8803  7.4071    8.2327  15.705    6.0598  80.896  30.663  108.218 23.839  -27.32243      38.83947 
1 1 1 -22 -13 12 o 180.946 17.757  41.568    7.6575  59.277    12.579  31.141    9.6521  211.551 25.118  151.311 27.432  60.23912       37.19482 
1 1 1 -22 -13 13 o 147.849 23.251  28.935    8.0254  28.935    8.0254  0.0000    0.0000  147.849 23.251  ?       ?       0.000000       23.25053 
1 1 1 -22 -13 14 f 73.572  21.028  7.1640    3.9216  9.6834    6.5312  5.7436    4.9040  84.921  27.717  68.571  24.009  16.35036       36.66961 
1 1 1 -22 -13 15 o 127.841 20.213  21.387    6.0314  38.644    10.025  11.599    7.5507  169.386 25.289  91.632  29.795  77.75409       39.08038 
1 1 1 -22 -13 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -13 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -12 1  o 266.307 13.568  87.645    8.6948  88.284    13.558  87.199    11.332  262.709 21.567  263.368 17.929  -0.6596680     28.04598 
1 1 1 -22 -12 2  o 105.239 14.732  13.945    3.6405  27.234    8.1231  10.605    4.0724  143.846 24.252  90.253  19.276  53.59342       30.97958 
1 1 1 -22 -12 3  o 165.882 14.432  34.240    5.7224  8.2197    38.180  34.838    5.7878  124.664 56.940  167.321 14.470  -42.65710      58.75015 
1 1 1 -22 -12 4  o 169.725 12.154  35.527    4.9471  39.959    8.1238  32.915    6.2369  177.326 19.286  162.013 16.161  15.31316       25.16223 
1 1 1 -22 -12 5  o 99.016  16.048  12.462    3.7050  13.859    7.7108  12.043    4.2246  100.844 29.684  96.468  18.816  4.375717       35.14454 
1 1 1 -22 -12 6  o 79.037  25.237  8.0598    5.4336  8.0598    5.4336  0.0000    0.0000  79.037  25.237  ?       ?       0.000000       25.23710 
1 1 1 -22 -12 7  o 108.164 16.256  14.844    4.1138  3.0917    7.6785  19.575    4.8720  69.297  28.514  124.374 16.643  -55.07779      33.01529 
1 1 1 -22 -12 8  o 80.468  18.389  8.4276    3.4941  5.0418    5.7029  10.462    4.4211  68.656  25.628  89.172  20.902  -20.51562      33.07090 
1 1 1 -22 -12 9  o 36.440  17.482  -6.0032   4.4381  0.0000    0.0000  -6.0032   4.4381  ?       ?       36.440  17.482  0.000000       17.48242 
1 1 1 -22 -12 10 o 162.229 21.659  34.069    8.2713  -6.6743   68.474  34.672    8.3323  134.227 65.407  163.703 21.610  -29.47606      68.88421 
1 1 1 -22 -12 11 o 184.064 14.394  42.193    6.3455  45.974    9.3179  38.924    8.6655  189.170 20.742  173.735 21.091  15.43520       29.58185 
1 1 1 -22 -12 12 f 78.639  30.229  6.6251    8.0739  6.6251    8.0739  0.0000    0.0000  78.639  30.229  ?       ?       0.000000       30.22854 
1 1 1 -22 -12 13 o 88.840  19.602  10.368    4.0913  -1.2966   8.2019  14.232    4.7205  61.786  27.454  104.521 19.422  -42.73464      33.62920 
1 1 1 -22 -12 14 o 52.462  21.747  1.3584    4.5111  -0.4263   7.6591  2.3065    5.5821  61.232  26.897  59.584  24.391  1.648037       36.30973 
1 1 1 -22 -12 15 o 208.788 21.335  56.636    10.603  0.0000    0.0000  56.636    10.603  ?       ?       208.788 21.335  0.000000       21.33507 
1 1 1 -22 -12 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -12 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -12 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -11 1  o 59.486  19.904  4.2534    3.3615  5.3924    5.7748  3.6696    4.1342  70.223  25.867  59.261  21.876  10.96278       33.87737 
1 1 1 -22 -11 2  o 42.428  18.846  -1.1505   3.8613  0.0000    0.0000  -1.1505   3.8613  ?       ?       42.428  18.846  0.000000       18.84560 
1 1 1 -22 -11 3  o 151.513 14.494  28.559    5.2373  32.981    9.8417  26.811    6.1859  157.765 26.797  145.607 17.978  12.15791       32.26923 
1 1 1 -22 -11 4  o 34.072  15.843  -2.6908   3.1504  4.3423    5.1261  -6.9596   3.9936  64.936  24.285  32.444  15.806  32.49200       28.97613 
1 1 1 -22 -11 5  o 140.501 21.663  25.483    7.1123  25.483    7.1123  0.0000    0.0000  140.501 21.663  ?       ?       0.000000       21.66299 
1 1 1 -22 -11 6  o 63.039  20.877  4.8416    3.7002  5.3159    6.1682  4.5750    4.6247  71.053  26.626  64.272  23.229  6.780365       35.33453 
1 1 1 -22 -11 7  o 114.628 14.572  16.461    3.9417  16.662    6.4779  16.343    4.9672  111.979 24.632  112.870 18.896  -0.8904495     31.04514 
1 1 1 -22 -11 8  o 142.655 16.322  25.576    5.5202  0.0000    0.0000  25.576    5.5202  ?       ?       142.655 16.322  0.000000       16.32175 
1 1 1 -22 -11 9  o 52.098  21.051  1.7458    4.0941  -1.6152   6.3297  4.1634    5.3683  54.074  24.067  64.934  24.726  -10.85995      34.50485 
1 1 1 -22 -11 10 o 57.727  22.433  2.9389    4.4825  16.001    9.4346  -0.8691   5.0941  107.385 33.111  49.763  21.895  57.62259       39.69522 
1 1 1 -22 -11 11 o 62.572  23.997  3.7654    5.0799  6.5268    10.904  2.9999    5.7409  84.971  34.347  62.493  25.040  22.47761       42.50540 
1 1 1 -22 -11 12 o 174.135 28.601  41.005    11.607  39.716    15.124  42.851    18.103  164.236 38.771  166.158 44.316  -1.921356      58.88201 
1 1 1 -22 -11 13 o 93.435  20.434  11.482    4.4807  16.815    9.6779  10.027    5.0552  109.103 33.516  86.627  23.556  22.47666       40.96587 
1 1 1 -22 -11 14 f 128.780 23.281  21.977    6.9718  0.0000    0.0000  21.977    6.9718  ?       ?       128.780 23.281  0.000000       23.28086 
1 1 1 -22 -11 15 o 174.004 21.545  39.377    8.8577  -11.0537  80.667  39.993    8.9116  132.075 65.602  175.404 21.493  -43.32903      69.03281 
1 1 1 -22 -11 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -11 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -11 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -10 1  o 216.904 13.833  58.075    7.2061  0.0000    0.0000  58.075    7.2061  ?       ?       216.904 13.833  0.000000       13.83328 
1 1 1 -22 -10 2  o 202.426 11.301  50.222    5.5008  50.198    9.7082  50.234    6.6758  199.008 20.499  201.709 13.792  -2.700653      24.70695 
1 1 1 -22 -10 3  o 122.594 12.643  18.605    3.6883  14.254    6.4788  20.691    4.4862  103.436 25.982  128.820 14.687  -25.38350      29.84610 
1 1 1 -22 -10 4  o 79.465  29.517  6.9232    7.5472  6.9232    7.5472  0.0000    0.0000  79.465  29.517  ?       ?       0.000000       29.51677 
1 1 1 -22 -10 5  o 55.712  19.705  3.4542    3.3095  1.5735    6.1418  4.2238    3.9286  60.650  25.277  61.015  21.479  -0.3651390     33.17031 
1 1 1 -22 -10 6  o 46.414  18.974  1.1056    3.3721  9.0706    6.8555  -1.4365   3.8730  84.823  28.425  41.850  18.713  42.97329       34.03173 
1 1 1 -22 -10 7  o 70.528  23.256  6.1423    4.5931  0.0000    0.0000  6.1423    4.5931  ?       ?       70.528  23.256  0.000000       23.25609 
1 1 1 -22 -10 8  o 159.359 13.512  31.432    5.1493  40.859    10.614  28.530    5.8888  176.739 25.620  150.870 16.433  25.86926       30.43742 
1 1 1 -22 -10 9  o 80.557  19.223  8.4440    3.6863  10.816    9.7451  8.0479    3.9822  93.576  33.733  78.497  20.715  15.07877       39.58548 
1 1 1 -22 -10 10 o 195.014 21.295  48.636    9.8631  46.775    16.007  49.775    12.523  180.984 37.854  193.824 27.535  -12.84052      46.80949 
1 1 1 -22 -10 11 o 80.064  30.118  7.0708    7.9086  4.9200    9.7975  11.093    13.398  79.383  32.384  98.913  38.686  -19.52977      50.45085 
1 1 1 -22 -10 12 o 147.080 14.529  27.000    5.0916  19.911    10.631  29.110    5.8001  118.351 34.858  152.247 16.020  -33.89616      38.36323 
1 1 1 -22 -10 13 o 71.307  24.533  6.2145    5.1101  5.1218    12.070  6.4531    5.6405  84.695  35.377  73.195  25.739  11.49996       43.74980 
1 1 1 -22 -10 14 f 221.671 23.980  64.213    12.629  0.0000    0.0000  64.213    12.629  ?       ?       221.671 23.980  0.000000       23.97991 
1 1 1 -22 -10 15 o 182.766 14.019  41.601    6.1386  48.102    12.892  39.694    6.9808  187.595 29.433  177.472 16.481  10.12326       33.73279 
1 1 1 -22 -10 16 o 63.474  23.547  4.3900    4.8003  7.1826    10.845  3.7096    5.3533  85.072  34.301  62.876  24.493  22.19534       42.14825 
1 1 1 -22 -10 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -10 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -10 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -9  1  o 172.831 15.016  37.045    6.2035  38.792    10.146  36.002    7.8396  173.001 25.017  168.802 19.601  4.198853       31.78131 
1 1 1 -22 -9  2  o 239.991 13.954  70.950    8.0497  74.590    14.069  69.178    9.8150  241.204 24.500  235.672 17.373  5.532883       30.03441 
1 1 1 -22 -9  3  o 132.117 24.294  22.756    7.4633  22.756    7.4633  0.0000    0.0000  132.117 24.294  ?       ?       0.000000       24.29387 
1 1 1 -22 -9  4  o 44.836  17.657  1.4850    2.8076  -0.5062   6.0933  2.0216    3.1634  55.710  24.241  48.925  18.891  6.784206       30.73250 
1 1 1 -22 -9  5  o 75.547  17.559  7.3494    3.1415  -3.6983   7.4317  9.7531    3.4665  55.620  25.295  87.361  17.048  -31.74155      30.50352 
1 1 1 -22 -9  6  o 194.528 17.380  47.263    8.0765  0.0000    0.0000  47.263    8.0765  ?       ?       194.528 17.380  0.000000       17.38015 
1 1 1 -22 -9  7  o 43.764  18.694  0.0777    3.4963  -3.6064   7.3525  1.1542    3.9744  55.367  25.172  49.803  20.505  5.563576       32.46687 
1 1 1 -22 -9  8  o 292.076 13.311  104.911   9.3615  120.804   16.712  97.644    11.301  308.260 22.614  280.236 16.780  28.02390       28.15946 
1 1 1 -22 -9  9  o 159.022 15.668  31.536    5.9370  37.900    13.114  29.896    6.6584  165.829 33.901  153.909 18.276  11.92061       38.51376 
1 1 1 -22 -9  10 f 352.768 25.804  161.066   21.824  161.066   21.824  0.0000    0.0000  352.768 25.804  ?       ?       0.000000       25.80403 
1 1 1 -22 -9  11 o 240.503 16.325  72.102    9.4227  88.120    18.755  66.693    10.898  256.155 30.954  229.533 19.861  26.62195       36.77829 
1 1 1 -22 -9  12 o 141.524 16.533  25.220    5.5426  20.125    12.956  26.361    6.1320  118.762 39.054  144.193 18.006  -25.43055      43.00549 
1 1 1 -22 -9  13 o 168.192 22.580  36.706    8.9372  0.0000    0.0000  36.706    8.9372  ?       ?       168.192 22.580  0.000000       22.57954 
1 1 1 -22 -9  14 o 122.449 16.907  19.044    4.8648  17.789    10.265  19.408    5.5246  112.076 34.534  122.760 19.275  -10.68415      39.54946 
1 1 1 -22 -9  15 o 164.929 15.296  34.084    6.0212  21.042    14.434  36.832    6.6251  119.401 41.225  171.113 16.231  -51.71217      44.30556 
1 1 1 -22 -9  16 o 241.033 40.190  86.339    22.564  86.339    22.564  0.0000    0.0000  241.033 40.190  ?       ?       0.000000       40.18959 
1 1 1 -22 -9  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -9  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -9  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -8  1  o 96.984  12.955  11.706    2.9576  7.1127    4.5264  15.128    3.9070  74.848  22.908  109.946 15.119  -35.09736      27.44736 
1 1 1 -22 -8  2  o 104.473 26.778  14.461    6.7847  14.461    6.7847  0.0000    0.0000  104.473 26.778  ?       ?       0.000000       26.77814 
1 1 1 -22 -8  3  o 49.468  19.014  2.1034    3.1943  9.3494    6.4865  -0.2162   3.6701  85.822  27.591  44.006  18.981  41.81610       33.48964 
1 1 1 -22 -8  4  o 78.172  19.772  7.9009    3.7333  10.711    6.6463  6.6054    4.5125  90.809  27.752  72.652  22.975  18.15701       36.02847 
1 1 1 -22 -8  5  o 55.325  20.674  2.9860    3.7132  0.0000    0.0000  2.9860    3.7132  ?       ?       55.325  20.674  0.000000       20.67376 
1 1 1 -22 -8  6  o 97.943  16.277  12.132    3.7138  12.219    8.3955  12.111    4.1410  97.045  31.407  97.330  18.295  -0.2847214     36.34663 
1 1 1 -22 -8  7  o 239.428 15.415  70.891    8.8629  68.127    12.489  73.695    12.580  231.549 22.629  241.309 21.830  -9.759415      31.44197 
1 1 1 -22 -8  8  o 56.988  20.087  3.6258    3.4366  15.315    10.032  2.0719    3.6579  107.034 34.305  51.469  20.189  55.56470       39.80435 
1 1 1 -22 -8  9  o 294.677 23.772  110.878   16.768  110.878   16.768  0.0000    0.0000  294.677 23.772  ?       ?       0.000000       23.77164 
1 1 1 -22 -8  10 o 124.500 18.497  19.699    5.3911  19.058    9.6445  19.991    6.5016  117.698 32.748  124.025 22.544  -6.327217      39.75775 
1 1 1 -22 -8  11 o 66.087  22.593  5.2052    4.3322  -4.9661   10.338  7.3717    4.7713  64.719  29.587  75.868  23.573  -11.14899      37.82896 
1 1 1 -22 -8  12 o 48.841  21.323  -0.5629   4.7489  0.0000    0.0000  -0.5629   4.7489  ?       ?       48.841  21.323  0.000000       21.32344 
1 1 1 -22 -8  13 o 92.050  23.545  11.266    5.2528  1.3902    11.878  13.667    5.8565  78.407  33.983  101.206 24.281  -22.79919      41.76590 
1 1 1 -22 -8  14 o 126.984 18.007  20.563    5.3656  24.926    12.503  19.577    5.9405  130.741 37.603  122.804 20.777  7.937561       42.96095 
1 1 1 -22 -8  15 o 79.525  33.209  4.1946    10.632  4.1946    10.632  0.0000    0.0000  79.525  33.209  ?       ?       0.000000       33.20868 
1 1 1 -22 -8  16 o 170.356 14.718  36.272    5.9941  46.091    12.397  33.277    6.8476  184.109 28.838  161.837 17.821  22.27199       33.89967 
1 1 1 -22 -8  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -8  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -8  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -7  1  o 110.785 14.849  15.320    3.8716  16.324    4.9445  13.729    6.2246  113.394 18.713  102.203 25.351  11.19111       31.50941 
1 1 1 -22 -7  2  o 266.720 16.988  88.108    10.882  93.494    12.583  72.126    21.676  273.855 19.153  227.958 40.889  45.89719       45.15239 
1 1 1 -22 -7  3  f 190.739 12.513  44.628    5.7304  47.281    10.429  43.481    6.8583  192.907 22.836  187.528 15.281  5.379547       27.47746 
1 1 1 -22 -7  4  f 158.007 17.444  31.191    6.5438  0.0000    0.0000  31.191    6.5438  ?       ?       158.007 17.444  0.000000       17.44439 
1 1 1 -22 -7  5  o 187.648 15.473  43.577    6.9476  69.282    23.625  41.144    7.2691  219.246 46.098  181.917 16.739  37.32906       49.04271 
1 1 1 -22 -7  6  o 150.786 15.066  28.203    5.4111  34.676    11.228  26.245    6.1756  161.753 29.851  144.544 18.092  17.20872       34.90609 
1 1 1 -22 -7  7  o 254.619 13.259  79.587    8.1225  79.903    12.311  79.344    10.809  252.295 20.385  252.535 17.844  -0.2400208     27.09158 
1 1 1 -22 -7  8  o 151.518 35.102  31.601    12.588  31.601    12.588  0.0000    0.0000  151.518 35.102  ?       ?       0.000000       35.10181 
1 1 1 -22 -7  9  o 192.427 12.554  45.498    5.8005  53.255    10.946  42.470    6.8397  204.471 22.549  185.043 15.451  19.42854       27.33484 
1 1 1 -22 -7  10 o 262.474 19.477  86.475    12.254  74.711    20.153  93.376    15.436  232.685 37.122  270.240 23.905  -37.55489      44.15299 
1 1 1 -22 -7  11 o 142.933 16.734  25.642    5.6654  0.0000    0.0000  25.642    5.6654  ?       ?       142.933 16.734  0.000000       16.73422 
1 1 1 -22 -7  12 o 285.316 16.758  101.402   11.492  106.287   19.862  98.943    14.091  283.304 29.470  279.357 21.047  3.947052       36.21454 
1 1 1 -22 -7  13 o 150.242 16.414  28.346    5.8568  38.217    12.914  25.791    6.5715  165.988 33.384  142.031 19.694  23.95689       38.76008 
1 1 1 -22 -7  14 o 140.437 31.482  27.347    10.409  27.347    10.409  0.0000    0.0000  140.437 31.482  ?       ?       0.000000       31.48155 
1 1 1 -22 -7  15 o 203.407 19.384  52.619    9.4038  52.403    12.308  52.921    14.576  198.925 26.269  196.024 31.895  2.900955       41.32076 
1 1 1 -22 -7  16 o 201.300 15.906  50.781    7.6675  57.630    15.144  48.420    8.8913  204.216 31.748  194.954 19.137  9.262070       37.06969 
1 1 1 -22 -7  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -7  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -7  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -6  1  o 305.088 16.936  115.019   12.425  123.334   16.737  104.810   18.547  313.360 22.269  286.030 27.184  27.33044       35.14077 
1 1 1 -22 -6  2  o 117.621 13.766  17.149    3.8353  9.8693    5.2271  25.638    5.6447  87.220  24.049  143.416 16.610  -56.19679      29.22703 
1 1 1 -22 -6  3  o 337.255 16.925  140.473   13.736  115.388   21.587  157.543   17.807  298.123 30.418  355.160 20.859  -57.03690      36.88332 
1 1 1 -22 -6  4  o 204.262 16.023  51.604    7.8381  0.0000    0.0000  51.604    7.8381  ?       ?       204.262 16.023  0.000000       16.02252 
1 1 1 -22 -6  5  o 69.212  21.826  5.9452    4.0748  16.112    9.3892  3.5860    4.5230  110.019 32.849  60.781  22.795  49.23827       39.98393 
1 1 1 -22 -6  6  o 334.247 14.465  137.243   11.645  147.820   17.004  127.902   15.980  343.907 20.574  319.689 20.818  24.21826       29.26963 
1 1 1 -22 -6  7  o 103.197 33.748  13.834    9.6803  13.834    9.6803  0.0000    0.0000  103.197 33.748  ?       ?       0.000000       33.74796 
1 1 1 -22 -6  8  o 70.136  20.412  6.2713    3.6641  4.8926    8.6193  6.5754    4.0480  77.444  30.798  71.957  21.589  5.486931       37.61102 
1 1 1 -22 -6  9  o 247.964 13.566  75.582    8.0901  59.832    15.543  81.435    9.4747  212.401 31.243  256.773 15.354  -44.37148      34.81199 
1 1 1 -22 -6  10 o 151.557 22.558  29.503    8.0026  0.0000    0.0000  29.503    8.0026  ?       ?       151.557 22.558  0.000000       22.55766 
1 1 1 -22 -6  11 o 322.283 15.300  128.381   11.870  118.287   21.601  132.748   14.208  299.354 30.306  326.214 18.112  -26.85956      35.30583 
1 1 1 -22 -6  12 o 177.806 17.934  39.732    7.5935  38.985    13.505  40.077    9.1824  167.815 34.488  176.883 21.975  -9.068222      40.89391 
1 1 1 -22 -6  13 o 292.267 16.209  106.262   11.393  101.864   16.002  110.784   16.224  281.408 23.775  294.083 23.035  -12.67538      33.10372 
1 1 1 -22 -6  14 o 211.064 21.108  56.938    10.612  45.281    16.092  65.907    14.116  176.867 38.759  223.696 26.662  -46.82887      47.04350 
1 1 1 -22 -6  15 o 42.756  19.362  -2.0631   4.2983  -4.5666   9.5263  -1.4231   4.8165  61.899  28.337  47.044  20.963  14.85490       35.24760 
1 1 1 -22 -6  16 o 89.747  23.564  10.771    5.1696  19.555    9.8066  7.3907    6.0836  117.363 33.155  77.172  26.758  40.19073       42.60610 
1 1 1 -22 -6  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -6  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -6  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -5  1  o 86.425  16.027  9.4539    3.2210  4.1432    5.7852  11.840    3.8775  67.106  25.640  96.687  17.244  -29.58059      30.89933 
1 1 1 -22 -5  2  o 73.372  17.320  6.8904    3.0184  11.168    5.0798  4.5559    3.7527  92.765  22.838  62.348  21.032  30.41677       31.04667 
1 1 1 -22 -5  3  o 39.872  18.256  -2.6099   3.9566  0.0000    0.0000  -2.6099   3.9566  ?       ?       39.872  18.256  0.000000       18.25613 
1 1 1 -22 -5  4  o 192.316 12.796  45.347    5.9074  44.478    9.7874  45.845    7.4092  187.661 22.021  192.520 16.088  -4.858154      27.27209 
1 1 1 -22 -5  5  o 148.507 16.314  27.430    5.7530  23.062    10.361  29.377    6.9172  130.866 32.849  152.929 19.154  -22.06369      38.02539 
1 1 1 -22 -5  6  f 91.455  31.374  10.223    8.3557  10.223    8.3557  0.0000    0.0000  91.455  31.374  ?       ?       0.000000       31.37448 
1 1 1 -22 -5  7  o 320.974 16.427  127.187   12.687  125.664   16.462  129.415   19.910  316.462 21.678  318.481 26.124  -2.019409      33.94719 
1 1 1 -22 -5  8  o 137.410 15.629  23.506    5.0928  26.825    11.227  22.646    5.7147  140.499 33.560  134.152 18.107  6.346863       38.13285 
1 1 1 -22 -5  9  o 145.489 23.343  27.251    7.9219  0.0000    0.0000  27.251    7.9219  ?       ?       145.489 23.343  0.000000       23.34307 
1 1 1 -22 -5  10 o 197.859 14.841  48.397    7.0376  52.184    11.368  46.044    8.9613  201.926 23.774  191.261 19.688  10.66508       30.86760 
1 1 1 -22 -5  11 o 120.889 17.403  18.460    4.9331  17.689    10.400  18.684    5.6036  113.817 34.703  120.850 19.898  -7.033531      40.00249 
1 1 1 -22 -5  12 o 238.233 18.159  71.050    10.366  72.740    13.339  68.474    16.468  238.262 23.495  226.480 30.926  11.78154       38.83870 
1 1 1 -22 -5  13 o 182.604 30.559  44.948    12.996  44.948    12.996  0.0000    0.0000  182.604 30.559  ?       ?       0.000000       30.55850 
1 1 1 -22 -5  14 f 237.621 18.230  71.022    10.378  75.011    16.772  68.547    13.211  236.455 30.059  229.993 24.152  6.462372       38.55965 
1 1 1 -22 -5  15 o 85.440  21.282  9.6232    4.3735  9.2109    8.7080  9.7623    5.0576  87.215  31.823  85.750  23.660  1.464836       39.65498 
1 1 1 -22 -5  16 o 82.482  23.267  9.0241    4.8330  0.0000    0.0000  9.0241    4.8330  ?       ?       82.482  23.267  0.000000       23.26669 
1 1 1 -22 -5  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -5  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -5  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -4  1  o 75.123  17.972  7.2273    3.2157  6.1518    4.0261  9.1223    5.3442  70.217  21.626  84.365  24.679  -14.14857      32.81387 
1 1 1 -22 -4  2  o 101.019 20.836  13.102    4.9129  0.0000    0.0000  13.102    4.9129  ?       ?       101.019 20.836  0.000000       20.83628 
1 1 1 -22 -4  3  o 307.237 15.255  115.963   11.280  129.130   17.835  107.186   14.562  320.685 23.194  293.205 20.705  27.48068       31.09063 
1 1 1 -22 -4  4  o 208.970 12.217  53.414    6.1367  59.292    11.622  51.142    7.2261  216.938 22.518  203.838 14.784  13.09969       26.93779 
1 1 1 -22 -4  5  o 289.681 21.002  104.838   14.588  104.838   14.588  0.0000    0.0000  289.681 21.002  ?       ?       0.000000       21.00197 
1 1 1 -22 -4  6  o 282.036 15.368  97.885    10.425  107.233   30.777  96.674    11.080  274.215 48.251  279.885 16.470  -5.670624      50.98424 
1 1 1 -22 -4  7  o 73.236  23.602  6.6157    4.7444  -5.0361   7.8507  13.319    5.9549  55.644  25.566  100.915 24.656  -45.27121      35.51794 
1 1 1 -22 -4  8  f 277.791 19.339  96.206    12.889  0.0000    0.0000  96.206    12.889  ?       ?       277.791 19.339  0.000000       19.33892 
1 1 1 -22 -4  9  o 137.267 17.000  23.591    5.5133  11.919    8.7004  31.423    7.1269  96.658  32.013  158.048 19.063  -61.38934      37.25904 
1 1 1 -22 -4  10 o 232.683 15.011  66.840    8.3874  49.374    14.549  75.535    10.265  191.973 32.553  246.511 17.359  -54.53813      36.89245 
1 1 1 -22 -4  11 o 161.827 16.136  32.636    6.2203  26.236    9.4229  37.578    8.2809  140.214 28.801  172.272 20.300  -32.05807      35.23596 
1 1 1 -22 -4  12 o 120.824 34.788  20.234    10.696  20.234    10.696  0.0000    0.0000  120.824 34.788  ?       ?       0.000000       34.78785 
1 1 1 -22 -4  13 o 101.329 23.584  13.568    5.6609  16.042    10.462  12.544    6.7315  108.479 35.056  96.818  27.510  11.66040       44.56105 
1 1 1 -22 -4  14 o 280.469 13.775  97.134    9.2991  78.439    14.045  111.727   12.408  246.424 23.908  298.969 17.265  -52.54538      29.48993 
1 1 1 -22 -4  15 o 166.382 21.198  35.612    8.3218  0.0000    0.0000  35.612    8.3218  ?       ?       166.382 21.198  0.000000       21.19784 
1 1 1 -22 -4  16 o 193.223 14.905  46.542    6.8995  33.333    13.779  50.962    7.9707  150.791 37.899  201.522 16.528  -50.73106      41.34613 
1 1 1 -22 -4  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -4  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -4  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -3  1  o 146.096 23.168  27.212    7.8991  0.0000    0.0000  27.212    7.8991  ?       ?       146.096 23.168  0.000000       23.16776 
1 1 1 -22 -3  2  o 287.621 14.030  101.329   9.7126  98.200    14.101  104.154   13.397  280.644 20.964  289.777 19.259  -9.133453      28.46745 
1 1 1 -22 -3  3  f 251.751 15.835  78.018    9.5758  91.338    13.913  66.030    13.199  270.349 21.494  228.487 24.301  41.86238       32.44228 
1 1 1 -22 -3  4  o 436.043 23.178  238.089   24.312  245.594   36.388  232.038   32.676  433.027 35.108  423.470 32.203  9.557617       47.64014 
1 1 1 -22 -3  5  o 210.211 15.265  54.435    7.6941  47.524    10.367  62.910    11.481  194.009 22.552  223.953 21.498  -29.94435      31.15708 
1 1 1 -22 -3  6  o 113.887 19.599  16.486    5.1944  24.253    10.895  14.201    5.9092  134.136 33.692  104.475 23.942  29.66065       41.33282 
1 1 1 -22 -3  7  o 366.419 23.618  169.086   20.781  0.0000    0.0000  169.086   20.781  ?       ?       366.419 23.618  0.000000       23.61762 
1 1 1 -22 -3  8  o 60.721  24.057  2.7504    5.2406  4.1348    14.734  2.5499    5.6073  92.084  38.814  61.571  24.721  30.51257       46.01753 
1 1 1 -22 -3  9  f 138.541 19.227  24.243    6.2578  32.830    11.720  20.818    7.4013  156.409 32.112  126.287 25.160  30.12218       40.79473 
1 1 1 -22 -3  10 o 244.619 13.845  73.588    8.1431  67.653    12.005  78.646    11.082  231.401 21.745  251.170 18.403  -19.76894      28.48707 
1 1 1 -22 -3  11 o 129.999 31.347  22.932    9.7229  22.932    9.7229  0.0000    0.0000  129.999 31.347  ?       ?       0.000000       31.34683 
1 1 1 -22 -3  12 o 149.734 16.529  28.062    5.8758  40.439    11.305  23.481    6.8778  175.215 27.640  135.006 21.848  40.20918       35.23193 
1 1 1 -22 -3  13 o 50.567  21.162  0.8476    4.3310  1.9670    7.8489  0.3576    5.1932  67.759  28.431  53.407  22.798  14.35275       36.44237 
1 1 1 -22 -3  14 o 334.454 22.636  143.032   18.170  0.0000    0.0000  143.032   18.170  ?       ?       334.454 22.636  0.000000       22.63590 
1 1 1 -22 -3  15 o 256.096 15.741  81.689    9.6852  76.668    16.991  84.106    11.788  238.626 30.166  258.043 19.056  -19.41754      35.68070 
1 1 1 -22 -3  16 o 182.941 15.333  41.818    6.7099  51.650    11.061  36.092    8.4404  199.210 23.447  167.197 21.400  32.01265       31.74438 
1 1 1 -22 -3  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -3  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -3  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -2  1  f 259.249 12.165  82.036    7.5924  79.222    10.814  84.772    10.662  253.159 17.807  262.207 16.934  -9.047638      24.57309 
1 1 1 -22 -2  2  o 227.698 13.473  63.494    7.3733  78.680    11.501  52.898    9.6073  251.844 19.058  206.080 19.544  45.76387       27.29755 
1 1 1 -22 -2  3  o 217.229 15.967  58.159    8.3152  65.170    10.280  44.887    14.143  229.154 18.745  184.450 32.970  44.70378       37.92583 
1 1 1 -22 -2  4  o 248.360 21.631  77.183    12.840  84.322    16.391  65.841    20.659  257.336 26.774  219.951 40.394  37.38509       48.46119 
1 1 1 -22 -2  5  o 132.381 17.899  21.958    5.5741  29.700    8.9596  17.068    7.1198  151.947 25.314  114.232 26.353  37.71453       36.54175 
1 1 1 -22 -2  6  o 207.799 15.109  53.187    7.5282  71.010    14.278  46.325    8.8597  236.288 25.429  192.612 19.313  43.67516       31.93187 
1 1 1 -22 -2  7  o 159.061 21.813  32.074    8.1560  0.0000    0.0000  32.074    8.1560  ?       ?       159.061 21.813  0.000000       21.81289 
1 1 1 -22 -2  8  o 270.817 13.355  89.894    8.7046  78.946    13.344  98.003    11.485  250.342 22.312  281.508 16.977  -31.16632      28.03687 
1 1 1 -22 -2  9  o 181.867 18.748  41.397    8.1140  39.727    13.307  42.386    10.237  171.948 33.257  182.112 23.858  -10.16367      40.92994 
1 1 1 -22 -2  10 o 148.684 28.193  29.173    9.7499  29.173    9.7499  0.0000    0.0000  148.684 28.193  ?       ?       0.000000       28.19302 
1 1 1 -22 -2  11 o 291.114 15.731  104.783   11.015  103.516   17.578  105.602   14.133  283.677 25.954  289.983 20.317  -6.306793      32.96053 
1 1 1 -22 -2  12 o 280.748 16.032  97.714    10.821  70.239    15.794  122.020   14.855  231.003 28.955  311.709 19.843  -80.70552      35.10179 
1 1 1 -22 -2  13 o 164.931 18.283  34.305    7.1579  0.0000    0.0000  34.305    7.1579  ?       ?       164.931 18.283  0.000000       18.28319 
1 1 1 -22 -2  14 o 225.473 19.094  64.172    10.296  67.496    16.801  62.173    13.030  222.876 32.152  218.483 25.162  4.392212       40.82756 
1 1 1 -22 -2  15 o 48.946  21.558  -0.9180   4.9505  -6.6580   8.8899  1.6621    5.9602  56.810  26.483  59.813  24.912  -3.002880      36.35869 
1 1 1 -22 -2  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -2  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -2  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -1  1  o 88.607  21.849  10.121    4.6439  11.609    7.6887  9.2661    5.8268  95.548  29.960  85.475  25.958  10.07338       39.64104 
1 1 1 -22 -1  2  o 256.919 14.723  80.968    9.0942  86.070    13.416  76.631    12.370  262.665 21.340  247.936 20.859  14.72963       29.84089 
1 1 1 -22 -1  3  o 263.120 19.188  85.866    12.105  85.866    12.105  0.0000    0.0000  263.120 19.188  ?       ?       0.000000       19.18765 
1 1 1 -22 -1  4  o 359.413 16.912  159.038   14.633  141.097   20.958  176.105   20.441  333.931 26.206  375.384 22.660  -41.45316      34.64487 
1 1 1 -22 -1  5  o 235.362 17.566  68.543    9.9092  66.984    12.649  71.020    15.944  230.658 23.021  234.987 28.699  -4.328201      36.79172 
1 1 1 -22 -1  6  o 243.302 17.185  73.196    10.029  0.0000    0.0000  73.196    10.029  ?       ?       243.302 17.185  0.000000       17.18462 
1 1 1 -22 -1  7  o 244.289 16.655  73.739    9.7642  64.658    13.679  83.172    13.942  225.136 25.622  257.057 22.699  -31.92062      34.23028 
1 1 1 -22 -1  8  o 343.239 16.293  145.266   13.463  136.699   19.591  152.932   18.532  328.380 24.897  349.166 22.098  -20.78604      33.28899 
1 1 1 -22 -1  9  o 243.424 20.650  74.334    12.021  74.334    12.021  0.0000    0.0000  243.424 20.650  ?       ?       0.000000       20.65028 
1 1 1 -22 -1  10 o 144.678 19.244  26.436    6.5551  17.504    11.698  30.524    7.9144  114.277 37.080  154.731 21.789  -40.45372      43.00809 
1 1 1 -22 -1  11 o 331.731 17.342  136.656   13.841  148.879   23.529  130.188   17.115  337.957 29.122  320.905 22.228  17.05203       36.63567 
1 1 1 -22 -1  12 o 352.961 20.809  156.945   17.653  0.0000    0.0000  156.945   17.653  ?       ?       352.961 20.809  0.000000       20.80894 
1 1 1 -22 -1  13 o 345.369 21.122  150.952   17.527  151.932   26.218  150.160   23.568  335.970 32.738  337.510 29.211  -1.540375      43.87551 
1 1 1 -22 -1  14 o 182.908 14.116  41.479    6.1852  45.438    10.669  39.475    7.5910  186.956 24.206  176.951 18.020  10.00462       30.17677 
1 1 1 -22 -1  15 o 153.386 18.584  29.893    6.7417  37.862    11.074  25.200    8.4980  167.876 28.331  137.160 26.623  30.71564       38.87733 
1 1 1 -22 -1  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 -1  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 0   1  o 379.306 17.339  177.073   15.836  170.739   22.776  183.001   22.033  368.202 25.785  382.300 23.993  -14.09821      35.22116 
1 1 1 -22 0   2  o 221.560 26.751  62.530    14.020  62.530    14.020  0.0000    0.0000  221.560 26.751  ?       ?       0.000000       26.75150 
1 1 1 -22 0   3  o 263.989 14.054  85.357    8.9250  81.754    11.818  90.139    13.616  256.737 19.206  268.903 21.143  -12.16650      28.56401 
1 1 1 -22 0   4  o 385.822 15.224  182.531   14.153  169.158   20.166  195.511   19.868  367.839 22.820  396.674 20.819  -28.83575      30.89010 
1 1 1 -22 0   5  o 164.975 28.253  35.336    10.848  0.0000    0.0000  35.336    10.848  ?       ?       164.975 28.253  0.000000       28.25322 
1 1 1 -22 0   6  o 463.096 18.561  265.173   20.709  266.134   31.984  264.480   27.175  456.068 29.201  458.371 24.648  -2.302826      38.21305 
1 1 1 -22 0   7  o 106.842 22.464  14.752    5.6102  14.088    8.7539  15.215    7.3084  103.820 31.873  107.430 27.925  -3.610435      42.37526 
1 1 1 -22 0   8  o 145.182 32.795  28.360    11.222  28.360    11.222  0.0000    0.0000  145.182 32.795  ?       ?       0.000000       32.79454 
1 1 1 -22 0   9  o 142.861 15.739  25.389    5.3385  30.527    8.9715  22.573    6.6425  153.669 25.044  132.922 21.428  20.74713       32.95979 
1 1 1 -22 0   10 o 132.222 18.185  22.044    5.6513  25.293    10.021  20.529    6.8433  137.069 31.011  125.841 23.386  11.22845       38.84019 
1 1 1 -22 0   11 o 98.782  27.843  12.961    6.9239  0.0000    0.0000  12.961    6.9239  ?       ?       98.782  27.843  0.000000       27.84287 
1 1 1 -22 0   12 o 123.213 19.962  19.442    5.7350  22.173    11.030  18.430    6.7138  126.190 34.988  118.396 24.303  7.794640       42.60086 
1 1 1 -22 0   13 o 91.847  22.634  11.115    4.9859  0.9017    9.2281  15.325    5.9252  70.187  30.183  107.831 23.431  -37.64402      38.21075 
1 1 1 -22 0   14 o 157.689 18.061  31.430    6.7519  29.123    10.994  32.827    8.5557  145.088 32.224  159.107 22.935  -14.01903      39.55223 
1 1 1 -22 0   15 o 85.645  34.410  6.7844    10.872  6.7844    10.872  0.0000    0.0000  85.645  34.410  ?       ?       0.000000       34.40970 
1 1 1 -22 0   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 0   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 0   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 1   1  o 448.756 24.125  251.945   26.041  251.945   26.041  0.0000    0.0000  448.756 24.125  ?       ?       0.000000       24.12471 
1 1 1 -22 1   2  o 390.938 17.243  188.060   16.234  192.391   23.536  184.129   22.422  391.353 25.042  383.227 24.361  8.125702       34.93615 
1 1 1 -22 1   3  o 229.280 15.222  64.610    8.3782  67.429    11.650  61.591    12.057  232.423 20.988  221.363 22.891  11.05969       31.05693 
1 1 1 -22 1   4  o 377.742 21.449  177.648   19.480  0.0000    0.0000  177.648   19.480  ?       ?       377.742 21.449  0.000000       21.44888 
1 1 1 -22 1   5  o 336.270 15.301  138.813   12.390  147.506   19.401  132.826   16.100  342.802 23.586  326.761 20.512  16.04071       31.25793 
1 1 1 -22 1   6  o 278.934 17.027  96.063    11.411  98.690    14.926  92.368    17.703  280.571 22.217  268.655 27.690  11.91614       35.50148 
1 1 1 -22 1   7  o 401.892 17.951  199.724   17.374  207.622   21.474  184.758   29.561  407.423 21.912  376.176 32.880  31.24756       39.51231 
1 1 1 -22 1   8  o 295.254 20.274  108.863   14.364  105.792   16.619  117.932   28.559  289.109 24.027  292.759 41.574  -3.649689      48.01807 
1 1 1 -22 1   9  o 146.086 19.777  26.976    6.7960  16.945    10.015  35.538    9.2524  112.413 34.008  166.553 23.676  -54.14059      41.43849 
1 1 1 -22 1   10 o 324.678 18.317  131.185   14.300  104.776   23.111  147.566   18.202  279.160 35.063  342.077 22.159  -62.91754      41.47843 
1 1 1 -22 1   11 o 187.971 18.716  44.376    8.3807  41.955    15.246  45.424    10.032  173.261 37.536  188.628 22.471  -15.36652      43.74826 
1 1 1 -22 1   12 o 432.370 21.981  236.705   22.869  237.936   30.062  235.013   35.234  425.763 29.428  415.776 35.439  9.987030       46.06406 
1 1 1 -22 1   13 o 150.415 17.717  28.539    6.3104  25.985    9.7525  30.379    8.2766  138.195 30.086  153.058 23.118  -14.86295      37.94243 
1 1 1 -22 1   14 o 113.053 35.203  17.851    10.634  17.851    10.634  0.0000    0.0000  113.053 35.203  ?       ?       0.000000       35.20270 
1 1 1 -22 1   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 1   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 1   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 2   1  o 288.901 13.113  101.958   9.1219  106.131   13.084  98.010    12.724  293.040 18.590  281.475 18.833  11.56516       26.46243 
1 1 1 -22 2   2  o 311.185 14.738  118.643   11.041  123.174   17.188  115.460   14.406  313.897 22.836  305.228 19.654  8.668427       30.12928 
1 1 1 -22 2   3  o 191.641 27.562  47.160    12.386  0.0000    0.0000  47.160    12.386  ?       ?       191.641 27.562  0.000000       27.56161 
1 1 1 -22 2   4  o 279.519 15.195  95.937    10.216  95.914    14.305  95.961    14.594  277.143 21.549  277.017 22.002  0.1250916      30.79633 
1 1 1 -22 2   5  o 201.051 13.777  49.614    6.6469  45.493    9.2660  53.983    9.5403  190.570 20.460  208.190 19.197  -17.61986      28.05593 
1 1 1 -22 2   6  o 93.511  26.847  11.355    6.3786  18.403    8.4080  1.7998    9.7905  117.828 29.600  74.920  31.612  42.90782       43.30692 
1 1 1 -22 2   7  o 260.826 17.240  84.189    10.795  92.213    13.853  71.780    17.226  271.302 21.321  234.275 31.235  37.02649       37.81795 
1 1 1 -22 2   8  o 116.334 19.809  17.240    5.3644  10.661    7.1712  25.598    8.0831  91.312  28.974  140.657 24.704  -49.34457      38.07631 
1 1 1 -22 2   9  o 81.438  28.939  7.6929    7.1455  11.202    14.715  6.6104    8.1738  103.768 40.555  80.626  30.555  23.14205       50.77665 
1 1 1 -22 2   10 o 198.834 23.674  50.592    11.142  0.0000    0.0000  50.592    11.142  ?       ?       198.834 23.674  0.000000       23.67443 
1 1 1 -22 2   11 o 148.101 20.244  27.913    7.0490  33.607    9.7034  21.551    10.257  160.314 25.958  125.110 33.353  35.20366       42.26373 
1 1 1 -22 2   12 o 252.520 14.071  78.703    8.5444  82.748    12.494  75.148    11.711  255.920 20.390  243.994 20.058  11.92606       28.60222 
1 1 1 -22 2   13 o 217.156 30.648  63.318    15.621  63.318    15.621  0.0000    0.0000  217.156 30.648  ?       ?       0.000000       30.64795 
1 1 1 -22 2   14 o 163.966 17.764  33.934    6.9196  45.266    11.152  26.839    8.8237  185.698 25.551  141.732 26.768  43.96541       37.00517 
1 1 1 -22 2   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 2   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 2   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 3   1  o 77.716  23.615  7.5938    4.8217  7.6597    6.5830  7.5175    7.0820  80.875  27.844  81.454  28.824  -0.5797195     40.07646 
1 1 1 -22 3   2  o 246.562 18.570  75.285    10.973  0.0000    0.0000  75.285    10.973  ?       ?       246.562 18.570  0.000000       18.56999 
1 1 1 -22 3   3  o 242.921 14.688  72.425    8.5741  65.165    12.919  78.140    11.463  227.290 23.900  250.979 19.060  -23.68909      30.56968 
1 1 1 -22 3   4  o 201.047 17.511  50.090    8.4149  51.419    11.058  48.261    12.970  201.830 23.111  193.235 28.670  8.595306       36.82469 
1 1 1 -22 3   5  o 384.765 17.555  182.680   16.264  190.662   22.958  174.638   23.044  389.102 24.565  371.505 25.854  17.59659       35.66297 
1 1 1 -22 3   6  f 55.872  24.863  -2.0543   6.7520  -2.0543   6.7520  0.0000    0.0000  55.872  24.863  ?       ?       0.000000       24.86252 
1 1 1 -22 3   7  o 70.458  25.314  5.4579    5.4826  6.1277    7.3992  4.6425    8.1642  77.612  29.146  75.823  30.031  1.788521       41.84929 
1 1 1 -22 3   8  o 142.995 20.415  25.929    6.8481  25.747    9.5486  26.121    9.8266  139.256 29.330  140.040 29.970  -0.7843018     41.93391 
1 1 1 -22 3   9  o 135.352 32.758  24.908    10.588  0.0000    0.0000  24.908    10.588  ?       ?       135.352 32.758  0.000000       32.75814 
1 1 1 -22 3   10 o 71.694  25.548  5.8445    5.5726  4.5933    8.2335  6.9021    7.5699  75.380  30.060  79.716  29.570  -4.336411      42.16636 
1 1 1 -22 3   11 o 343.515 17.018  146.671   14.070  160.934   20.534  134.048   19.317  354.820 24.114  323.063 24.960  31.75671       34.70639 
1 1 1 -22 3   12 o 206.414 30.114  56.921    14.565  56.921    14.565  0.0000    0.0000  206.414 30.114  ?       ?       0.000000       30.11375 
1 1 1 -22 3   13 o 283.343 15.777  99.751    10.750  119.042   13.839  70.408    17.068  307.865 18.708  228.067 31.867  79.79817       36.95279 
1 1 1 -22 3   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 3   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 3   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 4   1  o 188.682 16.272  43.956    7.3401  50.979    13.010  40.677    8.8901  199.354 27.786  180.166 20.821  19.18796       34.72171 
1 1 1 -22 4   2  o 296.393 18.225  108.563   12.978  114.340   18.165  102.540   18.548  301.077 25.223  283.922 27.399  17.15524       37.24073 
1 1 1 -22 4   3  o 129.582 16.329  20.914    4.9953  24.581    7.2363  17.576    6.9043  138.973 22.324  116.278 25.314  22.69469       33.75142 
1 1 1 -22 4   4  f 52.540  21.773  1.0526    4.5200  4.2397    5.9708  -3.2258   6.9179  68.100  26.041  54.563  24.650  13.53784       35.85769 
1 1 1 -22 4   5  o 221.658 23.391  62.095    12.329  62.095    12.329  0.0000    0.0000  221.658 23.391  ?       ?       0.000000       23.39095 
1 1 1 -22 4   6  o 189.357 18.053  44.650    8.1533  51.000    12.198  39.522    10.962  199.427 25.949  174.848 26.824  24.57909       37.32140 
1 1 1 -22 4   7  o 210.039 14.381  54.316    7.2485  35.273    9.4181  81.988    11.353  165.833 24.240  256.765 18.437  -90.93124      30.45493 
1 1 1 -22 4   8  o 79.122  30.862  5.6919    8.5081  0.0000    0.0000  5.6919    8.5081  ?       ?       79.122  30.862  0.000000       30.86160 
1 1 1 -22 4   9  o 426.918 17.776  226.266   18.281  231.286   28.331  222.685   23.930  423.240 27.882  419.011 23.753  4.228394       36.62766 
1 1 1 -22 4   10 o 158.332 20.587  31.887    7.6833  39.223    10.575  23.685    11.182  173.411 26.066  130.651 34.820  42.76009       43.49582 
1 1 1 -22 4   11 o 139.584 27.380  25.927    8.8972  25.927    8.8972  0.0000    0.0000  139.584 27.380  ?       ?       0.000000       27.38049 
1 1 1 -22 4   12 o 63.209  23.407  4.1802    4.7396  6.3525    8.5512  3.2169    5.6943  80.021  31.016  63.293  25.077  16.72837       39.88523 
1 1 1 -22 4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 5   1  f 68.331  26.369  4.0774    6.1606  0.0000    0.0000  4.0774    6.1606  ?       ?       68.331  26.369  0.000000       26.36876 
1 1 1 -22 5   2  o 105.964 21.102  14.386    5.2086  12.797    7.5635  15.820    7.1833  99.325  29.441  109.882 27.220  -10.55711      40.09607 
1 1 1 -22 5   3  o 208.370 17.821  53.846    8.8790  47.468    12.504  60.334    12.610  191.906 27.796  218.246 24.348  -26.34003      36.95201 
1 1 1 -22 5   4  o 215.154 21.616  58.140    11.076  58.140    11.076  0.0000    0.0000  215.154 21.616  ?       ?       0.000000       21.61577 
1 1 1 -22 5   5  o 335.066 13.943  137.586   11.255  152.424   16.111  123.443   15.729  350.429 19.115  314.433 20.838  35.99591       28.27714 
1 1 1 -22 5   6  o 368.681 16.797  167.801   14.911  136.839   19.354  213.023   23.390  328.690 24.567  411.119 23.666  -82.42929      34.11163 
1 1 1 -22 5   7  o 223.969 19.087  62.675    10.222  0.0000    0.0000  62.675    10.222  ?       ?       223.969 19.087  0.000000       19.08675 
1 1 1 -22 5   8  o 365.026 17.898  165.469   15.725  159.915   22.381  170.883   22.099  353.074 26.448  366.049 25.159  -12.97501      36.50354 
1 1 1 -22 5   9  f 302.580 17.931  114.026   13.040  110.424   16.643  119.754   20.986  294.463 23.609  302.762 29.068  -8.299042      37.44765 
1 1 1 -22 5   10 o 47.121  21.793  -4.2769   5.8392  -8.1213   7.2590  2.7716    9.8290  48.384  22.974  75.888  31.827  -27.50391      39.25228 
1 1 1 -22 5   11 o 73.518  28.226  5.3042    7.0340  6.0836    8.0082  2.6728    14.715  78.142  30.088  88.142  38.012  -10.00073      48.47866 
1 1 1 -22 5   12 o 51.272  22.366  -0.5343   5.2148  4.8278    8.6058  -3.6457   6.5555  76.376  30.639  51.513  23.554  24.86226       38.64606 
1 1 1 -22 5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 6   1  o 205.829 17.620  52.493    8.6718  54.072    13.773  51.455    11.162  204.781 28.641  201.842 23.335  2.938812       36.94365 
1 1 1 -22 6   2  o 204.974 14.308  51.625    7.0359  54.112    9.2874  48.274    10.779  208.628 18.635  195.351 23.315  13.27765       29.84727 
1 1 1 -22 6   3  o 325.712 19.668  131.801   15.394  131.801   15.394  0.0000    0.0000  325.712 19.668  ?       ?       0.000000       19.66776 
1 1 1 -22 6   4  o 156.808 17.255  30.634    6.4245  22.461    9.7747  36.849    8.5243  129.598 31.543  170.930 21.104  -41.33195      37.95234 
1 1 1 -22 6   5  o 86.598  23.695  9.7291    5.0966  7.8569    6.8297  12.082    7.6563  81.561  28.348  96.549  29.838  -14.98795      41.15672 
1 1 1 -22 6   6  o 392.747 25.678  196.324   24.214  0.0000    0.0000  196.324   24.214  ?       ?       392.747 25.678  0.000000       25.67813 
1 1 1 -22 6   7  o 40.536  19.202  -5.6792   5.0128  -8.3483   6.4817  -1.7066   7.9075  44.566  21.313  61.185  27.084  -16.61937      34.46389 
1 1 1 -22 6   8  o 259.104 13.570  82.549    8.4588  83.176    11.836  81.895    12.094  257.779 19.155  255.486 19.760  2.292084       27.52045 
1 1 1 -22 6   9  o 253.894 15.506  79.806    9.4590  75.664    11.468  88.624    16.731  245.413 19.516  261.306 26.906  -15.89253      33.23841 
1 1 1 -22 6   10 o 95.773  26.399  12.200    6.2998  11.439    7.7865  13.643    10.719  93.586  30.243  102.496 35.520  -8.909966      46.65096 
1 1 1 -22 6   11 o 158.960 19.896  32.158    7.4686  46.741    10.584  17.696    10.540  190.279 23.542  113.091 35.019  77.18768       42.19669 
1 1 1 -22 6   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 7   1  o 199.662 15.004  49.089    7.1793  55.919    10.288  42.606    10.023  211.481 20.403  183.405 23.152  28.07603       30.85917 
1 1 1 -22 7   2  o 94.195  36.965  8.1829    12.268  8.1829    12.268  0.0000    0.0000  94.195  36.965  ?       ?       0.000000       36.96542 
1 1 1 -22 7   3  o 195.295 17.490  47.369    8.1589  53.184    12.830  43.420    10.572  203.413 26.775  184.512 24.325  18.90134       36.17464 
1 1 1 -22 7   4  o 79.938  27.901  7.4857    6.6200  12.759    13.056  5.6608    7.6805  104.868 38.847  77.052  29.517  27.81598       48.78906 
1 1 1 -22 7   5  o 129.129 26.945  21.932    8.1280  0.0000    0.0000  21.932    8.1280  ?       ?       129.129 26.945  0.000000       26.94492 
1 1 1 -22 7   6  o 87.721  23.239  10.037    4.9994  14.873    7.1250  5.3478    7.0168  105.842 27.602  74.114  28.257  31.72749       39.50097 
1 1 1 -22 7   7  o 100.561 20.392  13.058    4.7811  16.876    6.5753  8.7738    6.9645  113.317 24.731  84.367  28.651  28.95067       37.84806 
1 1 1 -22 7   8  o 141.579 18.757  25.351    6.2536  22.596    9.8429  27.216    8.0981  128.686 31.854  144.811 24.004  -16.12529      39.88567 
1 1 1 -22 7   9  o 148.382 26.656  29.047    9.1980  29.047    9.1980  0.0000    0.0000  148.382 26.656  ?       ?       0.000000       26.65606 
1 1 1 -22 7   10 o 76.098  24.609  7.3086    5.1550  9.3147    7.0956  5.0663    7.5018  85.856  28.920  74.126  28.960  11.72970       40.92734 
1 1 1 -22 7   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 7   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 8   1  o 80.488  30.036  6.7147    7.8327  -8.2868   11.820  18.459    10.459  66.736  30.914  117.487 34.567  -50.75092      46.37384 
1 1 1 -22 8   2  o 246.281 16.529  74.946    9.7707  81.231    11.876  61.779    17.189  255.351 19.409  215.511 34.177  39.83951       39.30352 
1 1 1 -22 8   3  o 276.730 17.566  94.889    11.675  122.215   20.565  81.892    14.182  308.432 27.920  254.477 23.344  53.95515       36.39352 
1 1 1 -22 8   4  o 262.104 17.264  85.167    10.863  79.641    27.031  86.232    11.864  232.923 49.592  263.106 18.801  -30.18327      53.03651 
1 1 1 -22 8   5  o 150.975 19.971  28.839    7.1008  33.339    10.145  24.517    9.9423  159.595 27.311  134.923 31.152  24.67203       41.42889 
1 1 1 -22 8   6  o 192.268 16.699  46.000    7.6744  36.692    11.524  53.417    10.287  166.161 29.824  205.577 21.023  -39.41571      36.48892 
1 1 1 -22 8   7  o 184.425 18.164  42.631    7.9825  47.184    12.012  39.030    10.683  190.163 26.915  172.913 26.428  17.25023       37.72057 
1 1 1 -22 8   8  o 145.909 22.434  27.428    7.6500  27.428    7.6500  0.0000    0.0000  145.909 22.434  ?       ?       0.000000       22.43436 
1 1 1 -22 8   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 8   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 8   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 8   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 9   1  f 343.673 24.728  149.528   20.380  149.528   20.380  0.0000    0.0000  343.673 24.728  ?       ?       0.000000       24.72805 
1 1 1 -22 9   2  o 121.301 24.781  19.175    7.0118  14.608    16.848  20.132    7.7114  113.658 43.672  123.783 26.597  -10.12557      51.13385 
1 1 1 -22 9   3  o 128.565 17.689  20.790    5.3451  13.577    7.0110  30.801    8.2596  101.346 27.815  155.216 22.714  -53.87005      35.91124 
1 1 1 -22 9   4  o 270.575 22.369  92.525    14.482  0.0000    0.0000  92.525    14.482  ?       ?       270.575 22.369  0.000000       22.36947 
1 1 1 -22 9   5  o 161.970 21.587  33.424    8.2314  16.328    12.071  48.282    11.254  111.186 37.720  193.758 24.612  -82.57260      45.03949 
1 1 1 -22 9   6  o 214.811 17.021  57.454    8.7548  45.075    12.588  69.050    12.184  184.663 29.207  233.394 21.878  -48.73045      36.49226 
1 1 1 -22 9   7  o 83.949  29.234  8.5635    7.2654  8.5635    7.2654  0.0000    0.0000  83.949  29.234  ?       ?       0.000000       29.23418 
1 1 1 -22 9   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 9   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 9   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 9   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 10  1  o 225.650 14.124  62.636    7.6556  66.475    10.965  58.985    10.694  230.412 19.906  216.634 20.698  13.77777       28.71683 
1 1 1 -22 10  2  o 78.265  25.148  7.6639    5.3891  3.4606    7.4205  12.355    7.8396  70.371  28.374  97.290  30.214  -26.91885      41.44798 
1 1 1 -22 10  3  o 111.095 33.555  16.607    9.7553  0.0000    0.0000  16.607    9.7553  ?       ?       111.095 33.555  0.000000       33.55533 
1 1 1 -22 10  4  f 245.876 16.806  75.053    9.9159  79.437    14.145  70.818    13.904  249.632 23.757  234.989 24.886  14.64343       34.40524 
1 1 1 -22 10  5  o 119.245 24.411  18.640    6.7908  10.405    9.2003  28.495    10.065  92.505  32.841  145.932 29.583  -53.42685      44.20072 
1 1 1 -22 10  6  o 132.479 36.219  24.564    11.914  24.564    11.914  0.0000    0.0000  132.479 36.219  ?       ?       0.000000       36.21918 
1 1 1 -22 10  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 10  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 10  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 10  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 11  1  o 58.208  23.690  1.9637    5.2280  7.0087    7.3554  -3.1871   7.4322  79.764  29.225  56.620  25.568  23.14442       38.83041 
1 1 1 -22 11  2  o 118.863 32.006  19.150    9.3876  0.0000    0.0000  19.150    9.3876  ?       ?       118.863 32.006  0.000000       32.00595 
1 1 1 -22 11  3  f 201.902 16.081  50.592    7.7739  45.660    10.386  56.877    11.723  188.941 23.259  211.068 23.399  -22.12704      32.99222 
1 1 1 -22 11  4  o 157.604 20.296  31.527    7.5433  30.374    10.025  33.031    11.453  151.249 28.500  156.477 31.409  -5.228043      42.41161 
1 1 1 -22 11  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 11  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 11  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 12  1  o 103.981 31.892  14.382    8.7671  0.0000    0.0000  14.382    8.7671  ?       ?       103.981 31.892  0.000000       31.89221 
1 1 1 -22 12  2  o 55.317  24.100  -0.5823   6.0389  3.6915    8.3919  -5.1727   8.6970  73.768  30.017  58.668  26.938  15.09956       40.33196 
1 1 1 -22 12  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 12  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 12  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 12  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 12  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 13  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 13  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 13  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 13  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 13  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 14  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 14  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 14  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -22 15  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -18 4  o 207.085 18.929  54.988    9.3592  54.988    9.3592  0.0000    0.0000  207.085 18.929  ?       ?       0.000000       18.92922 
1 1 1 -21 -18 5  o 213.993 22.096  59.922    11.251  64.544    14.719  53.425    17.452  216.539 28.874  186.641 39.938  29.89839       49.28197 
1 1 1 -21 -18 6  o 200.122 18.537  51.280    8.8542  49.408    12.649  53.079    12.399  189.371 28.553  197.911 26.624  -8.539520      39.03960 
1 1 1 -21 -18 7  o 189.139 18.911  45.961    8.5195  0.0000    0.0000  45.961    8.5195  ?       ?       189.139 18.911  0.000000       18.91068 
1 1 1 -21 -18 8  o 170.690 17.155  37.107    6.9736  40.511    10.731  34.618    9.1754  172.506 26.621  160.687 24.419  11.81970       36.12475 
1 1 1 -21 -18 9  o 257.035 20.762  85.622    12.774  90.591    19.006  81.527    17.252  253.432 31.759  241.958 30.188  11.47392       43.81688 
1 1 1 -21 -18 10 o 182.899 15.317  42.151    6.7015  42.246    7.7468  41.869    13.359  181.744 17.887  169.599 33.814  12.14452       38.25337 
1 1 1 -21 -18 11 o 133.979 19.126  23.317    6.0111  23.317    6.0111  0.0000    0.0000  133.979 19.126  ?       ?       0.000000       19.12631 
1 1 1 -21 -18 12 o 120.418 20.942  19.176    5.8672  22.017    7.5548  14.860    9.3135  126.725 25.576  101.446 33.098  25.27838       41.82834 
1 1 1 -21 -18 13 o 150.674 17.929  29.187    6.3941  31.705    9.1424  26.776    8.9460  152.516 25.745  138.686 27.689  13.83009       37.80814 
1 1 1 -21 -17 1  o 152.704 15.018  29.345    5.4649  27.094    8.6796  30.824    7.0343  140.926 26.483  154.579 19.266  -13.65312      32.74973 
1 1 1 -21 -17 2  o 118.538 17.785  18.090    4.9327  16.967    7.4977  18.947    6.5498  110.232 28.095  118.729 23.681  -8.497009      36.74391 
1 1 1 -21 -17 3  o 61.851  20.739  4.7254    3.6494  4.0558    4.4306  6.1381    6.4355  61.078  22.629  73.151  27.240  -12.07297      35.41305 
1 1 1 -21 -17 4  o 97.703  24.340  12.981    5.7200  12.645    6.5179  14.107    11.931  95.712  27.027  101.251 37.200  -5.539169      45.98197 
1 1 1 -21 -17 5  f 209.782 14.718  55.063    7.4070  51.726    9.3151  60.802    12.215  200.681 19.471  214.505 23.998  -13.82336      30.90310 
1 1 1 -21 -17 6  o 193.559 17.303  47.544    8.0006  0.0000    0.0000  47.544    8.0006  ?       ?       193.559 17.303  0.000000       17.30321 
1 1 1 -21 -17 7  o 138.658 22.157  25.366    7.1675  86.478    89.195  24.969    7.1907  154.891 75.289  137.397 22.453  17.49428       78.56522 
1 1 1 -21 -17 8  o 83.652  20.060  9.2822    3.9989  8.3474    4.9725  10.994    6.7282  79.097  23.971  89.640  28.014  -10.54309      36.86990 
1 1 1 -21 -17 9  o 106.609 20.068  14.943    4.9757  19.384    6.9663  10.318    7.1093  119.446 24.963  87.424  28.938  32.02154       38.21679 
1 1 1 -21 -17 10 o 242.184 31.302  82.077    17.874  82.077    17.874  0.0000    0.0000  242.184 31.302  ?       ?       0.000000       31.30169 
1 1 1 -21 -17 11 o 246.463 15.703  76.395    9.2951  77.399    11.856  74.794    14.973  244.893 20.234  235.118 26.859  9.775726       33.62794 
1 1 1 -21 -17 12 f 102.576 18.273  13.705    4.3592  17.641    5.4026  6.3628    7.3792  115.925 20.028  75.533  28.933  40.39277       35.18887 
1 1 1 -21 -17 13 o 177.812 25.178  42.593    10.506  0.0000    0.0000  42.593    10.506  ?       ?       177.812 25.178  0.000000       25.17759 
1 1 1 -21 -17 14 o 81.257  24.724  8.9354    5.2828  10.480    7.4960  7.4113    7.4463  87.718  29.724  78.403  29.280  9.315460       41.72385 
1 1 1 -21 -17 15 o 86.813  24.986  10.341    5.5185  15.542    7.9485  5.5004    7.6678  104.130 29.992  73.618  29.121  30.51161       41.80387 
1 1 1 -21 -16 1  o 191.698 11.907  45.414    5.4836  42.735    8.1402  47.640    7.4198  182.864 18.702  194.607 15.932  -11.74339      24.56783 
1 1 1 -21 -16 2  o 228.140 20.275  66.836    11.051  59.526    15.471  74.452    15.792  206.391 32.091  234.363 28.495  -27.97156      42.91576 
1 1 1 -21 -16 3  o 95.200  24.544  12.259    5.6772  11.471    6.4500  14.968    11.961  91.793  27.182  104.127 37.393  -12.33463      46.22847 
1 1 1 -21 -16 4  o 83.977  18.639  9.2248    3.6803  6.4834    4.7669  13.270    5.7905  71.560  23.696  99.153  24.366  -27.59268      33.98863 
1 1 1 -21 -16 5  o 221.504 13.641  60.901    7.2595  61.463    14.380  60.709    8.4099  213.035 28.688  220.059 15.938  -7.024689      32.81749 
1 1 1 -21 -16 6  o 145.367 23.726  27.949    8.0397  -41.2599  78.466  28.684    8.0822  126.415 63.096  147.418 23.497  -21.00383      67.32970 
1 1 1 -21 -16 7  o 178.230 15.252  39.792    6.4997  27.656    9.8580  49.125    8.6451  141.175 29.857  196.592 18.430  -55.41612      35.08727 
1 1 1 -21 -16 8  o 286.150 19.009  104.020   13.058  111.353   20.388  98.920    17.003  285.956 29.978  273.139 26.102  12.81689       39.74857 
1 1 1 -21 -16 9  o 67.812  24.060  5.4512    4.9373  5.4512    4.9373  0.0000    0.0000  67.812  24.060  ?       ?       0.000000       24.05999 
1 1 1 -21 -16 10 o 127.982 15.404  20.681    4.6639  17.163    6.0647  25.772    7.2962  113.488 22.925  139.993 22.338  -26.50538      32.00874 
1 1 1 -21 -16 11 o 146.152 17.161  27.174    5.9398  34.499    9.0742  21.683    7.8570  161.270 24.040  125.930 26.674  35.34047       35.90856 
1 1 1 -21 -16 12 o 279.400 28.748  106.292   19.115  0.0000    0.0000  106.292   19.115  ?       ?       279.400 28.748  0.000000       28.74806 
1 1 1 -21 -16 13 o 134.972 15.770  23.090    5.0420  23.892    6.4486  21.829    8.0875  135.273 20.378  125.544 27.450  9.729553       34.18715 
1 1 1 -21 -16 14 o 91.073  21.663  11.133    4.6934  20.169    6.5182  1.4035    6.7635  122.792 22.828  61.357  26.099  61.43553       34.67323 
1 1 1 -21 -16 15 o 221.877 21.586  64.329    11.417  64.329    11.417  0.0000    0.0000  221.877 21.586  ?       ?       0.000000       21.58567 
1 1 1 -21 -16 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -15 1  f 276.143 22.512  98.481    14.878  108.765   20.810  87.729    21.279  282.321 31.043  247.953 36.650  34.36792       48.02987 
1 1 1 -21 -15 2  o 112.180 20.641  16.425    5.3844  19.145    6.2903  8.9669    10.415  120.587 22.432  89.013  34.302  31.57458       40.98558 
1 1 1 -21 -15 3  o 133.159 13.789  22.122    4.3688  21.423    8.1064  22.408    5.1864  125.442 27.525  133.121 16.490  -7.679070      32.08656 
1 1 1 -21 -15 4  o 170.743 15.414  36.483    6.2857  32.676    10.363  38.698    7.9060  155.028 28.747  174.291 19.101  -19.26250      34.51428 
1 1 1 -21 -15 5  o 344.498 27.953  157.671   23.049  0.0000    0.0000  157.671   23.049  ?       ?       344.498 27.953  0.000000       27.95277 
1 1 1 -21 -15 6  o 225.412 15.864  63.508    8.5782  61.300    14.208  64.774    10.761  213.869 28.204  225.440 19.978  -11.57129      34.56295 
1 1 1 -21 -15 7  o 128.484 17.488  21.008    5.2839  17.190    7.9590  24.018    7.0656  111.555 29.212  135.470 22.385  -23.91552      36.80281 
1 1 1 -21 -15 8  o 184.069 18.826  43.081    8.2481  43.081    8.2481  0.0000    0.0000  184.069 18.826  ?       ?       0.000000       18.82550 
1 1 1 -21 -15 9  o 81.978  25.570  8.8548    5.6082  7.2949    6.4515  13.679    11.346  77.456  27.501  101.252 36.411  -23.79535      45.62948 
1 1 1 -21 -15 10 o 229.582 14.345  65.536    7.9113  68.944    10.337  60.718    12.291  233.281 18.506  215.400 24.045  17.88025       30.34234 
1 1 1 -21 -15 11 o 154.460 22.870  31.283    8.2709  0.0000    0.0000  31.283    8.2709  ?       ?       154.460 22.870  0.000000       22.86990 
1 1 1 -21 -15 12 o 161.835 16.391  33.051    6.3159  26.938    9.8916  37.259    8.2066  138.930 30.343  169.986 20.405  -31.05533      36.56547 
1 1 1 -21 -15 13 o 203.299 17.199  52.259    8.3625  55.885    13.762  50.137    10.529  202.355 28.998  195.904 22.682  6.451660       36.81481 
1 1 1 -21 -15 14 f 143.785 30.604  29.085    10.297  29.085    10.297  0.0000    0.0000  143.785 30.604  ?       ?       0.000000       30.60414 
1 1 1 -21 -15 15 o 225.833 15.870  64.200    8.5974  66.608    11.410  61.037    13.077  226.564 21.102  213.122 25.950  13.44127       33.44733 
1 1 1 -21 -15 16 o 276.758 16.985  97.002    11.294  83.855    15.085  113.771   17.036  250.251 25.316  292.833 24.317  -42.58150      35.10283 
1 1 1 -21 -15 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -15 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -14 1  o 98.666  20.593  12.740    4.7465  12.740    4.7465  0.0000    0.0000  98.666  20.593  ?       ?       0.000000       20.59280 
1 1 1 -21 -14 2  o 204.309 15.172  51.987    7.4301  44.121    12.832  55.955    9.1134  179.940 30.634  210.666 18.094  -30.72595      35.57878 
1 1 1 -21 -14 3  o 64.724  19.753  5.3309    3.3686  2.8253    4.6414  8.1197    4.8967  57.975  22.741  78.846  23.765  -20.87131      32.89251 
1 1 1 -21 -14 4  o 199.434 22.793  51.367    10.778  0.0000    0.0000  51.367    10.778  ?       ?       199.434 22.793  0.000000       22.79320 
1 1 1 -21 -14 5  o 100.234 19.201  13.006    4.4772  3.5340    7.0739  19.336    5.7829  68.533  27.678  122.352 20.288  -53.81924      34.31707 
1 1 1 -21 -14 6  o 121.360 15.480  18.528    4.4324  16.465    5.7840  21.463    6.8990  112.016 22.173  127.859 23.204  -15.84338      32.09484 
1 1 1 -21 -14 7  o 229.885 19.955  67.109    10.965  67.109    10.965  0.0000    0.0000  229.885 19.955  ?       ?       0.000000       19.95513 
1 1 1 -21 -14 8  o 194.945 17.297  47.787    8.0562  42.711    12.409  51.485    10.592  177.373 30.049  199.829 22.337  -22.45662      37.44177 
1 1 1 -21 -14 9  o 132.174 16.131  22.021    5.0410  20.051    6.6206  24.738    7.7761  123.414 23.069  136.770 24.447  -13.35640      33.61292 
1 1 1 -21 -14 10 o 119.727 24.689  19.129    6.8993  0.0000    0.0000  19.129    6.8993  ?       ?       119.727 24.689  0.000000       24.68932 
1 1 1 -21 -14 11 o 201.497 17.328  51.149    8.3477  38.526    12.774  60.558    11.028  165.800 33.072  217.129 21.313  -51.32910      39.34454 
1 1 1 -21 -14 12 o 46.408  19.942  0.0575    4.0222  2.7688    5.6554  -2.7177   5.7216  61.395  24.765  48.906  22.223  12.48912       33.27414 
1 1 1 -21 -14 13 o 185.574 15.935  43.224    7.0701  51.941    9.0045  29.212    11.417  202.164 18.660  143.041 33.630  59.12267       38.45961 
1 1 1 -21 -14 14 o 165.575 18.422  34.967    7.2392  26.630    8.2288  63.512    15.226  141.045 25.085  215.278 30.119  -74.23309      39.19732 
1 1 1 -21 -14 15 o 148.316 16.425  27.853    5.7827  30.220    10.330  26.773    6.9785  147.188 30.087  143.446 20.753  3.742798       36.55060 
1 1 1 -21 -14 16 o 243.747 16.821  75.042    9.8380  73.436    17.971  75.730    11.756  226.841 33.849  242.480 20.267  -15.63957      39.45247 
1 1 1 -21 -14 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -14 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -14 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -13 1  o 57.385  19.469  3.8932    3.2160  3.4969    4.5813  4.2782    4.5156  60.168  22.858  62.813  22.917  -2.644421      32.36755 
1 1 1 -21 -13 2  o 273.617 16.540  93.264    10.875  88.645    14.694  98.859    16.171  262.703 23.414  276.779 24.452  -14.07581      33.85390 
1 1 1 -21 -13 3  o 142.666 15.629  25.462    5.2952  0.0000    0.0000  25.462    5.2952  ?       ?       142.666 15.629  0.000000       15.62936 
1 1 1 -21 -13 4  o 265.769 12.474  86.797    7.9814  85.086    12.922  87.853    10.149  259.092 20.834  265.938 15.879  -6.846588      26.19573 
1 1 1 -21 -13 5  o 200.282 14.060  49.621    6.7554  56.017    12.887  47.198    7.9327  206.906 26.399  194.187 17.095  12.71858       31.45065 
1 1 1 -21 -13 6  o 156.835 19.574  31.266    7.2506  31.266    7.2506  0.0000    0.0000  156.835 19.574  ?       ?       0.000000       19.57405 
1 1 1 -21 -13 7  o 282.700 16.047  99.323    10.907  90.903    20.409  102.690   12.905  258.491 33.489  285.956 18.797  -27.46558      38.40408 
1 1 1 -21 -13 8  o 143.120 12.748  25.334    4.3588  25.052    6.7143  25.541    5.7305  139.733 20.513  142.404 17.004  -2.670471      26.64455 
1 1 1 -21 -13 9  o 200.899 16.298  50.403    7.8371  0.0000    0.0000  50.403    7.8371  ?       ?       200.899 16.298  0.000000       16.29816 
1 1 1 -21 -13 10 o 179.841 14.304  40.155    6.1592  47.862    8.4625  31.473    8.9816  194.843 18.201  154.727 24.888  40.11533       30.83306 
1 1 1 -21 -13 11 o 101.082 18.660  13.182    4.3859  12.102    6.3010  14.198    6.1086  94.853  26.499  102.977 24.856  -8.124115      36.33241 
1 1 1 -21 -13 12 o 81.774  24.086  8.8234    5.0754  16.178    7.7824  3.3807    6.6950  108.481 29.111  66.782  26.942  41.69903       39.66548 
1 1 1 -21 -13 13 o 179.219 24.093  42.103    10.161  33.793    11.800  65.936    19.983  155.385 32.501  211.355 40.638  -55.97073      52.03608 
1 1 1 -21 -13 14 o 179.476 15.311  40.308    6.5710  41.427    9.1865  39.136    9.4029  178.883 21.716  173.069 23.079  5.813538       31.68929 
1 1 1 -21 -13 15 o 131.459 15.555  21.798    4.8412  21.849    7.5299  21.762    6.3208  127.394 25.374  129.176 20.988  -1.781532      32.92925 
1 1 1 -21 -13 16 o 398.022 22.723  205.490   21.744  0.0000    0.0000  205.490   21.744  ?       ?       398.022 22.723  0.000000       22.72264 
1 1 1 -21 -13 17 o 156.214 16.065  30.862    5.9723  35.245    8.1682  25.827    8.7545  164.504 21.048  137.033 27.420  27.47150       34.56755 
1 1 1 -21 -13 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -13 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -13 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -12 1  o 199.005 14.581  49.023    6.9567  41.340    12.747  52.282    8.3019  175.050 31.313  204.671 16.953  -29.62135      35.60786 
1 1 1 -21 -12 2  o 76.635  22.543  7.5818    4.4486  0.0000    0.0000  7.5818    4.4486  ?       ?       76.635  22.543  0.000000       22.54347 
1 1 1 -21 -12 3  o 149.164 14.211  27.593    5.0558  24.094    6.8811  31.698    7.4530  136.934 21.524  158.040 19.979  -21.10495      29.36751 
1 1 1 -21 -12 4  o 224.021 15.994  62.298    8.5932  56.909    15.302  64.780    10.385  206.026 31.786  227.144 19.115  -21.11818      37.09147 
1 1 1 -21 -12 5  o 62.856  23.532  3.9651    4.8154  3.9651    4.8154  0.0000    0.0000  62.856  23.532  ?       ?       0.000000       23.53161 
1 1 1 -21 -12 6  o 157.684 19.899  31.544    7.4068  61.582    41.415  30.551    7.5282  182.406 68.856  154.866 20.649  27.54030       71.88537 
1 1 1 -21 -12 7  o 185.909 13.255  42.611    5.9102  34.435    8.2364  51.291    8.4856  164.264 21.268  202.543 17.526  -38.27940      27.55832 
1 1 1 -21 -12 8  o 115.743 17.919  17.018    4.8454  0.0000    0.0000  17.018    4.8454  ?       ?       115.743 17.919  0.000000       17.91873 
1 1 1 -21 -12 9  o 70.009  19.497  6.3226    3.4169  5.1187    5.2659  7.1982    4.4907  68.151  24.765  74.902  22.796  -6.751045      33.65973 
1 1 1 -21 -12 10 o 101.941 16.859  13.215    4.0042  8.0584    6.3023  16.705    5.1853  80.486  27.255  114.033 19.537  -33.54713      33.53424 
1 1 1 -21 -12 11 o 151.920 19.718  29.414    7.0616  40.114    10.635  20.977    9.4438  174.705 26.007  123.247 31.594  51.45802       40.92112 
1 1 1 -21 -12 12 o 65.070  26.079  3.2448    6.2283  3.2448    6.2283  0.0000    0.0000  65.070  26.079  ?       ?       0.000000       26.07850 
1 1 1 -21 -12 13 o 67.843  22.284  5.7276    4.2188  2.0346    6.3986  8.5676    5.6112  62.399  25.886  81.143  25.615  -18.74365      36.41702 
1 1 1 -21 -12 14 o 145.167 14.939  26.376    5.1610  33.575    9.0658  22.924    6.2775  159.761 24.267  133.309 20.132  26.45280       31.53057 
1 1 1 -21 -12 15 o 105.341 22.788  14.747    5.6266  0.0000    0.0000  14.747    5.6266  ?       ?       105.341 22.788  0.000000       22.78789 
1 1 1 -21 -12 16 o 61.704  23.734  3.6722    4.9793  10.606    8.0614  -0.6051   6.3314  89.751  30.816  55.784  24.481  33.96696       39.35664 
1 1 1 -21 -12 17 o 41.111  19.191  -3.9577   4.6939  -0.1733   7.3418  -6.5740   6.1045  60.547  26.472  44.427  21.087  16.12005       33.84420 
1 1 1 -21 -12 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -12 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -12 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -11 1  o 165.402 14.917  33.914    5.8928  0.0000    0.0000  33.914    5.8928  ?       ?       165.402 14.917  0.000000       14.91714 
1 1 1 -21 -11 2  o 228.728 12.610  64.191    6.9362  63.400    14.052  64.446    7.9755  221.180 26.866  228.581 14.528  -7.401047      30.54208 
1 1 1 -21 -11 3  o 113.077 12.913  15.845    3.4620  29.215    6.2747  9.9936    4.1510  152.754 17.320  87.865  20.017  64.88911       26.47004 
1 1 1 -21 -11 4  o 101.352 28.815  13.647    7.3834  13.647    7.3834  0.0000    0.0000  101.352 28.815  ?       ?       0.000000       28.81525 
1 1 1 -21 -11 5  o 128.395 16.506  20.662    4.9983  20.109    8.3555  20.971    6.2374  122.655 28.725  128.006 20.904  -5.350471      35.52601 
1 1 1 -21 -11 6  o 51.421  19.887  2.2277    3.5096  -1.5233   4.9800  5.9289    4.9469  48.064  21.372  70.638  24.143  -22.57355      32.24421 
1 1 1 -21 -11 7  o 300.128 21.455  113.536   15.444  0.0000    0.0000  113.536   15.444  ?       ?       300.128 21.455  0.000000       21.45525 
1 1 1 -21 -11 8  o 207.584 14.357  53.195    7.1510  54.237    9.7086  51.961    10.573  207.668 19.596  202.177 22.016  5.490799       29.47396 
1 1 1 -21 -11 9  o 210.665 12.777  54.551    6.4677  56.661    12.270  53.739    7.6110  209.758 24.702  208.300 15.240  1.457611       29.02476 
1 1 1 -21 -11 10 o 138.455 17.010  24.088    5.5664  -5.5160   56.552  24.378    5.5936  136.848 64.726  139.305 16.983  -2.456970      66.91728 
1 1 1 -21 -11 11 o 292.527 23.390  109.377   16.381  109.377   16.381  0.0000    0.0000  292.527 23.390  ?       ?       0.000000       23.38998 
1 1 1 -21 -11 12 o 52.812  21.027  2.0193    4.0224  -0.0701   6.2813  3.4717    5.2371  57.252  24.763  62.462  24.255  -5.210114      34.66312 
1 1 1 -21 -11 13 o 169.379 17.331  36.082    6.9871  34.126    12.083  37.065    8.5641  156.984 32.934  169.989 21.337  -13.00479      39.24158 
1 1 1 -21 -11 14 o 175.124 17.866  38.715    7.4477  0.0000    0.0000  38.715    7.4477  ?       ?       175.124 17.866  0.000000       17.86559 
1 1 1 -21 -11 15 o 141.043 16.332  25.081    5.4585  19.397    7.8378  30.434    7.6064  119.250 27.748  153.524 21.078  -34.27423      34.84547 
1 1 1 -21 -11 16 o 134.419 16.797  22.899    5.3324  18.030    7.5633  27.712    7.5193  114.712 27.639  145.754 22.057  -31.04229      35.36141 
1 1 1 -21 -11 17 o 172.850 21.859  38.845    8.9180  38.845    8.9180  0.0000    0.0000  172.850 21.859  ?       ?       0.000000       21.85868 
1 1 1 -21 -11 18 o 71.007  25.831  5.8962    5.7312  52.200    71.358  5.5956    5.7497  148.701 71.005  70.046  25.809  78.65576       75.55038 
1 1 1 -21 -11 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -11 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -11 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -10 1  o 75.126  18.922  7.2714    3.4296  5.5408    5.7421  8.2312    4.2762  71.284  25.867  79.773  21.653  -8.488625      33.73358 
1 1 1 -21 -10 2  o 277.310 17.037  95.250    11.351  102.192   17.300  90.001    15.042  282.874 25.609  266.436 23.630  16.43832       34.84528 
1 1 1 -21 -10 3  o 103.330 20.130  13.708    4.8411  6.2421    8.0356  17.961    6.0654  79.399  30.247  118.062 22.092  -38.66245      37.45572 
1 1 1 -21 -10 4  o 210.069 17.233  54.823    8.6629  51.465    9.8634  66.152    18.118  202.316 20.475  221.966 34.966  -19.65044      40.51956 
1 1 1 -21 -10 5  f 91.430  16.138  10.580    3.4321  16.685    7.3517  8.8786    3.8810  112.247 27.378  82.929  19.681  29.31794       33.71781 
1 1 1 -21 -10 6  o 253.449 15.418  79.255    9.3895  0.0000    0.0000  79.255    9.3895  ?       ?       253.449 15.418  0.000000       15.41811 
1 1 1 -21 -10 7  o 163.064 20.410  33.617    7.8595  22.371    24.669  34.887    8.2916  133.714 52.435  165.876 21.188  -32.16245      56.55403 
1 1 1 -21 -10 8  o 130.038 19.191  21.430    5.8440  24.755    9.2975  19.258    7.5138  136.317 29.135  120.788 26.497  15.52848       39.38163 
1 1 1 -21 -10 9  o 251.574 18.785  79.057    11.327  89.636    19.996  74.059    13.745  259.668 32.615  240.943 23.946  18.72440       40.46143 
1 1 1 -21 -10 10 o 139.392 32.191  26.433    10.614  26.433    10.614  0.0000    0.0000  139.392 32.191  ?       ?       0.000000       32.19101 
1 1 1 -21 -10 11 o 185.695 16.875  43.022    7.4829  55.520    15.314  39.101    8.5765  203.266 32.284  175.558 20.628  27.70822       38.31131 
1 1 1 -21 -10 12 o 67.222  23.807  5.1618    4.8321  2.1548    11.003  5.8803    5.3785  78.069  33.250  71.196  25.126  6.873322       41.67619 
1 1 1 -21 -10 13 o 121.276 19.586  18.850    5.5392  0.0000    0.0000  18.850    5.5392  ?       ?       121.276 19.586  0.000000       19.58584 
1 1 1 -21 -10 14 o 104.124 18.726  13.947    4.5343  26.464    10.359  10.980    5.0430  138.465 31.677  91.118  22.943  47.34734       39.11290 
1 1 1 -21 -10 15 o 223.698 19.840  63.557    10.604  12.409    75.447  64.588    10.710  145.816 70.488  225.496 19.876  -79.67979      73.23711 
1 1 1 -21 -10 16 o 219.285 86.016  144.781   66.402  144.781   66.402  0.0000    0.0000  219.285 86.016  ?       ?       0.000000       86.01624 
1 1 1 -21 -10 17 o 146.328 23.552  28.226    8.0380  31.946    9.1551  15.710    16.791  154.872 25.363  109.942 43.215  44.92966       50.10823 
1 1 1 -21 -10 18 o 220.953 16.134  61.314    8.5469  65.209    11.831  57.061    12.361  224.162 22.150  207.493 25.191  16.66870       33.54427 
1 1 1 -21 -10 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -10 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -10 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -9  1  o 271.490 16.900  91.135    11.022  70.444    33.722  93.610    11.662  209.195 62.204  274.864 17.668  -65.66942      64.66444 
1 1 1 -21 -9  2  o 157.995 12.150  30.623    4.5991  38.642    7.5592  25.911    5.7950  176.031 18.042  144.104 16.983  31.92702       24.77778 
1 1 1 -21 -9  3  o 245.163 17.598  74.500    10.347  82.264    15.179  67.762    14.141  254.398 25.039  230.287 25.883  24.11147       36.01230 
1 1 1 -21 -9  4  o 80.506  18.046  8.3073    3.4205  11.487    5.9643  6.7490    4.1753  93.823  25.617  73.048  21.928  20.77573       33.72013 
1 1 1 -21 -9  5  o 216.395 15.083  57.709    7.8304  56.966    11.271  58.401    10.887  212.451 22.306  215.585 21.191  -3.134323      30.76760 
1 1 1 -21 -9  6  o 80.506  19.108  8.3411    3.6579  0.0000    0.0000  8.3411    3.6579  ?       ?       80.506  19.108  0.000000       19.10830 
1 1 1 -21 -9  7  o 433.337 17.573  232.215   18.347  259.098   26.689  208.129   25.262  452.749 24.508  404.505 26.006  48.24350       35.73438 
1 1 1 -21 -9  8  o 94.869  20.356  11.606    4.5227  -2.4182   10.862  14.548    4.9745  70.970  31.560  106.557 20.073  -35.58641      37.40297 
1 1 1 -21 -9  9  o 213.317 25.327  58.368    12.789  58.368    12.789  0.0000    0.0000  213.317 25.327  ?       ?       0.000000       25.32738 
1 1 1 -21 -9  10 o 150.891 13.827  28.136    4.9810  36.768    13.246  26.714    5.3755  164.223 34.508  146.582 15.421  17.64189       37.79728 
1 1 1 -21 -9  11 o 81.675  24.288  8.6132    5.1409  3.3402    11.153  10.036    5.7930  81.069  33.945  87.723  25.704  -6.653969      42.57831 
1 1 1 -21 -9  12 o 238.200 19.932  71.377    11.358  0.0000    0.0000  71.377    11.358  ?       ?       238.200 19.932  0.000000       19.93246 
1 1 1 -21 -9  13 o 152.184 15.273  28.846    5.5357  11.212    13.238  32.583    6.0942  100.173 38.654  161.656 15.817  -61.48301      41.76488 
1 1 1 -21 -9  14 o 106.949 23.862  15.118    6.0045  12.927    13.539  15.655    6.6993  103.615 39.311  108.211 25.974  -4.596375      47.11725 
1 1 1 -21 -9  15 f 129.538 22.717  21.915    6.8455  16.250    10.995  25.502    8.7477  108.689 35.988  137.905 27.241  -29.21640      45.13541 
1 1 1 -21 -9  16 o 148.674 24.970  29.235    8.6451  29.099    11.499  29.411    13.112  143.532 33.754  142.042 37.637  1.490829       50.55561 
1 1 1 -21 -9  17 o 99.510  22.690  13.168    5.3297  18.754    10.545  11.251    6.1768  114.603 34.943  91.330  26.479  23.27290       43.84233 
1 1 1 -21 -9  18 o 215.118 14.487  57.648    7.4799  76.481    15.093  51.516    8.6119  239.753 26.518  201.675 17.872  38.07829       31.97834 
1 1 1 -21 -9  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -9  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -9  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -8  1  o 356.596 17.278  156.897   14.830  161.628   17.115  142.638   29.712  360.769 19.725  326.473 38.432  34.29697       43.19790 
1 1 1 -21 -8  2  o 307.242 20.488  117.587   15.110  117.587   15.110  0.0000    0.0000  307.242 20.488  ?       ?       0.000000       20.48793 
1 1 1 -21 -8  3  o 334.422 19.874  138.969   15.973  138.769   24.445  139.117   21.102  327.426 31.304  330.896 26.639  -3.470032      41.10505 
1 1 1 -21 -8  4  o 229.699 12.295  64.506    6.7936  60.851    13.479  65.751    7.8657  218.319 26.089  231.442 14.145  -13.12270      29.67679 
1 1 1 -21 -8  5  o 294.460 20.711  108.152   14.629  0.0000    0.0000  108.152   14.629  ?       ?       294.460 20.711  0.000000       20.71096 
1 1 1 -21 -8  6  o 209.257 17.045  54.235    8.5365  53.994    15.007  54.350    10.379  202.763 31.693  208.156 20.938  -5.392929      37.98508 
1 1 1 -21 -8  7  o 55.740  19.279  3.5102    3.1572  4.3512    7.8979  3.3502    3.4444  74.399  29.515  55.995  20.071  18.40372       35.69292 
1 1 1 -21 -8  8  o 93.125  34.002  9.8610    9.9439  9.8610    9.9439  0.0000    0.0000  93.125  34.002  ?       ?       0.000000       34.00227 
1 1 1 -21 -8  9  o 104.352 22.131  14.096    5.4023  3.6322    35.849  14.339    5.4647  127.282 56.920  105.248 22.206  22.03384       61.09830 
1 1 1 -21 -8  10 o 302.270 16.387  112.893   11.914  122.226   21.872  108.955   14.206  306.596 29.929  295.256 20.048  11.33960       36.02353 
1 1 1 -21 -8  11 o 107.971 19.907  14.943    4.9981  0.0000    0.0000  14.943    4.9981  ?       ?       107.971 19.907  0.000000       19.90736 
1 1 1 -21 -8  12 o 318.028 17.871  125.794   13.666  128.762   25.242  124.563   16.255  310.025 34.297  314.384 21.547  -4.359039      40.50401 
1 1 1 -21 -8  13 f 295.561 16.370  108.327   11.635  119.652   22.055  103.960   13.696  300.952 30.788  287.745 19.837  13.20755       36.62540 
1 1 1 -21 -8  14 o 215.856 18.846  58.586    9.7229  58.021    13.066  59.289    14.555  210.989 26.214  211.444 29.299  -0.4548645     39.31427 
1 1 1 -21 -8  15 o 234.737 18.664  69.330    10.490  66.504    14.234  72.689    15.520  225.228 26.695  234.722 27.935  -9.493271      38.63960 
1 1 1 -21 -8  16 o 145.026 15.957  26.407    5.4948  28.084    13.592  26.079    6.0076  138.425 39.008  143.482 17.719  -5.057602      42.84394 
1 1 1 -21 -8  17 o 199.732 19.403  50.759    9.2386  58.981    17.950  47.796    10.775  201.959 38.214  191.325 23.844  10.63428       45.04299 
1 1 1 -21 -8  18 o 257.294 19.280  84.138    11.889  0.0000    0.0000  84.138    11.889  ?       ?       257.294 19.280  0.000000       19.27992 
1 1 1 -21 -8  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -8  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -8  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -7  1  f 326.445 30.056  136.809   23.422  136.809   23.422  0.0000    0.0000  326.445 30.056  ?       ?       0.000000       30.05566 
1 1 1 -21 -7  2  o 288.918 11.787  101.795   8.2044  96.285    12.544  105.914   10.846  278.818 18.744  293.691 15.350  -14.87244      24.22731 
1 1 1 -21 -7  3  o 309.207 14.841  117.244   11.046  115.266   13.999  120.508   17.982  305.022 19.106  309.520 24.257  -4.498138      30.87822 
1 1 1 -21 -7  4  o 427.254 32.648  236.078   33.421  0.0000    0.0000  236.078   33.421  ?       ?       427.254 32.648  0.000000       32.64758 
1 1 1 -21 -7  5  o 302.556 13.859  112.065   10.097  116.708   18.896  110.210   11.945  303.539 26.037  299.129 16.605  4.410522       30.88160 
1 1 1 -21 -7  6  f 103.011 18.780  13.480    4.4984  13.917    7.8358  13.266    5.4940  103.128 29.802  101.219 23.006  1.909058       37.64846 
1 1 1 -21 -7  7  o 92.709  33.703  9.7190    9.7542  9.7190    9.7542  0.0000    0.0000  92.709  33.703  ?       ?       0.000000       33.70274 
1 1 1 -21 -7  8  o 181.183 12.612  40.242    5.4821  36.990    9.3915  41.922    6.7519  170.491 23.436  184.290 15.314  -13.79811      27.99580 
1 1 1 -21 -7  9  o 131.753 18.059  21.803    5.5932  14.998    10.824  24.283    6.5331  107.809 35.707  138.557 20.118  -30.74749      40.98418 
1 1 1 -21 -7  10 o 188.452 16.931  44.105    7.6208  0.0000    0.0000  44.105    7.6208  ?       ?       188.452 16.931  0.000000       16.93058 
1 1 1 -21 -7  11 o 219.218 14.793  59.250    7.7834  63.884    12.266  56.126    10.071  224.474 22.956  211.528 19.956  12.94580       30.41764 
1 1 1 -21 -7  12 o 255.383 18.917  81.450    11.581  67.488    19.188  89.449    14.524  222.188 37.077  265.699 22.864  -43.51167      43.56010 
1 1 1 -21 -7  13 o 207.805 15.414  53.484    7.6778  47.109    32.480  53.861    7.9017  169.061 61.494  208.399 15.824  -39.33795      63.49728 
1 1 1 -21 -7  14 o 142.737 29.860  27.454    9.9587  27.454    9.9587  0.0000    0.0000  142.737 29.860  ?       ?       0.000000       29.86031 
1 1 1 -21 -7  15 o 97.251  20.690  12.321    4.7084  7.0715    11.258  13.433    5.1835  87.756  35.098  101.302 21.839  -13.54598      41.33768 
1 1 1 -21 -7  16 o 206.666 18.459  53.863    9.1131  77.029    15.903  42.536    11.120  241.373 27.797  179.462 26.459  61.91072       38.37603 
1 1 1 -21 -7  17 o 224.525 15.878  62.956    8.5511  0.0000    0.0000  62.956    8.5511  ?       ?       224.525 15.878  0.000000       15.87766 
1 1 1 -21 -7  18 o 250.125 16.765  78.507    10.065  84.734    16.432  74.768    12.734  252.184 27.430  240.702 22.162  11.48239       35.26420 
1 1 1 -21 -7  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -7  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -7  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -6  1  o 269.627 13.443  88.902    8.7229  81.563    13.244  94.523    11.592  255.593 21.668  276.846 17.432  -21.25264      27.80947 
1 1 1 -21 -6  2  o 146.027 13.343  26.218    4.6522  16.576    7.7909  31.562    5.7997  112.400 28.634  159.928 15.204  -47.52809      32.42042 
1 1 1 -21 -6  3  o 228.196 14.275  63.851    7.8252  0.0000    0.0000  63.851    7.8252  ?       ?       228.196 14.275  0.000000       14.27539 
1 1 1 -21 -6  4  o 176.478 13.407  38.207    5.6693  34.943    7.4497  42.700    8.7389  167.423 18.753  184.933 19.885  -17.51013      27.33286 
1 1 1 -21 -6  5  o 68.530  19.311  5.9563    3.3311  6.4405    9.1585  5.8825    3.5760  83.419  32.161  68.403  20.236  15.01574       37.99776 
1 1 1 -21 -6  6  o 179.092 22.372  40.460    9.4625  40.460    9.4625  0.0000    0.0000  179.092 22.372  ?       ?       0.000000       22.37170 
1 1 1 -21 -6  7  o 239.931 22.123  72.176    12.670  75.053    16.529  68.077    19.731  241.633 28.907  225.421 37.578  16.21159       47.40974 
1 1 1 -21 -6  8  o 283.830 12.679  98.452    8.6659  109.274   14.065  91.829    11.002  296.520 19.760  272.835 16.785  23.68527       25.92636 
1 1 1 -21 -6  9  o 184.401 22.008  42.925    9.6047  0.0000    0.0000  42.925    9.6047  ?       ?       184.401 22.008  0.000000       22.00844 
1 1 1 -21 -6  10 o 118.199 17.772  17.597    4.9145  39.474    22.802  16.531    5.0328  163.708 51.630  114.183 18.919  49.52548       54.98727 
1 1 1 -21 -6  11 o 235.688 16.890  68.815    9.5466  86.719    15.412  57.668    12.161  261.093 24.745  212.813 24.092  48.28018       34.53614 
1 1 1 -21 -6  12 o 51.558  20.985  1.4559    4.1028  -4.8453   8.7884  3.2120    4.6394  59.675  27.280  59.799  22.933  -0.1246071     35.63858 
1 1 1 -21 -6  13 f 114.178 30.948  17.599    8.7423  17.599    8.7423  0.0000    0.0000  114.178 30.948  ?       ?       0.000000       30.94757 
1 1 1 -21 -6  14 o 232.275 18.233  67.476    10.142  66.135    16.894  68.231    12.682  221.950 32.490  231.236 23.023  -9.286270      39.82016 
1 1 1 -21 -6  15 o 146.615 15.421  26.828    5.3768  18.991    9.4379  30.594    6.5423  117.453 32.287  155.898 17.695  -38.44599      36.81799 
1 1 1 -21 -6  16 o 98.184  29.025  13.001    7.3594  0.0000    0.0000  13.001    7.3594  ?       ?       98.184  29.025  0.000000       29.02505 
1 1 1 -21 -6  17 o 464.633 17.936  270.725   20.081  284.467   31.278  261.088   26.193  464.002 28.052  449.417 24.231  14.58426       37.06808 
1 1 1 -21 -6  18 o 57.686  23.147  2.4493    4.9130  10.157    10.681  0.3810    5.5331  92.227  34.933  54.666  23.438  37.56059       42.06775 
1 1 1 -21 -6  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -6  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -6  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -5  1  o 81.435  16.599  8.4131    3.1526  3.3555    5.4240  10.993    3.8742  63.632  24.691  93.111  17.885  -29.47910      30.48803 
1 1 1 -21 -5  2  o 210.005 17.486  54.496    8.7849  0.0000    0.0000  54.496    8.7849  ?       ?       210.005 17.486  0.000000       17.48576 
1 1 1 -21 -5  3  o 173.812 15.397  37.228    6.3942  28.379    15.941  38.925    6.9804  144.234 42.738  177.501 16.477  -33.26720      45.80445 
1 1 1 -21 -5  4  o 176.777 12.731  38.260    5.3971  38.291    9.0245  38.243    6.7341  174.499 21.903  176.022 16.022  -1.523102      27.13730 
1 1 1 -21 -5  5  o 408.165 25.415  209.305   24.919  229.717   32.018  177.942   39.687  423.270 31.560  360.052 46.760  63.21860       56.41404 
1 1 1 -21 -5  6  o 70.838  24.651  5.7119    5.1653  6.0082    7.5216  5.4475    7.1058  78.031  29.368  75.291  28.499  2.739624       40.92272 
1 1 1 -21 -5  7  o 252.088 15.220  78.061    9.2198  76.924    12.346  79.494    13.863  248.402 20.777  251.627 23.077  -3.225327      31.05207 
1 1 1 -21 -5  8  o 209.756 14.166  54.015    7.1318  49.453    17.502  54.923    7.8096  190.564 39.346  211.196 15.423  -20.63120      42.26106 
1 1 1 -21 -5  9  o 162.485 21.196  33.306    8.1167  21.766    20.143  35.543    8.8686  131.207 48.314  167.495 22.500  -36.28804      53.29633 
1 1 1 -21 -5  10 o 279.597 13.885  95.842    9.3434  104.525   17.372  92.308    11.083  287.033 25.328  273.378 16.875  13.65451       30.43471 
1 1 1 -21 -5  11 o 269.135 15.383  89.217    9.9538  94.906    13.368  82.140    14.911  275.641 20.230  254.286 24.596  21.35474       31.84648 
1 1 1 -21 -5  12 f 182.852 24.752  42.918    10.647  42.918    10.647  0.0000    0.0000  182.852 24.752  ?       ?       0.000000       24.75239 
1 1 1 -21 -5  13 o 162.168 18.371  33.011    7.0659  34.385    12.553  32.373    8.5488  158.982 33.750  158.919 22.945  0.6283569E-01  40.81132 
1 1 1 -21 -5  14 o 151.198 14.400  28.346    5.1929  25.788    8.9906  29.626    6.3613  139.402 27.690  153.680 17.454  -14.27711      32.73227 
1 1 1 -21 -5  15 o 197.410 20.368  49.387    9.5678  0.0000    0.0000  49.387    9.5678  ?       ?       197.410 20.368  0.000000       20.36753 
1 1 1 -21 -5  16 o 392.878 16.897  192.279   15.989  175.901   28.430  199.856   19.337  360.457 33.036  397.940 20.193  -37.48312      38.71926 
1 1 1 -21 -5  17 o 77.557  24.942  7.7203    5.3004  7.5759    10.801  7.7661    6.0832  87.163  34.536  78.756  26.776  8.406097       43.70039 
1 1 1 -21 -5  18 o 189.175 15.698  44.779    7.1052  46.198    11.979  44.009    8.8253  185.741 27.547  185.522 20.021  0.2192230      34.05353 
1 1 1 -21 -5  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -5  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -5  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -4  1  o 244.703 22.940  74.887    13.394  0.0000    0.0000  74.887    13.394  ?       ?       244.703 22.940  0.000000       22.93988 
1 1 1 -21 -4  2  o 350.212 16.961  150.646   14.297  140.800   35.472  152.555   15.623  320.898 47.195  351.876 18.455  -30.97821      50.67502 
1 1 1 -21 -4  3  o 273.339 15.232  91.580    10.012  88.495    15.827  93.639    12.927  265.300 25.005  275.051 19.595  -9.750763      31.76855 
1 1 1 -21 -4  4  o 118.492 17.824  17.603    4.9411  19.758    8.9649  16.662    5.9217  122.563 30.437  114.124 22.293  8.438774       37.72714 
1 1 1 -21 -4  5  o 143.992 24.183  26.471    8.1092  26.471    8.1092  0.0000    0.0000  143.992 24.183  ?       ?       0.000000       24.18347 
1 1 1 -21 -4  6  o 83.594  21.923  8.9803    4.4782  10.104    9.4981  8.6590    5.0781  93.705  33.358  82.457  24.039  11.24815       41.11740 
1 1 1 -21 -4  7  o 406.607 17.254  203.423   16.899  211.300   23.094  194.343   24.795  411.216 23.358  392.528 26.316  18.68741       35.18721 
1 1 1 -21 -4  8  o 387.860 23.933  188.587   22.301  0.0000    0.0000  188.587   22.301  ?       ?       387.860 23.933  0.000000       23.93272 
1 1 1 -21 -4  9  o 58.620  22.649  2.9034    4.5493  -0.1876   7.9288  4.4204    5.5546  64.564  27.873  67.338  25.260  -2.773842      37.61652 
1 1 1 -21 -4  10 o 303.587 15.592  113.354   11.390  116.433   18.710  111.541   14.356  302.903 25.832  299.376 19.977  3.526367       32.65514 
1 1 1 -21 -4  11 o 534.701 34.096  374.870   43.785  374.870   43.785  0.0000    0.0000  534.701 34.096  ?       ?       0.000000       34.09557 
1 1 1 -21 -4  12 o 541.286 22.509  367.872   29.350  376.204   46.675  362.424   37.746  530.893 36.641  529.854 29.626  1.039612       47.11987 
1 1 1 -21 -4  13 o 188.552 15.988  44.104    7.2095  42.902    10.414  45.210    9.9911  182.858 24.181  188.553 22.384  -5.695145      32.95118 
1 1 1 -21 -4  14 o 533.457 27.080  366.510   34.762  0.0000    0.0000  366.510   34.762  ?       ?       533.457 27.080  0.000000       27.08012 
1 1 1 -21 -4  15 o 352.724 16.172  154.259   13.735  147.190   26.892  156.754   15.975  329.874 34.266  353.965 18.761  -24.09064      39.06607 
1 1 1 -21 -4  16 o 214.771 18.029  57.940    9.2619  60.945    15.016  56.095    11.767  213.370 29.976  208.341 23.821  5.029175       38.28870 
1 1 1 -21 -4  17 o 66.293  23.412  5.1114    4.6702  19.988    9.2353  0.0000    5.4134  119.862 31.506  53.356  23.033  66.50549       39.02776 
1 1 1 -21 -4  18 o 269.310 18.476  91.562    11.940  88.989    15.984  94.811    17.959  260.211 25.782  266.442 28.354  -6.230255      38.32361 
1 1 1 -21 -4  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -4  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -4  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -3  1  o 182.777 10.938  40.713    4.8046  40.049    6.4480  41.542    7.2042  180.537 14.927  183.556 16.430  -3.019821      22.19848 
1 1 1 -21 -3  2  o 314.066 19.399  121.780   14.637  115.882   21.982  126.478   19.618  301.398 30.635  317.410 25.824  -16.01175      40.06738 
1 1 1 -21 -3  3  o 152.650 13.095  28.579    4.7795  33.180    9.9717  27.207    5.4458  160.995 26.582  148.456 15.419  12.53940       30.73012 
1 1 1 -21 -3  4  o 124.778 30.814  20.469    9.2266  20.469    9.2266  0.0000    0.0000  124.778 30.814  ?       ?       0.000000       30.81386 
1 1 1 -21 -3  5  o 66.855  23.059  5.0916    4.5155  0.4216    8.4226  6.9752    5.3491  67.932  29.017  76.132  25.097  -8.200134      38.36446 
1 1 1 -21 -3  6  o 456.158 21.519  258.179   23.631  270.019   39.169  251.404   29.631  455.782 35.886  446.219 27.642  9.563110       45.29729 
1 1 1 -21 -3  7  f 125.280 24.436  20.208    7.1252  0.0000    0.0000  20.208    7.1252  ?       ?       125.280 24.436  0.000000       24.43588 
1 1 1 -21 -3  8  o 353.445 15.371  153.210   13.085  149.309   18.181  157.402   18.846  346.136 21.868  355.319 22.079  -9.182526      31.07543 
1 1 1 -21 -3  9  o 34.237  16.730  -8.4723   4.5714  -8.2277   8.0883  -8.5870   5.5414  52.447  24.706  39.587  19.128  12.85984       31.24596 
1 1 1 -21 -3  10 o 220.927 21.196  61.170    11.167  61.170    11.167  0.0000    0.0000  220.927 21.196  ?       ?       0.000000       21.19604 
1 1 1 -21 -3  11 o 356.422 18.893  157.611   16.199  162.750   21.235  150.456   25.054  358.837 24.662  340.737 30.788  18.09946       39.44731 
1 1 1 -21 -3  12 o 378.636 19.900  178.668   18.127  124.820   26.358  226.992   24.970  305.097 36.508  423.531 24.525  -118.4335      43.98090 
1 1 1 -21 -3  13 o 207.026 16.609  53.209    8.2318  0.0000    0.0000  53.209    8.2318  ?       ?       207.026 16.609  0.000000       16.60904 
1 1 1 -21 -3  14 o 251.352 16.364  78.365    9.8764  104.626   17.618  66.332    11.926  285.160 25.873  228.745 21.862  56.41518       33.87270 
1 1 1 -21 -3  15 o 373.682 17.300  173.740   15.565  211.452   25.074  150.100   19.853  405.151 25.769  342.444 24.168  62.70746       35.32889 
1 1 1 -21 -3  16 o 192.953 15.147  46.286    6.9994  50.212    11.331  43.865    8.9005  196.685 24.385  185.746 20.172  10.93892       31.64645 
1 1 1 -21 -3  17 o 93.729  32.237  11.432    8.8229  11.432    8.8229  0.0000    0.0000  93.729  32.237  ?       ?       0.000000       32.23676 
1 1 1 -21 -3  18 o 168.505 14.303  35.359    5.7638  70.859    13.811  27.871    6.3425  232.589 24.986  148.059 18.121  84.52954       30.86549 
1 1 1 -21 -3  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -3  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -3  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -2  1  o 121.231 17.649  18.368    5.0141  18.858    8.3376  18.091    6.2757  120.237 29.050  119.090 22.655  1.147202       36.83976 
1 1 1 -21 -2  2  o 150.714 19.167  28.336    6.8167  30.060    7.9039  23.330    13.467  154.605 21.778  132.559 39.283  22.04689       44.91647 
1 1 1 -21 -2  3  o 238.655 22.790  71.124    12.972  71.124    12.972  0.0000    0.0000  238.655 22.790  ?       ?       0.000000       22.79017 
1 1 1 -21 -2  4  o 87.332  23.842  9.7827    5.1668  1.9305    9.5588  13.024    6.1412  75.027  31.421  100.327 25.349  -25.29961      40.37120 
1 1 1 -21 -2  5  o 378.002 14.413  174.617   13.129  186.319   19.254  164.447   17.949  388.026 20.627  364.543 20.476  23.48251       29.06475 
1 1 1 -21 -2  6  o 398.562 24.609  198.776   23.564  0.0000    0.0000  198.776   23.564  ?       ?       398.562 24.609  0.000000       24.60890 
1 1 1 -21 -2  7  o 174.922 16.552  37.827    6.9068  44.471    11.187  33.735    8.7800  187.017 25.436  163.320 22.896  23.69624       34.22290 
1 1 1 -21 -2  8  o 87.804  22.045  9.9386    4.6657  15.080    8.5551  7.7621    5.5664  107.374 31.172  79.393  25.563  27.98051       40.31353 
1 1 1 -21 -2  9  o 223.469 20.392  62.307    10.880  63.205    15.071  61.329    15.724  221.603 28.855  217.315 30.835  4.287949       42.23077 
1 1 1 -21 -2  10 o 153.422 21.027  29.728    7.5836  35.068    9.6345  21.029    12.295  165.508 24.881  124.962 37.656  40.54548       45.13320 
1 1 1 -21 -2  11 o 111.146 19.325  15.708    4.9973  8.9207    9.0782  18.658    5.9859  89.138  32.498  120.798 21.304  -31.65905      38.85787 
1 1 1 -21 -2  12 f 385.612 20.790  185.819   19.283  195.271   27.625  176.836   26.929  388.615 29.669  369.040 30.498  19.57523       42.54823 
1 1 1 -21 -2  13 o 184.107 15.867  42.039    6.9840  35.465    18.481  43.135    7.5433  155.821 45.978  186.154 16.971  -30.33266      49.01005 
1 1 1 -21 -2  14 o 298.934 16.878  110.907   12.131  99.637    21.523  116.155   14.686  272.770 33.377  304.220 20.109  -31.45044      38.96679 
1 1 1 -21 -2  15 o 246.298 15.683  75.244    9.2771  60.974    14.082  86.187    12.332  215.553 27.699  261.714 19.661  -46.16158      33.96714 
1 1 1 -21 -2  16 o 100.336 31.970  13.547    8.7230  13.547    8.7230  0.0000    0.0000  100.336 31.970  ?       ?       0.000000       31.96963 
1 1 1 -21 -2  17 o 305.553 15.182  115.912   11.165  126.948   19.936  110.870   13.476  310.959 26.817  296.558 18.921  14.40039       32.82036 
1 1 1 -21 -2  18 o 236.506 18.369  70.664    10.406  64.913    16.148  74.749    13.609  217.532 31.677  239.746 23.828  -22.21390      39.63868 
1 1 1 -21 -2  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -2  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -1  1  o 340.367 15.507  141.726   12.709  135.980   18.334  147.041   17.633  330.713 23.109  344.703 21.293  -13.99008      31.42295 
1 1 1 -21 -1  2  o 238.446 18.778  70.204    10.722  70.204    10.722  0.0000    0.0000  238.446 18.778  ?       ?       0.000000       18.77766 
1 1 1 -21 -1  3  o 340.460 15.912  141.956   13.043  145.034   18.983  139.204   17.952  341.433 23.166  334.821 22.336  6.612488       32.17999 
1 1 1 -21 -1  4  o 49.388  22.034  -1.9782   5.3385  -2.3041   8.1965  -1.7380   7.0355  62.041  27.513  58.100  25.640  3.940727       37.60799 
1 1 1 -21 -1  5  o 358.981 20.313  159.378   17.533  0.0000    0.0000  159.378   17.533  ?       ?       358.981 20.313  0.000000       20.31296 
1 1 1 -21 -1  6  o 245.047 14.288  73.526    8.4159  70.983    13.274  75.236    10.883  237.946 23.410  246.754 18.401  -8.807892      29.77592 
1 1 1 -21 -1  7  o 162.276 17.063  32.645    6.5850  30.467    10.511  34.053    8.4487  152.878 29.547  164.453 21.818  -11.57553      36.72919 
1 1 1 -21 -1  8  o 370.157 16.379  168.317   14.601  184.803   18.803  143.282   23.172  386.153 20.240  335.320 28.905  50.83331       35.28681 
1 1 1 -21 -1  9  o 474.574 30.708  288.727   34.995  288.938   43.029  288.315   60.141  467.107 38.498  443.942 57.460  23.16565       69.16416 
1 1 1 -21 -1  10 o 342.586 15.651  144.238   12.911  131.877   17.347  159.588   19.331  324.594 22.271  357.050 22.540  -32.45670      31.68681 
1 1 1 -21 -1  11 o 135.591 19.457  23.204    6.1869  30.859    14.690  21.554    6.8215  149.012 39.999  129.628 22.619  19.38403       45.95188 
1 1 1 -21 -1  12 o 78.169  25.791  7.5105    5.6486  0.0000    0.0000  7.5105    5.6486  ?       ?       78.169  25.791  0.000000       25.79105 
1 1 1 -21 -1  13 o 155.796 17.811  30.415    6.5789  30.997    11.505  30.133    8.0194  151.451 32.443  153.517 22.288  -2.066864      39.36138 
1 1 1 -21 -1  14 o 107.066 20.946  14.822    5.2203  16.771    9.4710  13.972    6.2565  111.185 32.942  102.735 25.376  8.449898       41.58264 
1 1 1 -21 -1  15 o 161.917 27.875  34.785    10.503  34.785    10.503  0.0000    0.0000  161.917 27.875  ?       ?       0.000000       27.87461 
1 1 1 -21 -1  16 o 99.583  21.822  13.016    5.1011  21.600    11.492  10.910    5.6926  123.418 36.214  90.583  25.143  32.83423       44.08696 
1 1 1 -21 -1  17 o 143.582 16.774  25.995    5.7051  10.894    11.652  30.756    6.5430  95.891  36.448  155.973 17.688  -60.08257      40.51329 
1 1 1 -21 -1  18 o 86.246  24.475  9.9268    5.3316  0.0000    0.0000  9.9268    5.3316  ?       ?       86.246  24.475  0.000000       24.47481 
1 1 1 -21 -1  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 -1  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 0   1  o 133.232 27.327  22.917    8.4947  22.917    8.4947  0.0000    0.0000  133.232 27.327  ?       ?       0.000000       27.32705 
1 1 1 -21 0   2  o 521.400 19.759  334.706   24.828  368.176   32.980  290.928   37.718  543.596 25.199  477.831 32.897  65.76413       41.43874 
1 1 1 -21 0   3  o 65.752  24.663  4.1089    5.2951  0.6190    8.0002  6.8296    7.0637  66.879  28.414  79.593  28.716  -12.71358      40.39703 
1 1 1 -21 0   4  o 461.364 36.071  275.003   39.859  0.0000    0.0000  275.003   39.859  ?       ?       461.364 36.071  0.000000       36.07148 
1 1 1 -21 0   5  o 94.112  24.718  11.428    5.6872  7.1353    8.2789  15.265    7.8261  83.338  30.922  108.216 29.260  -24.87804      42.57118 
1 1 1 -21 0   6  o 426.775 16.146  223.261   16.606  237.825   23.722  209.266   23.254  437.372 22.541  409.622 23.614  27.75079       32.64579 
1 1 1 -21 0   7  o 285.682 18.935  100.919   12.986  101.945   18.740  99.971    18.012  283.351 27.750  280.997 26.878  2.354034       38.63287 
1 1 1 -21 0   8  o 552.269 29.588  388.089   39.306  388.089   39.306  0.0000    0.0000  552.269 29.588  ?       ?       0.000000       29.58829 
1 1 1 -21 0   9  o 169.640 14.617  35.449    5.9279  33.160    9.0083  37.197    7.8726  161.369 23.840  172.580 19.221  -11.21031      30.62313 
1 1 1 -21 0   10 o 205.818 16.380  52.353    8.0719  37.026    12.894  62.231    10.351  166.712 33.204  223.515 19.373  -56.80351      38.44278 
1 1 1 -21 0   11 o 299.261 26.326  114.161   18.827  0.0000    0.0000  114.161   18.827  ?       ?       299.261 26.326  0.000000       26.32633 
1 1 1 -21 0   12 o 67.191  23.760  5.0761    4.8117  18.361    8.7015  -0.7754   5.7750  117.080 30.488  53.828  23.507  63.25193       38.49861 
1 1 1 -21 0   13 o 52.533  22.439  0.2146    5.0370  -7.1925   10.506  2.4255    5.7397  62.949  29.154  61.563  24.907  1.385998       38.34498 
1 1 1 -21 0   14 o 92.991  33.510  10.402    9.6160  10.402    9.6160  0.0000    0.0000  92.991  33.510  ?       ?       0.000000       33.51012 
1 1 1 -21 0   15 o 437.765 16.457  237.886   17.362  233.260   22.871  244.178   26.672  428.709 22.173  435.263 25.493  -6.554321      33.78693 
1 1 1 -21 0   16 o 244.045 15.351  73.987    8.9985  74.968    15.441  73.482    11.073  238.639 27.291  241.325 19.163  -2.685928      33.34721 
1 1 1 -21 0   17 o 134.623 24.601  23.983    7.7011  0.0000    0.0000  23.983    7.7011  ?       ?       134.623 24.601  0.000000       24.60109 
1 1 1 -21 0   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 0   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 0   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 1   1  o 95.441  23.545  11.714    5.3910  11.390    8.3808  11.944    7.0412  96.170  31.398  96.679  28.340  -0.5087967     42.29684 
1 1 1 -21 1   2  o 167.560 15.175  34.532    6.0722  38.567    7.9165  28.765    9.4640  176.301 18.894  149.671 27.192  26.62965       33.11192 
1 1 1 -21 1   3  o 181.237 19.619  40.835    8.4474  0.0000    0.0000  40.835    8.4474  ?       ?       181.237 19.619  0.000000       19.61864 
1 1 1 -21 1   4  o 302.717 17.629  112.708   12.828  109.953   16.822  116.537   19.829  296.787 23.674  303.974 27.311  -7.186615      36.14376 
1 1 1 -21 1   5  o 383.120 17.163  180.249   15.834  188.787   22.446  171.792   22.339  388.978 24.020  370.424 25.129  18.55420       34.76204 
1 1 1 -21 1   6  o 342.349 14.107  143.240   11.635  152.071   16.652  134.819   16.262  350.720 19.747  329.850 20.523  20.86948       28.48004 
1 1 1 -21 1   7  o 261.607 22.634  85.581    14.155  85.581    14.155  0.0000    0.0000  261.607 22.634  ?       ?       0.000000       22.63371 
1 1 1 -21 1   8  o 282.259 17.541  98.287    11.894  99.953    19.012  97.216    15.247  279.814 28.542  278.635 22.866  1.178253       36.57220 
1 1 1 -21 1   9  o 316.706 14.666  122.969   11.183  97.936    15.506  150.105   16.144  279.271 23.208  348.079 19.287  -68.80762      30.17582 
1 1 1 -21 1   10 o 109.632 29.414  15.886    7.9462  0.0000    0.0000  15.886    7.9462  ?       ?       109.632 29.414  0.000000       29.41419 
1 1 1 -21 1   11 o 105.717 20.814  14.358    5.1231  20.158    8.9229  11.506    6.2573  122.903 30.274  93.883  26.471  29.02003       40.21464 
1 1 1 -21 1   12 o 164.395 18.149  33.833    7.0834  38.047    11.628  31.347    8.9318  169.921 29.410  155.905 24.540  14.01665       38.30378 
1 1 1 -21 1   13 o 116.044 31.759  18.248    9.1549  18.248    9.1549  0.0000    0.0000  116.044 31.759  ?       ?       0.000000       31.75917 
1 1 1 -21 1   14 o 228.306 12.825  64.077    7.0404  89.654    12.304  51.625    8.5848  267.353 19.190  203.160 17.679  64.19359       26.09203 
1 1 1 -21 1   15 o 174.536 18.665  38.459    7.7428  49.120    13.287  32.977    9.5278  191.664 29.673  158.366 25.808  33.29776       39.32584 
1 1 1 -21 1   16 o 99.248  27.974  13.306    6.9894  0.0000    0.0000  13.306    6.9894  ?       ?       99.248  27.974  0.000000       27.97449 
1 1 1 -21 1   17 o 141.081 16.712  25.122    5.5819  36.665    10.349  20.386    6.6287  165.874 26.753  124.536 22.890  41.33791       35.20937 
1 1 1 -21 1   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 1   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 2   1  o 238.597 16.657  69.937    9.5348  74.157    14.908  67.016    12.403  242.856 25.823  231.899 22.434  10.95667       34.20643 
1 1 1 -21 2   2  o 64.138  26.782  1.3087    6.9144  -1.4081   14.233  2.1480    7.9107  84.220  36.839  69.879  28.866  14.34153       46.80149 
1 1 1 -21 2   3  o 244.866 14.854  73.423    8.7400  62.644    13.995  80.314    11.190  222.566 26.570  255.230 18.282  -32.66302      32.25233 
1 1 1 -21 2   4  o 343.606 15.597  144.568   12.905  155.980   20.076  136.531   16.847  353.749 23.642  331.934 21.132  21.81519       31.71019 
1 1 1 -21 2   5  o 376.388 21.471  175.692   19.430  193.554   27.456  157.773   27.499  390.717 29.321  350.391 32.893  40.32626       44.06386 
1 1 1 -21 2   6  o 61.947  26.107  0.8774    6.6644  0.8774    6.6644  0.0000    0.0000  61.947  26.107  ?       ?       0.000000       26.10701 
1 1 1 -21 2   7  o 58.722  23.708  2.0637    5.1884  8.8985    7.1958  -5.3378   7.4881  86.107  29.123  53.859  24.826  32.24827       38.26909 
1 1 1 -21 2   8  o 140.450 19.701  24.807    6.4968  29.424    9.4311  20.639    8.9626  150.873 26.878  125.026 30.064  25.84653       40.32666 
1 1 1 -21 2   9  o 271.727 23.035  92.763    14.969  0.0000    0.0000  92.763    14.969  ?       ?       271.727 23.035  0.000000       23.03469 
1 1 1 -21 2   10 f 175.747 21.776  39.025    9.0420  36.953    13.969  40.520    11.862  165.026 36.071  176.317 28.866  -11.29108      46.19876 
1 1 1 -21 2   11 o 67.519  25.115  4.6231    5.4678  12.511    7.9031  -2.6191   7.5727  98.061  30.316  58.338  26.120  39.72312       40.01647 
1 1 1 -21 2   12 o 342.372 24.998  149.287   20.520  149.287   20.520  0.0000    0.0000  342.372 24.998  ?       ?       0.000000       24.99785 
1 1 1 -21 2   13 o 231.212 18.567  66.873    10.277  67.705    13.284  65.634    16.219  229.852 24.307  222.349 31.060  7.503021       39.44072 
1 1 1 -21 2   14 o 45.126  20.420  -2.3001   4.7705  10.525    9.6464  -6.4523   5.4887  93.084  33.561  41.875  19.910  51.20886       39.02209 
1 1 1 -21 2   15 o 195.890 19.279  48.513    8.9996  0.0000    0.0000  48.513    8.9996  ?       ?       195.890 19.279  0.000000       19.27921 
1 1 1 -21 2   16 o 274.862 13.572  93.276    8.9786  107.393   14.136  83.730    11.624  291.108 20.240  257.744 18.811  33.36487       27.63150 
1 1 1 -21 2   17 o 125.924 33.975  22.599    10.565  33.455    19.956  18.370    12.454  144.238 48.499  113.576 38.314  30.66193       61.80714 
1 1 1 -21 2   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 3   1  o 327.910 15.428  131.542   12.179  144.862   17.626  119.372   16.848  342.074 21.451  309.940 22.673  32.13333       31.21257 
1 1 1 -21 3   2  o 90.161  30.891  9.5914    8.0993  0.0000    0.0000  9.5914    8.0993  ?       ?       90.161  30.891  0.000000       30.89059 
1 1 1 -21 3   3  o 91.875  23.175  10.861    5.1390  8.5061    7.0355  13.554    7.5243  84.798  28.796  102.396 29.081  -17.59792      40.92599 
1 1 1 -21 3   4  f 340.542 14.241  141.695   11.682  150.798   16.557  132.671   16.485  349.432 19.706  327.194 20.980  22.23883       28.78345 
1 1 1 -21 3   5  o 314.631 23.505  123.654   17.725  123.654   17.725  0.0000    0.0000  314.631 23.505  ?       ?       0.000000       23.50461 
1 1 1 -21 3   6  o 260.982 19.001  84.291    11.890  82.179    16.765  86.428    16.866  254.190 27.771  261.025 27.161  -6.834213      38.84480 
1 1 1 -21 3   7  o 105.304 20.626  14.163    5.0561  6.1431    5.8766  37.017    9.9206  74.158  26.255  170.476 24.833  -96.31839      36.13910 
1 1 1 -21 3   8  o 184.492 23.886  43.166    10.390  0.0000    0.0000  43.166    10.390  ?       ?       184.492 23.886  0.000000       23.88645 
1 1 1 -21 3   9  o 272.230 17.570  91.646    11.486  100.721   26.371  89.522    12.760  271.683 41.522  268.165 19.849  3.518005       46.02240 
1 1 1 -21 3   10 o 260.230 16.338  83.608    10.213  92.297    14.753  75.614    14.151  270.701 22.786  244.128 24.333  26.57275       33.33643 
1 1 1 -21 3   11 o 234.394 22.331  69.402    12.484  58.246    15.728  88.403    20.526  209.701 32.085  257.958 33.769  -48.25688      46.58098 
1 1 1 -21 3   12 o 306.679 18.908  117.330   13.932  111.636   15.529  140.819   31.540  297.561 21.766  317.149 42.242  -19.58713      47.52023 
1 1 1 -21 3   13 o 124.443 17.793  19.584    5.1935  42.462    8.8030  7.3697    6.4322  183.167 20.244  78.648  27.499  104.5191       34.14713 
1 1 1 -21 3   14 o 215.360 19.371  58.482    9.9639  71.190    21.196  54.878    11.289  223.030 40.872  206.785 23.001  16.24544       46.89942 
1 1 1 -21 3   15 o 139.807 20.364  25.068    6.6714  23.646    16.546  25.344    7.2903  127.586 44.134  139.781 22.356  -12.19595      49.47316 
1 1 1 -21 3   16 o 107.193 24.078  15.299    6.0786  10.551    11.457  17.159    7.1712  94.826  36.118  112.660 26.764  -17.83443      44.95395 
1 1 1 -21 3   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 3   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 4   1  o 181.022 19.698  40.746    8.4700  0.0000    0.0000  40.746    8.4700  ?       ?       181.022 19.698  0.000000       19.69808 
1 1 1 -21 4   2  o 79.570  23.258  8.0052    4.7482  10.443    6.8080  5.6967    6.6258  91.072  28.135  74.937  27.689  16.13496       39.47469 
1 1 1 -21 4   3  o 358.165 21.106  158.886   18.169  157.373   25.827  160.368   25.566  351.531 30.741  355.264 30.090  -3.733063      43.01677 
1 1 1 -21 4   4  o 177.340 21.603  39.424    9.0587  39.424    9.0587  0.0000    0.0000  177.340 21.603  ?       ?       0.000000       21.60343 
1 1 1 -21 4   5  o 201.975 13.950  49.997    6.7602  50.382    9.3262  49.570    9.8132  201.350 19.426  199.325 20.693  2.024857       28.38292 
1 1 1 -21 4   6  o 458.286 19.132  259.277   21.121  221.860   27.721  311.059   32.611  418.876 27.565  496.444 27.314  -77.56805      38.80628 
1 1 1 -21 4   7  o 463.556 25.166  270.039   28.058  0.0000    0.0000  270.039   28.058  ?       ?       463.556 25.166  0.000000       25.16588 
1 1 1 -21 4   8  o 365.274 19.165  165.290   16.842  148.873   26.835  175.959   21.632  338.014 33.317  374.182 24.074  -36.16794      41.10489 
1 1 1 -21 4   9  o 270.090 17.297  90.217    11.220  86.314    14.352  96.350    17.991  261.802 22.939  274.279 27.543  -12.47656      35.84401 
1 1 1 -21 4   10 o 277.620 13.922  94.597    9.3012  79.336    13.018  110.515   13.295  251.198 21.677  298.266 18.554  -47.06799      28.53340 
1 1 1 -21 4   11 o 497.864 31.627  324.242   37.818  324.242   37.818  0.0000    0.0000  497.864 31.627  ?       ?       0.000000       31.62716 
1 1 1 -21 4   12 o 348.991 15.960  150.590   13.411  189.953   21.618  125.962   17.099  387.040 23.243  315.350 22.610  71.68982       32.42575 
1 1 1 -21 4   13 o 227.050 19.545  64.912    10.610  45.808    15.221  82.967    14.797  181.645 35.981  254.076 24.423  -72.43152      43.48718 
1 1 1 -21 4   14 o 189.553 24.578  46.641    10.983  0.0000    0.0000  46.641    10.983  ?       ?       189.553 24.578  0.000000       24.57783 
1 1 1 -21 4   15 o 52.098  22.817  -0.6988   5.4754  -7.2573   8.1728  4.6421    7.3752  53.241  25.004  72.386  28.583  -19.14511      37.97602 
1 1 1 -21 4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 5   1  o 323.515 13.459  127.692   10.489  127.424   14.872  127.958   14.795  321.404 19.255  322.131 19.110  -0.7268372     27.12835 
1 1 1 -21 5   2  o 161.298 13.593  31.919    5.2439  38.063    7.5488  26.189    7.2900  175.231 18.104  144.112 21.619  31.11942       28.19842 
1 1 1 -21 5   3  o 253.864 22.243  80.369    13.495  80.369    13.495  0.0000    0.0000  253.864 22.243  ?       ?       0.000000       22.24323 
1 1 1 -21 5   4  o 452.504 29.143  259.472   31.668  257.117   38.694  264.248   55.108  444.669 36.361  433.267 53.843  11.40134       64.97037 
1 1 1 -21 5   5  o 124.625 19.530  19.580    5.6833  3.7655    7.8768  36.754    8.2082  73.297  29.344  171.417 20.223  -98.11942      35.63742 
1 1 1 -21 5   6  o 157.144 19.058  30.866    7.0827  23.500    11.337  35.581    9.0704  132.385 34.961  167.651 23.017  -35.26604      41.85739 
1 1 1 -21 5   7  f 340.591 18.178  143.327   14.893  121.712   22.891  159.191   19.610  306.870 31.338  356.632 22.898  -49.76181      38.81173 
1 1 1 -21 5   8  o 70.619  25.088  5.5565    5.3696  2.6758    7.2084  9.1476    8.0482  68.050  27.771  87.987  30.760  -19.93693      41.44183 
1 1 1 -21 5   9  o 66.966  25.591  4.1449    5.7637  1.0325    7.6738  8.1730    8.7300  65.883  27.902  86.356  31.805  -20.47305      42.30969 
1 1 1 -21 5   10 o 317.359 30.099  131.047   22.786  131.047   22.786  0.0000    0.0000  317.359 30.099  ?       ?       0.000000       30.09917 
1 1 1 -21 5   11 o 254.449 17.372  80.486    10.608  105.266   14.544  52.321    15.506  289.309 20.965  196.865 33.844  92.44350       39.81168 
1 1 1 -21 5   12 o 161.324 17.118  32.591    6.5655  34.765    8.5826  29.523    10.194  164.770 22.135  148.444 29.485  16.32620       36.86897 
1 1 1 -21 5   13 o 237.880 22.501  72.234    12.769  0.0000    0.0000  72.234    12.769  ?       ?       237.880 22.501  0.000000       22.50080 
1 1 1 -21 5   14 o 408.530 16.260  207.345   16.005  201.565   22.801  212.958   22.471  396.303 23.943  408.427 22.880  -12.12454      33.11771 
1 1 1 -21 5   15 o 200.758 16.381  50.448    7.8703  53.051    11.205  47.913    11.057  202.312 23.370  191.538 24.470  10.77449       33.83656 
1 1 1 -21 5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 6   1  o 68.762  25.606  4.6428    5.6868  -1.1588   9.1836  8.2510    7.2424  67.918  29.653  84.335  29.198  -16.41686      41.61501 
1 1 1 -21 6   2  o 381.097 21.236  179.976   19.461  186.519   22.634  161.420   38.117  386.406 24.387  344.141 47.113  42.26541       53.05077 
1 1 1 -21 6   3  o 484.207 20.800  290.153   24.259  293.053   29.567  284.181   42.431  483.720 25.408  466.058 38.041  17.66165       45.74591 
1 1 1 -21 6   4  o 98.095  19.597  12.265    4.4786  10.277    5.6876  15.509    7.2660  89.410  25.247  108.977 27.594  -19.56632      37.40079 
1 1 1 -21 6   5  o 309.441 19.262  118.547   14.319  133.547   29.823  114.053   16.323  316.244 39.951  302.110 22.543  14.13455       45.87240 
1 1 1 -21 6   6  o 71.551  26.896  5.0061    6.3043  0.0000    0.0000  5.0061    6.3043  ?       ?       71.551  26.896  0.000000       26.89594 
1 1 1 -21 6   7  f 218.939 16.396  59.203    8.6035  57.833    11.429  60.994    13.070  214.295 22.422  218.980 25.181  -4.684631      33.71648 
1 1 1 -21 6   8  o 102.540 25.481  13.772    6.2804  10.278    8.8296  17.351    8.9350  92.421  32.225  114.068 31.438  -21.64678      45.02010 
1 1 1 -21 6   9  o 357.717 21.157  160.221   18.189  160.221   18.189  0.0000    0.0000  357.717 21.157  ?       ?       0.000000       21.15655 
1 1 1 -21 6   10 o 143.740 16.974  25.857    5.7769  30.718    8.8429  22.237    7.6303  154.113 24.593  130.464 25.137  23.64900       35.16650 
1 1 1 -21 6   11 o 338.384 14.787  141.168   12.051  149.351   17.105  133.104   16.982  344.701 20.649  324.615 21.795  20.08618       30.02325 
1 1 1 -21 6   12 o 167.400 26.132  36.699    10.216  0.0000    0.0000  36.699    10.216  ?       ?       167.400 26.132  0.000000       26.13156 
1 1 1 -21 6   13 o 236.579 13.992  69.127    7.9558  73.879    11.258  64.387    11.245  242.118 19.422  225.173 20.924  16.94518       28.54887 
1 1 1 -21 6   14 o 135.669 22.992  24.039    7.2620  18.961    10.823  28.197    9.7937  116.078 35.404  144.196 29.137  -28.11760      45.85141 
1 1 1 -21 6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 7   1  o 172.456 15.275  36.618    6.2939  31.991    8.8619  41.327    8.9403  158.822 23.848  181.875 20.731  -23.05367      31.59879 
1 1 1 -21 7   2  o 142.929 27.510  26.445    9.1483  26.445    9.1483  0.0000    0.0000  142.929 27.510  ?       ?       0.000000       27.51018 
1 1 1 -21 7   3  o 166.346 16.830  34.266    6.6662  45.372    11.825  29.092    8.0709  188.460 26.739  151.506 22.769  36.95363       35.12010 
1 1 1 -21 7   4  o 141.938 18.597  25.210    6.2194  14.247    8.6379  37.012    8.9621  104.747 31.561  171.328 22.188  -66.58125      38.57993 
1 1 1 -21 7   5  o 109.807 31.583  15.871    8.8200  0.0000    0.0000  15.871    8.8200  ?       ?       109.807 31.583  0.000000       31.58294 
1 1 1 -21 7   6  o 288.414 16.912  102.628   11.724  105.053   15.037  98.869    18.723  289.843 21.646  277.757 28.316  12.08597       35.64164 
1 1 1 -21 7   7  o 291.892 13.262  104.318   9.3215  106.731   13.323  102.004   13.047  293.140 18.926  286.531 18.968  6.608582       26.79476 
1 1 1 -21 7   8  o 318.846 19.705  126.730   15.094  126.730   15.094  0.0000    0.0000  318.846 19.705  ?       ?       0.000000       19.70520 
1 1 1 -21 7   9  o 224.115 12.682  61.606    6.8336  85.547    10.385  43.324    9.0752  262.876 16.446  185.264 20.640  77.61183       26.39099 
1 1 1 -21 7   10 o 117.197 19.236  17.515    5.2541  23.159    7.1223  10.776    7.7823  133.869 22.857  91.822  30.272  42.04709       37.93194 
1 1 1 -21 7   11 o 99.473  30.522  13.170    8.0290  0.0000    0.0000  13.170    8.0290  ?       ?       99.473  30.522  0.000000       30.52225 
1 1 1 -21 7   12 o 210.475 17.168  55.359    8.6480  55.705    11.384  54.887    13.299  208.385 23.010  204.236 27.683  4.149261       35.99757 
1 1 1 -21 7   13 o 116.576 22.345  17.769    6.0601  20.933    8.4527  14.423    8.6930  124.151 28.765  103.008 31.787  21.14231       42.87009 
1 1 1 -21 7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 8   1  o 131.127 30.736  22.647    9.5596  22.647    9.5596  0.0000    0.0000  131.127 30.736  ?       ?       0.000000       30.73578 
1 1 1 -21 8   2  o 188.039 16.927  43.716    7.6021  40.500    9.7071  48.818    12.225  179.149 22.972  195.609 26.574  -16.46043      35.12658 
1 1 1 -21 8   3  o 129.953 19.491  21.274    5.9266  11.726    7.0876  43.471    10.806  95.459  28.550  184.930 24.831  -89.47019      37.83735 
1 1 1 -21 8   4  o 124.280 26.014  20.088    7.5543  0.0000    0.0000  20.088    7.5543  ?       ?       124.280 26.014  0.000000       26.01376 
1 1 1 -21 8   5  f 233.650 13.804  66.950    7.7521  65.815    11.569  67.875    10.443  229.264 21.140  233.767 18.659  -4.503281      28.19701 
1 1 1 -21 8   6  o 250.860 14.064  77.245    8.4835  78.577    11.426  75.609    12.665  251.336 18.970  245.452 21.592  5.883530       28.74142 
1 1 1 -21 8   7  o 288.362 27.942  107.022   19.209  107.022   19.209  0.0000    0.0000  288.362 27.942  ?       ?       0.000000       27.94220 
1 1 1 -21 8   8  o 50.618  20.904  1.0932    4.1473  5.2137    7.3712  -0.8153   5.0166  74.758  28.845  49.933  21.856  24.82508       36.18965 
1 1 1 -21 8   9  o 224.745 18.294  63.104    9.8406  76.936    14.253  50.503    13.603  245.228 24.397  195.519 29.756  49.70912       38.47923 
1 1 1 -21 8   10 o 324.651 24.089  134.572   18.746  0.0000    0.0000  134.572   18.746  ?       ?       324.651 24.089  0.000000       24.08909 
1 1 1 -21 8   11 o 209.984 18.694  55.407    9.3780  56.458    13.251  54.352    13.275  207.678 27.072  203.319 27.768  4.359268       38.78099 
1 1 1 -21 8   12 o 186.906 15.187  43.442    6.7941  42.713    8.7109  44.576    10.856  183.384 19.999  184.941 24.950  -1.557266      31.97618 
1 1 1 -21 8   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 9   1  o 59.707  24.325  1.9228    5.5194  0.8607    8.2526  2.7823    7.4243  68.044  28.881  69.305  28.221  -1.260818      40.38020 
1 1 1 -21 9   2  o 63.396  23.549  3.9796    4.8039  1.6308    6.5768  6.6661    7.0336  63.255  26.242  78.630  28.614  -15.37509      38.82567 
1 1 1 -21 9   3  o 235.616 19.595  69.082    11.046  0.0000    0.0000  69.082    11.046  ?       ?       235.616 19.595  0.000000       19.59529 
1 1 1 -21 9   4  o 155.992 18.630  30.445    6.8776  24.471    10.639  34.734    9.0144  135.075 32.928  165.253 23.236  -30.17726      40.30058 
1 1 1 -21 9   5  o 125.153 23.083  20.171    6.7176  20.994    10.958  19.675    8.5026  124.581 34.997  121.759 29.284  2.821541       45.63293 
1 1 1 -21 9   6  f 151.638 30.588  30.574    10.811  30.574    10.811  0.0000    0.0000  151.638 30.588  ?       ?       0.000000       30.58833 
1 1 1 -21 9   7  o 207.641 22.111  54.608    10.914  37.295    12.553  108.215   22.089  166.665 32.364  286.168 32.550  -119.5022      45.90145 
1 1 1 -21 9   8  o 246.526 17.539  75.638    10.371  101.405   16.392  58.438    13.392  281.914 24.321  212.294 26.720  69.62045       36.13140 
1 1 1 -21 9   9  o 225.712 27.540  66.436    14.697  0.0000    0.0000  66.436    14.697  ?       ?       225.712 27.540  0.000000       27.53968 
1 1 1 -21 9   10 o 213.768 15.362  56.669    7.8754  42.915    12.564  65.569    10.107  179.152 30.116  228.715 18.462  -49.56331      35.32458 
1 1 1 -21 9   11 f 361.880 15.961  162.501   13.910  171.183   18.512  151.239   21.082  367.886 20.929  341.762 25.740  26.12375       33.17485 
1 1 1 -21 9   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 9   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 10  1  o 119.836 21.404  18.323    5.9650  4.8826    8.1756  33.623    8.7227  76.783  30.163  162.842 22.812  -86.05880      37.81806 
1 1 1 -21 10  2  o 140.816 27.181  25.822    8.9058  0.0000    0.0000  25.822    8.9058  ?       ?       140.816 27.181  0.000000       27.18071 
1 1 1 -21 10  3  o 133.037 22.463  22.638    6.9580  35.002    10.595  13.263    9.2263  164.132 27.725  101.698 32.925  62.43474       43.04365 
1 1 1 -21 10  4  o 118.946 22.479  18.218    6.2188  11.776    8.7807  24.702    8.8087  96.667  32.165  137.230 27.546  -40.56324      42.34843 
1 1 1 -21 10  5  o 194.104 27.098  48.759    12.353  49.644    18.336  48.024    16.716  188.027 41.506  186.707 38.367  1.320526       56.52221 
1 1 1 -21 10  6  o 229.660 20.247  66.226    11.111  75.022    12.803  39.394    22.361  243.714 21.997  161.775 51.143  81.93901       55.67316 
1 1 1 -21 10  7  o 240.515 14.919  71.409    8.6202  85.392    11.891  55.920    12.515  261.369 18.974  208.304 25.410  53.06490       31.71260 
1 1 1 -21 10  8  o 156.378 22.332  31.357    8.1918  32.537    19.579  31.106    9.0192  147.861 47.971  154.635 25.013  -6.773834      54.10026 
1 1 1 -21 10  9  o 381.698 17.769  181.458   16.329  179.609   27.750  182.437   20.196  367.882 31.549  379.532 22.137  -11.65076      38.54094 
1 1 1 -21 10  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 10  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 10  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 11  1  o 416.617 27.713  221.178   27.715  0.0000    0.0000  221.178   27.715  ?       ?       416.617 27.713  0.000000       27.71278 
1 1 1 -21 11  2  o 142.494 20.610  25.708    6.8845  32.601    9.9501  19.378    9.5355  158.467 26.973  120.254 32.203  38.21318       42.00723 
1 1 1 -21 11  3  o 190.620 17.049  45.131    7.7634  44.118    9.7881  46.848    12.747  186.680 22.149  189.587 28.750  -2.907166      36.29292 
1 1 1 -21 11  4  o 219.456 18.029  59.966    9.4679  62.191    12.539  57.016    14.441  221.045 23.875  208.804 29.464  12.24162       37.92299 
1 1 1 -21 11  5  o 247.945 19.690  76.986    11.690  76.986    11.690  0.0000    0.0000  247.945 19.690  ?       ?       0.000000       19.69014 
1 1 1 -21 11  6  o 98.611  21.098  12.609    4.8710  16.768    7.7127  9.8488    6.2824  111.971 28.472  87.327  27.035  24.64421       39.26238 
1 1 1 -21 11  7  o 157.784 18.468  31.343    6.9019  28.981    10.409  33.197    9.2203  146.795 30.373  160.003 24.660  -13.20808      39.12374 
1 1 1 -21 11  8  o 114.831 27.906  17.701    7.6596  0.0000    0.0000  17.701    7.6596  ?       ?       114.831 27.906  0.000000       27.90634 
1 1 1 -21 11  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 11  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 11  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 12  1  o 85.597  31.580  7.9968    8.6129  12.366    12.552  4.1090    11.840  103.257 38.119  84.948  35.223  18.30943       51.90114 
1 1 1 -21 12  2  o 129.915 23.539  21.802    7.1112  13.059    9.8057  31.503    10.328  101.236 33.996  154.710 28.709  -53.47457      44.49680 
1 1 1 -21 12  3  o 81.587  26.199  8.3736    5.8494  14.373    9.2701  4.4048    7.5400  104.440 32.918  73.139  28.894  31.30088       43.80033 
1 1 1 -21 12  4  o 210.330 21.736  55.992    10.879  55.992    10.879  0.0000    0.0000  210.330 21.736  ?       ?       0.000000       21.73644 
1 1 1 -21 12  5  o 115.997 20.304  17.251    5.4789  30.882    10.255  11.806    6.4815  152.530 28.907  94.632  27.029  57.89723       39.57446 
1 1 1 -21 12  6  o 229.786 14.125  65.107    7.7981  59.686    11.047  70.492    11.010  217.055 21.357  236.973 19.414  -19.91759      28.86230 
1 1 1 -21 12  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 12  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 12  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 13  1  o 130.073 20.853  21.589    6.3272  10.643    8.2009  37.687    9.9455  92.258  31.091  171.106 24.798  -78.84818      39.76910 
1 1 1 -21 13  2  o 213.970 14.747  56.488    7.5714  48.867    11.030  63.280    10.412  195.514 23.861  224.818 19.372  -29.30400      30.73465 
1 1 1 -21 13  3  o 272.648 21.303  93.625    13.911  93.625    13.911  0.0000    0.0000  272.648 21.303  ?       ?       0.000000       21.30281 
1 1 1 -21 13  4  o 224.043 15.489  62.127    8.3263  89.569    14.248  47.895    10.261  265.853 22.407  193.938 22.321  71.91498       31.62790 
1 1 1 -21 13  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 13  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 13  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 13  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 14  1  o 105.869 24.696  14.734    6.1959  8.3727    7.4311  29.241    11.222  83.975  29.542  146.915 32.501  -62.94004      43.92149 
1 1 1 -21 14  2  o 141.931 35.074  27.807    11.948  27.807    11.948  0.0000    0.0000  141.931 35.074  ?       ?       0.000000       35.07433 
1 1 1 -21 14  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 14  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 14  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 14  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 15  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 15  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 15  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 15  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 16  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -21 16  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -20 8  o 228.970 15.965  66.121    8.7701  63.704    10.465  71.822    16.073  222.269 19.707  227.080 30.055  -4.810516      35.93930 
1 1 1 -20 -20 9  o 148.991 24.798  29.972    8.6066  0.0000    97.348  30.208    8.6404  131.279 66.172  149.592 24.792  -18.31241      70.66378 
1 1 1 -20 -20 10 o 60.792  22.605  4.0336    4.4288  3.4005    5.0869  6.0165    9.0028  60.688  23.807  77.993  31.321  -17.30523      39.34137 
1 1 1 -20 -19 2  o 142.341 16.588  25.771    5.5936  20.422    7.6054  32.075    8.2557  121.791 26.611  155.860 22.598  -34.06873      34.91209 
1 1 1 -20 -19 3  o 44.280  18.620  0.6024    3.3779  0.4485    3.4592  3.7646    15.679  44.239  18.735  88.100  38.598  -43.86108      42.90421 
1 1 1 -20 -19 4  f 363.732 29.024  180.849   25.276  181.947   34.221  179.531   37.493  344.084 42.069  331.241 48.306  12.84286       64.05699 
1 1 1 -20 -19 5  o 218.452 25.140  63.700    13.017  65.744    14.564  55.581    29.022  219.417 28.141  166.061 58.386  53.35516       64.81357 
1 1 1 -20 -19 6  o 161.979 13.728  32.789    5.3178  37.752    6.2786  20.191    10.002  173.255 15.163  117.479 33.584  55.77606       36.84824 
1 1 1 -20 -19 7  f 195.000 17.507  48.370    8.1543  40.177    11.343  57.133    11.731  170.670 28.535  207.759 23.818  -37.08882      37.16903 
1 1 1 -20 -19 8  o 143.797 25.164  27.942    8.4179  0.0000    0.0000  27.942    8.4179  ?       ?       143.797 25.164  0.000000       25.16402 
1 1 1 -20 -19 9  o 106.687 16.753  14.630    4.1730  10.979    4.9470  23.635    7.7698  90.162  22.735  131.876 25.325  -41.71394      34.03266 
1 1 1 -20 -19 10 o 148.895 14.962  27.941    5.3055  26.981    6.1391  30.773    10.545  144.991 17.919  147.328 30.646  -2.336411      35.50021 
1 1 1 -20 -19 11 o 172.845 26.983  40.802    10.892  40.802    10.892  0.0000    0.0000  172.845 26.983  ?       ?       0.000000       26.98264 
1 1 1 -20 -19 12 f 144.932 19.245  27.231    6.5674  33.226    8.6102  18.890    10.155  157.968 23.273  112.994 34.259  44.97440       41.41693 
1 1 1 -20 -19 13 o 191.350 17.558  46.738    8.0207  54.622    12.432  41.117    10.498  200.614 26.302  174.153 25.742  26.46053       36.80288 
1 1 1 -20 -19 14 o 94.685  30.704  12.645    8.0217  0.0000    0.0000  12.645    8.0217  ?       ?       94.685  30.704  0.000000       30.70434 
1 1 1 -20 -19 15 f 147.186 14.915  27.367    5.2270  31.372    6.3975  19.326    9.0655  156.577 17.207  115.073 31.648  41.50448       36.02330 
1 1 1 -20 -18 1  o 38.731  17.433  -1.4189   3.4232  -2.6025   4.3303  0.5529    5.5892  41.565  19.057  54.976  23.564  -13.41109      30.30514 
1 1 1 -20 -18 2  o 316.423 15.933  125.606   12.133  138.421   17.785  114.450   16.593  325.965 22.742  295.611 23.442  30.35443       32.66115 
1 1 1 -20 -18 3  o 92.491  20.492  11.328    4.4554  6.5501    5.6752  19.002    7.1928  73.092  25.808  117.958 25.963  -44.86518      36.60769 
1 1 1 -20 -18 4  o 40.925  18.101  -0.8394   3.5252  -0.8394   3.5252  0.0000    0.0000  40.925  18.101  ?       ?       0.000000       18.10110 
1 1 1 -20 -18 5  o 132.107 18.231  22.392    5.6598  24.336    7.4892  19.805    8.6425  135.184 23.817  118.631 30.125  16.55327       38.40262 
1 1 1 -20 -18 6  o 108.131 20.583  15.354    5.1771  12.188    6.4612  21.032    8.6525  94.354  26.998  122.635 29.571  -28.28091      40.04185 
1 1 1 -20 -18 7  o 130.069 29.084  23.500    8.9033  0.0000    0.0000  23.500    8.9033  ?       ?       130.069 29.084  0.000000       29.08363 
1 1 1 -20 -18 8  o 56.488  21.319  3.2058    3.9695  -1.1805   4.9442  11.161    6.6582  48.032  21.330  90.577  27.795  -42.54542      35.03656 
1 1 1 -20 -18 9  o 135.174 19.414  23.604    6.1541  23.882    7.9081  23.177    9.7995  132.987 25.559  127.507 31.912  5.479851       40.88626 
1 1 1 -20 -18 10 o 72.319  22.080  6.8395    4.2084  6.8395    4.2084  0.0000    0.0000  72.319  22.080  ?       ?       0.000000       22.08001 
1 1 1 -20 -18 11 o 168.660 14.725  35.656    5.9359  38.860    7.1630  28.634    10.605  174.992 17.176  141.865 31.758  33.12717       36.10490 
1 1 1 -20 -18 12 o 225.484 14.825  63.627    8.0257  65.717    9.9225  59.671    13.648  227.138 18.248  209.542 27.654  17.59602       33.13190 
1 1 1 -20 -18 13 o 156.484 54.029  46.174    24.791  0.0000    0.0000  46.174    24.791  ?       ?       156.484 54.029  0.000000       54.02855 
1 1 1 -20 -18 14 o 181.999 16.872  42.087    7.3289  42.263    11.098  41.952    9.7596  175.928 26.990  177.841 23.290  -1.913620      35.64954 
1 1 1 -20 -18 15 o 176.249 17.967  39.793    7.5382  37.621    11.535  41.412    9.9588  163.114 30.411  175.995 24.068  -12.88127      38.78322 
1 1 1 -20 -18 16 o 201.255 30.325  56.994    14.277  56.994    14.277  0.0000    0.0000  201.255 30.325  ?       ?       0.000000       30.32509 
1 1 1 -20 -18 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -17 1  o 152.309 14.543  29.029    5.2827  31.484    8.8588  27.674    6.5808  153.913 24.674  146.881 19.003  7.031113       31.14363 
1 1 1 -20 -17 2  o 70.354  21.405  6.4122    3.9598  5.5706    5.1725  7.6038    6.1545  68.891  24.607  77.894  26.918  -9.003494      36.47064 
1 1 1 -20 -17 3  o 94.090  20.858  11.674    4.6136  11.674    4.6136  0.0000    0.0000  94.090  20.858  ?       ?       0.000000       20.85831 
1 1 1 -20 -17 4  o 123.268 18.781  19.533    5.4128  21.675    7.7444  17.486    7.5682  126.703 26.184  112.840 27.932  13.86324       38.28587 
1 1 1 -20 -17 5  o 128.316 15.396  20.731    4.6743  17.363    5.5616  28.834    8.6261  115.357 20.732  147.198 25.178  -31.84119      32.61505 
1 1 1 -20 -17 6  o 61.671  25.803  1.7680    6.4370  0.0000    0.0000  1.7680    6.4370  ?       ?       61.671  25.803  0.000000       25.80269 
1 1 1 -20 -17 7  o 283.430 18.107  101.332   12.326  100.354   21.887  101.786   14.915  267.537 34.703  281.106 22.157  -13.56900      41.17322 
1 1 1 -20 -17 8  o 199.890 14.700  49.796    7.0443  46.633    8.5683  56.391    12.374  191.526 18.771  206.748 25.318  -15.22206      31.51744 
1 1 1 -20 -17 9  o 117.477 25.838  18.663    7.1285  18.663    7.1285  0.0000    0.0000  117.477 25.838  ?       ?       0.000000       25.83821 
1 1 1 -20 -17 10 o 197.408 22.195  50.542    10.395  45.860    11.963  64.967    20.999  184.508 27.712  205.861 43.611  -21.35338      51.67059 
1 1 1 -20 -17 11 o 275.305 20.610  97.075    13.599  91.079    20.039  102.194   18.515  255.390 33.292  275.820 28.202  -20.42987      43.63155 
1 1 1 -20 -17 12 o 150.374 30.691  31.545    10.764  0.0000    0.0000  31.545    10.764  ?       ?       150.374 30.691  0.000000       30.69072 
1 1 1 -20 -17 13 o 72.445  20.910  6.8952    3.8599  7.6153    4.4237  4.5984    7.9005  75.954  22.516  72.809  29.305  3.145004       36.95618 
1 1 1 -20 -17 14 o 182.092 15.812  41.738    6.8823  44.484    8.7648  37.322    11.115  185.909 19.834  164.513 29.046  21.39624       35.17165 
1 1 1 -20 -17 15 o 111.200 24.742  16.826    6.4709  15.992    8.4505  18.007    10.061  105.922 31.047  111.062 34.184  -5.139847      46.17829 
1 1 1 -20 -17 16 o 127.996 28.400  22.955    8.5463  24.437    9.3239  15.167    21.377  131.109 30.095  109.638 46.507  21.47121       55.39523 
1 1 1 -20 -17 17 o 341.023 23.873  153.995   19.531  160.841   30.818  149.400   25.248  323.989 40.267  323.732 32.755  0.2569885      51.90685 
1 1 1 -20 -17 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -17 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -16 1  f 167.438 21.580  36.221    8.5207  83.430    60.417  35.263    8.6067  178.101 76.916  164.880 22.184  13.22038       80.05093 
1 1 1 -20 -16 2  o 78.824  25.871  7.9604    5.6865  7.9604    5.6865  0.0000    0.0000  78.824  25.871  ?       ?       0.000000       25.87086 
1 1 1 -20 -16 3  o 78.035  20.830  7.9950    3.9976  6.6956    5.6859  9.2653    5.6217  74.250  25.862  83.796  25.507  -9.545700      36.32374 
1 1 1 -20 -16 4  o 221.425 14.869  60.956    7.9025  57.574    10.040  66.464    12.811  212.817 19.767  226.308 23.804  -13.49156      30.94142 
1 1 1 -20 -16 5  o 126.143 17.850  20.259    5.2844  0.0000    0.0000  20.259    5.2844  ?       ?       126.143 17.850  0.000000       17.85004 
1 1 1 -20 -16 6  o 299.389 17.635  112.423   12.690  113.344   23.512  112.045   15.074  285.907 34.778  296.431 21.204  -10.52417      40.73198 
1 1 1 -20 -16 7  o 131.270 14.384  21.532    4.4839  25.147    5.9069  16.616    6.8878  140.802 17.772  111.019 26.135  29.78255       31.60479 
1 1 1 -20 -16 8  o 97.129  27.353  12.767    6.6855  12.767    6.6855  0.0000    0.0000  97.129  27.353  ?       ?       0.000000       27.35327 
1 1 1 -20 -16 9  o 153.397 14.426  29.338    5.2797  26.745    6.6525  33.750    8.6780  144.487 19.574  160.958 22.984  -16.47073      30.18954 
1 1 1 -20 -16 10 o 90.052  18.686  10.539    3.9293  10.974    5.1734  9.9463    6.0405  90.717  23.451  86.519  26.460  4.197342       35.35677 
1 1 1 -20 -16 11 o 106.471 26.083  15.359    6.6507  0.0000    0.0000  15.359    6.6507  ?       ?       106.471 26.083  0.000000       26.08285 
1 1 1 -20 -16 12 o 107.099 19.123  14.858    4.7630  15.872    6.7748  13.868    6.6976  108.100 26.229  100.835 26.983  7.265358       37.63034 
1 1 1 -20 -16 13 o 237.404 19.350  71.729    10.994  74.394    16.647  69.667    14.642  233.577 30.229  228.509 27.066  5.068405       40.57523 
1 1 1 -20 -16 14 o 201.383 16.089  50.932    7.7574  51.669    9.4768  49.435    13.505  200.882 19.798  189.362 30.583  11.52037       36.43140 
1 1 1 -20 -16 15 f 73.811  25.830  6.7170    5.6758  7.1040    5.9615  2.9665    18.557  75.646  26.472  93.218  41.365  -17.57263      49.11010 
1 1 1 -20 -16 16 o 141.203 18.111  25.554    6.0320  28.910    7.4280  19.055    10.336  148.759 21.289  114.295 34.544  34.46391       40.57740 
1 1 1 -20 -16 17 o 76.386  24.354  7.6972    5.0616  8.7116    6.1693  5.6082    8.8535  81.135  26.960  77.020  31.014  4.115273       41.09433 
1 1 1 -20 -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -16 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -16 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -15 1  o 98.517  24.574  12.953    5.8249  12.953    5.8249  0.0000    0.0000  98.517  24.574  ?       ?       0.000000       24.57381 
1 1 1 -20 -15 2  o 62.331  18.916  4.9196    3.0949  7.1219    4.1555  2.1762    4.6380  74.140  21.782  55.958  22.477  18.18241       31.30019 
1 1 1 -20 -15 3  o 48.193  18.622  1.9828    3.0753  4.3323    5.2338  0.7438    3.8007  65.212  24.508  47.457  19.839  17.75578       31.53135 
1 1 1 -20 -15 4  o 120.487 16.792  18.348    4.7520  0.0000    0.0000  18.348    4.7520  ?       ?       120.487 16.792  0.000000       16.79183 
1 1 1 -20 -15 5  o 280.408 16.185  97.767    10.910  114.842   14.429  74.972    16.672  301.769 19.917  237.311 29.752  64.45822       35.80346 
1 1 1 -20 -15 6  o 158.890 14.589  31.383    5.5340  35.157    8.4244  28.519    7.3398  165.554 21.592  149.127 20.965  16.42694       30.09511 
1 1 1 -20 -15 7  o 344.178 33.772  160.769   27.701  160.769   27.701  0.0000    0.0000  344.178 33.772  ?       ?       0.000000       33.77203 
1 1 1 -20 -15 8  o 275.846 15.557  94.443    10.318  97.582    13.480  90.003    16.033  277.807 20.238  263.261 25.547  14.54623       32.59193 
1 1 1 -20 -15 9  o 272.806 18.134  93.334    11.876  111.562   20.218  83.731    14.674  290.037 29.274  254.678 24.155  35.35925       37.95270 
1 1 1 -20 -15 10 o 176.155 24.086  40.393    9.9754  0.0000    0.0000  40.393    9.9754  ?       ?       176.155 24.086  0.000000       24.08625 
1 1 1 -20 -15 11 o 99.462  17.870  12.703    4.1334  12.242    5.3996  13.357    6.4240  95.981  23.495  99.593  26.324  -3.611664      35.28398 
1 1 1 -20 -15 12 o 61.829  21.139  4.5566    3.7924  3.1770    5.2199  6.0990    5.5192  61.230  24.087  71.845  25.443  -10.61510      35.03642 
1 1 1 -20 -15 13 o 103.491 19.599  13.914    4.7176  13.361    6.2156  14.667    7.2455  99.478  25.699  103.536 28.220  -4.057793      38.16857 
1 1 1 -20 -15 14 o 148.128 28.646  29.925    9.8737  29.925    9.8737  0.0000    0.0000  148.128 28.646  ?       ?       0.000000       28.64596 
1 1 1 -20 -15 15 o 115.703 23.153  17.789    6.2413  20.562    8.3763  14.329    9.3584  121.920 28.901  101.638 33.179  20.28207       44.00077 
1 1 1 -20 -15 16 o 184.997 19.638  43.874    8.6371  34.945    12.118  53.093    12.314  156.838 33.048  199.420 26.210  -42.58258      42.18007 
1 1 1 -20 -15 17 o 79.197  31.025  6.5587    8.6292  0.0000    0.0000  6.5587    8.6292  ?       ?       79.197  31.025  0.000000       31.02512 
1 1 1 -20 -15 18 o 71.452  24.863  6.3440    5.2547  7.8626    7.4180  4.8144    7.4448  80.073  29.347  71.786  28.598  8.286316       40.97680 
1 1 1 -20 -15 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -14 1  o 235.819 14.110  68.661    7.9963  75.836    15.548  66.080    9.3240  240.912 27.207  230.222 16.893  10.69073       32.02488 
1 1 1 -20 -14 2  o 361.520 22.629  165.999   19.651  148.142   81.970  167.088   20.242  224.812 92.899  362.194 23.272  -137.3814      95.76939 
1 1 1 -20 -14 3  o 246.187 22.185  77.046    13.044  0.0000    0.0000  77.046    13.044  ?       ?       246.187 22.185  0.000000       22.18506 
1 1 1 -20 -14 4  o 145.581 16.416  26.522    5.6693  20.789    8.6546  30.831    7.5032  124.156 29.341  155.671 20.459  -31.51440      35.77005 
1 1 1 -20 -14 5  o 255.436 14.760  80.582    9.0635  78.558    12.740  82.656    12.897  249.144 21.387  255.768 21.073  -6.623795      30.02491 
1 1 1 -20 -14 6  f 459.131 41.163  295.193   45.144  295.193   45.144  0.0000    0.0000  459.131 41.163  ?       ?       0.000000       41.16302 
1 1 1 -20 -14 7  o 257.934 12.798  81.714    7.9447  83.999    12.614  80.211    10.228  258.167 20.404  253.989 16.774  4.177475       26.41409 
1 1 1 -20 -14 8  f 170.612 13.644  35.964    5.5731  39.890    10.534  34.437    6.5674  174.959 25.705  166.014 16.609  8.944534       30.60419 
1 1 1 -20 -14 9  o 355.128 22.510  160.138   19.200  0.0000    0.0000  160.138   19.200  ?       ?       355.128 22.510  0.000000       22.50957 
1 1 1 -20 -14 10 o 113.816 19.734  16.644    5.2261  -39.3920  73.593  16.928    5.2393  134.786 66.127  114.850 19.598  19.93591       68.97005 
1 1 1 -20 -14 11 o 109.195 17.839  15.201    4.5406  23.978    8.3191  11.477    5.4189  134.245 26.609  93.105  23.967  41.14068       35.81102 
1 1 1 -20 -14 12 o 251.829 18.698  79.756    11.287  75.106    17.714  82.934    14.645  235.641 31.961  253.453 24.228  -17.81215      40.10629 
1 1 1 -20 -14 13 o 351.450 37.215  172.846   31.097  172.846   31.097  0.0000    0.0000  351.450 37.215  ?       ?       0.000000       37.21461 
1 1 1 -20 -14 14 o 128.234 17.551  20.892    5.2911  22.522    6.8110  18.410    8.4027  131.361 22.271  115.531 29.898  15.83087       37.28146 
1 1 1 -20 -14 15 o 108.787 20.262  15.415    5.1258  17.195    6.5885  12.686    8.1586  113.267 24.784  96.680  30.930  16.58655       39.63489 
1 1 1 -20 -14 16 o 84.148  30.135  8.7968    7.7630  0.0000    0.0000  8.7968    7.7630  ?       ?       84.148  30.135  0.000000       30.13528 
1 1 1 -20 -14 17 f 122.747 18.118  19.335    5.2080  20.653    7.0140  17.714    7.7751  124.262 24.251  113.058 28.499  11.20437       37.42032 
1 1 1 -20 -14 18 o 187.637 16.845  44.514    7.5496  44.953    12.434  44.258    9.5015  180.642 29.531  184.383 21.764  -3.741241      36.68383 
1 1 1 -20 -14 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -14 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -14 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -13 1  o 364.463 18.110  165.266   15.885  161.694   21.168  169.870   24.035  355.922 24.789  362.460 27.676  -6.537201      37.15453 
1 1 1 -20 -13 2  o 197.590 15.456  48.355    7.3143  0.0000    0.0000  48.355    7.3143  ?       ?       197.590 15.456  0.000000       15.45597 
1 1 1 -20 -13 3  o 252.388 14.059  78.391    8.5328  84.531    17.917  76.590    9.7040  254.048 29.777  248.667 16.253  5.381668       33.92365 
1 1 1 -20 -13 4  o 284.521 14.076  99.551    9.6391  99.852    14.626  99.321    12.816  281.442 21.693  282.113 18.927  -0.6709900     28.78889 
1 1 1 -20 -13 5  o 290.199 34.287  112.577   23.558  112.577   23.558  0.0000    0.0000  290.199 34.287  ?       ?       0.000000       34.28671 
1 1 1 -20 -13 6  o 62.414  23.055  4.0040    4.5928  1.1129    4.8898  25.658    13.382  54.251  22.577  135.317 38.898  -81.06685      44.97561 
1 1 1 -20 -13 7  o 315.395 15.045  122.613   11.423  104.489   23.209  128.406   13.122  278.528 35.306  321.890 16.945  -43.36172      39.16230 
1 1 1 -20 -13 8  o 167.413 12.610  34.474    5.0592  32.995    7.6085  35.647    6.7737  161.532 19.932  169.053 16.820  -7.520691      26.08066 
1 1 1 -20 -13 9  o 251.976 16.618  78.793    10.053  36.856    63.808  79.861    10.180  165.309 74.756  253.643 16.717  -88.33336      76.60280 
1 1 1 -20 -13 10 o 140.467 15.829  24.634    5.2747  18.501    9.2099  27.628    6.4345  116.595 31.832  148.039 18.399  -31.44389      36.76684 
1 1 1 -20 -13 11 o 118.006 15.399  17.446    4.2826  16.335    6.6675  18.227    5.5876  111.047 25.420  119.215 20.130  -8.167572      32.42540 
1 1 1 -20 -13 12 o 174.113 21.148  38.646    8.7075  38.646    8.7075  0.0000    0.0000  174.113 21.148  ?       ?       0.000000       21.14799 
1 1 1 -20 -13 13 o 397.136 18.597  197.434   17.781  198.958   25.334  195.956   24.962  391.070 26.998  388.310 26.791  2.759766       38.03526 
1 1 1 -20 -13 14 o 232.117 17.839  67.599    9.9199  74.517    16.146  63.404    12.573  236.902 28.823  221.488 23.890  15.41399       37.43628 
1 1 1 -20 -13 15 o 173.305 25.668  39.592    10.415  0.0000    0.0000  39.592    10.415  ?       ?       173.305 25.668  0.000000       25.66792 
1 1 1 -20 -13 16 o 173.803 16.009  37.878    6.6421  41.450    11.910  36.266    8.0019  174.826 29.251  168.260 20.095  6.565170       35.48889 
1 1 1 -20 -13 17 o 106.661 17.674  14.611    4.3919  13.789    6.3228  15.378    6.1050  100.787 25.860  107.061 24.192  -6.274452      35.41122 
1 1 1 -20 -13 18 o 148.544 22.731  28.988    7.8929  28.988    7.8929  0.0000    0.0000  148.544 22.731  ?       ?       0.000000       22.73070 
1 1 1 -20 -13 19 o 58.014  24.826  0.7703    6.1865  -1.0842   6.5451  16.315    18.949  55.535  24.609  111.178 45.155  -55.64373      51.42533 
1 1 1 -20 -13 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -13 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -13 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -12 1  o 162.545 16.497  32.878    6.3841  0.0000    0.0000  32.878    6.3841  ?       ?       162.545 16.497  0.000000       16.49672 
1 1 1 -20 -12 2  o 268.499 14.967  88.767    9.6633  85.378    12.572  93.661    15.107  261.264 20.085  272.153 23.213  -10.88916      30.69654 
1 1 1 -20 -12 3  o 151.645 19.135  28.931    6.8497  39.626    29.243  28.311    7.0458  162.115 58.435  149.712 19.993  12.40331       61.76057 
1 1 1 -20 -12 4  o 373.606 23.843  176.260   21.393  176.260   21.393  0.0000    0.0000  373.606 23.843  ?       ?       0.000000       23.84290 
1 1 1 -20 -12 5  o 221.526 20.707  61.608    10.946  59.213    13.355  66.509    19.106  214.656 26.320  221.565 37.025  -6.908813      45.42630 
1 1 1 -20 -12 6  o 86.624  19.859  9.6793    4.0643  14.052    6.6286  7.0452    5.1449  103.283 26.466  75.578  24.596  27.70552       36.13028 
1 1 1 -20 -12 7  o 198.874 16.843  49.096    8.0110  63.348    13.021  40.417    10.162  222.844 24.613  177.609 24.338  45.23589       34.61396 
1 1 1 -20 -12 8  o 300.742 20.820  113.325   15.024  0.0000    0.0000  113.325   15.024  ?       ?       300.742 20.820  0.000000       20.82040 
1 1 1 -20 -12 9  o 374.221 18.440  173.996   16.608  137.742   29.438  190.925   20.116  317.422 39.249  390.115 21.441  -72.69321      44.72318 
1 1 1 -20 -12 10 o 230.367 13.346  65.203    7.3905  70.986    11.433  61.052    9.6863  237.830 20.100  221.182 18.303  16.64781       27.18479 
1 1 1 -20 -12 11 o 190.682 20.608  45.944    9.3366  45.944    9.3366  0.0000    0.0000  190.682 20.608  ?       ?       0.000000       20.60846 
1 1 1 -20 -12 12 o 240.851 14.494  71.573    8.3891  73.333    16.558  70.965    9.7304  235.982 29.721  238.865 16.984  -2.883041      34.23158 
1 1 1 -20 -12 13 o 200.975 17.921  50.577    8.6043  55.546    13.526  47.199    11.152  205.678 27.963  191.038 24.761  14.64067       37.35005 
1 1 1 -20 -12 14 o 171.447 24.428  38.179    9.8256  0.0000    0.0000  38.179    9.8256  ?       ?       171.447 24.428  0.000000       24.42847 
1 1 1 -20 -12 15 o 56.914  21.243  3.2570    3.9185  8.0941    6.5043  0.5014    4.9093  80.787  27.682  52.365  22.253  28.42281       35.51764 
1 1 1 -20 -12 16 o 220.049 13.311  59.825    7.0386  67.897    11.022  54.266    9.1466  231.285 19.933  207.342 18.465  23.94275       27.17169 
1 1 1 -20 -12 17 o 89.348  23.573  10.652    5.1576  15.196    6.9339  5.0260    7.7165  105.636 27.068  73.925  29.223  31.71061       39.83284 
1 1 1 -20 -12 18 o 152.439 25.862  31.084    9.1780  30.871    10.979  31.579    16.722  148.522 31.593  141.888 44.138  6.634094       54.27906 
1 1 1 -20 -12 19 o 224.538 15.138  63.022    8.1581  49.319    15.574  68.204    9.5772  184.318 36.291  232.494 17.184  -48.17557      40.15384 
1 1 1 -20 -12 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -12 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -12 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -11 1  o 264.699 12.881  85.756    8.2069  72.618    17.505  89.457    9.2914  235.539 31.578  269.935 14.309  -34.39578      34.66860 
1 1 1 -20 -11 2  o 140.759 10.176  24.210    3.4347  27.082    5.7737  22.637    4.2731  147.544 16.491  135.506 13.230  12.03738       21.14181 
1 1 1 -20 -11 3  o 319.263 15.919  125.465   12.231  134.174   17.182  116.516   17.416  327.431 21.861  303.963 23.925  23.46786       32.40841 
1 1 1 -20 -11 4  o 339.398 36.310  152.738   29.290  152.738   29.290  0.0000    0.0000  339.398 36.310  ?       ?       0.000000       36.30975 
1 1 1 -20 -11 5  o 176.696 12.170  38.243    5.1597  34.944    7.9955  40.598    6.7542  166.699 20.284  181.260 15.586  -14.56102      25.58055 
1 1 1 -20 -11 6  o 261.644 16.156  84.422    10.156  61.991    31.873  86.956    10.714  198.453 60.799  265.326 16.813  -66.87317      63.08030 
1 1 1 -20 -11 7  o 424.295 27.622  229.693   28.141  0.0000    0.0000  229.693   28.141  ?       ?       424.295 27.622  0.000000       27.62202 
1 1 1 -20 -11 8  o 210.269 15.333  54.536    7.7300  52.983    13.540  55.286    9.4150  202.090 28.547  210.634 18.709  -8.543442      34.13142 
1 1 1 -20 -11 9  o 339.022 17.548  142.219   14.314  148.719   19.339  134.343   21.287  343.445 23.464  323.799 27.491  19.64548       36.14288 
1 1 1 -20 -11 10 o 250.580 21.402  78.929    12.823  78.929    12.823  0.0000    0.0000  250.580 21.402  ?       ?       0.000000       21.40182 
1 1 1 -20 -11 11 o 114.321 18.865  16.608    5.0253  33.865    60.288  16.487    5.0428  166.021 74.059  113.852 19.017  52.16864       76.46136 
1 1 1 -20 -11 12 o 291.555 14.866  104.741   10.429  98.185    15.791  109.813   13.890  277.911 23.763  296.399 19.520  -18.48782      30.75241 
1 1 1 -20 -11 13 o 215.491 20.983  58.687    10.778  0.0000    0.0000  58.687    10.778  ?       ?       215.491 20.983  0.000000       20.98281 
1 1 1 -20 -11 14 o 92.185  20.529  11.045    4.4515  10.095    6.6575  11.812    5.9866  88.292  27.905  94.469  25.611  -6.176857      37.87643 
1 1 1 -20 -11 15 o 280.088 15.603  97.253    10.509  108.783   21.136  93.467    12.112  285.600 31.158  273.128 18.477  12.47235       36.22452 
1 1 1 -20 -11 16 o 53.961  22.365  1.3180    4.7702  -4.2468   7.2887  5.4875    6.3090  53.803  24.688  71.932  26.934  -18.12888      36.53696 
1 1 1 -20 -11 17 o 140.018 27.782  26.456    9.0597  27.796    10.392  22.210    18.496  141.800 31.203  124.168 46.192  17.63210       55.74307 
1 1 1 -20 -11 18 o 274.892 15.002  94.013    9.9185  97.056    15.061  91.682    13.180  273.958 22.983  268.025 20.525  5.932800       30.81391 
1 1 1 -20 -11 19 o 175.669 13.942  38.423    5.8642  35.529    9.1145  40.466    7.6603  164.325 23.655  178.533 18.019  -14.20799      29.73647 
1 1 1 -20 -11 20 o 125.376 26.415  21.439    7.7429  0.0000    0.0000  21.439    7.7429  ?       ?       125.376 26.415  0.000000       26.41537 
1 1 1 -20 -11 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -11 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -11 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -10 1  o 117.640 11.034  16.980    3.0971  15.777    6.4624  17.338    3.5287  110.117 24.895  118.617 12.510  -8.499313      27.86183 
1 1 1 -20 -10 2  o 122.356 12.722  18.447    3.7031  22.418    6.6448  16.658    4.4599  132.824 21.453  115.386 16.477  17.43795       27.05029 
1 1 1 -20 -10 3  o 142.163 19.478  25.405    6.5095  25.405    6.5095  0.0000    0.0000  142.163 19.478  ?       ?       0.000000       19.47776 
1 1 1 -20 -10 4  o 107.366 17.885  14.551    4.4729  9.6382    7.3953  17.384    5.6167  88.625  29.520  116.849 20.666  -28.22416      36.03490 
1 1 1 -20 -10 5  o 283.677 14.165  98.605    9.6703  97.132    13.969  99.962    13.401  279.133 20.879  283.685 19.689  -4.551208      28.69849 
1 1 1 -20 -10 6  o 109.087 23.277  15.384    5.9435  0.0000    0.0000  15.384    5.9435  ?       ?       109.087 23.277  0.000000       23.27740 
1 1 1 -20 -10 7  o 218.927 13.783  58.791    7.2477  63.915    16.581  57.580    8.0584  221.073 31.995  216.186 15.543  4.886978       35.57107 
1 1 1 -20 -10 8  o 141.132 15.223  24.681    5.1051  21.224    12.437  25.382    5.5984  125.441 37.888  142.817 16.543  -17.37621      41.34178 
1 1 1 -20 -10 9  o 154.705 28.755  31.336    10.345  31.336    10.345  0.0000    0.0000  154.705 28.755  ?       ?       0.000000       28.75492 
1 1 1 -20 -10 10 o 201.827 21.791  51.344    10.450  52.410    66.017  51.317    10.583  184.291 79.993  201.653 22.100  -17.36140      82.98978 
1 1 1 -20 -10 11 o 116.893 15.196  17.040    4.1869  16.426    6.9039  17.397    5.2658  111.803 26.061  117.038 19.309  -5.234406      32.43477 
1 1 1 -20 -10 12 o 307.843 17.567  117.484   13.002  0.0000    0.0000  117.484   13.002  ?       ?       307.843 17.567  0.000000       17.56686 
1 1 1 -20 -10 13 o 239.344 17.273  71.180    9.9139  66.835    17.448  73.251    12.048  223.569 33.345  241.255 20.890  -17.68645      39.34834 
1 1 1 -20 -10 14 o 179.227 17.610  40.173    7.5215  46.731    12.195  36.146    9.5555  189.033 27.529  167.293 24.375  21.73993       36.76979 
1 1 1 -20 -10 15 o 174.814 17.547  38.292    7.3054  90.641    60.161  37.508    7.3598  200.405 80.794  172.875 17.893  27.52975       82.75193 
1 1 1 -20 -10 16 o 85.816  27.937  9.4698    6.6373  9.4698    6.6373  0.0000    0.0000  85.816  27.937  ?       ?       0.000000       27.93680 
1 1 1 -20 -10 17 o 103.325 20.332  13.880    4.8911  13.950    7.2817  13.822    6.6023  101.440 28.540  101.303 26.644  0.1374893      39.04404 
1 1 1 -20 -10 18 o 71.218  21.648  6.5441    4.0513  10.956    6.7596  4.0708    5.0611  90.525  28.046  63.543  24.052  26.98179       36.94687 
1 1 1 -20 -10 19 o 53.940  23.349  -0.0162   5.5933  0.0000    0.0000  -0.0162   5.5933  ?       ?       53.940  23.349  0.000000       23.34889 
1 1 1 -20 -10 20 o 57.831  21.832  3.3710    4.1635  -1.9174   7.8671  5.4285    4.9071  59.425  26.613  67.660  23.988  -8.234489      35.82860 
1 1 1 -20 -10 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -10 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -10 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -9  1  o 69.934  16.098  6.2284    2.6615  13.625    4.9285  3.1835    3.1623  103.259 20.493  54.312  19.257  48.94723       28.12099 
1 1 1 -20 -9  2  o 283.922 25.552  101.734   17.327  101.734   17.327  0.0000    0.0000  283.922 25.552  ?       ?       0.000000       25.55184 
1 1 1 -20 -9  3  o 360.022 15.866  159.047   13.757  154.880   20.196  162.654   18.790  351.653 23.931  361.597 21.623  -9.943909      32.25308 
1 1 1 -20 -9  4  o 276.080 14.829  93.442    9.8477  106.717   18.677  88.331    11.589  290.158 26.971  267.407 18.058  22.75064       32.45814 
1 1 1 -20 -9  5  o 122.912 15.773  18.790    4.5727  0.0000    0.0000  18.790    4.5727  ?       ?       122.912 15.773  0.000000       15.77315 
1 1 1 -20 -9  6  o 267.782 21.257  89.395    13.630  106.593   36.675  86.638    14.681  267.887 58.362  262.726 23.391  5.161407       62.87469 
1 1 1 -20 -9  7  o 34.837  16.410  -3.8402   3.5672  1.5284    9.7175  -4.6763   3.8350  74.415  31.452  35.119  16.682  39.29665       35.60191 
1 1 1 -20 -9  8  o 247.101 23.646  76.887    13.934  76.887    13.934  0.0000    0.0000  247.101 23.646  ?       ?       0.000000       23.64579 
1 1 1 -20 -9  9  o 213.034 20.733  56.778    10.529  51.681    15.749  60.897    14.158  197.353 34.298  217.902 27.525  -20.54861      43.97714 
1 1 1 -20 -9  10 o 78.610  23.299  7.8629    4.7372  -0.8576   8.6623  11.584    5.6583  66.041  28.817  94.347  24.594  -28.30595      37.88505 
1 1 1 -20 -9  11 o 184.445 15.438  42.023    6.8116  0.0000    0.0000  42.023    6.8116  ?       ?       184.445 15.438  0.000000       15.43839 
1 1 1 -20 -9  12 o 131.581 17.192  21.686    5.3310  20.996    37.563  21.700    5.3855  144.671 61.520  131.574 17.379  13.09666       63.92730 
1 1 1 -20 -9  13 o 198.229 18.867  49.143    8.9206  36.273    16.259  54.687    10.670  159.940 41.688  208.140 21.545  -48.19949      46.92663 
1 1 1 -20 -9  14 o 266.509 13.575  87.261    8.7054  77.850    15.481  91.613    10.528  245.728 26.515  272.138 16.095  -26.41011      31.01793 
1 1 1 -20 -9  15 o 103.065 34.282  13.921    9.9746  13.921    9.9746  0.0000    0.0000  103.065 34.282  ?       ?       0.000000       34.28201 
1 1 1 -20 -9  16 o 157.110 17.564  31.021    6.5483  36.044    11.982  28.882    7.8195  163.038 31.581  149.754 22.308  13.28439       38.66551 
1 1 1 -20 -9  17 o 164.298 17.390  33.949    6.7933  11.813    39.873  34.611    6.8941  130.769 59.120  165.875 17.478  -35.10558      61.64914 
1 1 1 -20 -9  18 o 111.289 28.952  16.963    7.8516  0.0000    0.0000  16.963    7.8516  ?       ?       111.289 28.952  0.000000       28.95191 
1 1 1 -20 -9  19 o 136.160 18.417  23.681    5.8989  22.587    8.8191  24.566    7.9353  128.061 29.178  135.721 25.143  -7.660477      38.51711 
1 1 1 -20 -9  20 o 67.188  21.767  5.7074    4.0319  2.9560    6.7922  7.2044    5.0101  65.687  26.900  74.808  24.266  -9.120583      36.22746 
1 1 1 -20 -9  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -9  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -9  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -8  1  o 181.741 24.827  41.879    10.609  41.879    10.609  0.0000    0.0000  181.741 24.827  ?       ?       0.000000       24.82695 
1 1 1 -20 -8  2  o 85.501  13.991  9.1416    2.7881  5.3032    5.8340  10.278    3.1741  71.328  26.044  90.561  15.045  -19.23324      30.07766 
1 1 1 -20 -8  3  o 223.896 11.022  61.049    5.9393  70.105    10.098  56.259    7.3439  238.389 17.671  214.261 14.279  24.12773       22.71897 
1 1 1 -20 -8  4  o 79.454  22.632  8.0324    4.5503  0.0000    0.0000  8.0324    4.5503  ?       ?       79.454  22.632  0.000000       22.63175 
1 1 1 -20 -8  5  o 110.031 16.869  15.165    4.3384  15.902    8.7983  14.928    4.9868  110.310 31.486  108.472 19.771  1.838020       37.17862 
1 1 1 -20 -8  6  o 398.312 15.279  194.258   14.665  215.632   22.954  179.515   19.063  416.063 22.940  380.568 20.828  35.49551       30.98497 
1 1 1 -20 -8  7  o 241.050 19.530  72.093    11.268  80.562    16.483  64.663    15.439  251.658 27.580  224.491 29.177  27.16742       40.14906 
1 1 1 -20 -8  8  o 254.814 17.368  80.115    10.621  83.233    14.210  76.168    15.987  257.650 23.089  244.466 27.568  13.18436       35.95953 
1 1 1 -20 -8  9  o 73.063  21.744  6.7298    4.1193  4.2734    10.357  7.1915    4.4897  81.808  33.324  75.554  22.752  6.254005       40.35032 
1 1 1 -20 -8  10 o 302.291 16.299  112.471   11.851  116.037   18.970  110.188   15.177  302.533 26.232  297.193 21.294  5.339355       33.78733 
1 1 1 -20 -8  11 o 168.966 18.922  35.684    7.5864  -49.7316  39.406  38.972    7.7310  102.364 49.822  176.829 18.377  -74.46422      53.10283 
1 1 1 -20 -8  12 o 53.392  21.521  1.7386    4.2678  0.7858    10.629  1.9217    4.6600  75.648  32.460  55.781  22.487  19.86662       39.48857 
1 1 1 -20 -8  13 o 178.009 15.497  39.207    6.5937  38.176    11.058  39.776    8.2137  171.237 27.693  178.092 19.418  -6.855865      33.82264 
1 1 1 -20 -8  14 o 120.177 32.867  19.564    9.8090  19.564    9.8090  0.0000    0.0000  120.177 32.867  ?       ?       0.000000       32.86747 
1 1 1 -20 -8  15 o 145.357 18.692  26.652    6.4077  12.980    12.737  31.285    7.4143  103.961 38.394  157.202 19.987  -53.24068      43.28523 
1 1 1 -20 -8  16 o 35.100  17.125  -8.4263   4.7371  -9.4512   10.547  -8.1673   5.3021  60.179  28.306  38.588  18.661  21.59132       33.90432 
1 1 1 -20 -8  17 o 249.838 18.653  78.373    11.169  0.0000    0.0000  78.373    11.169  ?       ?       249.838 18.653  0.000000       18.65252 
1 1 1 -20 -8  18 o 65.363  23.788  4.7141    4.8611  3.3371    10.101  5.1291    5.5455  77.098  32.295  68.675  25.339  8.423302       41.04916 
1 1 1 -20 -8  19 o 109.598 18.947  15.501    4.8319  2.1414    10.035  19.533    5.5132  74.266  31.696  123.249 19.150  -48.98341      37.03146 
1 1 1 -20 -8  20 o 119.614 23.668  19.045    6.5927  17.552    11.073  19.864    8.2057  110.852 36.083  119.922 28.721  -9.070305      46.11841 
1 1 1 -20 -8  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -8  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -8  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -7  1  o 154.379 11.407  29.110    4.2215  24.370    7.7732  31.093    5.0275  138.249 24.169  159.273 13.193  -21.02409      27.53536 
1 1 1 -20 -7  2  o 225.548 12.594  62.076    6.8307  66.316    11.398  59.700    8.5325  231.113 20.646  220.410 16.147  10.70345       26.21018 
1 1 1 -20 -7  3  o 118.500 18.936  17.654    5.2352  0.0000    0.0000  17.654    5.2352  ?       ?       118.500 18.936  0.000000       18.93642 
1 1 1 -20 -7  4  o 174.677 11.459  37.227    4.8056  40.220    7.6813  35.302    6.1601  180.272 17.885  169.383 15.226  10.88863       23.48833 
1 1 1 -20 -7  5  o 270.693 16.922  90.058    11.003  98.261    16.741  83.817    14.600  279.923 25.036  258.919 23.617  21.00421       34.41697 
1 1 1 -20 -7  6  o 227.055 16.299  63.393    8.8753  71.612    11.488  51.224    13.979  240.331 19.980  199.554 29.938  40.77753       35.99253 
1 1 1 -20 -7  7  o 239.575 17.464  70.760    10.031  78.899    11.799  49.532    19.055  252.410 19.513  190.469 42.517  61.94067       46.78081 
1 1 1 -20 -7  8  o 193.084 15.156  45.843    7.0083  60.462    12.839  39.639    8.3643  218.888 24.729  178.278 19.765  40.61014       31.65740 
1 1 1 -20 -7  9  o 301.806 15.090  111.667   10.960  103.262   16.894  117.776   14.403  286.535 24.662  308.432 19.442  -21.89691      31.40338 
1 1 1 -20 -7  10 o 76.904  25.324  7.1700    5.4469  0.0000    0.0000  7.1700    5.4469  ?       ?       76.904  25.324  0.000000       25.32418 
1 1 1 -20 -7  11 o 115.652 21.665  17.121    5.8268  26.803    11.437  13.727    6.7715  141.314 33.949  102.438 27.003  38.87622       43.37852 
1 1 1 -20 -7  12 o 114.704 16.754  16.500    4.5027  23.357    9.7900  14.660    5.0709  132.431 31.146  107.078 20.359  25.35227       37.21029 
1 1 1 -20 -7  13 o 229.455 24.862  67.012    13.553  67.012    13.553  0.0000    0.0000  229.455 24.862  ?       ?       0.000000       24.86200 
1 1 1 -20 -7  14 o 136.372 16.662  23.241    5.3719  25.725    13.001  22.730    5.8990  136.280 38.060  134.256 18.707  2.024307       42.40887 
1 1 1 -20 -7  15 o 289.249 17.671  103.956   12.281  106.782   17.129  100.966   17.617  289.276 24.765  280.253 26.346  9.023804       36.15820 
1 1 1 -20 -7  16 o 147.364 17.402  27.263    6.0719  0.0000    0.0000  27.263    6.0719  ?       ?       147.364 17.402  0.000000       17.40196 
1 1 1 -20 -7  17 o 382.848 18.485  183.242   17.035  188.029   25.506  179.388   22.889  379.506 28.037  373.004 25.572  6.501953       37.94711 
1 1 1 -20 -7  18 o 98.261  20.510  12.588    4.7082  24.576    12.770  10.702    5.0649  130.566 38.137  89.922  23.183  40.64453       44.63062 
1 1 1 -20 -7  19 o 217.850 21.780  60.993    11.302  68.826    17.643  55.541    14.718  222.621 33.895  201.618 31.247  21.00229       46.10054 
1 1 1 -20 -7  20 o 218.909 26.859  63.802    13.898  66.754    18.431  59.911    21.160  215.849 36.679  195.747 45.623  20.10168       58.53935 
1 1 1 -20 -7  21 o 129.677 62.789  3.0763    60.481  3.0763    60.481  0.0000    0.0000  129.677 62.789  ?       ?       0.000000       62.78864 
1 1 1 -20 -7  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -7  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -6  1  o 288.007 15.044  101.433   10.424  98.523    14.014  105.038   15.598  282.215 20.712  290.863 22.384  -8.648773      30.49673 
1 1 1 -20 -6  2  o 256.853 14.560  80.656    8.9919  0.0000    0.0000  80.656    8.9919  ?       ?       256.853 14.560  0.000000       14.56022 
1 1 1 -20 -6  3  o 366.795 16.214  164.658   14.322  158.707   21.247  169.613   19.390  356.835 24.818  370.266 21.788  -13.43127      33.02436 
1 1 1 -20 -6  4  o 129.749 16.094  20.866    4.9333  23.802    8.0909  19.129    6.2241  136.357 25.515  122.833 21.786  13.52384       33.55072 
1 1 1 -20 -6  5  o 212.054 13.649  54.975    6.9506  70.323    13.197  49.083    8.1767  237.293 23.337  199.572 17.136  37.72191       28.95303 
1 1 1 -20 -6  6  o 156.815 29.855  31.867    10.890  31.867    10.890  0.0000    0.0000  156.815 29.855  ?       ?       0.000000       29.85453 
1 1 1 -20 -6  7  o 56.360  21.080  2.9978    3.8623  2.5606    7.6814  3.1457    4.4682  69.936  28.619  59.350  22.568  10.58615       36.44669 
1 1 1 -20 -6  8  o 92.622  21.655  11.020    4.7551  4.4842    9.5226  13.191    5.4883  80.210  32.212  101.221 22.985  -21.01080      39.57158 
1 1 1 -20 -6  9  f 315.891 25.303  125.414   19.136  0.0000    0.0000  125.414   19.136  ?       ?       315.891 25.303  0.000000       25.30324 
1 1 1 -20 -6  10 o 78.713  21.453  7.9305    4.1872  6.9909    9.3806  8.1643    4.6792  85.403  32.645  80.032  23.000  5.371468       39.93328 
1 1 1 -20 -6  11 o 158.758 16.549  31.252    6.2500  26.407    9.4766  34.982    8.3146  142.126 28.610  166.749 21.127  -24.62263      35.56514 
1 1 1 -20 -6  12 o 138.823 27.881  25.194    9.0194  25.194    9.0194  0.0000    0.0000  138.823 27.881  ?       ?       0.000000       27.88059 
1 1 1 -20 -6  13 o 319.385 18.717  126.516   14.369  120.886   25.193  129.231   17.493  302.277 35.178  320.792 22.735  -18.51401      41.88504 
1 1 1 -20 -6  14 o 50.236  20.530  1.2742    3.9459  2.0051    6.6802  0.8825    4.8902  64.282  26.537  53.726  22.485  10.55565       34.78247 
1 1 1 -20 -6  15 o 150.312 20.592  28.666    7.2764  0.0000    0.0000  28.666    7.2764  ?       ?       150.312 20.592  0.000000       20.59221 
1 1 1 -20 -6  16 o 138.560 15.382  23.925    5.0589  22.258    9.6885  24.550    5.9318  127.964 31.561  139.589 18.022  -11.62488      36.34396 
1 1 1 -20 -6  17 o 214.885 17.517  57.727    9.0087  74.192    17.400  51.697    10.530  235.546 31.377  201.273 22.030  34.27249       38.33818 
1 1 1 -20 -6  18 o 151.533 16.790  28.858    6.0393  50.318    13.780  23.757    6.7189  193.177 30.563  135.713 21.200  57.46428       37.19611 
1 1 1 -20 -6  19 o 263.451 36.757  97.903    22.743  97.903    22.743  0.0000    0.0000  263.451 36.757  ?       ?       0.000000       36.75684 
1 1 1 -20 -6  20 o 81.776  18.052  8.7036    3.4683  9.2417    10.813  8.6419    3.6618  90.269  34.908  81.261  19.006  9.008118       39.74651 
1 1 1 -20 -6  21 o 175.580 14.236  38.466    5.9829  40.355    12.607  37.917    6.7971  169.633 31.955  173.387 16.434  -3.754028      35.93305 
1 1 1 -20 -6  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -6  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -5  1  o 295.874 37.513  113.431   26.195  0.0000    0.0000  113.431   26.195  ?       ?       295.874 37.513  0.000000       37.51317 
1 1 1 -20 -5  2  o 231.819 11.545  65.397    6.4412  63.225    10.143  66.865    8.3384  226.441 18.720  233.805 14.849  -7.363205      23.89450 
1 1 1 -20 -5  3  o 249.455 13.085  75.869    7.8529  77.447    16.189  75.383    8.9803  247.951 27.506  248.256 15.054  -0.3045502     31.35584 
1 1 1 -20 -5  4  o 145.061 12.205  25.742    4.2346  21.065    7.9333  27.606    5.0076  127.947 26.553  149.955 13.994  -22.00796      30.01522 
1 1 1 -20 -5  5  o 117.772 28.652  18.014    8.0679  18.014    8.0679  0.0000    0.0000  117.772 28.652  ?       ?       0.000000       28.65240 
1 1 1 -20 -5  6  o 297.684 14.152  108.189   10.142  107.826   17.790  108.363   12.344  293.584 25.348  297.106 17.284  -3.521393      30.67947 
1 1 1 -20 -5  7  o 201.106 14.755  49.584    7.1139  52.199    11.148  47.788    9.2396  204.191 23.015  196.206 19.775  7.984283       30.34385 
1 1 1 -20 -5  8  o 173.699 17.188  37.303    7.1132  0.0000    0.0000  37.303    7.1132  ?       ?       173.699 17.188  0.000000       17.18756 
1 1 1 -20 -5  9  o 203.883 14.534  50.988    7.1071  44.636    11.005  55.533    9.3087  187.766 24.889  211.843 18.383  -24.07773      30.94184 
1 1 1 -20 -5  10 o 256.034 13.609  80.175    8.3821  58.398    15.715  88.834    9.9095  212.124 31.653  269.086 15.317  -56.96222      35.16431 
1 1 1 -20 -5  11 o 338.523 24.624  144.013   19.987  144.013   19.987  0.0000    0.0000  338.523 24.624  ?       ?       0.000000       24.62379 
1 1 1 -20 -5  12 o 299.744 18.698  111.256   13.463  119.272   19.220  103.534   18.865  306.763 26.203  284.830 27.787  21.93326       38.19281 
1 1 1 -20 -5  13 o 55.960  22.554  1.9311    4.6867  0.2524    9.2832  2.5053    5.4294  70.298  30.253  60.849  24.362  9.448727       38.84222 
1 1 1 -20 -5  14 o 276.736 16.873  94.687    11.220  0.0000    0.0000  94.687    11.220  ?       ?       276.736 16.873  0.000000       16.87329 
1 1 1 -20 -5  15 o 365.284 18.266  165.695   16.057  192.372   36.642  159.355   17.864  373.410 41.337  356.718 20.833  16.69122       46.29038 
1 1 1 -20 -5  16 o 381.664 20.665  182.787   18.971  189.871   27.438  176.300   26.257  381.101 30.066  367.351 29.864  13.75009       42.37692 
1 1 1 -20 -5  17 o 179.575 15.208  40.045    6.5314  49.866    13.591  37.096    7.4479  193.407 30.084  171.736 18.242  21.67079       35.18292 
1 1 1 -20 -5  18 o 186.906 27.639  46.262    12.096  46.262    12.096  0.0000    0.0000  186.906 27.639  ?       ?       0.000000       27.63888 
1 1 1 -20 -5  19 o 62.204  19.039  4.9040    3.1265  20.118    8.8769  2.7495    3.3405  120.565 30.484  52.514  19.612  68.05067       36.24800 
1 1 1 -20 -5  20 o 85.548  23.265  9.7469    4.9309  9.6964    9.2972  9.7667    5.8163  89.050  32.818  85.638  25.919  3.411728       41.81886 
1 1 1 -20 -5  21 o 102.688 21.593  13.964    5.1830  0.0000    0.0000  13.964    5.1830  ?       ?       102.688 21.593  0.000000       21.59260 
1 1 1 -20 -5  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -5  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -4  1  o 301.545 15.916  111.179   11.546  138.943   17.286  88.818    15.514  335.530 21.452  267.069 24.327  68.46100       32.43488 
1 1 1 -20 -4  2  o 216.108 12.058  56.879    6.2660  54.396    13.754  57.529    7.0389  207.275 28.217  217.103 13.496  -9.827820      31.27841 
1 1 1 -20 -4  3  o 318.069 15.341  123.567   11.746  124.303   18.191  123.040   15.382  316.374 23.995  316.020 20.268  0.3546143      31.40921 
1 1 1 -20 -4  4  o 132.821 26.387  22.621    8.1631  22.621    8.1631  0.0000    0.0000  132.821 26.387  ?       ?       0.000000       26.38735 
1 1 1 -20 -4  5  o 176.034 14.807  38.013    6.2347  40.373    8.8076  35.642    8.8268  180.156 20.621  168.721 22.208  11.43500       30.30599 
1 1 1 -20 -4  6  o 478.842 17.835  281.022   20.582  320.060   33.129  256.484   26.265  506.086 27.215  454.638 24.015  51.44855       36.29567 
1 1 1 -20 -4  7  o 286.883 19.886  101.611   13.688  0.0000    0.0000  101.611   13.688  ?       ?       286.883 19.886  0.000000       19.88593 
1 1 1 -20 -4  8  o 454.002 20.026  254.115   21.896  246.906   32.335  260.220   29.757  441.473 30.526  455.471 27.185  -13.99814      40.87635 
1 1 1 -20 -4  9  o 513.235 20.727  325.495   25.629  350.121   36.942  302.643   35.587  526.432 29.181  488.468 30.326  37.96457       42.08603 
1 1 1 -20 -4  10 o 139.381 17.760  24.220    5.8408  16.552    10.371  27.781    7.0684  112.823 34.702  148.784 20.199  -35.96056      40.15240 
1 1 1 -20 -4  11 o 176.317 18.323  38.649    7.6860  37.243    10.160  40.530    11.753  170.809 25.410  177.185 28.436  -6.375977      38.13505 
1 1 1 -20 -4  12 o 77.807  23.397  7.6526    4.7503  6.1236    8.6409  8.3149    5.6868  81.205  31.257  81.598  25.791  -0.3930664     40.52371 
1 1 1 -20 -4  13 o 175.679 14.700  38.044    6.1778  41.231    11.519  36.757    7.3194  178.568 27.611  171.802 17.909  6.766357       32.91041 
1 1 1 -20 -4  14 o 179.453 19.262  40.327    8.2145  0.0000    0.0000  40.327    8.2145  ?       ?       179.453 19.262  0.000000       19.26151 
1 1 1 -20 -4  15 o 368.605 16.343  167.749   14.507  152.370   25.159  175.408   17.756  341.711 30.828  375.082 19.677  -33.37045      36.57285 
1 1 1 -20 -4  16 o 172.848 18.166  37.453    7.4674  57.710    13.345  28.218    9.0101  210.881 26.818  146.702 26.411  64.17979       37.63951 
1 1 1 -20 -4  17 o 81.025  32.012  5.9353    9.2557  5.9353    9.2557  0.0000    0.0000  81.025  32.012  ?       ?       0.000000       32.01239 
1 1 1 -20 -4  18 o 55.593  18.755  3.6562    2.9841  9.7160    8.5128  2.8073    3.1863  88.839  31.585  52.254  19.220  36.58424       36.97360 
1 1 1 -20 -4  19 o 156.797 16.396  30.895    6.1150  30.290    10.287  31.225    7.6042  149.033 29.635  155.870 20.720  -6.837128      36.16053 
1 1 1 -20 -4  20 o 199.588 17.440  50.234    8.3193  0.0000    0.0000  50.234    8.3193  ?       ?       199.588 17.440  0.000000       17.44026 
1 1 1 -20 -4  21 o 68.545  24.609  5.5029    5.1802  3.7557    11.241  5.9740    5.8370  79.684  33.760  71.635  26.067  8.048386       42.65199 
1 1 1 -20 -4  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -4  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -3  1  o 521.692 20.866  334.522   26.227  350.894   37.743  319.236   36.471  529.561 29.640  504.781 30.063  24.77930       42.21779 
1 1 1 -20 -3  2  o 344.960 15.037  145.162   12.493  155.498   18.776  136.952   16.734  354.969 22.018  333.416 20.894  21.55270       30.35403 
1 1 1 -20 -3  3  o 542.402 31.935  370.376   41.633  370.376   41.633  0.0000    0.0000  542.402 31.935  ?       ?       0.000000       31.93492 
1 1 1 -20 -3  4  o 247.219 14.138  74.600    8.4031  78.126    12.565  71.748    11.303  251.405 20.890  241.205 19.578  10.19989       28.63023 
1 1 1 -20 -3  5  o 269.234 13.535  88.376    8.7692  86.376    12.601  90.254    12.211  264.655 19.867  270.858 18.791  -6.202545      27.34545 
1 1 1 -20 -3  6  o 475.961 28.252  283.657   32.318  0.0000    0.0000  283.657   32.318  ?       ?       475.961 28.252  0.000000       28.25246 
1 1 1 -20 -3  7  o 138.452 16.549  23.742    5.4221  17.685    8.1645  28.522    7.2524  116.623 29.095  151.027 20.413  -34.40404      35.54154 
1 1 1 -20 -3  8  f 527.091 21.526  343.279   27.334  369.100   39.831  320.293   37.581  540.274 30.663  502.848 31.109  37.42621       43.68014 
1 1 1 -20 -3  9  o 467.872 24.763  273.120   27.872  273.774   32.601  271.345   53.734  465.540 29.152  443.992 51.058  21.54874       58.79474 
1 1 1 -20 -3  10 o 170.911 22.660  36.812    9.1198  36.812    9.1198  0.0000    0.0000  170.911 22.660  ?       ?       0.000000       22.65986 
1 1 1 -20 -3  11 o 150.629 14.498  27.967    5.2072  42.138    9.3903  21.675    6.2574  183.203 21.648  130.977 20.457  52.22618       29.78508 
1 1 1 -20 -3  12 o 278.101 19.151  95.888    12.780  69.342    16.995  130.428   19.386  231.113 31.260  321.617 25.167  -90.50395      40.13202 
1 1 1 -20 -3  13 o 102.517 22.666  13.597    5.4607  0.0000    0.0000  13.597    5.4607  ?       ?       102.517 22.666  0.000000       22.66646 
1 1 1 -20 -3  14 o 129.038 19.855  21.102    5.9873  35.149    11.416  15.771    7.0321  163.296 30.064  109.438 26.827  53.85724       40.29270 
1 1 1 -20 -3  15 o 102.372 30.411  13.856    8.0632  11.429    10.329  17.641    12.902  97.384  34.774  115.512 38.997  -18.12794      52.24906 
1 1 1 -20 -3  16 o 225.624 22.535  64.667    12.111  64.667    12.111  0.0000    0.0000  225.624 22.535  ?       ?       0.000000       22.53530 
1 1 1 -20 -3  17 o 109.627 18.671  15.360    4.7646  29.464    9.2252  10.229    5.5641  149.507 26.530  88.180  24.996  61.32692       36.45052 
1 1 1 -20 -3  18 o 191.122 14.110  45.244    6.4646  72.627    14.177  38.055    7.2637  236.436 25.225  173.971 17.533  62.46487       30.71993 
1 1 1 -20 -3  19 o 295.805 20.271  111.066   14.389  0.0000    0.0000  111.066   14.389  ?       ?       295.805 20.271  0.000000       20.27128 
1 1 1 -20 -3  20 o 169.027 18.724  36.365    7.5129  48.136    13.801  31.408    8.9562  186.648 31.765  153.942 24.952  32.70537       40.39299 
1 1 1 -20 -3  21 o 92.008  35.685  9.9877    11.325  -12.2110  25.418  15.486    12.650  91.473  43.303  105.570 38.381  -14.09659      57.86399 
1 1 1 -20 -3  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -2  1  o 178.572 16.734  39.219    7.1301  37.221    11.175  40.591    9.2596  171.106 28.022  180.593 21.670  -9.486755      35.42355 
1 1 1 -20 -2  2  o 324.863 21.567  130.138   16.819  130.138   16.819  0.0000    0.0000  324.863 21.567  ?       ?       0.000000       21.56696 
1 1 1 -20 -2  3  o 342.510 15.432  143.169   12.728  164.171   24.044  134.992   15.003  362.603 27.675  331.683 18.813  30.92035       33.46410 
1 1 1 -20 -2  4  o 396.005 16.670  191.670   15.901  196.502   21.374  185.681   23.797  399.055 22.274  386.509 25.647  12.54599       33.96920 
1 1 1 -20 -2  5  o 178.263 18.054  39.241    7.6629  0.0000    0.0000  39.241    7.6629  ?       ?       178.263 18.054  0.000000       18.05409 
1 1 1 -20 -2  6  o 265.225 18.094  86.460    11.516  88.326    17.431  85.014    15.341  264.997 27.652  261.015 24.637  3.981598       37.03547 
1 1 1 -20 -2  7  o 312.819 14.655  119.495   11.037  115.645   15.162  123.835   16.097  306.002 20.645  316.509 21.187  -10.50714      29.58207 
1 1 1 -20 -2  8  o 701.634 25.116  612.561   42.475  662.618   56.610  548.082   64.250  722.528 32.537  647.360 41.326  75.16821       52.59727 
1 1 1 -20 -2  9  o 331.858 30.652  140.197   24.280  140.197   24.280  0.0000    0.0000  331.858 30.652  ?       ?       0.000000       30.65156 
1 1 1 -20 -2  10 o 263.643 13.387  84.925    8.4930  91.224    12.328  79.236    11.717  271.677 18.914  252.976 19.331  18.70036       27.04510 
1 1 1 -20 -2  11 o 225.939 13.342  62.464    7.2454  44.548    11.575  74.006    9.2907  186.777 26.404  245.367 15.767  -58.59013      30.75382 
1 1 1 -20 -2  12 o 197.349 23.240  49.167    10.860  0.0000    0.0000  49.167    10.860  ?       ?       197.349 23.240  0.000000       23.23962 
1 1 1 -20 -2  13 o 231.490 12.617  65.555    7.0247  65.932    11.436  65.327    8.9023  229.562 20.861  230.126 16.126  -0.5641022     26.36709 
1 1 1 -20 -2  14 o 330.859 16.751  135.132   13.337  128.443   20.952  139.689   17.292  316.565 27.693  334.008 21.559  -17.44263      35.09578 
1 1 1 -20 -2  15 o 200.997 24.180  51.629    11.498  51.629    11.498  0.0000    0.0000  200.997 24.180  ?       ?       0.000000       24.17995 
1 1 1 -20 -2  16 o 68.119  19.448  5.9339    3.3562  13.125    8.9235  4.7490    3.6222  100.117 32.378  62.684  20.652  37.43311       38.40317 
1 1 1 -20 -2  17 o 73.049  22.310  6.8134    4.2960  20.935    9.9952  3.6135    4.7579  123.189 32.962  61.364  23.299  61.82506       40.36459 
1 1 1 -20 -2  18 f 320.542 26.964  134.344   20.673  0.0000    0.0000  134.344   20.673  ?       ?       320.542 26.964  0.000000       26.96423 
1 1 1 -20 -2  19 o 185.646 13.927  42.757    6.1965  59.546    11.098  35.152    7.4693  215.443 21.628  166.295 18.942  49.14871       28.75045 
1 1 1 -20 -2  20 o 105.889 18.018  14.426    4.4412  16.956    9.1754  13.651    5.0754  109.835 32.393  101.804 21.334  8.031395       38.78743 
1 1 1 -20 -2  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -2  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -1  1  o 145.569 24.938  26.836    8.4490  26.836    8.4490  0.0000    0.0000  145.569 24.938  ?       ?       0.000000       24.93791 
1 1 1 -20 -1  2  o 1030.07 43.004  1368.91   106.709 1304.79   151.044 1432.80   150.774 966.520 65.111  1020.38 61.490  -53.86035      89.55718 
1 1 1 -20 -1  3  o 477.422 22.168  280.731   25.482  281.329   40.987  280.354   32.533  470.133 36.395  474.012 28.561  -3.879730      46.26377 
1 1 1 -20 -1  4  o 153.758 23.902  29.801    8.5847  0.0000    0.0000  29.801    8.5847  ?       ?       153.758 23.902  0.000000       23.90237 
1 1 1 -20 -1  5  o 313.111 17.128  120.066   12.898  108.057   21.023  127.315   16.333  292.564 30.198  321.254 21.177  -28.69009      36.88334 
1 1 1 -20 -1  6  o 210.552 21.660  55.094    10.853  50.155    13.387  64.566    18.539  198.622 28.754  223.146 35.608  -24.52356      45.76834 
1 1 1 -20 -1  7  o 208.981 14.104  53.414    7.0741  47.426    10.101  59.179    9.9107  195.047 21.824  218.919 18.938  -23.87216      28.89469 
1 1 1 -20 -1  8  o 135.098 27.581  23.573    8.6912  23.573    8.6912  0.0000    0.0000  135.098 27.581  ?       ?       0.000000       27.58116 
1 1 1 -20 -1  9  o 532.192 24.797  353.151   31.772  367.487   51.381  344.275   40.429  529.154 40.528  519.660 32.386  9.493530       51.87843 
1 1 1 -20 -1  10 o 385.974 18.353  183.497   17.053  144.894   22.454  236.101   26.212  338.502 27.718  434.259 25.109  -95.75732      37.39993 
1 1 1 -20 -1  11 o 122.691 21.301  19.140    6.0806  0.0000    0.0000  19.140    6.0806  ?       ?       122.691 21.301  0.000000       21.30059 
1 1 1 -20 -1  12 o 204.228 14.640  51.265    7.1702  48.587    11.831  52.819    9.0142  195.206 25.731  206.300 18.288  -11.09465      31.56816 
1 1 1 -20 -1  13 o 468.972 20.329  273.275   22.962  261.588   32.999  284.245   31.971  450.893 30.493  472.202 28.172  -21.30911      41.51552 
1 1 1 -20 -1  14 o 187.393 16.718  43.571    7.4840  48.940    12.360  40.464    9.4040  194.698 27.023  178.661 22.285  16.03642       35.02655 
1 1 1 -20 -1  15 o 193.680 17.733  46.772    8.1999  49.551    10.427  42.268    13.275  197.652 22.237  177.841 32.099  19.81116       39.04890 
1 1 1 -20 -1  16 o 86.958  22.482  9.8837    4.7543  25.269    9.3992  4.5940    5.5113  137.383 29.237  67.269  25.177  70.11471       38.58322 
1 1 1 -20 -1  17 o 237.503 18.453  70.732    10.498  0.0000    0.0000  70.732    10.498  ?       ?       237.503 18.453  0.000000       18.45337 
1 1 1 -20 -1  18 o 136.930 16.345  23.585    5.2969  20.554    9.2373  25.069    6.4654  121.961 31.238  140.024 19.667  -18.06298      36.91302 
1 1 1 -20 -1  19 o 103.533 21.912  14.113    5.3059  10.190    9.2459  16.039    6.4789  90.640  32.832  109.383 25.071  -18.74379      41.31029 
1 1 1 -20 -1  20 o 175.574 16.282  38.762    6.8231  33.457    11.123  41.963    8.6395  155.416 30.734  180.893 20.123  -25.47708      36.73529 
1 1 1 -20 -1  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 -1  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 0   1  o 132.791 19.956  22.044    6.2001  18.405    6.9373  36.487    13.822  120.081 24.753  167.331 35.325  -47.25005      43.13373 
1 1 1 -20 0   2  o 471.034 22.121  273.108   25.085  259.505   40.447  281.610   31.978  451.079 37.479  475.599 27.974  -24.51950      46.76760 
1 1 1 -20 0   3  o 258.365 18.138  81.940    11.242  65.192    22.968  87.216    12.892  221.143 44.562  266.067 20.221  -44.92390      48.93537 
1 1 1 -20 0   4  o 428.001 22.481  225.965   23.148  0.0000    0.0000  225.965   23.148  ?       ?       428.001 22.481  0.000000       22.48091 
1 1 1 -20 0   5  o 355.248 14.269  153.810   12.213  151.271   17.404  156.273   17.142  350.468 20.661  356.455 19.999  -5.986694      28.75505 
1 1 1 -20 0   6  o 254.736 16.343  79.515    9.9977  82.818    13.197  75.066    15.316  258.667 21.322  244.570 26.356  14.09758       33.90057 
1 1 1 -20 0   7  o 122.493 28.802  19.488    8.3733  19.488    8.3733  0.0000    0.0000  122.493 28.802  ?       ?       0.000000       28.80164 
1 1 1 -20 0   8  o 517.132 18.703  328.567   23.312  319.635   33.082  337.377   32.856  505.131 27.228  519.642 26.275  -14.51050      37.83865 
1 1 1 -20 0   9  o 365.285 18.712  164.345   16.447  119.962   27.009  190.503   20.735  302.621 37.789  391.888 22.004  -89.26682      43.72881 
1 1 1 -20 0   10 o 200.388 21.523  50.220    10.249  0.0000    0.0000  50.220    10.249  ?       ?       200.388 21.523  0.000000       21.52300 
1 1 1 -20 0   11 o 118.046 20.427  17.686    5.6110  18.913    9.8790  17.102    6.8173  119.460 33.109  114.816 25.280  4.644600       41.65614 
1 1 1 -20 0   12 o 237.714 12.913  69.121    7.3830  81.998    11.846  60.943    9.4407  257.001 19.232  221.837 17.776  35.16327       26.18911 
1 1 1 -20 0   13 o 171.166 22.137  37.080    8.9339  29.609    12.977  43.810    12.318  147.327 36.639  183.609 28.729  -36.28242      46.55890 
1 1 1 -20 0   14 o 171.017 22.654  37.204    9.1236  36.134    10.913  39.691    16.629  166.268 28.192  168.001 41.295  -1.732407      50.00078 
1 1 1 -20 0   15 o 103.385 18.476  13.627    4.4422  40.613    10.048  7.0710    4.9525  177.930 24.002  75.249  24.101  102.6814       34.01383 
1 1 1 -20 0   16 o 99.662  22.450  12.989    5.2715  25.567    13.658  10.787    5.7143  134.236 39.504  90.533  25.214  43.70316       46.86523 
1 1 1 -20 0   17 o 193.289 20.929  47.546    9.6109  47.122    23.827  47.629    10.503  171.230 52.588  192.422 23.069  -21.19217      57.42491 
1 1 1 -20 0   18 o 141.788 18.563  25.557    6.2018  32.648    10.552  21.816    7.6653  155.421 29.195  127.972 25.704  27.44910       38.89760 
1 1 1 -20 0   19 o 80.422  23.591  8.5163    4.8775  -0.2391   9.9712  11.270    5.5922  70.014  30.724  91.744  24.703  -21.72966      39.42325 
1 1 1 -20 0   20 o 149.936 34.739  32.380    12.328  32.380    12.328  0.0000    0.0000  149.936 34.739  ?       ?       0.000000       34.73868 
1 1 1 -20 0   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 1   1  o 469.153 18.593  269.339   21.018  254.371   27.799  289.315   32.114  453.205 25.510  482.349 27.694  -29.14435      37.65240 
1 1 1 -20 1   2  o 324.348 17.197  128.689   13.418  120.486   21.570  133.867   17.137  309.984 29.165  329.570 21.658  -19.58551      36.32726 
1 1 1 -20 1   3  o 182.031 22.642  41.343    9.7360  0.0000    0.0000  41.343    9.7360  ?       ?       182.031 22.642  0.000000       22.64212 
1 1 1 -20 1   4  o 252.664 13.798  77.849    8.3848  80.374    12.649  75.870    11.199  255.151 20.713  248.341 18.819  6.809525       27.98479 
1 1 1 -20 1   5  o 349.847 14.094  149.154   11.879  168.805   17.077  130.728   16.536  370.769 19.143  325.530 21.155  45.23889       28.53017 
1 1 1 -20 1   6  o 264.865 22.047  86.981    13.970  86.981    13.970  0.0000    0.0000  264.865 22.047  ?       ?       0.000000       22.04697 
1 1 1 -20 1   7  o 354.697 18.216  154.526   15.546  160.298   24.836  150.808   19.935  356.614 29.100  348.263 23.853  8.350159       37.62704 
1 1 1 -20 1   8  o 120.537 18.529  18.220    5.2198  15.117    6.8520  22.511    8.0575  108.013 26.483  132.261 26.161  -24.24814      37.22568 
1 1 1 -20 1   9  o 502.395 30.554  320.446   36.883  0.0000    0.0000  320.446   36.883  ?       ?       502.395 30.554  0.000000       30.55359 
1 1 1 -20 1   10 o 127.776 19.359  20.540    5.7849  19.524    9.2107  21.202    7.4341  121.660 31.209  128.343 24.891  -6.683632      39.91977 
1 1 1 -20 1   11 o 151.311 26.292  29.490    9.2562  32.934    11.462  23.033    15.695  158.339 31.093  131.490 42.970  26.84856       53.03989 
1 1 1 -20 1   12 o 438.339 18.183  237.218   19.201  247.788   25.797  224.088   28.751  444.286 24.141  419.233 28.577  25.05374       37.40918 
1 1 1 -20 1   13 o 164.192 28.548  35.204    10.906  35.204    10.906  0.0000    0.0000  164.192 28.548  ?       ?       0.000000       28.54802 
1 1 1 -20 1   14 o 58.596  21.155  3.6553    3.8344  -0.8790   8.6069  4.7781    4.2829  65.525  28.655  64.599  22.449  0.9255905      36.40125 
1 1 1 -20 1   15 o 113.289 21.433  16.562    5.6475  24.215    9.8723  12.839    6.8855  133.903 31.130  98.482  27.768  35.42169       41.71540 
1 1 1 -20 1   16 o 47.508  22.138  -5.1653   6.2018  0.0000    0.0000  -5.1653   6.2018  ?       ?       47.508  22.138  0.000000       22.13775 
1 1 1 -20 1   17 o 154.663 15.321  29.840    5.6456  21.086    9.6714  34.365    6.9532  123.471 32.138  165.222 17.707  -41.75108      36.69319 
1 1 1 -20 1   18 o 99.561  21.541  13.014    5.0271  22.338    9.4587  9.3435    5.9347  127.072 31.091  84.440  26.298  42.63164       40.72168 
1 1 1 -20 1   19 o 176.220 35.113  44.045    14.414  44.045    14.414  0.0000    0.0000  176.220 35.113  ?       ?       0.000000       35.11337 
1 1 1 -20 1   20 o 228.019 19.196  66.240    10.469  62.058    17.013  68.789    13.282  208.769 34.992  228.788 24.423  -20.01967      42.67191 
1 1 1 -20 1   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 2   1  o 56.092  22.592  1.8091    4.6988  0.9091    6.1386  3.0825    7.3020  60.161  25.186  70.255  28.209  -10.09394      37.81661 
1 1 1 -20 2   2  o 210.275 21.733  54.834    10.874  0.0000    0.0000  54.834    10.874  ?       ?       210.275 21.733  0.000000       21.73347 
1 1 1 -20 2   3  o 193.444 18.425  46.142    8.5011  47.028    12.006  45.252    12.039  193.223 26.429  189.273 27.120  3.950348       37.86779 
1 1 1 -20 2   4  o 270.591 15.059  89.434    9.7989  93.697    13.527  84.726    14.214  275.640 20.473  261.380 22.751  14.25986       30.60698 
1 1 1 -20 2   5  o 197.288 19.169  48.117    9.0151  48.117    9.0151  0.0000    0.0000  197.288 19.169  ?       ?       0.000000       19.16864 
1 1 1 -20 2   6  o 216.964 15.897  57.744    8.2691  66.498    12.024  49.888    11.390  231.377 21.781  199.444 24.147  31.93303       32.51916 
1 1 1 -20 2   7  o 565.967 30.841  404.731   41.981  287.330   59.367  522.151   59.372  454.923 55.181  634.829 38.926  -179.9060      67.52900 
1 1 1 -20 2   8  o 266.774 21.870  88.493    13.962  0.0000    0.0000  88.493    13.962  ?       ?       266.774 21.870  0.000000       21.86989 
1 1 1 -20 2   9  o 299.517 16.751  110.234   12.065  131.496   19.515  97.080    15.349  323.765 25.164  278.824 23.007  44.94174       34.09601 
1 1 1 -20 2   10 o 262.626 13.397  84.316    8.4663  85.293    12.166  83.400    11.789  262.382 19.342  259.575 18.943  2.807159       27.07267 
1 1 1 -20 2   11 o 299.141 16.072  110.018   11.565  111.521   16.809  108.667   15.936  298.128 23.545  294.720 22.568  3.408020       32.61454 
1 1 1 -20 2   12 o 145.796 29.080  27.907    9.8767  27.907    9.8767  0.0000    0.0000  145.796 29.080  ?       ?       0.000000       29.08018 
1 1 1 -20 2   13 o 79.255  29.950  6.3093    7.8401  10.961    9.6206  -2.8874   13.528  95.446  33.611  78.812  35.124  16.63454       48.61444 
1 1 1 -20 2   14 o 235.443 13.140  68.027    7.4395  75.354    11.948  63.388    9.5074  245.106 20.375  225.786 17.580  19.32001       26.91105 
1 1 1 -20 2   15 o 95.124  24.500  11.916    5.6608  0.0000    0.0000  11.916    5.6608  ?       ?       95.124  24.500  0.000000       24.50039 
1 1 1 -20 2   16 f 91.000  23.342  10.910    5.1525  8.9506    9.2922  11.780    6.1915  88.388  32.767  94.180  26.252  -5.791725      41.98590 
1 1 1 -20 2   17 o 123.910 20.885  19.840    6.0258  30.850    10.178  13.898    7.4771  151.346 28.909  101.337 29.058  50.00921       40.98954 
1 1 1 -20 2   18 o 72.631  30.943  1.9169    9.5341  1.9169    9.5341  0.0000    0.0000  72.631  30.943  ?       ?       0.000000       30.94322 
1 1 1 -20 2   19 o 211.387 15.403  55.826    7.8070  61.733    14.078  53.203    9.3818  214.610 27.825  204.426 19.236  10.18451       33.82695 
1 1 1 -20 2   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 3   1  o 58.057  24.684  0.2205    6.0456  0.0000    0.0000  0.2205    6.0456  ?       ?       58.057  24.684  0.000000       24.68411 
1 1 1 -20 3   2  o 123.750 18.841  19.138    5.4515  19.037    8.5958  19.205    7.0509  121.284 29.617  122.683 24.662  -1.399345      38.54024 
1 1 1 -20 3   3  o 208.836 16.702  53.537    8.3506  58.984    11.134  46.534    12.625  218.145 21.416  191.609 28.130  26.53624       35.35481 
1 1 1 -20 3   4  o 155.823 19.322  30.181    7.1132  32.846    8.1411  21.580    14.624  162.175 21.308  129.648 41.403  32.52734       46.56419 
1 1 1 -20 3   5  f 91.324  25.187  10.660    5.7329  13.698    6.5458  0.6590    11.878  103.083 26.239  80.579  34.439  22.50419       43.29642 
1 1 1 -20 3   6  o 104.545 20.541  13.888    4.9995  7.4472    6.3020  24.824    8.2121  79.971  27.252  139.419 25.331  -59.44794      37.20664 
1 1 1 -20 3   7  o 281.993 19.063  98.088    12.902  109.681   26.929  94.634    14.699  288.625 39.697  275.894 22.256  12.73080       45.51018 
1 1 1 -20 3   8  o 280.765 18.957  97.328    12.775  77.027    24.578  104.842   14.953  237.992 44.409  290.550 21.469  -52.55824      49.32652 
1 1 1 -20 3   9  o 250.107 16.851  77.012    10.115  82.399    13.330  69.699    15.531  257.143 21.674  233.856 28.070  23.28781       35.46354 
1 1 1 -20 3   10 o 72.299  25.965  5.6793    5.7676  -1.6598   8.2469  12.705    8.0691  63.193  27.829  99.494  30.611  -36.30192      41.37001 
1 1 1 -20 3   11 o 581.648 30.567  433.368   42.773  433.368   42.773  0.0000    0.0000  581.648 30.567  ?       ?       0.000000       30.56701 
1 1 1 -20 3   12 o 67.012  23.279  5.1338    4.6055  9.4345    8.1440  3.1118    5.5842  88.956  30.953  63.239  24.902  25.71658       39.72677 
1 1 1 -20 3   13 o 125.786 20.014  20.109    5.8742  17.333    8.2305  22.991    8.3866  114.036 29.630  132.274 27.172  -18.23791      40.20266 
1 1 1 -20 3   14 o 89.702  30.857  9.9079    8.0838  0.0000    0.0000  9.9079    8.0838  ?       ?       89.702  30.857  0.000000       30.85674 
1 1 1 -20 3   15 o 213.400 23.328  58.274    11.823  64.495    14.588  46.368    20.182  222.079 27.818  175.889 46.736  46.18954       54.38866 
1 1 1 -20 3   16 o 230.039 14.901  65.559    8.2311  63.109    11.823  67.863    11.466  222.189 22.343  231.338 20.751  -9.149399      30.49288 
1 1 1 -20 3   17 o 197.786 23.621  50.638    11.056  50.638    11.056  0.0000    0.0000  197.786 23.621  ?       ?       0.000000       23.62096 
1 1 1 -20 3   18 o 87.019  23.965  10.081    5.1943  -0.7751   9.7561  14.376    6.1363  68.447  30.201  103.497 24.869  -35.04979      39.12207 
1 1 1 -20 3   19 o 51.749  22.208  0.2591    4.9763  -7.8936   9.3880  3.4449    5.8686  56.850  26.730  64.018  25.428  -7.168293      36.89240 
1 1 1 -20 3   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 4   1  o 254.337 12.157  78.691    7.4431  81.766    10.458  75.534    10.595  258.368 16.859  248.072 17.810  10.29590       24.52340 
1 1 1 -20 4   2  o 224.547 12.265  61.395    6.6237  58.688    9.3984  64.065    9.3364  218.436 17.981  228.493 17.048  -10.05698      24.77780 
1 1 1 -20 4   3  o 567.716 25.769  400.102   35.227  416.955   45.943  376.058   54.876  574.344 33.276  537.702 42.621  36.64246       54.07249 
1 1 1 -20 4   4  o 149.288 28.404  28.647    9.8634  28.647    9.8634  0.0000    0.0000  149.288 28.404  ?       ?       0.000000       28.40414 
1 1 1 -20 4   5  o 413.814 19.984  210.825   19.906  171.206   31.459  237.280   25.707  364.696 36.207  436.978 24.465  -72.28183      43.69776 
1 1 1 -20 4   6  o 560.071 21.941  387.778   29.610  325.356   38.785  474.993   45.844  506.324 31.891  612.823 31.088  -106.4985      44.53619 
1 1 1 -20 4   7  o 158.254 25.539  31.924    9.4254  0.0000    0.0000  31.924    9.4254  ?       ?       158.254 25.539  0.000000       25.53911 
1 1 1 -20 4   8  o 85.092  24.172  9.2521    5.1979  9.0226    7.2323  9.4974    7.4758  86.720  29.197  88.650  29.683  -1.930649      41.63598 
1 1 1 -20 4   9  o 83.752  24.308  8.9459    5.2030  11.385    7.1244  6.1583    7.6164  94.418  28.709  78.790  29.574  15.62835       41.21695 
1 1 1 -20 4   10 o 232.668 27.382  69.112    15.087  69.112    15.087  0.0000    0.0000  232.668 27.382  ?       ?       0.000000       27.38206 
1 1 1 -20 4   11 o 260.087 15.257  83.177    9.5378  106.096   14.091  63.799    12.957  291.968 20.114  224.424 24.302  67.54439       31.54578 
1 1 1 -20 4   12 o 92.689  27.114  11.163    6.4506  8.6974    9.6067  13.187    8.7049  89.533  33.293  100.873 31.912  -11.34050      46.11721 
1 1 1 -20 4   13 o 202.500 22.682  52.056    10.899  0.0000    0.0000  52.056    10.899  ?       ?       202.500 22.682  0.000000       22.68219 
1 1 1 -20 4   14 o 108.245 22.873  15.285    5.7899  21.709    8.8446  10.468    7.6590  127.148 29.400  90.727  30.036  36.42099       42.03008 
1 1 1 -20 4   15 o 278.698 14.544  95.907    9.7522  98.063    13.300  93.400    14.342  279.157 19.864  271.103 22.104  8.053864       29.71857 
1 1 1 -20 4   16 o 108.977 24.456  15.751    6.2757  19.806    8.3123  10.375    9.5705  120.797 28.892  92.228  33.404  28.56839       44.16571 
1 1 1 -20 4   17 o 71.741  28.870  4.0866    7.6659  -0.1353   10.036  10.001    11.878  70.620  30.911  94.438  36.569  -23.81794      47.88274 
1 1 1 -20 4   18 o 145.939 21.262  27.607    7.2714  30.277    12.334  26.184    9.0022  144.946 35.527  138.848 27.825  6.098633       45.12658 
1 1 1 -20 4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 5   1  o 442.059 17.439  239.025   18.575  250.667   24.589  223.553   28.348  450.693 22.672  423.173 27.903  27.51993       35.95256 
1 1 1 -20 5   2  o 432.206 15.958  228.094   16.623  236.251   23.545  219.988   23.472  437.495 22.366  421.802 23.138  15.69223       32.18053 
1 1 1 -20 5   3  o 248.968 17.479  76.138    10.439  76.138    10.439  0.0000    0.0000  248.968 17.479  ?       ?       0.000000       17.47882 
1 1 1 -20 5   4  o 759.947 28.074  722.182   51.418  743.693   67.975  693.410   78.612  761.464 37.087  725.077 45.132  36.38696       58.41551 
1 1 1 -20 5   5  o 295.208 16.025  106.756   11.378  63.960    17.850  136.046   14.767  221.976 34.422  332.596 18.463  -110.6200      39.06062 
1 1 1 -20 5   6  o 216.501 20.636  58.255    10.656  0.0000    0.0000  58.255    10.656  ?       ?       216.501 20.636  0.000000       20.63626 
1 1 1 -20 5   7  o 120.550 22.505  18.543    6.3091  14.409    8.4871  23.648    9.4324  105.536 31.162  134.458 29.837  -28.92183      43.14326 
1 1 1 -20 5   8  o 102.849 26.505  13.753    6.6224  15.927    9.0275  11.220    9.7445  110.393 32.013  97.228  33.856  13.16462       46.59522 
1 1 1 -20 5   9  o 401.817 22.582  201.333   21.819  201.333   21.819  0.0000    0.0000  401.817 22.582  ?       ?       0.000000       22.58243 
1 1 1 -20 5   10 o 548.186 23.733  376.398   31.335  519.606   45.091  242.647   43.576  638.234 29.342  422.321 43.354  215.9132       52.35028 
1 1 1 -20 5   11 o 244.206 13.478  73.107    7.9156  84.962    11.348  61.872    11.047  261.776 18.066  222.196 20.837  39.57993       27.57816 
1 1 1 -20 5   12 o 263.624 22.300  87.584    14.060  0.0000    0.0000  87.584    14.060  ?       ?       263.624 22.300  0.000000       22.30021 
1 1 1 -20 5   13 o 57.715  23.756  1.6441    5.3323  1.8721    7.5111  1.4123    7.5714  66.831  27.911  66.030  27.827  0.8007584      39.41270 
1 1 1 -20 5   14 o 124.789 24.771  20.450    7.1993  17.310    10.346  23.397    10.024  112.642 34.663  130.817 32.007  -18.17535      47.17992 
1 1 1 -20 5   15 o 178.737 21.321  40.789    9.0190  44.809    10.960  32.355    15.875  185.583 25.104  148.260 42.286  37.32333       49.17613 
1 1 1 -20 5   16 o 125.336 25.915  20.943    7.5826  35.218    9.8328  0.0000    11.910  163.545 25.754  76.604  33.599  86.94084       42.33372 
1 1 1 -20 5   17 o 133.934 24.384  23.746    7.5940  18.748    11.301  27.861    10.254  114.812 36.366  141.978 30.803  -27.16541      47.65821 
1 1 1 -20 5   18 o 124.601 29.548  21.488    8.7530  0.0000    0.0000  21.488    8.7530  ?       ?       124.601 29.548  0.000000       29.54838 
1 1 1 -20 6   1  o 207.473 14.766  52.681    7.3477  38.838    13.018  59.152    8.9011  173.238 32.314  219.455 16.931  -46.21745      36.48097 
1 1 1 -20 6   2  o 356.332 30.519  160.330   26.002  160.330   26.002  0.0000    0.0000  356.332 30.519  ?       ?       0.000000       30.51901 
1 1 1 -20 6   3  f 176.289 14.721  38.130    6.2081  34.375    8.3326  42.815    9.3072  165.818 21.306  185.368 21.177  -19.55048      30.04007 
1 1 1 -20 6   4  o 312.574 15.143  119.467   11.394  89.098    14.603  166.713   18.215  267.555 22.826  367.468 20.614  -99.91367      30.75621 
1 1 1 -20 6   5  o 159.221 22.727  31.952    8.4884  0.0000    0.0000  31.952    8.4884  ?       ?       159.221 22.727  0.000000       22.72654 
1 1 1 -20 6   6  o 165.236 14.335  33.548    5.6620  38.090    8.7090  30.223    7.4518  174.466 21.105  155.348 20.358  19.11789       29.32366 
1 1 1 -20 6   7  o 118.777 17.294  17.649    4.8137  11.826    6.7382  23.719    6.8790  95.816  27.620  136.939 21.516  -41.12351      35.01126 
1 1 1 -20 6   8  o 168.116 19.475  35.297    7.7583  35.297    7.7583  0.0000    0.0000  168.116 19.475  ?       ?       0.000000       19.47478 
1 1 1 -20 6   9  o 120.064 23.021  18.524    6.4302  16.650    7.9799  21.992    10.858  112.427 29.157  128.060 34.395  -15.63367      45.09079 
1 1 1 -20 6   10 o 99.348  25.471  12.896    6.1374  15.733    8.6438  10.010    8.7159  109.081 31.232  91.619  32.012  17.46141       44.72387 
1 1 1 -20 6   11 o 463.957 31.075  279.183   34.607  0.0000    0.0000  279.183   34.607  ?       ?       463.957 31.075  0.000000       31.07527 
1 1 1 -20 6   12 o 87.170  28.759  9.5408    7.0233  13.377    10.653  6.5917    9.3407  102.716 35.419  83.369  32.388  19.34661       47.99459 
1 1 1 -20 6   13 o 289.595 16.801  104.084   11.696  119.817   16.851  89.459    16.247  307.282 22.879  263.498 25.873  43.78387       34.53756 
1 1 1 -20 6   14 o 182.800 17.767  41.912    7.7422  46.019    10.138  36.164    11.992  189.517 22.602  163.322 31.557  26.19502       38.81611 
1 1 1 -20 6   15 o 203.863 21.684  53.093    10.509  53.093    10.509  0.0000    0.0000  203.863 21.684  ?       ?       0.000000       21.68377 
1 1 1 -20 6   16 o 67.366  25.664  4.5357    5.7854  6.6774    8.3764  2.5821    8.0002  80.029  30.783  69.243  28.853  10.78670       42.19084 
1 1 1 -20 6   17 o 106.536 23.144  15.074    5.7822  19.309    7.9296  10.265    8.4497  118.820 28.089  89.628  31.504  29.19201       42.20790 
1 1 1 -20 7   1  o 75.926  29.306  4.9588    7.6108  4.9588    7.6108  0.0000    0.0000  75.926  29.306  ?       ?       0.000000       29.30607 
1 1 1 -20 7   2  o 230.352 15.200  64.990    8.4059  66.105    12.212  63.985    11.588  230.471 22.224  226.962 21.400  3.509506       30.85218 
1 1 1 -20 7   3  o 246.722 14.275  74.423    8.4667  52.472    12.290  94.251    11.681  203.962 25.515  276.895 17.564  -72.93311      30.97609 
1 1 1 -20 7   4  o 170.494 20.166  36.252    8.1402  0.0000    0.0000  36.252    8.1402  ?       ?       170.494 20.166  0.000000       20.16623 
1 1 1 -20 7   5  o 76.182  25.596  6.8621    5.5583  9.2324    7.5699  4.0891    8.1878  88.034  29.870  75.260  29.988  12.77477       42.32619 
1 1 1 -20 7   6  o 223.910 17.879  61.934    9.5848  59.008    13.566  64.851    13.544  215.562 26.634  226.691 25.171  -11.12935      36.64622 
1 1 1 -20 7   7  o 170.522 18.833  36.220    7.6241  45.139    9.2210  16.946    13.555  190.105 20.410  116.209 39.957  73.89530       44.86851 
1 1 1 -20 7   8  o 185.719 19.499  43.040    8.6125  51.043    10.028  20.541    16.814  201.960 20.867  126.584 44.445  75.37554       49.10014 
1 1 1 -20 7   9  o 156.158 16.566  30.287    6.1503  45.689    8.4264  12.728    8.9972  191.574 18.447  99.987  32.525  91.58671       37.39176 
1 1 1 -20 7   10 o 373.856 17.322  172.694   15.592  178.214   27.738  170.144   18.852  370.375 31.314  368.947 21.254  1.428833       37.84623 
1 1 1 -20 7   11 o 158.133 18.357  31.362    6.8782  37.381    10.504  26.844    9.1008  169.670 26.510  142.940 27.369  26.73013       38.10246 
1 1 1 -20 7   12 o 152.000 15.263  28.715    5.5252  23.983    7.4617  34.458    8.2209  136.059 23.569  164.620 21.175  -28.56148      31.68416 
1 1 1 -20 7   13 o 65.495  24.618  4.3052    5.2815  1.5239    6.9450  8.1197    8.1334  63.701  26.737  84.144  30.747  -20.44247      40.74596 
1 1 1 -20 7   14 o 129.396 26.391  22.265    7.9646  22.265    7.9646  0.0000    0.0000  129.396 26.391  ?       ?       0.000000       26.39074 
1 1 1 -20 7   15 o 89.798  24.808  10.722    5.5562  4.4718    7.2956  19.352    8.5733  71.719  28.394  118.773 29.918  -47.05462      41.24735 
1 1 1 -20 7   16 o 135.122 21.053  23.640    6.6441  14.521    9.0865  34.117    9.7399  102.825 32.613  160.275 26.066  -57.44962      41.75011 
1 1 1 -20 7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 8   1  o 98.072  25.701  12.397    6.1574  17.631    9.2213  8.1846    8.2717  116.246 31.898  86.477  31.090  29.76945       44.54321 
1 1 1 -20 8   2  o 77.176  25.335  7.1588    5.4533  8.1403    7.1519  5.7956    8.4287  83.922  29.017  80.357  30.887  3.564651       42.37877 
1 1 1 -20 8   3  o 161.231 28.647  33.506    10.742  0.0000    0.0000  33.506    10.742  ?       ?       161.231 28.647  0.000000       28.64727 
1 1 1 -20 8   4  o 164.150 17.679  33.411    6.8960  33.845    9.9341  33.007    9.5802  162.772 26.166  160.913 25.511  1.859116       36.54399 
1 1 1 -20 8   5  o 96.066  23.129  11.905    5.2996  3.9112    8.1488  17.764    6.9766  74.610  29.854  117.170 25.397  -42.56031      39.19524 
1 1 1 -20 8   6  o 224.962 14.529  62.077    7.8488  66.819    11.125  57.378    11.075  231.800 20.078  214.133 21.723  17.66675       29.58013 
1 1 1 -20 8   7  o 140.030 24.048  25.122    7.8370  25.122    7.8370  0.0000    0.0000  140.030 24.048  ?       ?       0.000000       24.04801 
1 1 1 -20 8   8  o 110.996 16.991  15.480    4.4085  30.228    7.0240  5.8956    5.6627  155.302 19.138  72.602  25.766  82.70055       32.09618 
1 1 1 -20 8   9  o 61.138  23.182  3.4854    4.7066  -1.0373   6.6978  7.8971    6.6152  57.592  25.230  81.348  27.916  -23.75577      37.62755 
1 1 1 -20 8   10 o 350.890 20.854  154.102   17.586  0.0000    0.0000  154.102   17.586  ?       ?       350.890 20.854  0.000000       20.85368 
1 1 1 -20 8   11 o 71.914  23.527  6.3660    4.7045  9.7494    6.5741  2.8150    6.7351  87.251  27.748  66.282  26.920  20.96816       38.66121 
1 1 1 -20 8   12 o 117.626 20.553  17.789    5.6243  12.724    8.3752  21.949    7.5905  98.291  31.327  129.232 25.235  -30.94061      40.22609 
1 1 1 -20 8   13 o 137.747 29.943  25.687    9.6728  25.687    9.6728  0.0000    0.0000  137.747 29.943  ?       ?       0.000000       29.94261 
1 1 1 -20 8   14 o 242.246 16.202  73.096    9.4213  65.730    13.273  80.575    13.375  225.039 24.844  251.020 22.301  -25.98105      33.38536 
1 1 1 -20 8   15 o 145.786 21.746  27.524    7.4199  22.053    10.289  33.453    10.711  125.107 33.428  157.038 29.329  -31.93079      44.47021 
1 1 1 -20 8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 9   1  o 97.730  22.459  12.265    5.1878  6.1404    7.4743  17.958    7.2062  78.619  29.341  117.876 26.020  -39.25624      39.21598 
1 1 1 -20 9   2  o 246.904 19.173  75.369    11.339  0.0000    0.0000  75.369    11.339  ?       ?       246.904 19.173  0.000000       19.17326 
1 1 1 -20 9   3  o 256.846 16.582  81.099    10.227  86.440    16.311  77.639    13.128  261.792 26.158  249.570 22.014  12.22128       34.18878 
1 1 1 -20 9   4  o 361.451 17.321  160.647   15.071  174.532   21.581  147.429   21.056  373.667 24.050  342.499 25.650  31.16785       35.16174 
1 1 1 -20 9   5  o 245.583 17.942  74.532    10.564  79.500    13.436  66.487    17.098  252.121 22.304  226.134 32.230  25.98711       39.19503 
1 1 1 -20 9   6  o 119.741 33.582  19.082    10.099  19.082    10.099  0.0000    0.0000  119.741 33.582  ?       ?       0.000000       33.58187 
1 1 1 -20 9   7  o 82.042  22.987  8.6533    4.7341  13.068    9.7967  7.3084    5.4073  101.818 33.978  77.242  25.221  24.57581       42.31499 
1 1 1 -20 9   8  o 217.571 17.739  58.775    9.2371  76.268    14.782  47.569    11.831  244.700 25.391  192.412 26.146  52.28836       36.44579 
1 1 1 -20 9   9  o 354.629 24.916  159.710   21.196  0.0000    0.0000  159.710   21.196  ?       ?       354.629 24.916  0.000000       24.91617 
1 1 1 -20 9   10 o 161.735 19.835  33.046    7.5831  39.729    10.735  26.391    10.713  174.868 26.238  139.398 32.443  35.47023       41.72468 
1 1 1 -20 9   11 o 92.050  24.069  11.147    5.4085  16.334    7.5796  5.7674    7.7198  110.373 28.310  76.888  29.558  33.48532       40.92812 
1 1 1 -20 9   12 f 110.516 31.270  16.620    8.7158  16.620    8.7158  0.0000    0.0000  110.516 31.270  ?       ?       0.000000       31.26953 
1 1 1 -20 9   13 o 131.438 19.553  22.086    6.0160  20.633    8.3996  23.617    8.6205  123.394 28.734  132.598 27.818  -9.204407      39.99347 
1 1 1 -20 9   14 o 344.004 17.562  148.101   14.537  156.818   20.693  139.607   20.427  348.003 24.792  327.094 26.084  20.90909       35.98581 
1 1 1 -20 9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 10  1  o 194.315 19.521  46.911    9.0340  20.397    18.407  55.324    10.369  129.033 46.380  210.840 20.634  -81.80632      50.76309 
1 1 1 -20 10  2  o 98.957  29.881  12.552    7.7368  0.0000    0.0000  12.552    7.7368  ?       ?       98.957  29.881  0.000000       29.88141 
1 1 1 -20 10  3  o 304.767 15.924  114.010   11.676  107.771   16.318  120.555   16.714  293.564 23.213  310.935 22.416  -17.37079      32.26995 
1 1 1 -20 10  4  o 129.470 24.601  21.580    7.4085  19.451    9.0273  25.973    12.966  121.320 30.778  138.559 37.745  -17.23875      48.70226 
1 1 1 -20 10  5  o 171.811 28.464  38.264    11.394  38.264    11.394  0.0000    0.0000  171.811 28.464  ?       ?       0.000000       28.46405 
1 1 1 -20 10  6  o 281.839 17.142  98.095    11.609  98.411    18.354  97.884    14.988  277.332 27.786  279.330 22.414  -1.998138      35.69895 
1 1 1 -20 10  7  o 114.421 23.256  16.950    6.2050  23.074    9.8680  12.946    7.9801  131.246 31.537  99.654  30.401  31.59268       43.80403 
1 1 1 -20 10  8  o 207.297 27.546  55.667    13.445  0.0000    0.0000  55.667    13.445  ?       ?       207.297 27.546  0.000000       27.54554 
1 1 1 -20 10  9  o 239.734 16.514  71.263    9.4995  70.623    13.801  71.840    13.095  234.883 24.708  237.753 23.105  -2.869675      33.82794 
1 1 1 -20 10  10 o 152.082 18.606  29.159    6.6894  28.827    8.6112  29.664    10.623  148.839 24.839  148.454 30.655  0.3854065      39.45555 
1 1 1 -20 10  11 o 183.333 21.433  42.816    9.3078  42.816    9.3078  0.0000    0.0000  183.333 21.433  ?       ?       0.000000       21.43345 
1 1 1 -20 10  12 o 199.536 17.329  49.869    8.2653  49.172    10.661  50.919    13.087  195.480 23.030  195.891 28.508  -0.4103088     36.64876 
1 1 1 -20 10  13 o 362.908 15.267  163.284   13.346  162.866   19.040  163.687   18.712  357.279 22.183  358.579 21.717  -1.300995      31.04384 
1 1 1 -20 10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 11  1  o 112.452 31.551  16.592    8.9120  0.0000    0.0000  16.592    8.9120  ?       ?       112.452 31.551  0.000000       31.55052 
1 1 1 -20 11  2  o 151.656 19.209  28.774    6.8757  24.972    8.7025  35.089    11.216  138.832 26.936  164.322 29.350  -25.49013      39.83718 
1 1 1 -20 11  3  o 144.181 21.293  26.285    7.1890  18.429    9.6919  35.894    10.719  117.874 32.840  166.731 27.594  -48.85646      42.89404 
1 1 1 -20 11  4  o 121.252 31.105  19.529    9.1490  19.529    9.1490  0.0000    0.0000  121.252 31.105  ?       ?       0.000000       31.10474 
1 1 1 -20 11  5  o 148.028 17.670  27.366    6.1904  24.539    8.7881  30.150    8.7215  136.947 27.536  153.324 24.376  -16.37689      36.77552 
1 1 1 -20 11  6  o 50.983  21.535  0.4907    4.5513  -8.4279   7.8920  4.9349    5.5710  51.166  24.194  68.912  25.403  -17.74569      35.08078 
1 1 1 -20 11  7  o 255.426 19.395  81.479    11.871  0.0000    0.0000  81.479    11.871  ?       ?       255.426 19.395  0.000000       19.39494 
1 1 1 -20 11  8  o 370.084 16.390  169.340   14.607  178.159   19.712  158.598   21.755  376.237 21.794  352.063 25.774  24.17383       33.75331 
1 1 1 -20 11  9  o 223.928 15.804  62.144    8.4889  68.009    12.550  57.198    11.525  231.177 22.783  211.788 22.905  19.38940       32.30606 
1 1 1 -20 11  10 o 275.791 16.097  94.331    10.671  93.880    13.811  94.998    16.810  272.519 21.158  271.095 26.002  1.424622       33.52232 
1 1 1 -20 11  11 o 145.156 23.624  27.438    7.9943  21.245    8.9101  53.009    18.104  124.841 29.948  191.837 40.370  -66.99636      50.26542 
1 1 1 -20 11  12 o 244.480 25.836  77.955    15.019  77.955    15.019  0.0000    0.0000  244.480 25.836  ?       ?       0.000000       25.83604 
1 1 1 -20 11  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 12  1  o 227.245 17.419  63.821    9.4835  55.792    12.020  77.059    15.435  210.116 24.133  246.348 26.362  -36.23257      35.73990 
1 1 1 -20 12  2  o 100.511 22.985  13.072    5.4559  15.921    8.2543  10.860    7.2706  109.925 30.186  92.525  29.151  17.39937       41.96368 
1 1 1 -20 12  3  o 267.941 20.314  89.485    13.043  89.485    13.043  0.0000    0.0000  267.941 20.314  ?       ?       0.000000       20.31390 
1 1 1 -20 12  4  o 157.668 17.011  30.944    6.3728  48.223    9.9720  19.016    8.2854  195.697 21.458  119.804 28.968  75.89291       36.04951 
1 1 1 -20 12  5  o 255.529 14.863  80.368    9.1298  85.503    14.540  77.025    11.731  259.982 23.416  248.328 19.729  11.65401       30.61922 
1 1 1 -20 12  6  o 64.963  26.851  2.0680    6.8499  0.0000    0.0000  2.0680    6.8499  ?       ?       64.963  26.851  0.000000       26.85068 
1 1 1 -20 12  7  o 337.234 17.001  140.930   13.797  161.511   19.809  121.538   19.228  357.257 23.090  307.724 26.128  49.53299       34.86922 
1 1 1 -20 12  8  o 174.139 15.539  37.659    6.4641  33.175    9.2209  41.991    9.0643  159.995 24.664  181.944 21.022  -21.94916      32.40679 
1 1 1 -20 12  9  o 71.911  25.776  5.8674    5.6810  13.178    7.6466  -3.1394   8.4875  99.382  29.638  60.775  27.394  38.60757       40.35889 
1 1 1 -20 12  10 o 152.211 23.287  30.054    8.2857  34.664    10.129  20.729    14.405  161.962 26.844  121.357 41.204  40.60539       49.17718 
1 1 1 -20 12  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 13  1  o 191.148 16.466  45.203    7.5245  35.698    9.5431  60.824    12.234  167.203 24.356  219.430 23.456  -52.22734      33.81459 
1 1 1 -20 13  2  o 57.760  26.018  -3.1933   7.6414  -3.1933   7.6414  0.0000    0.0000  57.760  26.018  ?       ?       0.000000       26.01809 
1 1 1 -20 13  3  o 115.681 26.789  17.612    7.3341  23.462    9.5557  9.2268    11.441  132.640 30.481  94.392  36.059  38.24770       47.21611 
1 1 1 -20 13  4  o 71.500  24.461  6.0366    5.0781  21.108    8.6277  -1.9519   6.2814  125.969 28.974  53.768  23.950  72.20181       37.59093 
1 1 1 -20 13  5  o 147.488 26.720  28.475    9.1641  0.0000    0.0000  28.475    9.1641  ?       ?       147.488 26.720  0.000000       26.72016 
1 1 1 -20 13  6  o 92.891  26.472  11.339    6.2240  19.085    11.992  8.4831    7.2815  118.295 37.460  84.003  29.266  34.29137       47.53699 
1 1 1 -20 13  7  o 84.867  25.212  9.3600    5.5419  2.2974    8.2662  15.126    7.4690  70.228  29.301  106.291 28.517  -36.06374      40.88727 
1 1 1 -20 13  8  o 138.879 20.232  24.625    6.5843  22.671    9.4454  26.472    9.1835  129.052 30.754  140.896 27.985  -11.84462      41.58092 
1 1 1 -20 13  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 13  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 14  1  o 89.492  30.722  9.7338    8.0120  6.8422    10.074  14.710    13.216  86.090  33.582  109.458 39.305  -23.36868      51.69719 
1 1 1 -20 14  2  o 293.495 19.974  107.560   14.068  107.560   14.068  0.0000    0.0000  293.495 19.974  ?       ?       0.000000       19.97377 
1 1 1 -20 14  3  f 181.614 16.117  40.927    6.9933  51.681    9.6603  29.086    10.137  202.861 19.984  148.085 29.391  54.77632       35.54159 
1 1 1 -20 14  4  o 114.692 26.978  17.434    7.3443  40.972    15.681  10.820    8.3123  171.227 38.831  92.797  31.302  78.42942       49.87582 
1 1 1 -20 14  5  o 97.466  26.522  12.563    6.4060  6.0355    12.433  14.922    7.4744  89.256  36.454  105.707 28.600  -16.45138      46.33450 
1 1 1 -20 14  6  o 100.419 24.863  13.328    5.9954  16.684    8.5142  10.027    8.4437  111.055 30.720  90.256  31.510  20.79924       44.00716 
1 1 1 -20 14  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 14  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 14  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 15  1  o 123.952 26.582  20.226    7.7160  20.226    7.7160  0.0000    0.0000  123.952 26.582  ?       ?       0.000000       26.58211 
1 1 1 -20 15  2  o 109.386 23.299  15.591    5.9643  18.474    8.6561  12.984    8.2296  117.274 30.344  99.517  30.964  17.75694       43.35367 
1 1 1 -20 15  3  o 170.608 17.295  36.351    7.0252  36.707    9.8562  35.984    10.016  168.516 24.982  166.486 25.749  2.030212       35.87638 
1 1 1 -20 15  4  o 73.086  30.158  3.0733    8.6222  0.0000    0.0000  3.0733    8.6222  ?       ?       73.086  30.158  0.000000       30.15829 
1 1 1 -20 15  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 15  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 15  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 16  1  o 96.096  25.059  12.153    5.8728  11.011    8.1936  13.359    8.4219  93.177  31.073  100.692 31.323  -7.515373      44.12121 
1 1 1 -20 16  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 16  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 16  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 16  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 17  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 17  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 17  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -20 18  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -21 6  o 52.290  20.291  2.4681    3.6632  2.4681    3.6632  0.0000    0.0000  52.290  20.291  ?       ?       0.000000       20.29118 
1 1 1 -19 -21 7  o 220.557 14.402  60.858    7.6267  75.238    10.189  42.539    11.501  243.379 17.457  175.826 28.034  67.55292       33.02515 
1 1 1 -19 -21 8  o 187.541 19.396  45.355    8.6553  49.515    11.364  39.610    13.356  192.090 25.105  164.202 34.776  27.88817       42.89124 
1 1 1 -19 -21 9  o 121.822 34.834  22.129    10.760  0.0000    0.0000  22.129    10.760  ?       ?       121.822 34.834  0.000000       34.83414 
1 1 1 -19 -21 10 o 78.640  24.498  8.2759    5.1495  8.0464    5.1969  20.701    38.236  77.744  24.665  123.715 56.685  -45.97078      61.81900 
1 1 1 -19 -21 11 o 60.388  21.230  4.3380    3.8371  3.6671    4.2012  7.7135    9.4234  58.723  21.981  82.707  32.415  -23.98443      39.16493 
1 1 1 -19 -21 12 o 124.374 18.429  20.052    5.3665  20.052    5.3665  0.0000    0.0000  124.374 18.429  ?       ?       0.000000       18.42910 
1 1 1 -19 -21 13 o 93.743  18.577  11.544    4.0556  14.333    4.5733  1.2724    8.7759  104.631 18.795  67.503  29.233  37.12840       34.75409 
1 1 1 -19 -20 1  f 54.421  20.070  3.1591    3.4781  4.3014    3.8651  -1.7032   7.9741  60.452  21.303  59.880  26.807  0.5722809      34.24049 
1 1 1 -19 -20 2  o 353.765 32.182  175.378   27.185  0.0000    0.0000  175.378   27.185  ?       ?       353.765 32.182  0.000000       32.18172 
1 1 1 -19 -20 3  o 205.450 15.744  53.119    7.7494  47.910    12.249  56.595    10.006  187.217 27.956  209.531 20.024  -22.31425      34.38791 
1 1 1 -19 -20 4  o 209.087 14.577  54.682    7.3120  55.409    8.6279  52.829    13.775  209.039 17.250  194.943 30.247  14.09573       34.82038 
1 1 1 -19 -20 5  o 196.301 26.377  51.934    12.184  51.934    12.184  0.0000    0.0000  196.301 26.377  ?       ?       0.000000       26.37689 
1 1 1 -19 -20 6  o 57.123  21.234  3.4568    3.9073  3.0881    4.4421  4.7175    8.2136  57.622  22.349  73.601  29.789  -15.97903      37.24018 
1 1 1 -19 -20 7  o 280.003 15.780  98.415    10.624  106.010   14.552  89.748    15.546  286.305 21.204  259.916 25.086  26.38882       32.84629 
1 1 1 -19 -20 8  o 156.304 32.888  35.062    12.017  0.0000    0.0000  35.062    12.017  ?       ?       156.304 32.888  0.000000       32.88789 
1 1 1 -19 -20 9  o 365.207 22.382  173.555   19.639  168.012   30.423  177.515   25.716  337.622 37.982  359.432 29.905  -21.80920      48.34201 
1 1 1 -19 -20 10 f 318.671 19.022  129.662   14.568  122.699   25.335  133.102   17.806  289.187 37.145  318.593 23.311  -29.40527      43.85360 
1 1 1 -19 -20 11 o 210.555 28.775  60.949    14.245  60.949    14.245  0.0000    0.0000  210.555 28.775  ?       ?       0.000000       28.77541 
1 1 1 -19 -20 12 o 161.702 19.929  33.911    7.6156  31.817    9.6312  37.405    12.440  152.243 27.202  160.928 33.125  -8.685165      42.86274 
1 1 1 -19 -20 13 o 60.580  20.527  4.5095    3.5750  4.7726    4.0238  3.5237    7.7895  62.718  21.761  69.408  28.655  -6.690239      35.98140 
1 1 1 -19 -20 14 o 115.187 30.685  19.095    8.6859  0.0000    0.0000  19.095    8.6859  ?       ?       115.187 30.685  0.000000       30.68516 
1 1 1 -19 -20 15 o 66.851  20.861  5.8159    3.7325  7.2101    4.2327  0.9411    7.9147  73.627  22.073  64.159  27.774  9.467583       35.47657 
1 1 1 -19 -20 16 o 211.163 17.919  57.060    9.0490  66.693    11.293  39.779    15.125  226.140 20.922  159.246 39.526  66.89442       44.72224 
1 1 1 -19 -20 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -19 1  o 109.392 30.503  16.939    8.3576  0.0000    0.0000  16.939    8.3576  ?       ?       109.392 30.503  0.000000       30.50333 
1 1 1 -19 -19 2  o 87.466  19.196  10.053    3.9420  13.495    5.1393  5.1353    6.1438  100.716 21.772  69.560  26.460  31.15646       34.26567 
1 1 1 -19 -19 3  o 43.673  17.853  1.0304    2.9854  1.5135    3.2731  -1.3618   7.2830  47.045  18.888  58.107  25.842  -11.06161      32.00821 
1 1 1 -19 -19 4  o 40.009  18.134  -1.8535   3.7803  -1.8535   3.7803  0.0000    0.0000  40.009  18.134  ?       ?       0.000000       18.13406 
1 1 1 -19 -19 5  o 169.486 14.323  35.850    5.8059  35.613    6.7749  36.504    11.266  167.838 16.952  162.830 29.754  5.007614       34.24389 
1 1 1 -19 -19 6  o 274.110 16.403  94.217    10.805  84.609    18.771  98.978    13.214  247.126 32.229  278.653 19.770  -31.52698      37.80941 
1 1 1 -19 -19 7  o 386.553 27.741  199.359   25.717  0.0000    0.0000  199.359   25.717  ?       ?       386.553 27.741  0.000000       27.74101 
1 1 1 -19 -19 8  o 273.655 16.387  93.901    10.777  96.397    13.218  88.949    18.613  274.761 20.064  254.712 30.900  20.04968       36.84256 
1 1 1 -19 -19 9  o 233.146 13.849  67.507    7.7601  67.971    10.472  66.941    11.557  231.184 18.928  227.935 21.247  3.248917       28.45492 
1 1 1 -19 -19 10 o 407.650 49.602  267.285   47.813  267.285   47.813  0.0000    0.0000  407.650 49.602  ?       ?       0.000000       49.60178 
1 1 1 -19 -19 11 o 319.938 22.434  132.564   17.218  134.385   26.814  131.286   22.461  305.092 37.170  309.837 30.419  -4.745697      48.03077 
1 1 1 -19 -19 12 o 128.509 20.120  21.469    6.0377  16.615    7.3926  31.192    10.463  109.516 27.889  149.720 29.993  -40.20374      40.95615 
1 1 1 -19 -19 13 o 111.921 34.447  18.168    10.217  0.0000    0.0000  18.168    10.217  ?       ?       111.921 34.447  0.000000       34.44748 
1 1 1 -19 -19 14 o 203.928 17.178  52.708    8.3787  57.962    12.962  48.937    10.982  207.487 26.478  192.073 24.219  15.41446       35.88413 
1 1 1 -19 -19 15 o 111.018 23.889  16.689    6.2128  14.987    9.4891  17.967    8.2194  102.261 33.411  112.443 29.802  -10.18161      44.77134 
1 1 1 -19 -19 16 o 170.448 20.191  37.767    8.1473  44.687    12.565  32.747    10.702  178.289 30.273  152.168 30.198  26.12082       42.75921 
1 1 1 -19 -19 17 o 97.407  32.405  13.510    8.9124  14.063    9.1944  4.9049    36.264  99.044  32.913  111.465 52.448  -12.42107      61.92014 
1 1 1 -19 -19 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -19 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -18 1  o 56.651  18.107  3.9859    2.7964  4.9430    3.3322  1.7066    5.1423  62.568  19.738  56.376  23.279  6.191376       30.52074 
1 1 1 -19 -18 2  o 124.178 14.299  19.321    4.2085  17.541    4.8763  24.515    8.3316  117.076 17.813  134.826 26.541  -17.75017      31.96485 
1 1 1 -19 -18 3  o 306.197 35.072  131.201   25.459  131.201   25.459  0.0000    0.0000  306.197 35.072  ?       ?       0.000000       35.07188 
1 1 1 -19 -18 4  o 224.691 14.026  62.628    7.5706  69.836    9.5486  50.426    12.423  235.927 16.876  194.445 27.207  41.48254       32.01552 
1 1 1 -19 -18 5  o 210.240 15.014  55.065    7.5703  55.113    12.579  55.038    9.4791  204.176 26.116  208.242 19.066  -4.065018      32.33539 
1 1 1 -19 -18 6  o 105.498 31.167  15.420    8.4877  0.0000    0.0000  15.420    8.4877  ?       ?       105.498 31.167  0.000000       31.16655 
1 1 1 -19 -18 7  o 135.524 14.121  22.929    4.5525  25.002    5.2784  16.910    8.9949  141.020 15.774  110.026 31.970  30.99418       35.64937 
1 1 1 -19 -18 8  o 69.839  22.987  6.1139    4.4883  1.4213    5.3649  17.059    8.1932  56.632  23.615  111.003 29.905  -54.37101      38.10518 
1 1 1 -19 -18 9  o 311.654 34.599  135.274   25.594  135.274   25.594  0.0000    0.0000  311.654 34.599  ?       ?       0.000000       34.59905 
1 1 1 -19 -18 10 o 112.124 16.329  15.967    4.2904  18.422    4.8949  7.8290    8.9121  120.220 17.368  83.645  31.856  36.57472       36.28333 
1 1 1 -19 -18 11 o 208.791 14.835  54.328    7.4293  57.872    9.0373  46.940    13.048  214.165 17.635  185.244 30.217  28.92151       34.98611 
1 1 1 -19 -18 12 o 75.641  30.222  5.1608    8.3387  0.0000    0.0000  5.1608    8.3387  ?       ?       75.641  30.222  0.000000       30.22218 
1 1 1 -19 -18 13 o 105.558 21.010  14.656    5.1659  18.479    6.2436  6.3587    9.1981  118.129 22.717  80.365  31.862  37.76363       39.13118 
1 1 1 -19 -18 14 o 62.094  24.733  3.1770    5.5678  7.0751    7.4507  -1.7527   8.3789  78.376  29.285  61.621  27.540  16.75473       40.20068 
1 1 1 -19 -18 15 o 114.043 22.530  17.290    5.9831  21.576    8.9496  13.828    8.0452  123.830 30.209  99.568  30.553  24.26144       42.96613 
1 1 1 -19 -18 16 o 173.699 30.255  41.990    12.227  41.990    12.227  0.0000    0.0000  173.699 30.255  ?       ?       0.000000       30.25495 
1 1 1 -19 -18 17 o 89.742  26.469  11.057    6.1262  9.0463    8.3761  13.369    8.9832  84.746  31.164  97.540  32.536  -12.79424      45.05301 
1 1 1 -19 -18 18 o 79.860  26.968  8.4175    6.1700  12.835    8.1136  2.3596    9.5014  95.418  30.875  71.677  30.722  23.74042       43.55577 
1 1 1 -19 -18 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -18 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -17 1  o 284.041 15.721  100.471   10.739  99.884    13.866  101.351   16.974  280.134 20.648  278.475 25.532  1.658600       32.83620 
1 1 1 -19 -17 2  f 248.290 30.070  82.869    17.658  82.869    17.658  0.0000    0.0000  248.290 30.070  ?       ?       0.000000       30.06999 
1 1 1 -19 -17 3  o 154.505 13.056  29.560    4.8243  28.984    5.6586  31.090    9.2312  152.165 15.625  153.219 25.876  -1.054337      30.22751 
1 1 1 -19 -17 4  o 171.788 14.578  36.693    5.9888  33.262    9.5636  38.906    7.6814  158.698 25.850  175.454 18.408  -16.75557      31.73472 
1 1 1 -19 -17 5  o 181.643 27.688  43.838    11.758  0.0000    0.0000  43.838    11.758  ?       ?       181.643 27.688  0.000000       27.68759 
1 1 1 -19 -17 6  o 126.380 18.072  20.310    5.3572  22.461    6.9845  17.236    8.3494  131.173 22.887  112.121 30.182  19.05186       37.87836 
1 1 1 -19 -17 7  o 199.635 18.685  50.290    8.9009  57.936    12.473  42.356    12.706  210.972 24.972  176.642 30.920  34.32970       39.74458 
1 1 1 -19 -17 8  o 118.851 17.734  17.971    4.9330  17.971    4.9330  0.0000    0.0000  118.851 17.734  ?       ?       0.000000       17.73400 
1 1 1 -19 -17 9  o 314.895 19.551  125.099   14.790  101.365   23.340  141.023   19.118  269.116 36.894  330.765 24.107  -61.64920      44.07163 
1 1 1 -19 -17 10 o 342.613 22.619  150.280   18.604  148.081   31.009  151.517   23.255  320.403 41.028  338.203 28.753  -17.80008      50.09999 
1 1 1 -19 -17 11 o 278.458 28.227  102.816   18.714  0.0000    0.0000  102.816   18.714  ?       ?       278.458 28.227  0.000000       28.22728 
1 1 1 -19 -17 12 o 259.916 29.277  90.496    18.052  102.083   100.126 90.107    18.353  174.694 83.604  258.796 29.924  -84.10190      88.79844 
1 1 1 -19 -17 13 o 121.680 18.161  18.940    5.1719  17.518    6.2154  22.142    9.3255  115.015 23.185  126.068 30.887  -11.05280      38.62072 
1 1 1 -19 -17 14 o 216.745 15.626  58.723    8.1219  66.521    10.243  45.520    13.329  229.111 18.681  181.426 31.577  47.68500       36.68920 
1 1 1 -19 -17 15 f 203.131 20.268  52.903    9.8069  52.903    9.8069  0.0000    0.0000  203.131 20.268  ?       ?       0.000000       20.26769 
1 1 1 -19 -17 16 o 62.291  23.618  3.9490    4.8852  4.9255    5.6731  1.1474    9.6093  67.814  25.509  70.714  30.607  -2.900162      39.84345 
1 1 1 -19 -17 17 o 242.874 17.221  74.508    10.032  73.960    12.573  75.467    16.644  238.645 22.073  234.306 30.119  4.338882       37.34129 
1 1 1 -19 -17 18 o 212.460 30.829  62.877    15.352  0.0000    0.0000  62.877    15.352  ?       ?       212.460 30.829  0.000000       30.82850 
1 1 1 -19 -17 19 o 290.561 19.627  108.566   13.687  116.484   16.375  90.207    24.935  297.710 22.960  236.265 45.364  61.44559       50.84377 
1 1 1 -19 -17 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -17 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -16 1  o 96.609  23.539  12.350    5.4390  12.350    5.4390  0.0000    0.0000  96.609  23.539  ?       ?       0.000000       23.53924 
1 1 1 -19 -16 2  o 65.956  17.335  5.6037    2.7961  2.4097    3.4350  11.876    4.8136  51.657  19.752  95.278  21.445  -43.62120      29.15564 
1 1 1 -19 -16 3  o 85.342  24.283  9.5602    5.2414  -38.3479  72.433  9.8124    5.2551  134.460 65.892  86.384  24.224  48.07629       70.20420 
1 1 1 -19 -16 4  o 290.270 26.309  109.168   18.237  0.0000    0.0000  109.168   18.237  ?       ?       290.270 26.309  0.000000       26.30872 
1 1 1 -19 -16 5  o 290.174 18.620  105.372   12.975  105.400   21.945  105.356   16.089  279.945 33.110  287.249 23.403  -7.303955      40.54581 
1 1 1 -19 -16 6  o 180.395 12.470  40.040    5.3973  34.465    7.1350  47.498    8.2522  165.520 18.153  194.754 17.746  -29.23448      25.38568 
1 1 1 -19 -16 7  o 166.930 13.050  34.376    5.2174  30.048    6.5335  41.992    8.6678  154.538 17.839  182.116 20.045  -27.57755      26.83360 
1 1 1 -19 -16 8  o 107.918 23.017  15.265    5.8136  15.537    6.2155  13.366    16.435  108.491 24.331  108.799 42.759  -0.3085632     49.19680 
1 1 1 -19 -16 9  o 77.724  19.897  7.8531    3.7490  8.4439    4.4411  6.3883    6.9930  80.440  22.162  76.605  28.420  3.835518       36.03976 
1 1 1 -19 -16 10 o 174.964 14.006  37.894    5.8666  39.046    7.2649  35.736    9.9463  176.500 17.270  165.140 25.790  11.35976       31.03852 
1 1 1 -19 -16 11 o 106.773 28.772  15.435    7.5827  -76.5253  82.903  16.211    7.6146  130.186 64.960  109.431 28.533  20.75571       70.95013 
1 1 1 -19 -16 12 o 227.437 18.053  64.940    9.8313  66.091    15.007  64.074    13.012  223.334 28.480  222.301 24.660  1.032669       37.67301 
1 1 1 -19 -16 13 o 145.660 19.359  27.061    6.6393  21.071    9.3872  33.056    9.3916  123.353 31.435  158.418 25.415  -35.06474      40.42363 
1 1 1 -19 -16 14 o 62.110  25.824  1.9261    6.3887  1.9261    6.3887  0.0000    0.0000  62.110  25.824  ?       ?       0.000000       25.82408 
1 1 1 -19 -16 15 o 147.283 19.940  27.854    6.9083  26.748    9.6174  29.034    9.9296  139.663 29.452  145.778 29.232  -6.114838      41.49601 
1 1 1 -19 -16 16 o 253.780 20.608  82.370    12.517  82.798    17.698  81.941    17.707  246.696 30.355  245.212 30.572  1.483093       43.08193 
1 1 1 -19 -16 17 o 74.934  31.136  3.7961    9.2790  0.0000    0.0000  3.7961    9.2790  ?       ?       74.934  31.136  0.000000       31.13635 
1 1 1 -19 -16 18 o 266.987 18.185  90.356    11.652  82.373    14.451  105.184   19.696  250.339 24.213  277.465 29.873  -27.12555      38.45374 
1 1 1 -19 -16 19 o 177.368 17.052  39.907    7.2120  38.869    8.6648  42.249    13.012  172.799 21.215  172.508 32.433  0.2913361      38.75507 
1 1 1 -19 -16 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -16 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -16 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -15 1  o 155.977 11.549  29.877    4.3180  31.552    8.6739  29.325    4.9788  156.264 23.738  154.035 13.525  2.228577       27.32046 
1 1 1 -19 -15 2  o 121.270 14.658  18.333    4.2044  20.151    6.6080  17.096    5.4498  124.687 22.791  115.418 20.299  9.269226       30.52041 
1 1 1 -19 -15 3  o 188.398 22.326  45.212    9.9575  0.0000    0.0000  45.212    9.9575  ?       ?       188.398 22.326  0.000000       22.32579 
1 1 1 -19 -15 4  o 162.087 12.702  32.336    4.9310  29.534    9.1016  33.500    5.8666  150.367 26.013  164.400 14.944  -14.03387      30.00006 
1 1 1 -19 -15 5  o 206.193 12.280  52.149    6.0854  52.519    8.8956  51.824    8.3431  205.025 18.159  204.045 17.093  0.9793549      24.93873 
1 1 1 -19 -15 6  o 166.704 17.826  34.799    7.0630  28.638    9.8677  41.271    10.114  146.849 28.863  179.278 23.967  -32.42935      37.51675 
1 1 1 -19 -15 7  o 288.306 26.291  106.903   18.098  109.110   22.148  102.467   31.398  286.734 32.571  261.131 51.635  25.60349       61.04920 
1 1 1 -19 -15 8  o 152.275 14.162  28.701    5.1467  30.219    6.5808  26.311    8.2588  155.175 17.894  142.127 24.980  13.04788       30.72791 
1 1 1 -19 -15 9  o 137.187 16.594  23.571    5.3843  24.688    8.1218  22.695    7.1920  137.350 25.429  132.325 23.367  5.024658       34.53477 
1 1 1 -19 -15 10 o 67.402  25.185  4.6388    5.5102  0.0000    0.0000  4.6388    5.5102  ?       ?       67.402  25.185  0.000000       25.18460 
1 1 1 -19 -15 11 o 140.117 18.192  24.781    6.0087  23.861    8.9912  25.524    8.0772  133.452 28.756  139.762 24.849  -6.309723      38.00504 
1 1 1 -19 -15 12 o 280.869 16.646  98.034    11.237  90.792    14.436  109.165   17.897  267.059 22.603  290.815 25.758  -23.75549      34.26881 
1 1 1 -19 -15 13 o 66.476  24.768  4.5911    5.3219  4.5911    5.3219  0.0000    0.0000  66.476  24.768  ?       ?       0.000000       24.76796 
1 1 1 -19 -15 14 o 142.947 16.128  25.624    5.4690  24.648    7.2008  26.955    8.4071  137.853 22.405  143.036 25.269  -5.182800      33.77165 
1 1 1 -19 -15 15 o 189.555 19.219  45.529    8.6737  59.714    12.619  32.823    11.942  214.131 24.871  153.591 33.178  60.54008       41.46491 
1 1 1 -19 -15 16 o 207.992 26.666  57.212    13.083  0.0000    0.0000  57.212    13.083  ?       ?       207.992 26.666  0.000000       26.66630 
1 1 1 -19 -15 17 o 280.675 19.735  100.115   13.288  90.009    20.418  107.539   17.501  253.975 34.165  286.172 25.601  -32.19731      42.69302 
1 1 1 -19 -15 18 o 114.819 22.427  17.443    5.9937  18.937    8.7076  16.098    8.2626  116.160 30.621  107.305 30.474  8.855759       43.20118 
1 1 1 -19 -15 19 o 161.337 19.266  33.420    7.3563  41.541    11.026  26.905    9.8757  175.538 26.871  138.631 30.351  36.90663       40.53639 
1 1 1 -19 -15 20 o 168.402 27.124  38.557    10.653  41.383    11.766  25.705    25.094  173.105 29.192  126.628 51.762  46.47702       59.42633 
1 1 1 -19 -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -15 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -15 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -14 1  o 87.779  14.767  9.7068    3.0185  5.5445    3.9181  15.784    4.7345  67.041  21.433  111.559 18.206  -44.51810      28.12190 
1 1 1 -19 -14 2  o 251.411 15.507  78.003    9.3665  0.0000    0.0000  78.003    9.3665  ?       ?       251.411 15.507  0.000000       15.50720 
1 1 1 -19 -14 3  o 423.033 20.989  223.780   21.370  223.265   28.249  224.469   32.674  416.773 28.242  413.364 33.015  3.408813       43.44670 
1 1 1 -19 -14 4  o 207.240 21.850  54.232    10.768  80.454    66.607  53.528    10.911  201.418 83.533  205.679 22.331  -4.261124      86.46690 
1 1 1 -19 -14 5  o 319.417 18.408  126.670   14.135  132.070   16.951  114.342   25.611  324.407 21.769  291.379 37.258  33.02875       43.15169 
1 1 1 -19 -14 6  o 222.059 27.489  63.666    14.423  63.666    14.423  0.0000    0.0000  222.059 27.489  ?       ?       0.000000       27.48949 
1 1 1 -19 -14 7  o 175.625 13.611  37.969    5.7260  42.448    7.4649  31.567    8.9248  184.814 16.918  156.629 24.396  28.18480       29.68825 
1 1 1 -19 -14 8  o 235.503 14.149  68.207    8.0075  62.880    15.652  70.095    9.3194  218.981 30.427  238.037 16.315  -19.05563      34.52555 
1 1 1 -19 -14 9  o 167.087 17.290  34.826    6.8739  0.0000    0.0000  34.826    6.8739  ?       ?       167.087 17.290  0.000000       17.29004 
1 1 1 -19 -14 10 o 366.698 17.437  166.623   15.392  198.281   22.936  140.684   20.762  395.517 24.135  331.552 26.149  63.96518       35.58494 
1 1 1 -19 -14 11 o 440.160 18.200  240.657   19.299  248.254   30.290  235.465   25.039  437.939 28.808  430.778 24.173  7.160431       37.60646 
1 1 1 -19 -14 12 o 127.284 29.191  21.720    8.7787  21.720    8.7787  0.0000    0.0000  127.284 29.191  ?       ?       0.000000       29.19065 
1 1 1 -19 -14 13 o 186.809 18.031  43.721    8.0313  38.036    11.862  48.533    10.913  168.723 30.231  194.428 23.741  -25.70480      38.43920 
1 1 1 -19 -14 14 o 264.872 20.962  88.684    13.295  94.132    19.632  84.069    18.069  265.988 31.161  251.836 30.330  14.15248       43.48466 
1 1 1 -19 -14 15 o 290.427 29.607  111.598   20.469  0.0000    0.0000  111.598   20.469  ?       ?       290.427 29.607  0.000000       29.60660 
1 1 1 -19 -14 16 o 272.162 17.289  92.610    11.302  82.552    14.538  107.974   17.967  252.822 24.110  287.797 26.144  -34.97510      35.56342 
1 1 1 -19 -14 17 o 363.116 17.241  164.929   15.071  156.137   22.828  171.721   20.065  343.948 27.726  365.780 22.836  -21.83115      35.91932 
1 1 1 -19 -14 18 o 77.264  23.383  7.8148    4.7339  8.0919    6.0115  7.3625    7.6805  79.580  26.617  80.032  29.767  -0.4522324     39.93187 
1 1 1 -19 -14 19 f 116.793 23.978  18.238    6.5342  21.461    6.8508  -14.2381  21.748  127.328 23.138  83.944  39.832  43.38395       46.06440 
1 1 1 -19 -14 20 o 208.180 16.445  54.586    8.1981  51.035    10.305  60.710    13.532  198.126 21.909  212.554 26.977  -14.42804      34.75244 
1 1 1 -19 -14 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -14 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -13 1  o 134.435 19.320  22.808    6.0907  0.0000    0.0000  22.808    6.0907  ?       ?       134.435 19.320  0.000000       19.32035 
1 1 1 -19 -13 2  o 139.590 14.735  24.127    4.8909  32.223    7.7327  18.729    6.3144  159.881 20.505  120.698 22.497  39.18344       30.43960 
1 1 1 -19 -13 3  o 151.691 11.625  28.192    4.2250  32.124    8.6407  26.956    4.8434  158.748 23.233  147.877 13.723  10.87030       26.98365 
1 1 1 -19 -13 4  o 208.859 11.914  53.330    5.9823  52.021    8.8963  54.411    8.0827  204.558 18.204  209.900 16.072  -5.341370      24.28390 
1 1 1 -19 -13 5  o 107.140 27.148  15.086    7.0296  15.086    7.0296  0.0000    0.0000  107.140 27.148  ?       ?       0.000000       27.14816 
1 1 1 -19 -13 6  o 161.541 12.025  31.979    4.6561  35.616    6.8706  28.891    6.3319  169.308 17.040  152.182 17.556  17.12675       24.46561 
1 1 1 -19 -13 7  o 159.132 13.292  31.144    5.0600  29.850    9.5758  31.645    5.9600  151.494 27.181  159.855 15.643  -8.360443      31.36075 
1 1 1 -19 -13 8  o 172.508 17.035  36.979    7.0020  0.0000    0.0000  36.979    7.0020  ?       ?       172.508 17.035  0.000000       17.03459 
1 1 1 -19 -13 9  o 133.062 13.357  21.852    4.2328  24.723    6.5811  19.826    5.5280  139.832 20.069  125.299 18.858  14.53269       27.53892 
1 1 1 -19 -13 10 o 89.947  19.899  10.420    4.2064  11.319    7.5990  10.022    5.0508  93.971  29.827  87.828  23.400  6.142525       37.91064 
1 1 1 -19 -13 11 o 163.309 28.208  34.916    10.720  34.916    10.720  0.0000    0.0000  163.309 28.208  ?       ?       0.000000       28.20839 
1 1 1 -19 -13 12 o 297.227 19.692  110.334   14.051  115.591   82.023  110.175   14.262  218.079 91.730  296.848 20.017  -78.76926      93.88863 
1 1 1 -19 -13 13 o 243.005 15.444  72.962    9.0135  77.604    12.108  67.193    13.499  248.583 20.354  229.046 24.807  19.53685       32.08835 
1 1 1 -19 -13 14 o 302.203 23.900  116.355   17.295  0.0000    0.0000  116.355   17.295  ?       ?       302.203 23.900  0.000000       23.89997 
1 1 1 -19 -13 15 o 53.377  21.474  1.8598    4.2399  1.5229    5.8748  2.2259    6.1251  59.506  24.754  62.326  25.536  -2.819950      35.56526 
1 1 1 -19 -13 16 o 177.686 17.473  39.603    7.3986  41.024    11.787  38.679    9.5041  175.542 28.812  173.104 23.336  2.438049       37.07637 
1 1 1 -19 -13 17 f 112.750 19.804  16.395    5.1941  16.787    8.5915  16.169    6.5208  110.542 30.965  110.133 25.087  0.4093323      39.85196 
1 1 1 -19 -13 18 f 303.681 37.125  129.982   26.653  129.982   26.653  0.0000    0.0000  303.681 37.125  ?       ?       0.000000       37.12497 
1 1 1 -19 -13 19 o 202.918 19.579  52.493    9.4727  53.057    13.797  51.991    13.029  197.440 29.877  196.546 28.271  0.8949432      41.13225 
1 1 1 -19 -13 20 o 403.403 27.711  217.257   26.824  191.376   40.690  237.150   35.674  343.643 50.555  407.397 36.662  -63.75391      62.44897 
1 1 1 -19 -13 21 o 131.449 28.559  23.958    8.8036  0.0000    0.0000  23.958    8.8036  ?       ?       131.449 28.559  0.000000       28.55935 
1 1 1 -19 -13 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -13 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -12 1  o 83.738  20.215  9.0217    4.0399  -13.7292  52.898  9.1552    4.0518  138.549 64.592  84.361  20.168  54.18841       67.66702 
1 1 1 -19 -12 2  o 267.743 17.536  88.559    11.273  98.639    18.096  82.167    14.411  278.278 27.286  255.481 23.632  22.79698       36.09717 
1 1 1 -19 -12 3  o 42.095  16.908  1.0501    2.6243  -0.4666   4.2035  2.0189    3.3594  46.597  20.206  50.102  19.434  -3.504642      28.03511 
1 1 1 -19 -12 4  o 89.854  20.774  10.388    4.4164  10.388    4.4164  0.0000    0.0000  89.854  20.774  ?       ?       0.000000       20.77401 
1 1 1 -19 -12 5  o 190.589 16.111  44.849    7.3438  35.500    11.417  51.448    9.5913  164.893 29.775  203.112 19.811  -38.21883      35.76343 
1 1 1 -19 -12 6  o 266.703 14.227  87.177    9.1273  83.927    12.839  90.498    12.978  259.511 20.663  269.769 20.071  -10.25815      28.80609 
1 1 1 -19 -12 7  o 274.537 21.295  94.079    14.004  0.0000    0.0000  94.079    14.004  ?       ?       274.537 21.295  0.000000       21.29501 
1 1 1 -19 -12 8  o 100.090 17.568  12.671    4.0905  9.0219    5.3750  17.693    6.3053  84.012  24.797  117.212 23.104  -33.20022      33.89233 
1 1 1 -19 -12 9  o 259.116 17.264  82.970    10.738  88.887    18.616  80.020    13.146  262.388 29.922  252.737 21.756  9.651413       36.99548 
1 1 1 -19 -12 10 o 132.410 29.196  23.149    9.0816  23.149    9.0816  0.0000    0.0000  132.410 29.196  ?       ?       0.000000       29.19587 
1 1 1 -19 -12 11 o 219.464 13.208  59.052    6.9656  67.007    10.747  53.289    9.1470  231.845 19.378  206.885 18.509  24.95917       26.79675 
1 1 1 -19 -12 12 o 196.795 12.791  47.498    6.0444  44.855    9.3492  49.397    7.9228  188.761 20.863  199.653 16.587  -10.89163      26.65322 
1 1 1 -19 -12 13 o 295.940 23.234  110.667   16.467  0.0000    0.0000  110.667   16.467  ?       ?       295.940 23.234  0.000000       23.23438 
1 1 1 -19 -12 14 o 168.755 24.572  36.685    9.7172  27.461    60.888  36.926    9.8433  161.431 73.012  169.208 24.835  -7.776138      77.12006 
1 1 1 -19 -12 15 o 341.313 22.194  147.138   18.189  169.997   28.598  131.609   23.571  357.181 33.557  315.929 31.315  41.25269       45.89867 
1 1 1 -19 -12 16 o 237.579 14.128  69.622    8.0670  59.578    11.901  78.160    10.973  215.801 23.207  250.008 18.306  -34.20703      29.55811 
1 1 1 -19 -12 17 o 307.663 24.272  121.580   17.883  121.580   17.883  0.0000    0.0000  307.663 24.272  ?       ?       0.000000       24.27189 
1 1 1 -19 -12 18 o 80.765  22.806  8.5608    4.6410  3.7944    6.2725  14.327    6.8990  66.777  26.363  102.995 27.306  -36.21725      37.95528 
1 1 1 -19 -12 19 o 280.859 16.383  98.537    11.060  103.928   15.169  92.417    16.162  284.493 22.263  265.737 25.504  18.75650       33.85380 
1 1 1 -19 -12 20 o 362.525 21.016  168.088   18.315  0.0000    0.0000  168.088   18.315  ?       ?       362.525 21.016  0.000000       21.01631 
1 1 1 -19 -12 21 o 245.112 15.795  75.275    9.2971  89.842    12.670  58.280    13.685  265.066 19.945  207.606 28.018  57.45982       34.39208 
1 1 1 -19 -12 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -12 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -12 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -11 1  o 260.336 20.095  84.187    12.533  121.265   36.998  79.381    13.320  289.901 54.871  252.003 22.118  37.89876       59.16140 
1 1 1 -19 -11 2  o 145.639 11.826  25.973    4.1224  32.391    5.9647  20.103    5.7039  162.013 15.436  126.369 19.308  35.64388       24.71982 
1 1 1 -19 -11 3  o 141.320 55.093  22.930    27.102  22.930    27.102  0.0000    0.0000  141.320 55.093  ?       ?       0.000000       55.09296 
1 1 1 -19 -11 4  o 267.556 13.478  87.500    8.6782  91.368    12.627  84.038    11.947  271.650 19.381  260.559 19.125  11.09097       27.22836 
1 1 1 -19 -11 5  o 229.831 14.062  64.697    7.7652  64.587    14.567  64.741    9.1779  225.232 27.349  229.236 16.698  -4.004288      32.04366 
1 1 1 -19 -11 6  o 100.652 18.114  12.814    4.2399  0.0000    0.0000  12.814    4.2399  ?       ?       100.652 18.114  0.000000       18.11438 
1 1 1 -19 -11 7  o 66.462  19.836  5.5252    3.4240  -0.4855   6.2284  8.1285    4.0990  56.904  24.636  79.633  21.018  -22.72870      32.38279 
1 1 1 -19 -11 8  o 442.326 17.214  240.618   18.347  212.264   29.053  259.428   23.663  408.015 29.697  456.972 21.509  -48.95685      36.66782 
1 1 1 -19 -11 9  o 215.094 19.483  57.561    10.008  55.890    14.388  59.128    13.930  208.057 29.468  214.977 27.466  -6.919830      40.28308 
1 1 1 -19 -11 10 o 176.156 18.317  38.627    7.6762  39.948    8.4612  32.485    18.249  178.679 19.955  152.253 45.874  26.42560       50.02583 
1 1 1 -19 -11 11 o 241.044 14.319  71.312    8.2950  74.481    11.765  68.180    11.697  244.438 20.115  233.479 20.974  10.95857       29.06061 
1 1 1 -19 -11 12 o 201.555 13.999  49.920    6.7697  52.215    13.687  49.177    7.7893  200.575 29.114  199.412 16.322  1.162964       33.37748 
1 1 1 -19 -11 13 o 129.290 19.087  21.108    5.7789  32.137    59.884  21.005    5.8060  168.354 74.527  128.921 19.242  39.43277       76.97079 
1 1 1 -19 -11 14 o 398.849 20.541  198.629   19.712  202.087   26.037  193.986   30.173  397.322 27.310  384.452 32.822  12.87033       42.69799 
1 1 1 -19 -11 15 o 252.376 15.037  78.554    9.1205  80.672    12.730  76.320    13.073  253.253 21.010  245.670 22.284  7.582565       30.62688 
1 1 1 -19 -11 16 o 91.768  28.138  10.996    6.8253  10.996    6.8253  0.0000    0.0000  91.768  28.138  ?       ?       0.000000       28.13843 
1 1 1 -19 -11 17 o 347.277 16.890  149.805   14.118  142.480   19.997  157.086   19.936  333.102 25.049  350.945 23.668  -17.84332      34.46210 
1 1 1 -19 -11 18 o 75.763  24.324  7.2769    5.0424  12.028    7.8655  3.9619    6.5700  95.286  30.357  68.330  26.979  26.95609       40.61315 
1 1 1 -19 -11 19 o 162.128 18.870  33.380    7.2481  0.0000    0.0000  33.380    7.2481  ?       ?       162.128 18.870  0.000000       18.86988 
1 1 1 -19 -11 20 o 230.810 18.200  67.289    10.060  73.821    16.747  63.602    12.583  233.020 30.500  220.833 23.985  12.18730       38.80148 
1 1 1 -19 -11 21 o 458.890 24.467  274.912   27.008  270.405   48.316  276.961   32.572  410.513 49.767  452.158 30.008  -41.64478      58.11345 
1 1 1 -19 -11 22 o 206.510 31.981  59.717    15.430  59.717    15.430  0.0000    0.0000  206.510 31.981  ?       ?       0.000000       31.98099 
1 1 1 -19 -11 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -11 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -10 1  o 159.834 9.3712  31.083    3.6003  34.372    6.2467  29.447    4.4056  166.982 15.679  155.183 11.849  11.79843       19.65255 
1 1 1 -19 -10 2  o 305.787 21.622  116.075   15.859  116.075   15.859  0.0000    0.0000  305.787 21.622  ?       ?       0.000000       21.62166 
1 1 1 -19 -10 3  o 88.695  12.438  9.7515    2.5903  7.4404    5.6824  10.358    2.9103  78.602  25.865  91.236  13.630  -12.63402      29.23642 
1 1 1 -19 -10 4  o 155.910 10.639  29.643    3.9804  31.839    8.7873  29.076    4.4647  158.624 23.669  154.176 12.092  4.447479       26.57881 
1 1 1 -19 -10 5  o 261.558 22.566  85.260    14.111  0.0000    0.0000  85.260    14.111  ?       ?       261.558 22.566  0.000000       22.56641 
1 1 1 -19 -10 6  o 163.485 18.381  33.205    7.1292  35.339    25.194  33.019    7.4330  160.552 54.493  162.791 19.287  -2.239456      57.80554 
1 1 1 -19 -10 7  o 245.789 15.218  74.070    8.9859  72.192    12.039  76.433    13.502  240.998 20.899  247.337 22.870  -6.339264      30.98059 
1 1 1 -19 -10 8  o 145.946 14.983  26.282    5.2044  21.454    9.6565  28.259    6.1785  127.559 31.537  150.872 17.274  -23.31239      35.95783 
1 1 1 -19 -10 9  o 136.505 24.924  23.918    7.9114  22.391    9.4336  27.539    14.525  130.441 30.504  142.476 40.384  -12.03494      50.60999 
1 1 1 -19 -10 10 o 120.325 16.874  18.092    4.7672  9.2753    6.8745  26.259    6.6166  86.832  28.442  144.712 19.429  -57.88092      34.44496 
1 1 1 -19 -10 11 o 214.293 16.622  56.686    8.5325  63.206    14.822  53.454    10.435  221.951 28.304  206.622 21.220  15.32904       35.37535 
1 1 1 -19 -10 12 o 258.365 18.435  82.720    11.424  0.0000    0.0000  82.720    11.424  ?       ?       258.365 18.435  0.000000       18.43533 
1 1 1 -19 -10 13 o 213.718 12.458  55.895    6.4000  58.087    10.373  54.547    8.1323  215.566 20.166  210.148 16.153  5.418381       25.83773 
1 1 1 -19 -10 14 o 59.491  22.064  3.5279    4.2142  2.3445    6.4866  4.3921    5.5434  64.464  26.330  67.051  25.217  -2.586739      36.45797 
1 1 1 -19 -10 15 o 121.473 30.899  19.805    9.0817  19.805    9.0817  0.0000    0.0000  121.473 30.899  ?       ?       0.000000       30.89945 
1 1 1 -19 -10 16 o 97.460  19.911  12.237    4.5264  18.766    8.5740  9.7137    5.3296  118.175 30.003  86.357  24.458  31.81870       38.70925 
1 1 1 -19 -10 17 o 248.958 19.328  77.729    11.526  68.139    18.210  84.138    14.888  223.980 34.805  256.336 24.349  -32.35693      42.47670 
1 1 1 -19 -10 18 o 181.404 17.831  41.305    7.7081  0.0000    0.0000  41.305    7.7081  ?       ?       181.404 17.831  0.000000       17.83051 
1 1 1 -19 -10 19 o 67.922  21.928  5.7641    4.0941  8.5183    6.8782  4.2528    5.0949  82.708  28.462  64.480  24.191  18.22822       37.35421 
1 1 1 -19 -10 20 o 184.770 15.728  42.692    6.9493  40.697    9.3571  45.145    10.378  177.312 22.355  186.166 23.621  -8.854736      32.52164 
1 1 1 -19 -10 21 o 120.113 17.333  18.410    4.8810  21.758    7.5718  16.030    6.3847  127.190 25.546  109.095 24.804  18.09458       35.60717 
1 1 1 -19 -10 22 o 416.475 22.033  223.922   22.075  202.972   28.307  256.434   35.263  384.950 30.713  426.297 34.560  -41.34723      46.23478 
1 1 1 -19 -10 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -10 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -9  1  o 189.017 15.875  43.923    7.1774  43.923    7.1774  0.0000    0.0000  189.017 15.875  ?       ?       0.000000       15.87498 
1 1 1 -19 -9  2  o 407.263 18.503  203.715   18.145  204.529   22.610  202.242   30.414  406.117 23.157  399.185 31.822  6.932556       39.35575 
1 1 1 -19 -9  3  o 170.735 14.377  35.758    5.8713  33.064    9.1275  37.659    7.6682  161.787 24.103  174.364 18.498  -12.57736      30.38319 
1 1 1 -19 -9  4  o 110.361 25.076  15.687    6.5289  0.0000    0.0000  15.687    6.5289  ?       ?       110.361 25.076  0.000000       25.07627 
1 1 1 -19 -9  5  o 324.025 17.100  128.753   13.329  120.144   17.440  140.846   20.669  310.843 23.412  335.719 25.697  -24.87634      34.76251 
1 1 1 -19 -9  6  o 119.846 14.055  17.728    3.9893  13.557    10.789  18.388    4.2937  105.516 35.660  121.927 14.895  -16.41032      38.64630 
1 1 1 -19 -9  7  o 317.375 14.801  123.102   11.309  140.195   16.836  109.047   15.267  336.772 20.809  296.634 21.463  40.13818       29.89434 
1 1 1 -19 -9  8  o 276.290 32.468  97.984    21.244  97.984    21.244  0.0000    0.0000  276.290 32.468  ?       ?       0.000000       32.46791 
1 1 1 -19 -9  9  o 320.864 15.603  126.107   12.051  131.422   18.995  122.527   15.590  324.211 24.448  314.560 20.643  9.651459       31.99702 
1 1 1 -19 -9  10 o 217.073 13.523  57.654    7.0517  64.378    14.787  55.675    8.0228  224.818 27.837  212.795 15.728  12.02332       31.97307 
1 1 1 -19 -9  11 o 293.187 25.614  108.350   17.948  0.0000    0.0000  108.350   17.948  ?       ?       293.187 25.614  0.000000       25.61412 
1 1 1 -19 -9  12 o 151.972 15.197  28.537    5.5010  23.632    7.9732  32.993    7.5995  135.347 25.332  162.299 19.805  -26.95131      32.15467 
1 1 1 -19 -9  13 o 77.331  20.508  7.6753    3.8908  3.2839    6.5070  10.119    4.8542  67.193  26.747  88.454  22.639  -21.26138      35.04146 
1 1 1 -19 -9  14 f 168.674 30.594  37.442    12.000  37.442    12.000  0.0000    0.0000  168.674 30.594  ?       ?       0.000000       30.59432 
1 1 1 -19 -9  15 o 243.174 15.682  72.944    9.1577  77.003    17.300  71.364    10.794  243.193 30.109  239.392 18.828  3.801208       35.51081 
1 1 1 -19 -9  16 o 110.772 16.893  15.464    4.3750  16.766    7.1224  14.676    5.5444  112.651 26.614  106.371 22.304  6.279633       34.72431 
1 1 1 -19 -9  17 o 89.184  26.654  10.372    6.1793  0.0000    0.0000  10.372    6.1793  ?       ?       89.184  26.654  0.000000       26.65409 
1 1 1 -19 -9  18 o 121.110 15.700  18.392    4.4825  28.545    7.6230  13.026    5.5418  149.139 21.817  99.487  23.457  49.65168       32.03493 
1 1 1 -19 -9  19 o 56.600  21.946  2.7901    4.2822  5.3995    6.5763  0.8693    5.6424  72.447  27.418  56.681  23.962  15.76607       36.41277 
1 1 1 -19 -9  20 o 195.006 14.398  47.226    6.7308  52.129    10.102  43.311    9.0262  201.845 21.039  183.999 20.677  17.84595       29.49839 
1 1 1 -19 -9  21 o 210.716 22.299  57.443    11.172  57.443    11.172  0.0000    0.0000  210.716 22.299  ?       ?       0.000000       22.29892 
1 1 1 -19 -9  22 o 220.473 14.304  60.530    7.5727  79.505    11.342  45.266    10.172  250.038 18.929  185.905 23.166  64.13329       29.91621 
1 1 1 -19 -9  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -9  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -9  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -8  1  o 64.450  16.815  5.2593    2.6435  2.2438    3.9560  7.6922    3.5534  54.013  21.051  77.722  19.080  -23.70883      28.41135 
1 1 1 -19 -8  2  o 111.593 12.877  15.331    3.4056  14.746    4.8176  15.915    4.8148  108.179 19.147  112.662 18.331  -4.482880      26.50746 
1 1 1 -19 -8  3  o 444.510 33.769  250.822   35.969  0.0000    0.0000  250.822   35.969  ?       ?       444.510 33.769  0.000000       33.76940 
1 1 1 -19 -8  4  o 237.370 12.000  68.586    6.8544  86.114    12.864  61.637    8.1001  264.127 20.330  224.442 15.036  39.68517       25.28559 
1 1 1 -19 -8  5  o 146.715 14.386  26.451    5.0302  30.035    7.4196  23.402    6.8428  155.176 20.291  136.380 21.494  18.79611       29.55808 
1 1 1 -19 -8  6  o 244.058 17.617  73.207    10.311  86.228    17.630  66.439    12.711  261.479 28.383  230.939 23.108  30.54059       36.60013 
1 1 1 -19 -8  7  o 64.580  28.466  -2.0039   8.6481  -2.0039   8.6481  0.0000    0.0000  64.580  28.466  ?       ?       0.000000       28.46647 
1 1 1 -19 -8  8  o 331.628 16.721  134.758   13.344  149.432   23.596  127.857   16.180  344.472 28.631  321.640 20.951  22.83188       35.47802 
1 1 1 -19 -8  9  o 93.517  21.775  11.211    4.8241  12.270    8.8833  10.768    5.7450  99.440  32.316  91.624  25.192  7.816330       40.97501 
1 1 1 -19 -8  10 o 160.761 15.983  31.894    6.1211  0.0000    0.0000  31.894    6.1211  ?       ?       160.761 15.983  0.000000       15.98291 
1 1 1 -19 -8  11 o 231.901 16.348  66.154    9.0940  64.480    12.963  67.776    12.761  226.490 24.075  232.649 23.022  -6.158127      33.31089 
1 1 1 -19 -8  12 o 85.250  23.176  9.3409    4.8942  5.2281    9.3626  10.887    5.7411  81.225  32.163  91.826  25.158  -10.60078      40.83387 
1 1 1 -19 -8  13 o 320.339 33.465  133.483   25.499  133.483   25.499  0.0000    0.0000  320.339 33.465  ?       ?       0.000000       33.46472 
1 1 1 -19 -8  14 o 281.437 26.116  100.607   17.542  101.291   22.953  99.647    27.202  277.063 35.101  269.072 43.347  7.990753       55.77633 
1 1 1 -19 -8  15 o 162.700 14.003  32.621    5.4468  19.626    10.105  37.942    6.4665  120.836 33.484  175.188 15.447  -54.35175      36.87564 
1 1 1 -19 -8  16 o 98.077  25.429  12.624    6.0708  0.0000    0.0000  12.624    6.0708  ?       ?       98.077  25.429  0.000000       25.42916 
1 1 1 -19 -8  17 o 180.362 20.309  41.059    8.6896  20.693    55.656  41.568    8.7975  154.009 69.715  181.439 20.439  -27.43011      72.64956 
1 1 1 -19 -8  18 o 256.496 15.121  81.325    9.3219  85.517    19.747  80.122    10.574  252.342 33.219  253.640 17.373  -1.298370      37.48820 
1 1 1 -19 -8  19 o 421.176 26.334  229.711   26.643  241.736   91.692  228.602   27.844  274.302 102.686 418.653 27.705  -144.3507      106.3574 
1 1 1 -19 -8  20 o 150.777 70.248  30.415    62.412  30.415    62.412  0.0000    0.0000  150.777 70.248  ?       ?       0.000000       70.24818 
1 1 1 -19 -8  21 o 118.904 23.885  18.796    6.6183  51.437    79.559  18.568    6.6414  156.652 74.849  118.069 24.115  38.58316       78.63785 
1 1 1 -19 -8  22 o 215.685 17.675  58.820    9.1228  42.453    69.856  59.104    9.2016  148.619 70.767  216.144 17.791  -67.52461      72.96910 
1 1 1 -19 -8  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -8  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -8  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -7  1  f 126.939 11.609  19.711    3.5183  22.634    4.8459  16.453    5.1162  135.538 15.063  114.464 19.193  21.07358       24.39809 
1 1 1 -19 -7  2  o 83.325  18.890  8.8243    3.7121  0.0000    0.0000  8.8243    3.7121  ?       ?       83.325  18.890  0.000000       18.89034 
1 1 1 -19 -7  3  o 510.456 25.512  322.961   31.340  253.784   51.189  364.438   39.637  436.931 49.392  539.301 30.568  -102.3695      58.08626 
1 1 1 -19 -7  4  o 275.775 13.848  92.697    9.1904  106.611   15.738  85.497    11.321  293.616 22.370  263.962 17.871  29.65353       28.63194 
1 1 1 -19 -7  5  o 202.342 14.127  50.037    6.8577  48.422    9.6470  51.687    9.7504  197.687 20.511  204.431 20.012  -6.744003      28.65615 
1 1 1 -19 -7  6  f 692.968 38.074  614.176   63.452  614.176   63.452  0.0000    0.0000  692.968 38.074  ?       ?       0.000000       38.07352 
1 1 1 -19 -7  7  o 310.512 14.939  117.705   11.166  109.850   16.597  124.200   15.092  297.559 23.289  317.667 19.777  -20.10867      30.55296 
1 1 1 -19 -7  8  o 262.917 14.964  84.497    9.4593  105.175   17.228  75.572    11.318  290.444 24.806  247.611 19.080  42.83339       31.29517 
1 1 1 -19 -7  9  o 347.847 24.215  150.524   20.208  0.0000    0.0000  150.524   20.208  ?       ?       347.847 24.215  0.000000       24.21463 
1 1 1 -19 -7  10 o 364.915 21.001  164.588   18.423  161.134   28.675  167.016   24.042  354.527 33.916  364.595 27.517  -10.06784      43.67437 
1 1 1 -19 -7  11 o 267.152 13.381  87.144    8.6027  95.718    14.730  82.705    10.598  277.344 22.183  259.327 17.022  18.01715       27.96155 
1 1 1 -19 -7  12 o 305.616 22.817  116.524   16.714  129.981   23.460  102.651   23.818  318.727 30.874  280.075 36.062  38.65140       47.47243 
1 1 1 -19 -7  13 o 263.008 23.498  86.825    14.763  91.125    18.779  79.868    23.888  266.543 29.686  242.231 42.392  24.31154       51.75280 
1 1 1 -19 -7  14 o 148.318 18.165  27.484    6.3687  20.260    10.409  31.807    8.0517  123.078 33.936  158.687 21.575  -35.60891      40.21375 
1 1 1 -19 -7  15 o 370.467 16.195  168.922   14.450  191.614   25.947  158.721   17.397  387.453 27.926  357.147 20.260  30.30652       34.50081 
1 1 1 -19 -7  16 o 90.998  25.404  10.787    5.7933  26.916    30.604  10.188    5.9000  145.551 57.983  88.695  25.927  56.85625       63.51571 
1 1 1 -19 -7  17 o 255.302 14.773  80.312    9.0663  73.013    19.663  82.282    10.217  232.064 36.284  257.781 16.504  -25.71684      39.86087 
1 1 1 -19 -7  18 o 84.828  25.428  9.3380    5.6177  20.558    12.147  6.2853    6.3360  121.852 37.570  74.980  27.177  46.87189       46.36888 
1 1 1 -19 -7  19 o 92.112  36.105  8.6546    11.692  8.6546    11.692  0.0000    0.0000  92.112  36.105  ?       ?       0.000000       36.10481 
1 1 1 -19 -7  20 o 68.775  22.102  5.9385    4.1626  11.603    10.068  4.7705    4.5717  95.788  34.317  64.813  23.136  30.97497       41.38700 
1 1 1 -19 -7  21 o 316.539 15.062  124.526   11.477  129.728   20.185  122.040   13.952  313.500 26.930  310.980 18.670  2.519623       32.76832 
1 1 1 -19 -7  22 o 229.146 20.977  67.486    11.476  0.0000    0.0000  67.486    11.476  ?       ?       229.146 20.977  0.000000       20.97706 
1 1 1 -19 -7  23 o 191.802 14.235  45.927    6.5448  50.058    13.068  44.544    7.5614  190.817 29.303  187.635 16.872  3.181854       33.81287 
1 1 1 -19 -7  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -7  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -6  1  o 345.124 15.815  145.342   13.142  152.849   20.916  140.446   16.893  351.231 24.827  337.921 20.807  13.30975       32.39320 
1 1 1 -19 -6  2  o 341.319 20.621  143.215   16.913  0.0000    0.0000  143.215   16.913  ?       ?       341.319 20.621  0.000000       20.62118 
1 1 1 -19 -6  3  o 223.268 13.224  60.750    7.0959  54.286    11.895  64.321    8.8415  208.667 24.051  229.251 16.077  -20.58499      28.92913 
1 1 1 -19 -6  4  o 184.980 11.132  41.634    4.9483  40.492    11.115  41.916    5.5261  179.159 26.496  185.430 12.416  -6.271194      29.26037 
1 1 1 -19 -6  5  o 265.267 18.459  86.383    11.748  86.383    11.748  0.0000    0.0000  265.267 18.459  ?       ?       0.000000       18.45876 
1 1 1 -19 -6  6  o 203.034 16.221  50.555    7.8848  57.280    13.543  47.107    9.6978  213.461 26.874  194.906 20.937  18.55463       34.06755 
1 1 1 -19 -6  7  o 223.220 12.217  60.669    6.5589  53.160    10.850  64.993    8.2336  206.828 22.070  230.596 14.869  -23.76723      26.61116 
1 1 1 -19 -6  8  o 163.133 21.838  33.281    8.3848  0.0000    0.0000  33.281    8.3848  ?       ?       163.133 21.838  0.000000       21.83786 
1 1 1 -19 -6  9  o 89.974  19.217  10.291    4.0474  12.610    7.8702  9.4573    4.7193  99.725  30.143  86.029  22.478  13.69627       37.60164 
1 1 1 -19 -6  10 o 376.113 21.191  174.719   19.164  182.831   29.187  168.572   25.408  379.289 32.178  365.830 29.005  13.45898       43.32096 
1 1 1 -19 -6  11 o 241.050 14.322  71.076    8.2972  76.252    12.039  66.394    11.451  248.105 20.276  231.269 20.728  16.83633       28.99640 
1 1 1 -19 -6  12 o 391.901 36.641  199.746   34.266  199.746   34.266  0.0000    0.0000  391.901 36.641  ?       ?       0.000000       36.64149 
1 1 1 -19 -6  13 o 59.796  22.404  3.4034    4.3665  11.526    9.9660  1.4737    4.8576  98.301  34.239  55.509  22.742  42.79284       41.10323 
1 1 1 -19 -6  14 o 343.230 16.073  144.770   13.282  147.141   19.712  142.798   17.975  342.361 24.000  338.217 22.136  4.143677       32.64976 
1 1 1 -19 -6  15 f 277.759 16.970  95.237    11.326  0.0000    0.0000  95.237    11.326  ?       ?       277.759 16.970  0.000000       16.97045 
1 1 1 -19 -6  16 o 160.194 19.191  32.210    7.2744  31.681    13.873  32.410    8.5431  151.550 37.993  159.469 22.841  -7.918610      44.33095 
1 1 1 -19 -6  17 o 344.112 25.795  151.135   21.273  161.638   26.648  132.681   35.324  351.117 31.780  300.935 50.400  50.18140       59.58308 
1 1 1 -19 -6  18 o 344.046 27.198  152.812   22.407  152.812   22.407  0.0000    0.0000  344.046 27.198  ?       ?       0.000000       27.19769 
1 1 1 -19 -6  19 o 178.317 13.162  39.225    5.6263  79.458    12.597  29.200    6.2883  250.505 21.023  152.419 17.400  98.08574       27.29001 
1 1 1 -19 -6  20 o 121.816 18.674  18.959    5.3171  7.6811    9.8698  23.570    6.3112  85.881  33.312  135.641 19.861  -49.75989      38.78349 
1 1 1 -19 -6  21 o 172.293 20.256  38.023    8.2649  0.0000    0.0000  38.023    8.2649  ?       ?       172.293 20.256  0.000000       20.25632 
1 1 1 -19 -6  22 o 267.937 14.422  89.233    9.2948  79.333    16.532  93.809    11.239  242.495 28.801  273.141 17.130  -30.64589      33.51050 
1 1 1 -19 -6  23 o 65.199  24.091  4.7160    5.0157  20.480    11.088  0.6608    5.6240  117.900 35.809  55.440  23.697  62.46012       42.94002 
1 1 1 -19 -6  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -5  1  o 367.277 21.956  165.980   19.380  0.0000    0.0000  165.980   19.380  ?       ?       367.277 21.956  0.000000       21.95619 
1 1 1 -19 -5  2  o 173.088 14.009  36.631    5.8039  38.156    9.0560  35.568    7.5608  175.121 21.897  169.677 18.771  5.443848       28.84144 
1 1 1 -19 -5  3  o 98.044  13.691  11.897    3.1525  17.196    7.1980  10.639    3.5067  115.816 26.340  92.133  16.365  23.68253       31.00996 
1 1 1 -19 -5  4  o 321.393 19.507  126.723   15.064  126.723   15.064  0.0000    0.0000  321.393 19.507  ?       ?       0.000000       19.50657 
1 1 1 -19 -5  5  o 359.567 16.132  157.765   13.968  147.547   20.805  166.151   18.848  345.043 25.148  367.559 21.331  -22.51627      32.97622 
1 1 1 -19 -5  6  o 192.241 16.279  45.340    7.4845  49.460    11.639  42.435    9.7731  198.847 24.781  184.595 22.387  14.25232       33.39578 
1 1 1 -19 -5  7  o 392.239 20.343  189.013   19.198  0.0000    0.0000  189.013   19.198  ?       ?       392.239 20.343  0.000000       20.34297 
1 1 1 -19 -5  8  o 186.600 16.078  42.752    7.1725  41.844    10.846  43.457    9.5619  182.353 25.318  186.906 21.587  -4.553406      33.27133 
1 1 1 -19 -5  9  o 406.927 15.560  202.135   15.259  206.685   22.788  198.438   20.544  408.740 23.188  401.246 21.284  7.493683       31.47533 
1 1 1 -19 -5  10 o 563.741 27.344  396.880   37.105  383.884   48.891  414.536   56.982  546.684 37.266  563.470 42.194  -16.78546      56.29498 
1 1 1 -19 -5  11 o 103.691 29.858  13.855    7.8786  13.855    7.8786  0.0000    0.0000  103.691 29.858  ?       ?       0.000000       29.85788 
1 1 1 -19 -5  12 o 188.420 17.538  43.882    7.8862  46.963    13.236  42.186    9.8193  191.076 29.654  183.283 22.674  7.793045       37.32909 
1 1 1 -19 -5  13 o 370.117 17.047  168.365   15.191  146.770   20.716  193.486   22.343  341.845 25.280  393.664 23.618  -51.81900      34.59612 
1 1 1 -19 -5  14 o 150.195 20.461  28.388    7.2265  0.0000    0.0000  28.388    7.2265  ?       ?       150.195 20.461  0.000000       20.46091 
1 1 1 -19 -5  15 o 106.193 18.331  14.280    4.5299  20.997    10.592  12.777    5.0113  125.065 34.134  99.594  21.474  25.47033       40.32726 
1 1 1 -19 -5  16 o 301.979 20.130  113.695   14.592  101.051   22.604  122.728   19.106  276.220 34.657  310.756 25.696  -34.53528      43.14380 
1 1 1 -19 -5  17 o 124.868 30.633  20.931    9.1637  20.931    9.1637  0.0000    0.0000  124.868 30.633  ?       ?       0.000000       30.63287 
1 1 1 -19 -5  18 o 146.054 13.169  26.336    4.5937  47.828    10.301  21.001    5.1322  193.781 22.432  129.326 16.837  64.45457       28.04802 
1 1 1 -19 -5  19 o 85.888  21.863  9.6590    4.5442  3.7763    8.9943  11.675    5.2657  75.430  30.929  94.140  23.296  -18.71024      38.72146 
1 1 1 -19 -5  20 o 180.060 16.202  40.534    6.9681  0.0000    0.0000  40.534    6.9681  ?       ?       180.060 16.202  0.000000       16.20249 
1 1 1 -19 -5  21 o 235.143 17.080  69.387    9.6302  94.361    18.820  60.527    11.209  264.624 29.986  217.029 21.683  47.59511       37.00376 
1 1 1 -19 -5  22 o 208.287 18.512  55.054    9.2119  67.625    16.408  49.267    11.132  221.499 31.576  193.581 24.357  27.91795       39.87865 
1 1 1 -19 -5  23 o 216.323 17.370  59.261    8.9955  73.392    17.634  54.290    10.459  228.147 32.970  204.486 21.507  23.66104       39.36428 
1 1 1 -19 -5  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -4  1  o 255.650 14.483  79.657    8.9026  78.779    12.233  80.645    12.981  253.095 20.187  255.852 21.206  -2.756973      29.27792 
1 1 1 -19 -4  2  o 161.007 11.772  31.593    4.5443  28.411    9.5600  32.522    5.1651  149.460 27.508  163.170 13.225  -13.71027      30.52175 
1 1 1 -19 -4  3  o 474.249 30.973  280.734   35.269  280.734   35.269  0.0000    0.0000  474.249 30.973  ?       ?       0.000000       30.97315 
1 1 1 -19 -4  4  o 168.266 10.720  34.441    4.3322  36.977    7.7108  33.271    5.2369  173.074 18.753  165.033 13.255  8.041199       22.96466 
1 1 1 -19 -4  5  o 330.859 16.755  133.691   13.340  145.626   17.716  118.066   20.271  344.107 21.432  307.783 27.572  36.32413       34.92220 
1 1 1 -19 -4  6  o 529.606 30.857  350.579   39.282  0.0000    0.0000  350.579   39.282  ?       ?       529.606 30.857  0.000000       30.85658 
1 1 1 -19 -4  7  o 238.518 17.163  69.736    9.8172  84.122    25.594  67.254    10.630  252.762 43.510  233.812 18.996  18.94991       47.47612 
1 1 1 -19 -4  8  o 566.026 21.318  393.798   29.079  398.474   39.087  388.003   43.518  565.278 28.735  555.242 32.608  10.03558       43.46222 
1 1 1 -19 -4  9  o 338.815 14.653  139.998   11.958  130.305   19.197  146.143   15.285  323.795 24.745  345.180 18.408  -21.38483      30.84131 
1 1 1 -19 -4  10 o 393.968 22.430  191.914   21.246  191.914   21.246  0.0000    0.0000  393.968 22.430  ?       ?       0.000000       22.43014 
1 1 1 -19 -4  11 o 381.385 15.158  177.692   13.929  174.953   20.758  179.936   18.787  375.541 23.006  381.943 20.449  -6.401733      30.78009 
1 1 1 -19 -4  12 o 170.750 17.601  36.097    7.1519  35.237    11.682  36.612    9.0451  164.777 30.488  170.659 22.501  -5.881973      37.89217 
1 1 1 -19 -4  13 o 136.274 17.930  23.180    5.7560  0.0000    0.0000  23.180    5.7560  ?       ?       136.274 17.930  0.000000       17.93019 
1 1 1 -19 -4  14 o 478.770 20.408  284.052   23.535  302.461   34.187  267.469   32.447  487.581 29.176  458.167 29.491  29.41443       41.48426 
1 1 1 -19 -4  15 o 187.401 17.542  43.588    7.8444  47.762    12.876  41.124    9.8921  192.141 28.630  180.116 23.294  12.02510       36.90868 
1 1 1 -19 -4  16 o 127.606 16.930  20.379    5.0871  27.432    9.2309  17.302    6.0963  144.913 27.388  115.841 22.610  29.07150       35.51534 
1 1 1 -19 -4  17 o 142.211 21.883  25.834    7.2726  30.681    9.8363  19.989    10.801  152.980 27.650  121.241 34.975  31.73904       44.58470 
1 1 1 -19 -4  18 o 156.331 13.198  30.146    4.9345  55.052    10.227  22.587    5.6338  208.898 20.543  133.881 17.876  75.01720       27.23211 
1 1 1 -19 -4  19 o 157.750 16.364  31.114    6.1418  0.0000    0.0000  31.114    6.1418  ?       ?       157.750 16.364  0.000000       16.36426 
1 1 1 -19 -4  20 o 281.453 19.851  100.107   13.402  92.540    22.111  104.502   16.850  257.473 36.600  284.089 24.817  -26.61539      44.22021 
1 1 1 -19 -4  21 o 57.923  22.201  3.1540    4.3466  13.696    10.382  0.9137    4.7862  100.988 34.959  52.721  22.166  48.26658       41.39439 
1 1 1 -19 -4  22 o 189.290 18.678  45.575    8.4247  64.314    15.610  37.873    10.007  216.638 30.705  168.870 25.326  47.76802       39.80254 
1 1 1 -19 -4  23 o 211.833 37.178  65.837    18.320  65.837    18.320  0.0000    0.0000  211.833 37.178  ?       ?       0.000000       37.17756 
1 1 1 -19 -4  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -3  1  o 447.344 18.377  244.373   19.805  280.323   36.049  228.833   23.702  473.952 31.687  431.508 22.833  42.44440       39.05687 
1 1 1 -19 -3  2  o 31.458  15.238  -5.9221   3.5711  -1.8457   5.3934  -9.1042   4.7652  50.226  22.293  34.801  17.022  15.42484       28.04871 
1 1 1 -19 -3  3  o 525.490 23.930  339.736   30.280  357.519   39.548  314.542   47.073  535.875 30.697  497.571 39.511  38.30429       50.03400 
1 1 1 -19 -3  4  o 635.795 25.743  498.664   39.432  498.413   56.078  498.910   55.458  628.428 37.128  629.073 36.675  -0.6447144     52.18743 
1 1 1 -19 -3  5  o 674.050 29.637  564.733   48.110  559.733   76.106  568.060   62.090  655.581 48.427  669.399 38.583  -13.81830      61.91822 
1 1 1 -19 -3  6  o 377.720 20.308  175.048   18.451  198.056   41.698  169.447   20.575  390.112 45.104  370.730 23.103  19.38272       50.67648 
1 1 1 -19 -3  7  o 463.270 18.764  262.631   20.943  240.184   27.987  291.198   31.572  440.039 26.466  484.352 27.108  -44.31311      37.88516 
1 1 1 -19 -3  8  o 715.317 32.292  642.227   55.623  581.605   87.891  682.729   71.840  656.092 56.024  729.172 40.974  -73.08026      69.40846 
1 1 1 -19 -3  9  o 210.329 21.809  54.929    10.914  54.929    10.914  0.0000    0.0000  210.329 21.809  ?       ?       0.000000       21.80921 
1 1 1 -19 -3  10 o 66.574  23.894  4.6862    4.8835  9.9708    7.6962  1.1244    6.3184  90.952  30.109  61.354  25.609  29.59849       39.52674 
1 1 1 -19 -3  11 o 304.307 13.440  112.908   9.8496  91.695    14.311  131.999   13.577  271.831 21.995  328.066 17.202  -56.23468      27.92262 
1 1 1 -19 -3  12 o 428.446 31.559  233.572   32.414  0.0000    0.0000  233.572   32.414  ?       ?       428.446 31.559  0.000000       31.55862 
1 1 1 -19 -3  13 f 265.257 13.044  85.922    8.3276  73.978    13.045  94.138    10.819  243.287 22.463  276.815 16.260  -33.52844      27.73092 
1 1 1 -19 -3  14 o 363.451 15.646  162.064   13.697  166.284   23.560  159.910   16.834  362.421 27.123  359.444 19.472  2.977478       33.38894 
1 1 1 -19 -3  15 o 137.949 22.163  24.231    7.1312  21.044    11.395  26.283    9.1429  125.094 35.873  141.957 27.672  -16.86280      45.30582 
1 1 1 -19 -3  16 o 107.838 25.963  15.255    6.6780  17.161    8.5825  12.331    10.631  113.547 30.615  100.581 35.339  12.96665       46.75631 
1 1 1 -19 -3  17 o 44.209  18.246  0.7892    3.1568  7.4035    8.1141  -0.3905   3.4267  82.698  30.626  42.029  18.234  40.66882       35.64340 
1 1 1 -19 -3  18 o 80.660  23.571  8.4147    4.8774  -3.8378   10.906  11.478    5.4531  68.686  30.998  93.463  24.034  -24.77634      39.22382 
1 1 1 -19 -3  19 o 65.183  23.226  4.7908    4.6054  8.3744    23.857  4.6521    4.6937  111.997 48.350  64.900  23.409  47.09642       53.71869 
1 1 1 -19 -3  20 o 220.326 15.156  60.324    8.0125  43.045    15.291  66.865    9.4076  173.540 37.586  231.191 16.973  -57.65202      41.24037 
1 1 1 -19 -3  21 o 187.760 16.886  44.319    7.5727  37.621    11.617  49.267    9.9858  165.963 30.103  195.725 21.486  -29.76247      36.98380 
1 1 1 -19 -3  22 o 151.031 28.454  31.137    9.9945  31.137    9.9945  0.0000    0.0000  151.031 28.454  ?       ?       0.000000       28.45394 
1 1 1 -19 -3  23 o 242.593 13.823  73.227    8.0621  76.067    14.371  71.923    9.7390  239.227 25.264  238.597 17.019  0.6297607      30.46142 
1 1 1 -19 -3  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 -2  1  o 238.786 15.710  69.604    9.0062  76.965    10.830  53.104    16.215  250.724 18.012  203.905 34.146  46.81926       38.60541 
1 1 1 -19 -2  2  o 229.169 19.671  64.553    10.778  64.553    10.778  0.0000    0.0000  229.169 19.671  ?       ?       0.000000       19.67065 
1 1 1 -19 -2  3  o 657.093 29.181  535.117   46.176  549.468   59.848  514.008   72.586  660.174 37.707  630.172 48.073  30.00226       61.09670 
1 1 1 -19 -2  4  o 321.934 13.894  126.061   10.773  132.814   14.485  117.699   16.118  329.565 18.276  309.350 21.719  20.21527       28.38546 
1 1 1 -19 -2  5  o 588.697 34.123  434.741   48.290  0.0000    0.0000  434.741   48.290  ?       ?       588.697 34.123  0.000000       34.12309 
1 1 1 -19 -2  6  o 236.737 16.250  68.544    9.2311  60.299    15.524  73.053    11.481  218.403 30.254  243.716 19.681  -25.31277      36.09208 
1 1 1 -19 -2  7  o 190.386 16.638  44.492    7.5708  41.124    12.971  46.233    9.3239  179.325 31.086  193.343 20.277  -14.01801      37.11423 
1 1 1 -19 -2  8  o 650.922 35.354  535.794   55.349  535.794   55.349  0.0000    0.0000  650.922 35.354  ?       ?       0.000000       35.35368 
1 1 1 -19 -2  9  o 169.108 15.221  35.101    6.1478  35.598    9.5982  34.755    8.0055  168.211 24.342  167.212 20.243  0.9992523      31.65874 
1 1 1 -19 -2  10 o 310.468 17.279  118.145   12.900  100.715   15.808  152.889   22.319  284.812 23.191  349.859 26.624  -65.04758      35.30780 
1 1 1 -19 -2  11 o 57.155  23.607  1.2871    5.2902  0.0000    0.0000  1.2871    5.2902  ?       ?       57.155  23.607  0.000000       23.60747 
1 1 1 -19 -2  12 o 174.133 17.732  37.538    7.3505  41.046    12.291  35.586    9.1713  178.505 29.554  168.003 23.233  10.50227       37.59247 
1 1 1 -19 -2  13 o 167.874 14.727  34.676    5.9085  34.517    8.9093  34.801    7.8941  165.302 22.942  166.868 19.993  -1.566208      30.43130 
1 1 1 -19 -2  14 o 178.152 14.143  39.003    6.0329  33.127    11.708  41.128    7.0395  158.554 31.694  182.490 16.144  -23.93597      35.56922 
1 1 1 -19 -2  15 o 376.263 25.939  179.075   23.419  179.075   23.419  0.0000    0.0000  376.263 25.939  ?       ?       0.000000       25.93902 
1 1 1 -19 -2  16 o 215.620 13.723  57.094    7.1065  73.806    11.350  46.319    9.1139  243.284 19.487  192.248 19.925  51.03650       27.87051 
1 1 1 -19 -2  17 o 197.265 13.108  47.812    6.2072  44.916    10.538  49.351    7.6812  187.441 23.824  199.559 16.079  -12.11807      28.74232 
1 1 1 -19 -2  18 o 301.604 23.725  115.825   17.136  0.0000    0.0000  115.825   17.136  ?       ?       301.604 23.725  0.000000       23.72455 
1 1 1 -19 -2  19 o 152.365 18.784  29.384    6.7634  31.378    12.509  28.561    8.0399  149.786 35.193  148.445 23.192  1.341446       42.14774 
1 1 1 -19 -2  20 o 279.467 13.583  96.414    9.1369  90.424    14.956  99.982    11.541  264.769 23.646  282.859 16.978  -18.09003      29.11000 
1 1 1 -19 -2  21 o 148.374 28.713  29.934    9.9134  29.934    9.9134  0.0000    0.0000  148.374 28.713  ?       ?       0.000000       28.71300 
1 1 1 -19 -2  22 o 72.522  23.455  6.7411    4.6828  15.257    8.7172  3.2869    5.5519  104.332 31.763  62.416  24.751  41.91606       40.26796 
1 1 1 -19 -2  23 o 53.504  22.097  1.5475    4.6341  2.1900    8.9001  1.3085    5.4279  70.222  29.906  56.215  23.619  14.00646       38.10798 
1 1 1 -19 -1  1  o 300.842 22.517  111.374   16.236  111.374   16.236  0.0000    0.0000  300.842 22.517  ?       ?       0.000000       22.51725 
1 1 1 -19 -1  2  o 436.418 18.494  232.516   19.442  262.532   27.786  203.724   27.213  461.680 25.022  405.495 27.969  56.18558       37.52830 
1 1 1 -19 -1  3  f 401.964 15.735  196.717   15.240  202.733   20.204  188.774   23.213  406.837 20.637  391.314 24.697  15.52341       32.18468 
1 1 1 -19 -1  4  o 815.461 48.373  860.494   94.804  0.0000    0.0000  860.494   94.804  ?       ?       815.461 48.373  0.000000       48.37252 
1 1 1 -19 -1  5  o 229.513 14.209  64.221    7.8346  68.073    11.665  61.054    10.575  235.042 20.770  222.698 19.878  12.34361       28.74912 
1 1 1 -19 -1  6  o 407.092 20.615  203.281   20.194  188.781   26.025  225.222   32.015  389.709 27.845  424.177 31.487  -34.46753      42.03274 
1 1 1 -19 -1  7  f 489.012 25.152  295.570   29.594  295.570   29.594  0.0000    0.0000  489.012 25.152  ?       ?       0.000000       25.15170 
1 1 1 -19 -1  8  o 291.459 13.993  103.496   9.8172  92.061    13.561  116.087   14.230  273.317 20.706  307.488 19.266  -34.17062      28.28266 
1 1 1 -19 -1  9  o 151.511 17.386  28.386    6.2443  15.827    9.3012  38.691    8.4252  111.087 32.575  176.574 20.123  -65.48685      38.28928 
1 1 1 -19 -1  10 o 339.237 28.176  144.396   22.868  0.0000    0.0000  144.396   22.868  ?       ?       339.237 28.176  0.000000       28.17550 
1 1 1 -19 -1  11 f 243.351 14.958  72.479    8.7455  63.047    18.419  75.225    9.9370  219.790 35.954  247.515 16.728  -27.72432      39.65519 
1 1 1 -19 -1  12 o 231.853 15.222  65.919    8.4732  55.802    15.386  70.322    10.151  207.824 31.665  238.853 17.730  -31.02887      36.29106 
1 1 1 -19 -1  13 o 341.592 16.094  143.181   13.236  137.964   19.450  147.680   18.063  331.796 24.453  344.608 21.823  -12.81204      32.77466 
1 1 1 -19 -1  14 o 302.733 25.213  115.562   18.260  115.562   18.260  0.0000    0.0000  302.733 25.213  ?       ?       0.000000       25.21312 
1 1 1 -19 -1  15 o 103.045 17.521  13.416    4.2029  48.832    9.2861  4.2926    4.7133  197.717 19.717  64.154  23.412  133.5627       30.60808 
1 1 1 -19 -1  16 o 405.169 18.839  203.670   18.377  203.560   26.753  203.768   25.287  398.665 27.974  400.184 26.319  -1.518463      38.40865 
1 1 1 -19 -1  17 o 72.180  25.939  5.8044    5.7569  0.0000    0.0000  5.8044    5.7569  ?       ?       72.180  25.939  0.000000       25.93877 
1 1 1 -19 -1  18 o 249.740 22.116  79.130    13.197  71.277    16.180  94.738    22.810  232.660 29.465  262.822 36.968  -30.16187      47.27409 
1 1 1 -19 -1  19 o 234.020 13.816  67.604    7.7710  68.083    12.198  67.277    10.082  230.927 22.151  231.600 18.176  -0.6729431     28.65351 
1 1 1 -19 -1  20 o 70.269  29.776  1.9220    8.7470  1.9220    8.7470  0.0000    0.0000  70.269  29.776  ?       ?       0.000000       29.77597 
1 1 1 -19 -1  21 o 212.202 14.801  56.056    7.5352  73.902    12.111  44.785    9.6249  240.219 21.098  186.239 21.820  53.97925       30.35139 
1 1 1 -19 -1  22 o 58.457  21.881  3.5396    4.1632  4.1470    8.5246  3.3493    4.7709  73.518  30.124  59.855  23.176  13.66275       38.00779 
1 1 1 -19 -1  23 o 229.006 16.121  65.980    8.8560  0.0000    0.0000  65.980    8.8560  ?       ?       229.006 16.121  0.000000       16.12110 
1 1 1 -19 0   1  o 659.935 26.487  536.581   42.114  540.936   59.720  532.273   59.397  655.744 37.884  650.381 37.994  5.362793       53.65388 
1 1 1 -19 0   2  o 388.737 15.585  183.933   14.597  173.006   19.239  198.755   22.408  375.642 21.301  402.152 23.178  -26.51035      31.47943 
1 1 1 -19 0   3  o 209.603 18.155  53.919    9.0964  0.0000    0.0000  53.919    9.0964  ?       ?       209.603 18.155  0.000000       18.15466 
1 1 1 -19 0   4  o 366.467 16.725  163.779   14.759  156.324   21.111  170.906   20.641  355.864 24.726  372.692 23.053  -16.82742      33.80520 
1 1 1 -19 0   5  o 141.581 21.020  25.035    6.9671  25.284    10.189  24.815    9.5485  140.083 30.952  139.071 29.362  1.012451       42.66375 
1 1 1 -19 0   6  o 666.714 38.218  563.419   61.258  563.419   61.258  0.0000    0.0000  666.714 38.218  ?       ?       0.000000       38.21773 
1 1 1 -19 0   7  o 1134.54 46.726  1671.48   127.712 1698.38   156.461 1617.77   221.074 1122.74 57.918  1022.92 90.450  99.81970       107.4046 
1 1 1 -19 0   8  o 208.173 15.060  53.010    7.5174  32.390    10.023  79.528    11.366  159.698 26.955  254.424 18.634  -94.72610      32.76817 
1 1 1 -19 0   9  o 305.112 19.274  114.440   14.125  123.521   19.870  105.165   20.082  314.609 26.405  289.071 29.174  25.53818       39.34848 
1 1 1 -19 0   10 o 178.087 18.638  39.252    7.8946  51.443    13.727  33.228    9.6501  200.995 29.138  161.883 25.537  39.11169       38.74510 
1 1 1 -19 0   11 o 197.502 13.816  47.732    6.5460  45.714    11.356  48.736    8.0109  190.246 25.355  198.934 16.838  -8.688324      30.43698 
1 1 1 -19 0   12 o 484.456 18.889  288.936   22.050  293.659   29.660  283.101   32.970  484.598 25.441  473.350 28.989  11.24786       38.56968 
1 1 1 -19 0   13 o 383.563 25.758  184.976   23.714  184.976   23.714  0.0000    0.0000  383.563 25.758  ?       ?       0.000000       25.75803 
1 1 1 -19 0   14 o 424.926 20.257  223.906   20.721  306.698   30.745  154.999   28.049  493.419 25.900  344.912 34.131  148.5067       42.84563 
1 1 1 -19 0   15 o 198.608 13.014  48.356    6.2057  54.785    10.393  44.793    7.7363  209.055 20.870  190.071 17.040  18.98360       26.94312 
1 1 1 -19 0   16 o 346.047 19.283  148.967   16.046  0.0000    0.0000  148.967   16.046  ?       ?       346.047 19.283  0.000000       19.28320 
1 1 1 -19 0   17 f 222.738 14.690  61.205    7.8551  65.130    13.779  59.316    9.5610  224.930 25.843  217.956 18.340  6.973618       31.68908 
1 1 1 -19 0   18 o 88.558  25.392  10.305    5.7094  7.3886    10.932  11.399    6.6949  88.193  34.808  92.953  27.735  -4.759644      44.50642 
1 1 1 -19 0   19 o 222.648 22.024  63.375    11.683  63.375    11.683  0.0000    0.0000  222.648 22.024  ?       ?       0.000000       22.02370 
1 1 1 -19 0   20 o 240.383 12.961  71.281    7.4938  69.536    12.382  72.289    9.4134  232.611 22.323  240.597 16.302  -7.985733      27.64170 
1 1 1 -19 0   21 o 411.569 20.200  215.305   20.010  208.205   25.113  227.651   33.116  397.867 26.292  404.921 34.195  -7.053253      43.13398 
1 1 1 -19 0   22 o 181.788 22.841  43.276    9.8038  0.0000    0.0000  43.276    9.8038  ?       ?       181.788 22.841  0.000000       22.84131 
1 1 1 -19 0   23 o 149.666 57.968  43.459    29.853  43.459    29.853  0.0000    0.0000  149.666 57.968  ?       ?       0.000000       57.96759 
1 1 1 -19 1   1  o 248.979 12.410  75.327    7.4358  72.735    9.8049  78.836    11.408  243.980 16.748  253.672 18.760  -9.692474      25.14809 
1 1 1 -19 1   2  f 402.517 21.045  198.501   20.380  0.0000    0.0000  198.501   20.380  ?       ?       402.517 21.045  0.000000       21.04465 
1 1 1 -19 1   3  o 531.677 19.041  345.192   24.401  330.237   34.506  360.152   34.511  516.685 27.764  540.195 26.544  -23.50983      38.41128 
1 1 1 -19 1   4  o 369.314 16.744  166.344   14.890  165.055   21.351  167.566   20.776  365.816 24.313  368.871 23.451  -3.055420      33.77999 
1 1 1 -19 1   5  o 550.218 33.088  379.094   43.750  387.005   53.855  363.741   75.024  550.874 40.784  517.245 61.267  33.62885       73.60040 
1 1 1 -19 1   6  f 222.618 22.445  61.390    11.899  61.390    11.899  0.0000    0.0000  222.618 22.445  ?       ?       0.000000       22.44534 
1 1 1 -19 1   7  o 344.926 14.213  144.860   11.810  136.700   16.615  153.193   16.791  333.428 20.743  353.331 19.763  -19.90274      28.65039 
1 1 1 -19 1   8  o 223.314 14.234  60.890    7.6340  43.126    9.7893  88.459    12.195  186.071 22.231  268.284 18.950  -82.21223      29.21195 
1 1 1 -19 1   9  o 140.954 24.006  25.170    7.8765  0.0000    0.0000  25.170    7.8765  ?       ?       140.954 24.006  0.000000       24.00553 
1 1 1 -19 1   10 f 143.041 20.568  25.638    6.8989  23.102    9.6554  28.283    9.8609  133.126 30.673  148.153 28.605  -15.02719      41.94147 
1 1 1 -19 1   11 o 74.031  27.539  5.4354    6.5745  3.7539    8.3172  8.2362    10.734  74.975  30.106  92.047  34.984  -17.07233      46.15435 
1 1 1 -19 1   12 o 636.247 32.952  518.013   50.444  518.013   50.444  0.0000    0.0000  636.247 32.952  ?       ?       0.000000       32.95218 
1 1 1 -19 1   13 o 207.936 12.617  52.861    6.3040  90.845    11.272  35.574    7.6044  271.473 17.288  168.926 18.974  102.5473       25.66907 
1 1 1 -19 1   14 o 157.020 18.019  30.740    6.7070  21.766    11.881  34.939    8.1256  127.160 36.681  166.749 20.623  -39.58936      42.08084 
1 1 1 -19 1   15 o 300.366 20.542  112.566   14.806  0.0000    0.0000  112.566   14.806  ?       ?       300.366 20.542  0.000000       20.54158 
1 1 1 -19 1   16 o 47.540  21.074  -1.3781   4.8051  -5.3696   8.2857  0.6445    5.8982  56.917  26.192  57.690  24.449  -0.7737350     35.82981 
1 1 1 -19 1   17 o 252.101 14.939  78.445    9.0519  81.216    15.029  76.867    11.339  251.644 25.071  247.829 19.099  3.814514       31.51733 
1 1 1 -19 1   18 o 124.059 19.934  19.713    5.7682  28.733    9.6492  14.697    7.1954  146.730 28.264  104.598 27.958  42.13268       39.75539 
1 1 1 -19 1   19 o 67.543  27.242  3.3819    6.8426  0.0580    8.8487  8.3260    10.792  67.201  29.227  89.174  34.765  -21.97260      45.41786 
1 1 1 -19 1   20 o 162.764 17.037  33.379    6.5958  32.102    10.848  34.128    8.3079  153.006 30.438  162.551 21.713  -9.545135      37.38880 
1 1 1 -19 1   21 o 76.525  28.001  6.8616    6.7491  0.0000    0.0000  6.8616    6.7491  ?       ?       76.525  28.001  0.000000       28.00130 
1 1 1 -19 1   22 o 116.963 19.224  17.740    5.2400  17.417    9.9459  17.864    6.1650  110.103 34.004  115.843 22.856  -5.740211      40.97175 
1 1 1 -19 2   1  o 320.995 21.725  126.542   16.737  0.0000    0.0000  126.542   16.737  ?       ?       320.995 21.725  0.000000       21.72544 
1 1 1 -19 2   2  o 224.536 12.755  61.331    6.8857  56.998    9.5530  66.017    9.9339  215.485 18.543  232.152 17.861  -16.66614      25.74641 
1 1 1 -19 2   3  o 325.312 13.649  128.660   10.696  117.334   15.030  140.284   15.226  309.298 20.239  338.687 18.693  -29.38885      27.55083 
1 1 1 -19 2   4  o 464.505 19.536  263.915   21.859  267.579   31.157  260.363   30.676  464.585 27.907  458.277 27.858  6.307526       39.43187 
1 1 1 -19 2   5  o 616.736 72.301  538.709   105.612 538.709   105.612 0.0000    0.0000  616.736 72.301  ?       ?       0.000000       72.30144 
1 1 1 -19 2   6  o 349.566 17.020  149.276   14.321  158.771   20.006  139.297   20.509  358.739 23.224  335.158 25.538  23.58087       34.51850 
1 1 1 -19 2   7  o 58.335  21.778  3.1919    4.1185  1.3921    4.8109  8.1302    7.9690  55.352  22.650  86.067  30.564  -30.71519      38.04165 
1 1 1 -19 2   8  o 372.716 23.958  172.032   21.444  0.0000    0.0000  172.032   21.444  ?       ?       372.716 23.958  0.000000       23.95832 
1 1 1 -19 2   9  o 344.772 14.234  144.936   11.823  138.605   16.838  151.092   16.604  335.206 20.910  350.445 19.705  -15.23935      28.73186 
1 1 1 -19 2   10 o 60.236  24.412  2.0198    5.5245  5.4382    8.0623  -1.0058   7.5851  78.461  30.195  62.006  27.012  16.45427       40.51400 
1 1 1 -19 2   11 o 211.528 27.451  56.872    13.688  56.872    13.688  0.0000    0.0000  211.528 27.451  ?       ?       0.000000       27.45062 
1 1 1 -19 2   12 o 72.516  24.201  6.2452    4.9700  3.1349    8.2451  8.0203    6.2287  73.075  29.746  81.549  27.090  -8.473557      40.23289 
1 1 1 -19 2   13 o 363.403 14.523  161.662   12.716  169.379   18.396  154.600   17.597  369.367 20.713  352.820 20.750  16.54782       29.31848 
1 1 1 -19 2   14 o 196.581 18.576  48.089    8.7115  0.0000    0.0000  48.089    8.7115  ?       ?       196.581 18.576  0.000000       18.57594 
1 1 1 -19 2   15 o 52.572  21.886  0.9653    4.5974  -4.0947   8.5054  3.0539    5.4644  59.842  27.154  62.544  24.632  -2.701748      36.66188 
1 1 1 -19 2   16 o 125.297 17.929  19.796    5.2689  16.651    9.9651  21.017    6.2076  111.409 33.969  128.299 20.749  -16.89049      39.80478 
1 1 1 -19 2   17 o 227.686 20.770  65.467    11.292  69.789    15.635  60.756    16.324  230.718 28.688  212.522 32.877  18.19595       43.63350 
1 1 1 -19 2   18 o 235.675 18.688  69.787    10.546  69.663    13.968  69.953    16.084  231.723 25.383  229.344 29.749  2.379044       39.10640 
1 1 1 -19 2   19 o 135.885 18.836  23.538    6.0133  14.149    9.4257  29.982    7.8088  102.227 33.293  152.362 21.854  -50.13545      39.82455 
1 1 1 -19 2   20 o 302.003 16.474  113.982   11.966  115.944   28.083  113.547   13.227  279.263 43.034  300.211 18.337  -20.94766      46.77786 
1 1 1 -19 2   21 o 143.128 18.327  26.188    6.1878  47.873    14.050  20.970    6.8922  184.753 32.696  125.579 23.599  59.17352       40.32355 
1 1 1 -19 2   22 o 67.737  23.752  5.5205    4.8009  -2.1784   9.0011  8.5815    5.6757  63.073  28.339  80.672  25.797  -17.59948      38.32210 
1 1 1 -19 3   1  o 411.594 19.660  207.167   19.480  216.751   30.410  200.498   25.367  417.360 30.389  402.882 26.223  14.47845       40.13876 
1 1 1 -19 3   2  o 450.360 16.367  247.040   17.765  256.814   25.280  237.503   24.971  457.234 22.975  439.445 23.624  17.78928       32.95332 
1 1 1 -19 3   3  o 493.350 17.697  296.926   21.044  295.962   29.886  297.874   29.636  489.853 25.357  491.561 25.055  -1.707855      35.64769 
1 1 1 -19 3   4  o 372.687 44.345  179.899   39.118  179.899   39.118  0.0000    0.0000  372.687 44.345  ?       ?       0.000000       44.34507 
1 1 1 -19 3   5  o 168.951 19.162  35.298    7.6781  32.994    10.582  37.860    11.158  161.064 28.243  172.965 27.652  -11.90114      39.52560 
1 1 1 -19 3   6  o 254.529 16.541  79.265    10.109  57.111    15.375  96.139    13.418  212.037 30.946  279.598 20.010  -67.56079      36.85157 
1 1 1 -19 3   7  o 261.281 21.756  84.399    13.599  0.0000    0.0000  84.399    13.599  ?       ?       261.281 21.756  0.000000       21.75599 
1 1 1 -19 3   8  o 50.636  22.236  -1.2118   5.2307  -0.3213   6.6043  -2.7105   8.5680  59.287  25.516  63.130  28.055  -3.842419      37.92261 
1 1 1 -19 3   9  o 375.549 15.908  172.432   14.390  176.316   21.959  169.508   19.051  376.631 24.280  370.458 21.392  6.172852       32.35936 
1 1 1 -19 3   10 f 298.778 19.860  110.252   14.244  110.252   14.244  0.0000    0.0000  298.778 19.860  ?       ?       0.000000       19.86026 
1 1 1 -19 3   11 o 438.687 21.503  238.474   22.705  229.099   29.258  252.664   35.998  425.738 28.633  443.261 33.896  -17.52289      44.37059 
1 1 1 -19 3   12 o 205.243 14.450  51.697    7.1143  71.028    11.789  40.624    8.9222  238.872 20.644  180.114 20.906  58.75842       29.38120 
1 1 1 -19 3   13 o 169.757 24.100  36.664    9.5998  0.0000    0.0000  36.664    9.5998  ?       ?       169.757 24.100  0.000000       24.10008 
1 1 1 -19 3   14 o 152.223 24.222  29.711    8.6037  35.277    15.856  27.389    10.243  159.141 41.014  143.784 30.456  15.35745       51.08486 
1 1 1 -19 3   15 o 76.602  27.593  6.5466    6.5191  6.1776    8.0951  7.2275    10.996  79.435  30.335  88.915  34.966  -9.480598      46.29041 
1 1 1 -19 3   16 o 126.824 18.810  20.383    5.5850  22.867    10.227  19.328    6.6668  129.525 32.705  121.911 23.503  7.614174       40.27449 
1 1 1 -19 3   17 o 87.785  31.828  9.0776    8.6916  9.0776    8.6916  0.0000    0.0000  87.785  31.828  ?       ?       0.000000       31.82825 
1 1 1 -19 3   18 o 273.619 13.263  92.235    8.7351  98.911    13.587  87.531    11.404  279.687 20.260  264.313 17.979  15.37387       27.08673 
1 1 1 -19 3   19 o 43.599  19.780  -2.2575   4.5102  0.3475    8.0495  -3.4496   5.4452  64.789  28.028  46.326  21.287  18.46233       35.19529 
1 1 1 -19 3   20 o 209.967 24.051  57.672    11.972  0.0000    0.0000  57.672    11.972  ?       ?       209.967 24.051  0.000000       24.05073 
1 1 1 -19 3   21 o 149.084 20.225  28.717    7.0918  33.171    11.983  26.316    8.7980  152.530 33.463  139.106 27.172  13.42439       43.10607 
1 1 1 -19 4   1  o 543.784 20.740  361.897   27.178  350.502   35.811  377.375   41.736  532.171 27.972  550.429 31.539  -18.25824      42.15618 
1 1 1 -19 4   2  o 647.477 26.253  517.242   40.953  480.470   71.137  535.470   50.085  608.081 48.868  655.559 31.740  -47.47766      58.27105 
1 1 1 -19 4   3  o 134.501 21.001  22.640    6.5965  22.640    6.5965  0.0000    0.0000  134.501 21.001  ?       ?       0.000000       21.00067 
1 1 1 -19 4   4  o 188.685 13.676  43.458    6.1876  43.446    8.3904  43.472    9.1615  187.749 18.762  187.414 20.587  0.3347321      27.85346 
1 1 1 -19 4   5  o 141.716 15.973  24.754    5.3697  14.212    6.7788  42.512    8.7980  105.239 26.656  185.383 19.973  -80.14451      33.30807 
1 1 1 -19 4   6  o 374.773 21.009  172.772   18.933  0.0000    0.0000  172.772   18.933  ?       ?       374.773 21.009  0.000000       21.00894 
1 1 1 -19 4   7  o 223.934 15.830  61.419    8.5032  69.879    12.180  53.377    11.876  237.561 21.469  206.607 24.272  30.95496       32.40452 
1 1 1 -19 4   8  o 324.954 17.912  129.573   13.998  131.758   18.178  126.390   21.941  325.894 23.257  316.799 29.009  9.095245       37.18128 
1 1 1 -19 4   9  o 101.771 27.890  13.371    7.0547  19.769    8.6371  0.5471    12.228  123.170 29.446  81.281  34.846  41.88857       45.62125 
1 1 1 -19 4   10 o 419.052 18.695  216.135   18.866  214.488   23.014  219.509   32.942  415.389 23.039  413.886 33.248  1.503326       40.45001 
1 1 1 -19 4   11 o 327.477 14.817  131.266   11.684  172.870   18.375  103.026   15.139  373.656 20.447  287.599 21.969  86.05753       30.01231 
1 1 1 -19 4   12 o 403.698 18.389  201.063   17.875  186.680   31.581  207.843   21.683  378.512 34.954  408.541 22.066  -30.02957      41.33622 
1 1 1 -19 4   13 o 124.967 21.109  19.880    6.1421  14.402    9.9987  23.200    7.7838  105.825 34.277  134.019 24.976  -28.19339      42.41116 
1 1 1 -19 4   14 o 276.153 14.288  93.643    9.4937  98.081    12.768  88.155    14.198  280.864 18.940  264.653 22.433  16.21057       29.35920 
1 1 1 -19 4   15 o 231.210 13.851  65.740    7.6959  69.380    11.117  62.389    10.665  235.363 19.746  222.996 20.023  12.36658       28.12109 
1 1 1 -19 4   16 o 120.292 33.722  19.858    10.185  19.858    10.185  0.0000    0.0000  120.292 33.722  ?       ?       0.000000       33.72213 
1 1 1 -19 4   17 o 58.370  25.588  -0.8112   6.8996  2.6288    8.8186  -6.2403   11.079  72.360  30.233  65.661  30.242  6.699364       42.76208 
1 1 1 -19 4   18 o 51.966  22.317  0.1298    5.0318  0.8079    8.2423  -0.2730   6.3532  66.520  28.565  57.019  24.782  9.501297       37.81671 
1 1 1 -19 4   19 o 251.174 22.946  81.440    13.761  0.0000    0.0000  81.440    13.761  ?       ?       251.174 22.946  0.000000       22.94570 
1 1 1 -19 4   20 o 109.894 23.882  16.157    6.1549  14.053    9.9774  17.449    7.8201  101.157 34.293  112.343 28.725  -11.18632      44.73371 
1 1 1 -19 5   1  o 471.338 24.246  273.592   27.497  296.474   56.323  266.431   31.508  476.200 49.722  463.459 28.294  12.74124       57.20919 
1 1 1 -19 5   2  o 131.786 23.369  21.923    7.1630  21.923    7.1630  0.0000    0.0000  131.786 23.369  ?       ?       0.000000       23.36921 
1 1 1 -19 5   3  o 248.501 13.354  75.184    7.9821  69.823    10.382  82.935    12.483  238.570 18.162  259.692 20.066  -21.12112      27.06475 
1 1 1 -19 5   4  o 324.632 13.694  128.244   10.708  90.417    14.736  170.566   15.587  270.412 22.784  373.615 17.328  -103.2025      28.62450 
1 1 1 -19 5   5  o 348.135 22.823  149.638   19.077  0.0000    0.0000  149.638   19.077  ?       ?       348.135 22.823  0.000000       22.82346 
1 1 1 -19 5   6  o 416.773 16.766  212.272   16.835  206.576   25.809  216.490   22.211  407.485 26.377  419.054 22.032  -11.56912      34.36752 
1 1 1 -19 5   7  o 223.550 13.039  60.953    7.0067  62.110    10.087  59.876    9.7397  224.441 18.788  220.418 18.473  4.023132       26.34848 
1 1 1 -19 5   8  o 200.936 14.366  49.436    6.9231  49.209    9.1957  49.733    10.519  199.336 19.351  199.620 22.201  -0.2844086     29.45129 
1 1 1 -19 5   9  o 85.052  30.948  7.7603    8.2273  7.7603    8.2273  0.0000    0.0000  85.052  30.948  ?       ?       0.000000       30.94769 
1 1 1 -19 5   10 o 170.565 15.126  35.812    6.1640  50.373    10.425  27.986    7.6432  200.650 21.875  148.913 21.915  51.73663       30.96370 
1 1 1 -19 5   11 o 344.672 20.644  147.392   17.100  168.752   24.366  126.662   24.003  364.937 27.866  313.408 32.180  51.52957       42.56859 
1 1 1 -19 5   12 o 126.160 29.555  21.004    8.8431  0.0000    0.0000  21.004    8.8431  ?       ?       126.160 29.555  0.000000       29.55484 
1 1 1 -19 5   13 o 228.168 18.912  64.799    10.324  63.090    14.776  66.428    14.431  221.084 28.335  227.703 26.762  -6.618500      38.97494 
1 1 1 -19 5   14 o 336.517 17.375  140.180   14.068  140.153   20.090  140.206   19.707  331.968 25.257  332.372 24.737  -0.4040222     35.35256 
1 1 1 -19 5   15 o 113.268 29.055  17.198    7.9833  17.198    7.9833  0.0000    0.0000  113.268 29.055  ?       ?       0.000000       29.05519 
1 1 1 -19 5   16 o 240.590 17.076  72.130    9.8541  74.960    12.986  68.287    15.129  242.599 22.426  228.174 28.055  14.42511       35.91655 
1 1 1 -19 5   17 o 65.480  24.747  4.2885    5.3532  0.3151    7.7199  7.9688    7.4297  63.784  27.520  82.043  29.469  -18.25871      40.32098 
1 1 1 -19 5   18 o 267.631 19.515  90.559    12.523  0.0000    0.0000  90.559    12.523  ?       ?       267.631 19.515  0.000000       19.51534 
1 1 1 -19 5   19 o 95.824  22.909  12.234    5.2279  4.9777    9.0023  15.926    6.4216  77.061  31.187  108.809 24.975  -31.74828      39.95485 
1 1 1 -19 5   20 o 84.775  23.473  9.5919    4.9681  8.8568    8.2715  10.007    6.2139  85.058  31.018  86.561  26.902  -1.502983      41.05936 
1 1 1 -19 6   1  o 248.639 27.138  77.191    16.026  77.191    16.026  0.0000    0.0000  248.639 27.138  ?       ?       0.000000       27.13826 
1 1 1 -19 6   2  o 275.518 17.053  92.844    11.287  98.509    18.165  89.282    14.406  281.114 27.101  268.885 22.395  12.22879       35.15723 
1 1 1 -19 6   3  o 714.384 26.136  631.194   45.000  562.118   63.680  700.097   63.600  663.562 39.935  744.993 35.463  -81.43152      53.40796 
1 1 1 -19 6   4  o 239.578 20.601  70.838    11.800  0.0000    0.0000  70.838    11.800  ?       ?       239.578 20.601  0.000000       20.60094 
1 1 1 -19 6   5  o 97.144  26.193  12.087    6.2822  10.039    10.161  13.354    7.9931  95.762  34.454  102.447 30.239  -6.684853      45.84252 
1 1 1 -19 6   6  o 63.268  23.772  3.7266    4.9235  4.5941    6.5250  2.5798    7.5026  71.539  27.255  69.584  28.357  1.954987       39.33123 
1 1 1 -19 6   7  o 202.701 13.402  50.209    6.5220  49.571    8.6397  51.053    9.9441  200.417 18.049  202.758 20.600  -2.340729      27.38872 
1 1 1 -19 6   8  o 107.961 24.922  15.044    6.3641  15.044    6.3641  0.0000    0.0000  107.961 24.922  ?       ?       0.000000       24.92151 
1 1 1 -19 6   9  f 213.793 14.585  56.034    7.4827  83.410    11.539  36.166    9.8299  259.938 18.508  168.776 24.869  91.16121       31.00010 
1 1 1 -19 6   10 o 73.750  24.334  6.5327    5.0283  7.6336    6.8033  5.2072    7.4650  81.312  28.291  75.760  29.081  5.551712       40.57159 
1 1 1 -19 6   11 o 265.163 21.505  87.777    13.649  0.0000    0.0000  87.777    13.649  ?       ?       265.163 21.505  0.000000       21.50485 
1 1 1 -19 6   12 o 306.237 13.939  114.899   10.279  121.662   14.540  108.142   14.533  313.039 19.333  294.527 20.568  18.51233       28.22790 
1 1 1 -19 6   13 o 307.000 15.803  116.141   11.673  109.163   16.381  123.339   16.639  294.136 23.258  313.374 22.135  -19.23773      32.10737 
1 1 1 -19 6   14 o 173.031 21.514  38.005    8.7935  38.005    8.7935  0.0000    0.0000  173.031 21.514  ?       ?       0.000000       21.51357 
1 1 1 -19 6   15 o 194.388 15.214  46.836    7.0832  44.926    10.873  48.244    9.3362  186.451 24.766  195.462 20.070  -9.010483      31.87703 
1 1 1 -19 6   16 o 70.342  25.641  5.4678    5.6511  7.2496    7.9021  3.6026    8.0847  81.035  30.183  72.234  29.436  8.800560       42.16043 
1 1 1 -19 6   17 o 165.768 22.943  35.578    8.9362  0.0000    0.0000  35.578    8.9362  ?       ?       165.768 22.943  0.000000       22.94337 
1 1 1 -19 6   18 o 115.901 24.971  17.980    6.7807  21.893    10.376  15.063    8.9585  124.215 33.734  104.366 32.279  19.84946       46.68984 
1 1 1 -19 6   19 o 136.384 23.749  24.582    7.5356  29.052    11.083  20.739    10.276  143.512 32.718  120.504 33.905  23.00842       47.11660 
1 1 1 -19 7   1  o 230.544 18.488  65.293    10.204  66.661    11.706  60.965    20.824  232.360 21.097  215.483 41.535  16.87737       46.58543 
1 1 1 -19 7   2  o 89.513  23.511  10.214    5.1452  -0.2857   7.0646  22.076    7.5085  61.498  26.428  131.871 24.486  -70.37276      36.02722 
1 1 1 -19 7   3  o 478.477 22.228  281.923   25.607  267.144   59.632  285.264   28.354  442.406 57.167  480.280 24.535  -37.87448      62.20914 
1 1 1 -19 7   4  o 248.686 14.752  75.542    8.8173  74.651    15.358  75.979    10.769  244.069 26.488  248.685 18.060  -4.615616      32.05888 
1 1 1 -19 7   5  o 552.681 19.672  375.098   26.206  371.480   37.133  378.687   36.989  545.080 28.315  550.619 27.917  -5.538574      39.76255 
1 1 1 -19 7   6  o 219.402 14.283  58.877    7.5247  57.755    10.660  59.992    10.623  215.742 20.721  220.056 20.221  -4.313812      28.95291 
1 1 1 -19 7   7  o 297.611 27.710  111.700   19.681  111.700   19.681  0.0000    0.0000  297.611 27.710  ?       ?       0.000000       27.71018 
1 1 1 -19 7   8  o 264.954 13.773  85.789    8.7797  112.161   14.332  69.948    11.108  301.187 19.821  237.651 19.532  63.53671       27.82760 
1 1 1 -19 7   9  o 229.860 15.398  64.888    8.4957  64.467    13.656  65.153    10.851  225.821 25.494  229.063 19.817  -3.241791      32.28990 
1 1 1 -19 7   10 o 75.883  27.930  6.0036    6.7302  0.0000    0.0000  6.0036    6.7302  ?       ?       75.883  27.930  0.000000       27.92967 
1 1 1 -19 7   11 o 77.506  24.810  7.4369    5.2489  11.427    6.9991  2.3089    7.9348  94.163  28.418  69.821  28.883  24.34190       40.51926 
1 1 1 -19 7   12 o 169.877 15.863  35.750    6.4307  26.643    8.8120  46.124    9.4056  143.053 26.491  191.574 20.663  -48.52095      33.59600 
1 1 1 -19 7   13 o 76.493  30.572  4.5653    8.5358  4.5653    8.5358  0.0000    0.0000  76.493  30.572  ?       ?       0.000000       30.57245 
1 1 1 -19 7   14 o 89.474  26.030  10.487    5.9599  10.580    8.1995  10.382    8.6780  91.679  31.088  91.723  31.950  -0.4429626E-01 44.57813 
1 1 1 -19 7   15 o 233.511 19.263  68.571    10.763  72.312    15.156  64.764    15.288  235.341 27.173  221.237 29.346  14.10406       39.99440 
1 1 1 -19 7   16 o 198.481 23.488  50.830    11.037  0.0000    0.0000  50.830    11.037  ?       ?       198.481 23.488  0.000000       23.48777 
1 1 1 -19 7   17 o 230.946 16.518  66.703    9.1491  62.646    12.778  70.971    13.105  219.264 24.561  234.217 23.494  -14.95238      33.98825 
1 1 1 -19 7   18 o 152.779 22.218  30.362    7.9551  32.583    11.320  28.194    11.182  153.117 31.668  141.208 33.339  11.90923       45.98171 
1 1 1 -19 8   1  o 215.833 17.784  57.243    9.1844  50.832    12.436  64.936    13.623  201.169 26.229  228.069 25.159  -26.90013      36.34482 
1 1 1 -19 8   2  o 239.048 16.905  70.057    9.6930  55.307    12.760  90.181    14.905  210.013 25.701  269.702 23.113  -59.68898      34.56556 
1 1 1 -19 8   3  o 336.102 29.708  142.120   23.858  0.0000    0.0000  142.120   23.858  ?       ?       336.102 29.708  0.000000       29.70776 
1 1 1 -19 8   4  o 180.759 16.508  40.214    7.1244  42.980    10.215  37.594    9.9413  185.213 23.364  172.712 24.531  12.50105       33.87689 
1 1 1 -19 8   5  o 155.514 17.353  29.940    6.4044  33.218    9.0140  26.599    9.1010  162.273 23.709  143.904 27.192  18.36902       36.07651 
1 1 1 -19 8   6  o 314.402 20.650  122.256   15.588  122.256   15.588  0.0000    0.0000  314.402 20.650  ?       ?       0.000000       20.65027 
1 1 1 -19 8   7  o 352.884 17.427  153.002   14.801  188.775   19.562  105.092   22.638  390.640 20.817  285.395 33.493  105.2447       39.43484 
1 1 1 -19 8   8  o 145.632 15.762  26.238    5.4537  28.580    7.3130  23.303    8.1861  150.836 20.622  134.359 26.178  16.47694       33.32468 
1 1 1 -19 8   9  o 130.489 29.570  22.389    9.0993  0.0000    0.0000  22.389    9.0993  ?       ?       130.489 29.570  0.000000       29.57022 
1 1 1 -19 8   10 o 394.180 16.212  191.031   15.395  184.189   20.233  200.439   23.726  384.177 21.906  399.034 24.750  -14.85648      33.05201 
1 1 1 -19 8   11 o 290.916 15.537  104.167   10.873  101.179   13.368  110.008   18.689  285.112 19.539  293.641 26.652  -8.528992      33.04712 
1 1 1 -19 8   12 o 244.211 15.451  73.594    9.0629  81.301    11.896  62.932    13.992  255.139 19.459  220.956 26.775  34.18324       33.09910 
1 1 1 -19 8   13 o 102.972 23.931  13.919    5.8358  15.101    6.5539  9.3923    12.823  106.864 25.716  96.533  37.819  10.33075       45.73391 
1 1 1 -19 8   14 o 141.779 16.040  25.138    5.3940  31.961    7.4901  17.787    7.7743  158.678 19.995  115.052 28.209  43.62617       34.57699 
1 1 1 -19 8   15 o 120.031 29.693  19.605    8.5567  0.0000    0.0000  19.605    8.5567  ?       ?       120.031 29.693  0.000000       29.69329 
1 1 1 -19 8   16 o 161.302 15.374  32.496    5.9145  35.035    8.4043  30.006    8.3251  164.962 21.623  151.638 23.500  13.32455       31.93439 
1 1 1 -19 8   17 o 170.496 15.954  36.428    6.4906  30.245    9.4340  41.985    8.9439  150.197 27.010  180.898 20.861  -30.70088      34.12757 
1 1 1 -19 9   1  o 170.176 14.253  35.477    5.8021  27.475    7.7561  45.645    8.7430  147.844 22.433  192.181 19.096  -44.33693      29.46051 
1 1 1 -19 9   2  o 295.256 22.742  108.062   16.086  0.0000    0.0000  108.062   16.086  ?       ?       295.256 22.742  0.000000       22.74158 
1 1 1 -19 9   3  o 256.942 15.088  80.749    9.3182  71.714    12.924  90.531    13.448  240.116 22.558  270.590 20.743  -30.47386      30.64581 
1 1 1 -19 9   4  o 61.539  24.591  2.4783    5.5212  12.478    8.5396  -4.7042   7.2373  99.756  31.614  53.892  24.681  45.86395       40.10733 
1 1 1 -19 9   5  f 252.091 22.821  79.236    13.739  79.236    13.739  0.0000    0.0000  252.091 22.821  ?       ?       0.000000       22.82074 
1 1 1 -19 9   6  o 352.871 14.847  152.263   12.620  218.771   18.787  97.575    17.036  421.653 18.500  278.616 25.613  143.0367       31.59557 
1 1 1 -19 9   7  o 180.480 15.814  40.148    6.8208  46.251    10.907  36.228    8.7410  191.356 24.145  169.764 21.832  21.59198       32.55207 
1 1 1 -19 9   8  o 204.381 18.682  51.858    9.1164  0.0000    0.0000  51.858    9.1164  ?       ?       204.381 18.682  0.000000       18.68210 
1 1 1 -19 9   9  o 132.261 17.145  21.848    5.3458  21.733    7.4699  21.969    7.6536  129.722 24.755  130.291 25.243  -0.5698547     35.35582 
1 1 1 -19 9   10 o 91.250  22.605  10.803    4.9539  14.981    7.3303  7.2910    6.7211  106.592 28.094  79.618  28.088  26.97424       39.72664 
1 1 1 -19 9   11 o 151.323 14.717  28.348    5.3086  33.142    7.7070  24.021    7.3227  162.090 20.127  136.690 23.006  25.40022       30.56761 
1 1 1 -19 9   12 o 213.644 20.654  57.538    10.520  57.538    10.520  0.0000    0.0000  213.644 20.654  ?       ?       0.000000       20.65377 
1 1 1 -19 9   13 o 34.217  16.710  -8.2154   4.5404  -1.0635   6.2740  -16.0793  6.5790  55.284  24.312  37.195  18.518  18.08918       30.56101 
1 1 1 -19 9   14 o 258.059 17.185  83.043    10.646  60.843    24.486  88.217    11.821  197.153 51.047  265.306 18.573  -68.15277      54.32090 
1 1 1 -19 9   15 o 309.924 17.603  120.167   13.117  129.290   20.581  113.925   17.022  313.866 27.436  297.392 23.909  16.47391       36.39212 
1 1 1 -19 9   16 o 210.606 14.179  55.008    7.1675  52.023    9.9817  58.185    10.298  201.739 20.792  213.779 20.193  -12.03966      28.98367 
1 1 1 -19 10  1  o 90.889  31.112  9.6871    8.2155  0.0000    0.0000  9.6871    8.2155  ?       ?       90.889  31.112  0.000000       31.11234 
1 1 1 -19 10  2  o 256.557 15.835  80.644    9.7600  83.424    13.783  77.849    13.822  259.132 22.247  249.963 23.168  9.169647       32.11984 
1 1 1 -19 10  3  o 129.589 21.108  21.192    6.3768  26.392    9.2076  16.400    8.8398  143.111 27.651  112.275 31.394  30.83604       41.83491 
1 1 1 -19 10  4  o 337.539 22.840  141.647   18.503  141.647   18.503  0.0000    0.0000  337.539 22.840  ?       ?       0.000000       22.84048 
1 1 1 -19 10  5  o 211.873 22.977  56.264    11.565  51.501    13.892  67.021    20.876  200.184 29.638  223.850 40.102  -23.66573      49.86540 
1 1 1 -19 10  6  o 187.525 17.164  43.480    7.6845  53.441    11.896  36.347    10.067  205.752 24.424  168.844 25.489  36.90843       35.30191 
1 1 1 -19 10  7  o 185.811 27.414  44.323    11.929  0.0000    0.0000  44.323    11.929  ?       ?       185.811 27.414  0.000000       27.41353 
1 1 1 -19 10  8  o 317.154 23.763  126.421   18.063  108.887   30.756  135.653   22.317  278.672 47.411  325.720 28.673  -47.04840      55.40708 
1 1 1 -19 10  9  o 299.449 16.352  110.559   11.776  123.888   16.775  97.608    16.536  314.298 22.252  277.452 24.953  36.84555       33.43351 
1 1 1 -19 10  10 o 294.806 20.112  108.585   14.228  107.021   20.484  110.044   19.779  286.859 30.022  291.986 28.417  -5.127136      41.33770 
1 1 1 -19 10  11 o 278.912 24.465  99.216    16.307  99.216    16.307  0.0000    0.0000  278.912 24.465  ?       ?       0.000000       24.46496 
1 1 1 -19 10  12 o 330.018 20.786  137.047   16.477  128.818   23.433  145.094   23.172  311.845 31.559  333.269 29.091  -21.42447      42.92178 
1 1 1 -19 10  13 o 331.679 16.747  136.696   13.367  134.037   19.235  139.179   18.588  322.974 24.860  330.217 23.468  -7.243469      34.18775 
1 1 1 -19 10  14 f 296.419 29.107  116.350   20.562  0.0000    0.0000  116.350   20.562  ?       ?       296.419 29.107  0.000000       29.10717 
1 1 1 -19 10  15 o 98.006  24.325  12.818    5.7284  9.7334    8.0454  15.989    8.1581  87.931  30.754  107.886 30.157  -19.95526      43.07231 
1 1 1 -19 11  1  o 191.688 17.782  45.374    8.1354  37.860    10.292  57.885    13.281  172.852 25.423  214.145 26.237  -41.29236      36.53316 
1 1 1 -19 11  2  o 167.062 19.495  34.743    7.7151  26.967    10.269  44.819    11.690  143.797 30.526  187.882 26.507  -44.08505      40.42859 
1 1 1 -19 11  3  o 295.377 20.204  107.953   14.321  106.382   16.798  112.134   27.402  291.733 24.064  291.208 40.035  0.5254822      46.71018 
1 1 1 -19 11  4  o 248.924 19.542  76.750    11.650  76.750    11.650  0.0000    0.0000  248.924 19.542  ?       ?       0.000000       19.54212 
1 1 1 -19 11  5  o 216.569 15.905  57.719    8.2581  80.865    10.833  25.612    12.759  256.013 17.635  137.904 37.391  118.1093       41.34070 
1 1 1 -19 11  6  o 269.778 22.804  91.191    14.714  103.158   25.830  85.443    17.902  277.448 39.692  258.080 29.247  19.36728       49.30375 
1 1 1 -19 11  7  o 159.384 24.249  32.460    9.0370  25.099    11.674  43.468    14.276  136.311 35.222  180.761 33.959  -44.44981      48.92672 
1 1 1 -19 11  8  o 214.701 18.802  57.424    9.6475  57.428    10.803  57.408    21.443  213.820 21.206  201.011 45.277  12.80975       49.99692 
1 1 1 -19 11  9  o 136.960 21.893  23.984    6.9953  22.858    11.226  24.698    8.9443  129.374 35.069  136.835 28.019  -7.460663      44.88774 
1 1 1 -19 11  10 o 161.639 29.437  34.637    11.064  34.637    11.064  0.0000    0.0000  161.639 29.437  ?       ?       0.000000       29.43674 
1 1 1 -19 11  11 o 410.515 24.119  214.551   23.798  219.759   34.025  209.563   33.298  403.933 35.243  394.277 35.356  9.656586       49.92167 
1 1 1 -19 11  12 o 148.098 19.986  27.911    6.9638  29.263    10.139  26.704    9.5810  147.606 29.485  141.018 29.107  6.587479       41.43171 
1 1 1 -19 11  13 o 163.877 26.870  35.546    10.263  0.0000    0.0000  35.546    10.263  ?       ?       163.877 26.870  0.000000       26.86995 
1 1 1 -19 11  14 o 225.006 18.039  63.657    9.7171  77.412    13.192  47.343    14.367  245.641 22.495  185.121 33.374  60.52011       40.24676 
1 1 1 -19 12  1  o 108.753 21.550  15.091    5.4581  15.115    7.1349  15.056    8.4747  107.857 27.362  107.717 30.951  0.1396179      41.31181 
1 1 1 -19 12  2  o 198.753 15.376  48.549    7.3205  41.432    9.2642  60.382    11.945  181.911 21.510  219.592 22.866  -37.68138      31.39297 
1 1 1 -19 12  3  o 78.017  31.008  4.5938    8.7329  4.5938    8.7329  0.0000    0.0000  78.017  31.008  ?       ?       0.000000       31.00841 
1 1 1 -19 12  4  o 179.403 15.621  39.686    6.6983  47.347    11.305  35.542    8.3151  193.223 24.806  168.277 20.918  24.94603       32.44824 
1 1 1 -19 12  5  o 101.993 22.295  13.414    5.3363  11.046    8.0130  15.301    7.1533  93.982  30.703  108.073 27.387  -14.09087      41.14231 
1 1 1 -19 12  6  o 326.056 28.555  136.095   22.251  0.0000    0.0000  136.095   22.251  ?       ?       326.056 28.555  0.000000       28.55528 
1 1 1 -19 12  7  o 152.688 24.691  30.005    8.7912  30.510    10.128  28.462    17.702  152.508 28.558  142.337 45.563  10.17120       53.77309 
1 1 1 -19 12  8  o 143.660 16.992  25.796    5.7794  26.467    8.3495  25.178    8.0078  142.818 25.133  139.377 24.702  3.441650       35.24020 
1 1 1 -19 12  9  o 224.814 23.539  64.415    12.587  64.415    12.587  0.0000    0.0000  224.814 23.539  ?       ?       0.000000       23.53873 
1 1 1 -19 12  10 f 311.888 14.406  119.814   10.818  130.299   15.516  109.894   15.092  322.321 20.038  295.178 21.321  27.14285       29.25971 
1 1 1 -19 12  11 f 211.167 17.160  55.655    8.6730  60.183    11.261  49.052    13.598  217.550 21.730  191.649 30.403  25.90111       37.37074 
1 1 1 -19 12  12 o 96.290  31.315  12.264    8.3408  0.0000    0.0000  12.264    8.3408  ?       ?       96.290  31.315  0.000000       31.31531 
1 1 1 -19 12  13 o 187.442 20.130  44.697    8.9668  47.172    13.006  42.455    12.379  187.291 29.758  177.381 29.974  9.909729       42.23690 
1 1 1 -19 13  1  o 216.916 19.170  58.360    9.9360  58.995    11.341  56.264    20.607  217.220 21.926  202.590 43.437  14.62981       48.65701 
1 1 1 -19 13  2  o 356.364 20.986  157.667   17.975  157.667   17.975  0.0000    0.0000  356.364 20.986  ?       ?       0.000000       20.98602 
1 1 1 -19 13  3  o 70.940  23.787  5.9663    4.8006  6.9962    7.0132  5.0582    6.5852  79.619  28.627  72.603  27.445  7.015579       39.65817 
1 1 1 -19 13  4  f 274.171 14.866  92.276    9.8030  92.640    13.271  91.839    14.543  272.771 20.298  270.668 22.457  2.103790       30.27126 
1 1 1 -19 13  5  f 351.443 24.765  155.997   20.878  0.0000    0.0000  155.997   20.878  ?       ?       351.443 24.765  0.000000       24.76481 
1 1 1 -19 13  6  o 167.679 16.202  34.893    6.4774  32.235    9.5254  37.179    8.8345  157.829 25.896  171.297 21.860  -13.46771      33.88884 
1 1 1 -19 13  7  o 125.350 21.150  20.113    6.1731  26.374    8.8684  14.228    8.5980  141.827 26.884  103.713 31.539  38.11455       41.44242 
1 1 1 -19 13  8  o 71.112  29.979  1.8122    8.7921  1.8122    8.7921  0.0000    0.0000  71.112  29.979  ?       ?       0.000000       29.97887 
1 1 1 -19 13  9  o 225.206 15.056  62.711    8.1390  63.248    11.146  62.097    11.913  223.771 20.872  220.846 22.665  2.926025       30.81151 
1 1 1 -19 13  10 o 158.201 18.103  31.516    6.7897  26.047    9.7703  36.623    9.4422  138.814 30.028  168.269 23.915  -29.45570      38.38820 
1 1 1 -19 13  11 o 138.182 24.680  25.083    7.9312  0.0000    0.0000  25.083    7.9312  ?       ?       138.182 24.680  0.000000       24.68009 
1 1 1 -19 13  12 o 76.035  25.355  7.2158    5.4554  14.187    7.9775  1.0917    7.4771  102.245 30.218  64.419  27.422  37.82565       40.80557 
1 1 1 -19 14  1  o 187.125 20.913  43.871    9.2862  43.871    9.2862  0.0000    0.0000  187.125 20.913  ?       ?       0.000000       20.91258 
1 1 1 -19 14  2  o 348.287 18.097  149.830   15.164  218.436   22.182  89.634    20.778  418.500 22.032  261.624 33.677  156.8764       40.24346 
1 1 1 -19 14  3  o 311.358 16.644  119.507   12.466  107.839   17.097  132.751   18.214  292.211 24.459  324.999 23.370  -32.78854      33.82920 
1 1 1 -19 14  4  o 87.056  31.292  8.6675    8.3788  0.0000    0.0000  8.6675    8.3788  ?       ?       87.056  31.292  0.000000       31.29178 
1 1 1 -19 14  5  f 138.710 19.146  24.277    6.2409  16.229    8.6425  33.046    9.0215  110.264 31.117  160.459 24.026  -50.19466      39.31314 
1 1 1 -19 14  6  o 273.588 16.055  92.519    10.558  100.696   15.173  84.843    14.701  282.385 22.440  258.337 23.840  24.04785       32.73947 
1 1 1 -19 14  7  o 380.274 23.289  183.120   21.279  183.120   21.279  0.0000    0.0000  380.274 23.289  ?       ?       0.000000       23.28940 
1 1 1 -19 14  8  o 230.057 16.009  65.642    8.8360  77.434    13.002  55.521    12.045  247.129 22.022  207.780 24.482  39.34930       32.92905 
1 1 1 -19 14  9  o 137.856 18.680  24.097    6.0572  26.275    8.8463  22.173    8.3111  140.694 27.026  128.770 27.566  11.92455       38.60403 
1 1 1 -19 14  10 o 243.262 22.911  75.778    13.297  0.0000    0.0000  75.778    13.297  ?       ?       243.262 22.911  0.000000       22.91149 
1 1 1 -19 14  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 15  1  o 177.969 17.610  39.380    7.4673  55.508    12.306  29.980    9.3946  208.870 24.893  152.143 26.541  56.72665       36.38858 
1 1 1 -19 15  2  o 141.714 17.755  25.137    5.9415  24.318    7.6002  26.423    9.5279  137.497 23.754  141.634 28.845  -4.136658      37.36739 
1 1 1 -19 15  3  o 95.445  33.912  10.895    9.8118  0.0000    0.0000  10.895    9.8118  ?       ?       95.445  33.912  0.000000       33.91228 
1 1 1 -19 15  4  o 304.364 16.706  114.583   12.229  108.915   16.788  120.989   17.849  293.041 23.939  308.826 24.131  -15.78455      33.99066 
1 1 1 -19 15  5  o 80.113  25.775  8.0623    5.6599  2.2307    7.1920  17.550    9.1734  66.552  27.511  114.055 32.013  -47.50299      42.21020 
1 1 1 -19 15  6  o 138.423 22.099  24.612    7.1371  21.027    9.0429  30.533    11.622  124.858 30.308  149.743 33.037  -24.88417      44.83337 
1 1 1 -19 15  7  o 177.104 22.771  40.205    9.5113  39.623    11.044  41.873    18.714  173.716 27.227  168.000 45.169  5.715637       52.74044 
1 1 1 -19 15  8  o 253.857 14.283  79.570    8.7186  72.922    12.488  85.890    12.178  239.432 21.845  261.339 19.440  -21.90698      29.24209 
1 1 1 -19 15  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 16  1  o 326.000 15.685  130.920   12.308  132.189   16.265  129.218   18.828  325.110 20.832  319.240 24.619  5.869690       32.25014 
1 1 1 -19 16  2  o 189.849 26.950  46.686    12.005  0.0000    0.0000  46.686    12.005  ?       ?       189.849 26.950  0.000000       26.94963 
1 1 1 -19 16  3  o 101.100 25.406  13.458    6.1928  20.710    8.2420  4.0548    9.3849  124.907 28.023  77.762  31.705  47.14450       42.31415 
1 1 1 -19 16  4  o 233.549 14.529  67.247    8.1514  71.110    10.717  61.946    12.556  238.558 18.759  220.182 24.009  18.37602       30.46820 
1 1 1 -19 16  5  o 120.765 25.682  19.242    7.2570  17.342    8.6432  23.785    13.361  113.224 30.806  130.016 39.269  -16.79141      49.91076 
1 1 1 -19 16  6  o 83.511  30.578  7.9608    8.0503  7.9608    8.0503  0.0000    0.0000  83.511  30.578  ?       ?       0.000000       30.57782 
1 1 1 -19 16  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 16  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 17  1  o 122.464 32.138  20.293    9.6196  0.0000    0.0000  20.293    9.6196  ?       ?       122.464 32.138  0.000000       32.13831 
1 1 1 -19 17  2  o 117.211 25.095  18.036    6.8870  0.0000    10.423  32.011    9.1751  73.137  31.765  157.191 25.014  -84.05463      40.43191 
1 1 1 -19 17  3  o 46.717  21.537  -3.9566   5.6378  -1.4461   7.0509  -8.4072   9.3879  58.004  25.630  57.147  26.825  0.8572807      37.10106 
1 1 1 -19 17  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 17  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 17  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 18  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 18  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 18  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 18  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -19 19  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -22 5  o 152.675 19.236  30.111    6.9332  36.285    9.2028  22.008    10.543  165.133 23.767  122.101 34.338  43.03278       41.76089 
1 1 1 -18 -22 6  o 57.519  23.362  2.3443    5.0722  2.3443    5.0722  0.0000    0.0000  57.519  23.362  ?       ?       0.000000       23.36161 
1 1 1 -18 -22 7  o 52.107  21.719  1.2634    4.5350  4.9764    5.0597  -13.9063  10.227  66.015  24.230  53.169  25.762  12.84596       35.36649 
1 1 1 -18 -22 8  o 88.575  21.107  10.491    4.4492  8.2157    4.8584  22.314    11.076  78.378  23.682  122.182 35.467  -43.80343      42.64685 
1 1 1 -18 -22 9  o 118.534 34.699  20.854    10.562  0.0000    0.0000  20.854    10.562  ?       ?       118.534 34.699  0.000000       34.69946 
1 1 1 -18 -22 10 o 65.659  23.544  5.1006    4.7400  4.4763    4.7927  33.032    32.058  63.494  23.533  133.482 56.800  -69.98830      61.48202 
1 1 1 -18 -22 11 o 291.540 16.021  107.064   11.233  108.112   15.320  105.845   16.519  287.517 22.244  282.209 24.488  5.307983       33.08251 
1 1 1 -18 -22 12 o 174.537 27.984  42.020    11.393  42.020    11.393  0.0000    0.0000  174.537 27.984  ?       ?       0.000000       27.98389 
1 1 1 -18 -22 13 o 179.700 20.959  42.193    8.9222  46.093    11.589  36.518    13.980  183.615 26.945  154.404 37.810  29.21085       46.42888 
1 1 1 -18 -22 14 o 164.578 19.030  35.015    7.4220  42.411    10.667  28.075    10.333  176.793 25.748  139.492 31.439  37.30054       40.63688 
1 1 1 -18 -22 15 o 106.154 35.430  16.697    10.652  0.0000    0.0000  16.697    10.652  ?       ?       106.154 35.430  0.000000       35.43007 
1 1 1 -18 -21 1  o 102.281 20.156  13.783    4.8000  14.606    5.4764  11.057    9.9711  104.457 22.389  92.162  33.983  12.29565       40.69487 
1 1 1 -18 -21 2  o 82.470  32.895  7.0127    9.8619  0.0000    0.0000  7.0127    9.8619  ?       ?       82.470  32.895  0.000000       32.89476 
1 1 1 -18 -21 3  o 138.910 18.137  24.770    5.9373  31.807    7.8117  15.143    9.1362  156.039 21.291  103.112 32.702  52.92717       39.02233 
1 1 1 -18 -21 4  o 68.982  21.807  6.1478    4.0656  6.4409    4.4692  4.7417    9.7889  70.734  22.917  77.587  32.086  -6.853493      39.42980 
1 1 1 -18 -21 5  o 153.197 16.042  29.676    5.8452  29.676    5.8452  0.0000    0.0000  153.197 16.042  ?       ?       0.000000       16.04166 
1 1 1 -18 -21 6  o 231.398 18.098  68.055    10.030  77.879    16.075  61.792    12.835  239.326 28.373  215.535 25.138  23.79100       37.90727 
1 1 1 -18 -21 7  o 209.745 19.340  56.352    9.6833  57.812    12.896  54.466    14.662  207.587 26.323  197.013 31.918  10.57423       41.37165 
1 1 1 -18 -21 8  o 94.372  30.669  12.256    8.0010  0.0000    0.0000  12.256    8.0010  ?       ?       94.372  30.669  0.000000       30.66942 
1 1 1 -18 -21 9  o 323.094 18.931  132.867   14.702  141.626   18.032  115.500   25.390  329.850 22.784  279.870 38.605  49.98093       44.82676 
1 1 1 -18 -21 10 o 290.012 17.206  106.191   11.993  113.748   14.982  92.710    20.010  297.021 21.029  256.472 33.086  40.54819       39.20363 
1 1 1 -18 -21 11 o 187.033 19.001  44.837    8.4607  44.837    8.4607  0.0000    0.0000  187.033 19.001  ?       ?       0.000000       19.00068 
1 1 1 -18 -21 12 o 294.809 18.419  110.594   13.044  128.902   16.432  79.405    21.449  315.250 21.724  228.959 40.272  86.29082       45.75753 
1 1 1 -18 -21 13 o 93.932  20.995  11.758    4.6412  13.639    5.2839  5.4052    9.7099  100.813 22.302  78.530  32.161  22.28268       39.13700 
1 1 1 -18 -21 14 o 68.874  28.673  3.1390    7.8908  0.0000    0.0000  3.1390    7.8908  ?       ?       68.874  28.673  0.000000       28.67338 
1 1 1 -18 -21 15 o 92.855  31.809  11.927    8.5880  34.441    71.489  11.597    8.6507  135.760 66.302  91.930  31.906  43.82993       73.57936 
1 1 1 -18 -21 16 o 284.323 17.691  102.919   12.083  85.475    14.860  136.954   20.757  252.960 24.645  317.148 27.378  -64.18845      36.83642 
1 1 1 -18 -21 17 o 77.235  24.036  7.9951    4.9584  6.8782    5.6273  11.873    10.486  73.616  25.722  93.661  34.792  -20.04556      43.26786 
1 1 1 -18 -21 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -20 1  o 185.316 22.621  44.956    9.9112  0.0000    0.0000  44.956    9.9112  ?       ?       185.316 22.621  0.000000       22.62127 
1 1 1 -18 -20 2  o 163.590 18.320  34.149    7.1114  38.327    9.0360  27.349    11.527  171.248 22.392  137.097 34.778  34.15106       41.36322 
1 1 1 -18 -20 3  o 63.497  18.857  5.1897    3.1005  5.0981    3.3556  5.7244    8.1072  63.318  19.784  76.295  30.017  -12.97676      35.94991 
1 1 1 -18 -20 4  o 148.585 23.455  29.093    8.1350  29.093    8.1350  0.0000    0.0000  148.585 23.455  ?       ?       0.000000       23.45500 
1 1 1 -18 -20 5  o 231.712 19.549  68.408    10.834  62.398    14.605  75.762    16.156  214.800 28.895  236.972 28.831  -22.17264      40.81885 
1 1 1 -18 -20 6  o 52.614  18.979  3.0185    3.0855  3.4379    3.4936  1.5311    6.5789  55.908  20.192  61.582  25.945  -5.673553      32.87637 
1 1 1 -18 -20 7  o 207.733 29.759  58.711    14.499  0.0000    0.0000  58.711    14.499  ?       ?       207.733 29.759  0.000000       29.75859 
1 1 1 -18 -20 8  o 83.893  20.962  9.3052    4.2333  7.9056    5.2355  11.948    7.1946  77.933  24.760  93.784  28.914  -15.85057      38.06682 
1 1 1 -18 -20 9  o 185.129 19.396  43.766    8.5403  52.402    11.283  32.180    13.069  200.093 23.824  148.381 36.690  51.71169       43.74635 
1 1 1 -18 -20 10 o 226.605 28.656  69.284    15.327  69.284    15.327  0.0000    0.0000  226.605 28.656  ?       ?       0.000000       28.65605 
1 1 1 -18 -20 11 o 183.046 16.840  42.262    7.3586  43.001    7.4814  20.304    40.784  184.587 16.978  130.932 59.432  53.65462       61.80928 
1 1 1 -18 -20 12 o 136.663 15.832  23.576    5.1269  22.358    5.7102  28.645    11.644  132.041 18.413  140.789 34.526  -8.747620      39.12932 
1 1 1 -18 -20 13 o 229.777 15.691  66.150    8.6521  76.834    10.214  39.005    16.280  246.791 17.251  158.716 41.885  88.07471       45.29840 
1 1 1 -18 -20 14 o 71.130  30.654  1.5636    9.5573  33.893    90.304  1.1974    9.6113  144.311 71.271  70.633  30.591  73.67860       77.55891 
1 1 1 -18 -20 15 o 151.362 18.193  29.329    6.5149  40.733    8.7582  15.202    9.7481  177.204 20.872  103.404 33.869  73.79991       39.78386 
1 1 1 -18 -20 16 o 239.846 16.128  72.461    9.2846  82.182    12.893  61.989    13.381  251.594 21.430  214.479 26.399  37.11551       34.00234 
1 1 1 -18 -20 17 o 204.638 22.357  55.052    10.866  55.052    10.866  0.0000    0.0000  204.638 22.357  ?       ?       0.000000       22.35699 
1 1 1 -18 -20 18 o 100.634 26.341  14.104    6.4733  17.717    7.3737  1.9588    13.518  112.392 27.422  80.606  35.558  31.78614       44.90339 
1 1 1 -18 -20 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -20 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -19 1  o 225.977 18.076  64.505    9.7794  61.153    14.412  67.366    13.314  213.062 28.750  226.730 24.723  -13.66779      37.91836 
1 1 1 -18 -19 2  f 179.323 13.807  39.935    5.9313  40.922    6.8311  36.913    11.956  180.761 15.812  163.349 31.459  17.41200       35.20907 
1 1 1 -18 -19 3  o 143.303 23.037  26.890    7.7000  26.890    7.7000  0.0000    0.0000  143.303 23.037  ?       ?       0.000000       23.03728 
1 1 1 -18 -19 4  o 289.769 17.300  105.278   12.048  105.875   14.810  104.111   20.715  287.734 21.475  276.643 31.581  11.09085       38.19102 
1 1 1 -18 -19 5  o 221.000 15.416  60.863    8.1737  52.673    13.106  66.077    10.456  198.490 28.137  228.424 19.137  -29.93431      34.02799 
1 1 1 -18 -19 6  o 84.821  31.326  8.4594    8.4789  0.0000    0.0000  8.4594    8.4789  ?       ?       84.821  31.326  0.000000       31.32605 
1 1 1 -18 -19 7  o 253.198 14.542  79.518    8.8517  83.707    11.940  74.408    13.189  257.180 19.374  240.126 23.032  17.05432       30.09690 
1 1 1 -18 -19 8  o 362.688 18.459  165.418   16.110  155.173   21.163  179.537   24.844  344.968 25.593  368.358 28.149  -23.39056      38.04439 
1 1 1 -18 -19 9  o 257.352 22.293  85.083    13.714  84.528    18.213  85.811    20.842  249.894 30.842  247.234 35.973  2.659546       47.38418 
1 1 1 -18 -19 10 o 161.673 24.350  34.331    9.2097  36.216    9.6628  15.632    30.434  165.830 24.904  123.461 53.940  42.36876       59.41166 
1 1 1 -18 -19 11 o 200.748 16.006  50.428    7.6929  45.854    11.753  53.857    10.175  185.510 27.038  205.055 20.843  -19.54559      34.13940 
1 1 1 -18 -19 12 o 321.391 24.435  134.403   18.817  142.059   27.599  127.751   25.724  316.703 36.779  300.999 36.119  15.70395       51.54891 
1 1 1 -18 -19 13 o 208.214 31.696  59.737    15.431  0.0000    0.0000  59.737    15.431  ?       ?       208.214 31.696  0.000000       31.69596 
1 1 1 -18 -19 14 o 150.257 22.705  29.575    7.9797  32.511    10.782  26.018    11.866  153.387 30.191  133.531 35.996  19.85629       46.98083 
1 1 1 -18 -19 15 o 87.625  27.514  10.303    6.4821  7.4104    8.5658  14.180    9.9159  81.539  31.188  101.226 34.188  -19.68687      46.27637 
1 1 1 -18 -19 16 o 289.178 36.199  120.009   24.720  120.009   24.720  0.0000    0.0000  289.178 36.199  ?       ?       0.000000       36.19872 
1 1 1 -18 -19 17 f 157.159 20.502  32.038    7.5936  32.129    11.481  31.966    10.124  149.956 32.642  152.293 28.586  -2.336731      43.38958 
1 1 1 -18 -19 18 o 80.817  28.069  8.4361    6.6956  10.273    8.6330  5.6627    10.607  88.564  31.772  81.090  33.454  7.473671       46.13702 
1 1 1 -18 -19 19 o 73.790  31.837  2.2915    10.332  0.0000    0.0000  2.2915    10.332  ?       ?       73.790  31.837  0.000000       31.83742 
1 1 1 -18 -19 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -19 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -18 1  o 154.083 11.774  29.267    4.3468  31.825    5.0873  22.349    8.3666  160.274 13.266  128.528 27.775  31.74596       30.78056 
1 1 1 -18 -18 2  o 121.540 21.375  19.185    6.0431  19.185    6.0431  0.0000    0.0000  121.540 21.375  ?       ?       0.000000       21.37498 
1 1 1 -18 -18 3  f 162.299 13.204  32.586    5.1292  36.183    6.0709  23.615    9.5880  170.530 14.895  131.116 30.814  39.41478       34.22545 
1 1 1 -18 -18 4  o 267.681 15.776  89.011    10.150  93.129    17.883  87.054    12.328  265.796 28.303  262.726 19.576  3.070099       34.41328 
1 1 1 -18 -18 5  o 270.347 28.517  96.325    18.332  0.0000    0.0000  96.325    18.332  ?       ?       270.347 28.517  0.000000       28.51693 
1 1 1 -18 -18 6  o 169.195 13.872  35.450    5.6167  33.502    6.5920  40.611    10.730  163.436 16.952  175.986 26.040  -12.54922      31.07209 
1 1 1 -18 -18 7  o 57.500  20.701  3.5999    3.6687  3.4520    4.4408  3.9180    6.5108  59.599  22.536  68.062  26.862  -8.462978      35.06351 
1 1 1 -18 -18 8  o 294.270 23.982  111.202   16.890  116.661   22.761  104.513   25.196  294.260 32.585  272.048 39.517  22.21176       51.21847 
1 1 1 -18 -18 9  o 393.513 29.064  203.841   27.417  203.841   27.417  0.0000    0.0000  393.513 29.064  ?       ?       0.000000       29.06445 
1 1 1 -18 -18 10 o 106.788 16.006  14.415    3.9997  10.293    4.6504  26.132    7.8398  88.489  21.890  141.441 23.803  -52.95175      32.33846 
1 1 1 -18 -18 11 o 321.070 15.547  127.897   12.015  125.436   17.373  130.154   16.635  312.872 23.164  319.876 21.669  -7.004181      31.71955 
1 1 1 -18 -18 12 o 178.439 28.943  42.697    12.042  0.0000    0.0000  42.697    12.042  ?       ?       178.439 28.943  0.000000       28.94292 
1 1 1 -18 -18 13 o 127.473 24.426  21.502    7.2437  34.304    9.6682  5.1208    10.937  161.126 25.718  82.583  34.010  78.54333       42.63967 
1 1 1 -18 -18 14 o 103.843 26.366  14.586    6.6211  19.109    9.1093  9.5187    9.6405  117.049 31.533  89.457  33.335  27.59115       45.88572 
1 1 1 -18 -18 15 f 294.392 35.834  121.984   24.945  121.984   24.945  0.0000    0.0000  294.392 35.834  ?       ?       0.000000       35.83450 
1 1 1 -18 -18 16 o 260.059 21.607  87.004    13.443  93.810    19.419  80.740    18.629  261.592 31.374  241.190 32.846  20.40208       45.42204 
1 1 1 -18 -18 17 o 197.131 22.270  50.509    10.414  50.120    14.075  50.980    15.479  189.721 31.857  188.624 35.288  1.096832       47.54074 
1 1 1 -18 -18 18 o 237.763 33.107  79.448    18.489  0.0000    0.0000  79.448    18.489  ?       ?       237.763 33.107  0.000000       33.10735 
1 1 1 -18 -18 19 o 110.022 25.453  16.538    6.6265  13.986    7.9081  22.552    12.142  99.824  30.225  122.401 37.530  -22.57760      48.18738 
1 1 1 -18 -18 20 o 127.700 24.391  22.059    7.2456  23.868    8.5576  17.478    13.617  130.905 27.930  108.833 39.781  22.07168       48.60690 
1 1 1 -18 -18 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -18 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -17 1  o 157.080 22.672  31.814    8.3492  31.814    8.3492  0.0000    0.0000  157.080 22.672  ?       ?       0.000000       22.67163 
1 1 1 -18 -17 2  o 190.811 12.732  44.813    5.8316  42.848    7.0931  48.912    10.244  185.531 15.992  195.770 22.057  -10.23900      27.24453 
1 1 1 -18 -17 3  o 199.836 13.213  49.182    6.3387  45.634    11.285  50.818    7.6616  187.455 25.604  202.290 15.813  -14.83502      30.09396 
1 1 1 -18 -17 4  o 134.311 29.250  24.214    9.2154  0.0000    0.0000  24.214    9.2154  ?       ?       134.311 29.250  0.000000       29.25021 
1 1 1 -18 -17 5  o 40.834  17.935  -0.7283   3.4045  0.0134    3.9190  -3.0097   6.8732  46.058  19.736  54.318  24.552  -8.260265      31.50107 
1 1 1 -18 -17 6  o 166.825 17.908  34.905    7.0998  38.139    9.3820  30.572    10.861  172.413 23.122  150.662 30.897  21.75099       38.59082 
1 1 1 -18 -17 7  o 68.854  19.697  6.0700    3.4393  5.2170    3.8302  9.6214    7.8151  65.257  21.221  88.220  30.340  -22.96272      37.02470 
1 1 1 -18 -17 8  o 51.464  20.425  1.9088    3.7835  1.9088    3.7835  0.0000    0.0000  51.464  20.425  ?       ?       0.000000       20.42460 
1 1 1 -18 -17 9  o 227.591 16.279  64.315    8.8855  79.736    15.140  56.212    10.974  248.732 25.576  210.308 21.937  38.42422       33.69463 
1 1 1 -18 -17 10 o 163.492 15.851  33.293    6.1782  25.902    8.9643  39.980    8.5267  139.677 27.563  177.676 20.238  -37.99840      34.19484 
1 1 1 -18 -17 11 o 99.823  32.725  13.106    9.0996  0.0000    0.0000  13.106    9.0996  ?       ?       99.823  32.725  0.000000       32.72462 
1 1 1 -18 -17 12 o 64.329  24.201  4.1408    5.1063  2.4271    6.3882  7.1736    8.4982  63.755  26.095  82.216  31.156  -18.46068      40.64043 
1 1 1 -18 -17 13 o 253.711 16.049  80.002    9.7799  86.311    12.484  69.978    15.735  261.571 19.919  229.924 28.990  31.64671       35.17368 
1 1 1 -18 -17 14 o 246.854 22.409  77.958    13.209  77.958    13.209  0.0000    0.0000  246.854 22.409  ?       ?       0.000000       22.40851 
1 1 1 -18 -17 15 o 86.471  24.857  9.9038    5.4649  11.774    6.9426  6.8573    8.8607  93.761  28.305  81.668  31.595  12.09236       42.41926 
1 1 1 -18 -17 16 o 221.792 17.057  61.715    9.0631  54.196    11.132  76.501    15.610  204.676 22.920  240.312 27.394  -35.63557      35.71795 
1 1 1 -18 -17 17 o 215.107 31.478  63.493    15.863  0.0000    0.0000  63.493    15.863  ?       ?       215.107 31.478  0.000000       31.47834 
1 1 1 -18 -17 18 o 152.768 19.548  29.977    7.0447  32.334    8.5424  24.967    12.455  156.882 23.257  129.865 37.586  27.01703       44.19976 
1 1 1 -18 -17 19 o 90.374  26.122  11.090    6.0197  12.249    7.2661  8.5524    10.749  94.466  29.045  88.012  34.582  6.454468       45.16139 
1 1 1 -18 -17 20 o 195.204 18.253  48.574    8.5024  53.220    10.109  37.344    15.717  202.737 20.956  154.753 41.300  47.98447       46.31259 
1 1 1 -18 -17 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -17 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -17 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -16 1  o 285.905 23.934  104.082   16.369  99.228    20.218  113.316   27.887  274.362 31.069  284.235 41.893  -9.873230      52.15703 
1 1 1 -18 -16 2  o 202.770 14.901  50.798    7.2434  55.893    11.825  47.737    9.1639  209.169 23.842  194.847 19.754  14.32188       30.96165 
1 1 1 -18 -16 3  o 261.944 24.920  87.623    15.569  0.0000    0.0000  87.623    15.569  ?       ?       261.944 24.920  0.000000       24.91967 
1 1 1 -18 -16 4  o 183.374 14.992  41.572    6.5792  51.947    72.991  41.487    6.6061  180.161 80.844  183.163 15.072  -3.001404      82.23702 
1 1 1 -18 -16 5  o 177.844 17.713  39.472    7.5043  45.841    10.406  32.571    10.832  189.687 23.206  156.805 29.701  32.88208       37.69138 
1 1 1 -18 -16 6  o 301.498 16.485  112.364   11.954  108.049   15.055  119.723   19.662  293.291 21.410  305.422 26.941  -12.13165      34.41260 
1 1 1 -18 -16 7  o 186.172 25.596  44.656    11.200  44.656    11.200  0.0000    0.0000  186.172 25.596  ?       ?       0.000000       25.59611 
1 1 1 -18 -16 8  o 114.105 17.921  16.470    4.7742  13.576    6.5589  19.731    6.9627  101.424 26.499  123.117 24.288  -21.69278      35.94587 
1 1 1 -18 -16 9  o 244.942 13.778  73.742    8.1149  75.663    11.194  71.613    11.781  246.177 18.980  238.740 20.643  7.436844       28.04258 
1 1 1 -18 -16 10 o 176.920 27.636  40.892    11.418  0.0000    0.0000  40.892    11.418  ?       ?       176.920 27.636  0.000000       27.63566 
1 1 1 -18 -16 11 o 115.352 21.679  17.176    5.8159  18.677    7.8787  15.380    8.6211  118.376 28.008  107.145 31.346  11.23096       42.03580 
1 1 1 -18 -16 12 o 251.481 18.706  79.048    11.276  70.402    16.911  85.969    15.130  230.428 31.199  259.256 24.463  -28.82819      39.64589 
1 1 1 -18 -16 13 o 316.241 37.827  137.415   28.308  137.415   28.308  0.0000    0.0000  316.241 37.827  ?       ?       0.000000       37.82690 
1 1 1 -18 -16 14 o 148.831 19.822  28.154    6.9453  28.642    9.3660  27.557    10.352  146.992 27.400  142.487 30.978  4.505157       41.35740 
1 1 1 -18 -16 15 o 54.303  22.941  0.7465    5.1662  2.0519    6.3131  -1.8999   8.9888  62.459  25.793  64.531  28.703  -2.071903      38.58924 
1 1 1 -18 -16 16 o 320.615 32.469  138.798   24.786  0.0000    0.0000  138.798   24.786  ?       ?       320.615 32.469  0.000000       32.46918 
1 1 1 -18 -16 17 f 261.241 21.811  87.290    13.631  89.361    19.556  85.333    19.009  256.113 32.347  250.347 32.196  5.765793       45.63941 
1 1 1 -18 -16 18 o 80.297  26.696  8.2563    6.0488  2.1020    7.5191  19.544    10.183  66.393  27.840  117.356 33.991  -50.96293      43.93737 
1 1 1 -18 -16 19 o 71.257  25.920  5.8585    5.7705  7.5581    7.1348  2.6442    9.8120  79.395  28.830  74.246  31.502  5.149239       42.70307 
1 1 1 -18 -16 20 o 117.649 30.742  19.530    8.8267  19.530    8.8267  0.0000    0.0000  117.649 30.742  ?       ?       0.000000       30.74186 
1 1 1 -18 -16 21 o 50.850  22.351  -0.6561   5.2962  1.6998    6.7630  -4.3919   8.5163  62.275  26.275  57.799  26.582  4.475887       37.37642 
1 1 1 -18 -16 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -16 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -16 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -15 1  o 216.016 13.515  57.308    7.0127  57.322    8.9345  57.286    11.318  214.856 17.372  212.879 22.355  1.976700       28.31143 
1 1 1 -18 -15 2  o 170.447 12.354  35.636    5.0492  35.193    9.7916  35.797    5.8931  165.315 25.340  170.334 14.467  -5.019608      29.17934 
1 1 1 -18 -15 3  f 222.966 22.711  62.769    12.055  74.755    69.539  62.398    12.240  199.953 84.303  222.105 23.167  -22.15213      87.42844 
1 1 1 -18 -15 4  o 149.577 13.987  27.605    4.9922  23.101    7.5257  31.144    6.6713  133.801 24.187  157.952 17.805  -24.15041      30.03382 
1 1 1 -18 -15 5  o 368.674 18.925  168.558   16.788  172.257   21.688  163.029   26.516  369.457 24.453  354.542 31.299  14.91513       39.71904 
1 1 1 -18 -15 6  o 161.677 24.798  33.546    9.3708  33.546    9.3708  0.0000    0.0000  161.677 24.798  ?       ?       0.000000       24.79769 
1 1 1 -18 -15 7  o 156.621 16.779  30.513    6.2457  33.419    8.8509  27.630    8.8148  161.895 23.317  146.013 25.957  15.88164       34.89170 
1 1 1 -18 -15 8  o 296.921 15.509  108.500   11.079  103.113   14.883  115.194   16.590  286.843 21.651  302.629 22.877  -15.78513      31.49817 
1 1 1 -18 -15 9  o 73.694  26.218  6.1065    5.8663  0.0000    0.0000  6.1065    5.8663  ?       ?       73.694  26.218  0.000000       26.21794 
1 1 1 -18 -15 10 o 400.282 21.038  200.168   20.259  173.280   34.004  214.964   25.224  356.951 40.155  411.629 25.508  -54.67816      47.57151 
1 1 1 -18 -15 11 o 281.065 20.800  98.945    14.014  120.381   21.234  82.401    18.654  305.038 29.189  250.545 31.537  54.49333       42.97129 
1 1 1 -18 -15 12 f 407.974 29.242  215.179   28.611  215.179   28.611  0.0000    0.0000  407.974 29.242  ?       ?       0.000000       29.24196 
1 1 1 -18 -15 13 o 207.038 14.916  52.937    7.4054  49.845    9.5678  57.558    11.695  199.009 20.193  212.681 23.151  -13.67235      30.72013 
1 1 1 -18 -15 14 o 137.954 17.128  23.879    5.5821  24.770    6.7080  21.872    10.066  139.432 20.542  126.601 32.704  12.83120       38.62064 
1 1 1 -18 -15 15 o 123.775 18.779  19.468    5.4357  23.093    6.6061  11.868    9.5652  134.224 21.080  96.892  33.555  37.33147       39.62685 
1 1 1 -18 -15 16 o 304.975 27.022  120.869   19.690  60.305    87.120  124.129   20.213  174.912 81.982  308.781 27.399  -133.8693      86.43960 
1 1 1 -18 -15 17 o 241.308 16.565  72.583    9.5921  79.185    12.128  61.556    15.674  250.181 20.253  213.738 31.303  36.44292       37.28328 
1 1 1 -18 -15 18 o 253.251 14.760  79.537    8.9855  71.885    12.554  87.573    12.866  236.770 22.223  262.641 20.452  -25.87125      30.20163 
1 1 1 -18 -15 19 o 334.370 25.230  145.886   20.217  145.886   20.217  0.0000    0.0000  334.370 25.230  ?       ?       0.000000       25.23003 
1 1 1 -18 -15 20 o 67.301  23.617  5.3975    4.7473  2.1381    5.9145  11.300    7.9591  60.570  24.984  91.915  30.624  -31.34507      39.52304 
1 1 1 -18 -15 21 f 226.091 17.207  64.544    9.3218  61.120    11.638  70.671    15.570  216.605 22.587  227.976 28.940  -11.37080      36.71073 
1 1 1 -18 -15 22 o 168.578 32.102  40.295    12.588  0.0000    0.0000  40.295    12.588  ?       ?       168.578 32.102  0.000000       32.10169 
1 1 1 -18 -15 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -15 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -15 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -14 1  o 234.048 13.585  67.145    7.6430  74.270    10.008  57.176    11.838  245.160 17.015  212.673 23.445  32.48676       28.96881 
1 1 1 -18 -14 2  o 175.647 20.258  38.688    8.4331  0.0000    0.0000  38.688    8.4331  ?       ?       175.647 20.258  0.000000       20.25753 
1 1 1 -18 -14 3  o 127.027 11.956  19.823    3.6233  22.659    7.0033  18.786    4.2341  133.204 22.583  123.113 14.525  10.09171       26.85088 
1 1 1 -18 -14 4  o 91.403  17.043  10.583    3.6225  10.436    5.3306  10.709    4.9379  89.799  24.091  90.997  22.584  -1.198074      33.02122 
1 1 1 -18 -14 5  o 348.753 33.658  158.323   27.987  158.323   27.987  0.0000    0.0000  348.753 33.658  ?       ?       0.000000       33.65754 
1 1 1 -18 -14 6  o 226.932 16.883  63.600    9.1834  54.727    13.823  70.611    12.287  206.100 28.546  237.502 21.668  -31.40169      35.83754 
1 1 1 -18 -14 7  o 252.778 13.613  78.247    8.2769  70.678    11.157  87.511    12.343  238.379 19.559  265.470 19.392  -27.09180      27.54276 
1 1 1 -18 -14 8  o 54.279  22.570  1.0437    4.8806  0.0000    0.0000  1.0437    4.8806  ?       ?       54.279  22.570  0.000000       22.56998 
1 1 1 -18 -14 9  o 331.510 21.802  137.289   17.353  144.588   26.324  131.680   23.076  333.091 33.176  319.736 30.254  13.35477       44.89904 
1 1 1 -18 -14 10 o 202.816 14.189  50.555    6.9038  54.918    8.8912  43.929    10.956  210.428 17.664  185.447 25.116  24.98024       30.70558 
1 1 1 -18 -14 11 o 54.459  21.010  2.5073    3.9103  2.4808    5.2912  2.5392    5.8043  60.202  24.067  62.418  25.120  -2.215546      34.78849 
1 1 1 -18 -14 12 o 132.378 25.226  22.751    7.7679  22.152    8.6681  25.197    17.505  129.511 28.498  135.415 45.423  -5.903397      53.62203 
1 1 1 -18 -14 13 o 43.411  20.027  -3.6033   4.8868  -8.3191   6.4365  2.8142    7.5085  44.457  21.255  69.245  28.311  -24.78826      35.40165 
1 1 1 -18 -14 14 o 408.029 26.983  213.155   26.431  230.708   42.481  202.068   33.761  406.191 44.022  388.314 36.438  17.87704       57.14637 
1 1 1 -18 -14 15 o 233.609 27.378  70.723    15.148  0.0000    0.0000  70.723    15.148  ?       ?       233.609 27.378  0.000000       27.37777 
1 1 1 -18 -14 16 o 121.399 22.888  19.143    6.4623  19.386    8.6314  18.833    9.7483  119.839 29.925  117.430 33.016  2.409126       44.55976 
1 1 1 -18 -14 17 o 412.919 21.469  215.307   21.329  207.277   37.243  219.226   26.018  384.035 40.792  412.198 26.282  -28.16284      48.52599 
1 1 1 -18 -14 18 o 176.344 28.512  41.414    11.725  41.414    11.725  0.0000    0.0000  176.344 28.512  ?       ?       0.000000       28.51226 
1 1 1 -18 -14 19 f 432.174 22.611  238.817   23.510  243.313   40.397  236.514   28.910  410.725 41.300  423.276 28.456  -12.55063      50.15426 
1 1 1 -18 -14 20 o 270.422 21.629  93.770    14.003  90.953    20.016  96.471    19.598  256.728 33.060  266.368 31.057  -9.640289      45.35989 
1 1 1 -18 -14 21 o 58.480  26.940  -4.8696   8.7973  0.0000    0.0000  -4.8696   8.7973  ?       ?       58.480  26.940  0.000000       26.93974 
1 1 1 -18 -14 22 o 111.407 23.098  16.593    6.0083  19.073    8.6890  14.321    8.3173  116.148 30.575  101.080 31.075  15.06770       43.59396 
1 1 1 -18 -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -14 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -14 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -13 1  o 337.436 27.960  144.637   22.573  0.0000    0.0000  144.637   22.573  ?       ?       337.436 27.960  0.000000       27.95991 
1 1 1 -18 -13 2  o 107.682 21.174  14.823    5.3084  0.0000    56.543  14.955    5.3320  152.069 69.395  108.171 21.176  43.89822       72.55362 
1 1 1 -18 -13 3  o 52.694  18.199  3.1077    2.8131  2.3956    4.3274  3.6289    3.7020  56.040  21.966  58.271  20.817  -2.231087      30.26271 
1 1 1 -18 -13 4  o 75.540  20.726  7.2770    3.8932  7.2770    3.8932  0.0000    0.0000  75.540  20.726  ?       ?       0.000000       20.72563 
1 1 1 -18 -13 5  f 42.861  17.045  1.1982    2.6401  -0.0364   4.2786  1.9573    3.3549  48.258  20.649  49.897  19.403  -1.639252      28.33456 
1 1 1 -18 -13 6  o 127.884 11.405  20.038    3.4844  20.742    5.0834  19.414    4.7855  129.069 16.705  124.907 16.255  4.162247       23.30833 
1 1 1 -18 -13 7  o 46.373  20.398  -1.0552   4.4184  0.0000    0.0000  -1.0552   4.4184  ?       ?       46.373  20.398  0.000000       20.39760 
1 1 1 -18 -13 8  f 278.714 16.062  95.453    10.762  99.921    19.757  93.568    12.833  279.400 29.747  274.809 19.468  4.591370       35.55088 
1 1 1 -18 -13 9  o 68.238  20.154  5.8516    3.5495  5.3712    5.4209  6.2122    4.6963  70.284  25.181  71.751  23.509  -1.467133      34.44911 
1 1 1 -18 -13 10 o 130.747 14.296  21.130    4.4391  23.384    6.4856  19.143    6.0889  136.100 20.363  122.619 21.343  13.48164       29.49907 
1 1 1 -18 -13 11 o 204.987 20.756  52.582    10.130  46.377    12.747  63.222    16.691  189.324 28.793  219.819 32.423  -30.49487      43.36246 
1 1 1 -18 -13 12 o 207.882 15.464  53.261    7.7052  58.613    13.928  50.901    9.2496  213.557 27.663  202.078 19.189  11.47926       33.66733 
1 1 1 -18 -13 13 o 203.938 15.562  51.319    7.6043  46.287    9.5523  60.026    12.565  191.915 20.957  217.428 24.355  -25.51280      32.13034 
1 1 1 -18 -13 14 o 242.471 23.220  74.313    13.427  0.0000    0.0000  74.313    13.427  ?       ?       242.471 23.220  0.000000       23.22014 
1 1 1 -18 -13 15 o 361.937 19.492  163.152   16.969  153.263   23.598  173.741   24.418  344.728 28.612  367.881 27.697  -23.15323      39.82181 
1 1 1 -18 -13 16 o 291.778 16.498  105.367   11.574  97.942    15.437  114.899   17.490  277.940 23.218  300.494 24.317  -22.55389      33.62129 
1 1 1 -18 -13 17 o 55.601  24.170  -0.4580   6.0457  -0.4580   6.0457  0.0000    0.0000  55.601  24.170  ?       ?       0.000000       24.16998 
1 1 1 -18 -13 18 o 182.364 14.600  41.204    6.3743  37.902    8.7896  44.867    9.2578  172.247 21.611  187.982 20.744  -15.73503      29.95561 
1 1 1 -18 -13 19 o 252.424 16.239  79.319    9.8440  73.322    12.815  87.952    15.375  239.395 22.434  260.836 24.711  -21.44006      33.37526 
1 1 1 -18 -13 20 o 186.084 27.542  46.103    12.000  0.0000    0.0000  46.103    12.000  ?       ?       186.084 27.542  0.000000       27.54165 
1 1 1 -18 -13 21 o 229.316 14.716  65.442    8.1039  63.121    11.368  67.841    11.555  221.471 21.534  229.974 21.045  -8.503250      30.10977 
1 1 1 -18 -13 22 o 55.968  22.857  1.9695    4.8873  -4.0775   6.4873  9.9055    7.4318  50.045  23.083  86.891  29.595  -36.84585      37.53210 
1 1 1 -18 -13 23 f 86.482  24.677  10.120    5.4051  9.6710    6.4590  11.168    9.8727  84.989  27.551  92.533  33.866  -7.544212      43.65705 
1 1 1 -18 -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -12 1  o 89.485  13.961  9.9889    2.9177  13.739    4.0696  6.0221    4.1855  104.701 16.657  70.100  22.122  34.60201       27.69183 
1 1 1 -18 -12 2  o 258.685 17.821  82.438    11.062  93.645    17.884  75.493    14.077  272.124 27.604  245.456 24.064  26.66846       36.62034 
1 1 1 -18 -12 3  o 207.684 26.163  54.570    12.828  54.570    12.828  0.0000    0.0000  207.684 26.163  ?       ?       0.000000       26.16343 
1 1 1 -18 -12 4  o 172.829 12.142  36.490    5.0340  40.781    6.5709  30.393    7.8323  182.198 15.073  155.592 21.418  26.60654       26.19061 
1 1 1 -18 -12 5  o 316.534 16.909  122.957   12.875  118.462   22.892  125.036   15.571  304.591 31.589  318.038 20.386  -13.44748      37.59603 
1 1 1 -18 -12 6  o 350.619 28.213  155.024   23.680  0.0000    0.0000  155.024   23.680  ?       ?       350.619 28.213  0.000000       28.21251 
1 1 1 -18 -12 7  o 261.047 15.827  83.573    9.9278  86.698    17.039  81.967    12.215  261.928 27.348  257.376 19.811  4.551697       33.76972 
1 1 1 -18 -12 8  o 121.598 16.157  18.387    4.6259  22.017    6.3769  14.356    6.7207  132.158 20.663  105.198 26.484  26.95975       33.59088 
1 1 1 -18 -12 9  o 190.514 13.787  44.473    6.2982  55.781    8.8396  32.814    8.9759  212.615 17.372  160.925 23.822  51.69035       29.48359 
1 1 1 -18 -12 10 o 330.234 34.306  141.266   26.953  141.266   26.953  0.0000    0.0000  330.234 34.306  ?       ?       0.000000       34.30561 
1 1 1 -18 -12 11 o 267.283 16.488  87.893    10.588  98.591    19.823  83.622    12.524  277.333 30.088  259.479 20.150  17.85440       36.21216 
1 1 1 -18 -12 12 o 217.627 12.917  57.943    6.7563  63.409    10.321  53.844    8.9373  225.969 19.097  208.465 17.932  17.50446       26.19670 
1 1 1 -18 -12 13 o 124.119 20.808  19.582    6.0146  0.0000    0.0000  19.582    6.0146  ?       ?       124.119 20.808  0.000000       20.80776 
1 1 1 -18 -12 14 f 101.534 19.435  13.158    4.5907  13.540    6.0689  12.648    7.0185  101.856 24.894  98.411  28.132  3.445328       37.56470 
1 1 1 -18 -12 15 o 409.007 23.029  210.158   22.648  206.853   39.067  211.831   27.795  388.425 42.345  406.461 28.505  -18.03577      51.04592 
1 1 1 -18 -12 16 o 116.600 29.433  18.137    8.2849  18.137    8.2849  0.0000    0.0000  116.600 29.433  ?       ?       0.000000       29.43281 
1 1 1 -18 -12 17 o 276.412 25.847  97.997    17.048  89.694    19.782  121.962   33.609  260.262 32.167  287.471 50.255  -27.20938      59.66814 
1 1 1 -18 -12 18 o 204.217 18.944  52.358    9.2337  44.399    13.663  59.050    12.528  181.416 32.383  214.233 24.672  -32.81731      40.71057 
1 1 1 -18 -12 19 o 389.247 33.335  203.685   31.024  0.0000    0.0000  203.685   31.024  ?       ?       389.247 33.335  0.000000       33.33451 
1 1 1 -18 -12 20 o 52.229  21.802  1.0300    4.5801  -2.5983   7.1178  3.5940    5.9834  55.786  25.121  65.277  25.755  -9.490944      35.97768 
1 1 1 -18 -12 21 o 193.027 15.908  46.610    7.3478  35.320    12.626  52.392    9.0354  158.248 34.058  203.452 18.601  -45.20419      38.80654 
1 1 1 -18 -12 22 o 234.656 21.697  71.022    12.153  82.733    17.020  58.841    17.358  247.423 29.045  201.793 36.994  45.62915       47.03345 
1 1 1 -18 -12 23 o 133.598 31.730  25.370    10.081  25.370    10.081  0.0000    0.0000  133.598 31.730  ?       ?       0.000000       31.72977 
1 1 1 -18 -12 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -12 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -11 1  o 322.621 16.465  127.497   12.782  119.744   16.790  138.184   19.713  310.655 22.540  332.949 24.700  -22.29349      33.43848 
1 1 1 -18 -11 2  o 276.845 29.116  96.891    19.169  96.891    19.169  0.0000    0.0000  276.845 29.116  ?       ?       0.000000       29.11587 
1 1 1 -18 -11 3  o 338.912 16.807  140.678   13.709  156.204   24.107  133.258   16.666  352.515 28.571  328.455 21.129  24.06027       35.53497 
1 1 1 -18 -11 4  o 239.466 12.237  69.844    7.0513  71.673    10.201  68.172    9.7577  241.447 17.622  235.528 17.281  5.918610       24.68075 
1 1 1 -18 -11 5  o 272.097 23.281  92.071    15.147  0.0000    0.0000  92.071    15.147  ?       ?       272.097 23.281  0.000000       23.28143 
1 1 1 -18 -11 6  o 159.676 10.057  31.033    3.8574  40.745    6.4093  25.517    4.8301  182.296 14.687  144.109 14.062  38.18640       20.33353 
1 1 1 -18 -11 7  o 73.058  20.680  6.7389    3.8113  15.399    7.3388  3.5407    4.4599  109.042 27.798  60.843  22.673  48.19888       35.87158 
1 1 1 -18 -11 8  o 113.259 14.404  15.874    3.8495  20.870    6.4376  13.093    4.8028  128.518 21.507  101.480 20.313  27.03854       29.58347 
1 1 1 -18 -11 9  o 227.273 28.983  65.716    15.542  65.716    15.542  0.0000    0.0000  227.273 28.983  ?       ?       0.000000       28.98347 
1 1 1 -18 -11 10 o 141.837 18.146  25.056    6.0715  22.525    9.4654  26.826    7.9141  131.187 30.471  145.472 23.322  -14.28517      38.37144 
1 1 1 -18 -11 11 o 89.494  20.969  10.272    4.4508  10.886    6.2854  9.6545    6.3033  92.192  26.706  87.634  27.072  4.557915       38.02723 
1 1 1 -18 -11 12 o 203.791 16.838  51.245    8.2106  0.0000    0.0000  51.245    8.2106  ?       ?       203.791 16.838  0.000000       16.83828 
1 1 1 -18 -11 13 o 508.066 23.013  321.917   28.154  340.276   51.324  314.015   33.672  503.402 42.631  497.865 28.128  5.536957       51.07447 
1 1 1 -18 -11 14 o 90.867  23.435  10.694    5.1745  8.5515    7.8635  12.330    6.8719  86.034  30.379  97.383  27.836  -11.34898      41.20366 
1 1 1 -18 -11 15 o 144.168 29.907  27.440    10.068  27.440    10.068  0.0000    0.0000  144.168 29.907  ?       ?       0.000000       29.90662 
1 1 1 -18 -11 16 o 344.017 22.435  148.585   18.532  149.584   20.867  144.856   40.313  343.366 25.351  311.436 55.659  31.92993       61.16052 
1 1 1 -18 -11 17 o 201.660 13.347  49.976    6.4617  60.386    9.8489  42.110    8.5620  219.958 18.725  183.086 19.679  36.87186       27.16387 
1 1 1 -18 -11 18 o 399.390 19.105  198.903   18.368  215.956   26.832  183.867   25.196  409.517 27.295  377.259 27.861  32.25711       39.00331 
1 1 1 -18 -11 19 o 162.024 24.104  33.985    9.1418  -53.0644  88.432  34.926    9.1910  141.867 70.149  164.399 23.853  -22.53140      74.09374 
1 1 1 -18 -11 20 o 230.684 13.863  65.719    7.6848  76.743    11.879  57.784    10.078  246.365 20.147  213.773 19.750  32.59174       28.21325 
1 1 1 -18 -11 21 o 120.749 18.134  18.609    5.1233  25.635    6.9295  10.137    7.6088  140.948 21.004  88.609  29.948  52.33881       36.57932 
1 1 1 -18 -11 22 o 168.578 21.650  36.799    8.6080  36.799    8.6080  0.0000    0.0000  168.578 21.650  ?       ?       0.000000       21.64974 
1 1 1 -18 -11 23 o 168.928 13.672  35.534    5.5284  54.849    9.6391  26.066    6.7487  207.098 19.509  141.852 20.283  65.24608       28.14222 
1 1 1 -18 -11 24 o 157.759 27.130  33.938    9.9606  -5.1230   113.498 34.242    9.9992  136.827 69.260  158.492 27.106  -21.66490      74.37492 
1 1 1 -18 -11 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -11 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -10 1  o 308.879 21.882  117.917   16.212  117.917   16.212  0.0000    0.0000  308.879 21.882  ?       ?       0.000000       21.88190 
1 1 1 -18 -10 2  f 283.616 21.730  99.433    14.765  96.152    18.853  104.637   23.746  276.496 28.659  285.778 35.158  -9.281647      45.35833 
1 1 1 -18 -10 3  o 164.183 11.771  32.878    4.6349  34.077    26.034  32.839    4.7101  161.560 55.382  164.055 11.975  -2.495178      56.66159 
1 1 1 -18 -10 4  o 102.923 10.470  12.972    2.5654  19.162    4.7006  10.346    3.0615  124.386 16.025  91.134  14.392  33.25263       21.53916 
1 1 1 -18 -10 5  f 105.248 13.817  13.695    3.4261  -10.8760  19.639  14.467    3.4795  88.924  40.699  108.255 13.614  -19.33119      42.91596 
1 1 1 -18 -10 6  o 504.609 19.419  312.346   23.613  334.377   33.131  289.600   33.663  518.580 26.551  481.092 29.120  37.48865       39.40690 
1 1 1 -18 -10 7  o 102.271 15.841  13.043    3.7848  7.0125    5.8297  17.436    4.9761  77.580  26.214  118.127 18.018  -40.54725      31.80880 
1 1 1 -18 -10 8  f 280.479 22.037  97.416    14.802  97.416    14.802  0.0000    0.0000  280.479 22.037  ?       ?       0.000000       22.03672 
1 1 1 -18 -10 9  o 467.409 19.369  268.391   21.809  254.260   40.317  274.236   25.931  444.133 37.964  470.872 22.879  -26.73868      44.32500 
1 1 1 -18 -10 10 o 87.531  18.964  9.7493    3.8915  10.327    6.5504  9.4343    4.8377  90.558  27.527  85.899  22.908  4.659576       35.81208 
1 1 1 -18 -10 11 o 321.332 23.240  128.443   17.907  0.0000    0.0000  128.443   17.907  ?       ?       321.332 23.240  0.000000       23.23974 
1 1 1 -18 -10 12 f 171.325 17.210  36.307    7.0221  50.960    11.789  28.249    8.7421  200.978 24.824  148.731 25.248  52.24664       35.40770 
1 1 1 -18 -10 13 o 232.014 14.976  66.038    8.3437  65.940    15.756  66.076    9.8361  226.788 29.474  231.337 17.747  -4.548950      34.40429 
1 1 1 -18 -10 14 o 262.621 14.872  84.601    9.3909  82.190    13.459  86.888    13.110  256.455 21.949  264.212 20.718  -7.757294      30.18229 
1 1 1 -18 -10 15 o 175.816 18.669  38.539    7.8031  33.942    8.8798  54.124    16.349  163.468 23.147  201.850 34.806  -38.38159      41.79997 
1 1 1 -18 -10 16 o 246.039 13.279  74.162    7.8585  90.708    12.570  63.546    10.069  270.019 19.412  226.063 18.613  43.95601       26.89381 
1 1 1 -18 -10 17 o 176.200 13.187  38.162    5.5688  33.284    8.8078  41.410    7.1877  161.401 23.276  182.697 16.473  -21.29544      28.51492 
1 1 1 -18 -10 18 o 121.545 25.718  19.406    7.3109  0.0000    0.0000  19.406    7.3109  ?       ?       121.545 25.718  0.000000       25.71821 
1 1 1 -18 -10 19 o 183.669 13.521  41.594    5.9534  48.410    9.3336  36.919    7.7299  195.898 20.016  171.209 19.022  24.68965       27.61299 
1 1 1 -18 -10 20 o 143.719 18.931  26.196    6.4089  27.654    10.264  25.264    8.2047  142.671 30.710  138.532 25.470  4.139297       39.89813 
1 1 1 -18 -10 21 f 325.996 36.850  148.234   28.494  148.234   28.494  0.0000    0.0000  325.996 36.850  ?       ?       0.000000       36.84997 
1 1 1 -18 -10 22 o 127.593 14.125  20.354    4.2784  30.954    7.8905  15.939    5.0918  154.511 21.754  110.870 19.747  43.64104       29.38005 
1 1 1 -18 -10 23 o 246.291 15.012  75.663    8.8840  76.354    12.422  74.940    12.711  243.487 21.347  240.656 22.125  2.830338       30.74452 
1 1 1 -18 -10 24 o 98.213  25.637  13.199    6.1429  0.0000    0.0000  13.199    6.1429  ?       ?       98.213  25.637  0.000000       25.63727 
1 1 1 -18 -10 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -10 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -9  1  o 351.840 32.279  156.149   27.114  154.721   44.234  157.008   34.316  336.212 56.497  347.975 41.676  -11.76291      70.20562 
1 1 1 -18 -9  2  o 335.588 14.601  137.220   11.802  113.510   23.261  145.439   13.695  299.480 32.703  345.075 16.487  -45.59464      36.62394 
1 1 1 -18 -9  3  o 235.678 12.513  67.602    7.0940  59.934    16.595  69.317    7.8471  216.648 32.748  238.466 13.688  -21.81821      35.49383 
1 1 1 -18 -9  4  o 300.961 25.193  112.489   18.137  0.0000    0.0000  112.489   18.137  ?       ?       300.961 25.193  0.000000       25.19272 
1 1 1 -18 -9  5  o 62.915  20.175  4.7376    3.4696  6.5962    6.7425  4.0681    4.0465  78.472  28.087  61.569  21.788  16.90252       35.54676 
1 1 1 -18 -9  6  o 620.553 26.958  477.772   40.292  516.871   58.370  442.185   55.686  637.010 38.129  587.954 39.459  49.05615       54.87139 
1 1 1 -18 -9  7  o 214.582 63.701  65.772    35.388  65.772    35.388  0.0000    0.0000  214.582 63.701  ?       ?       0.000000       63.70111 
1 1 1 -18 -9  8  o 205.232 13.398  51.403    6.6020  55.883    9.5408  47.286    9.1451  212.960 18.748  195.560 19.635  17.40007       27.14851 
1 1 1 -18 -9  9  o 399.683 22.657  197.325   21.773  215.081   33.789  184.718   28.472  411.427 34.330  382.848 31.071  28.57944       46.30322 
1 1 1 -18 -9  10 o 126.941 18.271  20.105    5.4383  0.0000    0.0000  20.105    5.4383  ?       ?       126.941 18.271  0.000000       18.27062 
1 1 1 -18 -9  11 o 405.635 18.012  201.832   17.595  223.129   33.468  193.698   20.684  418.655 33.389  395.930 21.722  22.72562       39.83335 
1 1 1 -18 -9  12 o 422.702 23.467  221.896   23.854  258.976   37.297  196.230   31.030  449.563 34.631  392.033 33.094  57.53067       47.90094 
1 1 1 -18 -9  13 o 443.666 21.084  243.491   22.519  234.443   30.047  255.085   34.013  430.683 29.068  447.448 31.691  -16.76508      43.00312 
1 1 1 -18 -9  14 o 110.923 26.006  15.991    6.8427  15.991    6.8427  0.0000    0.0000  110.923 26.006  ?       ?       0.000000       26.00647 
1 1 1 -18 -9  15 o 131.442 16.729  21.531    5.1885  20.216    7.5588  22.702    7.1347  124.780 25.939  133.298 23.001  -8.518387      34.66822 
1 1 1 -18 -9  16 o 146.984 15.040  26.729    5.2618  18.485    9.8211  30.048    6.2316  117.730 33.152  155.466 16.873  -37.73550      37.19912 
1 1 1 -18 -9  17 o 412.626 27.898  217.676   27.628  0.0000    0.0000  217.676   27.628  ?       ?       412.626 27.898  0.000000       27.89777 
1 1 1 -18 -9  18 o 89.679  23.252  10.484    5.0756  9.6215    8.2475  11.010    6.4395  89.311  31.145  91.937  27.143  -2.626259      41.31272 
1 1 1 -18 -9  19 o 260.717 25.305  87.197    15.728  90.028    19.357  81.698    26.980  260.984 31.349  234.398 49.246  26.58557       58.37700 
1 1 1 -18 -9  20 f 297.956 35.160  120.691   24.805  120.691   24.805  0.0000    0.0000  297.956 35.160  ?       ?       0.000000       35.15987 
1 1 1 -18 -9  21 o 214.480 16.455  57.419    8.4554  111.447   17.375  40.652    9.6789  293.680 24.735  177.330 23.161  116.3494       33.88595 
1 1 1 -18 -9  22 o 184.902 18.150  43.232    7.9978  33.448    12.783  49.526    10.252  153.141 35.299  195.989 22.049  -42.84886      41.61991 
1 1 1 -18 -9  23 o 251.986 19.749  80.946    11.919  0.0000    0.0000  80.946    11.919  ?       ?       251.986 19.749  0.000000       19.74945 
1 1 1 -18 -9  24 o 140.359 20.314  25.582    6.6837  31.716    10.679  21.633    8.5693  150.628 30.416  124.556 29.035  26.07168       42.04990 
1 1 1 -18 -9  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -9  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -8  1  o 125.948 19.327  19.811    5.6893  28.181    17.637  18.839    6.0106  147.184 45.251  122.377 21.106  24.80680       49.93082 
1 1 1 -18 -8  2  o 401.999 15.400  196.833   14.918  196.655   24.636  196.937   18.746  398.650 25.735  401.051 19.419  -2.400574      32.23942 
1 1 1 -18 -8  3  f 541.460 32.879  367.249   42.777  0.0000    0.0000  367.249   42.777  ?       ?       541.460 32.879  0.000000       32.87853 
1 1 1 -18 -8  4  o 349.393 17.598  149.179   14.796  152.184   19.849  145.421   22.198  351.231 23.544  342.112 27.097  9.118805       35.89671 
1 1 1 -18 -8  5  f 348.470 17.718  148.436   14.857  126.483   27.213  157.758   17.733  315.206 36.431  358.505 20.575  -43.29874      41.83915 
1 1 1 -18 -8  6  o 379.337 23.230  177.411   21.172  177.411   21.172  0.0000    0.0000  379.337 23.230  ?       ?       0.000000       23.23003 
1 1 1 -18 -8  7  o 318.466 18.745  124.300   14.348  137.450   23.025  115.951   18.346  331.557 29.058  305.720 25.077  25.83691       38.38292 
1 1 1 -18 -8  8  o 254.059 13.187  78.599    8.0607  82.691    14.035  76.585    9.8467  258.445 22.725  250.178 16.393  8.267685       28.02041 
1 1 1 -18 -8  9  o 483.783 28.247  291.716   32.848  0.0000    0.0000  291.716   32.848  ?       ?       483.783 28.247  0.000000       28.24676 
1 1 1 -18 -8  10 o 115.501 19.251  16.754    5.1793  8.7077    8.9562  20.797    6.3485  89.736  32.340  128.540 21.196  -38.80418      38.66667 
1 1 1 -18 -8  11 o 189.541 15.436  44.073    7.0023  75.391    35.125  42.776    7.1457  228.161 62.112  186.599 16.017  41.56146       64.14382 
1 1 1 -18 -8  12 o 137.125 23.292  23.838    7.4353  32.739    34.531  23.405    7.6139  163.835 62.631  135.624 24.138  28.21066       67.12176 
1 1 1 -18 -8  13 o 128.579 24.221  21.136    7.2430  21.136    7.2430  0.0000    0.0000  128.579 24.221  ?       ?       0.000000       24.22119 
1 1 1 -18 -8  14 o 374.254 15.217  171.408   13.721  171.010   21.368  171.687   17.898  370.091 24.045  372.744 19.962  -2.652588      31.25120 
1 1 1 -18 -8  15 o 145.676 17.392  26.412    5.9959  28.108    10.130  25.498    7.4389  146.584 29.645  141.695 22.497  4.889755       37.21480 
1 1 1 -18 -8  16 o 78.057  24.441  7.6115    5.1187  0.0000    0.0000  7.6115    5.1187  ?       ?       78.057  24.441  0.000000       24.44084 
1 1 1 -18 -8  17 o 295.733 20.369  109.042   14.454  120.253   23.265  101.995   18.445  303.659 32.227  282.380 27.400  21.27859       42.30069 
1 1 1 -18 -8  18 o 190.219 14.502  44.610    6.6095  36.821    12.762  47.465    7.7265  165.613 33.076  195.653 16.511  -30.04034      36.96865 
1 1 1 -18 -8  19 o 71.365  27.409  4.7907    6.6341  4.7907    6.6341  0.0000    0.0000  71.365  27.409  ?       ?       0.000000       27.40913 
1 1 1 -18 -8  20 f 42.921  17.563  0.8943    2.8924  6.5074    6.7441  -0.3709   3.2019  76.528  27.993  40.553  17.610  35.97422       33.07106 
1 1 1 -18 -8  21 o 344.478 16.638  147.640   13.796  170.323   20.338  128.305   18.777  365.030 23.198  315.338 24.865  49.69183       34.00597 
1 1 1 -18 -8  22 o 57.285  23.519  1.8627    5.2088  0.0000    0.0000  1.8627    5.2088  ?       ?       57.285  23.519  0.000000       23.51851 
1 1 1 -18 -8  23 o 185.996 15.548  43.320    6.9176  41.754    9.8440  44.847    9.7232  178.654 23.384  185.982 22.086  -7.327774      32.16514 
1 1 1 -18 -8  24 o 150.589 15.874  28.610    5.6844  30.827    8.3517  26.697    7.7589  152.746 23.392  141.922 23.464  10.82332       33.13182 
1 1 1 -18 -8  25 o 143.402 69.364  53.214    73.343  53.214    73.343  0.0000    0.0000  143.402 69.364  ?       ?       0.000000       69.36411 
1 1 1 -18 -8  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -7  1  o 126.656 18.146  19.936    5.3904  16.305    15.719  20.420    5.7384  120.218 42.901  128.012 19.156  -7.793938      46.98325 
1 1 1 -18 -7  2  o 204.928 14.990  51.291    7.3647  0.0000    0.0000  51.291    7.3647  ?       ?       204.928 14.990  0.000000       14.98958 
1 1 1 -18 -7  3  o 216.366 12.118  56.926    6.3048  60.812    9.8779  54.255    8.1902  222.594 18.550  210.593 16.234  12.00189       24.65027 
1 1 1 -18 -7  4  o 97.749  13.879  11.826    3.1832  16.245    6.1471  10.207    3.7210  113.115 23.286  90.009  17.755  23.10596       29.28271 
1 1 1 -18 -7  5  o 270.814 24.115  90.729    15.602  90.729    15.602  0.0000    0.0000  270.814 24.115  ?       ?       0.000000       24.11487 
1 1 1 -18 -7  6  o 518.857 21.410  330.050   26.761  337.667   38.719  323.084   37.029  520.503 30.952  509.466 30.241  11.03671       43.27322 
1 1 1 -18 -7  7  o 427.996 18.181  223.819   18.744  234.341   29.094  216.353   24.507  434.471 27.884  418.786 24.344  15.68524       37.01582 
1 1 1 -18 -7  8  o 332.988 20.419  136.174   16.336  0.0000    0.0000  136.174   16.336  ?       ?       332.988 20.419  0.000000       20.41882 
1 1 1 -18 -7  9  o 309.740 16.628  117.249   12.388  119.768   23.243  116.249   14.642  308.205 31.688  307.622 19.820  0.5830994      37.37569 
1 1 1 -18 -7  10 o 203.818 14.532  50.784    7.1040  54.418    11.471  48.524    9.0480  209.089 23.109  198.282 19.139  10.80701       30.00524 
1 1 1 -18 -7  11 o 133.640 18.933  22.274    5.9376  14.051    12.663  24.592    6.7225  109.847 38.571  140.191 20.465  -30.34418      43.66378 
1 1 1 -18 -7  12 o 101.846 35.674  12.032    10.828  12.032    10.828  0.0000    0.0000  101.846 35.674  ?       ?       0.000000       35.67366 
1 1 1 -18 -7  13 o 225.607 14.888  62.324    8.0636  68.885    13.023  58.244    10.269  234.932 23.265  216.863 19.833  18.06863       30.57196 
1 1 1 -18 -7  14 o 197.490 13.640  47.740    6.4633  44.467    11.530  49.240    7.8049  187.096 26.247  199.999 16.306  -12.90233      30.89962 
1 1 1 -18 -7  15 o 294.396 24.974  108.937   17.583  0.0000    0.0000  108.937   17.583  ?       ?       294.396 24.974  0.000000       24.97392 
1 1 1 -18 -7  16 o 111.644 19.098  15.785    4.9628  10.365    11.510  17.022    5.5002  97.766  36.426  115.686 20.441  -17.91946      41.76897 
1 1 1 -18 -7  17 o 247.542 16.588  75.647    9.8564  83.915    14.367  68.296    13.547  258.075 23.310  232.095 24.549  25.98041       33.85267 
1 1 1 -18 -7  18 o 89.821  32.857  9.0788    9.2916  9.0788    9.2916  0.0000    0.0000  89.821  32.857  ?       ?       0.000000       32.85678 
1 1 1 -18 -7  19 f 104.762 28.194  14.587    7.2868  12.178    9.3602  18.293    11.609  98.014  33.215  116.336 36.860  -18.32162      49.61737 
1 1 1 -18 -7  20 o 93.076  18.554  11.133    4.0228  22.600    10.061  8.9503    4.3889  128.490 32.434  82.854  21.691  45.63567       39.01914 
1 1 1 -18 -7  21 o 294.535 21.609  110.174   15.259  0.0000    0.0000  110.174   15.259  ?       ?       294.535 21.609  0.000000       21.60908 
1 1 1 -18 -7  22 o 543.385 21.696  376.054   28.405  383.905   44.995  370.852   36.627  526.441 35.612  529.279 28.772  -2.837524      45.78232 
1 1 1 -18 -7  23 o 73.487  24.404  6.8260    5.0550  1.3648    10.294  8.5615    5.8029  73.414  31.727  81.001  26.102  -7.586983      41.08423 
1 1 1 -18 -7  24 o 63.170  22.354  4.6747    4.2597  -1.0155   9.9222  5.9603    4.7164  67.963  30.197  69.298  23.577  -1.334969      38.31102 
1 1 1 -18 -7  25 o 116.961 35.522  20.382    10.911  20.382    10.911  0.0000    0.0000  116.961 35.522  ?       ?       0.000000       35.52180 
1 1 1 -18 -7  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -6  1  o 270.418 14.871  89.059    9.6713  0.0000    0.0000  89.059    9.6713  ?       ?       270.418 14.871  0.000000       14.87110 
1 1 1 -18 -6  2  o 284.993 14.192  98.808    9.7338  91.598    12.205  111.409   16.135  273.599 18.588  301.008 22.362  -27.40924      29.07882 
1 1 1 -18 -6  3  o 169.868 11.109  35.094    4.5307  34.952    7.5668  35.173    5.6568  168.327 18.949  169.700 13.930  -1.372452      23.51799 
1 1 1 -18 -6  4  o 619.820 33.576  479.086   50.055  479.086   50.055  0.0000    0.0000  619.820 33.576  ?       ?       0.000000       33.57607 
1 1 1 -18 -6  5  o 49.821  20.172  1.2830    3.7681  6.1952    6.6687  -1.0210   4.5671  77.236  27.896  47.600  20.843  29.63674       34.82328 
1 1 1 -18 -6  6  o 497.305 17.065  301.352   20.459  313.709   29.841  290.393   28.103  504.910 24.554  485.938 24.029  18.97208       34.35556 
1 1 1 -18 -6  7  o 309.397 20.603  117.503   15.302  117.821   26.693  117.348   18.675  304.312 37.099  307.891 25.349  -3.578735      44.93214 
1 1 1 -18 -6  8  o 166.813 14.774  34.077    5.8884  60.036    20.184  31.663    6.1562  214.562 40.448  160.524 16.102  54.03830       43.53506 
1 1 1 -18 -6  9  o 414.134 22.538  211.085   22.449  212.886   33.714  209.651   30.090  410.791 34.308  409.407 30.666  1.383575       46.01572 
1 1 1 -18 -6  10 o 408.176 15.580  203.117   15.325  205.665   23.336  201.186   20.322  408.078 23.789  404.649 20.872  3.429260       31.64799 
1 1 1 -18 -6  11 o 436.728 34.774  241.970   36.362  241.970   36.362  0.0000    0.0000  436.728 34.774  ?       ?       0.000000       34.77428 
1 1 1 -18 -6  12 o 313.376 14.431  119.789   10.889  125.973   16.290  114.796   14.640  319.476 21.242  305.307 19.972  14.16919       29.15633 
1 1 1 -18 -6  13 o 312.728 15.739  119.638   11.845  117.140   17.728  121.652   15.919  306.718 24.135  313.704 21.143  -6.986115      32.08627 
1 1 1 -18 -6  14 o 55.690  22.569  1.7049    4.7218  0.0000    0.0000  1.7049    4.7218  ?       ?       55.690  22.569  0.000000       22.56894 
1 1 1 -18 -6  15 o 57.998  23.232  2.1621    4.9403  10.538    10.827  -0.0401   5.5519  97.376  35.492  54.812  23.489  42.56450       42.56058 
1 1 1 -18 -6  16 o 73.825  22.536  6.8250    4.3844  17.657    9.2345  3.6726    4.9818  115.555 32.004  62.965  23.856  52.58979       39.91708 
1 1 1 -18 -6  17 o 171.735 18.836  36.833    7.6814  37.957    11.126  35.809    10.618  171.137 27.889  166.318 27.396  4.819122       39.09420 
1 1 1 -18 -6  18 o 60.775  26.119  0.0755    6.9018  -8.5223   9.2298  10.981    10.395  56.707  26.612  96.699  34.842  -39.99243      43.84243 
1 1 1 -18 -6  19 f 61.022  21.744  4.0945    4.0367  18.405    9.5704  0.9976    4.4520  116.685 32.680  51.853  21.558  64.83268       39.15002 
1 1 1 -18 -6  20 o 70.702  24.287  5.9355    5.0073  18.564    12.308  3.4311    5.4814  116.619 38.049  63.433  24.763  53.18555       45.39761 
1 1 1 -18 -6  21 o 91.882  21.993  11.085    4.8136  42.011    39.756  10.625    4.8492  158.091 64.947  89.873  22.424  68.21805       68.70937 
1 1 1 -18 -6  22 o 334.811 19.003  141.247   15.297  168.160   29.204  131.070   17.958  348.538 35.188  318.993 23.483  29.54477       42.30388 
1 1 1 -18 -6  23 o 54.903  21.883  2.2865    4.3613  -2.8870   11.709  3.1198    4.6994  71.109  32.103  59.003  22.958  12.10672       39.46764 
1 1 1 -18 -6  24 o 190.247 39.469  54.061    17.533  54.061    17.533  0.0000    0.0000  190.247 39.469  ?       ?       0.000000       39.46897 
1 1 1 -18 -6  25 o 148.679 16.170  28.039    5.7107  40.289    14.845  25.911    6.1868  162.748 38.405  141.820 18.511  20.92860       42.63301 
1 1 1 -18 -6  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -5  1  o 204.276 11.035  50.669    5.4221  57.671    6.9007  39.373    8.7654  217.713 13.191  178.497 20.725  39.21678       24.56696 
1 1 1 -18 -5  2  o 476.080 20.207  276.831   23.172  306.702   30.209  234.132   36.118  499.585 25.127  432.694 34.870  66.89148       42.97985 
1 1 1 -18 -5  3  o 313.947 15.904  120.024   12.015  136.275   17.099  104.176   16.886  333.455 21.352  290.685 24.283  42.76981       32.33576 
1 1 1 -18 -5  4  o 464.069 25.023  264.793   27.932  271.568   40.994  258.922   38.160  465.136 36.806  454.944 35.013  10.19208       50.79900 
1 1 1 -18 -5  5  o 673.584 22.725  555.607   36.903  558.836   52.745  552.511   51.650  670.475 32.684  666.962 32.171  3.513000       45.86077 
1 1 1 -18 -5  6  o 295.283 14.921  106.144   10.602  117.074   14.140  92.109    16.024  309.361 19.025  272.982 24.577  36.37924       31.07973 
1 1 1 -18 -5  7  o 170.531 14.034  35.533    5.7268  0.0000    0.0000  35.533    5.7268  ?       ?       170.531 14.034  0.000000       14.03418 
1 1 1 -18 -5  8  o 113.470 16.066  15.965    4.2782  13.006    8.1999  17.071    5.0148  101.852 30.764  116.971 18.362  -15.11840      35.82753 
1 1 1 -18 -5  9  o 539.636 23.497  358.300   30.539  376.116   40.478  334.760   46.529  549.314 30.644  513.946 37.763  35.36798       48.63248 
1 1 1 -18 -5  10 o 447.040 28.162  248.622   30.240  248.622   30.240  0.0000    0.0000  447.040 28.162  ?       ?       0.000000       28.16227 
1 1 1 -18 -5  11 o 320.031 16.655  125.207   12.824  106.731   20.149  137.787   16.626  291.620 29.003  334.652 20.680  -43.03192      35.62083 
1 1 1 -18 -5  12 o 336.917 16.236  138.754   13.168  114.398   18.036  166.557   19.270  303.245 24.853  367.420 21.822  -64.17502      33.07366 
1 1 1 -18 -5  13 o 150.208 21.169  28.271    7.4642  0.0000    0.0000  28.271    7.4642  ?       ?       150.208 21.169  0.000000       21.16923 
1 1 1 -18 -5  14 o 558.703 21.847  385.906   29.411  355.475   47.389  404.969   37.509  524.135 37.702  568.543 27.407  -44.40808      46.61150 
1 1 1 -18 -5  15 o 296.539 19.582  108.753   13.941  129.793   22.451  95.550    17.785  319.462 29.441  274.828 27.159  44.63336       40.05472 
1 1 1 -18 -5  16 o 381.778 18.263  179.806   16.784  178.554   22.457  181.391   25.263  377.053 24.808  378.149 27.867  -1.095276      37.30996 
1 1 1 -18 -5  17 o 256.442 23.926  82.962    14.642  82.962    14.642  0.0000    0.0000  256.442 23.926  ?       ?       0.000000       23.92588 
1 1 1 -18 -5  18 o 77.933  21.001  7.8192    4.0400  5.8446    9.5635  8.2481    4.4572  82.573  32.566  80.031  22.261  2.542122       39.44769 
1 1 1 -18 -5  19 o 162.766 14.236  32.730    5.5378  15.629    13.374  36.269    6.0839  111.095 39.580  171.229 14.864  -60.13331      42.27924 
1 1 1 -18 -5  20 o 278.669 34.360  104.607   22.627  0.0000    0.0000  104.607   22.627  ?       ?       278.669 34.360  0.000000       34.35951 
1 1 1 -18 -5  21 o 84.129  31.609  7.7995    8.7049  5.3312    11.667  10.899    13.075  85.322  35.131  98.943  38.351  -13.62123      52.00989 
1 1 1 -18 -5  22 f 196.375 15.423  48.076    7.2535  53.706    16.090  46.640    8.1260  195.594 35.375  192.450 17.687  3.144836       39.55069 
1 1 1 -18 -5  23 o 114.104 39.380  18.652    13.170  18.652    13.170  0.0000    0.0000  114.104 39.380  ?       ?       0.000000       39.37961 
1 1 1 -18 -5  24 o 254.247 16.230  81.143    9.9103  97.395    20.424  76.138    11.334  264.159 32.724  244.274 19.378  19.88507       38.03083 
1 1 1 -18 -5  25 o 86.509  25.226  10.187    5.5914  8.6353    12.442  10.580    6.2591  90.063  36.585  87.966  26.941  2.097572       45.43456 
1 1 1 -18 -5  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 -4  1  o 683.029 27.755  574.098   45.673  632.115   59.178  488.629   71.827  713.122 34.475  617.997 48.531  95.12469       59.52991 
1 1 1 -18 -4  2  o 371.361 16.117  167.783   14.415  171.215   21.322  164.895   19.563  373.450 23.773  366.862 22.192  6.587616       32.52119 
1 1 1 -18 -4  3  o 546.901 40.537  376.729   53.143  376.729   53.143  0.0000    0.0000  546.901 40.537  ?       ?       0.000000       40.53745 
1 1 1 -18 -4  4  o 400.349 15.673  194.906   15.120  204.543   24.257  188.783   19.335  407.946 24.746  392.987 20.450  14.95889       32.10210 
1 1 1 -18 -4  5  o 758.067 29.322  709.357   53.563  694.908   76.100  723.543   75.404  741.208 42.708  757.408 41.394  -16.19995      59.47623 
1 1 1 -18 -4  6  o 332.282 27.390  136.704   21.777  0.0000    0.0000  136.704   21.777  ?       ?       332.282 27.390  0.000000       27.38986 
1 1 1 -18 -4  7  o 107.698 15.577  14.379    3.9327  5.9556    8.0168  17.048    4.5131  80.370  30.304  117.309 16.381  -36.93929      34.44830 
1 1 1 -18 -4  8  o 183.290 14.944  41.078    6.5556  39.708    9.1646  42.514    9.3812  178.922 21.656  185.283 21.363  -6.360504      30.41995 
1 1 1 -18 -4  9  o 284.669 23.387  100.096   15.932  100.096   15.932  0.0000    0.0000  284.669 23.387  ?       ?       0.000000       23.38748 
1 1 1 -18 -4  10 o 232.364 14.581  65.886    8.1387  53.939    11.882  76.445    11.170  208.094 24.096  249.543 18.677  -41.44901      30.48705 
1 1 1 -18 -4  11 o 220.322 13.273  59.173    7.0273  31.836    11.919  73.741    8.7006  156.798 32.551  245.782 14.730  -88.98361      35.72927 
1 1 1 -18 -4  12 o 557.260 32.316  391.116   43.290  0.0000    0.0000  391.116   43.290  ?       ?       557.260 32.316  0.000000       32.31558 
1 1 1 -18 -4  13 o 256.551 14.556  80.416    8.9786  77.775    13.390  82.573    12.102  250.242 22.400  258.759 19.517  -8.516983      29.71014 
1 1 1 -18 -4  14 o 315.008 14.660  121.248   11.118  115.896   19.887  123.682   13.410  303.414 27.446  317.329 17.572  -13.91602      32.58931 
1 1 1 -18 -4  15 o 147.633 18.706  27.196    6.5178  22.885    11.702  29.135    7.8476  131.075 35.921  151.975 22.030  -20.90063      42.13837 
1 1 1 -18 -4  16 o 86.998  31.320  8.4603    8.3978  8.4603    8.3978  0.0000    0.0000  86.998  31.320  ?       ?       0.000000       31.32019 
1 1 1 -18 -4  17 o 535.362 15.506  351.639   20.020  324.151   25.135  399.334   33.109  510.978 20.416  563.955 24.375  -52.97675      31.79584 
1 1 1 -18 -4  18 o 48.272  20.990  -0.5521   4.5622  15.099    9.8301  -4.8486   5.1505  107.334 33.906  42.730  19.997  64.60341       39.36417 
1 1 1 -18 -4  19 o 62.892  23.892  3.7278    5.0053  0.0000    0.0000  3.7278    5.0053  ?       ?       62.892  23.892  0.000000       23.89244 
1 1 1 -18 -4  20 o 171.654 15.179  36.563    6.2256  35.825    13.163  36.776    7.0659  161.281 34.826  171.468 17.306  -10.18660      38.88897 
1 1 1 -18 -4  21 o 151.368 19.078  29.070    6.8173  38.123    12.762  25.456    8.0643  166.669 32.886  139.174 24.916  27.49567       41.25848 
1 1 1 -18 -4  22 o 110.148 32.488  16.876    9.2291  16.876    9.2291  0.0000    0.0000  110.148 32.488  ?       ?       0.000000       32.48849 
1 1 1 -18 -4  23 o 180.747 13.649  40.569    5.9119  34.506    11.157  42.936    6.9709  158.307 30.296  185.134 15.746  -26.82782      34.14325 
1 1 1 -18 -4  24 o 301.670 16.126  114.110   11.702  111.690   18.067  115.859   15.359  289.929 26.091  299.828 21.358  -9.898773      33.71762 
1 1 1 -18 -4  25 o 297.297 18.612  112.694   13.291  0.0000    0.0000  112.694   13.291  ?       ?       297.297 18.612  0.000000       18.61151 
1 1 1 -18 -3  1  o 351.688 15.582  150.388   13.197  181.647   24.550  137.684   15.650  384.053 26.643  335.798 19.387  48.25473       32.94977 
1 1 1 -18 -3  2  o 427.361 26.755  224.778   27.466  224.778   27.466  0.0000    0.0000  427.361 26.755  ?       ?       0.000000       26.75492 
1 1 1 -18 -3  3  o 384.657 13.888  179.608   12.876  190.555   18.677  169.693   17.775  395.137 19.640  372.787 19.821  22.34995       27.90314 
1 1 1 -18 -3  4  o 163.624 13.088  32.649    5.1269  36.777    7.9476  29.708    6.7096  172.748 19.391  155.243 18.250  17.50583       26.62852 
1 1 1 -18 -3  5  o 790.504 56.552  814.805   107.215 0.0000    0.0000  814.805   107.215 ?       ?       790.504 56.552  0.000000       56.55231 
1 1 1 -18 -3  6  o 414.186 17.257  208.967   17.218  219.973   25.327  199.508   23.479  422.936 24.915  402.913 24.249  20.02353       34.76719 
1 1 1 -18 -3  7  o 512.117 20.392  320.527   25.162  324.763   35.955  316.462   35.225  512.217 29.196  505.704 28.973  6.513458       41.13211 
1 1 1 -18 -3  8  o 466.326 25.248  267.926   28.319  267.926   28.319  0.0000    0.0000  466.326 25.248  ?       ?       0.000000       25.24814 
1 1 1 -18 -3  9  o 175.430 18.965  37.974    7.9045  45.828    10.775  28.823    11.631  191.831 23.774  149.313 33.133  42.51746       40.77981 
1 1 1 -18 -3  10 o 124.358 18.881  19.297    5.4908  15.668    8.0236  22.492    7.5302  110.447 29.524  133.262 24.301  -22.81487      38.23836 
1 1 1 -18 -3  11 o 153.730 15.236  29.036    5.5805  20.560    12.958  30.966    6.1833  126.582 38.763  158.596 16.385  -32.01427      42.08345 
1 1 1 -18 -3  12 o 159.650 17.285  31.469    6.5562  25.209    17.768  32.456    7.0539  140.009 45.718  161.933 18.367  -21.92448      49.26972 
1 1 1 -18 -3  13 o 233.098 14.294  66.397    8.0054  73.520    12.211  61.027    10.602  243.686 20.959  222.126 19.983  21.56015       28.95836 
1 1 1 -18 -3  14 o 227.650 13.358  63.296    7.3094  56.912    13.847  65.763    8.6062  211.719 27.758  231.602 15.481  -19.88300      31.78276 
1 1 1 -18 -3  15 o 353.176 27.765  157.551   23.483  157.551   23.483  0.0000    0.0000  353.176 27.765  ?       ?       0.000000       27.76458 
1 1 1 -18 -3  16 o 142.335 15.657  25.095    5.2913  34.532    9.5385  20.900    6.3596  164.546 24.779  128.306 21.275  36.24028       32.65968 
1 1 1 -18 -3  17 o 380.902 14.757  177.867   13.545  193.799   20.886  166.303   17.794  393.954 22.048  365.829 20.226  28.12546       29.92019 
1 1 1 -18 -3  18 o 354.506 22.277  157.665   18.969  0.0000    0.0000  157.665   18.969  ?       ?       354.506 22.277  0.000000       22.27670 
1 1 1 -18 -3  19 o 163.541 17.778  33.464    6.9065  57.437    12.575  23.108    8.2647  211.570 25.107  132.521 26.755  79.04907       36.69092 
1 1 1 -18 -3  20 o 265.600 15.524  87.286    9.9108  93.679    18.079  84.540    11.850  267.814 28.394  259.793 19.025  8.021057       34.17881 
1 1 1 -18 -3  21 o 273.632 23.284  95.974    15.236  95.974    15.236  0.0000    0.0000  273.632 23.284  ?       ?       0.000000       23.28384 
1 1 1 -18 -3  22 o 74.933  23.608  7.2186    4.7686  6.7164    8.8424  7.4246    5.6625  81.061  31.506  76.889  25.835  4.172523       40.74397 
1 1 1 -18 -3  23 o 186.775 15.147  43.590    6.7717  50.130    11.865  40.430    8.2466  194.424 25.924  177.863 19.525  16.56108       32.45456 
1 1 1 -18 -3  24 o 154.401 17.264  30.315    6.3253  0.0000    0.0000  30.315    6.3253  ?       ?       154.401 17.264  0.000000       17.26408 
1 1 1 -18 -3  25 o 152.622 17.902  29.827    6.4710  28.377    13.303  30.276    7.4063  135.800 38.701  152.384 20.664  -16.58392      43.87214 
1 1 1 -18 -2  1  o 221.117 15.889  59.635    8.4253  59.635    8.4253  0.0000    0.0000  221.117 15.889  ?       ?       0.000000       15.88862 
1 1 1 -18 -2  2  o 394.429 15.515  189.047   14.745  192.540   22.841  186.551   19.308  396.258 23.988  390.841 20.535  5.416840       31.57651 
1 1 1 -18 -2  3  o 821.363 35.996  838.726   71.205  798.828   92.126  897.929   112.221 792.346 48.391  832.950 56.133  -40.60443      74.11173 
1 1 1 -18 -2  4  o 429.637 30.434  228.487   31.364  0.0000    0.0000  228.487   31.364  ?       ?       429.637 30.434  0.000000       30.43448 
1 1 1 -18 -2  5  o 412.138 18.957  207.175   18.812  220.557   30.922  199.311   23.703  421.864 30.568  402.834 24.488  19.03049       39.16737 
1 1 1 -18 -2  6  o 97.076  18.479  11.844    4.1726  11.585    7.5888  11.957    4.9955  96.774  29.670  97.080  21.844  -0.3051147     36.84364 
1 1 1 -18 -2  7  o 196.183 15.995  47.070    7.5099  48.968    9.1248  43.085    13.221  199.572 19.174  184.380 30.787  15.19124       36.26934 
1 1 1 -18 -2  8  o 275.123 19.568  92.791    12.912  96.872    15.291  82.648    24.105  280.389 22.786  253.117 40.836  27.27203       46.76274 
1 1 1 -18 -2  9  o 731.963 30.947  666.383   54.563  627.922   77.483  704.218   76.849  697.966 46.243  742.394 43.062  -44.42761      63.18816 
1 1 1 -18 -2  10 o 332.874 19.186  135.787   15.354  108.556   18.790  190.502   26.634  295.381 26.634  391.216 28.393  -95.83484      38.92998 
1 1 1 -18 -2  11 o 62.325  24.290  3.0112    5.2670  0.0000    0.0000  3.0112    5.2670  ?       ?       62.325  24.290  0.000000       24.29004 
1 1 1 -18 -2  12 o 239.784 14.369  70.202    8.2801  72.449    13.839  68.948    10.334  241.188 24.088  236.813 18.215  4.375473       30.19949 
1 1 1 -18 -2  13 o 185.301 14.556  42.073    6.4594  48.380    10.215  37.871    8.3378  197.074 21.837  174.522 20.159  22.55159       29.71913 
1 1 1 -18 -2  14 o 293.446 24.599  107.626   17.267  107.626   17.267  0.0000    0.0000  293.446 24.599  ?       ?       0.000000       24.59886 
1 1 1 -18 -2  15 o 43.736  18.358  0.3965    3.2743  -3.9685   8.8062  1.0967    3.5271  61.702  27.850  47.613  19.428  14.08905       33.95658 
1 1 1 -18 -2  16 o 270.616 14.693  89.794    9.5636  96.447    14.427  84.580    12.773  278.018 21.665  260.721 20.457  17.29703       29.79725 
1 1 1 -18 -2  17 o 72.467  25.616  5.9074    5.5920  0.0000    0.0000  5.9074    5.5920  ?       ?       72.467  25.616  0.000000       25.61565 
1 1 1 -18 -2  18 o 166.496 14.587  34.230    5.8042  30.005    11.897  35.549    6.6491  148.961 33.854  169.183 16.488  -20.22235      37.65535 
1 1 1 -18 -2  19 o 224.188 14.694  61.994    7.9090  69.862    14.884  58.898    9.3363  232.434 27.027  217.353 17.952  15.08029       32.44593 
1 1 1 -18 -2  20 o 162.984 18.436  33.451    7.1271  39.230    10.378  28.292    9.8049  173.610 25.521  145.455 28.940  28.15440       38.58558 
1 1 1 -18 -2  21 o 135.218 22.624  23.775    7.1250  25.595    9.3104  21.203    11.069  137.563 28.952  122.667 35.411  14.89613       45.73985 
1 1 1 -18 -2  22 o 43.063  18.940  -0.7494   3.8087  -5.9520   8.4421  0.5801    4.2677  55.915  25.978  49.281  20.837  6.634045       33.30227 
1 1 1 -18 -2  23 o 346.313 23.956  155.995   19.906  0.0000    0.0000  155.995   19.906  ?       ?       346.313 23.956  0.000000       23.95588 
1 1 1 -18 -2  24 o 134.909 19.494  23.560    6.1654  35.976    12.878  19.869    7.0226  157.236 34.842  121.239 24.829  35.99756       42.78324 
1 1 1 -18 -2  25 o 48.683  20.822  0.3568    4.3471  14.245    11.326  -2.0429   4.7077  100.978 36.370  44.787  20.275  56.19134       41.63945 
1 1 1 -18 -1  1  o 188.221 14.358  43.193    6.4753  39.868    8.6857  47.352    9.7156  179.851 20.361  196.111 20.839  -16.26033      29.13521 
1 1 1 -18 -1  2  o 329.824 15.063  132.207   11.963  132.156   14.595  132.312   20.882  329.209 18.437  327.630 26.630  1.578735       32.38942 
1 1 1 -18 -1  3  o 643.193 36.646  515.188   56.670  0.0000    0.0000  515.188   56.670  ?       ?       643.193 36.646  0.000000       36.64620 
1 1 1 -18 -1  4  o 256.003 13.180  79.622    8.1184  74.060    11.788  84.640    11.197  245.818 20.037  263.306 17.718  -17.48799      26.74657 
1 1 1 -18 -1  5  o 221.122 14.514  59.559    7.7052  60.127    12.431  59.204    9.8190  220.541 23.719  219.811 18.680  0.7305450      30.19170 
1 1 1 -18 -1  6  o 210.983 13.562  54.192    6.8714  51.198    8.3933  60.278    11.965  204.514 17.157  220.957 22.756  -16.44254      28.49899 
1 1 1 -18 -1  7  o 151.937 23.572  28.901    8.3665  28.901    8.3665  0.0000    0.0000  151.937 23.572  ?       ?       0.000000       23.57208 
1 1 1 -18 -1  8  o 521.382 23.950  334.047   30.066  302.030   48.772  353.671   38.184  486.919 41.896  533.985 29.737  -47.06540      51.37642 
1 1 1 -18 -1  9  o 275.979 15.018  92.832    9.9685  79.726    14.323  105.146   13.883  253.823 23.645  292.776 19.757  -38.95311      30.81238 
1 1 1 -18 -1  10 o 259.753 24.628  83.759    15.260  0.0000    0.0000  83.759    15.260  ?       ?       259.753 24.628  0.000000       24.62778 
1 1 1 -18 -1  11 o 256.351 12.700  79.975    7.8355  81.971    12.158  78.556    10.247  258.102 19.660  253.283 16.854  4.819458       25.89531 
1 1 1 -18 -1  12 o 239.775 14.292  70.196    8.2356  80.754    13.555  64.018    10.369  255.287 22.215  227.927 19.016  27.36057       29.24214 
1 1 1 -18 -1  13 f 197.867 22.895  48.931    10.735  48.931    10.735  0.0000    0.0000  197.867 22.895  ?       ?       0.000000       22.89502 
1 1 1 -18 -1  14 o 79.359  21.843  8.0233    4.3166  14.275    9.1155  6.2163    4.9009  105.656 32.541  72.375  24.029  33.28122       40.45086 
1 1 1 -18 -1  15 o 202.244 14.153  50.153    6.8668  46.788    12.266  51.689    8.2871  191.308 27.333  204.661 16.923  -13.35246      32.14817 
1 1 1 -18 -1  16 o 122.471 19.995  18.987    5.7083  0.0000    0.0000  18.987    5.7083  ?       ?       122.471 19.995  0.000000       19.99548 
1 1 1 -18 -1  17 o 106.848 20.392  14.600    5.0683  20.959    8.6059  11.224    6.2713  125.986 28.908  92.992  26.595  32.99388       39.28117 
1 1 1 -18 -1  18 o 215.371 17.890  57.696    9.2184  50.516    15.150  61.917    11.616  194.476 33.474  221.530 22.011  -27.05392      40.06226 
1 1 1 -18 -1  19 f 77.480  24.451  7.5828    5.1134  6.5393    9.8878  7.9638    5.9742  84.398  33.166  80.128  26.527  4.269432       42.47017 
1 1 1 -18 -1  20 f 320.447 17.417  127.877   13.424  125.691   17.185  131.298   21.499  314.287 22.804  316.867 28.405  -2.580444      36.42631 
1 1 1 -18 -1  21 o 118.787 18.616  18.041    5.1634  10.241    8.8476  22.070    6.3585  90.634  32.203  130.796 20.834  -40.16158      38.35499 
1 1 1 -18 -1  22 o 118.565 20.572  18.252    5.6752  30.955    12.573  15.002    6.3600  146.824 35.797  105.607 25.281  41.21665       43.82437 
1 1 1 -18 -1  23 o 145.539 16.643  26.802    5.7427  27.052    26.080  26.789    5.8872  131.329 53.107  145.319 17.108  -13.99007      55.79460 
1 1 1 -18 -1  24 o 179.475 14.073  40.218    6.0489  49.329    13.134  37.765    6.8146  188.978 29.771  172.799 16.537  16.17860       34.05547 
1 1 1 -18 0   1  o 614.733 24.055  462.206   35.631  482.109   43.384  420.957   62.457  626.099 28.778  577.141 45.185  48.95837       53.57129 
1 1 1 -18 0   2  o 857.905 49.007  935.004   101.081 0.0000    0.0000  935.004   101.081 ?       ?       857.905 49.007  0.000000       49.00726 
1 1 1 -18 0   3  o 456.996 21.345  255.072   23.485  286.319   38.122  235.959   29.814  480.432 33.069  437.534 28.378  42.89807       43.57578 
1 1 1 -18 0   4  o 248.413 16.876  75.295    10.061  80.082    14.605  70.972    13.879  254.873 24.018  239.743 24.315  15.13022       34.17743 
1 1 1 -18 0   5  o 86.478  20.629  9.4785    4.2463  -1.4125   6.3175  18.454    5.7351  55.928  24.502  121.483 20.268  -65.55530      31.79812 
1 1 1 -18 0   6  o 127.368 24.761  20.530    7.3396  20.530    7.3396  0.0000    0.0000  127.368 24.761  ?       ?       0.000000       24.76113 
1 1 1 -18 0   7  o 153.823 15.743  29.041    5.7641  27.951    7.8737  30.301    8.4611  149.585 22.499  155.714 23.216  -6.129013      32.32899 
1 1 1 -18 0   8  o 151.915 16.876  28.419    6.0849  21.400    9.7017  32.970    7.8127  128.862 31.463  163.113 20.276  -34.25114      37.43000 
1 1 1 -18 0   9  o 272.299 26.754  92.282    17.361  0.0000    0.0000  92.282    17.361  ?       ?       272.299 26.754  0.000000       26.75433 
1 1 1 -18 0   10 o 264.427 16.078  85.436    10.215  84.502    13.999  86.501    14.940  261.497 22.389  264.238 23.670  -2.741058      32.58158 
1 1 1 -18 0   11 o 599.981 21.412  442.304   30.966  431.471   44.175  452.771   43.420  586.765 31.297  602.024 29.969  -15.25830      43.33154 
1 1 1 -18 0   12 o 431.701 28.768  233.357   29.812  233.357   29.812  0.0000    0.0000  431.701 28.768  ?       ?       0.000000       28.76833 
1 1 1 -18 0   13 o 174.742 19.670  37.944    8.1542  40.519    10.612  34.232    12.742  179.069 25.246  161.637 33.744  17.43227       42.14291 
1 1 1 -18 0   14 o 196.574 15.614  47.504    7.3490  57.700    12.975  42.688    8.9172  213.738 25.657  185.103 20.286  28.63437       32.70807 
1 1 1 -18 0   15 f 270.958 24.342  92.245    15.754  0.0000    0.0000  92.245    15.754  ?       ?       270.958 24.342  0.000000       24.34249 
1 1 1 -18 0   16 o 107.962 20.468  14.877    5.1398  -3.9664   15.222  17.302    5.4605  82.828  37.062  116.735 20.101  -33.90676      42.16173 
1 1 1 -18 0   17 f 244.476 12.875  73.166    7.5723  77.738    12.021  70.159    9.7496  249.573 20.122  238.131 17.072  11.44238       26.38844 
1 1 1 -18 0   18 o 293.959 17.550  107.146   12.398  107.588   17.743  106.725   17.332  290.330 25.574  289.473 25.047  0.8570862      35.79663 
1 1 1 -18 0   19 o 173.537 24.725  38.912    10.066  38.912    10.066  0.0000    0.0000  173.537 24.725  ?       ?       0.000000       24.72482 
1 1 1 -18 0   20 o 155.572 15.658  30.199    5.8010  36.852    9.5377  26.293    7.3082  168.554 24.125  142.845 21.888  25.70888       32.57476 
1 1 1 -18 0   21 o 338.713 14.359  141.894   11.716  146.361   17.908  138.552   15.490  338.604 22.026  331.406 19.446  7.198151       29.38203 
1 1 1 -18 0   22 o 285.723 17.356  102.476   11.916  0.0000    0.0000  102.476   11.916  ?       ?       285.723 17.356  0.000000       17.35575 
1 1 1 -18 0   23 o 195.029 16.967  48.035    7.9096  55.732    15.388  45.271    9.2210  198.847 33.226  187.290 20.740  11.55702       39.16822 
1 1 1 -18 0   24 o 56.281  23.283  1.7451    5.1569  9.1821    13.403  0.4528    5.5870  93.075  37.911  54.752  23.515  38.32272       44.61175 
1 1 1 -18 1   1  o 115.051 21.777  16.651    5.8273  0.0000    0.0000  16.651    5.8273  ?       ?       115.051 21.777  0.000000       21.77691 
1 1 1 -18 1   2  o 379.208 19.778  175.450   18.044  134.965   37.066  188.024   20.656  323.346 49.017  392.131 21.907  -68.78522      53.68953 
1 1 1 -18 1   3  o 508.406 26.187  317.376   32.033  319.923   45.552  314.884   45.056  505.984 37.558  502.015 37.445  3.969025       53.03515 
1 1 1 -18 1   4  o 283.042 14.063  97.367    9.5794  98.974    13.743  95.849    13.359  284.367 20.149  279.867 19.902  4.500183       28.32113 
1 1 1 -18 1   5  o 182.792 17.585  40.992    7.6647  40.992    7.6647  0.0000    0.0000  182.792 17.585  ?       ?       0.000000       17.58508 
1 1 1 -18 1   6  o 216.859 12.681  57.188    6.6104  62.387    9.4263  52.157    9.2725  225.829 17.424  206.119 18.842  19.71069       25.66349 
1 1 1 -18 1   7  o 569.352 26.217  399.306   35.939  274.593   50.466  527.636   51.193  462.231 45.826  651.135 32.670  -188.9036      56.27916 
1 1 1 -18 1   8  o 153.867 21.918  29.531    7.9121  0.0000    0.0000  29.531    7.9121  ?       ?       153.867 21.918  0.000000       21.91825 
1 1 1 -18 1   9  o 93.198  25.064  11.057    5.7614  8.8728    8.3454  13.045    7.9636  89.213  31.313  101.699 30.226  -12.48529      43.52137 
1 1 1 -18 1   10 o 263.046 16.475  84.620    10.410  82.569    13.660  87.461    16.076  258.491 22.102  265.123 25.427  -6.631897      33.69029 
1 1 1 -18 1   11 o 63.341  25.085  2.7964    5.6961  -3.0294   7.3518  11.546    9.0095  57.394  25.713  97.937  32.582  -40.54301      41.50581 
1 1 1 -18 1   12 f 180.767 21.030  40.678    9.0068  37.718    10.578  48.483    17.176  172.533 26.219  191.667 38.457  -19.13498      46.54406 
1 1 1 -18 1   13 o 115.311 16.219  16.553    4.3906  31.317    8.8019  11.663    5.0659  157.339 23.924  95.332  22.394  62.00759       32.76986 
1 1 1 -18 1   14 o 308.368 18.731  117.307   13.879  146.712   29.130  108.671   15.786  335.483 36.556  295.431 22.298  40.05203       42.81999 
1 1 1 -18 1   15 o 134.301 25.778  23.292    8.0542  0.0000    0.0000  23.292    8.0542  ?       ?       134.301 25.778  0.000000       25.77784 
1 1 1 -18 1   16 o 147.521 17.305  27.117    6.0461  29.430    9.7687  25.680    7.6977  150.333 27.944  141.749 23.303  8.583344       36.38513 
1 1 1 -18 1   17 o 145.988 15.432  26.439    5.3566  37.242    9.7564  21.778    6.4090  170.566 24.386  130.786 21.009  39.78044       32.18798 
1 1 1 -18 1   18 f 206.221 26.819  55.028    13.036  55.028    13.036  0.0000    0.0000  206.221 26.819  ?       ?       0.000000       26.81865 
1 1 1 -18 1   19 f 195.402 14.276  47.178    6.6882  46.512    10.968  47.572    8.4388  189.889 24.494  194.859 18.147  -4.970612      30.48414 
1 1 1 -18 1   20 o 119.455 17.426  18.096    4.8777  19.232    8.0749  17.444    6.1205  119.188 28.457  115.413 22.775  3.775032       36.44847 
1 1 1 -18 1   21 o 131.462 23.649  22.730    7.2297  0.0000    0.0000  22.730    7.2297  ?       ?       131.462 23.649  0.000000       23.64852 
1 1 1 -18 1   22 o 74.871  24.021  7.2090    4.9181  0.9499    8.1384  10.810    6.1726  65.963  28.356  89.659  26.602  -23.69575      38.88065 
1 1 1 -18 1   23 o 134.503 17.801  23.131    5.6384  9.4464    10.860  28.182    6.5974  90.098  34.944  148.178 18.869  -58.08045      39.71336 
1 1 1 -18 2   1  o 125.537 22.467  19.786    6.5593  0.0000    0.0000  19.786    6.5593  ?       ?       125.537 22.467  0.000000       22.46718 
1 1 1 -18 2   2  o 285.217 15.627  98.992    10.719  96.244    17.138  100.759   13.738  279.303 25.704  287.040 19.949  -7.736847      32.53722 
1 1 1 -18 2   3  o 296.222 14.023  106.610   10.000  118.644   14.226  94.855    14.061  311.720 18.993  278.202 21.092  33.51849       28.38320 
1 1 1 -18 2   4  o 310.687 17.880  117.747   13.354  117.747   13.354  0.0000    0.0000  310.687 17.880  ?       ?       0.000000       17.87966 
1 1 1 -18 2   5  o 269.061 12.561  87.909    8.1370  97.798    11.486  77.945    11.529  283.173 16.878  252.305 19.069  30.86786       25.46506 
1 1 1 -18 2   6  o 99.319  18.909  12.408    4.3685  10.817    5.1716  16.371    8.1622  92.248  23.237  113.123 29.564  -20.87514      37.60238 
1 1 1 -18 2   7  o 386.972 24.600  184.508   22.864  0.0000    0.0000  184.508   22.864  ?       ?       386.972 24.600  0.000000       24.60047 
1 1 1 -18 2   8  o 348.581 15.121  147.957   12.695  147.216   19.624  148.490   16.648  345.553 23.666  348.115 19.892  -2.561646      30.91577 
1 1 1 -18 2   9  o 77.932  26.372  7.0156    5.9005  12.361    8.2368  1.3810    8.4568  99.680  30.972  70.670  29.572  29.00938       42.82261 
1 1 1 -18 2   10 o 252.759 16.145  78.140    9.8006  88.904    15.622  71.155    12.585  267.514 24.459  239.787 21.984  27.72774       32.88711 
1 1 1 -18 2   11 o 445.383 23.771  245.405   25.467  245.405   25.467  0.0000    0.0000  445.383 23.771  ?       ?       0.000000       23.77093 
1 1 1 -18 2   12 o 204.120 15.184  51.073    7.4288  71.622    11.149  34.663    9.9630  240.885 19.332  165.268 25.814  75.61665       32.25048 
1 1 1 -18 2   13 o 56.073  23.017  1.4208    4.9879  -0.5114   7.4449  2.9945    6.7189  62.321  26.957  67.547  27.081  -5.225651      38.21093 
1 1 1 -18 2   14 o 88.406  25.251  10.017    5.6569  0.0000    0.0000  10.017    5.6569  ?       ?       88.406  25.251  0.000000       25.25090 
1 1 1 -18 2   15 o 122.591 18.632  18.911    5.3411  22.125    9.7603  17.537    6.3814  129.139 31.574  116.691 23.466  12.44823       39.33926 
1 1 1 -18 2   16 o 52.840  21.346  1.6449    4.2087  3.1195    8.2212  1.1212    4.8993  72.580  29.643  54.545  22.641  18.03540       37.30085 
1 1 1 -18 2   17 o 235.806 23.779  70.569    13.352  70.569    13.352  0.0000    0.0000  235.806 23.779  ?       ?       0.000000       23.77863 
1 1 1 -18 2   18 o 105.686 24.547  14.685    6.1430  20.844    11.153  12.003    7.3601  123.124 35.546  95.664  29.198  27.46023       46.00083 
1 1 1 -18 2   19 o 267.333 15.202  88.433    9.7711  96.846    14.599  81.607    13.151  276.143 22.083  253.586 21.688  22.55728       30.95217 
1 1 1 -18 2   20 o 75.523  25.179  7.1177    5.3799  0.0000    0.0000  7.1177    5.3799  ?       ?       75.523  25.179  0.000000       25.17858 
1 1 1 -18 2   21 o 268.824 13.005  89.152    8.4154  97.135    12.838  83.137    11.143  277.115 19.311  257.017 18.074  20.09760       26.44901 
1 1 1 -18 2   22 o 186.694 14.625  43.497    6.5392  34.922    11.564  47.529    7.9287  158.194 31.386  194.068 17.097  -35.87398      35.74081 
1 1 1 -18 2   23 o 172.551 28.108  40.560    11.307  40.560    11.307  0.0000    0.0000  172.551 28.108  ?       ?       0.000000       28.10830 
1 1 1 -18 3   1  o 876.235 37.381  955.551   78.896  883.219   125.660 1002.62   101.365 818.974 64.064  889.578 47.369  -70.60370      79.67462 
1 1 1 -18 3   2  o 77.498  21.650  7.5320    4.2059  6.5062    5.7557  8.7073    6.1611  76.046  26.041  84.863  26.847  -8.816437      37.40218 
1 1 1 -18 3   3  o 429.642 25.712  226.911   26.548  226.911   26.548  0.0000    0.0000  429.642 25.712  ?       ?       0.000000       25.71171 
1 1 1 -18 3   4  o 434.994 15.991  230.098   16.764  228.064   23.781  232.107   23.636  431.403 22.916  435.319 22.567  -3.915558      32.16217 
1 1 1 -18 3   5  o 336.001 14.283  137.224   11.560  104.319   15.910  174.019   16.824  291.214 22.811  377.617 18.511  -86.40363      29.37692 
1 1 1 -18 3   6  o 442.990 26.843  242.326   28.573  0.0000    0.0000  242.326   28.573  ?       ?       442.990 26.843  0.000000       26.84265 
1 1 1 -18 3   7  o 238.592 16.059  69.538    9.1967  65.222    13.902  72.897    12.264  228.936 25.589  243.297 21.087  -14.36148      33.15826 
1 1 1 -18 3   8  o 224.771 12.999  61.512    7.0237  56.914    9.6796  66.624    10.207  215.148 18.825  233.015 18.291  -17.86726      26.24787 
1 1 1 -18 3   9  o 266.058 15.269  86.403    9.7662  75.271    13.915  97.210    13.710  246.296 23.694  281.100 20.340  -34.80412      31.22683 
1 1 1 -18 3   10 o 110.846 32.085  15.765    9.0756  15.765    9.0756  0.0000    0.0000  110.846 32.085  ?       ?       0.000000       32.08491 
1 1 1 -18 3   11 o 159.093 16.683  31.231    6.3126  32.011    9.6051  30.638    8.3754  158.760 25.956  156.083 22.908  2.677124       34.61920 
1 1 1 -18 3   12 o 326.848 17.900  131.250   14.071  152.598   22.571  117.680   17.995  348.741 27.019  307.093 24.474  41.64883       36.45567 
1 1 1 -18 3   13 o 70.026  28.554  2.7242    7.6132  0.0000    0.0000  2.7242    7.6132  ?       ?       70.026  28.554  0.000000       28.55419 
1 1 1 -18 3   14 o 200.422 14.280  49.293    6.8644  48.268    9.1577  50.607    10.371  196.934 19.518  200.991 21.716  -4.057129      29.19829 
1 1 1 -18 3   15 o 306.290 15.963  115.355   11.763  108.126   16.840  122.243   16.438  293.147 24.005  312.844 21.902  -19.69681      32.49516 
1 1 1 -18 3   16 o 86.013  30.787  8.4801    8.1012  8.4801    8.1012  0.0000    0.0000  86.013  30.787  ?       ?       0.000000       30.78680 
1 1 1 -18 3   17 o 306.190 14.278  115.220   10.525  114.262   17.283  115.785   13.270  300.080 24.058  305.313 18.084  -5.232880      30.09645 
1 1 1 -18 3   18 o 104.644 21.846  14.241    5.3406  10.997    9.7049  15.650    6.3961  94.794  33.722  108.919 24.872  -14.12504      41.90228 
1 1 1 -18 3   19 o 216.461 16.516  58.420    8.5661  0.0000    0.0000  58.420    8.5661  ?       ?       216.461 16.516  0.000000       16.51641 
1 1 1 -18 3   20 o 111.228 20.644  16.066    5.3395  18.808    8.6199  14.358    6.8014  116.900 30.297  103.110 27.006  13.79040       40.58638 
1 1 1 -18 3   21 o 83.859  24.647  9.3340    5.3194  -3.2945   8.8448  16.490    6.6581  61.195  27.737  110.635 25.457  -49.44034      37.64836 
1 1 1 -18 3   22 o 359.927 26.580  171.786   22.934  166.382   29.299  180.333   36.851  341.844 36.043  340.818 45.957  1.026245       58.40480 
1 1 1 -18 4   1  o 483.710 22.359  286.104   26.040  291.974   41.707  282.353   33.335  483.810 35.964  478.442 28.996  5.368195       46.19727 
1 1 1 -18 4   2  o 189.346 18.643  44.028    8.4118  44.028    8.4118  0.0000    0.0000  189.346 18.643  ?       ?       0.000000       18.64307 
1 1 1 -18 4   3  o 219.111 12.861  58.377    6.7733  57.482    8.9421  59.581    10.374  216.792 17.226  220.304 19.714  -3.511841      26.17983 
1 1 1 -18 4   4  o 327.029 15.452  130.153   12.165  104.360   15.749  168.314   19.156  291.345 22.566  370.676 21.498  -79.33051      31.16745 
1 1 1 -18 4   5  o 294.271 15.383  105.471   10.891  119.858   20.040  99.441    12.974  311.017 26.955  285.044 18.960  25.97308       32.95531 
1 1 1 -18 4   6  o 499.844 22.486  306.526   27.066  328.209   42.661  291.919   35.014  511.653 34.743  484.698 30.070  26.95450       45.94875 
1 1 1 -18 4   7  o 357.823 15.277  155.940   13.167  146.706   19.985  163.021   17.502  344.743 24.165  364.746 19.951  -20.00305      31.33705 
1 1 1 -18 4   8  o 353.981 14.313  152.524   12.206  143.433   17.156  161.842   17.371  341.635 20.901  363.269 19.882  -21.63403      28.84705 
1 1 1 -18 4   9  o 255.062 18.513  79.903    11.322  79.903    11.322  0.0000    0.0000  255.062 18.513  ?       ?       0.000000       18.51269 
1 1 1 -18 4   10 o 329.116 14.875  132.165   11.789  159.302   18.561  113.817   15.263  359.379 21.491  303.740 20.942  55.63889       30.00723 
1 1 1 -18 4   11 o 116.593 19.466  17.111    5.2864  15.282    7.0046  19.531    8.0576  108.699 26.851  122.802 27.825  -14.10345      38.66788 
1 1 1 -18 4   12 o 94.693  28.923  11.368    7.2200  0.0000    0.0000  11.368    7.2200  ?       ?       94.693  28.923  0.000000       28.92253 
1 1 1 -18 4   13 o 474.747 18.885  277.784   21.602  285.185   28.672  268.068   32.852  477.403 24.963  459.408 29.780  17.99481       38.85900 
1 1 1 -18 4   14 o 145.321 19.069  26.460    6.5289  33.780    9.4875  19.874    8.9984  162.613 24.963  122.620 30.518  39.99269       39.42702 
1 1 1 -18 4   15 o 324.142 30.124  135.413   23.304  135.413   23.304  0.0000    0.0000  324.142 30.124  ?       ?       0.000000       30.12421 
1 1 1 -18 4   16 o 90.482  25.592  10.659    5.8393  16.698    8.7487  5.8068    7.8417  111.831 31.218  77.831  29.823  33.99990       43.17400 
1 1 1 -18 4   17 o 67.660  27.392  3.0572    6.9476  2.5835    9.3517  3.6407    10.379  74.464  31.124  79.586  32.988  -5.122414      45.35326 
1 1 1 -18 4   18 o 153.563 24.977  30.767    8.9420  0.0000    0.0000  30.767    8.9420  ?       ?       153.563 24.977  0.000000       24.97702 
1 1 1 -18 4   19 o 180.487 16.014  40.668    6.9057  45.346    10.765  37.396    9.0020  186.773 24.461  170.352 22.433  16.42044       33.18986 
1 1 1 -18 4   20 o 338.515 15.574  142.438   12.694  155.106   17.514  128.422   18.423  349.335 20.862  314.844 24.428  34.49103       32.12424 
1 1 1 -18 4   21 o 203.726 19.700  52.998    9.5684  71.724    18.980  46.617    11.079  224.079 36.327  187.869 25.051  36.20953       44.12691 
1 1 1 -18 4   22 o 53.206  24.593  -4.6962   7.4216  2.2465    9.2688  -17.0996  12.389  71.780  30.543  58.157  28.220  13.62271       41.58422 
1 1 1 -18 5   1  o 535.662 31.739  355.510   40.861  388.485   50.360  291.967   69.907  557.163 37.660  467.561 63.576  89.60208       73.89296 
1 1 1 -18 5   2  o 275.466 18.519  92.753    12.244  99.316    17.584  86.577    17.059  283.430 25.987  264.184 27.132  19.24609       37.56922 
1 1 1 -18 5   3  o 481.017 19.494  282.409   22.591  234.470   31.867  330.841   32.031  434.669 30.562  518.655 25.660  -83.98624      39.90612 
1 1 1 -18 5   4  o 333.782 15.032  135.561   12.082  130.176   17.138  140.882   17.035  325.608 21.929  339.042 20.914  -13.43353      30.30319 
1 1 1 -18 5   5  o 161.249 26.222  32.767    9.8575  0.0000    0.0000  32.767    9.8575  ?       ?       161.249 26.222  0.000000       26.22165 
1 1 1 -18 5   6  o 217.596 15.513  57.856    8.0959  63.880    10.515  49.087    12.686  227.977 19.286  197.704 27.308  30.27359       33.43159 
1 1 1 -18 5   7  o 55.897  22.780  1.5101    4.8421  -1.6070   6.6129  5.1132    7.1095  56.766  24.962  75.142  28.492  -18.37595      37.87978 
1 1 1 -18 5   8  o 161.763 20.763  32.565    7.9218  32.565    7.9218  0.0000    0.0000  161.763 20.763  ?       ?       0.000000       20.76269 
1 1 1 -18 5   9  o 302.346 15.737  111.696   11.447  144.354   14.928  65.080    17.835  343.189 18.081  225.093 33.867  118.0954       38.39164 
1 1 1 -18 5   10 o 152.833 16.606  28.852    6.0287  28.750    7.8504  29.000    9.4122  151.244 22.157  150.609 26.871  0.6350861      34.82807 
1 1 1 -18 5   11 o 348.151 23.882  150.950   19.952  0.0000    0.0000  150.950   19.952  ?       ?       348.151 23.882  0.000000       23.88193 
1 1 1 -18 5   12 o 154.078 16.206  29.359    5.9383  27.008    8.4180  31.688    8.3781  145.381 24.878  158.465 22.534  -13.08411      33.56598 
1 1 1 -18 5   13 o 237.186 13.702  68.864    7.8126  75.713    10.449  60.179    11.765  247.658 17.590  219.037 22.572  28.62112       28.61633 
1 1 1 -18 5   14 o 173.588 16.837  37.356    6.9674  38.761    8.8895  35.118    11.219  175.467 21.429  164.002 29.416  11.46523       36.39336 
1 1 1 -18 5   15 o 288.298 19.802  103.560   13.699  110.631   15.762  81.723    27.698  296.877 22.151  237.134 49.961  59.74266       54.65117 
1 1 1 -18 5   16 o 255.476 13.469  80.132    8.2781  92.293    12.093  69.410    11.355  272.253 18.509  235.236 20.190  37.01703       27.39005 
1 1 1 -18 5   17 f 173.540 18.458  37.840    7.6148  42.953    16.659  36.489    8.5616  173.509 40.509  169.246 21.433  4.263138       45.82940 
1 1 1 -18 5   18 o 109.596 24.718  15.924    6.3838  26.376    10.843  10.378    7.8976  138.061 32.984  90.192  30.510  47.86929       44.93166 
1 1 1 -18 5   19 o 337.832 14.146  140.998   11.512  136.477   16.868  144.940   15.750  327.546 21.449  339.213 19.312  -11.66711      28.86219 
1 1 1 -18 5   20 o 136.308 16.928  23.525    5.4511  26.020    8.7355  21.934    6.9760  138.895 27.024  128.992 23.256  9.903183       35.65294 
1 1 1 -18 5   21 o 176.538 28.304  42.222    11.656  42.222    11.656  0.0000    0.0000  176.538 28.304  ?       ?       0.000000       28.30367 
1 1 1 -18 6   1  o 286.394 27.466  101.705   18.758  101.705   18.758  0.0000    0.0000  286.394 27.466  ?       ?       0.000000       27.46576 
1 1 1 -18 6   2  o 271.367 14.768  89.647    9.6389  92.208    17.120  88.459    11.663  272.778 26.324  268.995 18.064  3.783051       31.92549 
1 1 1 -18 6   3  o 557.718 19.201  379.624   25.814  346.952   39.724  403.506   33.963  528.369 31.281  573.021 24.608  -44.65143      39.80023 
1 1 1 -18 6   4  o 563.556 28.169  392.932   38.204  0.0000    0.0000  392.932   38.204  ?       ?       563.556 28.169  0.000000       28.16879 
1 1 1 -18 6   5  o 301.230 16.831  110.805   12.192  109.044   15.794  113.401   19.178  297.577 22.143  302.214 26.555  -4.637085      34.57523 
1 1 1 -18 6   6  o 177.397 17.786  38.747    7.5148  36.289    10.561  41.268    10.695  169.544 26.682  181.460 25.084  -11.91591      36.62135 
1 1 1 -18 6   7  o 186.021 25.673  43.474    11.223  43.474    11.223  0.0000    0.0000  186.021 25.673  ?       ?       0.000000       25.67336 
1 1 1 -18 6   8  o 213.182 13.849  55.488    7.0892  71.241    10.547  42.506    9.5747  240.740 18.284  184.755 21.891  55.98480       28.52187 
1 1 1 -18 6   9  o 136.128 20.140  23.214    6.4195  14.697    9.4397  30.541    8.7558  107.545 33.113  155.480 24.106  -47.93533      40.95784 
1 1 1 -18 6   10 o 201.511 22.763  50.787    10.880  0.0000    0.0000  50.787    10.880  ?       ?       201.511 22.763  0.000000       22.76253 
1 1 1 -18 6   11 o 329.512 18.442  133.746   14.612  124.122   18.989  147.720   22.881  314.668 25.206  342.031 27.953  -27.36267      37.63965 
1 1 1 -18 6   12 o 266.362 16.875  87.334    10.796  74.081    16.772  96.710    14.107  240.432 29.512  278.865 21.110  -38.43330      36.28481 
1 1 1 -18 6   13 f 179.539 18.075  40.064    7.7281  40.645    10.200  39.280    11.840  178.858 24.246  173.884 29.242  4.973282       37.98630 
1 1 1 -18 6   14 o 87.070  30.869  8.8012    8.1261  8.8012    8.1261  0.0000    0.0000  87.070  30.869  ?       ?       0.000000       30.86930 
1 1 1 -18 6   15 o 276.257 19.302  95.147    12.792  98.093    18.197  92.268    17.987  276.015 27.681  267.250 28.308  8.765045       39.59262 
1 1 1 -18 6   16 o 173.334 19.085  37.799    7.8545  37.657    12.694  37.888    9.9981  166.922 32.671  171.186 24.923  -4.264297      41.09192 
1 1 1 -18 6   17 o 144.909 24.701  27.438    8.3319  31.939    14.110  25.028    10.324  149.496 38.772  135.065 32.130  14.43111       50.35497 
1 1 1 -18 6   18 o 105.723 26.202  14.985    6.6537  28.530    9.5093  1.9927    9.3132  145.929 28.010  72.447  30.713  73.48183       41.56722 
1 1 1 -18 6   19 o 140.151 21.380  25.429    7.0055  21.823    9.3197  30.114    10.622  125.422 30.967  147.962 30.741  -22.53963      43.63441 
1 1 1 -18 6   20 o 188.801 25.547  47.155    11.346  47.155    11.346  0.0000    0.0000  188.801 25.547  ?       ?       0.000000       25.54689 
1 1 1 -18 7   1  o 110.889 21.170  15.505    5.4607  14.554    8.7785  16.104    6.9744  107.441 31.684  112.302 26.205  -4.861015      41.11687 
1 1 1 -18 7   2  o 441.327 18.210  237.644   19.361  156.537   29.051  302.444   25.967  352.853 34.545  496.890 21.699  -144.0370      40.79473 
1 1 1 -18 7   3  o 273.715 18.245  91.699    11.988  0.0000    0.0000  91.699    11.988  ?       ?       273.715 18.245  0.000000       18.24549 
1 1 1 -18 7   4  o 621.748 21.532  473.764   32.272  489.321   45.839  458.475   45.442  627.267 30.359  606.672 31.130  20.59424       43.48285 
1 1 1 -18 7   5  o 210.352 13.049  53.910    6.5939  53.445    9.6699  54.314    9.0149  208.269 19.457  210.289 17.928  -2.019669      26.45693 
1 1 1 -18 7   6  o 250.117 21.881  77.332    13.080  77.332    13.080  0.0000    0.0000  250.117 21.881  ?       ?       0.000000       21.88103 
1 1 1 -18 7   7  o 466.495 18.156  266.363   20.409  346.501   31.817  210.337   26.603  528.990 24.984  410.988 26.960  118.0022       36.75635 
1 1 1 -18 7   8  o 115.625 16.042  16.612    4.3576  21.124    6.6129  13.149    5.7932  129.303 21.969  101.184 24.068  28.11912       32.58674 
1 1 1 -18 7   9  o 537.666 31.902  366.387   41.225  0.0000    0.0000  366.387   41.225  ?       ?       537.666 31.902  0.000000       31.90236 
1 1 1 -18 7   10 o 407.643 17.679  204.107   17.357  191.110   29.791  210.786   21.356  386.807 32.194  412.575 21.515  -25.76825      38.72102 
1 1 1 -18 7   11 o 197.486 13.470  47.758    6.3836  48.186    8.6061  47.235    9.5183  197.207 18.284  194.574 20.574  2.633118       27.52441 
1 1 1 -18 7   12 f 120.437 18.550  18.256    5.2208  17.443    7.4243  19.051    7.3430  115.522 27.092  121.102 25.899  -5.579361      37.48020 
1 1 1 -18 7   13 o 120.024 25.338  18.744    7.1114  18.744    7.1114  0.0000    0.0000  120.024 25.338  ?       ?       0.000000       25.33829 
1 1 1 -18 7   14 o 282.133 13.539  97.592    9.1948  105.171   12.964  89.921    13.043  290.973 18.552  268.214 20.292  22.75830       27.49475 
1 1 1 -18 7   15 o 396.887 18.239  195.724   17.430  191.210   24.609  200.269   24.690  386.193 26.555  395.757 25.985  -9.563599      37.15377 
1 1 1 -18 7   16 o 277.180 20.090  96.640    13.352  0.0000    0.0000  96.640    13.352  ?       ?       277.180 20.090  0.000000       20.08978 
1 1 1 -18 7   17 o 198.912 15.795  49.240    7.5228  44.123    10.537  54.559    10.743  184.532 24.238  206.713 21.858  -22.18085      32.63836 
1 1 1 -18 7   18 o 244.394 14.396  73.980    8.4562  92.509    11.272  50.130    12.789  271.915 17.260  194.047 28.117  77.86842       32.99183 
1 1 1 -18 7   19 o 113.134 29.140  17.644    8.0075  17.644    8.0075  0.0000    0.0000  113.134 29.140  ?       ?       0.000000       29.14005 
1 1 1 -18 8   1  o 305.205 18.712  113.974   13.721  83.990    17.161  167.126   22.848  259.556 27.819  367.742 25.901  -108.1859      38.00962 
1 1 1 -18 8   2  o 434.074 34.341  236.682   35.695  0.0000    0.0000  236.682   35.695  ?       ?       434.074 34.341  0.000000       34.34098 
1 1 1 -18 8   3  o 210.567 15.892  54.241    8.0194  53.235    11.609  55.159    11.091  206.935 23.663  211.069 22.091  -4.133942      32.37230 
1 1 1 -18 8   4  o 52.310  22.958  -1.2907   5.5688  6.7584    8.4462  -7.4804   7.4066  83.489  31.183  50.803  23.841  32.68533       39.25320 
1 1 1 -18 8   5  o 354.487 21.227  154.630   18.084  156.409   21.142  149.779   34.904  355.306 24.803  338.785 43.691  16.52145       50.24041 
1 1 1 -18 8   6  o 385.654 22.524  183.605   20.880  180.828   24.057  192.084   42.041  381.191 26.302  381.231 46.648  -0.4052734E-01 53.55224 
1 1 1 -18 8   7  o 320.281 19.670  126.281   15.136  170.882   22.034  86.426    20.828  370.756 24.758  259.462 34.074  111.2939       42.11843 
1 1 1 -18 8   8  o 231.558 16.220  65.813    9.0105  65.350    14.745  66.090    11.383  227.322 27.421  230.878 20.639  -3.556351      34.32035 
1 1 1 -18 8   9  o 314.303 27.750  124.657   20.841  0.0000    0.0000  124.657   20.841  ?       ?       314.303 27.750  0.000000       27.75034 
1 1 1 -18 8   10 o 50.317  21.907  -0.7160   4.9824  -4.8432   7.1436  3.1936    6.9526  53.102  24.394  68.797  27.560  -15.69511      36.80490 
1 1 1 -18 8   11 o 204.561 14.946  51.435    7.3305  45.106    10.319  57.882    10.415  189.108 23.081  215.518 20.254  -26.40968      30.70752 
1 1 1 -18 8   12 f 137.601 28.417  24.822    9.1274  24.822    9.1274  0.0000    0.0000  137.601 28.417  ?       ?       0.000000       28.41681 
1 1 1 -18 8   13 o 248.145 13.854  75.574    8.2664  72.667    12.683  77.721    10.900  240.281 22.111  250.193 18.169  -9.912094      28.61838 
1 1 1 -18 8   14 o 87.510  22.794  9.9780    4.8628  8.9137    6.7459  11.129    7.0160  84.704  28.193  92.607  28.553  -7.903305      40.12650 
1 1 1 -18 8   15 o 56.849  25.696  -3.1996   7.5281  0.0000    0.0000  -3.1996   7.5281  ?       ?       56.849  25.696  0.000000       25.69600 
1 1 1 -18 8   16 o 214.346 13.480  56.651    6.9404  66.015    9.8971  47.591    9.7354  229.625 17.997  193.371 21.201  36.25394       27.80917 
1 1 1 -18 8   17 o 244.445 15.240  74.168    8.9491  76.070    12.355  72.069    12.979  244.529 21.136  236.878 22.985  7.651337       31.22553 
1 1 1 -18 8   18 o 145.280 38.681  31.008    13.807  31.008    13.807  0.0000    0.0000  145.280 38.681  ?       ?       0.000000       38.68130 
1 1 1 -18 8   19 o 187.340 15.853  43.945    7.1026  41.359    9.5665  47.122    10.602  178.405 22.726  190.060 23.614  -11.65477      32.77350 
1 1 1 -18 9   1  o 240.553 21.872  71.433    12.563  0.0000    0.0000  71.433    12.563  ?       ?       240.553 21.872  0.000000       21.87177 
1 1 1 -18 9   2  o 117.690 21.895  17.500    5.9922  19.396    8.9163  15.938    8.0922  122.600 30.300  111.379 29.594  11.22086       42.35421 
1 1 1 -18 9   3  o 288.106 15.666  101.324   10.855  104.275   15.842  98.712    14.905  290.514 22.769  282.831 22.001  7.683868       31.66200 
1 1 1 -18 9   4  o 196.227 15.352  47.156    7.2150  59.975    11.660  39.204    9.1844  219.866 22.274  177.402 21.909  42.46330       31.24337 
1 1 1 -18 9   5  o 94.674  31.060  10.882    8.1969  10.882    8.1969  0.0000    0.0000  94.674  31.060  ?       ?       0.000000       31.06039 
1 1 1 -18 9   6  o 44.700  20.050  -1.9814   4.4840  6.8169    7.7279  -6.4471   5.5056  81.426  29.935  42.466  20.118  38.96044       36.06744 
1 1 1 -18 9   7  o 85.596  24.410  9.3208    5.2903  10.654    8.4627  8.4658    6.7780  94.062  31.583  84.322  28.264  9.739449       42.38322 
1 1 1 -18 9   8  o 253.025 18.355  78.965    11.136  0.0000    0.0000  78.965    11.136  ?       ?       253.025 18.355  0.000000       18.35464 
1 1 1 -18 9   9  o 126.221 19.906  20.083    5.8651  28.252    8.7533  13.427    7.9009  148.603 25.305  101.977 30.055  46.62642       39.28911 
1 1 1 -18 9   10 o 182.117 14.850  40.807    6.4724  40.352    9.0049  41.294    9.3094  179.356 21.206  181.309 21.698  -1.952957      30.33961 
1 1 1 -18 9   11 f 218.538 18.532  59.310    9.6853  59.310    9.6853  0.0000    0.0000  218.538 18.532  ?       ?       0.000000       18.53181 
1 1 1 -18 9   12 o 226.452 17.979  63.678    9.7486  61.622    13.763  65.750    13.810  219.215 26.545  226.948 25.655  -7.732758      36.91647 
1 1 1 -18 9   13 o 251.250 15.434  77.897    9.3169  78.442    13.307  77.373    13.049  249.204 22.355  247.632 22.057  1.571548       31.40516 
1 1 1 -18 9   14 o 211.831 26.326  58.143    13.174  0.0000    0.0000  58.143    13.174  ?       ?       211.831 26.326  0.000000       26.32642 
1 1 1 -18 9   15 o 117.698 22.325  18.013    6.1117  14.973    8.3648  21.494    8.9515  105.300 30.895  125.938 29.892  -20.63744      42.98908 
1 1 1 -18 9   16 o 317.826 16.733  125.765   12.794  116.017   18.260  135.165   17.932  299.279 25.516  325.212 22.987  -25.93314      34.34362 
1 1 1 -18 9   17 o 143.395 43.887  31.343    16.613  31.343    16.613  0.0000    0.0000  143.395 43.887  ?       ?       0.000000       43.88702 
1 1 1 -18 9   18 o 95.782  25.642  12.357    6.0469  12.312    8.2169  12.411    8.9308  95.671  31.080  96.403  32.445  -0.7311249     44.92903 
1 1 1 -18 10  1  o 329.133 19.615  132.914   15.516  134.204   21.139  131.407   22.844  328.426 26.896  323.981 29.531  4.445129       39.94359 
1 1 1 -18 10  2  f 290.054 18.029  103.110   12.563  88.406    16.172  125.482   19.948  266.448 25.450  317.548 26.255  -51.09927      36.56509 
1 1 1 -18 10  3  o 188.214 17.758  43.640    7.9738  48.611    10.600  37.161    12.102  197.559 22.633  170.140 30.586  27.41920       38.04935 
1 1 1 -18 10  4  o 273.544 28.934  94.307    18.818  94.307    18.818  0.0000    0.0000  273.544 28.934  ?       ?       0.000000       28.93352 
1 1 1 -18 10  5  o 175.559 18.851  38.192    7.8646  69.287    13.289  21.432    9.7566  235.619 23.683  128.029 31.728  107.5902       39.59200 
1 1 1 -18 10  6  o 303.737 14.794  112.762   10.816  111.725   17.511  113.401   13.752  299.158 24.459  303.430 18.866  -4.272400      30.89003 
1 1 1 -18 10  7  o 116.539 27.061  17.633    7.4672  0.0000    0.0000  17.633    7.4672  ?       ?       116.539 27.061  0.000000       27.06081 
1 1 1 -18 10  8  o 233.282 15.444  66.811    8.6488  66.876    15.480  66.781    10.428  228.859 28.642  232.315 18.753  -3.455948      34.23510 
1 1 1 -18 10  9  o 180.073 14.372  39.855    6.1964  33.831    9.3461  44.580    8.2769  162.968 24.513  189.499 18.320  -26.53070      30.60255 
1 1 1 -18 10  10 o 332.993 23.231  139.048   18.559  139.048   18.559  0.0000    0.0000  332.993 23.231  ?       ?       0.000000       23.23088 
1 1 1 -18 10  11 f 212.436 13.410  55.371    6.8424  45.054    9.5562  66.226    9.8018  189.142 21.297  231.077 17.705  -41.93565      27.69517 
1 1 1 -18 10  12 o 339.389 16.595  142.325   13.556  158.193   19.432  127.283   18.920  354.267 22.841  316.318 24.978  37.94836       33.84711 
1 1 1 -18 10  13 o 70.720  27.860  4.1983    6.9917  0.0000    0.0000  4.1983    6.9917  ?       ?       70.720  27.860  0.000000       27.85951 
1 1 1 -18 10  14 o 280.013 15.346  96.988    10.334  85.110    14.686  108.637   14.545  257.870 23.861  293.591 20.652  -35.72125      31.55711 
1 1 1 -18 10  15 o 132.624 16.823  22.152    5.2656  17.780    7.4989  26.404    7.3954  114.990 27.403  142.987 22.138  -27.99693      35.22798 
1 1 1 -18 10  16 o 122.891 43.109  21.759    15.816  21.759    15.816  0.0000    0.0000  122.891 43.109  ?       ?       0.000000       43.10926 
1 1 1 -18 10  17 o 53.158  23.254  -0.5902   5.6719  -3.0184   7.5273  2.5993    8.6272  56.623  25.634  71.152  29.828  -14.52905      39.32948 
1 1 1 -18 11  1  o 429.893 16.412  225.666   17.002  238.785   23.906  212.239   24.184  440.011 22.580  414.067 24.299  25.94388       33.17108 
1 1 1 -18 11  2  o 275.578 13.593  92.565    9.0157  76.513    12.123  112.426   13.485  248.933 20.350  302.573 18.550  -53.64005      27.53607 
1 1 1 -18 11  3  o 295.414 19.837  107.553   14.065  107.553   14.065  0.0000    0.0000  295.414 19.837  ?       ?       0.000000       19.83655 
1 1 1 -18 11  4  o 277.499 14.980  94.158    9.9984  142.714   14.334  48.148    13.953  341.079 17.466  193.510 30.906  147.5684       35.49995 
1 1 1 -18 11  5  o 167.970 18.782  35.037    7.4861  38.892    10.169  30.476    11.061  175.403 24.697  152.953 31.016  22.44958       39.64803 
1 1 1 -18 11  6  o 272.583 22.815  92.640    14.877  0.0000    0.0000  92.640    14.877  ?       ?       272.583 22.815  0.000000       22.81543 
1 1 1 -18 11  7  o 497.704 23.565  308.654   28.235  325.097   36.334  283.586   44.863  506.082 29.871  463.170 40.529  42.91275       50.34715 
1 1 1 -18 11  8  o 393.990 22.739  193.655   21.537  188.763   30.558  198.483   30.358  381.873 33.485  392.529 32.321  -10.65573      46.53887 
1 1 1 -18 11  9  o 394.665 26.845  197.458   25.426  197.458   25.426  0.0000    0.0000  394.665 26.845  ?       ?       0.000000       26.84493 
1 1 1 -18 11  10 o 350.525 19.104  152.527   16.106  155.425   21.107  148.488   24.919  350.373 25.119  338.499 30.831  11.87387       39.76818 
1 1 1 -18 11  11 o 235.299 14.936  68.244    8.4406  81.652    13.945  60.491    10.604  254.033 22.987  219.568 20.231  34.46486       30.62131 
1 1 1 -18 11  12 o 162.254 23.721  33.889    9.0175  0.0000    0.0000  33.889    9.0175  ?       ?       162.254 23.721  0.000000       23.72106 
1 1 1 -18 11  13 o 243.331 13.722  72.924    8.0284  76.825    11.643  69.387    11.085  247.237 19.667  234.861 19.733  12.37532       27.86041 
1 1 1 -18 11  14 o 283.407 15.583  99.564    10.621  102.719   15.264  96.603    14.788  283.952 22.449  275.328 22.443  8.624023       31.74328 
1 1 1 -18 11  15 o 155.078 21.854  31.033    7.9555  42.603    14.638  26.183    9.4775  173.653 36.094  138.851 29.200  34.80241       46.42672 
1 1 1 -18 11  16 o 132.622 25.742  23.445    7.9447  26.186    8.8466  12.023    18.061  139.622 27.223  106.900 43.831  32.72273       51.59668 
1 1 1 -18 12  1  o 378.497 19.557  176.163   17.810  168.750   28.067  181.160   23.043  364.775 32.200  381.579 25.154  -16.80365      40.86085 
1 1 1 -18 12  2  f 195.590 22.149  47.740    10.275  47.740    10.275  0.0000    0.0000  195.590 22.149  ?       ?       0.000000       22.14913 
1 1 1 -18 12  3  o 290.436 13.514  102.904   9.4499  126.733   13.812  81.933    12.957  321.165 17.884  257.085 21.061  64.07959       27.62964 
1 1 1 -18 12  4  o 259.661 13.670  82.352    8.5395  79.456    12.196  85.139    11.961  253.320 20.107  262.622 18.993  -9.301895      27.65895 
1 1 1 -18 12  5  o 342.204 24.251  146.325   19.906  0.0000    0.0000  146.325   19.906  ?       ?       342.204 24.251  0.000000       24.25121 
1 1 1 -18 12  6  o 209.914 15.803  54.220    7.9499  45.871    11.678  61.431    10.853  189.781 26.185  222.143 20.467  -32.36182      33.23442 
1 1 1 -18 12  7  o 146.233 16.722  26.569    5.7977  20.694    8.2940  32.182    8.1074  125.723 28.040  159.746 21.573  -34.02332      35.37824 
1 1 1 -18 12  8  o 210.555 18.204  55.044    9.1629  46.570    10.512  81.851    18.696  191.868 23.161  250.839 31.571  -58.97054      39.15593 
1 1 1 -18 12  9  o 162.221 22.753  33.493    8.6662  28.461    11.217  40.944    13.650  145.599 32.711  174.968 33.534  -29.36928      46.84597 
1 1 1 -18 12  10 o 233.085 17.583  67.511    9.8212  75.092    12.851  56.867    15.228  243.953 22.058  207.451 31.385  36.50244       38.36119 
1 1 1 -18 12  11 o 283.284 23.675  102.080   16.044  91.859    29.354  106.434   19.159  247.525 50.825  286.410 28.068  -38.88512      58.05976 
1 1 1 -18 12  12 o 435.830 25.586  243.603   26.803  257.576   53.434  238.905   30.983  407.128 55.833  426.647 30.276  -19.51910      63.51331 
1 1 1 -18 12  13 o 133.554 23.322  23.232    7.2463  22.482    10.503  23.914    10.011  127.215 33.675  131.961 31.799  -4.746315      46.31600 
1 1 1 -18 12  14 o 353.218 16.155  155.109   13.740  167.158   18.495  140.268   20.526  362.958 21.199  328.288 26.113  34.67035       33.63454 
1 1 1 -18 12  15 o 235.835 20.632  70.754    11.629  70.754    11.629  0.0000    0.0000  235.835 20.632  ?       ?       0.000000       20.63193 
1 1 1 -18 13  1  o 59.607  26.355  -1.9928   7.4671  -1.9928   7.4671  0.0000    0.0000  59.607  26.355  ?       ?       0.000000       26.35502 
1 1 1 -18 13  2  o 169.248 16.340  35.334    6.5936  38.927    9.8582  32.426    8.8696  175.717 23.853  160.181 23.646  15.53639       33.58740 
1 1 1 -18 13  3  o 375.009 20.109  173.701   18.139  202.631   28.980  155.067   23.259  399.555 30.268  350.698 27.696  48.85733       41.02679 
1 1 1 -18 13  4  o 220.206 21.357  60.484    11.211  0.0000    0.0000  60.484    11.211  ?       ?       220.206 21.357  0.000000       21.35652 
1 1 1 -18 13  5  o 299.634 13.974  109.819   10.081  102.547   14.450  116.714   14.070  287.153 20.988  307.206 19.065  -20.05353      28.35449 
1 1 1 -18 13  6  o 213.725 16.041  56.311    8.2164  66.393    12.082  47.635    11.207  230.163 22.010  193.741 24.508  36.42241       32.94050 
1 1 1 -18 13  7  o 181.511 16.183  40.765    7.0171  42.692    11.090  39.479    9.0619  182.468 25.901  176.911 21.669  5.557098       33.76995 
1 1 1 -18 13  8  o 484.117 26.764  298.335   31.159  298.335   31.159  0.0000    0.0000  484.117 26.764  ?       ?       0.000000       26.76362 
1 1 1 -18 13  9  o 66.292  25.380  4.0700    5.6758  0.4750    8.1618  7.4365    7.8982  66.361  28.460  82.277  30.261  -15.91673      41.54108 
1 1 1 -18 13  10 f 113.905 27.700  17.293    7.5427  25.361    15.005  14.565    8.7251  133.862 41.837  104.518 31.769  29.34364       52.53166 
1 1 1 -18 13  11 o 338.255 24.963  146.553   20.242  167.133   34.567  135.814   24.970  343.621 42.578  318.964 32.898  24.65692       53.80698 
1 1 1 -18 13  12 o 110.574 23.752  16.105    6.1514  14.536    8.7893  17.611    8.6121  103.751 31.953  113.583 30.686  -9.832001      44.30167 
1 1 1 -18 13  13 o 247.547 21.790  78.171    12.890  68.934    16.829  91.282    20.049  225.794 31.747  259.385 32.745  -33.59145      45.60812 
1 1 1 -18 13  14 o 114.963 32.623  18.358    9.4726  18.358    9.4726  0.0000    0.0000  114.963 32.623  ?       ?       0.000000       32.62287 
1 1 1 -18 14  1  o 327.842 22.359  133.589   17.591  157.398   24.515  108.321   25.256  352.601 29.056  287.772 37.224  64.82947       47.22147 
1 1 1 -18 14  2  o 497.904 20.603  306.498   24.712  324.547   34.985  288.523   34.913  506.816 28.710  476.402 30.515  30.41376       41.89788 
1 1 1 -18 14  3  o 300.823 18.364  111.695   13.274  108.618   20.770  113.819   17.257  291.419 29.948  301.408 23.912  -9.988739      38.32277 
1 1 1 -18 14  4  o 75.253  29.837  4.3563    8.0667  0.7779    10.884  8.7173    12.016  76.866  32.913  95.243  36.806  -18.37705      49.37577 
1 1 1 -18 14  5  f 358.898 17.256  158.780   14.908  136.633   25.620  170.118   18.331  323.890 33.235  369.903 20.608  -46.01331      39.10580 
1 1 1 -18 14  6  o 693.328 24.925  605.747   41.653  617.635   58.966  593.905   58.848  685.074 35.776  670.656 36.483  14.41785       51.09718 
1 1 1 -18 14  7  o 250.215 23.911  79.406    14.269  79.406    14.269  0.0000    0.0000  250.215 23.911  ?       ?       0.000000       23.91130 
1 1 1 -18 14  8  o 302.033 15.182  112.425   11.035  113.649   17.049  111.542   14.477  299.285 23.791  298.501 20.208  0.7835999      31.21490 
1 1 1 -18 14  9  o 271.591 15.082  91.027    9.8505  88.715    13.415  93.732    14.511  265.360 21.113  272.164 22.280  -6.804169      30.69473 
1 1 1 -18 14  10 o 115.134 33.024  18.114    9.6560  0.0000    0.0000  18.114    9.6560  ?       ?       115.134 33.024  0.000000       33.02427 
1 1 1 -18 14  11 o 125.590 23.402  20.621    6.8346  16.158    9.5189  25.371    9.8194  108.747 33.208  136.479 30.563  -27.73153      45.13184 
1 1 1 -18 14  12 o 223.560 20.882  63.534    11.140  65.333    15.325  61.518    16.223  221.507 29.381  212.623 32.646  8.884048       43.92057 
1 1 1 -18 15  1  o 207.269 17.279  53.077    8.5678  56.693    11.271  48.126    13.187  212.695 22.279  193.242 29.175  19.45271       36.70847 
1 1 1 -18 15  2  o 96.187  30.738  11.691    8.0592  8.7792    12.512  13.756    10.536  96.443  37.480  104.910 35.240  -8.466507      51.44484 
1 1 1 -18 15  3  o 100.607 40.421  8.3934    15.002  0.0000    0.0000  8.3934    15.002  ?       ?       100.607 40.421  0.000000       40.42084 
1 1 1 -18 15  4  o 301.495 17.940  112.457   12.999  112.024   16.573  113.147   20.956  298.518 23.178  296.329 29.691  2.188934       37.66690 
1 1 1 -18 15  5  o 227.628 16.509  64.081    9.0107  65.777    12.376  62.169    13.144  228.227 22.765  220.785 25.105  7.441772       33.88997 
1 1 1 -18 15  6  f 343.417 23.802  149.188   19.612  149.188   19.612  0.0000    0.0000  343.417 23.802  ?       ?       0.000000       23.80227 
1 1 1 -18 15  7  o 392.979 16.110  190.662   15.252  190.861   21.686  190.468   21.454  388.575 23.223  388.352 22.985  0.2234192      32.67410 
1 1 1 -18 15  8  o 117.789 23.499  18.087    6.4480  23.345    10.088  14.455    8.3843  130.955 32.149  104.037 31.037  26.91866       44.68569 
1 1 1 -18 15  9  o 138.431 25.427  25.153    8.1847  0.0000    0.0000  25.153    8.1847  ?       ?       138.431 25.427  0.000000       25.42685 
1 1 1 -18 15  10 o 162.298 18.661  33.278    7.1791  29.633    10.621  36.344    9.7412  147.666 30.792  166.955 24.930  -19.28940      39.61918 
1 1 1 -18 15  11 o 131.542 23.412  22.608    7.1624  22.031    11.087  23.021    9.3832  125.176 35.215  129.766 30.474  -4.589668      46.57021 
1 1 1 -18 16  1  f 188.496 19.226  44.308    8.6270  48.476    12.798  40.838    11.679  193.904 28.162  177.696 28.163  16.20811       39.82726 
1 1 1 -18 16  2  o 287.509 24.739  104.506   17.005  0.0000    0.0000  104.506   17.005  ?       ?       287.509 24.739  0.000000       24.73874 
1 1 1 -18 16  3  o 101.529 25.761  13.510    6.3236  2.7363    8.0949  30.380    10.129  71.170  29.280  152.193 28.618  -81.02315      40.94242 
1 1 1 -18 16  4  o 301.083 18.709  112.702   13.532  102.441   20.547  120.561   17.983  280.111 30.896  308.398 24.350  -28.28763      39.33836 
1 1 1 -18 16  5  o 336.129 20.825  141.541   16.816  141.541   16.816  0.0000    0.0000  336.129 20.825  ?       ?       0.000000       20.82454 
1 1 1 -18 16  6  o 196.157 15.655  47.673    7.3521  53.132    9.3096  38.624    11.985  205.966 18.934  170.524 30.218  35.44209       35.65980 
1 1 1 -18 16  7  o 183.056 16.471  41.722    7.2015  56.099    10.210  27.485    10.160  210.923 20.300  142.935 30.379  67.98874       36.53698 
1 1 1 -18 16  8  o 246.855 23.133  77.867    13.626  0.0000    0.0000  77.867    13.626  ?       ?       246.855 23.133  0.000000       23.13311 
1 1 1 -18 16  9  o 145.664 20.495  27.123    7.0085  39.159    10.830  18.451    9.1931  172.445 26.889  115.918 31.866  56.52692       41.69484 
1 1 1 -18 17  1  o 410.836 28.975  216.748   28.555  0.0000    0.0000  216.748   28.555  ?       ?       410.836 28.975  0.000000       28.97513 
1 1 1 -18 17  2  o 310.431 18.394  119.647   13.723  126.692   21.587  114.869   17.778  313.292 28.865  300.834 24.696  12.45782       37.98794 
1 1 1 -18 17  3  o 174.680 17.910  38.114    7.4462  26.127    11.855  45.924    9.5692  137.991 35.412  190.721 21.137  -52.73000      41.24041 
1 1 1 -18 17  4  o 94.977  28.967  11.787    7.2458  11.787    7.2458  0.0000    0.0000  94.977  28.967  ?       ?       0.000000       28.96724 
1 1 1 -18 17  5  o 239.534 16.786  71.245    9.6460  69.723    12.700  73.318    14.828  234.268 22.741  238.397 26.195  -4.129028      34.68948 
1 1 1 -18 17  6  f 125.567 19.990  20.158    5.8569  17.762    7.5268  23.836    9.3249  115.260 27.445  132.938 29.794  -17.67768      40.50791 
1 1 1 -18 17  7  o 97.395  34.601  11.868    10.214  0.0000    0.0000  11.868    10.214  ?       ?       97.395  34.601  0.000000       34.60113 
1 1 1 -18 17  8  o 128.337 22.463  21.377    6.7063  15.705    9.1631  27.919    9.8416  107.461 32.534  144.031 29.301  -36.57014      43.78411 
1 1 1 -18 18  1  o 90.847  24.705  10.782    5.5603  13.335    7.9893  8.3835    7.7433  100.670 30.358  84.764  30.125  15.90575       42.76829 
1 1 1 -18 18  2  o 258.927 14.376  82.514    8.9512  98.100    12.770  67.458    12.551  280.457 18.972  230.622 22.842  49.83467       29.69278 
1 1 1 -18 18  3  o 316.567 24.606  127.771   18.658  127.771   18.658  0.0000    0.0000  316.567 24.606  ?       ?       0.000000       24.60628 
1 1 1 -18 18  4  o 288.845 16.349  103.435   11.354  97.550    15.739  109.820   16.396  276.449 23.814  293.747 23.310  -17.29800      33.32396 
1 1 1 -18 18  5  o 173.627 16.707  37.650    6.9169  32.960    8.7620  45.406    11.268  159.796 23.406  186.899 25.648  -27.10251      34.72270 
1 1 1 -18 18  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 19  1  o 170.644 16.839  36.319    6.8471  34.979    8.9780  38.183    10.586  165.126 23.156  171.185 26.467  -6.058899      35.16711 
1 1 1 -18 19  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 19  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 19  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 20  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -18 20  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -23 5  o 325.932 20.055  136.484   15.705  130.591   18.646  150.865   29.131  313.850 24.811  318.362 38.694  -4.512421      45.96529 
1 1 1 -17 -23 6  o 64.119  22.555  4.9248    4.3315  4.9248    4.3315  0.0000    0.0000  64.119  22.555  ?       ?       0.000000       22.55489 
1 1 1 -17 -23 7  o 128.723 22.018  21.947    6.5966  19.499    7.6110  29.337    13.225  118.596 27.167  138.345 38.294  -19.74855      46.95177 
1 1 1 -17 -23 8  f 118.555 22.026  18.688    6.0723  23.082    7.3409  9.1654    10.806  130.977 24.103  88.585  34.714  42.39223       42.26124 
1 1 1 -17 -23 9  f 90.065  36.686  8.5781    12.551  0.0000    0.0000  8.5781    12.551  ?       ?       90.065  36.686  0.000000       36.68583 
1 1 1 -17 -23 10 o 112.195 22.827  16.897    5.9723  21.675    7.1221  5.5752    10.962  126.756 24.155  81.488  33.850  45.26806       41.58448 
1 1 1 -17 -23 11 o 179.766 22.217  42.491    9.4371  44.598    11.326  37.709    17.067  181.090 26.707  151.595 44.035  29.49457       51.50055 
1 1 1 -17 -23 12 o 110.576 23.734  16.568    6.1464  17.367    7.0931  14.161    12.314  111.868 26.646  100.914 37.661  10.95414       46.13402 
1 1 1 -17 -23 13 o 73.474  26.673  6.5464    6.1066  6.4795    6.1466  11.628    53.585  73.331  26.740  124.379 59.946  -51.04782      65.63950 
1 1 1 -17 -23 14 f 59.126  23.510  2.9802    5.0220  4.1949    5.6698  -1.4429   10.819  64.936  25.232  69.179  31.077  -4.242729      40.03030 
1 1 1 -17 -23 15 f 119.832 23.508  19.408    6.5580  26.643    7.8840  3.1620    11.815  140.540 24.104  78.669  33.994  61.87154       41.67212 
1 1 1 -17 -23 16 o 165.108 40.357  43.018    15.949  0.0000    0.0000  43.018    15.949  ?       ?       165.108 40.357  0.000000       40.35695 
1 1 1 -17 -22 1  o 74.198  23.523  7.2023    4.7276  5.1746    5.0990  19.620    12.618  66.946  24.363  114.559 38.566  -47.61282      45.61680 
1 1 1 -17 -22 2  o 200.104 31.083  55.946    14.529  0.0000    0.0000  55.946    14.529  ?       ?       200.104 31.083  0.000000       31.08274 
1 1 1 -17 -22 3  o 111.118 20.671  16.253    5.3412  16.511    6.4278  15.676    9.6006  110.246 24.758  104.690 33.559  5.555626       41.70267 
1 1 1 -17 -22 4  o 59.030  22.562  3.4387    4.4808  3.2624    4.9186  4.2992    10.865  59.935  23.440  79.335  33.379  -19.39991      40.78666 
1 1 1 -17 -22 5  o 173.359 25.685  40.318    10.425  40.318    10.425  0.0000    0.0000  173.359 25.685  ?       ?       0.000000       25.68492 
1 1 1 -17 -22 6  o 130.817 15.122  21.582    4.6880  25.288    5.2457  6.8823    10.448  141.535 15.611  83.641  33.688  57.89371       37.12928 
1 1 1 -17 -22 7  o 125.790 16.785  20.160    4.9703  22.613    5.4338  7.5931    12.299  133.119 17.318  88.616  36.232  44.50304       40.15823 
1 1 1 -17 -22 8  o 90.409  36.104  8.8466    11.894  0.0000    0.0000  8.8466    11.894  ?       ?       90.409  36.104  0.000000       36.10396 
1 1 1 -17 -22 9  o 220.111 21.246  62.622    11.150  59.547    14.498  67.073    17.445  208.383 29.655  217.057 34.439  -8.674011      45.44706 
1 1 1 -17 -22 10 o 273.500 19.798  95.665    12.984  95.655    20.107  95.671    17.004  261.643 32.533  267.558 26.680  -5.915192      42.07369 
1 1 1 -17 -22 11 o 75.547  24.751  7.3861    5.2056  8.5097    5.9526  3.7332    10.733  80.541  26.471  78.159  33.045  2.382721       42.34040 
1 1 1 -17 -22 12 o 76.792  26.971  7.3742    6.1922  7.3742    6.1922  0.0000    0.0000  76.792  26.971  ?       ?       0.000000       26.97140 
1 1 1 -17 -22 13 o 189.554 21.330  46.736    9.5920  53.945    12.537  36.559    14.896  199.998 26.626  154.163 39.763  45.83514       47.85458 
1 1 1 -17 -22 14 o 54.219  23.005  0.8963    5.2326  1.3302    6.1412  -0.2535   9.9961  58.983  24.970  68.939  30.487  -9.956238      39.40718 
1 1 1 -17 -22 15 o 104.688 50.632  -14.7011  39.051  0.0000    0.0000  -14.7011  39.051  ?       ?       104.688 50.632  0.000000       50.63212 
1 1 1 -17 -22 16 o 42.063  19.457  -3.2313   4.6577  -5.2827   5.6078  1.3318    8.3636  43.618  20.555  66.466  28.660  -22.84781      35.26944 
1 1 1 -17 -22 17 o 141.056 17.883  25.609    5.9533  24.052    6.7878  30.801    12.393  134.794 21.587  142.794 35.971  -7.999344      41.95097 
1 1 1 -17 -22 18 o 87.745  24.665  10.575    5.4412  10.575    5.4412  0.0000    0.0000  87.745  24.665  ?       ?       0.000000       24.66515 
1 1 1 -17 -22 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -21 1  o 112.309 38.151  18.443    12.349  0.0000    0.0000  18.443    12.349  ?       ?       112.309 38.151  0.000000       38.15111 
1 1 1 -17 -21 2  o 119.882 20.678  18.775    5.7685  20.919    6.7496  12.966    11.110  125.592 23.112  98.762  35.959  26.82971       42.74591 
1 1 1 -17 -21 3  o 125.379 15.584  19.846    4.6157  20.088    5.0601  18.644    11.263  125.597 17.134  113.662 36.340  11.93457       40.17644 
1 1 1 -17 -21 4  o 240.488 29.526  78.352    16.783  78.352    16.783  0.0000    0.0000  240.488 29.526  ?       ?       0.000000       29.52618 
1 1 1 -17 -21 5  o 115.153 21.419  17.388    5.7356  22.592    6.5930  1.1922    11.631  131.603 21.492  76.812  33.456  54.79095       39.76439 
1 1 1 -17 -21 6  o 170.522 19.923  37.262    8.0474  40.993    10.092  30.748    13.335  176.573 24.320  144.498 37.799  32.07524       44.94737 
1 1 1 -17 -21 7  o 77.644  28.491  7.0191    6.9948  0.0000    0.0000  7.0191    6.9948  ?       ?       77.644  28.491  0.000000       28.49091 
1 1 1 -17 -21 8  o 105.584 18.200  14.359    4.4717  15.926    5.0192  8.3287    9.8463  110.865 19.462  86.545  33.352  24.32079       38.61524 
1 1 1 -17 -21 9  f 58.582  20.533  3.9729    3.5875  2.4619    4.1934  8.0983    6.9288  54.803  21.580  80.851  28.519  -26.04873      35.76370 
1 1 1 -17 -21 10 o 251.339 20.016  80.538    12.045  88.115    16.726  72.375    17.361  257.255 27.350  228.870 32.318  28.38589       42.33718 
1 1 1 -17 -21 11 o 151.108 26.546  30.682    9.3309  30.682    9.3309  0.0000    0.0000  151.108 26.546  ?       ?       0.000000       26.54555 
1 1 1 -17 -21 12 f 219.348 17.551  60.734    9.2166  67.221    14.358  56.189    12.020  224.420 27.045  206.705 24.566  17.71516       36.53676 
1 1 1 -17 -21 13 o 130.366 21.887  22.286    6.6448  28.379    8.3092  11.479    11.067  146.162 24.408  95.348  35.678  50.81390       43.22825 
1 1 1 -17 -21 14 o 119.290 35.713  20.788    11.086  0.0000    0.0000  20.788    11.086  ?       ?       119.290 35.713  0.000000       35.71279 
1 1 1 -17 -21 15 o 250.026 16.615  78.668    9.9723  82.428    12.020  70.365    17.863  253.839 19.769  222.456 34.366  31.38287       39.64685 
1 1 1 -17 -21 16 o 94.320  21.025  11.816    4.6652  8.2999    5.5092  20.728    8.7708  79.316  25.421  121.178 30.113  -41.86182      39.40820 
1 1 1 -17 -21 17 o 161.309 19.635  33.629    7.4893  33.629    7.4893  0.0000    0.0000  161.309 19.635  ?       ?       0.000000       19.63488 
1 1 1 -17 -21 18 o 147.361 17.147  27.751    5.9864  29.537    6.7948  21.560    12.654  151.139 19.043  118.416 38.576  32.72372       43.02059 
1 1 1 -17 -21 19 o 188.551 17.203  45.329    7.7447  47.879    8.5164  33.138    18.619  193.033 18.501  138.148 46.846  54.88527       50.36688 
1 1 1 -17 -21 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -21 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -20 1  f 119.494 18.464  18.318    5.1552  21.112    5.8451  8.5299    10.938  128.040 19.526  89.068  34.919  38.97129       40.00751 
1 1 1 -17 -20 2  o 148.225 17.057  27.764    5.9927  26.433    7.6431  29.887    9.6552  142.043 23.079  148.718 27.917  -6.674835      36.22158 
1 1 1 -17 -20 3  o 140.254 62.918  26.265    44.175  26.265    44.175  0.0000    0.0000  140.254 62.918  ?       ?       0.000000       62.91817 
1 1 1 -17 -20 4  o 200.123 16.936  50.265    8.1056  49.849    8.3292  57.716    35.219  199.025 17.513  172.905 63.847  26.12054       66.20535 
1 1 1 -17 -20 5  o 78.870  18.855  8.1085    3.5413  4.5964    4.1120  18.193    6.9678  62.829  21.986  116.572 25.472  -53.74340      33.64804 
1 1 1 -17 -20 6  o 75.927  30.405  4.9149    8.4590  0.0000    0.0000  4.9149    8.4590  ?       ?       75.927  30.405  0.000000       30.40454 
1 1 1 -17 -20 7  o 157.053 23.119  32.082    8.5040  -19.3252  51.999  33.495    8.6200  122.342 58.987  160.649 22.871  -38.30653      63.26527 
1 1 1 -17 -20 8  o 212.369 19.932  57.271    10.100  68.606    13.683  43.701    14.971  229.415 25.114  175.421 36.538  53.99452       44.33732 
1 1 1 -17 -20 9  o 219.585 14.266  59.758    7.5222  64.105    9.9406  53.936    11.506  225.551 18.415  203.906 23.821  21.64497       30.10967 
1 1 1 -17 -20 10 o 228.248 19.456  65.978    10.619  65.978    10.619  0.0000    0.0000  228.248 19.456  ?       ?       0.000000       19.45650 
1 1 1 -17 -20 11 o 63.563  21.911  4.7941    4.0769  4.8286    4.6073  4.6698    8.7520  65.038  23.224  76.067  30.763  -11.02819      38.54506 
1 1 1 -17 -20 12 o 111.853 17.049  15.931    4.4585  15.280    5.4335  17.273    7.8003  107.924 21.608  112.259 28.680  -4.334831      35.90892 
1 1 1 -17 -20 13 o 103.309 29.899  14.690    7.8816  0.0000    0.0000  14.690    7.8816  ?       ?       103.309 29.899  0.000000       29.89882 
1 1 1 -17 -20 14 o 149.854 15.659  28.205    5.5817  28.811    6.3839  26.239    11.502  150.592 17.910  135.036 34.996  15.55608       39.31279 
1 1 1 -17 -20 15 o 102.387 20.058  13.703    4.7807  15.126    5.3992  8.5368    10.286  107.114 21.625  87.639  34.004  19.47455       40.29760 
1 1 1 -17 -20 16 o 110.584 21.966  16.164    5.6575  16.164    5.6575  0.0000    0.0000  110.584 21.966  ?       ?       0.000000       21.96551 
1 1 1 -17 -20 17 o 150.440 15.905  28.547    5.6895  30.874    7.0000  24.018    9.7662  155.101 19.097  130.239 31.424  24.86142       36.77158 
1 1 1 -17 -20 18 o 105.855 21.745  14.884    5.3711  17.478    6.0641  5.4395    11.571  114.490 22.741  83.081  34.665  31.40929       41.45873 
1 1 1 -17 -20 19 f 172.139 33.333  42.578    13.352  0.0000    0.0000  42.578    13.352  ?       ?       172.139 33.333  0.000000       33.33348 
1 1 1 -17 -20 20 f 169.893 21.063  37.773    8.4543  27.742    10.832  53.410    13.524  137.684 33.014  195.712 29.541  -58.02786      44.30116 
1 1 1 -17 -20 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -20 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -19 1  o 129.882 18.434  21.489    5.6182  17.683    6.8808  29.101    9.7311  115.037 25.450  146.910 28.465  -31.87308      38.18323 
1 1 1 -17 -19 2  o 68.895  21.316  6.0335    3.9062  5.2630    4.3152  9.5294    9.1915  66.210  22.551  89.309  32.678  -23.09856      39.70378 
1 1 1 -17 -19 3  o 77.761  18.812  7.8528    3.4929  7.9227    3.5447  5.5109    20.513  78.082  18.989  102.872 44.622  -24.78967      48.49431 
1 1 1 -17 -19 4  f 120.688 31.037  19.966    9.0938  24.584    47.104  19.787    9.2682  145.729 65.203  119.979 31.574  25.74985       72.44518 
1 1 1 -17 -19 5  o 110.339 19.422  15.638    4.9849  14.547    6.0398  17.969    8.8284  104.839 24.333  114.638 31.111  -9.799355      39.49654 
1 1 1 -17 -19 6  o 287.566 21.383  104.744   14.739  162.786   59.612  100.965   15.211  274.319 82.968  281.559 22.567  -7.239532      85.98231 
1 1 1 -17 -19 7  o 140.572 18.814  25.053    6.2249  28.184    7.8650  19.803    10.185  147.692 22.790  119.663 33.783  28.02868       40.75124 
1 1 1 -17 -19 8  o 226.323 20.036  64.659    10.834  66.094    14.987  63.089    15.681  224.137 28.328  217.389 30.734  6.748184       41.79810 
1 1 1 -17 -19 9  o 94.829  25.650  11.941    6.0130  11.941    6.0130  0.0000    0.0000  94.829  25.650  ?       ?       0.000000       25.65038 
1 1 1 -17 -19 10 o 139.554 20.056  24.868    6.5634  33.204    8.1798  9.7998    10.998  160.977 21.591  93.355  35.427  67.62197       41.48849 
1 1 1 -17 -19 11 o 225.444 20.614  64.420    11.096  67.292    15.017  60.966    16.466  226.006 28.129  211.548 33.343  14.45824       43.62328 
1 1 1 -17 -19 12 o 97.269  31.333  12.566    8.3623  0.0000    0.0000  12.566    8.3623  ?       ?       97.269  31.333  0.000000       31.33317 
1 1 1 -17 -19 13 o 275.045 18.084  94.845    11.941  85.349    19.353  100.684   15.175  250.634 32.767  280.549 22.596  -29.91438      39.80239 
1 1 1 -17 -19 14 o 400.740 23.770  206.495   22.893  222.419   27.304  168.795   42.011  411.584 27.638  321.637 56.144  89.94684       62.57768 
1 1 1 -17 -19 15 f 185.494 29.149  46.343    12.623  46.343    12.623  0.0000    0.0000  185.494 29.149  ?       ?       0.000000       29.14851 
1 1 1 -17 -19 16 o 94.058  26.243  11.938    6.1841  17.021    7.7320  2.9147    10.303  111.308 28.616  76.427  32.347  34.88013       43.18824 
1 1 1 -17 -19 17 o 122.722 26.360  20.395    7.5770  23.002    9.1174  14.577    13.622  128.729 29.909  105.136 39.533  23.59240       49.57233 
1 1 1 -17 -19 18 o 150.679 41.173  34.820    15.400  0.0000    0.0000  34.820    15.400  ?       ?       150.679 41.173  0.000000       41.17250 
1 1 1 -17 -19 19 o 69.523  26.548  5.0582    6.1999  8.2653    7.5702  -1.4752   10.805  81.898  29.703  69.908  31.257  11.98920       43.11898 
1 1 1 -17 -19 20 o 218.178 21.101  61.666    10.976  74.604    16.212  50.717    14.915  233.039 29.474  187.893 34.136  45.14658       45.09951 
1 1 1 -17 -19 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -19 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -19 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -18 1  o 335.333 25.145  144.496   20.208  156.333   26.744  128.743   30.851  341.810 32.811  298.816 44.088  42.99377       54.95750 
1 1 1 -17 -18 2  o 325.930 23.511  135.255   18.376  135.255   18.376  0.0000    0.0000  325.930 23.511  ?       ?       0.000000       23.51126 
1 1 1 -17 -18 3  o 250.044 17.895  77.964    10.731  83.582    16.623  73.951    14.051  253.558 27.600  240.137 24.583  13.42094       36.96083 
1 1 1 -17 -18 4  o 145.803 13.055  26.237    4.5469  26.781    5.3115  24.746    8.7965  146.753 15.212  136.664 27.612  10.08835       31.52524 
1 1 1 -17 -18 5  o 360.173 27.384  167.342   23.633  0.0000    0.0000  167.342   23.633  ?       ?       360.173 27.384  0.000000       27.38377 
1 1 1 -17 -18 6  o 293.317 20.772  108.107   14.614  103.485   21.899  111.818   19.622  278.721 33.196  293.724 28.010  -15.00232      43.43452 
1 1 1 -17 -18 7  o 222.088 19.375  61.832    10.284  59.057    13.915  65.173    15.268  212.995 27.716  223.136 29.030  -10.14091      40.13642 
1 1 1 -17 -18 8  o 85.885  19.389  9.5288    3.9248  9.5288    3.9248  0.0000    0.0000  85.885  19.389  ?       ?       0.000000       19.38929 
1 1 1 -17 -18 9  o 259.763 15.626  83.422    9.7542  82.056    11.892  86.229    17.051  256.007 19.385  257.723 27.846  -1.716217      33.92905 
1 1 1 -17 -18 10 o 270.440 20.805  92.058    13.479  102.558   19.738  82.882    18.452  279.835 29.668  250.285 31.214  29.54996       43.06387 
1 1 1 -17 -18 11 o 161.272 27.370  34.197    10.276  0.0000    0.0000  34.197    10.276  ?       ?       161.272 27.370  0.000000       27.36962 
1 1 1 -17 -18 12 o 146.051 17.726  26.830    6.1223  36.491    8.6822  17.276    8.6345  169.074 21.775  112.908 30.820  56.16660       37.73640 
1 1 1 -17 -18 13 o 207.241 18.036  53.785    8.9339  67.798    14.968  46.031    11.135  227.577 27.821  188.447 25.098  39.12964       37.46889 
1 1 1 -17 -18 14 o 306.691 34.716  127.869   25.254  127.869   25.254  0.0000    0.0000  306.691 34.716  ?       ?       0.000000       34.71650 
1 1 1 -17 -18 15 o 297.824 26.625  115.531   18.942  102.824   21.894  153.356   37.775  275.013 33.678  315.292 51.395  -40.27893      61.44633 
1 1 1 -17 -18 16 o 194.920 22.206  48.814    10.264  53.803    13.615  42.248    15.620  200.763 28.925  171.188 38.705  29.57460       48.31880 
1 1 1 -17 -18 17 o 74.883  28.149  6.0519    6.9056  11.841    8.5401  -4.8830   11.737  94.643  31.726  68.992  31.534  25.65129       44.73213 
1 1 1 -17 -18 18 o 91.688  36.837  8.4763    12.459  117.554   107.351 6.9869    12.544  174.227 84.188  89.048  36.521  85.17854       91.76809 
1 1 1 -17 -18 19 f 282.401 19.762  101.574   13.389  100.239   16.581  104.075   22.696  276.161 25.145  271.015 35.543  5.145752       43.53826 
1 1 1 -17 -18 20 o 245.340 18.770  76.543    11.033  76.358    13.379  76.936    19.508  241.878 23.195  231.286 36.116  10.59149       42.92289 
1 1 1 -17 -18 21 o 191.429 23.392  48.267    10.586  48.267    10.586  0.0000    0.0000  191.429 23.392  ?       ?       0.000000       23.39156 
1 1 1 -17 -18 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -18 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -18 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -17 1  o 138.497 13.552  23.714    4.4735  23.714    4.4735  0.0000    0.0000  138.497 13.552  ?       ?       0.000000       13.55243 
1 1 1 -17 -17 2  o 90.492  17.274  10.433    3.6362  11.136    4.6560  9.3344    5.8219  92.661  21.265  85.209  25.961  7.451355       33.55818 
1 1 1 -17 -17 3  f 375.267 19.371  175.311   17.490  180.711   22.532  167.124   27.744  377.354 24.871  356.714 32.575  20.64047       40.98426 
1 1 1 -17 -17 4  o 283.465 22.754  101.331   15.441  0.0000    0.0000  101.331   15.441  ?       ?       283.465 22.754  0.000000       22.75449 
1 1 1 -17 -17 5  o 185.113 16.777  42.548    7.4165  40.418    10.324  44.819    10.661  177.533 24.760  187.358 24.129  -9.824387      34.57270 
1 1 1 -17 -17 6  o 112.531 15.123  15.805    4.0045  13.521    4.4816  24.856    8.9198  103.038 18.704  137.480 27.830  -34.44221      33.53170 
1 1 1 -17 -17 7  o 280.202 20.774  98.259    13.953  98.259    13.953  0.0000    0.0000  280.202 20.774  ?       ?       0.000000       20.77408 
1 1 1 -17 -17 8  o 84.302  21.906  9.2078    4.4984  7.0218    5.3461  14.509    8.3249  75.854  25.093  104.773 30.844  -28.91925      39.76184 
1 1 1 -17 -17 9  o 176.263 18.559  38.856    7.7791  41.830    10.201  34.723    12.026  180.960 23.935  161.210 32.028  19.75012       39.98357 
1 1 1 -17 -17 10 o 147.336 31.210  29.026    10.756  0.0000    0.0000  29.026    10.756  ?       ?       147.336 31.210  0.000000       31.21045 
1 1 1 -17 -17 11 o 104.791 15.422  13.771    3.7850  13.649    4.3864  14.127    7.4895  103.601 18.201  103.243 28.907  0.3573456      34.16016 
1 1 1 -17 -17 12 o 436.018 19.483  236.923   20.457  240.822   30.955  233.899   27.258  430.545 29.967  427.551 26.538  2.994080       40.02904 
1 1 1 -17 -17 13 o 47.685  21.619  -2.7193   5.3774  -5.6151   6.7337  2.3783    8.9340  49.527  23.075  72.739  30.413  -23.21201      38.17611 
1 1 1 -17 -17 14 f 91.632  27.691  10.987    6.6423  10.651    6.8475  16.332    27.335  90.568  28.255  126.978 53.153  -36.41048      60.19599 
1 1 1 -17 -17 15 o 104.720 24.081  14.446    5.9608  12.196    7.1328  19.655    10.854  95.959  28.627  119.303 35.244  -23.34415      45.40493 
1 1 1 -17 -17 16 o 128.764 20.759  21.302    6.2339  26.154    7.5254  10.691    11.129  142.203 22.681  95.708  35.785  46.49497       42.36778 
1 1 1 -17 -17 17 o 226.810 32.352  69.687    17.214  0.0000    0.0000  69.687    17.214  ?       ?       226.810 32.352  0.000000       32.35214 
1 1 1 -17 -17 18 o 350.178 20.272  155.191   17.065  160.552   21.941  146.980   27.151  350.981 26.080  326.412 35.000  24.56927       43.64815 
1 1 1 -17 -17 19 o 115.629 24.578  17.848    6.6494  15.774    7.9750  22.578    12.044  106.961 29.786  124.789 37.191  -17.82732      47.64887 
1 1 1 -17 -17 20 o 326.902 42.694  159.999   32.890  159.999   32.890  0.0000    0.0000  326.902 42.694  ?       ?       0.000000       42.69354 
1 1 1 -17 -17 21 o 93.669  27.476  12.001    6.6164  16.379    9.3545  7.6181    9.3594  107.378 32.945  83.427  32.417  23.95125       46.21976 
1 1 1 -17 -17 22 o 88.200  27.541  10.568    6.5043  12.305    8.9681  8.6414    9.4476  94.854  32.505  85.663  32.757  9.191010       46.14765 
1 1 1 -17 -17 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -17 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -17 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -16 1  o 115.466 11.014  16.375    3.0330  18.111    3.7680  13.182    5.1118  121.074 13.099  101.041 21.609  20.03287       25.26951 
1 1 1 -17 -16 2  o 256.267 18.688  81.576    11.483  76.167    17.274  85.859    15.370  242.205 30.194  260.237 24.762  -18.03242      39.04953 
1 1 1 -17 -16 3  o 224.972 15.748  62.401    8.4991  0.0000    0.0000  62.401    8.4991  ?       ?       224.972 15.748  0.000000       15.74760 
1 1 1 -17 -16 4  o 143.132 15.557  25.405    5.2893  22.439    7.2356  28.810    7.7516  132.163 23.540  150.685 21.953  -18.52228      32.18782 
1 1 1 -17 -16 5  o 180.954 12.731  40.137    5.5262  41.986    6.6916  36.172    9.7996  184.522 15.155  168.138 24.892  16.38385       29.14267 
1 1 1 -17 -16 6  o 242.098 28.149  75.236    16.146  75.236    16.146  0.0000    0.0000  242.098 28.149  ?       ?       0.000000       28.14864 
1 1 1 -17 -16 7  o 355.901 22.314  158.437   19.077  149.902   28.377  165.475   25.769  337.470 35.354  358.778 30.025  -21.30753      46.38298 
1 1 1 -17 -16 8  o 213.679 14.534  56.130    7.4531  53.425    8.8669  62.640    13.758  207.482 17.876  221.498 26.238  -14.01601      31.74817 
1 1 1 -17 -16 9  o 300.950 20.559  112.894   14.848  0.0000    0.0000  112.894   14.848  ?       ?       300.950 20.559  0.000000       20.55915 
1 1 1 -17 -16 10 o 327.416 18.942  132.975   14.909  134.030   26.846  132.505   17.927  318.343 35.536  324.780 23.012  -6.436859      42.33673 
1 1 1 -17 -16 11 o 398.121 20.671  197.517   19.800  219.930   36.857  188.424   23.476  405.536 38.091  385.805 25.344  19.73129       45.75203 
1 1 1 -17 -16 12 o 156.821 19.927  30.978    7.3745  31.087    10.769  30.881    10.119  153.279 30.176  153.497 28.351  -0.2175293     41.40519 
1 1 1 -17 -16 13 o 195.065 30.099  49.933    13.719  49.933    13.719  0.0000    0.0000  195.065 30.099  ?       ?       0.000000       30.09941 
1 1 1 -17 -16 14 o 135.367 23.409  23.639    7.3735  17.865    9.8799  30.899    11.078  115.092 33.524  151.960 31.241  -36.86800      45.82397 
1 1 1 -17 -16 15 o 136.020 23.813  23.962    7.5351  26.848    10.039  20.238    11.404  141.560 30.289  121.486 36.186  20.07412       47.18904 
1 1 1 -17 -16 16 o 148.879 35.197  30.655    12.450  0.0000    0.0000  30.655    12.450  ?       ?       148.879 35.197  0.000000       35.19680 
1 1 1 -17 -16 17 o 105.542 27.115  14.892    6.9455  17.488    9.1235  11.315    10.711  113.227 31.977  96.770  35.297  16.45702       47.62774 
1 1 1 -17 -16 18 o 60.188  24.252  2.4939    5.4177  -0.4480   8.1240  4.8499    7.2703  63.872  27.888  72.888  28.500  -9.016514      39.87450 
1 1 1 -17 -16 19 f 349.007 42.188  176.507   34.827  176.507   34.827  0.0000    0.0000  349.007 42.188  ?       ?       0.000000       42.18815 
1 1 1 -17 -16 20 o 205.992 19.169  53.840    9.4237  62.244    15.216  48.610    12.003  214.379 30.238  191.408 26.700  22.97101       40.33853 
1 1 1 -17 -16 21 o 61.152  24.590  2.8234    5.5574  -0.7437   7.0632  8.6201    9.0041  58.582  25.778  85.615  32.152  -27.03281      41.20960 
1 1 1 -17 -16 22 o 107.830 33.201  16.563    9.4900  0.0000    0.0000  16.563    9.4900  ?       ?       107.830 33.201  0.000000       33.20084 
1 1 1 -17 -16 23 o 268.476 18.682  91.855    12.034  90.793    15.034  93.748    20.074  262.521 23.986  257.627 33.034  4.893829       40.82381 
1 1 1 -17 -16 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -16 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -16 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -15 1  o 156.589 13.594  30.158    5.0881  32.830    8.1595  28.457    6.5086  161.311 21.486  150.954 18.228  10.35660       28.17589 
1 1 1 -17 -15 2  o 352.549 30.333  159.403   25.567  0.0000    0.0000  159.403   25.567  ?       ?       352.549 30.333  0.000000       30.33308 
1 1 1 -17 -15 3  o 257.409 19.460  82.223    12.004  96.022    67.442  81.771    12.199  226.412 87.279  256.558 19.849  -30.14626      89.50758 
1 1 1 -17 -15 4  o 166.414 10.788  33.796    4.3109  33.620    5.9136  33.995    6.2976  165.152 14.995  165.860 15.923  -0.7087860     21.87185 
1 1 1 -17 -15 5  o 464.555 46.163  294.383   51.089  294.383   51.089  0.0000    0.0000  464.555 46.163  ?       ?       0.000000       46.16275 
1 1 1 -17 -15 6  o 125.923 14.996  19.651    4.4694  16.265    6.0147  23.825    6.6786  112.485 22.927  137.365 20.788  -24.88027      30.94794 
1 1 1 -17 -15 7  o 227.366 13.062  63.219    7.1398  62.427    9.7526  64.134    10.481  224.594 18.141  227.306 19.281  -2.711945      26.47321 
1 1 1 -17 -15 8  o 146.834 20.676  27.155    7.1269  0.0000    0.0000  27.155    7.1269  ?       ?       146.834 20.676  0.000000       20.67634 
1 1 1 -17 -15 9  o 117.804 17.830  17.430    4.9127  17.487    6.8514  17.369    7.0480  116.109 25.169  115.535 25.909  0.5733795      36.12117 
1 1 1 -17 -15 10 o 349.157 22.336  152.215   18.730  147.266   28.229  156.108   25.033  335.209 35.416  349.047 29.997  -13.83829      46.41288 
1 1 1 -17 -15 11 o 163.379 18.760  33.338    7.2656  33.553    10.216  33.119    10.335  161.069 27.243  159.794 27.798  1.275314       38.92186 
1 1 1 -17 -15 12 o 231.185 20.094  66.679    11.104  66.679    11.104  0.0000    0.0000  231.185 20.094  ?       ?       0.000000       20.09369 
1 1 1 -17 -15 13 o 144.234 16.937  25.932    5.7855  26.811    6.9560  23.959    10.421  145.713 20.326  133.635 32.596  12.07768       38.41393 
1 1 1 -17 -15 14 o 52.504  22.084  0.6668    4.7537  -0.0118   5.6847  2.2447    8.6684  55.237  23.721  71.997  30.020  -16.75952      38.26055 
1 1 1 -17 -15 15 o 312.094 29.652  126.241   22.074  0.0000    0.0000  126.241   22.074  ?       ?       312.094 29.652  0.000000       29.65232 
1 1 1 -17 -15 16 o 248.146 16.994  76.374    10.119  76.554    12.632  76.052    16.905  246.517 21.438  241.257 29.647  5.259598       36.58590 
1 1 1 -17 -15 17 o 190.863 14.924  45.068    6.8220  44.183    9.0231  46.250    10.423  187.064 20.305  190.212 23.175  -3.148392      30.81200 
1 1 1 -17 -15 18 o 212.833 20.580  57.276    10.443  57.276    10.443  0.0000    0.0000  212.833 20.580  ?       ?       0.000000       20.58002 
1 1 1 -17 -15 19 o 144.303 16.760  26.154    5.7304  26.855    7.3199  25.044    9.2098  144.450 21.656  136.328 28.882  8.122208       36.09916 
1 1 1 -17 -15 20 o 54.346  22.454  1.4366    4.7877  2.8024    5.9182  -1.1501   8.1448  62.777  25.329  62.445  27.571  0.3320999      37.44008 
1 1 1 -17 -15 21 o 78.811  32.653  4.3232    10.164  0.0000    0.0000  4.3232    10.164  ?       ?       78.811  32.653  0.000000       32.65308 
1 1 1 -17 -15 22 o 199.537 21.181  51.341    10.048  39.548    13.545  65.771    14.983  166.124 34.885  220.484 28.838  -54.35991      45.26146 
1 1 1 -17 -15 23 o 63.746  25.376  3.4448    5.8574  5.0574    7.1598  0.1815    10.185  71.992  28.243  70.604  31.016  1.387733       41.94820 
1 1 1 -17 -15 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -15 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -15 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -14 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -14 2  o 369.633 18.398  168.266   16.367  168.485   21.418  167.957   25.375  367.191 24.297  363.946 29.122  3.245148       37.92634 
1 1 1 -17 -14 3  o 165.486 14.110  33.630    5.5834  33.065    8.9538  33.990    7.1421  161.648 23.643  165.461 18.178  -3.813004      29.82328 
1 1 1 -17 -14 4  o 77.043  17.532  7.5587    3.1874  7.5587    3.1874  0.0000    0.0000  77.043  17.532  ?       ?       0.000000       17.53222 
1 1 1 -17 -14 5  o 212.421 12.682  55.096    6.4743  60.606    12.357  53.010    7.6011  219.868 23.651  207.817 15.256  12.05168       28.14478 
1 1 1 -17 -14 6  o 103.578 12.670  13.243    3.1024  15.562    3.7858  8.5025    5.4131  112.094 14.316  82.307  25.024  29.78652       28.82947 
1 1 1 -17 -14 7  o 117.975 20.783  17.637    5.7032  0.0000    0.0000  17.637    5.7032  ?       ?       117.975 20.783  0.000000       20.78287 
1 1 1 -17 -14 8  o 122.629 23.635  19.250    6.7436  -101.0623 65.269  20.548    6.7799  122.962 60.702  126.972 22.962  -4.010872      64.89984 
1 1 1 -17 -14 9  o 198.044 17.620  48.471    8.3367  40.072    12.375  55.450    11.280  175.907 30.229  210.445 22.554  -34.53740      37.71613 
1 1 1 -17 -14 10 o 100.527 18.639  12.804    4.3572  15.236    5.8842  9.8501    6.4833  108.851 23.106  88.477  27.476  20.37395       35.90048 
1 1 1 -17 -14 11 o 155.412 19.825  30.244    7.2694  30.244    7.2694  0.0000    0.0000  155.412 19.825  ?       ?       0.000000       19.82537 
1 1 1 -17 -14 12 o 87.407  24.634  9.8234    5.4202  13.490    7.1028  4.7109    8.3868  101.734 28.026  77.114  30.471  24.62038       41.40002 
1 1 1 -17 -14 13 o 328.521 20.867  134.301   16.465  131.799   25.837  136.012   21.365  317.618 34.234  327.190 27.295  -9.571869      43.78373 
1 1 1 -17 -14 14 o 147.216 30.250  28.598    10.391  0.0000    0.0000  28.598    10.391  ?       ?       147.216 30.250  0.000000       30.24971 
1 1 1 -17 -14 15 o 323.651 21.999  131.230   17.087  116.620   25.222  143.624   23.231  296.200 36.009  334.222 29.080  -38.02225      46.28480 
1 1 1 -17 -14 16 o 49.720  22.083  -1.5959   5.3013  -5.4653   6.7032  4.8655    8.6621  49.747  23.125  77.759  30.890  -28.01213      38.58693 
1 1 1 -17 -14 17 o 193.350 29.409  49.045    13.296  49.045    13.296  0.0000    0.0000  193.350 29.409  ?       ?       0.000000       29.40869 
1 1 1 -17 -14 18 o 55.656  24.763  -1.8807   6.6955  -4.7236   6.8653  53.484    30.296  51.490  23.748  180.513 59.737  -129.0228      64.28420 
1 1 1 -17 -14 19 o 158.958 18.446  31.839    6.9474  34.670    10.419  29.572    9.3222  162.040 27.624  149.782 26.762  12.25838       38.46166 
1 1 1 -17 -14 20 o 389.524 30.099  200.763   28.086  0.0000    0.0000  200.763   28.086  ?       ?       389.524 30.099  0.000000       30.09891 
1 1 1 -17 -14 21 o 339.520 26.806  150.992   21.794  152.369   95.192  150.916   22.389  200.618 90.958  338.619 27.627  -138.0005      95.06059 
1 1 1 -17 -14 22 o 44.634  20.170  -2.0557   4.6349  -0.8254   5.7643  -4.3061   7.7960  52.964  23.297  55.547  25.505  -2.582794      34.54381 
1 1 1 -17 -14 23 o 184.901 15.168  42.803    6.7114  44.736    9.0207  40.406    10.044  186.455 20.370  174.777 24.474  11.67799       31.84252 
1 1 1 -17 -14 24 o 263.729 22.987  90.898    14.490  90.898    14.490  0.0000    0.0000  263.729 22.987  ?       ?       0.000000       22.98750 
1 1 1 -17 -14 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -14 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -13 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -13 2  f 99.157  35.049  11.291    10.469  54.996    43.139  8.5560    10.791  195.371 70.898  93.088  35.146  102.2828       79.13167 
1 1 1 -17 -13 3  o 35.127  16.452  -3.4879   3.4971  -3.4879   3.4971  0.0000    0.0000  35.127  16.452  ?       ?       0.000000       16.45173 
1 1 1 -17 -13 4  o 294.371 15.285  105.941   10.826  93.400    13.355  129.971   18.487  275.011 20.257  323.340 23.850  -48.32895      31.29183 
1 1 1 -17 -13 5  o 275.940 17.433  93.476    11.554  97.919    17.717  90.189    15.240  279.429 26.583  269.126 23.698  10.30304       35.61273 
1 1 1 -17 -13 6  o 34.210  15.388  -1.2973   2.6620  -0.4990   3.5323  -2.3467   4.0499  42.634  18.505  41.227  18.719  1.407124       26.32178 
1 1 1 -17 -13 7  o 131.514 15.112  21.355    4.7112  84.488    42.840  20.582    4.7400  235.714 70.117  128.999 15.532  106.7143       71.81659 
1 1 1 -17 -13 8  o 241.174 15.944  71.307    9.2314  98.387    17.386  60.675    10.894  280.204 25.997  221.199 20.637  59.00412       33.19291 
1 1 1 -17 -13 9  o 210.747 12.212  54.157    6.1867  53.256    9.3784  54.852    8.2320  207.525 18.927  211.287 16.263  -3.761688      24.95427 
1 1 1 -17 -13 10 o 468.050 28.471  275.525   32.020  275.525   32.020  0.0000    0.0000  468.050 28.471  ?       ?       0.000000       28.47106 
1 1 1 -17 -13 11 f 102.097 18.168  13.154    4.3139  23.705    7.9035  8.6770    5.1485  136.078 24.978  82.754  24.227  53.32391       34.79729 
1 1 1 -17 -13 12 o 179.261 18.776  39.914    8.0056  44.363    11.158  35.195    11.492  187.045 25.363  164.662 30.015  22.38275       39.29559 
1 1 1 -17 -13 13 o 370.689 31.815  176.320   28.198  0.0000    0.0000  176.320   28.198  ?       ?       370.689 31.815  0.000000       31.81547 
1 1 1 -17 -13 14 o 125.325 18.416  19.728    5.4058  24.199    6.6245  10.817    9.3525  138.498 20.424  95.262  33.169  43.23622       38.95288 
1 1 1 -17 -13 15 o 87.226  23.132  9.8360    4.9502  8.9694    5.9939  11.695    8.7791  84.392  26.451  96.772  32.161  -12.37959      41.64164 
1 1 1 -17 -13 16 o 213.833 16.760  56.582    8.5831  56.534    10.290  56.692    15.560  212.541 20.300  207.598 32.079  4.943298       37.96309 
1 1 1 -17 -13 17 o 167.101 19.439  35.063    7.6958  38.007    8.1223  9.2175    24.064  173.975 19.683  116.577 49.393  57.39811       53.17037 
1 1 1 -17 -13 18 o 362.578 17.193  162.749   15.007  150.642   22.275  172.813   20.308  342.493 27.162  370.170 22.835  -27.67633      35.48506 
1 1 1 -17 -13 19 o 70.606  24.310  5.8899    5.0178  6.7814    6.0985  4.0215    8.8289  76.140  26.765  75.831  30.814  0.3084564      40.81444 
1 1 1 -17 -13 20 o 192.602 28.244  48.921    12.743  0.0000    0.0000  48.921    12.743  ?       ?       192.602 28.244  0.000000       28.24443 
1 1 1 -17 -13 21 o 418.466 23.450  224.120   23.596  244.380   40.706  213.868   28.958  413.493 41.330  401.502 30.093  11.99069       51.12501 
1 1 1 -17 -13 22 o 274.117 17.539  94.284    11.546  77.425    19.425  103.494   14.358  235.340 35.275  284.927 21.021  -49.58788      41.06318 
1 1 1 -17 -13 23 o 141.288 29.816  27.605    9.8501  27.605    9.8501  0.0000    0.0000  141.288 29.816  ?       ?       0.000000       29.81578 
1 1 1 -17 -13 24 o 123.264 21.039  19.910    6.0365  17.864    9.2708  21.416    7.9537  111.812 32.447  124.972 27.141  -13.16003      42.30138 
1 1 1 -17 -13 25 o 137.841 67.791  29.479    78.857  29.479    78.857  0.0000    0.0000  137.841 67.791  ?       ?       0.000000       67.79070 
1 1 1 -17 -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -13 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -12 1  o 286.316 13.730  99.933    9.4627  91.886    19.483  102.418   10.825  269.363 30.496  289.465 15.547  -20.10199      34.23075 
1 1 1 -17 -12 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -12 3  o 578.831 29.748  419.240   41.432  422.706   63.148  416.620   54.900  567.086 46.533  568.808 40.238  -1.722046      61.51804 
1 1 1 -17 -12 4  o 490.099 21.620  295.663   25.518  331.551   37.751  265.470   34.626  514.187 30.548  459.428 31.407  54.75827       43.81349 
1 1 1 -17 -12 5  o 244.490 17.931  73.416    10.510  73.433    16.988  73.405    13.378  240.950 29.840  243.121 23.068  -2.171432      37.71694 
1 1 1 -17 -12 6  o 397.979 27.120  197.406   25.902  0.0000    0.0000  197.406   25.902  ?       ?       397.979 27.120  0.000000       27.12030 
1 1 1 -17 -12 7  o 187.715 14.863  43.161    6.6807  47.704    11.238  40.678    8.3080  195.149 24.385  181.291 19.277  13.85789       31.08397 
1 1 1 -17 -12 8  o 352.678 18.134  152.489   15.388  163.445   20.304  137.704   23.588  363.386 23.266  330.745 29.862  32.64035       37.85560 
1 1 1 -17 -12 9  o 545.918 34.930  378.992   45.796  378.992   45.796  0.0000    0.0000  545.918 34.930  ?       ?       0.000000       34.93023 
1 1 1 -17 -12 10 o 143.835 18.086  25.700    6.1420  33.684    9.4232  19.803    8.0987  163.261 24.677  123.758 27.788  39.50332       37.16357 
1 1 1 -17 -12 11 o 419.891 21.188  217.612   21.409  250.280   37.831  202.220   25.968  441.675 35.784  402.026 26.910  39.64850       44.77331 
1 1 1 -17 -12 12 o 423.771 26.218  224.584   26.692  0.0000    0.0000  224.584   26.692  ?       ?       423.771 26.218  0.000000       26.21834 
1 1 1 -17 -12 13 o 450.335 18.713  249.541   20.300  252.341   31.621  247.577   26.477  446.661 29.489  445.431 24.718  1.229248       38.47821 
1 1 1 -17 -12 14 o 80.565  22.306  8.2944    4.4867  14.618    6.0173  0.3766    6.7330  106.388 24.001  61.098  26.016  45.29074       35.39558 
1 1 1 -17 -12 15 o 353.647 20.985  155.403   17.836  160.089   21.561  145.245   31.743  356.739 25.197  329.277 40.803  27.46210       47.95629 
1 1 1 -17 -12 16 o 195.470 20.053  47.766    9.3290  47.766    9.3290  0.0000    0.0000  195.470 20.053  ?       ?       0.000000       20.05251 
1 1 1 -17 -12 17 o 184.059 15.241  41.820    6.7118  42.625    11.935  41.448    8.1167  181.213 28.198  182.220 18.716  -1.006958      33.84441 
1 1 1 -17 -12 18 o 478.083 25.377  289.851   29.186  210.320   45.777  344.321   37.884  380.509 51.123  515.679 30.567  -135.1697      59.56419 
1 1 1 -17 -12 19 o 221.508 24.631  62.788    12.950  0.0000    0.0000  62.788    12.950  ?       ?       221.508 24.631  0.000000       24.63111 
1 1 1 -17 -12 20 o 407.164 18.372  206.555   18.013  205.744   27.683  207.151   23.723  397.243 29.067  402.921 24.503  -5.678497      38.01678 
1 1 1 -17 -12 21 o 295.712 14.794  108.093   10.528  105.819   15.595  109.997   14.271  288.138 22.600  295.401 20.131  -7.261993      30.26556 
1 1 1 -17 -12 22 o 360.521 27.455  170.664   23.717  170.664   23.717  0.0000    0.0000  360.521 27.455  ?       ?       0.000000       27.45531 
1 1 1 -17 -12 23 f 206.772 14.961  53.286    7.4180  74.997    9.9525  26.150    11.127  244.426 16.971  135.370 34.075  109.0560       38.06775 
1 1 1 -17 -12 24 o 237.738 14.485  70.397    8.2741  64.806    12.098  75.309    11.341  223.095 22.782  242.946 19.499  -19.85152      29.98723 
1 1 1 -17 -12 25 o 69.625  29.608  2.2134    8.7010  0.0000    0.0000  2.2134    8.7010  ?       ?       69.625  29.608  0.000000       29.60804 
1 1 1 -17 -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -12 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -11 1  o 226.631 12.370  62.520    6.7424  69.289    9.6228  55.992    9.4500  237.801 16.871  213.296 18.535  24.50482       25.06351 
1 1 1 -17 -11 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -11 3  o 485.116 19.056  288.040   22.275  276.228   43.336  292.282   25.968  465.051 38.956  487.522 22.121  -22.47083      44.79829 
1 1 1 -17 -11 4  o 314.713 13.226  120.476   10.026  107.446   16.210  128.550   12.760  294.878 22.950  324.465 16.342  -29.58722      28.17388 
1 1 1 -17 -11 5  o 497.086 28.543  307.439   34.110  0.0000    0.0000  307.439   34.110  ?       ?       497.086 28.543  0.000000       28.54314 
1 1 1 -17 -11 6  o 393.796 15.596  189.043   14.798  192.120   23.950  187.143   18.821  393.878 25.320  390.574 20.026  3.303833       32.28234 
1 1 1 -17 -11 7  o 272.481 13.111  90.366    8.5998  82.062    17.488  93.015    9.8765  255.568 28.847  276.133 14.870  -20.56465      32.45370 
1 1 1 -17 -11 8  o 586.497 34.846  434.623   49.118  434.623   49.118  0.0000    0.0000  586.497 34.846  ?       ?       0.000000       34.84628 
1 1 1 -17 -11 9  o 361.912 18.595  160.541   16.193  169.691   28.022  155.954   19.841  366.819 31.962  355.173 23.267  11.64526       39.53367 
1 1 1 -17 -11 10 o 466.152 24.224  268.918   27.168  290.616   40.480  251.133   36.648  478.168 35.315  444.927 34.384  33.24106       49.28898 
1 1 1 -17 -11 11 o 304.863 28.118  116.667   20.462  0.0000    0.0000  116.667   20.462  ?       ?       304.863 28.118  0.000000       28.11836 
1 1 1 -17 -11 12 o 285.751 14.078  99.641    9.6823  107.065   15.121  94.482    12.606  294.186 21.437  277.013 18.963  17.17224       28.62052 
1 1 1 -17 -11 13 o 260.089 13.768  82.596    8.6141  94.956    13.160  73.328    11.395  277.308 19.786  243.589 19.540  33.71921       27.80798 
1 1 1 -17 -11 14 o 214.335 17.126  56.606    8.7885  54.477    14.025  57.983    11.277  206.430 28.935  215.551 21.978  -9.121475      36.33532 
1 1 1 -17 -11 15 o 293.375 34.471  111.814   23.949  111.814   23.949  0.0000    0.0000  293.375 34.471  ?       ?       0.000000       34.47058 
1 1 1 -17 -11 16 o 93.153  21.637  11.180    4.7727  18.907    8.1070  7.0816    5.9044  120.022 28.420  77.474  26.379  42.54745       38.77575 
1 1 1 -17 -11 17 o 161.219 15.179  32.115    5.8386  23.904    10.077  36.265    7.1637  133.931 31.666  170.750 17.631  -36.81958      36.24332 
1 1 1 -17 -11 18 o 91.562  29.078  10.679    7.2212  0.0000    0.0000  10.679    7.2212  ?       ?       91.562  29.078  0.000000       29.07765 
1 1 1 -17 -11 19 o 42.867  19.705  -3.2258   4.6709  -0.5188   6.8281  -5.6067   6.4036  59.102  25.689  48.027  22.418  11.07490       34.09533 
1 1 1 -17 -11 20 o 239.951 16.560  71.437    9.5343  80.266    17.380  67.637    11.403  247.377 29.695  231.746 20.596  15.63136       36.13813 
1 1 1 -17 -11 21 o 314.280 37.160  135.853   27.650  135.853   27.650  0.0000    0.0000  314.280 37.160  ?       ?       0.000000       37.16023 
1 1 1 -17 -11 22 o 188.797 18.436  44.944    8.2963  68.119    13.081  29.348    10.731  229.685 23.941  146.288 31.328  83.39774       39.42830 
1 1 1 -17 -11 23 o 142.856 16.074  25.675    5.4477  30.821    10.058  23.538    6.4806  150.719 28.689  135.017 20.527  15.70236       35.27593 
1 1 1 -17 -11 24 o 164.002 26.930  36.208    10.293  0.0000    0.0000  36.208    10.293  ?       ?       164.002 26.930  0.000000       26.92984 
1 1 1 -17 -11 25 o 159.002 15.431  31.818    5.8490  26.707    8.0179  37.631    8.5512  141.340 24.378  170.085 21.290  -28.74457      32.36560 
1 1 1 -17 -11 26 f 107.839 55.073  -133.0287 84.523  -133.0287 84.523  0.0000    0.0000  107.839 55.073  ?       ?       0.000000       55.07348 
1 1 1 -17 -11 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -10 1  o 228.727 17.312  64.100    9.4889  64.100    9.4889  0.0000    0.0000  228.727 17.312  ?       ?       0.000000       17.31231 
1 1 1 -17 -10 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -10 3  o 616.622 44.898  489.002   66.380  0.0000    0.0000  489.002   66.380  ?       ?       616.622 44.898  0.000000       44.89751 
1 1 1 -17 -10 4  o 207.054 14.657  52.340    7.2793  0.0000    0.0000  52.340    7.2793  ?       ?       207.054 14.657  0.000000       14.65683 
1 1 1 -17 -10 5  o 531.307 19.187  344.971   24.570  328.724   42.320  353.232   30.177  511.724 34.457  536.062 23.374  -24.33844      41.63634 
1 1 1 -17 -10 6  o 341.405 14.361  141.833   11.811  149.763   17.013  134.455   16.409  349.479 20.251  330.975 20.639  18.50443       28.91451 
1 1 1 -17 -10 7  o 326.373 30.897  133.494   24.055  133.494   24.055  0.0000    0.0000  326.373 30.897  ?       ?       0.000000       30.89735 
1 1 1 -17 -10 8  o 311.877 15.576  118.624   11.690  130.070   15.484  103.451   17.828  325.618 19.791  288.555 25.865  37.06247       32.56786 
1 1 1 -17 -10 9  o 277.719 13.998  93.951    9.3552  86.089    18.612  96.608    10.822  261.555 30.019  281.243 16.004  -19.68811      34.01849 
1 1 1 -17 -10 10 o 521.210 30.509  339.791   38.222  0.0000    0.0000  339.791   38.222  ?       ?       521.210 30.509  0.000000       30.50869 
1 1 1 -17 -10 11 o 461.635 28.477  265.958   31.583  427.151   68.466  222.386   35.596  566.738 50.570  418.117 35.602  148.6203       61.84527 
1 1 1 -17 -10 12 o 72.465  22.900  6.3948    4.4838  1.7814    6.3654  10.938    6.3170  63.237  25.985  92.782  26.742  -29.54453      37.28684 
1 1 1 -17 -10 13 o 246.964 14.690  74.556    8.7193  67.090    16.687  77.360    10.226  229.319 30.928  251.063 16.972  -21.74437      35.27868 
1 1 1 -17 -10 14 f 232.634 29.953  68.998    16.432  68.998    16.432  0.0000    0.0000  232.634 29.953  ?       ?       0.000000       29.95267 
1 1 1 -17 -10 15 o 232.323 18.834  66.732    10.473  71.551    16.218  63.285    13.716  236.959 28.949  223.881 25.852  13.07782       38.81203 
1 1 1 -17 -10 16 o 90.603  21.852  10.568    4.7241  11.074    6.5778  10.029    6.7890  92.934  27.432  89.384  28.170  3.550720       39.31996 
1 1 1 -17 -10 17 o 55.036  23.220  0.6114    5.2814  0.0000    0.0000  0.6114    5.2814  ?       ?       55.036  23.220  0.000000       23.22012 
1 1 1 -17 -10 18 o 142.230 16.416  25.175    5.5337  20.353    7.3644  31.427    8.3865  125.154 25.245  157.168 22.764  -32.01402      33.99321 
1 1 1 -17 -10 19 o 54.852  21.649  2.2431    4.2290  8.6744    6.2595  -3.1578   5.7362  83.374  27.129  48.822  22.211  34.55201       35.06175 
1 1 1 -17 -10 20 o 288.846 23.302  105.764   16.112  105.764   16.112  0.0000    0.0000  288.846 23.302  ?       ?       0.000000       23.30216 
1 1 1 -17 -10 21 o 198.351 18.669  49.383    8.8350  44.392    9.7858  71.390    20.548  186.520 22.165  226.018 39.069  -39.49881      44.91850 
1 1 1 -17 -10 22 o 37.772  17.242  -2.1153   3.4945  1.9288    6.3465  -3.8749   4.1862  62.224  25.794  38.552  18.038  23.67216       31.47487 
1 1 1 -17 -10 23 o 151.212 26.694  30.513    9.3889  0.0000    0.0000  30.513    9.3889  ?       ?       151.212 26.694  0.000000       26.69441 
1 1 1 -17 -10 24 o 93.713  24.839  11.844    5.7096  27.264    84.828  11.773    5.7226  146.975 71.874  93.425  24.915  53.55018       76.07001 
1 1 1 -17 -10 25 o 137.135 19.606  24.315    6.3066  34.804    10.336  18.094    7.9600  159.766 27.808  113.870 28.908  45.89546       40.11177 
1 1 1 -17 -10 26 o 295.821 25.171  116.637   17.806  129.447   25.150  103.763   25.213  298.411 35.612  259.334 41.682  39.07678       54.82331 
1 1 1 -17 -10 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -9  1  f 434.301 18.232  230.169   19.074  230.231   36.282  230.146   22.422  428.048 35.426  433.369 21.498  -5.321136      41.43871 
1 1 1 -17 -9  2  f 313.163 18.678  119.911   14.057  84.958    25.768  134.721   16.773  255.907 43.247  331.445 21.070  -75.53804      48.10690 
1 1 1 -17 -9  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -9  4  o 555.351 22.676  378.002   30.339  399.696   38.114  340.485   50.122  568.937 27.833  518.586 40.352  50.35052       49.01963 
1 1 1 -17 -9  5  o 133.368 13.394  21.789    4.2544  24.125    7.0739  20.464    5.3251  138.877 21.817  128.501 17.629  10.37598       28.04906 
1 1 1 -17 -9  6  o 223.528 17.696  61.201    9.4719  61.201    9.4719  0.0000    0.0000  223.528 17.696  ?       ?       0.000000       17.69630 
1 1 1 -17 -9  7  f 279.373 19.807  95.719    13.273  111.175   20.547  84.651    17.387  298.700 28.852  260.524 28.087  38.17590       40.26566 
1 1 1 -17 -9  8  f 326.866 14.331  129.993   11.282  137.814   16.462  123.067   15.492  335.237 20.437  316.744 20.367  18.49255       28.85273 
1 1 1 -17 -9  9  o 185.438 14.586  42.034    6.4774  33.689    10.744  46.800    8.1189  162.868 28.353  195.238 17.407  -32.37024      33.27051 
1 1 1 -17 -9  10 o 197.067 22.617  48.251    10.565  116.265   59.542  46.040    10.736  275.498 82.831  192.189 23.635  83.30901       86.13668 
1 1 1 -17 -9  11 o 334.083 13.919  135.866   11.202  147.416   17.886  128.412   14.369  346.051 21.515  323.739 18.460  22.31223       28.34961 
1 1 1 -17 -9  12 o 292.450 15.687  104.476   11.035  108.457   16.052  100.909   15.196  296.129 22.625  285.708 22.204  10.42151       31.70029 
1 1 1 -17 -9  13 o 160.423 29.813  33.093    11.122  33.093    11.122  0.0000    0.0000  160.423 29.813  ?       ?       0.000000       29.81270 
1 1 1 -17 -9  14 o 261.526 15.526  83.709    9.7588  82.488    18.083  84.210    11.592  254.957 29.948  261.571 18.475  -6.613968      35.18823 
1 1 1 -17 -9  15 o 275.095 16.464  92.847    10.885  84.653    14.185  104.580   16.974  260.702 22.766  289.274 24.536  -28.57227      33.47051 
1 1 1 -17 -9  16 o 174.438 21.428  38.141    8.8347  0.0000    0.0000  38.141    8.8347  ?       ?       174.438 21.428  0.000000       21.42793 
1 1 1 -17 -9  17 o 311.642 14.536  118.947   10.907  116.344   17.365  120.642   14.016  304.565 23.806  312.415 18.668  -7.850433      30.25235 
1 1 1 -17 -9  18 o 305.397 16.361  114.862   12.019  111.852   17.112  117.792   16.886  298.000 23.988  306.361 22.998  -8.361145      33.23124 
1 1 1 -17 -9  19 o 139.290 14.831  24.042    4.9108  29.734    7.7714  20.259    6.3362  153.059 21.633  125.856 21.633  27.20216       30.59382 
1 1 1 -17 -9  20 o 338.061 20.091  142.799   16.324  146.550   20.628  136.513   26.701  339.116 25.380  319.688 35.176  19.42844       43.37589 
1 1 1 -17 -9  21 o 215.359 13.101  57.033    6.7791  93.779    11.513  37.530    8.3874  274.547 17.460  172.049 20.602  102.4979       27.00517 
1 1 1 -17 -9  22 o 158.320 16.351  31.354    6.1599  29.292    8.6730  33.454    8.7503  149.636 24.881  160.885 23.198  -11.24875      34.01765 
1 1 1 -17 -9  23 o 79.789  27.449  7.8998    6.3968  -19.0969  91.475  8.0325    6.4125  143.672 71.097  80.263  27.487  63.40895       76.22494 
1 1 1 -17 -9  24 o 95.543  19.642  11.926    4.3792  19.917    7.0400  6.8827    5.5930  122.017 24.746  74.564  25.666  47.45286       35.65244 
1 1 1 -17 -9  25 o 65.682  23.133  5.1257    4.5575  8.2457    6.6775  2.4049    6.2358  80.589  28.029  62.280  25.668  18.30842       38.00613 
1 1 1 -17 -9  26 o 277.126 37.624  113.495   24.523  113.495   24.523  0.0000    0.0000  277.126 37.624  ?       ?       0.000000       37.62396 
1 1 1 -17 -9  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -8  1  o 906.557 41.813  1036.61   91.267  958.263   146.986 1085.77   116.430 835.009 73.668  916.224 52.860  -81.21527      90.67056 
1 1 1 -17 -8  2  o 245.473 18.780  73.773    11.045  0.0000    0.0000  73.773    11.045  ?       ?       245.473 18.780  0.000000       18.78015 
1 1 1 -17 -8  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -8  4  o 44.443  18.189  0.8320    3.1034  4.8120    6.1310  -0.5391   3.5985  71.362  26.585  43.086  18.689  28.27532       32.49693 
1 1 1 -17 -8  5  o 370.271 24.418  168.591   21.706  184.720   28.915  147.769   32.853  385.425 31.345  340.957 40.715  44.46777       51.38338 
1 1 1 -17 -8  6  o 85.430  22.020  9.2509    4.5702  9.4950    5.4981  8.7053    8.2208  86.980  24.910  88.734  31.084  -1.754196      39.83362 
1 1 1 -17 -8  7  o 299.852 18.042  109.827   13.000  184.939   37.488  99.560    13.860  381.162 41.402  284.987 20.277  96.17554       46.10097 
1 1 1 -17 -8  8  f 482.534 22.015  285.293   25.578  279.205   33.564  293.726   39.504  474.590 29.439  484.744 33.971  -10.15359      44.95174 
1 1 1 -17 -8  9  o 73.118  18.645  6.7660    3.3010  0.0000    0.0000  6.7660    3.3010  ?       ?       73.118  18.645  0.000000       18.64513 
1 1 1 -17 -8  10 o 313.687 19.470  120.585   14.672  114.975   21.680  125.325   19.929  303.164 30.015  317.923 26.196  -14.75977      39.83916 
1 1 1 -17 -8  11 o 478.695 20.893  281.041   24.088  290.209   34.946  272.742   33.248  482.389 30.157  467.877 29.586  14.51239       42.24689 
1 1 1 -17 -8  12 o 179.583 25.277  40.521    10.656  40.521    10.656  0.0000    0.0000  179.583 25.277  ?       ?       0.000000       25.27650 
1 1 1 -17 -8  13 o 83.462  23.400  8.8267    4.9041  16.212    7.9931  4.3684    6.2103  112.040 29.244  69.916  26.601  42.12402       39.53228 
1 1 1 -17 -8  14 o 459.973 23.840  262.012   26.384  182.631   40.650  319.793   34.681  370.785 46.425  505.590 28.529  -134.8052      54.49040 
1 1 1 -17 -8  15 o 68.483  25.914  4.3250    5.8743  0.0000    0.0000  4.3250    5.8743  ?       ?       68.483  25.914  0.000000       25.91408 
1 1 1 -17 -8  16 o 213.761 14.328  55.971    7.3517  53.682    10.397  58.260    10.397  207.587 21.035  216.616 20.111  -9.029633      29.10169 
1 1 1 -17 -8  17 o 140.637 14.064  24.374    4.7113  24.756    7.6359  24.140    5.9866  139.303 23.543  138.982 18.285  0.3208008      29.80960 
1 1 1 -17 -8  18 o 102.286 20.899  13.419    4.9862  22.648    6.9070  3.3748    7.2055  133.278 22.250  69.890  28.036  63.38857       35.79221 
1 1 1 -17 -8  19 o 158.773 27.163  32.739    10.038  32.739    10.038  0.0000    0.0000  158.773 27.163  ?       ?       0.000000       27.16263 
1 1 1 -17 -8  20 o 175.586 16.649  38.325    6.9731  64.935    12.356  25.889    8.4467  226.395 22.922  140.999 25.763  85.39610       34.48420 
1 1 1 -17 -8  21 o 77.732  21.713  7.8168    4.2308  18.806    8.5003  4.1981    4.8779  118.182 29.802  63.987  23.737  54.19507       38.10010 
1 1 1 -17 -8  22 o 168.750 27.093  37.519    10.664  0.0000    0.0000  37.519    10.664  ?       ?       168.750 27.093  0.000000       27.09252 
1 1 1 -17 -8  23 o 358.984 16.115  160.281   13.931  165.088   22.457  157.273   17.762  355.786 26.331  352.014 20.995  3.771820       33.67667 
1 1 1 -17 -8  24 o 208.937 15.107  54.443    7.5689  59.229    10.684  49.619    10.725  214.952 20.849  195.245 23.206  19.70673       31.19549 
1 1 1 -17 -8  25 o 46.682  21.951  -5.7956   6.3344  -5.7956   6.3344  0.0000    0.0000  46.682  21.951  ?       ?       0.000000       21.95140 
1 1 1 -17 -8  26 o 68.157  22.835  5.8613    4.4242  7.8983    6.5590  4.1606    5.9929  78.866  27.754  66.001  25.855  12.86433       37.93118 
1 1 1 -17 -8  27 o 174.692 39.375  47.272    16.208  64.455    57.974  45.816    16.881  147.860 68.482  169.557 41.564  -21.69742      80.10866 
1 1 1 -17 -7  1  o 172.743 17.487  36.627    7.1926  0.0000    0.0000  36.627    7.1926  ?       ?       172.743 17.487  0.000000       17.48724 
1 1 1 -17 -7  2  o 334.649 14.692  136.082   11.841  135.292   17.370  136.767   16.185  332.371 21.766  334.531 20.133  -2.159668      29.64989 
1 1 1 -17 -7  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -7  4  o 471.089 28.989  273.810   32.810  276.932   41.704  268.738   53.151  470.617 37.002  457.795 48.844  12.82214       61.27769 
1 1 1 -17 -7  5  o 220.987 18.040  59.764    9.5410  59.764    9.5410  0.0000    0.0000  220.987 18.040  ?       ?       0.000000       18.04002 
1 1 1 -17 -7  6  o 229.237 15.823  64.096    8.7034  67.762    13.396  61.419    11.449  234.203 24.033  223.388 21.493  10.81483       32.24228 
1 1 1 -17 -7  7  f 196.420 12.152  46.912    5.7345  51.597    8.7591  43.398    7.5862  205.212 17.857  188.233 16.872  16.97867       24.56758 
1 1 1 -17 -7  8  o 366.525 22.299  164.760   19.638  0.0000    0.0000  164.760   19.638  ?       ?       366.525 22.299  0.000000       22.29865 
1 1 1 -17 -7  9  o 412.375 17.497  207.297   17.380  211.115   25.467  203.969   23.779  413.878 25.613  407.207 24.298  6.670868       35.30479 
1 1 1 -17 -7  10 o 344.612 17.578  144.973   14.576  121.810   24.945  156.982   17.961  311.043 33.759  357.832 20.882  -46.78915      39.69533 
1 1 1 -17 -7  11 o 74.736  30.242  3.1834    8.4640  3.1834    8.4640  0.0000    0.0000  74.736  30.242  ?       ?       0.000000       30.24244 
1 1 1 -17 -7  12 o 705.348 24.152  612.875   41.066  636.353   59.742  591.842   56.543  711.052 34.908  686.213 34.239  24.83887       48.89650 
1 1 1 -17 -7  13 o 444.262 33.015  248.838   35.157  133.593   52.658  341.520   47.223  299.724 73.373  517.310 38.078  -217.5859      82.66564 
1 1 1 -17 -7  14 o 107.369 26.383  14.849    6.7892  0.0000    0.0000  14.849    6.7892  ?       ?       107.369 26.383  0.000000       26.38322 
1 1 1 -17 -7  15 o 207.627 15.688  52.885    7.8058  68.161    37.325  52.187    7.9823  214.655 65.798  206.141 16.169  8.514297       67.75583 
1 1 1 -17 -7  16 o 125.979 16.999  19.761    5.0383  16.270    7.3637  22.834    6.9085  111.914 27.463  134.324 22.069  -22.41003      35.23146 
1 1 1 -17 -7  17 o 242.140 14.057  71.776    8.1823  71.528    16.184  71.860    9.4836  236.538 28.943  241.693 16.349  -5.156006      33.24132 
1 1 1 -17 -7  18 o 78.546  30.268  5.6379    8.1090  5.6379    8.1090  0.0000    0.0000  78.546  30.268  ?       ?       0.000000       30.26783 
1 1 1 -17 -7  19 o 212.435 15.823  55.694    8.0570  108.113   16.532  39.365    9.2270  292.939 23.575  176.424 22.150  116.5142       32.34804 
1 1 1 -17 -7  20 o 527.039 27.017  354.530   34.261  372.112   50.047  339.022   47.001  523.680 39.885  500.710 39.194  22.96988       55.91945 
1 1 1 -17 -7  21 o 402.284 33.152  214.543   31.912  0.0000    0.0000  214.543   31.912  ?       ?       402.284 33.152  0.000000       33.15208 
1 1 1 -17 -7  22 o 158.419 15.226  31.228    5.7517  40.215    11.195  28.005    6.7043  174.707 27.446  148.657 19.123  26.04933       33.45080 
1 1 1 -17 -7  23 o 288.716 20.193  105.510   13.986  98.150    22.707  110.008   17.754  265.311 36.411  290.883 25.540  -25.57187      44.47525 
1 1 1 -17 -7  24 o 135.537 32.023  25.778    10.311  25.778    10.311  0.0000    0.0000  135.537 32.023  ?       ?       0.000000       32.02309 
1 1 1 -17 -7  25 o 103.349 21.607  14.139    5.2174  23.046    9.2115  9.9316    6.3307  128.307 30.236  86.169  27.209  42.13830       40.67594 
1 1 1 -17 -7  26 o 164.736 14.580  34.046    5.7389  34.194    11.595  33.999    6.6046  154.744 32.090  163.540 16.975  -8.796082      36.30309 
1 1 1 -17 -7  27 o 126.353 24.459  21.681    7.1914  0.0000    0.0000  21.681    7.1914  ?       ?       126.353 24.459  0.000000       24.45881 
1 1 1 -17 -6  1  o 177.640 11.966  38.375    5.1020  30.502    9.1934  41.879    6.1331  156.036 25.268  185.394 13.802  -29.35852      28.79154 
1 1 1 -17 -6  2  o 183.481 13.636  41.014    5.9971  43.517    10.824  39.905    7.2040  187.194 24.540  180.548 16.717  6.645874       29.69328 
1 1 1 -17 -6  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -6  4  o 224.499 18.429  61.666    9.9003  61.666    9.9003  0.0000    0.0000  224.499 18.429  ?       ?       0.000000       18.42854 
1 1 1 -17 -6  5  o 423.448 18.716  218.448   19.086  215.361   23.648  224.216   32.327  419.346 23.452  425.426 31.703  -6.079681      39.43398 
1 1 1 -17 -6  6  o 362.893 17.593  160.394   15.367  143.103   25.996  169.682   19.053  339.146 32.134  372.524 21.273  -33.37778      38.53713 
1 1 1 -17 -6  7  o 480.902 23.508  283.258   27.210  0.0000    0.0000  283.258   27.210  ?       ?       480.902 23.508  0.000000       23.50777 
1 1 1 -17 -6  8  o 815.549 40.069  834.900   78.652  866.472   112.656 804.878   109.858 814.461 57.666  784.052 58.458  30.40875       82.11420 
1 1 1 -17 -6  9  o 183.176 11.314  40.786    4.9791  43.641    8.3648  39.219    6.1965  188.430 18.631  179.211 14.444  9.219498       23.57456 
1 1 1 -17 -6  10 o 190.159 30.884  45.817    13.693  45.817    13.693  0.0000    0.0000  190.159 30.884  ?       ?       0.000000       30.88408 
1 1 1 -17 -6  11 o 466.702 23.622  267.849   26.529  267.072   29.886  270.735   57.614  464.825 26.744  452.525 53.787  12.29984       60.06895 
1 1 1 -17 -6  12 o 134.750 17.697  22.504    5.6182  23.490    9.8087  22.023    6.8539  134.913 30.795  132.314 22.244  2.598160       37.98898 
1 1 1 -17 -6  13 o 81.518  22.916  8.3961    4.6967  3.2381    11.768  9.3735    5.1224  85.155  35.195  85.971  23.846  -0.8159256     42.51238 
1 1 1 -17 -6  14 o 80.104  26.363  7.6557    5.9032  26.625    34.683  7.0898    5.9906  158.203 62.132  78.245  26.572  79.95782       67.57587 
1 1 1 -17 -6  15 o 61.202  22.177  3.8568    4.2188  6.2168    9.0776  3.2066    4.7647  83.410  32.055  60.853  23.264  22.55687       39.60758 
1 1 1 -17 -6  16 o 320.023 16.789  125.610   12.926  125.488   19.478  125.707   17.279  316.551 25.708  318.108 22.647  -1.556610      34.26013 
1 1 1 -17 -6  17 o 85.163  34.245  5.1734    10.777  5.1734    10.777  0.0000    0.0000  85.163  34.245  ?       ?       0.000000       34.24471 
1 1 1 -17 -6  18 o 235.454 15.548  68.185    8.7887  133.231   18.747  49.863    9.9498  325.773 24.005  199.587 20.962  126.1858       31.86866 
1 1 1 -17 -6  19 o 57.778  23.228  2.1331    4.9573  12.190    11.065  -0.3927   5.5450  101.034 36.000  53.739  23.255  47.29465       42.85806 
1 1 1 -17 -6  20 o 249.684 18.342  77.525    10.979  0.0000    0.0000  77.525    10.979  ?       ?       249.684 18.342  0.000000       18.34217 
1 1 1 -17 -6  21 f 204.593 18.827  52.428    9.1953  58.069    16.816  50.022    10.983  206.997 34.888  197.863 23.447  9.134369       42.03445 
1 1 1 -17 -6  22 o 130.530 17.584  21.512    5.4006  17.141    13.088  22.409    5.9288  113.062 39.245  132.785 19.038  -19.72281      43.61945 
1 1 1 -17 -6  23 o 185.804 37.470  49.082    16.227  49.082    16.227  0.0000    0.0000  185.804 37.470  ?       ?       0.000000       37.47000 
1 1 1 -17 -6  24 o 176.884 18.869  39.796    7.9334  51.229    15.420  35.679    9.2519  190.519 34.806  164.890 23.940  25.62955       42.24454 
1 1 1 -17 -6  25 o 116.073 18.436  17.360    4.9938  18.476    12.846  17.161    5.4201  112.880 38.896  114.654 20.325  -1.773491      43.88609 
1 1 1 -17 -6  26 o 118.466 25.233  19.127    6.9955  0.0000    0.0000  19.127    6.9955  ?       ?       118.466 25.233  0.000000       25.23270 
1 1 1 -17 -6  27 o 216.615 16.343  59.379    8.4839  55.259    19.540  60.336    9.4179  183.843 44.506  217.229 18.123  -33.38614      48.05474 
1 1 1 -17 -5  1  o 431.733 18.455  226.874   19.192  227.757   27.631  226.051   26.676  430.641 26.709  429.248 25.861  1.392914       37.17741 
1 1 1 -17 -5  2  o 128.761 13.697  20.309    4.1927  15.500    7.2683  22.708    5.1328  110.380 27.402  135.908 15.946  -25.52796      31.70426 
1 1 1 -17 -5  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -5  4  o 187.488 11.172  42.685    5.0338  40.456    7.5908  44.435    6.7253  181.699 17.521  190.902 14.705  -9.202805      22.87456 
1 1 1 -17 -5  5  o 445.312 20.464  241.864   21.942  219.305   36.115  255.063   27.625  419.439 36.013  456.137 25.183  -36.69821      43.94438 
1 1 1 -17 -5  6  o 287.852 16.353  100.886   11.318  0.0000    0.0000  100.886   11.318  ?       ?       287.852 16.353  0.000000       16.35333 
1 1 1 -17 -5  7  o 259.518 15.127  81.968    9.4363  75.697    12.485  90.323    14.411  248.390 21.017  271.244 22.200  -22.85397      30.57109 
1 1 1 -17 -5  8  o 219.669 12.096  58.615    6.3903  57.485    12.085  59.054    7.5291  215.648 23.597  220.229 14.237  -4.581039      27.55893 
1 1 1 -17 -5  9  o 231.460 16.481  65.412    9.1496  61.634    11.164  73.139    15.968  223.856 20.899  242.432 27.783  -18.57608      34.76565 
1 1 1 -17 -5  10 o 210.893 17.695  54.491    8.9265  48.424    12.124  61.674    13.192  196.935 26.145  222.936 24.937  -26.00095      36.13032 
1 1 1 -17 -5  11 o 581.297 27.288  417.292   38.189  310.407   54.912  517.412   53.146  490.286 46.965  643.285 34.345  -152.9988      58.18335 
1 1 1 -17 -5  12 o 546.213 24.093  367.291   31.694  318.894   42.070  430.805   48.194  503.541 34.821  585.973 34.216  -82.43216      48.81857 
1 1 1 -17 -5  13 f 492.325 24.260  299.143   28.747  0.0000    0.0000  299.143   28.747  ?       ?       492.325 24.260  0.000000       24.26043 
1 1 1 -17 -5  14 o 409.850 23.642  207.663   23.294  209.716   35.226  206.067   31.053  405.481 36.370  404.312 32.075  1.169037       48.49351 
1 1 1 -17 -5  15 o 432.698 16.001  228.719   16.687  258.141   25.680  207.218   21.953  456.711 23.368  409.535 22.288  47.17639       32.29247 
1 1 1 -17 -5  16 o 324.684 22.970  130.996   17.889  130.996   17.889  0.0000    0.0000  324.684 22.970  ?       ?       0.000000       22.96978 
1 1 1 -17 -5  17 o 447.376 16.728  245.526   18.036  303.686   29.605  211.201   22.744  492.895 24.960  411.955 22.959  80.93906       33.91337 
1 1 1 -17 -5  18 o 100.701 20.002  12.951    4.6913  11.036    11.457  13.336    5.1421  99.301  36.459  101.873 21.580  -2.572182      42.36641 
1 1 1 -17 -5  19 o 116.194 24.938  17.565    6.7864  0.0000    0.0000  17.565    6.7864  ?       ?       116.194 24.938  0.000000       24.93836 
1 1 1 -17 -5  20 o 379.978 19.646  179.734   17.961  181.029   30.735  179.062   22.134  369.692 34.847  376.128 24.508  -6.436096      42.60224 
1 1 1 -17 -5  21 o 78.360  21.822  7.9435    4.2803  11.907    9.6474  6.9722    4.7761  97.424  33.701  74.535  23.645  22.88846       41.16822 
1 1 1 -17 -5  22 o 134.973 21.421  23.432    6.7473  20.081    10.500  25.790    8.8065  120.411 34.404  139.379 27.148  -18.96775      43.82536 
1 1 1 -17 -5  23 o 65.098  26.855  2.4315    6.8348  -3.5963   9.6192  8.5775    9.7131  63.893  28.947  87.664  33.288  -23.77158      44.11337 
1 1 1 -17 -5  24 o 94.538  22.219  11.857    4.9848  14.273    10.231  11.105    5.7082  102.226 34.725  90.924  25.155  11.30152       42.87835 
1 1 1 -17 -5  25 o 145.186 22.996  27.765    7.7920  0.0000    0.0000  27.765    7.7920  ?       ?       145.186 22.996  0.000000       22.99561 
1 1 1 -17 -5  26 o 80.287  22.740  8.6459    4.6071  3.6527    15.187  9.1520    4.8350  87.038  38.063  82.437  23.278  4.600479       44.61675 
1 1 1 -17 -5  27 o 167.509 20.061  36.462    7.9515  30.716    16.890  38.098    9.0127  135.724 44.589  169.745 22.550  -34.02055      49.96687 
1 1 1 -17 -4  1  f 394.996 18.069  189.846   17.185  207.517   22.412  164.632   26.772  412.103 22.614  364.967 30.668  47.13507       38.10351 
1 1 1 -17 -4  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -4  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -4  4  o 356.073 16.385  154.135   14.047  150.542   20.638  157.237   19.174  350.349 24.556  358.587 22.258  -8.237854      33.14251 
1 1 1 -17 -4  5  o 536.209 25.519  352.154   32.940  0.0000    0.0000  352.154   32.940  ?       ?       536.209 25.519  0.000000       25.51854 
1 1 1 -17 -4  6  o 539.237 23.561  355.498   30.599  369.870   39.614  334.238   48.180  547.896 30.063  517.222 38.869  30.67407       49.13814 
1 1 1 -17 -4  7  o 91.680  17.889  10.560    3.8173  15.433    7.2823  8.7135    4.4824  110.087 27.486  83.080  22.003  27.00729       35.20792 
1 1 1 -17 -4  8  o 543.163 23.554  361.064   30.813  374.649   40.572  342.549   47.366  550.732 30.635  523.455 37.734  27.27637       48.60400 
1 1 1 -17 -4  9  o 512.850 29.625  324.951   36.524  324.951   36.524  0.0000    0.0000  512.850 29.625  ?       ?       0.000000       29.62471 
1 1 1 -17 -4  10 o 258.210 11.668  80.919    7.2549  78.423    11.202  82.723    9.5219  253.152 18.455  260.591 15.201  -7.439362      23.90937 
1 1 1 -17 -4  11 o 290.623 19.774  103.511   13.792  86.815    20.475  117.378   18.660  262.393 33.053  308.147 25.305  -45.75461      41.62748 
1 1 1 -17 -4  12 o 193.662 15.549  45.892    7.2090  0.0000    0.0000  45.892    7.2090  ?       ?       193.662 15.549  0.000000       15.54936 
1 1 1 -17 -4  13 o 293.949 14.303  105.264   10.120  112.913   18.302  101.895   12.145  301.594 25.371  288.534 17.518  13.05963       30.83160 
1 1 1 -17 -4  14 o 76.438  24.499  7.0675    5.1167  10.343    9.6394  5.7826    6.0375  95.623  33.646  73.898  26.562  21.72486       42.86761 
1 1 1 -17 -4  15 o 161.709 24.761  33.048    9.3594  33.048    9.3594  0.0000    0.0000  161.709 24.761  ?       ?       0.000000       24.76070 
1 1 1 -17 -4  16 o 63.234  19.268  4.9351    3.2069  16.036    8.2581  2.9638    3.4800  111.047 30.070  54.699  20.092  56.34702       36.16438 
1 1 1 -17 -4  17 o 365.350 17.945  164.267   15.780  172.979   27.606  160.038   19.232  367.887 31.382  358.743 22.316  9.143951       38.50722 
1 1 1 -17 -4  18 o 451.798 27.049  258.080   29.369  0.0000    0.0000  258.080   29.369  ?       ?       451.798 27.049  0.000000       27.04910 
1 1 1 -17 -4  19 o 447.966 22.616  251.098   24.380  264.869   34.551  237.440   34.407  452.431 31.835  426.573 33.683  25.85883       46.34665 
1 1 1 -17 -4  20 o 243.637 16.182  73.361    9.4642  87.555    14.248  62.151    12.661  263.456 22.619  221.006 24.120  42.45087       33.06687 
1 1 1 -17 -4  21 o 140.395 16.484  24.649    5.4809  37.080    10.639  20.157    6.3948  168.380 27.089  125.064 21.981  43.31556       34.88572 
1 1 1 -17 -4  22 o 189.857 19.160  45.453    8.6623  41.162    11.549  50.974    13.098  176.409 28.055  196.433 28.446  -20.02382      39.95280 
1 1 1 -17 -4  23 o 175.773 16.444  38.707    6.8971  30.138    11.820  43.131    8.4929  146.492 34.067  184.369 19.369  -37.87650      39.18814 
1 1 1 -17 -4  24 f 133.196 16.081  22.383    5.0667  11.060    13.123  24.367    5.4926  97.709  38.265  138.809 16.727  -41.10043      41.76141 
1 1 1 -17 -4  25 o 197.136 20.424  49.996    9.5800  -2.8252   31.619  55.335    10.052  106.710 49.811  207.541 20.323  -100.8317      53.79736 
1 1 1 -17 -4  26 o 225.735 15.797  64.121    8.5547  85.477    15.606  54.948    10.228  252.523 25.968  205.787 20.876  46.73631       33.31916 
1 1 1 -17 -3  1  o 183.248 22.864  41.521    9.8956  41.521    9.8956  0.0000    0.0000  183.248 22.864  ?       ?       0.000000       22.86384 
1 1 1 -17 -3  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -3  3  o 246.203 12.027  73.532    7.1271  73.252    12.029  73.684    8.8472  244.579 20.563  246.127 14.960  -1.547897      25.42859 
1 1 1 -17 -3  4  o 245.358 14.491  73.197    8.5456  0.0000    0.0000  73.197    8.5456  ?       ?       245.358 14.491  0.000000       14.49102 
1 1 1 -17 -3  5  o 655.606 25.228  525.723   39.856  537.214   48.719  502.471   69.301  660.708 30.626  631.549 45.762  29.15851       55.06483 
1 1 1 -17 -3  6  o 1062.43 40.473  1407.28   103.620 1491.90   147.136 1324.03   145.955 1077.61 56.756  1011.41 60.044  66.20734       82.62271 
1 1 1 -17 -3  7  o 894.838 38.811  997.498   83.646  986.194   133.856 1004.74   107.142 866.661 64.436  888.979 50.124  -22.31866      81.63592 
1 1 1 -17 -3  8  o 110.009 24.497  15.365    6.3390  15.365    6.3390  0.0000    0.0000  110.009 24.497  ?       ?       0.000000       24.49684 
1 1 1 -17 -3  9  o 184.187 12.011  41.258    5.3117  48.084    9.6077  38.254    6.3746  197.626 20.431  176.931 15.067  20.69589       25.38573 
1 1 1 -17 -3  10 o 372.107 15.443  168.413   13.843  143.299   21.662  185.748   17.997  340.605 26.553  390.042 19.171  -49.43689      32.75002 
1 1 1 -17 -3  11 o 120.592 24.293  18.451    6.8279  0.0000    0.0000  18.451    6.8279  ?       ?       120.592 24.293  0.000000       24.29325 
1 1 1 -17 -3  12 o 138.077 15.507  23.466    5.0799  13.798    8.4107  29.018    6.3737  104.563 31.059  153.365 17.529  -48.80144      35.66403 
1 1 1 -17 -3  13 o 330.299 13.832  132.769   11.006  146.464   16.822  122.518   14.553  345.384 20.263  316.080 19.161  29.30331       27.88779 
1 1 1 -17 -3  14 o 540.321 43.366  378.936   56.095  378.936   56.095  0.0000    0.0000  540.321 43.366  ?       ?       0.000000       43.36614 
1 1 1 -17 -3  15 o 463.379 20.452  264.192   22.823  264.947   28.406  262.817   38.336  461.590 25.590  453.845 35.265  7.745392       43.57116 
1 1 1 -17 -3  16 o 48.376  19.642  1.2076    3.5844  11.198    8.1519  -1.1868   3.9909  95.254  30.957  43.598  19.273  51.65644       36.46622 
1 1 1 -17 -3  17 o 379.216 23.225  179.242   21.161  0.0000    0.0000  179.242   21.161  ?       ?       379.216 23.225  0.000000       23.22540 
1 1 1 -17 -3  18 o 244.471 20.826  74.539    12.175  88.865    27.784  71.134    13.545  251.909 47.425  237.567 23.942  14.34192       53.12604 
1 1 1 -17 -3  19 o 328.551 16.712  133.085   13.213  145.401   22.486  126.591   16.329  337.359 27.857  318.308 21.372  19.05023       35.11095 
1 1 1 -17 -3  20 o 229.734 16.510  65.341    9.0957  65.024    13.023  65.643    12.709  225.979 24.249  227.422 23.485  -1.443130      33.75776 
1 1 1 -17 -3  21 o 131.928 30.186  23.432    9.4056  23.432    9.4056  0.0000    0.0000  131.928 30.186  ?       ?       0.000000       30.18583 
1 1 1 -17 -3  22 o 172.884 13.371  36.919    5.5376  46.809    10.638  33.243    6.4857  190.558 23.628  162.943 16.724  27.61429       28.94802 
1 1 1 -17 -3  23 o 289.347 16.199  104.335   11.271  94.727    17.092  111.727   14.992  268.567 26.715  296.275 21.098  -27.70752      34.04154 
1 1 1 -17 -3  24 o 87.124  25.372  10.154    5.6595  0.0000    0.0000  10.154    5.6595  ?       ?       87.124  25.372  0.000000       25.37155 
1 1 1 -17 -3  25 o 141.523 15.904  25.300    5.3400  49.338    12.822  20.257    5.8736  190.111 28.841  124.749 20.192  65.36199       35.20720 
1 1 1 -17 -3  26 o 244.456 13.960  74.496    8.2046  62.395    15.427  79.268    9.6885  210.949 31.234  250.907 16.079  -39.95731      35.12983 
1 1 1 -17 -2  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -2  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -2  3  o 625.212 67.514  513.518   100.292 0.0000    0.0000  513.518   100.292 ?       ?       625.212 67.514  0.000000       67.51421 
1 1 1 -17 -2  4  o 521.896 22.663  332.388   28.487  351.386   45.676  320.296   36.443  532.421 35.742  510.311 29.708  22.11005       46.47639 
1 1 1 -17 -2  5  o 462.924 20.915  261.264   23.315  256.370   38.035  264.210   29.509  454.574 34.925  464.171 26.442  -9.596588      43.80567 
1 1 1 -17 -2  6  o 539.972 23.934  356.446   31.124  362.388   50.306  352.762   39.616  538.962 38.924  534.969 30.804  3.993225       49.63821 
1 1 1 -17 -2  7  o 218.391 17.314  58.271    9.0539  58.271    9.0539  0.0000    0.0000  218.391 17.314  ?       ?       0.000000       17.31363 
1 1 1 -17 -2  8  o 127.716 13.963  20.003    4.2351  19.664    7.6788  20.151    5.0772  124.445 26.379  127.736 16.876  -3.291634      31.31515 
1 1 1 -17 -2  9  o 210.437 11.519  53.775    5.8299  45.801    9.4510  58.674    7.4071  192.794 20.625  219.536 14.049  -26.74129      24.95531 
1 1 1 -17 -2  10 o 96.273  31.487  11.082    8.4266  0.0000    0.0000  11.082    8.4266  ?       ?       96.273  31.487  0.000000       31.48716 
1 1 1 -17 -2  11 o 223.594 14.291  60.930    7.6741  56.102    10.975  65.548    10.735  213.173 21.624  231.047 19.424  -17.87346      29.06691 
1 1 1 -17 -2  12 o 45.753  20.415  -1.8265   4.5839  -1.7473   8.4487  -1.8595   5.4569  64.579  28.312  50.523  22.424  14.05668       36.11681 
1 1 1 -17 -2  13 o 188.419 15.119  43.457    6.8196  54.230    10.465  35.506    8.9909  209.398 20.983  168.616 22.659  40.78107       30.88223 
1 1 1 -17 -2  14 o 322.500 23.603  128.815   18.250  127.559   22.914  130.993   30.179  318.393 30.170  317.842 40.229  0.5509338      50.28506 
1 1 1 -17 -2  15 o 141.801 14.199  24.717    4.7956  40.914    9.4253  19.059    5.5706  181.009 22.021  123.270 19.355  57.73945       29.31775 
1 1 1 -17 -2  16 o 305.721 14.615  114.235   10.756  112.730   19.087  114.936   13.020  299.443 26.682  305.779 17.713  -6.335846      32.02600 
1 1 1 -17 -2  17 o 562.863 31.892  404.917   43.160  0.0000    0.0000  404.917   43.160  ?       ?       562.863 31.892  0.000000       31.89213 
1 1 1 -17 -2  18 o 265.050 17.808  86.829    11.329  103.464   18.181  76.268    14.486  285.467 26.689  245.646 24.764  39.82129       36.40801 
1 1 1 -17 -2  19 o 45.632  19.932  -0.6997   4.1537  -4.2565   8.9858  0.2668    4.6842  61.600  27.935  51.092  21.725  10.50785       35.38902 
1 1 1 -17 -2  20 o 242.397 21.112  73.871    12.232  73.871    12.232  0.0000    0.0000  242.397 21.112  ?       ?       0.000000       21.11237 
1 1 1 -17 -2  21 o 100.528 20.526  13.069    4.8130  23.294    8.3799  8.0356    5.8795  132.630 27.088  80.147  26.306  52.48297       37.75925 
1 1 1 -17 -2  22 o 410.826 19.647  212.086   19.430  201.061   29.034  221.029   26.148  388.590 31.210  413.012 26.361  -24.42224      40.85349 
1 1 1 -17 -2  23 o 101.017 21.017  13.364    4.9585  0.0000    0.0000  13.364    4.9585  ?       ?       101.017 21.017  0.000000       21.01696 
1 1 1 -17 -2  24 o 143.855 15.634  26.021    5.3423  38.102    12.435  23.287    5.9162  165.127 32.350  134.857 18.672  30.27046       37.35168 
1 1 1 -17 -2  25 o 253.746 15.529  80.666    9.4678  98.016    15.928  71.188    11.773  272.729 24.451  234.808 20.990  37.92143       32.22413 
1 1 1 -17 -2  26 o 270.276 29.361  100.432   18.851  100.432   18.851  0.0000    0.0000  270.276 29.361  ?       ?       0.000000       29.36137 
1 1 1 -17 -1  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 -1  2  f 748.927 37.120  694.306   66.907  721.200   135.521 685.638   76.938  733.806 77.675  740.988 43.195  -7.181824      88.87763 
1 1 1 -17 -1  3  o 671.921 38.494  560.460   62.183  0.0000    0.0000  560.460   62.183  ?       ?       671.921 38.494  0.000000       38.49417 
1 1 1 -17 -1  4  o 149.670 14.900  27.411    5.3126  15.852    8.4444  34.984    6.8348  111.868 30.455  168.975 16.984  -57.10635      34.87083 
1 1 1 -17 -1  5  o 584.282 23.880  417.005   33.614  443.337   47.774  391.187   47.305  599.252 33.151  562.059 35.036  37.19287       48.23393 
1 1 1 -17 -1  6  o 522.428 26.112  334.480   32.830  334.480   32.830  0.0000    0.0000  522.428 26.112  ?       ?       0.000000       26.11202 
1 1 1 -17 -1  7  o 348.377 14.231  147.332   11.944  145.965   16.129  148.992   17.773  345.922 19.391  349.152 21.185  -3.230072      28.71930 
1 1 1 -17 -1  8  o 274.980 13.192  91.818    8.7319  55.459    15.920  107.462   10.443  209.732 32.492  297.349 14.592  -87.61742      35.61778 
1 1 1 -17 -1  9  o 411.578 44.015  215.577   43.057  0.0000    0.0000  215.577   43.057  ?       ?       411.578 44.015  0.000000       44.01471 
1 1 1 -17 -1  10 o 213.670 16.456  55.806    8.4237  54.919    12.134  56.631    11.703  210.407 24.336  213.999 23.013  -3.592545      33.49416 
1 1 1 -17 -1  11 o 550.128 19.299  369.548   25.593  354.287   36.646  384.077   35.757  535.047 28.472  558.000 26.620  -22.95276      38.97788 
1 1 1 -17 -1  12 o 186.508 16.217  42.643    7.2296  23.713    11.017  56.960    9.5811  135.199 33.837  215.295 18.616  -80.09612      38.61960 
1 1 1 -17 -1  13 o 559.190 33.416  393.216   44.906  393.216   44.906  0.0000    0.0000  559.190 33.416  ?       ?       0.000000       33.41562 
1 1 1 -17 -1  14 o 699.307 24.778  604.944   41.766  705.701   67.490  542.409   53.170  743.746 37.710  655.410 33.716  88.33557       50.58469 
1 1 1 -17 -1  15 o 622.595 29.113  486.055   43.639  477.895   56.860  497.751   68.071  608.523 38.907  612.930 46.345  -4.406189      60.51117 
1 1 1 -17 -1  16 o 65.322  24.111  4.2583    5.0215  0.0000    0.0000  4.2583    5.0215  ?       ?       65.322  24.111  0.000000       24.11058 
1 1 1 -17 -1  17 o 251.997 12.652  77.540    7.6725  85.551    12.480  72.672    9.7283  262.610 19.830  242.906 16.690  19.70380       25.91925 
1 1 1 -17 -1  18 o 397.934 22.257  197.674   21.298  206.447   31.688  190.446   28.763  398.814 33.212  384.496 31.255  14.31824       45.60627 
1 1 1 -17 -1  19 o 94.611  34.431  10.261    10.184  10.261    10.184  0.0000    0.0000  94.611  34.431  ?       ?       0.000000       34.43051 
1 1 1 -17 -1  20 o 221.533 15.677  60.690    8.3302  59.770    11.534  61.692    12.043  217.228 22.311  220.421 22.968  -3.192963      32.02027 
1 1 1 -17 -1  21 o 60.138  21.133  4.0895    3.8018  4.4278    8.2414  3.9981    4.2850  74.900  30.005  61.264  22.328  13.63603       37.40104 
1 1 1 -17 -1  22 o 175.233 16.068  38.354    6.7222  0.0000    0.0000  38.354    6.7222  ?       ?       175.233 16.068  0.000000       16.06839 
1 1 1 -17 -1  23 o 98.767  22.311  12.901    5.1939  20.343    12.089  11.216    5.7519  118.998 37.602  91.505  25.226  27.49337       45.27951 
1 1 1 -17 -1  24 o 152.081 17.291  29.318    6.2359  32.895    12.384  28.103    7.2178  151.447 34.626  147.292 20.882  4.154404       40.43567 
1 1 1 -17 -1  25 o 119.957 38.949  21.737    12.906  21.737    12.906  0.0000    0.0000  119.957 38.949  ?       ?       0.000000       38.94876 
1 1 1 -17 0   1  f 432.194 26.312  228.857   27.325  243.886   48.690  221.949   33.013  439.526 46.595  423.954 32.502  15.57275       56.81072 
1 1 1 -17 0   2  o 136.010 21.054  23.012    6.6900  0.0000    0.0000  23.012    6.6900  ?       ?       136.010 21.054  0.000000       21.05378 
1 1 1 -17 0   3  o 527.359 20.909  338.718   26.568  342.615   37.709  334.877   37.437  528.021 29.701  521.965 29.833  6.055786       42.09669 
1 1 1 -17 0   4  o 1224.50 43.788  1872.58   129.241 1906.82   170.746 1826.64   197.764 1220.28 58.125  1179.57 69.757  40.70764       90.79915 
1 1 1 -17 0   5  o 281.688 17.041  96.630    11.535  96.630    11.535  0.0000    0.0000  281.688 17.041  ?       ?       0.000000       17.04100 
1 1 1 -17 0   6  o 335.365 13.899  136.490   11.229  136.046   14.950  137.063   17.008  334.117 18.607  334.907 21.144  -0.7901917     28.16548 
1 1 1 -17 0   7  o 274.432 14.752  91.566    9.7381  62.949    15.523  110.137   12.505  224.647 29.320  300.675 17.300  -76.02759      34.04368 
1 1 1 -17 0   8  o 123.661 21.853  19.185    6.2855  0.0000    0.0000  19.185    6.2855  ?       ?       123.661 21.853  0.000000       21.85267 
1 1 1 -17 0   9  o 207.814 18.849  52.983    9.3540  54.736    10.881  48.021    18.309  210.712 21.700  192.431 40.684  18.28096       46.10924 
1 1 1 -17 0   10 o 184.502 15.471  41.629    6.8279  51.496    10.737  34.929    8.8473  204.112 22.143  167.597 22.428  36.51489       31.51714 
1 1 1 -17 0   11 o 388.761 14.785  183.842   13.852  176.513   20.167  190.387   19.059  379.126 22.129  394.373 20.083  -15.24698      29.88391 
1 1 1 -17 0   12 o 477.593 30.668  284.661   35.174  284.661   35.174  0.0000    0.0000  477.593 30.668  ?       ?       0.000000       30.66811 
1 1 1 -17 0   13 o 177.313 13.099  38.386    5.5679  66.015    9.6090  24.420    6.8318  232.009 17.279  139.693 20.898  92.31503       27.11657 
1 1 1 -17 0   14 o 203.239 14.888  50.562    7.2544  44.897    10.880  55.097    9.7339  189.188 24.388  211.244 19.299  -22.05666      31.10041 
1 1 1 -17 0   15 o 153.434 23.761  29.768    8.5175  0.0000    0.0000  29.768    8.5175  ?       ?       153.434 23.761  0.000000       23.76126 
1 1 1 -17 0   16 o 181.428 15.073  40.467    6.5425  42.064    9.9154  39.235    8.7069  182.886 22.962  177.200 20.745  5.686111       30.94487 
1 1 1 -17 0   17 o 206.477 12.628  52.131    6.2647  59.441    10.444  48.022    7.8296  218.512 20.020  197.210 16.599  21.30150       26.00590 
1 1 1 -17 0   18 o 167.650 30.268  36.849    11.800  36.849    11.800  0.0000    0.0000  167.650 30.268  ?       ?       0.000000       30.26765 
1 1 1 -17 0   19 o 187.460 14.744  43.347    6.6192  46.582    12.387  42.054    7.8310  189.442 27.920  183.705 17.883  5.737381       33.15625 
1 1 1 -17 0   20 o 47.661  20.938  -0.9239   4.6426  0.1757    7.7231  -1.5461   5.8093  64.010  27.571  52.240  23.164  11.76969       36.01029 
1 1 1 -17 0   21 o 64.198  24.669  3.8236    5.3758  0.0000    0.0000  3.8236    5.3758  ?       ?       64.198  24.669  0.000000       24.66883 
1 1 1 -17 0   22 o 187.042 13.464  43.269    6.0394  35.418    12.003  45.931    6.9884  160.428 32.112  192.120 15.190  -31.69194      35.52367 
1 1 1 -17 0   23 o 102.339 18.693  13.530    4.4484  35.096    11.109  9.4115    4.8546  160.354 29.793  84.234  23.157  76.12015       37.73363 
1 1 1 -17 0   24 o 72.704  26.369  6.1998    5.9663  11.132    11.238  4.2640    7.0403  94.644  35.836  69.740  27.801  24.90414       45.35595 
1 1 1 -17 0   25 o 192.376 21.462  48.125    9.7983  41.006    13.181  56.918    14.649  169.176 33.458  202.094 31.014  -32.91791      45.62076 
1 1 1 -17 1   1  f 1013.08 57.370  1309.05   139.743 0.0000    0.0000  1309.05   139.743 ?       ?       1013.08 57.370  0.000000       57.37038 
1 1 1 -17 1   2  o 582.842 20.013  413.269   28.119  420.286   39.895  406.342   39.640  585.519 28.307  575.605 28.615  9.913818       40.25002 
1 1 1 -17 1   3  o 380.469 14.000  175.555   12.838  184.658   18.361  166.849   17.957  389.367 19.595  369.963 20.181  19.40372       28.12909 
1 1 1 -17 1   4  o 401.029 21.250  196.204   20.501  196.204   20.501  0.0000    0.0000  401.029 21.250  ?       ?       0.000000       21.25020 
1 1 1 -17 1   5  o 301.082 14.612  110.107   10.590  92.986    15.207  126.226   14.756  275.273 23.095  321.751 19.081  -46.47812      29.95820 
1 1 1 -17 1   6  o 181.928 14.489  40.364    6.3112  22.485    10.112  51.772    8.0775  132.600 31.965  205.928 16.382  -73.32779      35.91870 
1 1 1 -17 1   7  o 278.549 19.837  94.875    13.253  0.0000    0.0000  94.875    13.253  ?       ?       278.549 19.837  0.000000       19.83680 
1 1 1 -17 1   8  o 142.741 19.082  25.220    6.4114  30.176    13.305  23.722    7.3171  152.922 36.538  137.633 22.820  15.28902       43.07869 
1 1 1 -17 1   9  o 366.128 18.750  163.601   16.519  159.594   21.337  169.595   26.098  360.164 24.688  369.878 29.469  -9.713959      38.44357 
1 1 1 -17 1   10 o 492.801 19.493  296.578   23.146  291.045   30.587  303.992   35.406  485.932 26.169  495.172 29.754  -9.240448      39.62486 
1 1 1 -17 1   11 o 364.471 20.803  162.926   18.229  162.926   18.229  0.0000    0.0000  364.471 20.803  ?       ?       0.000000       20.80309 
1 1 1 -17 1   12 o 597.383 17.197  435.350   24.776  460.135   30.432  386.623   42.669  612.777 20.600  555.803 31.933  56.97430       38.00137 
1 1 1 -17 1   13 o 833.503 32.900  873.212   66.074  897.992   94.036  849.047   92.861  828.149 47.229  804.109 48.054  24.04016       67.37740 
1 1 1 -17 1   14 o 622.475 31.256  487.779   46.821  0.0000    0.0000  487.779   46.821  ?       ?       622.475 31.256  0.000000       31.25609 
1 1 1 -17 1   15 o 117.222 22.430  17.514    6.1167  18.627    10.486  16.940    7.5306  119.347 34.471  114.218 27.616  5.128593       44.16880 
1 1 1 -17 1   16 o 176.699 16.954  38.609    7.1440  40.053    10.743  37.464    9.5655  177.326 25.855  172.129 23.642  5.196487       35.03449 
1 1 1 -17 1   17 o 262.113 22.966  86.159    14.386  86.159    14.386  0.0000    0.0000  262.113 22.966  ?       ?       0.000000       22.96635 
1 1 1 -17 1   18 o 467.666 20.883  272.265   23.518  269.667   29.129  277.130   39.860  461.396 26.258  458.115 36.338  3.281464       44.83213 
1 1 1 -17 1   19 o 270.047 14.709  89.737    9.5532  102.700   15.830  82.312    11.981  285.045 23.204  256.759 19.473  28.28607       30.29232 
1 1 1 -17 1   20 o 88.706  24.806  10.310    5.5188  0.0000    0.0000  10.310    5.5188  ?       ?       88.706  24.806  0.000000       24.80627 
1 1 1 -17 1   21 o 97.483  19.966  12.318    4.5406  8.0065    9.1880  13.711    5.2230  85.675  32.412  102.427 21.792  -16.75186      39.05623 
1 1 1 -17 1   22 o 206.591 14.823  53.035    7.3442  53.792    11.355  52.489    9.6297  203.804 23.508  203.245 19.879  0.5589905      30.78612 
1 1 1 -17 1   23 o 60.012  25.411  1.1686    6.3628  17.112    10.224  -8.9107   8.1290  110.121 34.550  50.787  24.171  59.33379       42.16593 
1 1 1 -17 1   24 o 314.551 19.627  126.209   14.831  132.660   19.905  118.159   22.235  315.895 26.339  291.730 32.100  24.16544       41.52325 
1 1 1 -17 1   25 o 84.000  26.734  9.4476    6.1015  17.494    11.901  6.5788    7.1064  109.608 37.449  75.970  28.556  33.63817       47.09407 
1 1 1 -17 2   1  o 490.526 18.164  292.422   21.473  307.862   28.391  271.782   32.824  502.208 23.481  470.388 29.046  31.82019       37.34991 
1 1 1 -17 2   2  o 388.419 16.691  183.300   15.615  188.032   22.183  178.652   21.984  392.175 23.537  382.147 23.949  10.02747       33.57914 
1 1 1 -17 2   3  o 782.484 44.172  766.033   83.107  766.033   83.107  0.0000    0.0000  782.484 44.172  ?       ?       0.000000       44.17233 
1 1 1 -17 2   4  o 125.826 20.675  19.750    6.0625  21.928    7.0698  13.698    11.785  132.311 22.965  109.239 37.266  23.07193       43.77370 
1 1 1 -17 2   5  o 394.281 21.624  189.839   20.504  162.775   29.101  216.523   28.896  361.954 33.689  419.387 28.712  -57.43243      44.26431 
1 1 1 -17 2   6  o 290.367 17.542  102.757   12.240  124.595   25.396  96.149    13.969  316.069 33.806  280.289 20.792  35.78049       39.68793 
1 1 1 -17 2   7  o 279.002 20.044  95.234    13.411  0.0000    0.0000  95.234    13.411  ?       ?       279.002 20.044  0.000000       20.04443 
1 1 1 -17 2   8  o 242.000 16.289  71.440    9.4614  65.457    12.354  79.928    14.714  230.475 22.488  254.505 24.240  -24.02940      33.06509 
1 1 1 -17 2   9  o 103.615 23.052  13.639    5.6176  12.888    7.9287  14.396    7.9604  101.421 30.163  106.480 29.798  -5.058502      42.40009 
1 1 1 -17 2   10 o 403.604 21.794  199.817   21.157  199.817   21.157  0.0000    0.0000  403.604 21.794  ?       ?       0.000000       21.79416 
1 1 1 -17 2   11 o 618.835 26.138  472.939   38.962  636.437   55.853  317.959   54.378  713.743 32.498  495.388 45.993  218.3550       56.31590 
1 1 1 -17 2   12 o 151.973 15.315  28.383    5.5424  19.597    8.0892  36.156    7.6091  123.439 27.813  171.048 18.732  -47.60866      33.53267 
1 1 1 -17 2   13 o 271.520 20.824  90.992    13.546  0.0000    0.0000  90.992    13.546  ?       ?       271.520 20.824  0.000000       20.82398 
1 1 1 -17 2   14 o 137.636 15.316  23.379    5.0033  22.148    8.5868  24.011    6.1564  130.885 28.020  138.746 18.868  -7.860718      33.78022 
1 1 1 -17 2   15 o 541.078 20.657  361.483   26.934  384.253   42.076  345.673   35.059  549.558 31.849  524.377 27.793  25.18115       42.27089 
1 1 1 -17 2   16 o 240.696 15.523  71.170    8.9724  68.024    13.292  73.804    12.161  232.499 24.026  243.444 20.894  -10.94521      31.84015 
1 1 1 -17 2   17 o 379.023 19.265  177.887   17.570  161.249   22.784  202.301   27.599  356.738 26.647  398.150 28.909  -41.41214      39.31646 
1 1 1 -17 2   18 o 150.170 17.290  28.138    6.1542  28.351    9.9432  28.006    7.8354  146.706 29.101  148.152 22.623  -1.446014      36.86026 
1 1 1 -17 2   19 o 87.970  25.778  10.058    5.8264  19.636    11.699  6.8990    6.7189  120.025 36.847  78.039  28.025  41.98647       46.29354 
1 1 1 -17 2   20 o 152.836 33.252  31.994    11.920  20.171    17.399  42.450    16.363  122.681 44.948  172.500 40.060  -49.81890      60.20915 
1 1 1 -17 2   21 o 312.787 15.269  121.244   11.496  120.201   16.755  122.172   15.802  306.623 22.797  310.285 21.222  -3.661957      31.14579 
1 1 1 -17 2   22 o 278.997 13.286  96.073    8.9230  84.422    13.379  105.408   11.975  256.762 21.788  290.162 17.172  -33.40051      27.74178 
1 1 1 -17 2   23 o 175.147 22.788  40.025    9.4077  40.025    9.4077  0.0000    0.0000  175.147 22.788  ?       ?       0.000000       22.78833 
1 1 1 -17 2   24 o 45.944  20.582  -1.5627   4.7092  -2.4219   8.0814  -1.1209   5.7947  59.304  26.731  52.230  23.149  7.074146       35.36128 
1 1 1 -17 3   1  o 193.800 13.880  45.714    6.4510  45.967    10.469  45.558    8.1908  192.981 22.918  192.959 17.782  0.2165222E-01  29.00746 
1 1 1 -17 3   2  o 115.015 18.524  16.461    4.9689  19.624    7.1359  13.483    6.9233  124.749 24.568  103.208 27.350  21.54162       36.76427 
1 1 1 -17 3   3  o 342.343 28.247  144.383   23.139  144.383   23.139  0.0000    0.0000  342.343 28.247  ?       ?       0.000000       28.24728 
1 1 1 -17 3   4  o 476.463 21.742  276.961   24.944  251.014   39.903  293.603   31.957  448.972 37.146  489.171 27.167  -40.19946      46.01990 
1 1 1 -17 3   5  o 660.166 28.322  535.121   45.035  432.251   71.771  601.929   57.839  581.762 51.636  697.453 34.456  -115.6906      62.07668 
1 1 1 -17 3   6  o 388.979 23.845  185.435   22.285  0.0000    0.0000  185.435   22.285  ?       ?       388.979 23.845  0.000000       23.84514 
1 1 1 -17 3   7  o 356.803 18.117  155.184   15.555  162.859   20.112  143.757   24.539  364.484 22.972  340.426 30.170  24.05792       37.92005 
1 1 1 -17 3   8  o 239.141 17.972  69.956    10.300  74.921    14.577  65.005    14.557  246.096 24.876  228.574 26.893  17.52110       36.63414 
1 1 1 -17 3   9  o 267.416 21.935  88.000    14.037  88.000    14.037  0.0000    0.0000  267.416 21.935  ?       ?       0.000000       21.93459 
1 1 1 -17 3   10 o 441.964 19.648  238.953   20.912  267.421   27.210  197.880   32.684  466.008 24.270  396.584 34.479  69.42355       42.16443 
1 1 1 -17 3   11 o 402.762 17.454  198.140   16.932  218.474   24.122  178.392   23.772  420.868 23.838  379.349 26.116  41.51837       35.35894 
1 1 1 -17 3   12 o 567.200 34.424  406.485   46.916  0.0000    0.0000  406.485   46.916  ?       ?       567.200 34.424  0.000000       34.42356 
1 1 1 -17 3   13 o 184.105 15.535  41.607    6.8404  42.069    9.8596  41.177    9.4981  183.425 22.752  181.613 22.118  1.811569       31.73134 
1 1 1 -17 3   14 o 196.017 14.684  47.106    6.8984  44.736    9.4721  49.782    10.067  189.448 21.066  199.931 21.177  -10.48355      29.87030 
1 1 1 -17 3   15 o 394.055 15.277  190.055   14.506  188.741   20.715  191.319   20.319  389.778 22.104  392.731 21.513  -2.953278      30.84476 
1 1 1 -17 3   16 o 371.414 25.216  173.490   22.477  173.490   22.477  0.0000    0.0000  371.414 25.216  ?       ?       0.000000       25.21595 
1 1 1 -17 3   17 o 83.710  22.231  9.0435    4.5680  0.7413    8.2996  12.651    5.4713  67.760  28.869  98.721  23.328  -30.96138      37.11679 
1 1 1 -17 3   18 o 157.964 14.276  30.817    5.3858  27.868    8.9505  32.491    6.7432  146.286 26.311  161.312 17.600  -15.02562      31.65456 
1 1 1 -17 3   19 o 185.415 18.195  43.039    8.0401  0.0000    0.0000  43.039    8.0401  ?       ?       185.415 18.195  0.000000       18.19531 
1 1 1 -17 3   20 o 142.473 16.722  25.481    5.6425  34.151    10.365  21.830    6.7264  160.496 27.755  129.815 22.263  30.68158       35.58091 
1 1 1 -17 3   21 o 215.370 12.202  57.070    6.3187  73.131    10.061  46.608    8.1198  241.649 17.361  192.535 17.665  49.11412       24.76851 
1 1 1 -17 3   22 o 184.228 20.981  43.581    9.1655  43.581    9.1655  0.0000    0.0000  184.228 20.981  ?       ?       0.000000       20.98069 
1 1 1 -17 3   23 o 90.104  23.736  10.913    5.2343  13.410    8.1206  9.1388    6.8464  98.481  30.777  83.853  28.407  14.62846       41.88294 
1 1 1 -17 4   1  o 283.494 15.148  97.669    10.330  87.856    16.309  104.244   13.349  267.108 25.604  292.359 19.015  -25.25110      31.89242 
1 1 1 -17 4   2  o 554.213 40.938  383.537   54.389  383.537   54.389  0.0000    0.0000  554.213 40.938  ?       ?       0.000000       40.93831 
1 1 1 -17 4   3  o 637.313 27.250  497.768   41.830  444.535   66.760  532.177   53.673  593.439 46.980  656.305 33.990  -62.86560      57.98652 
1 1 1 -17 4   4  o 229.743 14.695  64.234    8.1080  53.148    12.365  72.594    10.739  207.105 25.252  243.771 18.382  -36.66588      31.23452 
1 1 1 -17 4   5  o 387.448 23.458  183.865   21.839  0.0000    0.0000  183.865   21.839  ?       ?       387.448 23.458  0.000000       23.45784 
1 1 1 -17 4   6  o 271.752 15.062  89.854    9.8433  95.354    14.126  84.665    13.723  278.931 21.135  262.600 21.844  16.33054       30.39476 
1 1 1 -17 4   7  o 200.255 16.964  49.078    8.1242  36.875    10.689  65.768    12.501  171.415 26.699  230.941 22.715  -59.52646      35.05429 
1 1 1 -17 4   8  o 231.025 25.718  66.297    14.102  66.297    14.102  0.0000    0.0000  231.025 25.718  ?       ?       0.000000       25.71834 
1 1 1 -17 4   9  o 176.746 15.852  38.279    6.6922  48.921    9.9704  29.554    9.0281  198.980 21.075  153.159 25.298  45.82045       32.92667 
1 1 1 -17 4   10 o 360.092 20.391  159.072   17.654  192.117   25.294  127.683   24.652  393.643 26.775  318.450 32.521  75.19226       42.12492 
1 1 1 -17 4   11 o 191.603 23.089  45.754    10.466  0.0000    0.0000  45.754    10.466  ?       ?       191.603 23.089  0.000000       23.08929 
1 1 1 -17 4   12 o 66.170  26.658  2.6315    6.5441  2.5956    10.321  2.6557    8.4625  79.297  32.884  73.243  30.013  6.054436       44.52179 
1 1 1 -17 4   13 o 256.143 15.099  80.273    9.2959  73.745    13.276  86.553    13.021  243.346 22.865  264.537 20.548  -21.19040      30.74188 
1 1 1 -17 4   14 o 512.462 27.379  329.874   33.750  335.821   47.988  324.053   47.476  506.564 39.553  497.250 39.882  9.314117       56.16891 
1 1 1 -17 4   15 o 505.124 31.126  325.848   37.774  325.848   37.774  0.0000    0.0000  505.124 31.126  ?       ?       0.000000       31.12625 
1 1 1 -17 4   16 o 234.885 18.571  68.430    10.446  55.053    15.063  80.821    14.498  205.419 31.367  253.217 24.002  -47.79738      39.49613 
1 1 1 -17 4   17 o 384.469 22.710  185.484   20.985  183.563   24.111  191.485   42.615  379.916 26.453  366.373 49.440  13.54321       56.07177 
1 1 1 -17 4   18 o 104.911 26.420  14.544    6.6866  0.0000    0.0000  14.544    6.6866  ?       ?       104.911 26.420  0.000000       26.41953 
1 1 1 -17 4   19 o 221.443 20.746  61.976    10.962  55.699    22.407  63.950    12.568  192.012 48.368  223.504 23.651  -31.49150      53.84085 
1 1 1 -17 4   20 f 181.759 17.966  41.559    7.7805  55.069    12.536  33.094    9.9231  205.368 25.856  158.031 26.977  47.33728       37.36649 
1 1 1 -17 4   21 o 164.691 26.845  36.071    10.306  36.071    10.306  0.0000    0.0000  164.691 26.845  ?       ?       0.000000       26.84457 
1 1 1 -17 4   22 o 182.901 14.074  41.624    6.1668  42.210    10.010  41.266    7.8290  179.493 23.676  180.313 18.235  -0.8203735     29.88447 
1 1 1 -17 4   23 o 246.818 13.330  75.506    7.9136  75.089    11.748  75.852    10.707  242.054 20.290  244.628 18.261  -2.573502      27.29802 
1 1 1 -17 5   1  o 568.196 41.826  403.731   56.973  403.731   56.973  0.0000    0.0000  568.196 41.826  ?       ?       0.000000       41.82566 
1 1 1 -17 5   2  o 908.273 40.173  1027.00   87.873  1077.92   139.996 993.893   112.880 909.615 64.161  883.505 53.167  26.11035       83.32690 
1 1 1 -17 5   3  o 573.494 20.963  400.863   28.976  344.338   40.856  458.066   41.101  527.974 32.206  610.870 27.943  -82.89600      42.63874 
1 1 1 -17 5   4  o 152.140 33.219  29.622    11.859  0.0000    0.0000  29.622    11.859  ?       ?       152.140 33.219  0.000000       33.21944 
1 1 1 -17 5   5  o 164.557 14.849  33.106    5.8357  31.855    8.2188  34.378    8.2876  160.203 21.816  166.678 21.065  -6.475128      30.32630 
1 1 1 -17 5   6  o 438.263 19.076  234.257   20.135  229.829   28.868  238.451   28.099  431.601 27.854  440.077 26.571  -8.475800      38.49474 
1 1 1 -17 5   7  o 275.018 17.809  92.416    11.761  97.338    17.564  88.416    15.835  280.346 26.256  267.451 24.806  12.89523       36.12126 
1 1 1 -17 5   8  f 525.407 23.960  339.266   30.312  312.962   39.119  378.789   47.951  500.830 32.529  548.991 36.384  -48.16074      48.80542 
1 1 1 -17 5   9  o 455.684 17.815  253.486   19.561  305.724   30.517  217.055   25.485  497.679 25.484  419.204 25.299  78.47479       35.90948 
1 1 1 -17 5   10 o 680.052 34.268  581.784   56.080  585.872   113.926 580.477   64.425  635.628 75.728  674.630 39.732  -39.00220      85.51814 
1 1 1 -17 5   11 o 65.969  27.159  1.8808    6.9715  0.0000    0.0000  1.8808    6.9715  ?       ?       65.969  27.159  0.000000       27.15946 
1 1 1 -17 5   12 o 454.311 19.410  253.597   21.240  246.232   30.054  260.946   30.023  443.352 28.225  456.961 27.339  -13.60931      39.29483 
1 1 1 -17 5   13 o 379.365 15.005  175.886   13.715  173.510   19.434  178.245   19.359  374.340 21.596  379.597 21.209  -5.257111      30.26845 
1 1 1 -17 5   14 o 189.973 22.255  45.286    10.014  45.286    10.014  0.0000    0.0000  189.973 22.255  ?       ?       0.000000       22.25458 
1 1 1 -17 5   15 o 217.423 13.422  57.890    7.0109  61.439    10.135  54.634    9.7089  222.440 19.055  209.559 19.411  12.88089       27.20069 
1 1 1 -17 5   16 o 249.687 16.173  76.876    9.6967  74.949    12.806  79.467    14.846  244.384 21.937  250.359 24.892  -5.975113      33.17907 
1 1 1 -17 5   17 o 370.633 24.648  174.072   21.930  0.0000    0.0000  174.072   21.930  ?       ?       370.633 24.648  0.000000       24.64809 
1 1 1 -17 5   18 o 146.752 16.278  26.887    5.6702  26.314    8.2924  27.391    7.7708  142.077 25.093  145.915 22.805  -3.838425      33.90752 
1 1 1 -17 5   19 o 199.678 14.787  49.405    7.0778  46.106    14.547  50.429    8.1014  183.208 34.144  200.982 16.851  -17.77467      38.07584 
1 1 1 -17 5   20 o 105.341 32.250  15.176    8.9701  15.176    8.9701  0.0000    0.0000  105.341 32.250  ?       ?       0.000000       32.24990 
1 1 1 -17 5   21 o 203.632 14.351  51.517    7.0103  42.957    10.267  58.994    9.5952  181.250 24.056  215.968 18.583  -34.71797      30.39795 
1 1 1 -17 5   22 o 67.469  23.667  5.4329    4.7669  9.5715    8.2096  3.3278    5.8550  86.948  31.007  63.606  25.354  23.34193       40.05301 
1 1 1 -17 6   1  o 763.778 28.116  715.485   51.757  695.412   79.333  730.359   68.291  744.300 44.351  767.300 36.974  -23.00012      57.74145 
1 1 1 -17 6   2  o 177.256 12.479  38.228    5.3060  28.478    7.6311  47.355    7.3826  151.457 21.471  196.985 15.652  -45.52768      26.57076 
1 1 1 -17 6   3  o 404.874 29.993  202.547   29.109  0.0000    0.0000  202.547   29.109  ?       ?       404.874 29.993  0.000000       29.99290 
1 1 1 -17 6   4  o 438.774 17.093  234.223   18.072  236.979   27.974  232.249   23.675  438.966 26.520  435.655 22.587  3.310608       34.83527 
1 1 1 -17 6   5  o 497.528 17.838  301.408   21.392  323.832   30.519  279.749   29.994  513.726 24.679  476.915 26.150  36.81076       35.95679 
1 1 1 -17 6   6  o 556.907 20.873  379.051   28.014  386.014   37.014  369.714   42.862  559.494 27.487  545.136 32.718  14.35815       42.73164 
1 1 1 -17 6   7  o 280.070 20.682  96.312    13.885  96.312    13.885  0.0000    0.0000  280.070 20.682  ?       ?       0.000000       20.68157 
1 1 1 -17 6   8  o 154.800 12.892  29.270    4.7743  35.767    7.6144  25.062    6.1287  170.213 18.845  142.242 18.268  27.97084       26.24585 
1 1 1 -17 6   9  o 282.625 13.515  97.224    9.1952  99.676    12.444  94.275    13.647  285.236 18.166  276.790 20.569  8.445251       27.44200 
1 1 1 -17 6   10 o 223.003 20.159  61.403    10.736  0.0000    0.0000  61.403    10.736  ?       ?       223.003 20.159  0.000000       20.15882 
1 1 1 -17 6   11 o 258.472 13.201  81.434    8.2103  71.923    11.503  91.312    11.723  241.339 19.919  272.665 17.907  -31.32687      26.78506 
1 1 1 -17 6   12 o 84.765  23.604  9.1646    5.0081  8.6310    6.6717  9.8533    7.5799  84.676  28.033  90.193  29.881  -5.517082      40.97253 
1 1 1 -17 6   13 o 291.025 19.224  104.637   13.431  104.637   13.431  0.0000    0.0000  291.025 19.224  ?       ?       0.000000       19.22441 
1 1 1 -17 6   14 o 99.018  24.386  12.707    5.7904  13.627    7.2859  11.131    9.5402  102.295 28.464  96.543  33.507  5.751778       43.96482 
1 1 1 -17 6   15 f 443.626 23.539  246.627   25.121  259.673   29.182  209.297   49.362  452.788 26.816  378.777 55.637  74.01062       61.76196 
1 1 1 -17 6   16 o 317.804 23.421  127.332   17.843  0.0000    0.0000  127.332   17.843  ?       ?       317.804 23.421  0.000000       23.42076 
1 1 1 -17 6   17 o 111.826 24.900  16.420    6.5497  16.272    9.3368  16.563    9.1903  110.086 32.730  110.978 32.335  -0.8918304     46.00897 
1 1 1 -17 6   18 o 204.570 19.334  52.675    9.4352  45.217    18.004  55.498    11.078  176.240 42.756  208.633 22.342  -32.39281      48.24139 
1 1 1 -17 6   19 o 66.031  28.105  1.1769    7.8520  1.1769    7.8520  0.0000    0.0000  66.031  28.105  ?       ?       0.000000       28.10475 
1 1 1 -17 6   20 o 72.785  29.088  4.4499    7.7261  9.7576    8.8471  -12.6025  15.858  89.095  32.138  72.834  34.397  16.26142       47.07405 
1 1 1 -17 6   21 o 200.221 17.591  50.608    8.4171  44.760    11.588  57.139    12.247  182.927 27.053  208.540 24.811  -25.61328      36.70757 
1 1 1 -17 7   1  o 358.294 13.813  155.784   11.926  114.758   16.433  201.444   17.335  306.000 22.399  406.857 17.691  -100.8562      28.54241 
1 1 1 -17 7   2  o 311.379 25.908  119.473   19.300  0.0000    0.0000  119.473   19.300  ?       ?       311.379 25.908  0.000000       25.90836 
1 1 1 -17 7   3  o 401.589 15.327  195.976   14.833  204.917   21.218  187.431   20.743  409.355 21.546  391.332 22.045  18.02338       30.82510 
1 1 1 -17 7   4  o 304.008 13.303  112.245   9.7403  122.136   14.112  103.245   13.461  316.260 18.564  290.544 19.300  25.71558       26.77897 
1 1 1 -17 7   5  o 543.393 20.656  360.856   27.049  351.235   35.776  373.694   41.328  533.413 27.878  548.669 31.330  -15.25531      41.93715 
1 1 1 -17 7   6  o 451.588 27.423  252.196   29.757  252.196   29.757  0.0000    0.0000  451.588 27.423  ?       ?       0.000000       27.42317 
1 1 1 -17 7   7  o 315.522 14.707  121.217   11.172  148.834   16.049  95.253    15.562  348.701 19.138  277.673 23.432  71.02744       30.25443 
1 1 1 -17 7   8  o 188.848 14.395  43.590    6.5134  37.500    9.2410  49.603    9.1819  173.413 22.611  200.616 19.192  -27.20227      29.65726 
1 1 1 -17 7   9  o 272.484 25.907  92.578    16.838  0.0000    0.0000  92.578    16.838  ?       ?       272.484 25.907  0.000000       25.90744 
1 1 1 -17 7   10 o 472.701 22.021  275.609   25.061  277.618   40.145  274.327   32.080  466.295 35.938  468.246 28.513  -1.950653      45.87503 
1 1 1 -17 7   11 o 305.205 15.300  113.924   11.238  119.704   16.052  108.368   15.738  310.929 21.517  295.522 22.222  15.40674       30.93184 
1 1 1 -17 7   12 o 263.896 26.405  87.814    16.597  87.814    16.597  0.0000    0.0000  263.896 26.405  ?       ?       0.000000       26.40542 
1 1 1 -17 7   13 o 167.838 16.042  34.792    6.4211  35.294    9.7259  34.404    8.5492  166.477 24.968  165.283 21.968  1.194016       33.25669 
1 1 1 -17 7   14 o 462.865 20.024  265.511   22.323  271.850   31.600  259.195   31.540  462.341 28.448  450.862 29.132  11.47852       40.71768 
1 1 1 -17 7   15 o 288.469 19.429  103.512   13.452  0.0000    0.0000  103.512   13.452  ?       ?       288.469 19.429  0.000000       19.42917 
1 1 1 -17 7   16 o 213.898 13.402  56.214    6.8859  49.458    9.3832  64.099    10.137  198.481 19.848  226.653 18.691  -28.17145      27.26297 
1 1 1 -17 7   17 o 148.917 18.606  27.973    6.5436  33.281    10.279  24.357    8.4849  158.812 27.823  135.766 26.838  23.04596       38.65763 
1 1 1 -17 7   18 o 196.911 15.916  48.262    7.5019  47.839    9.2306  49.087    12.876  194.392 19.951  192.471 28.575  1.920593       34.85110 
1 1 1 -17 7   19 o 194.337 18.274  47.597    8.4732  41.615    9.7346  66.295    17.211  179.422 23.001  219.839 33.484  -40.41687      40.62332 
1 1 1 -17 7   20 o 92.688  25.565  11.558    5.9060  10.526    8.0800  12.743    8.6543  89.993  30.853  97.132  31.918  -7.138512      44.39209 
1 1 1 -17 7   21 o 115.413 32.496  18.844    9.4368  0.0000    0.0000  18.844    9.4368  ?       ?       115.413 32.496  0.000000       32.49628 
1 1 1 -17 8   1  o 431.654 20.673  227.532   21.481  227.433   50.117  227.554   23.776  420.002 50.433  431.108 22.926  -11.10568      55.39994 
1 1 1 -17 8   2  o 118.558 23.638  17.776    6.5284  24.802    10.851  13.791    8.1730  138.917 32.871  104.691 30.490  34.22624       44.83451 
1 1 1 -17 8   3  o 56.862  23.893  0.5851    5.5560  -3.8213   8.4025  4.0085    7.4063  60.965  27.387  73.322  28.737  -12.35714      39.69743 
1 1 1 -17 8   4  o 465.872 20.043  265.234   22.490  275.138   32.004  255.572   31.611  471.701 28.233  454.273 28.974  17.42755       40.45452 
1 1 1 -17 8   5  o 196.208 25.016  48.013    11.581  48.013    11.581  0.0000    0.0000  196.208 25.016  ?       ?       0.000000       25.01631 
1 1 1 -17 8   6  o 252.190 18.366  77.959    11.106  91.878    16.586  66.645    14.953  272.069 25.549  230.850 27.361  41.21985       37.43505 
1 1 1 -17 8   7  o 190.805 14.988  44.540    6.8489  49.104    12.394  42.534    8.2177  197.733 26.639  185.760 18.573  11.97327       32.47423 
1 1 1 -17 8   8  o 465.240 23.988  267.415   26.852  0.0000    0.0000  267.415   26.852  ?       ?       465.240 23.988  0.000000       23.98802 
1 1 1 -17 8   9  o 88.785  21.762  10.076    4.6279  15.033    6.3341  4.4011    6.7780  108.181 24.785  71.829  27.674  36.35249       37.15068 
1 1 1 -17 8   10 o 295.166 13.884  106.314   9.8660  118.264   15.150  97.515    13.000  309.470 20.391  281.243 19.263  28.22638       28.05123 
1 1 1 -17 8   11 o 76.329  26.363  6.6880    5.9030  6.6880    5.9030  0.0000    0.0000  76.329  26.363  ?       ?       0.000000       26.36329 
1 1 1 -17 8   12 o 230.007 17.688  65.315    9.7464  64.723    11.128  67.267    20.196  228.116 20.422  224.624 38.634  3.492355       43.69925 
1 1 1 -17 8   13 o 236.042 13.521  68.215    7.6730  67.068    10.082  69.794    11.829  232.760 18.082  236.486 20.936  -3.725296      27.66357 
1 1 1 -17 8   14 o 135.294 30.829  24.340    9.8446  0.0000    0.0000  24.340    9.8446  ?       ?       135.294 30.829  0.000000       30.82933 
1 1 1 -17 8   15 o 373.167 17.277  172.241   15.523  167.806   22.046  176.602   21.861  363.386 25.287  373.480 24.378  -10.09332      35.12418 
1 1 1 -17 8   16 o 115.928 23.970  17.573    6.4869  27.172    11.828  13.443    7.7577  140.279 35.032  100.617 29.815  39.66129       46.00139 
1 1 1 -17 8   17 o 124.750 24.838  20.486    7.2176  24.711    9.3813  14.357    11.298  135.315 29.547  104.892 36.460  30.42344       46.92944 
1 1 1 -17 8   18 o 165.689 24.613  35.827    9.5467  35.827    9.5467  0.0000    0.0000  165.689 24.613  ?       ?       0.000000       24.61278 
1 1 1 -17 8   19 o 168.533 17.127  35.783    6.8720  37.072    8.6961  33.641    11.214  169.476 21.755  156.493 30.779  12.98282       37.69109 
1 1 1 -17 8   20 o 143.682 29.076  28.250    9.7392  0.0000    0.0000  28.250    9.7392  ?       ?       143.682 29.076  0.000000       29.07582 
1 1 1 -17 9   1  o 362.875 24.096  161.879   20.990  0.0000    0.0000  161.879   20.990  ?       ?       362.875 24.096  0.000000       24.09574 
1 1 1 -17 9   2  o 334.747 16.231  136.493   13.078  128.298   23.075  140.372   15.874  320.981 30.129  338.815 19.489  -17.83380      35.88305 
1 1 1 -17 9   3  o 348.801 15.957  148.183   13.402  138.709   20.518  155.232   17.699  335.089 25.556  355.953 20.684  -20.86392      32.87780 
1 1 1 -17 9   4  o 160.296 25.205  32.306    9.4327  32.306    9.4327  0.0000    0.0000  160.296 25.205  ?       ?       0.000000       25.20550 
1 1 1 -17 9   5  o 491.462 16.905  294.490   20.029  295.190   24.515  293.085   34.731  490.820 20.736  485.256 29.790  5.563507       36.29592 
1 1 1 -17 9   6  o 226.898 14.544  62.839    7.9248  56.998    11.698  67.795    10.774  214.239 22.975  234.784 19.174  -20.54463      29.92500 
1 1 1 -17 9   7  o 55.251  24.419  -1.8296   6.4043  0.0000    0.0000  -1.8296   6.4043  ?       ?       55.251  24.419  0.000000       24.41934 
1 1 1 -17 9   8  o 158.280 16.561  30.901    6.2347  34.945    8.7482  26.727    8.8878  167.092 22.238  144.671 26.420  22.42107       34.53316 
1 1 1 -17 9   9  o 225.990 16.994  62.793    9.2038  67.935    12.761  57.218    13.287  233.424 22.941  212.911 26.415  20.51355       34.98636 
1 1 1 -17 9   10 o 327.120 23.011  133.167   18.057  139.083   22.568  122.639   30.103  331.763 28.450  303.469 42.231  28.29413       50.92017 
1 1 1 -17 9   11 o 188.066 17.053  43.703    7.6585  43.649    9.5219  43.801    12.888  186.695 21.519  184.016 30.046  2.678909       36.95748 
1 1 1 -17 9   12 o 125.459 19.147  19.827    5.6159  15.894    8.5799  22.775    7.4282  109.979 30.993  133.255 23.971  -23.27599      39.18119 
1 1 1 -17 9   13 o 322.106 16.032  127.674   12.428  153.370   23.037  117.125   14.760  346.762 27.749  306.834 20.035  39.92758       34.22620 
1 1 1 -17 9   14 o 279.243 16.051  96.221    10.775  113.813   17.080  84.592    13.887  300.013 23.776  259.079 22.423  40.93478       32.68145 
1 1 1 -17 9   15 o 46.320  20.735  -1.8047   4.7700  -4.9176   6.6225  1.5513    6.8763  50.070  23.175  63.737  26.668  -13.66696      35.33066 
1 1 1 -17 9   16 o 123.212 18.383  19.271    5.3011  17.983    7.1497  20.843    7.9001  116.370 26.094  125.159 26.943  -8.789139      37.50813 
1 1 1 -17 9   17 o 126.693 26.538  21.396    7.8565  21.396    7.8565  0.0000    0.0000  126.693 26.538  ?       ?       0.000000       26.53756 
1 1 1 -17 9   18 o 127.741 21.655  21.214    6.4402  24.069    8.7507  17.841    9.5125  133.351 28.070  113.092 32.881  20.25904       43.23344 
1 1 1 -17 9   19 o 120.294 26.834  19.596    7.5949  14.460    11.746  23.286    9.9562  103.854 37.083  128.816 32.125  -24.96159      49.06244 
1 1 1 -17 10  1  o 686.832 27.790  582.252   45.985  563.669   64.868  601.025   65.199  667.640 40.434  690.348 39.282  -22.70844      56.37347 
1 1 1 -17 10  2  o 460.099 19.807  258.847   21.950  243.826   30.755  274.441   31.336  443.329 28.892  470.951 27.683  -27.62256      40.01385 
1 1 1 -17 10  3  o 263.753 22.045  85.766    13.909  85.766    13.909  0.0000    0.0000  263.753 22.045  ?       ?       0.000000       22.04454 
1 1 1 -17 10  4  f 79.916  24.932  7.8227    5.3315  14.368    8.6656  3.8362    6.7629  106.482 31.500  70.417  27.501  36.06507       41.81586 
1 1 1 -17 10  5  o 314.925 16.301  121.136   12.351  116.876   17.479  125.384   17.456  307.313 23.743  318.647 22.843  -11.33426      32.94735 
1 1 1 -17 10  6  o 237.062 21.026  69.483    11.909  0.0000    0.0000  69.483    11.909  ?       ?       237.062 21.026  0.000000       21.02626 
1 1 1 -17 10  7  o 290.204 15.475  102.956   10.803  126.408   15.767  82.202    14.832  320.193 20.504  256.791 24.211  63.40247       31.72641 
1 1 1 -17 10  8  o 185.650 14.328  42.237    6.3723  39.013    9.4547  44.921    8.6257  176.355 22.735  190.441 19.015  -14.08617      29.63856 
1 1 1 -17 10  9  o 164.748 15.978  33.477    6.2755  27.856    9.0864  38.603    8.6774  147.327 26.522  175.793 20.852  -28.46561      33.73693 
1 1 1 -17 10  10 o 154.738 25.662  30.633    9.2509  30.633    9.2509  0.0000    0.0000  154.738 25.662  ?       ?       0.000000       25.66189 
1 1 1 -17 10  11 o 142.598 18.036  25.391    6.0706  25.206    8.5421  25.579    8.6288  139.627 26.305  140.658 26.379  -1.030548      37.25336 
1 1 1 -17 10  12 o 125.856 23.424  20.378    6.8554  24.660    10.084  16.699    9.3480  136.148 31.329  112.283 32.581  23.86516       45.20007 
1 1 1 -17 10  13 o 199.630 22.281  50.392    10.555  0.0000    0.0000  50.392    10.555  ?       ?       199.630 22.281  0.000000       22.28080 
1 1 1 -17 10  14 o 262.454 18.897  85.980    11.893  80.369    17.048  91.302    16.600  248.302 28.983  266.608 26.126  -18.30591      39.02027 
1 1 1 -17 10  15 o 246.038 13.782  74.555    8.1540  79.026    11.493  70.022    11.571  251.078 19.103  235.574 20.550  15.50438       28.05774 
1 1 1 -17 10  16 o 239.545 18.512  71.982    10.623  71.982    10.623  0.0000    0.0000  239.545 18.512  ?       ?       0.000000       18.51246 
1 1 1 -17 10  17 o 238.813 14.890  70.770    8.5420  59.325    11.609  84.283    12.614  214.687 22.743  257.696 20.442  -43.00911      30.58018 
1 1 1 -17 10  18 o 173.460 15.148  37.552    6.2800  40.210    8.6811  34.634    9.0960  177.118 20.691  162.687 23.868  14.43117       31.58829 
1 1 1 -17 11  1  o 380.427 17.688  176.705   16.201  156.107   22.489  198.930   23.360  355.002 26.429  401.758 24.196  -46.75629      35.83239 
1 1 1 -17 11  2  o 218.996 21.666  59.295    11.305  59.295    11.305  0.0000    0.0000  218.996 21.666  ?       ?       0.000000       21.66574 
1 1 1 -17 11  3  o 340.465 17.044  141.635   13.965  185.300   20.290  102.331   19.250  388.145 21.739  286.070 28.240  102.0749       35.63861 
1 1 1 -17 11  4  o 119.891 19.976  18.052    5.5785  15.911    9.0827  19.348    7.0689  111.377 32.055  123.191 24.629  -11.81490      40.42406 
1 1 1 -17 11  5  o 199.266 19.382  49.074    9.2065  0.0000    0.0000  49.074    9.2065  ?       ?       199.266 19.382  0.000000       19.38202 
1 1 1 -17 11  6  o 223.158 19.351  61.511    10.322  54.856    15.024  67.462    14.207  206.961 31.023  231.811 25.823  -24.84996      40.36368 
1 1 1 -17 11  7  o 89.569  26.940  10.136    6.2975  -4.9500   9.2216  23.321    8.6207  62.077  28.210  134.396 27.497  -72.31898      39.39387 
1 1 1 -17 11  8  o 52.908  22.777  -0.2692   5.2653  9.4654    7.4146  -10.1717  7.4783  88.567  29.560  47.519  22.770  41.04824       37.31274 
1 1 1 -17 11  9  o 95.631  32.286  11.117    8.8435  11.117    8.8435  0.0000    0.0000  95.631  32.286  ?       ?       0.000000       32.28621 
1 1 1 -17 11  10 o 127.472 19.945  20.521    5.9368  16.218    9.0226  23.807    7.8840  111.078 31.942  136.025 24.926  -24.94668      40.51659 
1 1 1 -17 11  11 o 410.760 15.887  207.331   15.725  196.289   22.250  218.351   22.226  395.593 23.402  418.141 22.096  -22.54779      32.18476 
1 1 1 -17 11  12 o 93.339  28.991  11.224    7.2177  0.0000    0.0000  11.224    7.2177  ?       ?       93.339  28.991  0.000000       28.99132 
1 1 1 -17 11  13 o 110.149 19.740  15.523    5.0565  9.5524    7.2066  21.312    7.0967  87.422  29.141  128.154 23.814  -40.73129      37.63379 
1 1 1 -17 11  14 o 250.594 19.179  78.707    11.515  86.445    16.425  71.228    16.148  258.367 26.718  232.674 29.402  25.69315       39.72775 
1 1 1 -17 11  15 f 154.672 27.122  31.635    9.7587  31.635    9.7587  0.0000    0.0000  154.672 27.122  ?       ?       0.000000       27.12208 
1 1 1 -17 11  16 o 183.320 19.745  42.685    8.6009  49.634    12.557  36.544    11.805  193.514 27.665  163.745 30.996  29.76813       41.54599 
1 1 1 -17 11  17 o 114.818 20.940  17.152    5.5907  22.576    7.8349  11.525    7.9799  129.997 25.874  93.273  30.649  36.72382       40.11035 
1 1 1 -17 12  1  o 193.369 19.433  46.150    8.9493  50.393    10.240  32.426    18.416  201.706 21.351  156.521 45.819  45.18484       50.54992 
1 1 1 -17 12  2  o 283.475 22.055  99.245    14.975  99.245    14.975  0.0000    0.0000  283.475 22.055  ?       ?       0.000000       22.05479 
1 1 1 -17 12  3  o 314.854 16.781  121.285   12.709  162.737   18.536  84.505    17.460  363.468 21.216  259.230 28.361  104.2386       35.41812 
1 1 1 -17 12  4  o 391.969 22.688  189.982   21.378  198.185   43.214  187.324   24.599  385.661 47.409  387.565 26.448  -1.903625      54.28758 
1 1 1 -17 12  5  o 213.931 19.396  56.604    9.9091  0.0000    0.0000  56.604    9.9091  ?       ?       213.931 19.396  0.000000       19.39646 
1 1 1 -17 12  6  o 223.236 13.790  60.923    7.3956  63.624    10.694  58.448    10.238  226.685 19.738  217.199 19.741  9.485672       27.91563 
1 1 1 -17 12  7  o 307.884 14.715  115.940   10.906  118.196   14.580  113.075   16.434  309.313 19.625  301.327 22.759  7.986115       30.05203 
1 1 1 -17 12  8  o 367.770 32.200  173.660   28.301  173.660   28.301  0.0000    0.0000  367.770 32.200  ?       ?       0.000000       32.19954 
1 1 1 -17 12  9  o 208.622 16.061  53.653    8.0271  48.396    11.142  59.325    11.574  195.520 24.115  217.396 22.371  -21.87601      32.89417 
1 1 1 -17 12  10 o 337.229 20.908  141.726   16.939  145.587   23.879  137.816   24.031  336.556 29.693  326.619 30.840  9.936707       42.81142 
1 1 1 -17 12  11 f 201.221 32.594  53.671    15.293  0.0000    0.0000  53.671    15.293  ?       ?       201.221 32.594  0.000000       32.59382 
1 1 1 -17 12  12 o 273.441 15.406  92.267    10.129  101.573   14.654  83.752    14.017  284.064 21.528  257.151 22.815  26.91309       31.36816 
1 1 1 -17 12  13 o 107.466 20.832  14.918    5.2096  16.331    7.5421  13.628    7.2046  110.435 28.195  101.109 28.367  9.325081       39.99564 
1 1 1 -17 12  14 o 62.779  27.310  -0.3055   7.7307  -0.3055   7.7307  0.0000    0.0000  62.779  27.310  ?       ?       0.000000       27.31039 
1 1 1 -17 12  15 o 200.822 17.016  50.500    8.1722  57.819    11.841  43.842    11.293  211.635 23.574  182.495 26.398  29.14006       35.39209 
1 1 1 -17 12  16 o 158.165 20.607  32.074    7.6818  35.321    11.256  29.244    10.510  161.213 30.026  145.945 30.797  15.26765       43.01156 
1 1 1 -17 13  1  o 203.630 22.810  51.647    11.021  51.647    11.021  0.0000    0.0000  203.630 22.810  ?       ?       0.000000       22.81036 
1 1 1 -17 13  2  o 203.091 14.423  50.457    7.0259  60.524    9.5203  38.415    10.412  221.774 17.934  174.419 25.477  47.35565       31.15607 
1 1 1 -17 13  3  o 259.852 15.713  82.672    9.8115  86.107    13.691  79.047    14.068  263.560 21.709  251.915 23.398  11.64517       31.91802 
1 1 1 -17 13  4  o 142.016 33.869  26.579    11.449  0.0000    0.0000  26.579    11.449  ?       ?       142.016 33.869  0.000000       33.86925 
1 1 1 -17 13  5  o 117.517 24.217  17.734    6.6422  21.497    9.2974  13.812    9.4927  128.143 30.496  104.596 33.353  23.54743       45.19302 
1 1 1 -17 13  6  o 453.310 17.191  252.224   18.780  255.932   26.660  248.571   26.459  452.824 24.477  446.137 24.661  6.686523       34.74646 
1 1 1 -17 13  7  o 430.130 23.542  230.943   24.354  230.943   24.354  0.0000    0.0000  430.130 23.542  ?       ?       0.000000       23.54227 
1 1 1 -17 13  8  o 132.969 20.445  22.354    6.3533  17.673    9.3758  26.329    8.6390  115.525 32.343  142.778 26.021  -27.25306      41.51070 
1 1 1 -17 13  9  o 173.524 16.228  37.294    6.7196  38.599    8.7899  35.458    10.423  175.027 21.236  165.556 27.009  9.470474       34.35735 
1 1 1 -17 13  10 o 103.048 40.546  10.494    14.793  0.0000    0.0000  10.494    14.793  ?       ?       103.048 40.546  0.000000       40.54581 
1 1 1 -17 13  11 o 126.761 22.509  20.726    6.6361  29.270    10.413  14.882    8.6116  148.068 30.154  105.650 31.439  42.41730       43.56259 
1 1 1 -17 13  12 o 67.364  24.150  5.0529    4.9868  13.921    6.9233  -4.5088   7.1891  102.243 27.466  53.263  24.469  48.97950       36.78532 
1 1 1 -17 13  13 o 61.169  26.919  -1.1032   7.7042  -1.1032   7.7042  0.0000    0.0000  61.169  26.919  ?       ?       0.000000       26.91908 
1 1 1 -17 13  14 o 253.438 15.910  79.877    9.6853  81.253    12.145  77.473    16.052  253.491 20.008  242.414 27.938  11.07671       34.36361 
1 1 1 -17 13  15 o 84.055  24.097  9.3192    5.1426  11.986    7.7370  7.2086    6.8830  94.796  30.098  78.472  28.341  16.32309       41.34128 
1 1 1 -17 14  1  o 198.592 15.926  48.430    7.5719  77.530    11.687  27.375    9.9406  250.659 19.464  145.523 29.309  105.1360       35.18343 
1 1 1 -17 14  2  o 204.688 16.930  51.569    8.2915  60.601    10.494  36.562    13.527  221.243 19.858  166.783 34.725  54.45959       40.00175 
1 1 1 -17 14  3  o 566.238 36.061  412.425   49.041  0.0000    0.0000  412.425   49.041  ?       ?       566.238 36.061  0.000000       36.06146 
1 1 1 -17 14  4  o 195.089 16.544  46.898    7.7185  40.891    10.432  54.166    11.474  179.780 24.686  207.812 23.268  -28.03215      33.92343 
1 1 1 -17 14  5  o 293.841 16.174  106.010   11.429  114.845   15.933  96.644    16.405  303.804 21.869  277.384 24.757  26.41980       33.03283 
1 1 1 -17 14  6  o 124.457 32.010  20.542    9.6721  20.542    9.6721  0.0000    0.0000  124.457 32.010  ?       ?       0.000000       32.00997 
1 1 1 -17 14  7  o 356.145 15.068  155.571   12.926  167.485   18.505  144.219   18.064  366.871 20.980  339.772 22.142  27.09958       30.50310 
1 1 1 -17 14  8  o 212.909 14.761  55.795    7.5403  53.265    10.262  58.765    11.117  206.010 20.922  216.222 21.584  -10.21251      30.06026 
1 1 1 -17 14  9  o 94.989  30.485  11.576    7.9206  0.0000    0.0000  11.576    7.9206  ?       ?       94.989  30.485  0.000000       30.48452 
1 1 1 -17 14  10 o 105.728 25.191  14.725    6.3380  28.440    9.5873  4.0790    8.4472  146.740 28.085  74.976  30.258  71.76411       41.28334 
1 1 1 -17 14  11 o 331.580 21.188  138.453   16.873  131.927   24.057  144.771   23.670  315.463 32.031  332.527 29.800  -17.06412      43.74981 
1 1 1 -17 14  12 f 76.938  30.256  5.3351    8.2338  5.3351    8.2338  0.0000    0.0000  76.938  30.256  ?       ?       0.000000       30.25616 
1 1 1 -17 14  13 o 126.503 27.354  21.481    8.1106  17.636    8.6207  51.123    23.935  113.422 30.727  177.943 52.277  -64.52173      60.63813 
1 1 1 -17 14  14 o 200.394 16.585  50.212    7.9521  47.214    9.9126  55.624    13.319  191.913 21.779  205.079 27.602  -13.16521      35.15953 
1 1 1 -17 15  1  o 436.061 16.774  232.957   17.626  231.310   24.682  234.671   25.180  431.329 23.794  434.293 24.110  -2.963684      33.87457 
1 1 1 -17 15  2  o 148.366 33.211  29.032    11.599  0.0000    0.0000  29.032    11.599  ?       ?       148.366 33.211  0.000000       33.21090 
1 1 1 -17 15  3  o 115.037 24.335  17.057    6.5472  13.146    8.0975  24.441    11.126  101.169 30.574  135.616 34.040  -34.44678      45.75485 
1 1 1 -17 15  4  o 357.653 22.027  159.223   18.927  143.527   26.260  176.195   27.306  333.263 33.074  371.117 30.752  -37.85379      45.16172 
1 1 1 -17 15  5  o 131.594 28.644  22.707    8.8414  22.707    8.8414  0.0000    0.0000  131.594 28.644  ?       ?       0.000000       28.64421 
1 1 1 -17 15  6  o 242.623 16.124  72.576    9.3910  66.589    12.921  79.279    13.672  229.600 23.649  251.082 22.803  -21.48161      32.85198 
1 1 1 -17 15  7  o 255.735 15.982  80.681    9.8183  70.468    13.276  93.008    14.586  235.918 23.627  271.916 22.418  -35.99773      32.57013 
1 1 1 -17 15  8  o 171.389 21.193  37.188    8.5824  0.0000    0.0000  37.188    8.5824  ?       ?       171.389 21.193  0.000000       21.19276 
1 1 1 -17 15  9  f 185.788 16.517  42.922    7.3313  41.948    10.944  43.714    9.8746  179.924 25.942  185.240 22.544  -5.315598      34.36915 
1 1 1 -17 15  10 o 87.553  25.745  10.013    5.8028  9.8375    8.4389  10.170    7.9921  89.761  31.489  90.124  30.690  -0.3636017     43.97124 
1 1 1 -17 15  11 o 293.754 28.300  113.035   19.822  113.623   25.043  112.049   32.434  286.893 37.018  269.880 51.660  17.01346       63.55432 
1 1 1 -17 15  12 o 90.569  29.896  10.631    7.5898  13.148    9.5745  6.3756    12.450  99.827  33.594  88.897  36.414  10.92982       49.54288 
1 1 1 -17 16  1  o 285.295 22.403  101.461   15.307  0.0000    0.0000  101.461   15.307  ?       ?       285.295 22.403  0.000000       22.40318 
1 1 1 -17 16  2  o 251.294 16.529  77.725    9.9719  74.747    13.605  81.181    14.659  244.081 23.373  254.122 24.184  -10.04118      33.63317 
1 1 1 -17 16  3  f 172.814 17.653  37.082    7.2619  33.575    9.4809  42.060    11.296  162.083 25.035  181.182 26.617  -19.09901      36.53994 
1 1 1 -17 16  4  o 190.697 20.029  45.479    9.0834  42.352    10.318  56.255    19.152  182.586 23.986  202.703 40.553  -20.11699      47.11590 
1 1 1 -17 16  5  o 85.084  29.007  8.7355    7.1397  13.820    8.0370  -10.2963  15.550  102.658 30.328  76.284  35.378  26.37357       46.59835 
1 1 1 -17 16  6  o 65.300  25.068  3.8625    5.5474  9.4196    7.1356  -4.6278   8.8199  87.122  28.996  60.243  27.459  26.87817       39.93470 
1 1 1 -17 16  7  o 118.398 30.265  18.816    8.6831  40.251    17.319  11.619    10.035  167.783 42.666  97.388  34.325  70.39547       54.75926 
1 1 1 -17 16  8  o 50.787  23.245  -3.8375   6.4057  -13.0749  9.4111  4.1363    8.7438  52.207  25.152  75.916  30.732  -23.70903      39.71225 
1 1 1 -17 16  9  o 145.520 17.591  26.621    6.0548  20.116    9.3506  31.318    7.9456  121.493 31.589  156.530 21.601  -35.03743      38.26833 
1 1 1 -17 16  10 o 222.889 22.090  63.351    11.730  73.754    16.043  51.400    17.195  236.536 28.680  190.489 38.712  46.04741       48.17792 
1 1 1 -17 16  11 o 85.003  33.389  7.0363    10.017  7.0363    10.017  0.0000    0.0000  85.003  33.389  ?       ?       0.000000       33.38894 
1 1 1 -17 17  1  o 568.824 27.127  408.747   37.145  402.206   41.376  435.918   84.328  560.794 30.677  531.815 67.176  28.97949       73.84902 
1 1 1 -17 17  2  o 127.227 22.143  20.679    6.5546  25.898    8.3003  12.031    10.684  141.745 25.178  100.270 35.410  41.47534       43.44828 
1 1 1 -17 17  3  o 330.848 21.410  136.774   17.010  155.003   23.854  117.918   24.261  347.740 28.668  299.375 34.179  48.36453       44.61028 
1 1 1 -17 17  4  o 232.833 26.527  69.529    14.646  69.529    14.646  0.0000    0.0000  232.833 26.527  ?       ?       0.000000       26.52734 
1 1 1 -17 17  5  o 155.549 19.179  30.448    7.0498  35.691    9.3494  23.539    10.733  166.846 23.892  131.549 33.660  35.29710       41.27768 
1 1 1 -17 17  6  o 215.507 21.793  58.744    11.183  26.184    20.767  72.040    13.271  137.034 49.263  238.061 23.393  -101.0262      54.53497 
1 1 1 -17 17  7  f 153.470 20.618  29.933    7.4460  21.390    10.961  37.254    10.147  124.597 35.001  169.382 25.611  -44.78477      43.37099 
1 1 1 -17 17  8  o 227.992 16.318  64.613    8.9223  68.287    11.815  59.737    13.610  232.102 21.324  213.972 26.943  18.13031       34.36016 
1 1 1 -17 17  9  o 278.500 16.661  96.482    11.151  100.175   14.914  91.801    16.793  280.642 22.193  265.728 26.531  14.91400       34.58960 
1 1 1 -17 17  10 o 182.515 30.630  44.809    13.019  44.809    13.019  0.0000    0.0000  182.515 30.630  ?       ?       0.000000       30.62991 
1 1 1 -17 18  1  f 366.330 22.700  168.316   19.978  176.711   28.046  159.670   28.463  368.876 31.803  348.585 34.264  20.29135       46.74913 
1 1 1 -17 18  2  o 77.661  26.733  7.1378    6.0677  13.841    8.6968  0.7797    8.4697  102.837 31.804  68.262  29.126  34.57559       43.12552 
1 1 1 -17 18  3  o 251.900 23.076  80.290    13.878  80.290    13.878  0.0000    0.0000  251.900 23.076  ?       ?       0.000000       23.07645 
1 1 1 -17 18  4  o 57.146  23.884  1.1319    5.5062  -0.8455   7.3902  3.5994    8.2553  60.738  26.557  73.372  29.802  -12.63350      39.91838 
1 1 1 -17 18  5  o 135.098 21.205  23.343    6.6888  28.069    9.9800  19.490    9.0126  145.085 29.499  120.118 30.902  24.96713       42.72145 
1 1 1 -17 18  6  o 256.823 24.942  84.733    15.270  0.0000    0.0000  84.733    15.270  ?       ?       256.823 24.942  0.000000       24.94229 
1 1 1 -17 18  7  o 132.848 22.462  22.841    6.9476  22.816    8.9157  22.879    11.086  130.136 29.108  128.168 34.895  1.968323       45.44178 
1 1 1 -17 18  8  o 171.366 17.268  36.809    7.0468  36.695    8.7143  37.023    11.978  169.281 21.830  165.457 31.129  3.824585       38.02056 
1 1 1 -17 19  1  o 281.775 15.165  97.793    10.278  88.053    15.435  105.552   13.777  263.085 24.587  290.793 19.741  -27.70892      31.53111 
1 1 1 -17 19  2  o 224.982 20.644  63.639    11.088  63.639    11.088  0.0000    0.0000  224.982 20.644  ?       ?       0.000000       20.64401 
1 1 1 -17 19  3  f 246.713 16.114  75.354    9.5456  61.864    13.208  90.106    13.812  219.361 25.409  267.325 21.584  -47.96396      33.33865 
1 1 1 -17 19  4  o 214.086 15.604  56.799    8.0094  67.095    11.616  47.468    11.059  230.394 21.118  192.004 24.408  38.39038       32.27552 
1 1 1 -17 19  5  o 84.239  30.877  8.0856    8.2117  0.0000    0.0000  8.0856    8.2117  ?       ?       84.239  30.877  0.000000       30.87666 
1 1 1 -17 19  6  o 168.658 21.296  36.297    8.4783  40.552    11.036  30.167    13.244  175.784 26.856  146.018 37.406  29.76572       46.04806 
1 1 1 -17 20  1  o 353.466 26.588  160.485   22.522  160.485   22.522  0.0000    0.0000  353.466 26.588  ?       ?       0.000000       26.58772 
1 1 1 -17 20  2  o 103.358 25.184  14.125    6.2255  8.9976    8.6249  19.702    8.9951  87.692  31.718  120.553 30.798  -32.86113      44.21041 
1 1 1 -17 20  3  o 117.674 21.686  17.912    5.9338  16.910    8.2254  18.999    8.5685  111.885 29.886  118.514 29.941  -6.628876      42.30413 
1 1 1 -17 20  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 21  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -17 21  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -24 5  o 190.494 26.276  48.939    11.763  46.856    11.899  138.053   77.824  185.534 27.388  179.467 81.710  6.067032       86.17811 
1 1 1 -16 -24 6  o 86.858  24.766  10.252    5.4462  10.278    5.9658  10.121    13.342  86.882  26.240  94.274  38.034  -7.391563      46.20771 
1 1 1 -16 -24 7  o 239.214 29.669  78.980    16.768  83.355    17.203  -4.1016   74.972  245.900 29.571  128.382 63.677  117.5186       70.20830 
1 1 1 -16 -24 8  o 189.690 16.389  45.501    7.4319  47.549    8.0822  34.290    18.910  193.332 17.505  142.093 47.201  51.23920       50.34257 
1 1 1 -16 -24 9  o 73.292  22.773  7.0627    4.4530  5.7164    4.7359  17.330    13.079  68.097  23.609  108.753 39.094  -40.65626      45.67015 
1 1 1 -16 -24 10 o 112.594 42.592  18.842    15.866  78.111    50.869  12.454    16.699  165.347 70.983  102.081 42.031  63.26592       82.49342 
1 1 1 -16 -24 11 f 96.635  21.023  12.441    4.7648  12.431    5.0613  12.519    14.129  96.147  22.246  99.400  39.463  -3.253403      45.30161 
1 1 1 -16 -24 12 o 156.382 16.953  31.152    6.2981  32.539    6.7601  22.033    17.335  159.406 17.873  118.549 44.591  40.85739       48.04012 
1 1 1 -16 -24 13 f 99.515  27.788  13.865    6.9308  13.865    6.9308  0.0000    0.0000  99.515  27.788  ?       ?       0.000000       27.78836 
1 1 1 -16 -24 14 o 57.139  23.878  1.6411    5.5030  0.0929    5.9630  10.531    14.288  55.265  24.014  95.590  39.065  -40.32563      45.85575 
1 1 1 -16 -24 15 o 48.828  21.665  -1.0189   5.0891  -0.1031   5.5611  -5.7375   12.623  53.071  23.124  68.791  31.894  -15.71987      39.39453 
1 1 1 -16 -24 16 o 109.089 39.316  17.904    13.237  0.0000    0.0000  17.904    13.237  ?       ?       109.089 39.316  0.000000       39.31594 
1 1 1 -16 -23 1  o 240.129 17.575  73.082    10.118  76.678    14.841  69.958    13.831  239.392 26.101  229.135 25.431  10.25664       36.44174 
1 1 1 -16 -23 2  o 222.698 30.103  68.522    15.771  0.0000    0.0000  68.522    15.771  ?       ?       222.698 30.103  0.000000       30.10308 
1 1 1 -16 -23 3  f 269.556 19.685  93.068    12.722  101.020   18.064  85.241    17.920  273.404 27.751  248.287 30.538  25.11700       41.26391 
1 1 1 -16 -23 4  o 161.186 21.118  33.829    8.0204  34.423    9.1437  31.846    16.702  160.796 24.312  140.470 44.173  20.32503       50.42149 
1 1 1 -16 -23 5  o 228.456 24.132  68.814    13.109  78.841    16.082  48.958    22.630  241.146 28.152  167.220 51.230  73.92596       58.45540 
1 1 1 -16 -23 6  o 244.533 29.142  81.556    16.866  81.556    16.866  0.0000    0.0000  244.533 29.142  ?       ?       0.000000       29.14153 
1 1 1 -16 -23 7  o 33.455  16.314  -7.4095   4.2823  -8.4934   4.5664  0.4955    12.332  33.783  16.553  76.992  33.963  -43.20958      37.78229 
1 1 1 -16 -23 8  o 80.204  22.329  8.5621    4.4824  7.9811    4.7393  13.489    13.801  77.691  23.371  102.221 39.462  -24.52985      45.86337 
1 1 1 -16 -23 9  o 72.834  31.730  0.9837    10.467  10.128    41.982  0.3776    10.808  123.503 57.566  72.812  31.969  50.69064       65.84681 
1 1 1 -16 -23 10 o 74.830  22.494  7.3613    4.3915  6.1672    4.6384  17.691    13.643  69.997  23.380  110.940 39.923  -40.94385      46.26483 
1 1 1 -16 -23 11 o 178.756 15.243  40.077    6.5156  42.949    7.5465  31.665    12.915  184.186 17.169  146.302 36.646  37.88342       40.46835 
1 1 1 -16 -23 12 o 191.264 26.189  49.042    11.776  49.042    11.776  0.0000    0.0000  191.264 26.189  ?       ?       0.000000       26.18886 
1 1 1 -16 -23 13 o 128.713 22.439  21.930    6.7194  26.724    7.9688  10.134    12.499  141.431 24.208  93.605  37.132  47.82639       44.32621 
1 1 1 -16 -23 14 o 83.499  25.501  9.3902    5.6129  8.7852    6.1239  12.569    14.036  81.512  26.852  99.901  39.437  -18.38985      47.71070 
1 1 1 -16 -23 15 o 141.280 68.549  43.277    73.065  0.0000    0.0000  43.277    73.065  ?       ?       141.280 68.549  0.000000       68.54934 
1 1 1 -16 -23 16 o 187.324 20.497  45.577    9.1184  44.142    11.860  47.652    14.260  178.815 28.423  181.421 33.801  -2.606689      44.16271 
1 1 1 -16 -23 17 o 186.121 20.739  45.143    9.1608  41.515    12.098  50.018    14.025  171.630 30.306  187.039 32.221  -15.40924      44.23395 
1 1 1 -16 -23 18 o 134.074 21.829  23.857    6.8229  23.857    6.8229  0.0000    0.0000  134.074 21.829  ?       ?       0.000000       21.82899 
1 1 1 -16 -23 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -22 1  o 172.125 42.401  46.054    17.503  0.0000    0.0000  46.054    17.503  ?       ?       172.125 42.401  0.000000       42.40128 
1 1 1 -16 -22 2  o 128.816 19.198  21.407    5.7884  24.949    6.3201  2.9733    14.418  139.182 19.330  85.645  37.277  53.53717       41.99044 
1 1 1 -16 -22 3  f 238.515 14.992  70.931    8.5891  68.373    10.376  76.500    15.308  232.141 18.672  239.623 26.926  -7.481857      32.76698 
1 1 1 -16 -22 4  o 230.471 19.152  67.504    10.560  62.291    14.700  73.064    15.180  214.554 29.130  233.966 27.393  -19.41148      39.98672 
1 1 1 -16 -22 5  o 141.798 24.310  26.633    8.0228  26.633    8.0228  0.0000    0.0000  141.798 24.310  ?       ?       0.000000       24.31003 
1 1 1 -16 -22 6  o 243.952 22.342  76.793    13.013  89.166    17.025  59.409    20.180  258.706 27.689  197.505 43.500  61.20174       51.56425 
1 1 1 -16 -22 7  o 93.910  22.726  11.738    5.0962  13.636    5.8338  5.6255    10.471  100.823 24.262  81.995  33.467  18.82850       41.33645 
1 1 1 -16 -22 8  o 79.963  34.472  2.3184    12.094  0.0000    0.0000  2.3184    12.094  ?       ?       79.963  34.472  0.000000       34.47219 
1 1 1 -16 -22 9  f 195.565 19.151  48.649    8.9261  55.220    12.243  41.191    13.042  204.763 25.303  171.850 32.629  32.91318       41.28995 
1 1 1 -16 -22 10 o 45.010  20.178  -1.6285   4.5351  -4.0198   4.8866  13.221    12.177  42.207  19.662  101.056 37.501  -58.84923      42.34286 
1 1 1 -16 -22 11 o 233.299 30.104  73.926    16.561  73.926    16.561  0.0000    0.0000  233.299 30.104  ?       ?       0.000000       30.10431 
1 1 1 -16 -22 12 o 187.268 26.562  46.771    11.673  47.721    11.893  21.876    60.868  189.024 26.814  140.515 66.664  48.50824       71.85410 
1 1 1 -16 -22 13 f 62.031  23.374  3.9524    4.7675  5.8484    5.2277  -5.4166   11.621  70.034  24.766  67.439  31.029  2.595428       39.70057 
1 1 1 -16 -22 14 o 170.511 33.985  41.338    13.499  0.0000    0.0000  41.338    13.499  ?       ?       170.511 33.985  0.000000       33.98540 
1 1 1 -16 -22 15 o 149.900 22.188  29.421    7.7875  24.686    9.1945  41.441    14.648  133.328 29.360  167.953 37.115  -34.62463      47.32387 
1 1 1 -16 -22 16 o 56.978  23.852  1.4496    5.5047  2.9337    6.2785  -3.4822   11.445  63.744  25.954  68.991  31.382  -5.247719      40.72366 
1 1 1 -16 -22 17 o 186.723 29.021  47.913    12.658  47.913    12.658  0.0000    0.0000  186.723 29.021  ?       ?       0.000000       29.02123 
1 1 1 -16 -22 18 o 74.195  23.491  7.2282    4.7162  7.0566    5.5574  7.6699    8.9158  74.499  25.586  82.051  31.706  -7.551521      40.74220 
1 1 1 -16 -22 19 f 143.155 20.186  26.765    6.7830  25.564    7.2919  34.477    18.481  138.593 22.569  141.654 46.647  -3.060852      51.82006 
1 1 1 -16 -22 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -22 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -21 1  o 94.512  39.053  8.0709    14.484  0.0000    0.0000  8.0709    14.484  ?       ?       94.512  39.053  0.000000       39.05265 
1 1 1 -16 -21 2  o 113.613 19.286  16.656    5.1009  19.564    5.4906  -1.6783   13.786  123.432 19.036  78.737  35.248  44.69484       40.05992 
1 1 1 -16 -21 3  o 171.940 19.649  37.702    8.0099  49.649    10.052  16.925    13.257  196.581 21.533  110.858 39.415  85.72340       44.91366 
1 1 1 -16 -21 4  o 230.819 18.735  67.273    10.350  67.273    10.350  0.0000    0.0000  230.819 18.735  ?       ?       0.000000       18.73489 
1 1 1 -16 -21 5  o 122.433 15.736  18.873    4.5438  18.050    5.0960  22.065    10.037  118.830 18.354  125.534 32.771  -6.703033      37.56059 
1 1 1 -16 -21 6  o 323.057 23.564  134.261   18.252  139.092   26.399  129.836   25.263  317.513 35.019  307.051 34.686  10.46237       49.28944 
1 1 1 -16 -21 7  o 177.554 27.566  41.913    11.433  0.0000    0.0000  41.913    11.433  ?       ?       177.554 27.566  0.000000       27.56562 
1 1 1 -16 -21 8  o 62.939  23.242  4.1966    4.6674  3.1384    5.1302  9.2802    11.244  60.909  23.904  92.020  35.594  -31.11112      42.87544 
1 1 1 -16 -21 9  f 109.069 21.646  15.549    5.4987  16.720    6.6507  13.021    9.7749  111.918 25.221  99.302  33.938  12.61628       42.28336 
1 1 1 -16 -21 10 o 80.703  26.039  8.3719    5.7736  8.3719    5.7736  0.0000    0.0000  80.703  26.039  ?       ?       0.000000       26.03878 
1 1 1 -16 -21 11 o 205.460 18.411  53.244    9.0356  65.126    13.664  44.012    12.045  222.992 25.860  181.385 28.440  41.60762       38.43962 
1 1 1 -16 -21 12 f 189.515 20.023  45.748    9.0227  46.224    11.633  45.031    14.294  186.987 26.512  179.593 34.216  7.394012       43.28548 
1 1 1 -16 -21 13 o 87.066  33.285  8.4440    9.7530  0.0000    0.0000  8.4440    9.7530  ?       ?       87.066  33.285  0.000000       33.28496 
1 1 1 -16 -21 14 o 107.190 22.463  15.179    5.6267  13.965    6.9794  17.434    9.5098  101.223 27.741  111.452 33.006  -10.22890      43.11596 
1 1 1 -16 -21 15 o 91.951  25.223  11.378    5.7670  10.873    6.9198  12.529    10.435  90.120  28.445  97.711  34.945  -7.591431      45.05859 
1 1 1 -16 -21 16 o 218.469 28.766  64.449    14.804  64.449    14.804  0.0000    0.0000  218.469 28.766  ?       ?       0.000000       28.76631 
1 1 1 -16 -21 17 o 146.637 19.910  27.733    6.8665  28.225    6.9938  14.589    36.150  147.856 20.114  123.785 56.094  24.07156       59.59147 
1 1 1 -16 -21 18 o 44.796  20.432  -2.5860   4.8935  -3.1592   5.2624  1.0773    13.303  45.637  20.955  80.266  35.347  -34.62895      41.09111 
1 1 1 -16 -21 19 o 106.302 22.075  15.052    5.4797  18.619    5.9534  -4.7282   14.018  118.760 21.558  74.380  34.170  44.37995       40.40227 
1 1 1 -16 -21 20 o 106.909 39.688  16.424    13.641  49.893    69.091  15.067    13.915  143.487 68.875  104.254 39.782  39.23266       79.53889 
1 1 1 -16 -21 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -21 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -21 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -20 1  o 203.568 17.397  52.000    8.4679  54.394    12.109  49.709    11.846  204.211 25.088  194.682 25.841  9.529373       36.01666 
1 1 1 -16 -20 2  o 37.228  16.319  -0.5567   2.8062  -1.0382   3.0275  2.3806    7.4776  37.345  16.632  67.309  27.958  -29.96402      32.53104 
1 1 1 -16 -20 3  o 38.113  17.109  -1.3803   3.2728  -1.3803   3.2728  0.0000    0.0000  38.113  17.109  ?       ?       0.000000       17.10946 
1 1 1 -16 -20 4  o 99.624  20.068  12.854    4.6597  13.462    5.2985  10.779    9.7893  101.369 22.261  93.866  33.813  7.503281       40.48270 
1 1 1 -16 -20 5  o 224.508 18.112  63.125    9.7339  65.833    14.622  60.970    13.044  224.168 27.600  216.931 25.386  7.237549       37.49982 
1 1 1 -16 -20 6  o 163.067 33.982  36.582    12.943  0.0000    0.0000  36.582    12.943  ?       ?       163.067 33.982  0.000000       33.98154 
1 1 1 -16 -20 7  o 74.679  20.626  7.2194    3.8415  9.2212    4.2973  -0.7441   8.5709  84.065  21.185  65.161  28.543  18.90402       35.54578 
1 1 1 -16 -20 8  o 144.139 14.179  25.780    4.8703  30.297    5.9841  16.917    8.3820  155.773 16.146  111.728 30.311  44.04512       34.34328 
1 1 1 -16 -20 9  o 248.214 29.577  81.277    17.376  81.277    17.376  0.0000    0.0000  248.214 29.577  ?       ?       0.000000       29.57712 
1 1 1 -16 -20 10 o 102.728 22.482  13.813    5.4207  15.978    6.4732  8.7323    9.9170  109.878 24.971  89.110  33.681  20.76799       41.92845 
1 1 1 -16 -20 11 o 205.712 16.538  52.731    8.1440  51.354    12.444  53.763    10.771  198.197 26.684  205.280 22.080  -7.083389      34.63475 
1 1 1 -16 -20 12 o 96.641  33.423  11.956    9.4887  0.0000    0.0000  11.956    9.4887  ?       ?       96.641  33.423  0.000000       33.42263 
1 1 1 -16 -20 13 o 301.038 22.813  115.711   16.457  136.542   23.632  96.097    22.931  320.058 30.970  262.840 37.173  57.21866       48.38360 
1 1 1 -16 -20 14 o 140.430 20.099  25.243    6.6202  37.656    9.2928  12.451    9.4336  170.599 23.160  97.624  33.341  72.97484       40.59580 
1 1 1 -16 -20 15 o 149.398 15.271  27.893    5.4306  26.906    6.6290  29.906    9.4695  145.221 19.392  149.635 27.215  -4.414597      33.41711 
1 1 1 -16 -20 16 o 159.720 19.163  32.484    7.2421  33.776    7.4004  3.2437    35.202  162.894 19.185  118.203 54.245  44.69167       57.53815 
1 1 1 -16 -20 17 o 197.902 17.448  49.351    8.2509  48.521    9.1647  52.900    18.956  195.097 19.728  186.962 42.907  8.135132       47.22512 
1 1 1 -16 -20 18 o 78.224  24.081  8.0245    4.9926  5.4869    5.2732  29.984    15.512  68.869  24.815  139.605 42.344  -70.73673      49.07998 
1 1 1 -16 -20 19 o 95.418  40.020  8.1103    15.543  0.0000    0.0000  8.1103    15.543  ?       ?       95.418  40.020  0.000000       40.02015 
1 1 1 -16 -20 20 o 52.624  22.799  -0.0107   5.3421  1.2163    5.8363  -6.3502   13.266  57.717  24.383  70.741  32.762  -13.02422      40.83984 
1 1 1 -16 -20 21 o 119.435 25.497  19.446    7.1280  18.502    8.3273  22.032    13.787  114.352 29.849  119.912 40.312  -5.560501      50.15982 
1 1 1 -16 -20 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -20 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -20 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -19 1  o 115.616 13.182  16.596    3.6139  18.122    3.9102  7.6505    9.4643  120.764 13.650  85.669  32.779  35.09478       35.50801 
1 1 1 -16 -19 2  o 225.174 27.722  66.138    14.752  66.138    14.752  0.0000    0.0000  225.174 27.722  ?       ?       0.000000       27.72154 
1 1 1 -16 -19 3  o 115.696 18.886  17.042    5.0933  19.704    5.9082  9.3365    10.050  124.097 20.431  91.248  34.029  32.84916       39.69135 
1 1 1 -16 -19 4  o 156.243 12.859  30.070    4.8075  30.246    5.6268  29.596    9.2515  156.111 15.119  150.377 26.448  5.734222       30.46437 
1 1 1 -16 -19 5  o 154.210 32.370  32.120    11.667  0.0000    0.0000  32.120    11.667  ?       ?       154.210 32.370  0.000000       32.36953 
1 1 1 -16 -19 6  o 108.777 18.643  15.063    4.7198  15.959    6.3727  13.974    7.0244  110.322 24.558  102.646 27.706  7.676323       37.02356 
1 1 1 -16 -19 7  o 78.720  23.219  7.9592    4.7138  7.5705    5.7117  8.7895    8.3475  78.365  25.938  86.935  31.235  -8.570473      40.60061 
1 1 1 -16 -19 8  o 119.376 25.159  18.681    7.0219  18.681    7.0219  0.0000    0.0000  119.376 25.159  ?       ?       0.000000       25.15907 
1 1 1 -16 -19 9  o 77.388  21.164  7.7363    4.0671  10.351    4.6634  -0.5724   8.3130  89.178  21.837  64.843  28.263  24.33529       35.71637 
1 1 1 -16 -19 10 o 146.317 13.936  26.481    4.8634  34.410    6.1695  13.465    7.9044  166.514 15.526  100.863 30.146  65.65046       33.90927 
1 1 1 -16 -19 11 o 334.540 22.547  141.412   18.104  0.0000    0.0000  141.412   18.104  ?       ?       334.540 22.547  0.000000       22.54745 
1 1 1 -16 -19 12 o 92.300  20.594  11.050    4.4724  9.2684    5.0454  17.582    9.6619  84.348  23.766  113.801 33.153  -29.45324      40.79141 
1 1 1 -16 -19 13 o 208.238 16.477  53.916    8.2162  47.696    9.5054  72.295    16.339  194.188 20.589  234.401 29.526  -40.21295      35.99548 
1 1 1 -16 -19 14 o 169.065 14.639  35.430    5.9164  42.361    7.4162  23.299    9.8121  184.223 16.862  130.721 31.471  53.50140       35.70340 
1 1 1 -16 -19 15 o 251.710 20.940  80.184    12.610  80.184    12.610  0.0000    0.0000  251.710 20.940  ?       ?       0.000000       20.94007 
1 1 1 -16 -19 16 o 75.605  23.635  7.3069    4.7889  9.9885    5.1680  -8.9829   12.738  87.029  23.879  67.802  31.638  19.22684       39.63826 
1 1 1 -16 -19 17 o 191.323 21.960  46.979    9.9597  48.416    12.270  44.203    17.052  191.275 27.349  173.308 41.336  17.96684       49.56445 
1 1 1 -16 -19 18 o 100.023 39.195  11.451    13.775  0.0000    0.0000  11.451    13.775  ?       ?       100.023 39.195  0.000000       39.19481 
1 1 1 -16 -19 19 o 231.914 22.824  69.594    12.614  76.253    16.151  59.183    20.196  238.456 28.627  197.254 43.573  41.20213       52.13594 
1 1 1 -16 -19 20 o 257.186 18.050  83.604    11.137  91.331    13.017  62.508    21.509  267.277 20.326  199.448 45.657  67.82973       49.97674 
1 1 1 -16 -19 21 o 87.389  25.461  10.315    5.6981  10.315    5.6981  0.0000    0.0000  87.389  25.461  ?       ?       0.000000       25.46063 
1 1 1 -16 -19 22 o 344.171 21.006  152.707   17.371  162.942   21.074  131.012   30.682  350.936 25.038  287.645 45.709  63.29114       52.11723 
1 1 1 -16 -19 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -19 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -19 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -18 1  o 241.454 28.950  75.879    16.540  75.879    16.540  0.0000    0.0000  241.454 28.950  ?       ?       0.000000       28.94967 
1 1 1 -16 -18 2  f 131.465 16.569  21.613    5.1423  17.223    6.5300  28.780    8.3433  114.910 24.299  149.556 23.913  -34.64590      34.09165 
1 1 1 -16 -18 3  o 209.905 18.443  54.913    9.2515  60.953    13.358  49.345    12.825  218.065 25.878  194.939 28.058  23.12642       38.16958 
1 1 1 -16 -18 4  o 399.359 26.949  203.417   25.830  0.0000    0.0000  203.417   25.830  ?       ?       399.359 26.949  0.000000       26.94862 
1 1 1 -16 -18 5  o 237.948 16.552  69.997    9.4490  67.290    14.960  71.794    12.188  228.557 27.675  239.167 21.332  -10.61009      34.94184 
1 1 1 -16 -18 6  o 202.989 14.052  50.664    6.8440  55.180    8.1379  39.750    12.650  211.306 16.073  173.364 31.379  37.94171       35.25584 
1 1 1 -16 -18 7  o 165.964 25.203  35.403    9.7813  35.403    9.7813  0.0000    0.0000  165.964 25.203  ?       ?       0.000000       25.20321 
1 1 1 -16 -18 8  o 288.810 20.400  104.113   14.133  105.017   21.038  103.368   19.079  284.008 31.195  283.588 28.242  0.4195557      42.08036 
1 1 1 -16 -18 9  o 124.466 20.976  19.761    6.0794  18.470    7.6557  21.964    10.002  118.402 27.335  127.817 32.382  -9.415573      42.37677 
1 1 1 -16 -18 10 o 77.712  29.629  5.8648    7.7145  0.0000    0.0000  5.8648    7.7145  ?       ?       77.712  29.629  0.000000       29.62864 
1 1 1 -16 -18 11 o 80.732  24.703  8.2913    5.2639  7.2727    6.3028  10.640    9.5706  78.565  27.236  94.416  33.498  -15.85086      43.17347 
1 1 1 -16 -18 12 o 203.421 19.895  51.892    9.6458  59.461    13.017  42.676    14.364  215.405 25.527  177.676 34.733  37.72949       43.10455 
1 1 1 -16 -18 13 o 113.084 22.546  16.560    5.9391  14.440    7.2778  20.788    10.276  104.343 28.218  123.688 33.563  -19.34411      43.84882 
1 1 1 -16 -18 14 o 435.470 45.788  269.591   47.419  269.591   47.419  0.0000    0.0000  435.470 45.788  ?       ?       0.000000       45.78838 
1 1 1 -16 -18 15 o 202.149 18.825  51.222    9.0818  45.144    12.694  57.597    12.999  184.864 29.427  211.061 26.064  -26.19673      39.30992 
1 1 1 -16 -18 16 f 90.259  24.717  10.719    5.5430  17.077    6.5811  -4.8001   10.283  113.878 24.653  65.062  29.653  48.81615       38.56259 
1 1 1 -16 -18 17 o 184.120 32.324  45.943    13.844  0.0000    0.0000  45.943    13.844  ?       ?       184.120 32.324  0.000000       32.32395 
1 1 1 -16 -18 18 o 154.784 19.781  30.501    7.2232  33.636    8.3620  21.286    14.337  161.714 21.987  122.497 41.107  39.21766       46.61814 
1 1 1 -16 -18 19 o 176.611 17.029  39.178    7.1708  39.486    8.0738  38.032    15.605  176.362 19.276  160.849 40.277  15.51273       44.65244 
1 1 1 -16 -18 20 o 369.385 27.518  180.308   24.364  180.308   24.364  0.0000    0.0000  369.385 27.518  ?       ?       0.000000       27.51829 
1 1 1 -16 -18 21 o 139.799 18.770  25.037    6.1751  23.631    6.8246  31.390    14.503  134.458 21.767  144.048 40.188  -9.590286      45.70399 
1 1 1 -16 -18 22 o 245.969 20.798  77.830    12.235  85.410    18.662  72.115    16.203  247.986 31.909  229.417 29.970  18.56911       43.77694 
1 1 1 -16 -18 23 o 162.468 32.708  37.686    12.385  0.0000    0.0000  37.686    12.385  ?       ?       162.468 32.708  0.000000       32.70811 
1 1 1 -16 -18 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -18 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -18 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -17 1  o 80.883  36.281  -4.0166   14.686  0.0000    0.0000  -4.0166   14.686  ?       ?       80.883  36.281  0.000000       36.28137 
1 1 1 -16 -17 2  o 122.783 11.882  18.535    3.4783  22.456    4.4039  12.033    5.6709  134.885 13.714  96.146  24.396  38.73823       27.98607 
1 1 1 -16 -17 3  o 85.282  27.365  9.0867    6.3825  0.0000    0.0000  9.0867    6.3825  ?       ?       85.282  27.365  0.000000       27.36472 
1 1 1 -16 -17 4  o 208.942 12.654  53.425    6.3532  62.976    8.7185  42.610    9.2770  226.011 16.083  184.138 21.258  41.87291       26.65661 
1 1 1 -16 -17 5  o 315.553 19.813  123.608   15.018  137.167   24.125  115.031   19.189  326.175 31.009  301.013 26.681  25.16241       40.90792 
1 1 1 -16 -17 6  o 320.071 34.744  134.141   26.418  134.141   26.418  0.0000    0.0000  320.071 34.744  ?       ?       0.000000       34.74444 
1 1 1 -16 -17 7  o 176.205 17.764  38.577    7.4537  41.631    10.050  34.844    11.113  181.260 23.519  163.499 29.225  17.76123       37.51365 
1 1 1 -16 -17 8  o 188.048 14.640  43.509    6.5943  39.380    7.6336  55.652    13.091  177.967 18.015  208.699 26.584  -30.73192      32.11295 
1 1 1 -16 -17 9  o 187.029 21.950  44.047    9.7226  0.0000    0.0000  44.047    9.7226  ?       ?       187.029 21.950  0.000000       21.94958 
1 1 1 -16 -17 10 o 245.337 28.018  77.153    16.298  131.445   92.728  75.422    16.555  238.357 98.681  242.102 28.894  -3.743942      102.8238 
1 1 1 -16 -17 11 o 276.570 17.171  94.471    11.408  100.110   14.501  85.311    18.481  283.005 21.382  256.664 30.416  26.34158       37.17948 
1 1 1 -16 -17 12 o 194.036 16.427  46.593    7.6230  50.335    9.3840  39.331    13.071  200.714 19.616  172.052 32.663  28.66252       38.10088 
1 1 1 -16 -17 13 o 82.150  27.934  8.1274    6.6205  8.1274    6.6205  0.0000    0.0000  82.150  27.934  ?       ?       0.000000       27.93350 
1 1 1 -16 -17 14 o 459.606 21.950  264.521   24.286  285.923   35.695  246.075   33.138  468.871 31.720  434.784 31.790  34.08701       44.90810 
1 1 1 -16 -17 15 o 257.007 16.163  81.634    9.9782  91.438    13.697  70.549    14.565  269.861 21.194  234.436 26.181  35.42493       33.68406 
1 1 1 -16 -17 16 o 225.255 25.352  65.115    13.548  0.0000    0.0000  65.115    13.548  ?       ?       225.255 25.352  0.000000       25.35206 
1 1 1 -16 -17 17 o 79.335  25.765  7.8941    5.6474  9.3778    6.9405  4.9871    9.7149  86.312  28.593  80.416  32.451  5.896362       43.25038 
1 1 1 -16 -17 18 o 150.887 18.861  28.780    6.7210  23.370    8.3624  38.650    11.296  132.675 27.026  170.888 28.374  -38.21248      39.18521 
1 1 1 -16 -17 19 o 160.803 77.273  27.292    87.518  27.292    87.518  0.0000    0.0000  160.803 77.273  ?       ?       0.000000       77.27331 
1 1 1 -16 -17 20 o 76.146  27.801  6.6081    6.6474  5.0584    8.5908  8.9204    10.494  76.748  30.672  89.894  34.486  -13.14586      46.15240 
1 1 1 -16 -17 21 o 187.727 20.923  45.199    9.3215  60.359    13.701  32.133    12.719  213.191 27.241  149.760 35.688  63.43028       44.89627 
1 1 1 -16 -17 22 o 98.634  35.258  12.952    10.621  0.0000    0.0000  12.952    10.621  ?       ?       98.634  35.258  0.000000       35.25781 
1 1 1 -16 -17 23 o 74.657  32.558  1.1509    11.044  -58.1728  97.578  1.9207    11.115  128.634 65.009  76.104  32.929  52.52979       72.87304 
1 1 1 -16 -17 24 o 74.805  27.335  6.6815    6.4286  4.1527    7.4803  13.826    12.573  70.287  28.435  101.006 37.980  -30.71851      47.44484 
1 1 1 -16 -17 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -17 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -16 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -16 2  f 373.183 23.245  173.995   20.838  0.0000    0.0000  173.995   20.838  ?       ?       373.183 23.245  0.000000       23.24467 
1 1 1 -16 -16 3  o 159.655 16.236  31.532    6.1713  33.369    8.4821  29.467    8.9955  162.655 22.177  151.653 25.471  11.00232       33.77310 
1 1 1 -16 -16 4  o 233.536 13.367  66.693    7.5051  68.022    9.5573  64.555    12.122  234.948 16.964  227.133 22.397  7.815048       28.09566 
1 1 1 -16 -16 5  o 297.556 32.941  114.258   23.268  114.258   23.268  0.0000    0.0000  297.556 32.941  ?       ?       0.000000       32.94066 
1 1 1 -16 -16 6  o 45.587  19.425  0.0600    3.7588  -0.0773   3.8464  2.9684    17.708  45.697  19.566  98.864  42.146  -53.16702      46.46675 
1 1 1 -16 -16 7  o 242.535 12.514  71.788    7.3025  73.268    10.619  70.460    10.059  243.574 18.189  239.021 17.554  4.553452       25.27769 
1 1 1 -16 -16 8  o 220.074 15.578  59.514    8.2232  58.663    13.833  59.979    10.226  214.657 27.309  219.860 19.467  -5.203400      33.53755 
1 1 1 -16 -16 9  o 78.719  30.402  5.5188    8.1940  0.0000    0.0000  5.5188    8.1940  ?       ?       78.719  30.402  0.000000       30.40178 
1 1 1 -16 -16 10 o 215.049 19.779  57.500    10.154  50.429    14.649  64.040    14.087  196.734 31.936  224.569 26.493  -27.83490      41.49403 
1 1 1 -16 -16 11 o 121.168 23.540  18.865    6.6380  16.260    9.0660  21.874    9.7458  111.281 32.025  128.499 31.631  -17.21838      45.01225 
1 1 1 -16 -16 12 o 357.055 35.549  166.903   30.237  166.903   30.237  0.0000    0.0000  357.055 35.549  ?       ?       0.000000       35.54884 
1 1 1 -16 -16 13 o 346.845 20.584  149.602   17.158  148.371   29.375  150.240   21.140  334.881 36.947  344.873 25.572  -9.992371      44.93348 
1 1 1 -16 -16 14 f 320.787 19.120  127.652   14.740  109.529   24.674  137.709   18.381  287.166 36.407  331.194 23.133  -44.02823      43.13511 
1 1 1 -16 -16 15 o 503.304 33.389  330.687   40.342  0.0000    0.0000  330.687   40.342  ?       ?       503.304 33.389  0.000000       33.38943 
1 1 1 -16 -16 16 o 359.873 21.908  162.395   18.944  170.554   32.004  157.994   23.504  356.229 37.789  350.871 27.978  5.358307       47.01878 
1 1 1 -16 -16 17 o 306.211 20.323  117.316   14.939  122.366   24.897  114.476   18.674  303.005 34.658  299.082 26.124  3.922516       43.40069 
1 1 1 -16 -16 18 o 245.906 18.939  75.605    11.157  83.192    17.603  70.510    14.425  252.107 29.477  233.925 25.980  18.18172       39.29185 
1 1 1 -16 -16 19 o 96.869  32.032  12.181    8.7115  11.452    8.9137  27.714    41.130  94.924  32.410  147.868 63.658  -52.94439      71.43310 
1 1 1 -16 -16 20 o 55.481  23.737  0.3353    5.6529  1.2371    7.2232  -1.0898   9.0807  63.964  27.079  66.225  29.182  -2.261211      39.81022 
1 1 1 -16 -16 21 o 244.865 17.859  75.241    10.485  80.149    12.919  65.769    17.946  250.630 21.560  217.357 35.418  33.27351       41.46416 
1 1 1 -16 -16 22 o 201.134 38.035  58.302    17.793  0.0000    0.0000  58.302    17.793  ?       ?       201.134 38.035  0.000000       38.03459 
1 1 1 -16 -16 23 o 115.232 27.947  18.287    7.6940  19.064    9.9479  17.130    12.138  115.415 33.645  109.713 37.808  5.702454       50.61049 
1 1 1 -16 -16 24 o 67.847  27.237  3.8731    6.8060  8.3696    8.6912  -3.2566   10.944  83.912  31.572  67.733  30.761  16.17864       44.07991 
1 1 1 -16 -16 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -16 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -16 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -15 1  o 593.714 35.059  453.562   50.029  0.0000    0.0000  453.562   50.029  ?       ?       593.714 35.059  0.000000       35.05903 
1 1 1 -16 -15 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -15 3  o 379.054 16.965  176.153   15.485  166.609   22.592  184.610   21.267  364.948 25.808  385.634 22.947  -20.68604      34.53423 
1 1 1 -16 -15 4  o 198.737 17.997  48.771    8.5416  49.384    11.615  48.050    12.604  198.032 24.840  194.365 27.639  3.667007       37.16136 
1 1 1 -16 -15 5  o 447.817 31.753  254.348   34.106  262.044   41.622  238.619   59.503  449.379 38.743  407.366 62.495  42.01303       73.52943 
1 1 1 -16 -15 6  o 199.284 11.691  48.401    5.6001  55.157    8.1240  42.285    7.7301  211.943 15.995  185.082 17.508  26.86142       23.71429 
1 1 1 -16 -15 7  o 281.432 18.372  97.478    12.415  103.306   20.605  94.156    15.555  285.168 30.397  274.844 23.673  10.32394       38.52815 
1 1 1 -16 -15 8  o 265.754 22.682  87.868    14.414  0.0000    0.0000  87.868    14.414  ?       ?       265.754 22.682  0.000000       22.68238 
1 1 1 -16 -15 9  o 151.212 20.179  28.596    7.1827  31.826    10.089  25.276    10.228  157.522 27.531  138.995 31.243  18.52664       41.64209 
1 1 1 -16 -15 10 o 222.474 14.265  60.578    7.6216  62.745    10.669  58.319    10.892  225.021 19.841  216.508 21.105  8.512314       28.96752 
1 1 1 -16 -15 11 o 293.300 22.627  107.108   15.899  107.108   15.899  0.0000    0.0000  293.300 22.627  ?       ?       0.000000       22.62743 
1 1 1 -16 -15 12 o 536.639 21.787  356.923   28.168  320.438   41.780  387.324   38.138  498.334 34.949  553.896 28.617  -55.56158      45.17043 
1 1 1 -16 -15 13 o 290.520 15.468  103.529   10.810  95.904    15.304  111.123   15.272  276.876 23.106  298.928 21.301  -22.05188      31.42618 
1 1 1 -16 -15 14 o 233.237 21.610  68.019    12.030  0.0000    0.0000  68.019    12.030  ?       ?       233.237 21.610  0.000000       21.60987 
1 1 1 -16 -15 15 o 232.935 15.187  66.727    8.4942  68.652    11.831  64.680    12.203  234.297 21.143  226.812 22.585  7.485443       30.93731 
1 1 1 -16 -15 16 f 307.016 16.156  116.097   11.933  100.266   16.916  131.777   16.835  281.244 25.180  324.655 21.602  -43.41174      33.17628 
1 1 1 -16 -15 17 o 502.335 25.133  319.164   30.383  300.333   40.389  343.714   46.114  476.818 35.336  506.921 37.956  -30.10303      51.85859 
1 1 1 -16 -15 18 o 82.684  29.127  8.0206    7.2253  8.0206    7.2253  0.0000    0.0000  82.684  29.127  ?       ?       0.000000       29.12690 
1 1 1 -16 -15 19 o 140.562 19.089  24.981    6.3107  28.913    8.3163  19.643    9.6898  149.662 23.814  120.190 32.583  29.47193       40.35783 
1 1 1 -16 -15 20 o 83.489  27.998  8.7056    6.6507  6.5676    8.8179  11.526    10.129  81.592  31.531  96.606  34.442  -15.01391      46.69513 
1 1 1 -16 -15 21 f 148.955 35.451  31.147    12.563  0.0000    0.0000  31.147    12.563  ?       ?       148.955 35.451  0.000000       35.45066 
1 1 1 -16 -15 22 o 48.591  22.668  -5.3472   6.5311  -0.0649   8.3905  -13.4682  10.404  65.272  28.423  55.085  26.515  10.18700       38.87024 
1 1 1 -16 -15 23 o 169.920 17.350  36.473    7.0179  42.758    9.3788  28.477    10.579  181.900 21.790  142.898 31.512  39.00168       38.31194 
1 1 1 -16 -15 24 o 276.313 24.720  100.367   16.316  100.367   16.316  0.0000    0.0000  276.313 24.720  ?       ?       0.000000       24.72018 
1 1 1 -16 -15 25 o 79.303  24.341  8.3690    5.1059  5.6864    7.4560  10.738    7.0066  74.228  28.908  88.938  28.684  -14.70930      40.72416 
1 1 1 -16 -15 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -15 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -14 1  o 388.382 16.994  184.697   15.896  197.618   23.621  174.003   21.490  398.694 24.661  374.360 23.902  24.33386       34.34317 
1 1 1 -16 -14 2  f 310.385 23.341  119.558   17.362  107.951   23.716  132.963   25.487  290.184 34.528  323.103 33.143  -32.91898      47.86089 
1 1 1 -16 -14 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -14 4  o 313.784 32.024  124.819   23.920  124.819   23.920  0.0000    0.0000  313.784 32.024  ?       ?       0.000000       32.02364 
1 1 1 -16 -14 5  o 60.687  16.791  4.6307    2.5433  8.4946    3.0691  -3.8376   4.5436  82.091  16.062  41.259  19.131  40.83131       24.97942 
1 1 1 -16 -14 6  o 72.770  15.588  6.6964    2.6560  5.6092    3.1417  9.4202    4.9728  66.774  18.732  85.997  23.354  -19.22276      29.93812 
1 1 1 -16 -14 7  o 267.907 16.311  87.869    10.500  0.0000    0.0000  87.869    10.500  ?       ?       267.907 16.311  0.000000       16.31073 
1 1 1 -16 -14 8  o 410.388 22.082  207.861   21.798  265.116   37.742  179.203   26.701  456.700 34.485  377.687 29.518  79.01309       45.39299 
1 1 1 -16 -14 9  o 260.503 12.934  82.681    8.1089  77.233    12.208  86.982    10.847  250.020 20.402  266.340 16.958  -16.31931      26.52981 
1 1 1 -16 -14 10 o 151.513 19.773  28.622    7.0603  28.622    7.0603  0.0000    0.0000  151.513 19.773  ?       ?       0.000000       19.77298 
1 1 1 -16 -14 11 o 421.090 22.037  219.217   22.325  185.454   36.862  238.776   28.056  376.259 41.255  437.139 26.712  -60.88022      49.14827 
1 1 1 -16 -14 12 f 270.738 19.734  90.538    12.810  93.890    19.214  87.857    17.188  271.912 29.755  263.942 27.370  7.969543       40.42822 
1 1 1 -16 -14 13 o 99.670  32.835  12.273    9.1564  0.0000    0.0000  12.273    9.1564  ?       ?       99.670  32.835  0.000000       32.83457 
1 1 1 -16 -14 14 o 233.650 17.117  67.262    9.5882  66.782    15.770  67.544    12.077  228.488 29.259  232.713 21.748  -4.225266      36.45616 
1 1 1 -16 -14 15 o 408.800 21.844  207.776   21.481  141.531   35.607  245.677   26.933  320.254 47.490  442.447 25.320  -122.1924      53.81866 
1 1 1 -16 -14 16 o 497.891 24.296  310.838   29.116  266.530   47.402  337.684   36.897  441.432 45.112  514.170 29.853  -72.73761      54.09490 
1 1 1 -16 -14 17 o 478.590 43.817  313.570   50.067  313.570   50.067  0.0000    0.0000  478.590 43.817  ?       ?       0.000000       43.81724 
1 1 1 -16 -14 18 o 56.266  24.015  0.2753    5.7608  -0.5800   7.4357  1.5594    9.1112  61.623  26.796  72.062  30.456  -10.43892      40.56604 
1 1 1 -16 -14 19 o 204.798 19.865  52.622    9.6985  56.870    13.628  48.263    13.805  209.453 27.623  191.042 30.994  18.41063       41.51647 
1 1 1 -16 -14 20 o 319.367 27.937  132.087   21.323  0.0000    0.0000  132.087   21.323  ?       ?       319.367 27.937  0.000000       27.93650 
1 1 1 -16 -14 21 o 237.394 16.959  70.187    9.6559  63.977    12.048  81.336    16.145  223.950 22.593  249.892 27.199  -25.94162      35.35817 
1 1 1 -16 -14 22 o 296.236 16.014  109.036   11.410  91.040    16.123  127.095   16.150  264.848 25.531  316.540 21.257  -51.69177      33.22176 
1 1 1 -16 -14 23 o 201.870 29.858  55.031    14.113  55.031    14.113  0.0000    0.0000  201.870 29.858  ?       ?       0.000000       29.85838 
1 1 1 -16 -14 24 o 110.787 23.205  16.341    6.0074  23.507    8.6332  9.6135    8.3646  130.988 28.139  87.316  31.280  43.67203       42.07434 
1 1 1 -16 -14 25 o 154.872 20.952  31.175    7.6333  23.436    10.221  40.933    11.478  127.612 32.950  173.055 28.460  -45.44232      43.53992 
1 1 1 -16 -14 26 o 118.702 31.861  20.343    9.3209  0.0000    0.0000  20.343    9.3209  ?       ?       118.702 31.861  0.000000       31.86134 
1 1 1 -16 -14 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -14 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -13 1  o 113.940 15.036  16.069    4.0352  12.162    5.8943  19.515    5.5357  97.420  24.953  124.965 18.942  -27.54564      31.32819 
1 1 1 -16 -13 2  o 430.507 20.813  227.729   21.568  208.891   34.407  239.922   27.682  405.518 35.502  439.677 26.197  -34.15909      44.12125 
1 1 1 -16 -13 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -13 4  o 435.373 18.601  231.973   19.506  233.324   38.065  231.492   22.715  428.065 37.202  433.835 21.757  -5.770386      43.09687 
1 1 1 -16 -13 5  f 620.613 28.611  479.019   42.753  478.584   55.751  479.641   66.612  613.668 37.814  607.380 45.763  6.287659       59.36492 
1 1 1 -16 -13 6  o 59.555  22.469  3.2044    4.4089  0.0000    0.0000  3.2044    4.4089  ?       ?       59.555  22.469  0.000000       22.46934 
1 1 1 -16 -13 7  o 151.764 15.681  28.332    5.6629  37.255    8.4622  21.096    7.6208  173.223 20.640  128.622 25.443  44.60089       32.76236 
1 1 1 -16 -13 8  f 708.317 32.601  629.794   55.600  671.433   72.395  569.917   86.814  722.739 41.667  650.226 55.843  72.51245       69.67484 
1 1 1 -16 -13 9  o 428.898 27.590  229.110   28.417  229.110   28.417  0.0000    0.0000  428.898 27.590  ?       ?       0.000000       27.59007 
1 1 1 -16 -13 10 o 254.197 17.616  79.282    10.744  83.894    16.726  76.042    14.018  258.723 27.184  247.283 23.774  11.44080       36.11274 
1 1 1 -16 -13 11 o 328.669 22.801  133.676   17.980  143.881   26.290  124.708   24.645  336.786 32.747  313.190 33.094  23.59595       46.55711 
1 1 1 -16 -13 12 o 348.166 31.098  153.264   25.865  0.0000    0.0000  153.264   25.865  ?       ?       348.166 31.098  0.000000       31.09798 
1 1 1 -16 -13 13 o 214.898 26.442  58.243    13.429  147.111   67.574  54.589    13.703  294.040 88.203  207.388 28.089  86.65242       92.56811 
1 1 1 -16 -13 14 f 84.630  23.276  9.1475    4.9034  3.0267    5.8635  23.385    8.9427  64.467  25.477  134.284 28.469  -69.81745      38.20394 
1 1 1 -16 -13 15 o 297.813 16.774  108.940   12.012  107.784   15.510  110.672   18.986  294.420 21.980  296.277 26.834  -1.857361      34.68680 
1 1 1 -16 -13 16 o 52.524  23.246  -1.6281   5.8227  -1.6281   5.8227  0.0000    0.0000  52.524  23.246  ?       ?       0.000000       23.24578 
1 1 1 -16 -13 17 o 254.139 14.856  79.284    9.0751  79.824    12.849  78.748    12.819  252.834 21.247  251.073 21.350  1.761261       30.12116 
1 1 1 -16 -13 18 o 89.181  25.800  10.273    5.8698  6.0805    7.5166  16.827    9.3972  77.947  29.354  112.584 32.666  -34.63698      43.91725 
1 1 1 -16 -13 19 o 251.724 29.647  82.268    17.672  0.0000    0.0000  82.268    17.672  ?       ?       251.724 29.647  0.000000       29.64684 
1 1 1 -16 -13 20 o 334.967 24.782  142.719   19.899  139.472   29.658  145.378   26.836  319.328 39.298  330.794 34.091  -11.46545      52.02456 
1 1 1 -16 -13 21 o 252.114 17.404  79.114    10.528  61.014    17.231  89.896    13.299  211.828 34.910  267.145 20.784  -55.31717      40.62833 
1 1 1 -16 -13 22 o 208.570 29.739  57.858    14.551  57.858    14.551  0.0000    0.0000  208.570 29.739  ?       ?       0.000000       29.73923 
1 1 1 -16 -13 23 o 146.702 16.305  27.030    5.6773  34.728    7.4908  16.640    8.7025  165.381 19.113  109.887 31.298  55.49406       36.67184 
1 1 1 -16 -13 24 o 308.763 17.302  119.632   12.845  142.408   16.950  88.905    19.688  333.890 21.136  253.801 32.905  80.08833       39.10828 
1 1 1 -16 -13 25 o 242.647 21.663  76.070    12.557  0.0000    0.0000  76.070    12.557  ?       ?       242.647 21.663  0.000000       21.66295 
1 1 1 -16 -13 26 o 222.398 21.338  64.171    11.317  61.375    16.030  66.949    15.979  208.000 33.024  219.166 31.068  -11.16606      45.34134 
1 1 1 -16 -13 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -13 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -12 1  o 269.855 15.809  88.909    10.254  90.411    18.577  88.251    12.297  268.585 29.114  268.152 19.121  0.4337463      34.83192 
1 1 1 -16 -12 2  o 458.702 37.961  266.985   41.663  266.985   41.663  0.0000    0.0000  458.702 37.961  ?       ?       0.000000       37.96134 
1 1 1 -16 -12 3  o 322.404 17.103  126.941   13.265  131.412   17.361  120.670   20.560  326.791 22.136  311.422 27.633  15.36972       35.40549 
1 1 1 -16 -12 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -12 5  f 574.149 32.199  411.452   44.454  0.0000    0.0000  411.452   44.454  ?       ?       574.149 32.199  0.000000       32.19939 
1 1 1 -16 -12 6  o 542.734 22.305  361.484   29.164  375.314   56.580  356.479   34.034  540.778 43.710  537.240 26.320  3.537292       51.02218 
1 1 1 -16 -12 7  f 582.972 27.733  420.788   38.921  406.868   67.130  427.836   47.768  557.517 50.419  584.188 34.017  -26.67053      60.82120 
1 1 1 -16 -12 8  o 331.227 22.420  135.111   17.823  135.111   17.823  0.0000    0.0000  331.227 22.420  ?       ?       0.000000       22.42012 
1 1 1 -16 -12 9  o 155.498 19.207  29.968    7.0575  30.348    8.7369  29.255    11.972  155.383 24.068  150.113 33.846  5.270508       41.53107 
1 1 1 -16 -12 10 o 569.579 24.151  400.038   33.134  364.414   56.973  418.246   40.731  530.056 44.944  579.626 29.201  -49.56995      53.59731 
1 1 1 -16 -12 11 o 378.497 21.383  176.288   19.460  200.906   37.342  167.109   22.800  395.358 39.657  366.846 25.911  28.51175       47.37135 
1 1 1 -16 -12 12 o 437.875 26.028  238.137   27.391  146.883   79.687  250.364   29.168  291.896 96.892  448.505 27.064  -156.6087      100.6004 
1 1 1 -16 -12 13 o 319.575 16.611  124.971   12.772  118.459   17.036  133.327   19.298  309.199 22.987  327.534 24.584  -18.33475      33.65678 
1 1 1 -16 -12 14 o 340.006 17.749  141.812   14.519  151.424   19.770  130.556   21.392  349.276 23.583  322.487 27.746  26.78870       36.41482 
1 1 1 -16 -12 15 o 319.648 23.512  127.157   18.017  127.157   18.017  0.0000    0.0000  319.648 23.512  ?       ?       0.000000       23.51180 
1 1 1 -16 -12 16 f 184.389 14.113  41.695    6.2349  39.549    8.3365  44.420    9.3925  178.219 19.704  188.629 20.980  -10.41019      28.78178 
1 1 1 -16 -12 17 o 367.904 18.223  166.857   16.135  148.770   23.671  182.555   22.052  341.957 28.944  381.976 24.035  -40.01871      37.62216 
1 1 1 -16 -12 18 o 102.843 32.252  13.642    8.9099  0.0000    0.0000  13.642    8.9099  ?       ?       102.843 32.252  0.000000       32.25208 
1 1 1 -16 -12 19 o 156.072 16.577  30.277    6.1508  34.179    7.6539  23.163    10.335  165.033 19.592  131.303 32.721  33.73018       38.13832 
1 1 1 -16 -12 20 o 126.277 17.420  20.031    5.1694  28.596    6.9492  9.4197    7.7350  150.604 19.575  87.974  30.186  62.62981       35.97796 
1 1 1 -16 -12 21 o 126.819 18.010  20.300    5.3592  20.434    6.9037  20.097    8.5015  125.401 23.671  122.503 29.167  2.898575       37.56358 
1 1 1 -16 -12 22 o 255.440 27.757  85.152    16.843  84.350    19.022  88.066    36.237  251.157 32.105  225.257 63.768  25.89966       71.39399 
1 1 1 -16 -12 23 o 118.391 22.064  18.263    6.0744  33.104    8.9922  5.8066    8.2382  159.392 24.121  77.824  30.365  81.56789       38.77941 
1 1 1 -16 -12 24 o 406.471 22.962  212.302   22.442  222.964   42.318  208.130   26.471  382.761 46.765  396.931 27.799  -14.16949      54.40329 
1 1 1 -16 -12 25 o 78.242  30.832  6.0599    8.5653  26.564    85.905  5.8540    8.6082  145.635 71.448  77.845  30.836  67.78935       77.81850 
1 1 1 -16 -12 26 o 116.506 19.320  17.640    5.2441  14.376    6.9123  22.067    8.0493  101.909 27.474  126.757 27.123  -24.84753      38.60674 
1 1 1 -16 -12 27 o 135.892 17.335  23.678    5.5579  21.091    7.3507  27.131    8.4927  124.184 25.376  140.937 25.914  -16.75256      36.26953 
1 1 1 -16 -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -11 1  o 624.968 42.860  497.438   64.277  497.438   64.277  0.0000    0.0000  624.968 42.860  ?       ?       0.000000       42.86019 
1 1 1 -16 -11 2  o 166.478 12.040  33.759    4.8064  37.989    6.2511  27.641    7.5174  176.269 14.827  148.921 21.533  27.34862       26.14415 
1 1 1 -16 -11 3  o 154.820 15.315  29.391    5.6496  43.414    8.9500  20.102    7.2842  187.617 20.071  125.920 24.844  61.69762       31.93834 
1 1 1 -16 -11 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -11 5  f 372.053 18.348  168.957   16.430  163.435   29.302  171.489   19.842  361.103 34.012  373.920 22.078  -12.81726      40.54954 
1 1 1 -16 -11 6  f 155.580 10.552  29.438    3.9401  43.074    6.1753  20.074    5.1171  187.945 13.704  127.362 17.071  60.58270       21.89122 
1 1 1 -16 -11 7  o 476.395 27.935  280.594   31.988  290.286   40.567  264.661   52.014  481.308 35.154  452.147 48.401  29.16028       59.82063 
1 1 1 -16 -11 8  o 278.079 16.338  94.350    10.920  94.749    13.745  93.668    17.980  277.791 20.643  274.415 27.511  3.376740       34.39424 
1 1 1 -16 -11 9  o 613.037 26.828  463.891   39.610  396.376   60.775  513.747   52.225  554.976 45.766  641.060 33.865  -86.08423      56.93295 
1 1 1 -16 -11 10 o 281.399 19.692  97.165    13.294  105.329   20.479  91.221    17.476  290.161 29.650  270.635 27.112  19.52567       40.17702 
1 1 1 -16 -11 11 o 793.185 50.226  823.611   95.686  0.0000    0.0000  823.611   95.686  ?       ?       793.185 50.226  0.000000       50.22606 
1 1 1 -16 -11 12 o 398.102 16.324  193.378   15.656  203.905   24.323  185.930   20.457  405.964 24.937  388.690 21.889  17.27411       33.18102 
1 1 1 -16 -11 13 o 197.701 13.013  47.678    6.1766  58.517    9.2884  39.085    8.2700  218.203 17.786  177.653 19.608  40.55078       26.47281 
1 1 1 -16 -11 14 o 180.393 20.029  40.371    8.5759  40.371    8.5759  0.0000    0.0000  180.393 20.029  ?       ?       0.000000       20.02884 
1 1 1 -16 -11 15 o 124.814 20.526  19.620    5.9704  22.922    8.9925  17.016    7.9839  133.046 28.830  114.510 28.887  18.53626       40.81220 
1 1 1 -16 -11 16 o 81.123  22.277  8.3884    4.4957  14.145    7.6386  5.3375    5.5608  104.564 29.163  70.802  25.487  33.76157       38.73090 
1 1 1 -16 -11 17 o 142.268 20.087  25.408    6.7074  0.0000    0.0000  25.408    6.7074  ?       ?       142.268 20.087  0.000000       20.08665 
1 1 1 -16 -11 18 o 183.616 18.241  41.878    7.9792  50.946    12.025  34.742    10.666  200.235 25.448  163.935 27.951  36.30017       37.80016 
1 1 1 -16 -11 19 o 400.217 22.498  200.339   21.651  214.412   36.999  193.011   26.699  400.863 38.712  388.634 28.658  12.22964       48.16475 
1 1 1 -16 -11 20 o 235.304 14.639  68.115    8.2748  69.573    11.605  66.607    11.802  235.687 20.603  230.212 21.483  5.474884       29.76516 
1 1 1 -16 -11 21 o 406.532 29.615  214.279   28.866  214.279   28.866  0.0000    0.0000  406.532 29.615  ?       ?       0.000000       29.61463 
1 1 1 -16 -11 22 o 301.519 15.449  112.344   11.208  132.916   15.163  87.561    16.642  325.930 19.357  259.983 26.903  65.94711       33.14317 
1 1 1 -16 -11 23 o 334.715 16.145  139.045   13.008  137.410   19.573  140.338   17.408  326.584 25.015  332.569 21.802  -5.985321      33.18264 
1 1 1 -16 -11 24 o 245.646 26.456  79.260    15.443  0.0000    0.0000  79.260    15.443  ?       ?       245.646 26.456  0.000000       26.45650 
1 1 1 -16 -11 25 o 103.860 22.741  14.345    5.5438  10.531    8.2485  17.488    7.4870  89.905  31.158  112.908 27.683  -23.00317      41.67954 
1 1 1 -16 -11 26 o 123.234 20.730  19.859    5.9488  22.428    9.0254  17.886    7.9102  126.414 30.022  113.239 28.855  13.17532       41.64068 
1 1 1 -16 -11 27 o 291.807 24.344  112.789   16.994  112.789   16.994  0.0000    0.0000  291.807 24.344  ?       ?       0.000000       24.34406 
1 1 1 -16 -11 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -10 1  o 126.287 11.650  19.477    3.5119  21.808    4.8284  16.858    5.1173  133.178 15.294  116.229 18.884  16.94844       24.30078 
1 1 1 -16 -10 2  o 172.052 11.155  35.986    4.6087  35.481    8.7621  36.180    5.4188  169.123 21.979  172.283 13.127  -3.160278      25.60086 
1 1 1 -16 -10 3  o 294.643 16.182  105.740   11.467  0.0000    0.0000  105.740   11.467  ?       ?       294.643 16.182  0.000000       16.18225 
1 1 1 -16 -10 4  o 504.491 28.613  313.931   34.706  312.059   42.254  317.815   60.847  500.254 35.211  496.049 51.560  4.204956       62.43556 
1 1 1 -16 -10 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -10 6  o 186.832 12.805  42.493    5.7408  51.256    7.1741  26.891    9.5727  205.043 14.588  145.537 28.264  59.50601       31.80618 
1 1 1 -16 -10 7  o 235.148 27.164  68.772    15.138  68.772    15.138  0.0000    0.0000  235.148 27.164  ?       ?       0.000000       27.16446 
1 1 1 -16 -10 8  o 376.511 17.430  172.767   15.800  177.778   20.718  165.800   24.428  380.711 22.643  366.122 27.845  14.58878       35.88975 
1 1 1 -16 -10 9  o 491.384 20.670  295.194   24.466  261.353   45.904  308.622   28.916  453.153 42.453  501.379 23.958  -48.22589      48.74681 
1 1 1 -16 -10 10 o 165.308 16.545  33.557    6.5145  0.0000    0.0000  33.557    6.5145  ?       ?       165.308 16.545  0.000000       16.54535 
1 1 1 -16 -10 11 o 507.402 22.946  316.163   28.036  311.018   35.634  324.524   45.424  500.423 29.627  507.073 37.368  -6.649780      47.68787 
1 1 1 -16 -10 12 o 606.754 26.365  454.902   38.529  497.937   55.805  415.703   53.260  627.967 36.973  572.346 38.773  55.62152       53.57585 
1 1 1 -16 -10 13 o 288.538 21.801  102.675   15.074  102.675   15.074  0.0000    0.0000  288.538 21.801  ?       ?       0.000000       21.80111 
1 1 1 -16 -10 14 o 355.524 17.583  154.688   15.045  162.046   28.479  151.839   17.719  357.728 33.360  351.210 20.994  6.517975       39.41618 
1 1 1 -16 -10 15 o 248.861 18.683  76.218    11.143  81.612    17.732  72.697    14.325  254.100 29.449  241.206 24.960  12.89394       38.60419 
1 1 1 -16 -10 16 o 504.794 36.505  327.152   44.188  0.0000    0.0000  327.152   44.188  ?       ?       504.794 36.505  0.000000       36.50536 
1 1 1 -16 -10 17 o 507.279 28.560  324.029   34.835  282.455   87.251  331.913   37.995  403.659 91.634  511.638 30.904  -107.9782      96.70515 
1 1 1 -16 -10 18 o 87.178  23.884  9.7698    5.1746  5.2398    7.6548  13.582    7.0222  76.413  29.418  102.182 27.753  -25.76852      40.44318 
1 1 1 -16 -10 19 o 98.435  20.149  12.404    4.6270  -1.0953   7.7523  19.875    5.7669  62.129  27.182  125.402 19.697  -63.27293      33.56828 
1 1 1 -16 -10 20 o 255.208 31.099  84.845    18.766  84.845    18.766  0.0000    0.0000  255.208 31.099  ?       ?       0.000000       31.09949 
1 1 1 -16 -10 21 o 378.899 21.526  179.956   19.610  232.199   30.837  144.486   25.409  423.016 30.398  331.937 32.108  91.07870       44.21466 
1 1 1 -16 -10 22 o 206.221 15.321  52.637    7.5734  58.671    14.024  50.153    8.9985  211.953 28.097  200.002 18.859  11.95107       33.83917 
1 1 1 -16 -10 23 o 248.545 32.538  83.100    19.056  0.0000    0.0000  83.100    19.056  ?       ?       248.545 32.538  0.000000       32.53817 
1 1 1 -16 -10 24 o 250.449 19.331  79.217    11.598  80.696    13.319  74.578    23.588  251.048 22.204  222.519 45.446  28.52881       50.58002 
1 1 1 -16 -10 25 o 175.506 13.617  38.251    5.7247  43.080    8.7728  34.669    7.5549  183.410 20.143  164.702 19.370  18.70750       27.94532 
1 1 1 -16 -10 26 o 158.743 22.338  32.986    8.3245  32.986    8.3245  0.0000    0.0000  158.743 22.338  ?       ?       0.000000       22.33805 
1 1 1 -16 -10 27 f 332.242 18.780  140.757   15.002  107.594   26.623  156.188   18.160  262.308 43.568  346.864 21.796  -84.55566      48.71596 
1 1 1 -16 -10 28 f 185.672 20.299  44.896    8.9512  48.656    13.044  41.549    12.306  185.805 30.107  170.741 30.996  15.06464       43.21088 
1 1 1 -16 -9  1  o 728.124 31.685  654.797   55.564  723.689   136.301 641.067   60.850  724.833 79.176  718.545 35.184  6.287720       86.64162 
1 1 1 -16 -9  2  o 254.910 13.629  78.965    8.3569  0.0000    0.0000  78.965    8.3569  ?       ?       254.910 13.629  0.000000       13.62879 
1 1 1 -16 -9  3  o 340.816 13.262  140.935   10.892  138.800   16.424  142.612   14.552  337.066 20.276  342.164 17.676  -5.098206      26.89906 
1 1 1 -16 -9  4  f 284.261 17.143  98.484    11.710  99.852    17.884  97.457    15.494  284.408 26.346  281.697 22.981  2.710693       34.96037 
1 1 1 -16 -9  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -9  6  o 492.957 29.596  299.799   35.060  299.799   35.060  0.0000    0.0000  492.957 29.596  ?       ?       0.000000       29.59562 
1 1 1 -16 -9  7  o 443.761 17.767  239.717   18.996  237.205   36.724  240.634   22.196  436.161 35.174  443.933 20.768  -7.771820      40.84705 
1 1 1 -16 -9  8  o 1089.71 39.866  1486.46   104.704 1502.58   139.393 1465.58   158.608 1080.20 53.619  1055.00 62.553  25.19995       82.38824 
1 1 1 -16 -9  9  o 200.154 19.391  49.230    9.2527  0.0000    0.0000  49.230    9.2527  ?       ?       200.154 19.391  0.000000       19.39053 
1 1 1 -16 -9  10 o 232.744 15.223  66.043    8.5068  68.810    14.199  64.493    10.625  235.581 25.365  229.279 19.376  6.301361       31.91820 
1 1 1 -16 -9  11 o 153.236 11.877  28.620    4.3594  27.389    6.1601  29.855    6.1703  149.035 17.451  155.821 16.660  -6.785461      24.12653 
1 1 1 -16 -9  12 o 105.600 25.435  14.250    6.4069  14.250    6.4069  0.0000    0.0000  105.600 25.435  ?       ?       0.000000       25.43502 
1 1 1 -16 -9  13 o 87.987  26.230  9.6793    5.9899  9.4735    6.3955  11.149    17.094  87.703  27.298  112.487 43.781  -24.78396      51.59453 
1 1 1 -16 -9  14 o 460.173 21.837  260.402   24.191  191.319   41.476  296.019   29.782  382.291 45.853  489.189 25.303  -106.8974      52.37127 
1 1 1 -16 -9  15 o 202.970 18.326  50.758    8.8834  55.882    13.897  47.217    11.552  210.344 28.066  193.922 25.275  16.42279       37.76894 
1 1 1 -16 -9  16 o 170.628 24.262  36.670    9.7131  54.016    69.705  36.326    9.8088  206.179 85.476  169.698 24.664  36.48099       88.96300 
1 1 1 -16 -9  17 o 62.179  22.104  4.1593    4.1691  0.4702    7.4742  5.8256    5.0231  64.540  27.443  71.165  24.329  -6.625000      36.67460 
1 1 1 -16 -9  18 o 210.793 18.117  54.946    9.1303  49.985    14.045  58.578    12.016  196.716 30.566  216.029 23.412  -19.31252      38.50176 
1 1 1 -16 -9  19 o 310.216 34.661  125.712   25.516  125.712   25.516  0.0000    0.0000  310.216 34.661  ?       ?       0.000000       34.66090 
1 1 1 -16 -9  20 o 317.078 21.007  125.452   15.990  176.678   25.136  90.631    20.724  371.867 28.209  262.706 33.432  109.1618       43.74286 
1 1 1 -16 -9  21 o 244.447 18.935  74.456    11.088  72.985    17.029  75.539    14.608  236.285 30.567  243.349 25.231  -7.064606      39.63516 
1 1 1 -16 -9  22 o 360.807 23.717  165.116   20.545  0.0000    0.0000  165.116   20.545  ?       ?       360.807 23.717  0.000000       23.71692 
1 1 1 -16 -9  23 o 274.184 19.768  94.510    12.998  87.059    20.309  99.679    16.915  253.593 34.031  278.045 25.482  -24.45181      42.51401 
1 1 1 -16 -9  24 o 150.811 15.872  28.477    5.6922  30.494    10.317  27.594    6.8250  150.061 29.530  147.026 19.725  3.034927       35.51206 
1 1 1 -16 -9  25 o 142.691 23.618  26.792    7.8519  26.792    7.8519  0.0000    0.0000  142.691 23.618  ?       ?       0.000000       23.61842 
1 1 1 -16 -9  26 o 204.894 13.340  52.097    6.5632  44.111    9.8353  58.508    8.8122  183.815 22.641  215.354 17.089  -31.53920      28.36633 
1 1 1 -16 -9  27 o 205.808 15.434  53.215    7.6130  55.536    10.260  50.372    11.356  207.049 20.807  194.431 24.754  12.61844       32.33683 
1 1 1 -16 -9  28 o 330.027 20.463  141.027   16.224  0.0000    0.0000  141.027   16.224  ?       ?       330.027 20.463  0.000000       20.46253 
1 1 1 -16 -8  1  o 256.962 17.599  80.553    10.852  0.0000    0.0000  80.553    10.852  ?       ?       256.962 17.599  0.000000       17.59948 
1 1 1 -16 -8  2  o 262.169 12.201  83.383    7.7015  89.379    11.532  78.555    10.347  270.725 17.741  253.844 16.982  16.88127       24.55890 
1 1 1 -16 -8  3  o 65.504  17.942  5.3754    2.9206  4.3488    6.1765  5.6710    3.3145  70.196  26.570  67.522  19.342  2.673698       32.86479 
1 1 1 -16 -8  4  o 287.544 16.813  100.683   11.621  117.970   33.290  98.284    12.401  303.174 47.002  283.875 18.190  19.29950       50.39943 
1 1 1 -16 -8  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -8  6  o 259.802 14.025  82.028    8.7641  72.322    16.471  85.861    10.351  241.172 28.861  265.525 16.225  -24.35292      33.10908 
1 1 1 -16 -8  7  o 702.400 23.715  602.977   40.157  617.546   58.252  589.783   55.434  706.153 34.272  690.525 33.350  15.62750       47.82042 
1 1 1 -16 -8  8  o 321.504 24.664  127.071   18.998  0.0000    0.0000  127.071   18.998  ?       ?       321.504 24.664  0.000000       24.66429 
1 1 1 -16 -8  9  f 331.409 13.201  133.294   10.541  122.125   16.812  140.528   13.531  315.623 22.205  339.788 16.544  -24.16528      27.69072 
1 1 1 -16 -8  10 o 175.060 11.743  37.276    4.9342  36.080    9.6535  37.700    5.7408  170.114 24.186  175.825 13.630  -5.711670      27.76249 
1 1 1 -16 -8  11 o 199.755 17.618  48.905    8.4092  51.998    11.747  45.653    12.043  204.699 24.241  191.011 26.856  13.68788       36.17817 
1 1 1 -16 -8  12 o 186.501 16.822  42.642    7.4929  40.573    8.6458  48.883    15.018  181.279 20.092  195.962 32.910  -14.68213      38.55839 
1 1 1 -16 -8  13 o 207.508 14.335  52.539    7.1372  52.381    9.7983  52.718    10.417  206.174 19.933  206.570 21.188  -0.3964386     29.09092 
1 1 1 -16 -8  14 o 694.395 33.368  604.549   55.776  472.332   90.534  685.434   70.811  583.828 65.351  733.467 40.142  -149.6388      76.69514 
1 1 1 -16 -8  15 o 187.676 17.550  43.355    7.8595  0.0000    0.0000  43.355    7.8595  ?       ?       187.676 17.550  0.000000       17.54977 
1 1 1 -16 -8  16 o 447.109 24.236  247.675   26.063  231.898   40.401  258.921   34.110  423.382 40.000  453.307 31.362  -29.92523      50.82832 
1 1 1 -16 -8  17 o 167.078 15.091  34.309    6.0216  35.865    11.346  33.699    7.1048  167.036 29.197  164.920 18.144  2.115768       34.37543 
1 1 1 -16 -8  18 o 74.654  27.280  5.8149    6.4024  5.8149    6.4024  0.0000    0.0000  74.654  27.280  ?       ?       0.000000       27.27959 
1 1 1 -16 -8  19 o 288.854 13.481  101.995   9.3755  153.122   15.579  72.961    11.740  352.269 18.381  242.195 20.263  110.0736       27.35797 
1 1 1 -16 -8  20 o 444.762 19.294  245.029   20.668  263.353   30.295  229.076   28.267  455.063 27.707  424.288 27.748  30.77515       39.21222 
1 1 1 -16 -8  21 o 295.659 17.563  108.236   12.480  0.0000    0.0000  108.236   12.480  ?       ?       295.659 17.563  0.000000       17.56327 
1 1 1 -16 -8  22 o 131.349 17.134  21.655    5.3038  22.048    7.2835  21.213    7.7386  130.303 24.038  127.032 26.106  3.270844       35.48772 
1 1 1 -16 -8  23 o 128.805 17.146  20.898    5.1996  26.857    9.4117  18.281    6.2380  141.852 28.473  118.556 22.619  23.29688       36.36384 
1 1 1 -16 -8  24 o 189.708 19.913  45.685    8.9845  37.969    13.033  52.674    12.403  165.460 33.770  200.409 26.266  -34.94945      42.78212 
1 1 1 -16 -8  25 o 147.989 26.451  29.310    9.1037  25.939    10.395  40.402    18.857  136.029 32.163  159.977 46.231  -23.94775      56.31902 
1 1 1 -16 -8  26 o 356.277 23.348  164.930   19.972  174.859   32.405  158.848   25.362  345.246 39.594  340.382 31.210  4.864014       50.41511 
1 1 1 -16 -8  27 f 123.968 21.361  20.251    6.1624  0.0000    0.0000  20.251    6.1624  ?       ?       123.968 21.361  0.000000       21.36112 
1 1 1 -16 -8  28 o 204.574 15.781  52.857    7.7338  64.112    11.130  42.350    10.754  221.750 21.042  176.490 26.019  45.26007       33.46250 
1 1 1 -16 -7  1  o 751.460 40.248  703.312   72.752  665.322   103.365 740.608   102.416 717.345 60.241  760.280 56.195  -42.93463      82.38226 
1 1 1 -16 -7  2  o 222.657 13.851  60.279    7.4088  59.093    13.881  60.751    8.7610  218.267 26.912  223.213 16.371  -4.946030      31.50053 
1 1 1 -16 -7  3  o 223.359 11.727  60.535    6.3014  53.165    12.558  63.015    7.2850  207.130 25.660  227.735 13.308  -20.60506      28.90610 
1 1 1 -16 -7  4  o 423.478 22.529  219.044   22.950  219.044   22.950  0.0000    0.0000  423.478 22.529  ?       ?       0.000000       22.52870 
1 1 1 -16 -7  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -7  6  o 311.276 14.777  117.695   11.073  142.628   21.020  108.119   13.027  340.717 25.745  297.821 18.205  42.89633       31.53121 
1 1 1 -16 -7  7  o 414.517 30.934  212.294   30.734  0.0000    0.0000  212.294   30.734  ?       ?       414.517 30.934  0.000000       30.93450 
1 1 1 -16 -7  8  o 226.684 13.892  62.496    7.5661  59.132    37.502  62.638    7.7249  211.486 66.146  226.909 14.172  -15.42334      67.64693 
1 1 1 -16 -7  9  o 466.779 19.930  265.634   22.408  267.655   28.209  262.179   36.888  467.210 25.102  459.630 33.472  7.579803       41.83873 
1 1 1 -16 -7  10 o 579.742 29.017  414.132   40.484  418.643   47.288  401.750   78.337  580.774 33.873  553.453 59.565  27.32129       68.52271 
1 1 1 -16 -7  11 o 666.824 35.063  553.549   56.249  553.549   56.249  0.0000    0.0000  666.824 35.063  ?       ?       0.000000       35.06343 
1 1 1 -16 -7  12 o 449.636 20.830  247.256   22.550  239.168   29.553  258.529   34.889  439.917 27.971  455.879 31.901  -15.96219      42.42710 
1 1 1 -16 -7  13 o 376.507 16.496  172.749   14.958  157.763   22.091  185.436   20.326  357.316 25.782  388.784 21.742  -31.46759      33.72558 
1 1 1 -16 -7  14 o 63.669  24.996  2.9790    5.6113  0.0000    0.0000  2.9790    5.6113  ?       ?       63.669  24.996  0.000000       24.99573 
1 1 1 -16 -7  15 f 260.042 15.664  82.618    9.7885  84.494    17.664  81.786    11.759  259.427 28.681  257.996 19.013  1.430481       34.41082 
1 1 1 -16 -7  16 o 191.348 17.369  45.068    7.9363  42.117    12.672  46.974    10.180  181.509 29.962  194.254 22.100  -12.74516      37.23086 
1 1 1 -16 -7  17 o 93.810  26.503  11.250    6.2659  11.250    6.2659  0.0000    0.0000  93.810  26.503  ?       ?       0.000000       26.50279 
1 1 1 -16 -7  18 o 275.065 13.779  92.412    9.1212  115.412   13.307  72.027    12.527  306.237 18.079  240.546 21.809  65.69102       28.32743 
1 1 1 -16 -7  19 o 326.664 14.015  130.476   11.028  147.554   17.840  119.915   14.029  344.492 21.558  311.567 18.737  32.92532       28.56269 
1 1 1 -16 -7  20 o 499.557 31.917  322.024   38.292  0.0000    0.0000  322.024   38.292  ?       ?       499.557 31.917  0.000000       31.91660 
1 1 1 -16 -7  21 o 211.593 12.950  54.890    6.5837  56.298    10.544  53.990    8.4287  211.745 20.898  208.731 16.870  3.013779       26.85699 
1 1 1 -16 -7  22 o 103.325 19.149  13.655    4.6010  10.916    6.6687  16.145    6.3561  91.606  27.759  111.041 24.379  -19.43573      36.94483 
1 1 1 -16 -7  23 o 291.341 16.004  105.152   11.213  112.823   16.063  97.861    15.660  298.176 22.480  276.877 23.654  21.29962       32.63202 
1 1 1 -16 -7  24 o 100.856 25.195  13.574    6.1164  12.359    6.9614  17.688    12.809  96.033  28.187  113.403 38.847  -17.37011      47.99579 
1 1 1 -16 -7  25 o 226.574 18.642  64.926    10.107  69.190    16.198  62.208    12.934  225.811 30.491  217.862 25.045  7.949081       39.45817 
1 1 1 -16 -7  26 o 111.386 19.236  16.091    4.9859  12.369    9.4142  17.542    5.8780  95.943  33.285  115.326 21.912  -19.38328      39.85059 
1 1 1 -16 -7  27 o 50.841  22.843  -1.8684   5.8482  86.187    59.594  -2.7246   5.8765  166.495 73.990  49.351  22.463  117.1440       77.32442 
1 1 1 -16 -7  28 o 209.047 14.766  54.872    7.4042  65.421    14.165  50.905    8.6852  218.668 27.433  199.303 18.253  19.36543       32.95060 
1 1 1 -16 -6  1  o 677.778 22.708  559.972   37.105  580.857   53.063  539.988   51.906  687.022 32.080  662.166 32.569  24.85638       45.71542 
1 1 1 -16 -6  2  o 128.059 13.053  20.056    3.9791  21.198    5.8605  19.080    5.4198  130.763 19.130  124.001 18.684  6.761383       26.74027 
1 1 1 -16 -6  3  o 68.071  23.982  4.9509    4.8985  4.9509    4.8985  0.0000    0.0000  68.071  23.982  ?       ?       0.000000       23.98241 
1 1 1 -16 -6  4  o 471.719 21.513  271.268   24.436  277.792   32.293  262.527   37.377  475.698 28.246  460.720 33.840  14.97867       44.07916 
1 1 1 -16 -6  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -6  6  o 95.275  21.252  11.476    4.7638  0.0000    0.0000  11.476    4.7638  ?       ?       95.275  21.252  0.000000       21.25179 
1 1 1 -16 -6  7  o 301.684 15.657  110.645   11.365  111.835   20.470  110.115   13.664  300.878 28.520  300.469 18.933  0.4091492      34.23265 
1 1 1 -16 -6  8  o 307.055 14.156  114.480   10.466  108.469   14.654  120.737   14.952  297.898 20.501  314.493 19.793  -16.59506      28.49664 
1 1 1 -16 -6  9  o 366.946 20.682  164.415   18.248  161.516   27.504  166.694   24.389  360.867 31.898  367.850 27.666  -6.983521      42.22424 
1 1 1 -16 -6  10 o 470.477 24.866  271.363   28.143  271.363   28.143  0.0000    0.0000  470.477 24.866  ?       ?       0.000000       24.86566 
1 1 1 -16 -6  11 o 242.156 13.038  71.257    7.5939  86.757    16.115  66.833    8.6098  264.997 25.504  234.194 15.312  30.80276       29.74740 
1 1 1 -16 -6  12 o 361.603 22.470  160.374   19.519  113.179   26.087  220.405   29.422  299.252 36.888  422.042 29.053  -122.7904      46.95568 
1 1 1 -16 -6  13 o 318.776 18.199  124.154   13.948  0.0000    0.0000  124.154   13.948  ?       ?       318.776 18.199  0.000000       18.19936 
1 1 1 -16 -6  14 o 410.119 18.025  205.414   17.803  200.685   25.152  210.162   25.202  402.851 26.000  412.500 25.430  -9.648651      36.36940 
1 1 1 -16 -6  15 o 226.461 16.724  62.824    9.0792  88.851    34.405  60.876    9.4128  253.242 57.581  222.717 17.650  30.52454       60.22589 
1 1 1 -16 -6  16 f 538.221 83.983  445.778   105.565 445.778   105.565 0.0000    0.0000  538.221 83.983  ?       ?       0.000000       83.98254 
1 1 1 -16 -6  17 o 391.916 25.800  191.425   24.275  189.255   29.484  195.994   42.772  386.520 31.880  383.056 47.251  3.463562       57.00005 
1 1 1 -16 -6  18 o 483.022 18.267  286.588   21.263  323.954   30.945  253.165   29.266  509.652 25.228  449.274 27.108  60.37796       37.03108 
1 1 1 -16 -6  19 o 136.290 14.310  22.919    4.6385  32.069    7.7315  17.773    5.7978  159.916 20.497  118.226 21.086  41.68987       29.40650 
1 1 1 -16 -6  20 o 229.721 20.342  65.847    11.165  22.924    52.100  67.913    11.431  160.834 70.414  233.262 20.506  -72.42793      73.33926 
1 1 1 -16 -6  21 o 81.339  21.612  8.5418    4.3157  6.5284    6.4309  10.192    5.8212  76.458  27.423  88.737  25.699  -12.27939      37.58267 
1 1 1 -16 -6  22 o 142.409 13.565  25.056    4.6075  23.447    7.6191  25.984    5.7851  134.393 24.380  144.142 16.948  -9.748459      29.69209 
1 1 1 -16 -6  23 o 207.619 21.745  54.787    10.738  54.787    10.738  0.0000    0.0000  207.619 21.745  ?       ?       0.000000       21.74467 
1 1 1 -16 -6  24 o 142.857 13.614  25.325    4.6386  25.063    7.6146  25.480    5.8491  138.498 23.620  142.093 17.414  -3.595261      29.34522 
1 1 1 -16 -6  25 o 64.142  22.545  4.8068    4.3270  9.0981    7.2153  2.3968    5.4072  84.605  29.150  59.519  24.140  25.08581       37.84823 
1 1 1 -16 -6  26 o 71.332  26.010  5.8752    5.8158  0.0000    0.0000  5.8752    5.8158  ?       ?       71.332  26.010  0.000000       26.01001 
1 1 1 -16 -6  27 o 59.667  23.097  3.3891    4.7377  52.746    56.922  3.0448    4.7542  147.325 68.102  58.582  23.005  88.74346       71.88253 
1 1 1 -16 -6  28 o 344.927 26.317  160.393   21.750  280.949   82.732  151.443   22.543  252.007 96.791  332.367 28.364  -80.36055      100.8618 
1 1 1 -16 -5  1  o 1037.94 38.780  1333.57   97.005  1265.13   149.094 1383.81   127.740 991.412 62.611  1048.27 50.625  -56.85278      80.51702 
1 1 1 -16 -5  2  o 184.247 20.623  41.761    9.0162  41.761    9.0162  0.0000    0.0000  184.247 20.623  ?       ?       0.000000       20.62304 
1 1 1 -16 -5  3  o 402.068 15.520  196.186   15.037  199.176   24.244  194.317   19.170  403.424 25.015  399.453 19.941  3.970795       31.99087 
1 1 1 -16 -5  4  o 836.777 31.511  860.032   63.544  866.603   90.246  853.571   89.487  832.545 45.067  826.269 45.030  6.276245       63.70858 
1 1 1 -16 -5  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -5  6  o 242.946 16.791  71.924    9.7877  58.409    14.962  82.034    12.941  216.507 29.383  258.912 20.879  -42.40463      36.04566 
1 1 1 -16 -5  7  o 625.144 21.388  476.062   32.232  460.787   46.134  490.628   45.051  611.848 31.336  632.045 29.606  -20.19696      43.11016 
1 1 1 -16 -5  8  o 459.515 21.064  257.468   23.306  249.427   30.291  269.134   36.484  450.538 27.987  466.628 32.590  -16.08932      42.95824 
1 1 1 -16 -5  9  o 371.536 24.791  169.301   22.110  169.301   22.110  0.0000    0.0000  371.536 24.791  ?       ?       0.000000       24.79136 
1 1 1 -16 -5  10 o 301.567 13.423  110.394   9.7482  109.634   13.937  111.121   13.640  299.625 19.371  301.754 18.817  -2.130035      27.00553 
1 1 1 -16 -5  11 o 330.207 16.214  132.683   12.886  107.676   17.252  164.240   19.381  295.804 24.374  366.304 22.017  -70.49988      32.84602 
1 1 1 -16 -5  12 o 408.223 28.844  206.078   28.244  0.0000    0.0000  206.078   28.244  ?       ?       408.223 28.844  0.000000       28.84375 
1 1 1 -16 -5  13 o 440.921 21.128  237.959   22.426  236.001   29.614  240.591   34.337  436.747 28.237  439.225 32.614  -2.478271      43.13908 
1 1 1 -16 -5  14 o 309.575 13.154  116.486   9.8087  124.661   15.828  111.389   12.498  318.700 20.683  301.971 17.214  16.72940       26.90966 
1 1 1 -16 -5  15 o 235.344 16.425  67.779    9.2738  75.730    16.464  64.085    11.224  245.731 28.267  227.907 20.621  17.82365       34.98932 
1 1 1 -16 -5  16 o 316.178 24.953  124.200   18.893  122.243   24.330  127.174   29.987  310.435 32.967  312.912 40.654  -2.476990      52.34081 
1 1 1 -16 -5  17 o 197.494 15.008  47.796    7.1024  95.031    15.715  35.671    7.9620  276.347 23.785  169.401 19.844  106.9460       30.97615 
1 1 1 -16 -5  18 o 182.743 15.551  41.066    6.7957  41.244    11.626  40.974    8.3754  179.693 27.687  181.619 19.402  -1.925888      33.80840 
1 1 1 -16 -5  19 o 181.440 15.348  40.537    6.6601  0.0000    0.0000  40.537    6.6601  ?       ?       181.440 15.348  0.000000       15.34809 
1 1 1 -16 -5  20 o 43.234  19.304  -1.5619   4.1064  13.470    9.0316  -5.4793   4.6105  102.386 32.519  38.641  18.336  63.74574       37.33274 
1 1 1 -16 -5  21 o 265.232 15.396  86.625    9.8159  79.091    15.556  91.608    12.653  248.745 26.302  271.213 19.453  -22.46806      32.71443 
1 1 1 -16 -5  22 o 224.613 25.027  64.628    13.341  64.628    13.341  0.0000    0.0000  224.613 25.027  ?       ?       0.000000       25.02688 
1 1 1 -16 -5  23 o 157.921 16.759  31.197    6.2920  36.102    10.988  28.804    7.6750  164.974 28.625  149.863 21.856  15.11139       36.01480 
1 1 1 -16 -5  24 o 251.530 15.132  78.479    9.1463  96.716    15.650  69.018    11.272  274.061 23.891  233.374 20.205  40.68692       31.28945 
1 1 1 -16 -5  25 o 141.419 17.000  25.301    5.6878  0.0000    0.0000  25.301    5.6878  ?       ?       141.419 17.000  0.000000       16.99955 
1 1 1 -16 -5  26 o 118.348 20.295  18.251    5.5901  24.379    12.279  16.649    6.2785  128.247 37.378  111.388 24.052  16.85867       44.44831 
1 1 1 -16 -5  27 o 53.894  22.499  1.3455    4.8777  8.3877    13.328  0.2565    5.2413  91.103  37.534  52.657  22.697  38.44672       43.86333 
1 1 1 -16 -5  28 o 137.160 43.811  31.144    16.373  31.144    16.373  0.0000    0.0000  137.160 43.811  ?       ?       0.000000       43.81059 
1 1 1 -16 -4  1  o 811.928 46.150  824.250   90.089  824.250   90.089  0.0000    0.0000  811.928 46.150  ?       ?       0.000000       46.14956 
1 1 1 -16 -4  2  o 380.284 17.789  175.799   16.287  178.549   18.155  164.455   36.870  382.953 19.703  361.639 43.075  21.31345       47.36740 
1 1 1 -16 -4  3  o 533.939 20.111  346.783   25.878  332.175   34.421  365.773   39.246  520.832 27.471  545.905 29.892  -25.07275      40.59834 
1 1 1 -16 -4  4  o 690.991 36.302  589.824   60.348  553.308   84.528  627.786   86.185  660.468 53.468  705.276 50.960  -44.80835      73.86338 
1 1 1 -16 -4  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -4  6  o 340.103 12.953  140.214   10.617  132.716   15.563  146.742   14.520  329.963 19.625  347.371 17.368  -17.40860      26.20673 
1 1 1 -16 -4  7  o 518.271 21.985  327.475   27.446  348.004   35.583  297.319   43.125  532.755 27.761  489.414 36.767  43.34106       46.07013 
1 1 1 -16 -4  8  o 268.694 21.123  88.365    13.592  88.365    13.592  0.0000    0.0000  268.694 21.123  ?       ?       0.000000       21.12280 
1 1 1 -16 -4  9  o 117.571 13.260  16.951    3.6981  22.772    6.4223  14.064    4.5233  135.373 20.274  106.124 18.316  29.24919       27.32247 
1 1 1 -16 -4  10 o 246.580 16.337  74.100    9.6707  63.159    12.910  88.087    14.598  226.232 24.003  267.827 22.792  -41.59435      33.10036 
1 1 1 -16 -4  11 o 281.553 15.790  96.495    10.690  0.0000    0.0000  96.495    10.690  ?       ?       281.553 15.790  0.000000       15.78951 
1 1 1 -16 -4  12 o 202.520 14.252  49.985    6.9239  47.701    12.218  51.066    8.4035  195.491 26.575  204.270 17.200  -8.779144      31.65553 
1 1 1 -16 -4  13 o 158.637 17.704  30.995    6.6650  35.170    11.287  28.760    8.2589  166.597 29.121  151.608 23.309  14.98862       37.30109 
1 1 1 -16 -4  14 o 319.451 15.591  124.353   11.988  136.946   16.391  109.872   17.577  334.182 20.414  298.086 24.644  36.09601       32.00107 
1 1 1 -16 -4  15 o 524.637 31.976  344.673   40.308  344.673   40.308  0.0000    0.0000  524.637 31.976  ?       ?       0.000000       31.97564 
1 1 1 -16 -4  16 o 149.956 17.096  27.783    6.0789  43.896    11.925  22.126    7.0659  186.309 27.324  132.298 22.954  54.01035       35.68626 
1 1 1 -16 -4  17 o 81.229  21.922  8.4005    4.3979  -5.2753   10.533  11.288    4.8400  66.817  30.279  93.939  21.768  -27.12218      37.29144 
1 1 1 -16 -4  18 o 284.664 25.040  101.498   17.034  0.0000    0.0000  101.498   17.034  ?       ?       284.664 25.040  0.000000       25.04040 
1 1 1 -16 -4  19 o 146.933 16.672  26.790    5.8098  29.473    10.197  25.501    7.0693  150.447 29.127  142.109 21.257  8.338165       36.05933 
1 1 1 -16 -4  20 o 119.946 16.531  17.983    4.6599  25.791    9.8797  15.749    5.2846  139.771 30.164  111.118 20.453  28.65327       36.44423 
1 1 1 -16 -4  21 f 313.422 24.541  124.347   18.422  124.347   18.422  0.0000    0.0000  313.422 24.541  ?       ?       0.000000       24.54136 
1 1 1 -16 -4  22 o 283.929 16.235  99.706    11.083  109.265   17.321  93.079    14.421  292.759 24.738  271.489 22.195  21.27005       33.23542 
1 1 1 -16 -4  23 o 45.113  19.608  -0.4301   3.9775  9.0364    8.8858  -2.8022   4.4480  88.063  32.144  42.278  19.357  45.78516       37.52286 
1 1 1 -16 -4  24 o 94.299  25.268  11.868    5.8684  0.0000    0.0000  11.868    5.8684  ?       ?       94.299  25.268  0.000000       25.26763 
1 1 1 -16 -4  25 o 146.369 17.713  27.191    6.1319  25.180    12.383  27.845    7.0580  131.246 37.318  146.992 20.441  -15.74576      42.54978 
1 1 1 -16 -4  26 o 109.735 18.132  15.522    4.6360  19.736    11.863  14.763    5.0366  116.095 37.312  106.117 20.400  9.977844       42.52496 
1 1 1 -16 -4  27 o 111.893 37.916  18.657    12.197  18.657    12.197  0.0000    0.0000  111.893 37.916  ?       ?       0.000000       37.91637 
1 1 1 -16 -4  28 o 210.910 18.654  57.044    9.4006  59.755    20.445  56.317    10.586  191.184 45.041  207.653 21.423  -16.46948      49.87616 
1 1 1 -16 -3  1  o 788.617 38.122  768.698   72.365  786.581   103.647 751.688   101.082 788.071 54.818  770.396 54.703  17.67493       77.44351 
1 1 1 -16 -3  2  o 714.569 27.110  624.024   46.683  599.062   66.300  648.568   65.743  695.260 39.664  724.388 37.722  -29.12744      54.73741 
1 1 1 -16 -3  3  o 826.119 30.450  836.463   60.627  757.680   93.251  894.149   79.794  776.272 50.024  850.106 38.983  -73.83405      63.41945 
1 1 1 -16 -3  4  f 359.733 18.409  157.426   15.935  0.0000    0.0000  157.426   15.935  ?       ?       359.733 18.409  0.000000       18.40928 
1 1 1 -16 -3  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -3  6  o 173.516 12.717  36.632    5.2901  40.449    7.0886  31.835    7.9477  181.944 16.310  160.491 21.017  21.45349       26.60314 
1 1 1 -16 -3  7  o 319.759 21.569  124.930   16.553  124.930   16.553  0.0000    0.0000  319.759 21.569  ?       ?       0.000000       21.56877 
1 1 1 -16 -3  8  o 654.954 26.409  524.907   41.672  498.880   59.217  550.442   58.654  633.487 38.907  666.629 36.585  -33.14221      53.40599 
1 1 1 -16 -3  9  o 337.682 21.286  139.325   17.265  96.712    22.247  203.866   27.378  278.243 33.811  407.117 28.026  -128.8736      43.91623 
1 1 1 -16 -3  10 o 683.869 33.514  578.188   55.164  0.0000    0.0000  578.188   55.164  ?       ?       683.869 33.514  0.000000       33.51378 
1 1 1 -16 -3  11 o 50.470  20.008  1.6572    3.6270  0.3939    6.8987  2.1399    4.2639  62.574  26.476  55.336  21.769  7.237667       34.27672 
1 1 1 -16 -3  12 o 202.879 12.667  50.061    6.1735  58.057    9.0984  43.239    8.4041  217.858 17.444  187.579 18.811  30.27962       25.65481 
1 1 1 -16 -3  13 o 455.302 17.561  252.606   19.267  271.068   31.576  241.655   24.319  468.322 28.056  443.888 22.769  24.43332       36.13263 
1 1 1 -16 -3  14 o 496.177 26.188  303.978   31.260  303.978   31.260  0.0000    0.0000  496.177 26.188  ?       ?       0.000000       26.18848 
1 1 1 -16 -3  15 o 382.644 13.651  178.066   12.590  221.984   18.717  141.771   17.015  426.089 18.237  339.630 20.852  86.45895       27.70203 
1 1 1 -16 -3  16 o 67.277  22.583  5.2474    4.3269  4.5687    7.6773  5.5633    5.2380  75.284  29.330  70.920  24.814  4.363945       38.41850 
1 1 1 -16 -3  17 o 183.975 16.864  41.688    7.4071  0.0000    0.0000  41.688    7.4071  ?       ?       183.975 16.864  0.000000       16.86403 
1 1 1 -16 -3  18 o 318.877 16.829  124.794   12.910  113.077   21.485  131.414   16.150  298.052 30.279  325.920 20.630  -27.86798      36.63890 
1 1 1 -16 -3  19 o 93.823  21.624  11.328    4.7976  13.015    8.7576  10.604    5.7347  101.083 32.012  90.699  25.259  10.38331       40.77716 
1 1 1 -16 -3  20 o 265.927 21.990  88.574    13.992  88.574    13.992  0.0000    0.0000  265.927 21.990  ?       ?       0.000000       21.98983 
1 1 1 -16 -3  21 o 48.167  20.159  0.6453    3.9310  -3.1008   8.2049  1.7614    4.4785  60.189  27.049  54.410  22.005  5.778633       34.86951 
1 1 1 -16 -3  22 f 314.169 16.065  122.003   12.144  127.717   18.004  117.232   16.450  317.186 23.683  304.533 22.534  12.65274       32.69044 
1 1 1 -16 -3  23 o 256.600 19.494  82.777    11.986  0.0000    0.0000  82.777    11.986  ?       ?       256.600 19.494  0.000000       19.49427 
1 1 1 -16 -3  24 o 128.199 15.822  20.664    4.7931  24.121    11.393  19.920    5.2834  130.299 35.334  125.115 18.010  5.183678       39.65917 
1 1 1 -16 -3  25 o 232.685 13.509  67.037    7.5559  82.395    14.650  61.471    8.8195  251.217 24.465  221.357 16.625  29.86023       29.57887 
1 1 1 -16 -3  26 o 66.287  25.989  4.0836    6.0590  4.8183    11.167  3.7770    7.2130  81.368  34.011  68.921  27.908  12.44656       43.99501 
1 1 1 -16 -3  27 o 274.748 19.523  96.825    12.866  110.487   18.681  84.498    17.745  285.690 27.420  246.594 30.453  39.09618       40.97887 
1 1 1 -16 -2  1  o 683.988 26.666  571.428   43.949  595.612   62.352  547.549   61.956  694.477 37.326  665.205 38.746  29.27234       53.80045 
1 1 1 -16 -2  2  o 765.796 32.803  720.329   60.505  733.607   77.806  700.013   96.239  768.586 42.092  744.098 53.938  24.48779       68.41859 
1 1 1 -16 -2  3  o 451.262 49.247  257.300   52.782  0.0000    0.0000  257.300   52.782  ?       ?       451.262 49.247  0.000000       49.24670 
1 1 1 -16 -2  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -2  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -2  6  o 212.275 24.080  55.576    12.123  55.576    12.123  0.0000    0.0000  212.275 24.080  ?       ?       0.000000       24.07964 
1 1 1 -16 -2  7  o 749.349 28.931  688.136   52.241  716.561   74.185  660.174   73.579  759.229 40.621  727.909 42.049  31.32019       58.46468 
1 1 1 -16 -2  8  o 338.410 15.336  139.082   12.497  114.811   16.647  170.429   18.918  306.232 22.677  373.746 21.051  -67.51361      30.94238 
1 1 1 -16 -2  9  o 408.364 20.873  203.413   20.510  0.0000    0.0000  203.413   20.510  ?       ?       408.364 20.873  0.000000       20.87280 
1 1 1 -16 -2  10 o 343.842 19.013  144.147   15.722  120.578   35.679  149.826   17.514  305.264 50.152  350.231 20.807  -44.96683      54.29728 
1 1 1 -16 -2  11 o 660.724 27.863  536.507   44.346  540.875   71.523  533.779   56.522  653.814 45.598  655.241 35.867  -1.426819      58.01374 
1 1 1 -16 -2  12 o 154.234 14.114  29.086    5.1973  29.369    7.1544  28.771    7.5627  154.071 19.683  152.182 21.155  1.888428       28.89590 
1 1 1 -16 -2  13 o 525.829 26.747  340.873   33.843  340.873   33.843  0.0000    0.0000  525.829 26.747  ?       ?       0.000000       26.74703 
1 1 1 -16 -2  14 o 398.989 16.863  194.139   16.206  198.766   19.429  183.557   29.383  402.885 20.038  382.868 32.083  20.01697       37.82621 
1 1 1 -16 -2  15 o 455.168 19.624  253.822   21.514  251.404   31.006  256.067   29.877  449.243 28.738  454.048 27.383  -4.805664      39.69559 
1 1 1 -16 -2  16 o 426.814 27.282  227.021   27.966  0.0000    0.0000  227.021   27.966  ?       ?       426.814 27.282  0.000000       27.28250 
1 1 1 -16 -2  17 o 266.729 13.922  86.840    8.9339  95.160    16.910  83.619    10.522  275.710 25.701  261.065 16.784  14.64447       30.69553 
1 1 1 -16 -2  18 o 93.814  19.949  11.233    4.3792  17.403    9.6018  9.6128    4.9207  115.311 32.885  86.557  23.113  28.75488       40.19534 
1 1 1 -16 -2  19 o 292.564 31.546  110.384   21.930  110.384   21.930  0.0000    0.0000  292.564 31.546  ?       ?       0.000000       31.54591 
1 1 1 -16 -2  20 o 96.021  26.805  12.010    6.4500  8.6676    8.3899  16.842    10.086  87.285  31.320  112.856 34.126  -25.57104      46.31999 
1 1 1 -16 -2  21 o 142.021 14.218  24.950    4.8094  20.648    9.2197  26.558    5.6371  124.117 30.891  146.044 16.264  -21.92706      34.91100 
1 1 1 -16 -2  22 o 210.094 15.290  54.612    7.7021  0.0000    0.0000  54.612    7.7021  ?       ?       210.094 15.290  0.000000       15.28967 
1 1 1 -16 -2  23 o 223.691 15.044  62.003    8.0774  73.679    13.329  55.226    10.155  239.786 23.318  208.794 20.405  30.99269       30.98532 
1 1 1 -16 -2  24 o 221.671 15.738  61.258    8.3678  62.600    14.179  60.540    10.365  217.223 27.664  218.331 19.882  -1.107697      34.06784 
1 1 1 -16 -2  25 o 74.300  25.358  6.8709    5.4568  14.478    11.708  4.7599    6.1675  103.493 37.015  68.867  26.433  34.62522       45.48474 
1 1 1 -16 -2  26 o 109.020 27.657  16.469    7.2894  24.482    11.716  11.408    9.3108  128.453 36.224  92.763  33.027  35.68921       49.01978 
1 1 1 -16 -2  27 o 143.246 18.132  26.359    6.1303  30.305    12.466  25.101    7.0405  142.251 36.211  137.912 21.875  4.338821       42.30523 
1 1 1 -16 -1  1  o 483.943 18.088  284.421   21.096  277.179   32.618  289.629   27.660  475.602 28.539  487.341 23.579  -11.73969      37.01927 
1 1 1 -16 -1  2  o 336.689 17.688  137.829   14.327  0.0000    0.0000  137.829   14.327  ?       ?       336.689 17.688  0.000000       17.68767 
1 1 1 -16 -1  3  o 234.887 12.111  66.918    6.8447  49.720    12.374  74.501    8.2161  200.295 26.218  247.705 13.793  -47.40993      29.62531 
1 1 1 -16 -1  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 -1  5  o 998.023 48.403  1247.88   116.278 1247.88   116.278 0.0000    0.0000  998.023 48.403  ?       ?       0.000000       48.40307 
1 1 1 -16 -1  6  f 392.986 16.707  187.577   15.815  175.777   19.331  211.463   27.501  379.682 21.172  415.181 27.594  -35.49857      34.78040 
1 1 1 -16 -1  7  o 282.006 14.327  96.568    9.7225  85.515    14.115  106.547   13.412  264.165 22.341  295.640 18.889  -31.47540      29.25626 
1 1 1 -16 -1  8  o 390.736 23.048  186.607   21.645  189.482   39.637  185.386   25.838  387.917 43.047  388.377 27.739  -0.4604187     51.21026 
1 1 1 -16 -1  9  o 561.522 32.648  389.240   44.068  0.0000    0.0000  389.240   44.068  ?       ?       561.522 32.648  0.000000       32.64796 
1 1 1 -16 -1  10 f 298.216 17.950  108.413   12.864  113.035   19.052  104.541   17.438  302.866 26.318  291.471 25.023  11.39462       36.31507 
1 1 1 -16 -1  11 o 384.674 15.430  179.816   14.300  184.451   19.257  174.115   21.353  388.610 20.599  376.843 23.589  11.76691       31.31671 
1 1 1 -16 -1  12 o 494.780 30.282  303.029   35.999  303.029   35.999  0.0000    0.0000  494.780 30.282  ?       ?       0.000000       30.28160 
1 1 1 -16 -1  13 o 531.731 15.495  343.800   19.870  349.015   24.630  334.081   33.624  534.743 19.109  520.376 26.855  14.36670       32.95994 
1 1 1 -16 -1  14 o 500.743 19.841  306.813   23.939  317.633   37.971  299.675   30.840  504.502 31.330  492.490 26.031  12.01239       40.73269 
1 1 1 -16 -1  15 o 529.688 58.810  382.410   73.940  0.0000    0.0000  382.410   73.940  ?       ?       529.688 58.810  0.000000       58.81001 
1 1 1 -16 -1  16 o 218.719 14.999  58.525    7.8723  51.197    11.777  64.445    10.585  202.150 24.639  228.588 19.362  -26.43755      31.33633 
1 1 1 -16 -1  17 o 354.490 14.128  153.303   12.067  159.082   18.315  148.871   16.040  358.772 21.240  347.781 19.178  10.99069       28.61744 
1 1 1 -16 -1  18 o 106.145 21.583  14.409    5.3423  19.356    9.7198  12.268    6.3948  121.156 32.543  97.394  26.498  23.76195       41.96636 
1 1 1 -16 -1  19 f 104.120 29.140  14.173    7.6121  19.204    9.7231  6.2075    12.235  120.241 32.657  90.602  36.468  29.63944       48.95273 
1 1 1 -16 -1  20 o 290.100 18.277  104.273   12.735  126.981   20.321  89.585    16.343  315.688 26.920  265.397 25.833  50.29034       37.30980 
1 1 1 -16 -1  21 o 57.234  22.757  2.3515    4.7053  10.516    11.440  0.6890    5.1622  97.002  36.279  54.453  22.964  42.54925       42.93617 
1 1 1 -16 -1  22 o 300.883 19.225  113.258   13.892  118.729   40.616  112.533   14.784  265.544 64.092  299.145 20.596  -33.60126      67.31960 
1 1 1 -16 -1  23 o 263.534 16.173  86.366    10.240  72.418    30.089  88.193    10.890  207.245 57.910  265.884 17.055  -58.63910      60.36884 
1 1 1 -16 -1  24 o 51.775  21.781  0.8334    4.6253  -6.5573   10.835  2.4805    5.1148  63.920  29.605  58.697  23.595  5.223724       37.85764 
1 1 1 -16 -1  25 o 192.560 28.495  50.120    12.848  50.120    12.848  0.0000    0.0000  192.560 28.495  ?       ?       0.000000       28.49519 
1 1 1 -16 -1  26 o 63.234  23.899  4.1798    4.9930  5.8170    11.211  3.7747    5.5766  82.938  34.322  63.718  24.947  19.21986       42.43047 
1 1 1 -16 -1  27 o 109.899 22.621  16.178    5.8016  34.238    13.389  12.003    6.4373  150.926 37.028  93.244  27.031  57.68274       45.84497 
1 1 1 -16 0   1  o 380.675 29.081  178.006   26.524  0.0000    0.0000  178.006   26.524  ?       ?       380.675 29.081  0.000000       29.08096 
1 1 1 -16 0   2  o 168.389 11.608  34.455    4.6900  31.569    6.2987  38.046    7.0262  160.573 16.482  176.404 16.697  -15.83139      23.46112 
1 1 1 -16 0   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 0   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 0   5  o 173.305 15.847  36.694    6.5572  36.694    6.5572  0.0000    0.0000  173.305 15.847  ?       ?       0.000000       15.84733 
1 1 1 -16 0   6  o 200.545 13.446  48.903    6.4724  46.866    10.691  50.081    8.1318  194.882 23.177  202.554 16.779  -7.672150      28.61354 
1 1 1 -16 0   7  o 477.748 30.353  280.765   34.828  252.710   42.855  335.340   59.771  450.082 39.850  515.116 48.638  -65.03375      62.87885 
1 1 1 -16 0   8  o 216.017 17.506  56.993    9.0517  0.0000    0.0000  56.993    9.0517  ?       ?       216.017 17.506  0.000000       17.50629 
1 1 1 -16 0   9  o 357.442 23.317  156.417   20.011  155.563   24.588  158.093   34.439  355.129 28.929  354.292 41.021  0.8373108      50.19567 
1 1 1 -16 0   10 o 154.678 12.782  29.170    4.7307  26.277    6.6390  32.154    6.7427  145.755 19.344  161.783 17.544  -16.02876      26.11450 
1 1 1 -16 0   11 o 180.544 17.951  40.008    7.7209  40.008    7.7209  0.0000    0.0000  180.544 17.951  ?       ?       0.000000       17.95106 
1 1 1 -16 0   12 o 508.353 15.264  314.021   18.712  297.203   23.034  346.654   32.087  493.542 19.369  531.205 25.091  -37.66354      31.69708 
1 1 1 -16 0   13 o 483.268 20.120  285.605   23.423  294.926   34.072  277.251   32.253  487.725 29.068  473.134 28.367  14.59128       40.61528 
1 1 1 -16 0   14 o 358.772 26.605  159.703   22.880  0.0000    0.0000  159.703   22.880  ?       ?       358.772 26.605  0.000000       26.60467 
1 1 1 -16 0   15 o 731.587 38.995  683.183   68.625  672.392   97.893  693.610   96.230  702.974 58.202  716.938 56.042  -13.96381      80.79685 
1 1 1 -16 0   16 o 221.283 17.401  60.200    9.2213  60.633    14.606  59.913    11.890  218.906 28.300  219.346 22.785  -0.4407959     36.33226 
1 1 1 -16 0   17 o 54.940  22.101  1.8049    4.4911  2.6134    7.8042  1.4046    5.4915  70.569  28.859  58.346  24.071  12.22258       37.58013 
1 1 1 -16 0   18 o 339.560 21.543  143.278   17.569  143.278   17.569  0.0000    0.0000  339.560 21.543  ?       ?       0.000000       21.54295 
1 1 1 -16 0   19 o 62.672  22.682  4.1438    4.4113  0.9584    8.8696  5.1907    5.0848  70.363  29.907  68.632  24.410  1.731522       38.60389 
1 1 1 -16 0   20 o 179.764 14.498  39.829    6.2385  56.269    11.720  33.329    7.3693  210.732 23.432  163.068 19.079  47.66403       30.21704 
1 1 1 -16 0   21 o 93.630  21.680  11.394    4.8040  0.0000    0.0000  11.394    4.8040  ?       ?       93.630  21.680  0.000000       21.68014 
1 1 1 -16 0   22 o 56.971  22.428  2.5642    4.5287  8.4746    10.312  1.1520    5.0408  89.357  34.210  54.918  22.895  34.43889       41.16417 
1 1 1 -16 0   23 o 69.166  24.879  5.4318    5.2973  -29.3929  25.485  7.0043    5.4156  83.529  40.518  75.162  25.265  8.366409       47.74985 
1 1 1 -16 0   24 o 412.211 30.406  228.469   30.047  228.469   30.047  0.0000    0.0000  412.211 30.406  ?       ?       0.000000       30.40624 
1 1 1 -16 0   25 o 161.883 15.719  32.949    6.0660  32.642    12.205  33.049    6.9905  150.734 34.312  161.014 18.308  -10.27960      38.89052 
1 1 1 -16 0   26 o 124.313 19.514  20.081    5.6639  19.046    11.574  20.407    6.4947  113.499 36.888  123.953 22.533  -10.45435      43.22541 
1 1 1 -16 1   1  o 110.773 15.063  15.130    3.9241  13.626    6.7126  15.911    4.8366  103.775 26.654  113.118 18.337  -9.343208      32.35310 
1 1 1 -16 1   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 1   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 1   4  o 937.806 68.398  1139.93   153.795 1139.93   153.795 0.0000    0.0000  937.806 68.398  ?       ?       0.000000       68.39812 
1 1 1 -16 1   5  f 348.454 17.396  147.609   14.588  144.922   23.612  149.267   18.552  343.171 28.764  349.663 22.090  -6.492432      36.26724 
1 1 1 -16 1   6  o 81.672  23.088  8.3323    4.7538  6.9362    5.7668  11.293    8.3976  77.771  26.071  97.279  31.405  -19.50809      40.81593 
1 1 1 -16 1   7  o 475.328 26.783  276.832   30.610  0.0000    0.0000  276.832   30.610  ?       ?       475.328 26.783  0.000000       26.78271 
1 1 1 -16 1   8  o 761.238 32.547  713.804   59.677  740.292   76.829  673.513   94.753  770.505 41.454  726.498 54.419  44.00677       68.40945 
1 1 1 -16 1   9  f 365.875 16.160  162.699   14.239  165.106   20.457  160.438   19.831  367.262 23.190  362.097 22.801  5.164764       32.52192 
1 1 1 -16 1   10 o 396.329 21.460  191.953   20.457  191.953   20.457  0.0000    0.0000  396.329 21.460  ?       ?       0.000000       21.46045 
1 1 1 -16 1   11 o 364.159 16.730  161.438   14.669  217.604   21.744  114.522   19.873  421.838 21.421  304.253 27.347  117.5853       34.73747 
1 1 1 -16 1   12 o 325.063 12.653  128.272   9.9110  170.551   15.042  95.833    13.175  374.168 16.693  279.700 19.636  94.46881       25.77319 
1 1 1 -16 1   13 o 263.816 16.790  85.048    10.639  0.0000    0.0000  85.048    10.639  ?       ?       263.816 16.790  0.000000       16.79032 
1 1 1 -16 1   14 o 398.666 17.748  194.248   17.039  171.579   30.933  204.123   20.416  367.962 35.251  407.762 20.808  -39.79996      40.93449 
1 1 1 -16 1   15 o 143.817 14.734  25.429    5.0434  40.176    8.8987  18.450    6.1215  179.811 20.887  120.792 21.793  59.01814       30.18610 
1 1 1 -16 1   16 o 359.960 21.360  160.035   18.479  153.443   27.252  165.645   25.142  347.117 32.913  362.862 28.939  -15.74521      43.82640 
1 1 1 -16 1   17 o 209.454 22.803  54.931    11.345  54.931    11.345  0.0000    0.0000  209.454 22.803  ?       ?       0.000000       22.80305 
1 1 1 -16 1   18 f 146.060 15.984  26.429    5.5444  26.516    8.8809  26.373    7.0974  143.246 26.661  144.612 20.937  -1.365906      33.89959 
1 1 1 -16 1   19 o 246.740 14.617  74.758    8.6680  78.007    13.640  72.557    11.227  249.048 22.942  241.510 19.418  7.538696       30.05701 
1 1 1 -16 1   20 o 90.636  26.845  10.648    6.2904  0.0000    0.0000  10.648    6.2904  ?       ?       90.636  26.845  0.000000       26.84487 
1 1 1 -16 1   21 o 70.151  23.341  5.9721    4.6236  9.7630    9.4906  4.7924    5.2944  91.446  33.244  67.374  24.776  24.07219       41.46133 
1 1 1 -16 1   22 o 284.788 14.508  100.147   9.9421  91.756    14.645  107.320   13.540  268.167 22.838  292.362 19.292  -24.19406      29.89507 
1 1 1 -16 1   23 o 66.380  30.223  -4.2893   10.647  -4.2893   10.647  0.0000    0.0000  66.380  30.223  ?       ?       0.000000       30.22267 
1 1 1 -16 1   24 o 116.856 19.990  17.700    5.4370  15.891    10.812  18.312    6.2902  106.815 35.696  117.720 22.957  -10.90479      42.44103 
1 1 1 -16 1   25 o 352.000 16.902  155.823   14.321  153.324   20.600  158.161   19.925  340.954 25.204  347.815 23.873  -6.860291      34.71501 
1 1 1 -16 1   26 o 79.035  27.889  7.8718    6.6265  0.0000    0.0000  7.8718    6.6265  ?       ?       79.035  27.889  0.000000       27.88922 
1 1 1 -16 2   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 2   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 2   3  o 239.420 15.312  69.711    8.8042  69.711    8.8042  0.0000    0.0000  239.420 15.312  ?       ?       0.000000       15.31196 
1 1 1 -16 2   4  o 51.318  19.677  2.1417    3.4153  1.4489    5.0454  2.7276    4.6400  56.944  23.236  59.129  22.866  -2.185310      32.60011 
1 1 1 -16 2   5  o 287.233 12.283  100.005   8.4979  77.679    11.867  123.501   12.174  252.172 19.648  318.849 15.865  -66.67714      25.25343 
1 1 1 -16 2   6  o 600.784 34.088  445.226   49.239  0.0000    0.0000  445.226   49.239  ?       ?       600.784 34.088  0.000000       34.08755 
1 1 1 -16 2   7  o 77.529  21.411  7.5340    4.1397  2.0787    6.2228  11.865    5.5445  63.909  25.906  96.777  23.879  -32.86832      35.23250 
1 1 1 -16 2   8  o 624.229 23.048  475.531   34.675  490.845   53.383  464.354   45.605  629.687 35.256  614.206 30.854  15.48065       46.85046 
1 1 1 -16 2   9  o 397.448 17.078  192.120   16.348  183.003   20.213  209.368   27.800  386.984 21.722  412.377 28.091  -25.39362      35.51040 
1 1 1 -16 2   10 o 118.707 21.972  17.721    6.0650  18.351    7.1096  16.035    11.624  120.280 25.287  114.767 36.939  5.513184       44.76509 
1 1 1 -16 2   11 o 705.203 21.932  607.884   37.295  613.833   45.689  596.004   64.563  706.471 26.837  689.110 38.966  17.36188       47.31356 
1 1 1 -16 2   12 o 416.348 21.850  212.561   21.886  193.643   44.986  218.426   25.050  385.223 49.514  421.150 24.746  -35.92700      55.35360 
1 1 1 -16 2   13 o 174.699 18.893  37.671    7.8417  0.0000    0.0000  37.671    7.8417  ?       ?       174.699 18.893  0.000000       18.89289 
1 1 1 -16 2   14 o 658.915 26.441  537.820   41.976  541.452   59.955  534.329   58.788  652.161 38.247  648.300 37.724  3.861572       53.72062 
1 1 1 -16 2   15 o 189.051 12.930  43.631    5.8661  40.621    9.6089  45.420    7.4065  180.292 22.569  192.325 16.099  -12.03290      27.72235 
1 1 1 -16 2   16 o 143.568 29.507  26.742    9.8852  26.742    9.8852  0.0000    0.0000  143.568 29.507  ?       ?       0.000000       29.50675 
1 1 1 -16 2   17 o 378.612 16.552  175.903   15.093  201.768   22.771  155.635   20.157  402.259 23.550  353.013 23.790  49.24585       33.47544 
1 1 1 -16 2   18 o 190.020 12.968  44.227    5.9135  37.894    9.6601  48.022    7.4785  172.803 23.786  197.363 15.828  -24.55997      28.57053 
1 1 1 -16 2   19 o 344.637 22.085  148.679   18.279  0.0000    0.0000  148.679   18.279  ?       ?       344.637 22.085  0.000000       22.08510 
1 1 1 -16 2   20 o 186.213 17.665  43.226    7.8465  29.338    12.168  53.113    10.266  146.489 34.904  205.307 21.008  -58.81844      40.73851 
1 1 1 -16 2   21 o 157.145 17.940  31.025    6.6843  28.838    10.655  32.443    8.5833  146.046 31.169  158.806 23.061  -12.75943      38.77314 
1 1 1 -16 2   22 o 185.611 29.732  46.164    12.874  46.164    12.874  0.0000    0.0000  185.611 29.732  ?       ?       0.000000       29.73198 
1 1 1 -16 2   23 o 281.531 16.209  98.851    10.970  72.847    15.792  123.101   15.251  233.723 28.582  311.430 20.396  -77.70764      35.11282 
1 1 1 -16 2   24 o 281.810 15.189  98.964    10.296  92.993    15.174  104.058   14.015  267.204 23.771  285.404 20.477  -18.19937      31.37410 
1 1 1 -16 2   25 o 65.360  25.457  4.0791    5.7824  0.0000    0.0000  4.0791    5.7824  ?       ?       65.360  25.457  0.000000       25.45697 
1 1 1 -16 3   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -16 3   2  o 536.654 26.388  351.961   34.083  351.961   34.083  0.0000    0.0000  536.654 26.388  ?       ?       0.000000       26.38755 
1 1 1 -16 3   3  o 713.828 26.011  622.038   44.751  621.991   59.076  622.102   68.551  710.790 34.529  708.392 40.249  2.398071       53.03048 
1 1 1 -16 3   4  o 279.069 13.131  94.464    8.8221  69.062    11.368  132.930   13.989  237.643 19.999  330.606 17.590  -92.96230      26.63378 
1 1 1 -16 3   5  o 351.809 21.895  151.108   18.504  0.0000    0.0000  151.108   18.504  ?       ?       351.809 21.895  0.000000       21.89461 
1 1 1 -16 3   6  o 364.024 15.787  160.920   13.841  152.438   19.752  169.104   19.402  353.024 23.306  372.216 21.685  -19.19168      31.83356 
1 1 1 -16 3   7  o 487.810 17.281  289.113   20.319  296.523   28.891  281.860   28.583  492.469 24.376  480.014 24.748  12.45511       34.73704 
1 1 1 -16 3   8  o 260.042 11.695  82.003    7.3233  88.963    10.682  75.831    10.059  270.292 16.448  249.418 16.803  20.87383       23.51375 
1 1 1 -16 3   9  o 165.723 19.931  33.893    7.8142  33.893    7.8142  0.0000    0.0000  165.723 19.931  ?       ?       0.000000       19.93050 
1 1 1 -16 3   10 o 544.190 19.981  361.242   26.206  437.173   40.567  306.860   34.331  595.693 28.288  498.724 28.633  96.97003       40.25047 
1 1 1 -16 3   11 o 655.995 22.703  527.034   35.902  522.593   50.860  531.445   50.685  648.308 32.599  654.020 32.200  -5.711365      45.82068 
1 1 1 -16 3   12 o 101.594 29.422  13.061    7.6297  0.0000    0.0000  13.061    7.6297  ?       ?       101.594 29.422  0.000000       29.42166 
1 1 1 -16 3   13 o 95.036  22.403  11.520    5.0557  3.5345    7.2647  19.019    7.0402  71.340  28.305  122.192 24.715  -50.85196      37.57693 
1 1 1 -16 3   14 o 269.965 13.983  88.856    9.0822  68.732    13.882  103.916   12.009  234.681 24.880  291.308 17.152  -56.62628      30.21879 
1 1 1 -16 3   15 o 196.879 19.633  48.014    9.2075  48.014    9.2075  0.0000    0.0000  196.879 19.633  ?       ?       0.000000       19.63278 
1 1 1 -16 3   16 o 180.920 13.131  40.056    5.6965  43.119    9.4252  38.293    7.1503  185.740 21.410  176.049 17.036  9.690414       27.36067 
1 1 1 -16 3   17 o 230.079 14.146  64.863    7.8197  63.019    12.672  65.996    9.9372  223.767 23.823  231.055 17.955  -7.288254      29.83200 
1 1 1 -16 3   18 o 147.285 19.513  27.249    6.7678  0.0000    0.0000  27.249    6.7678  ?       ?       147.285 19.513  0.000000       19.51275 
1 1 1 -16 3   19 f 136.638 15.004  23.164    4.8682  26.885    8.3837  21.271    5.9796  144.218 24.983  129.587 19.735  14.63104       31.83793 
1 1 1 -16 3   20 o 79.985  21.808  8.2898    4.3260  12.511    7.5835  6.2533    5.2671  97.553  29.611  72.601  24.910  24.95278       38.69479 
1 1 1 -16 3   21 o 240.678 22.506  73.826    12.926  73.826    12.926  0.0000    0.0000  240.678 22.506  ?       ?       0.000000       22.50617 
1 1 1 -16 3   22 o 64.415  23.781  4.4205    4.8854  10.918    8.1730  0.8079    6.0940  91.814  31.038  58.361  24.797  33.45241       39.72706 
1 1 1 -16 3   23 o 291.702 15.703  106.008   11.018  96.675    16.963  112.821   14.492  271.137 26.241  297.921 20.269  -26.78473      33.15752 
1 1 1 -16 3   24 o 348.314 20.225  154.940   16.935  0.0000    0.0000  154.940   16.935  ?       ?       348.314 20.225  0.000000       20.22544 
1 1 1 -16 3   25 o 46.826  21.052  -1.7959   4.9751  5.3530    8.0288  -6.2518   6.3387  74.932  29.748  45.994  21.729  28.93714       36.83897 
1 1 1 -16 4   1  o 493.052 36.475  300.610   43.110  300.610   43.110  0.0000    0.0000  493.052 36.475  ?       ?       0.000000       36.47488 
1 1 1 -16 4   2  o 424.041 19.685  218.753   20.097  200.636   32.414  230.065   25.614  403.021 33.620  433.970 24.548  -30.94873      41.62833 
1 1 1 -16 4   3  o 391.708 17.922  186.498   16.904  134.457   27.089  219.684   21.632  329.064 34.616  424.649 21.167  -95.58527      40.57475 
1 1 1 -16 4   4  o 287.203 23.532  101.088   16.174  0.0000    0.0000  101.088   16.174  ?       ?       287.203 23.532  0.000000       23.53240 
1 1 1 -16 4   5  o 256.512 12.349  79.808    7.6253  80.796    11.686  79.075    10.063  257.274 18.947  254.856 16.443  2.417877       25.08668 
1 1 1 -16 4   6  o 227.530 11.244  62.781    6.1571  55.355    8.6060  70.568    8.8127  212.960 16.877  240.826 15.236  -27.86522      22.73638 
1 1 1 -16 4   7  o 162.415 11.613  32.083    4.5236  30.524    6.3202  33.721    6.4773  157.721 16.859  165.932 16.383  -8.210587      23.50798 
1 1 1 -16 4   8  o 302.875 17.619  111.791   12.828  111.791   12.828  0.0000    0.0000  302.875 17.619  ?       ?       0.000000       17.61936 
1 1 1 -16 4   9  o 62.384  21.040  4.4273    3.7556  3.3417    6.9964  4.8668    4.4513  70.176  27.799  66.302  22.894  3.874481       36.01239 
1 1 1 -16 4   10 o 256.972 12.620  80.219    7.8052  81.299    11.020  79.131    11.057  257.900 17.808  254.366 18.124  3.533600       25.40836 
1 1 1 -16 4   11 o 493.566 37.927  307.558   44.847  0.0000    0.0000  307.558   44.847  ?       ?       493.566 37.927  0.000000       37.92657 
1 1 1 -16 4   12 o 468.968 19.818  269.255   22.388  277.995   27.374  251.598   38.907  475.014 23.947  445.924 36.458  29.09000       43.61924 
1 1 1 -16 4   13 o 83.276  25.770  8.5659    5.7088  3.8426    7.7447  14.186    8.4479  73.708  29.232  105.582 31.068  -31.87430      42.65784 
1 1 1 -16 4   14 o 93.550  30.130  10.752    7.7327  10.752    7.7327  0.0000    0.0000  93.550  30.130  ?       ?       0.000000       30.13014 
1 1 1 -16 4   15 o 295.537 19.132  107.669   13.577  106.194   19.485  109.061   18.929  290.029 28.182  294.504 26.921  -4.475372      38.97403 
1 1 1 -16 4   16 o 158.881 17.077  31.287    6.4475  34.916    9.3313  27.971    8.9189  165.982 23.981  147.621 25.974  18.36075       35.35108 
1 1 1 -16 4   17 f 264.552 27.764  89.211    17.469  0.0000    0.0000  89.211    17.469  ?       ?       264.552 27.764  0.000000       27.76444 
1 1 1 -16 4   18 o 145.609 19.208  26.648    6.5876  23.338    10.649  28.700    8.3847  131.686 33.438  149.636 24.023  -17.94968      41.17264 
1 1 1 -16 4   19 o 366.503 20.658  167.968   18.205  179.745   38.787  164.640   20.617  356.113 46.202  360.813 23.801  -4.699646      51.97226 
1 1 1 -16 4   20 o 92.295  26.296  11.221    6.1424  17.976    8.4513  3.6573    8.9428  115.376 30.048  75.288  30.852  40.08750       43.06705 
1 1 1 -16 4   21 o 130.827 25.430  22.637    7.7427  25.469    10.741  19.573    11.172  135.455 33.124  118.289 35.947  17.16628       48.88136 
1 1 1 -16 4   22 o 112.099 22.900  16.560    5.9878  15.988    9.8544  16.895    7.5392  107.534 33.945  111.420 28.050  -3.885445      44.03531 
1 1 1 -16 4   23 o 80.251  28.863  7.8174    7.1296  0.0000    0.0000  7.8174    7.1296  ?       ?       80.251  28.863  0.000000       28.86261 
1 1 1 -16 4   24 o 196.809 18.881  49.407    8.8613  46.700    13.846  51.284    11.532  182.160 32.685  196.863 24.815  -14.70264      41.03770 
1 1 1 -16 5   1  o 440.147 18.777  235.495   19.907  237.069   28.025  233.892   28.283  440.109 26.499  437.039 26.937  3.069550       37.78584 
1 1 1 -16 5   2  o 486.639 18.249  287.709   21.402  257.390   30.127  318.595   30.408  458.382 27.348  510.793 24.731  -52.41061      36.87257 
1 1 1 -16 5   3  o 165.112 22.023  33.730    8.5602  0.0000    0.0000  33.730    8.5602  ?       ?       165.112 22.023  0.000000       22.02326 
1 1 1 -16 5   4  o 227.880 13.031  63.062    7.1391  60.633    12.119  64.353    8.8348  222.017 22.939  229.861 16.021  -7.843719      27.97997 
1 1 1 -16 5   5  o 199.531 11.315  48.318    5.4284  49.151    7.6270  47.463    7.7278  200.736 15.867  197.167 16.382  3.568680       22.80659 
1 1 1 -16 5   6  o 56.042  20.477  3.0835    3.6073  1.1648    4.9337  5.2874    5.2876  55.530  22.853  70.461  24.908  -14.93026      33.80395 
1 1 1 -16 5   7  o 533.679 26.501  349.380   34.038  349.380   34.038  0.0000    0.0000  533.679 26.501  ?       ?       0.000000       26.50114 
1 1 1 -16 5   8  o 357.435 17.083  155.547   14.698  212.348   21.495  105.656   20.145  416.810 21.432  291.847 28.973  124.9632       36.03834 
1 1 1 -16 5   9  o 514.586 19.380  322.997   24.033  353.380   31.796  282.501   36.708  536.597 24.609  476.861 32.071  59.73569       40.42509 
1 1 1 -16 5   10 o 180.984 27.189  41.172    11.513  0.0000    0.0000  41.172    11.513  ?       ?       180.984 27.189  0.000000       27.18869 
1 1 1 -16 5   11 o 302.419 18.796  112.010   13.655  109.966   19.617  113.932   19.019  297.167 27.662  302.969 26.262  -5.802917      38.14238 
1 1 1 -16 5   12 o 295.965 15.328  106.867   10.915  103.354   15.497  110.326   15.376  289.324 22.360  299.244 21.425  -9.919952      30.96738 
1 1 1 -16 5   13 o 159.098 27.693  32.289    10.251  32.289    10.251  0.0000    0.0000  159.098 27.693  ?       ?       0.000000       27.69316 
1 1 1 -16 5   14 o 331.056 17.826  134.546   14.195  132.353   18.452  137.726   22.216  326.308 23.582  330.942 28.070  -4.634064      36.66126 
1 1 1 -16 5   15 o 151.919 19.070  28.795    6.8407  21.307    10.399  34.506    9.0821  126.962 33.462  165.271 23.417  -38.30906      40.84192 
1 1 1 -16 5   16 o 309.353 22.201  119.331   16.471  0.0000    0.0000  119.331   16.471  ?       ?       309.353 22.201  0.000000       22.20111 
1 1 1 -16 5   17 o 255.795 12.875  80.019    7.9255  78.589    11.206  81.450    11.211  251.745 18.568  256.432 18.227  -4.687012      26.01954 
1 1 1 -16 5   18 o 172.354 17.306  36.983    7.1039  36.103    12.024  37.455    8.8050  164.890 31.350  172.011 21.684  -7.120621      38.11831 
1 1 1 -16 5   19 o 484.468 20.915  294.146   24.404  295.965   35.197  292.461   33.868  475.914 30.799  474.310 29.726  1.604004       42.80407 
1 1 1 -16 5   20 o 97.295  29.783  12.583    7.6506  12.583    7.6506  0.0000    0.0000  97.295  29.783  ?       ?       0.000000       29.78311 
1 1 1 -16 5   21 o 73.474  23.356  6.8590    4.6579  5.0341    7.7926  7.8735    5.8100  74.622  29.407  78.974  26.161  -4.351860      39.35961 
1 1 1 -16 5   22 o 97.385  24.309  12.696    5.6971  -3.7570   12.130  17.353    6.4532  71.484  32.433  114.160 24.168  -42.67643      40.44770 
1 1 1 -16 5   23 o 208.883 16.618  54.879    8.3114  56.672    17.769  54.377    9.4036  196.163 38.894  206.623 19.066  -10.46002      43.31597 
1 1 1 -16 6   1  o 327.207 14.701  129.927   11.583  119.286   16.145  141.217   16.629  312.519 21.530  340.359 20.329  -27.84015      29.61099 
1 1 1 -16 6   2  o 217.789 13.208  57.623    6.9119  66.951    11.918  52.896    8.4844  233.712 21.358  208.170 17.031  25.54250       27.31707 
1 1 1 -16 6   3  o 410.583 21.301  205.548   21.042  0.0000    0.0000  205.548   21.042  ?       ?       410.583 21.301  0.000000       21.30086 
1 1 1 -16 6   4  o 332.827 13.143  134.322   10.540  128.061   14.829  140.715   14.984  324.155 19.033  339.958 18.325  -15.80350      26.42042 
1 1 1 -16 6   5  o 601.221 20.718  440.259   30.027  455.530   42.525  425.074   42.404  608.988 29.007  587.886 29.976  21.10144       41.71294 
1 1 1 -16 6   6  o 361.846 19.515  159.685   16.985  159.685   16.985  0.0000    0.0000  361.846 19.515  ?       ?       0.000000       19.51470 
1 1 1 -16 6   7  o 334.074 16.149  135.789   12.986  162.528   16.837  96.529    20.402  364.998 19.175  278.338 30.881  86.66025       36.34942 
1 1 1 -16 6   8  o 285.061 14.580  98.842    10.000  98.135    14.274  99.524    14.015  282.874 21.052  284.993 20.507  -2.119720      29.38913 
1 1 1 -16 6   9  o 237.179 20.786  69.197    11.782  0.0000    0.0000  69.197    11.782  ?       ?       237.179 20.786  0.000000       20.78613 
1 1 1 -16 6   10 f 255.445 17.933  79.904    10.989  83.699    15.714  76.273    15.373  259.663 25.392  247.568 26.114  12.09476       36.42352 
1 1 1 -16 6   11 o 222.073 14.053  60.157    7.4957  52.784    11.427  65.725    9.9306  205.995 23.392  231.438 17.912  -25.44310      29.46214 
1 1 1 -16 6   12 o 479.541 19.969  282.211   23.068  292.794   28.416  261.756   39.506  486.581 24.266  453.273 36.407  33.30814       43.75310 
1 1 1 -16 6   13 o 309.629 15.621  117.226   11.639  112.727   14.102  126.843   20.616  302.561 19.408  318.140 27.099  -15.57932      33.33203 
1 1 1 -16 6   14 o 341.301 14.914  142.411   12.259  147.895   16.323  135.314   18.568  346.250 19.607  329.604 23.488  16.64578       30.59559 
1 1 1 -16 6   15 o 309.402 15.804  117.437   11.766  97.410    20.348  127.496   14.421  275.343 31.157  321.414 18.665  -46.07071      36.32027 
1 1 1 -16 6   16 o 303.071 17.054  113.192   12.428  116.126   19.845  111.299   15.941  302.149 27.507  298.375 22.290  3.773926       35.40425 
1 1 1 -16 6   17 o 244.261 16.247  73.647    9.5262  74.219    14.703  73.233    12.506  241.347 25.625  241.518 21.679  -0.1714478     33.56490 
1 1 1 -16 6   18 o 253.870 15.836  79.626    9.6575  78.533    13.125  80.917    14.262  249.481 22.016  252.425 23.679  -2.944214      32.33249 
1 1 1 -16 6   19 o 43.200  21.209  -14.5403  7.6124  -14.5403  7.6124  0.0000    0.0000  43.200  21.209  ?       ?       0.000000       21.20924 
1 1 1 -16 6   20 o 276.929 17.197  95.697    11.440  104.078   14.861  83.502    17.925  286.153 21.672  250.264 30.283  35.88893       37.23901 
1 1 1 -16 6   21 o 78.211  24.452  7.9131    5.1253  12.571    8.0193  4.6968    6.6640  96.704  30.634  70.419  27.357  26.28562       41.07110 
1 1 1 -16 6   22 o 214.869 21.236  59.366    10.872  0.0000    0.0000  59.366    10.872  ?       ?       214.869 21.236  0.000000       21.23589 
1 1 1 -16 6   23 o 285.138 19.134  103.263   13.095  112.185   19.864  96.405    17.415  288.415 28.918  268.831 27.207  19.58359       39.70481 
1 1 1 -16 7   1  o 242.311 12.017  71.214    7.0077  55.594    10.374  84.323    9.5040  212.932 20.430  263.401 15.008  -50.46861      25.35010 
1 1 1 -16 7   2  o 356.812 19.640  155.133   16.854  0.0000    0.0000  155.133   16.854  ?       ?       356.812 19.640  0.000000       19.64031 
1 1 1 -16 7   3  o 558.229 19.263  379.042   25.922  386.917   36.658  371.166   36.660  561.930 27.101  550.168 27.690  11.76208       38.74555 
1 1 1 -16 7   4  o 510.050 19.023  316.565   23.383  323.615   30.839  307.030   35.865  514.245 24.914  499.372 29.886  14.87308       38.90846 
1 1 1 -16 7   5  o 638.820 31.339  503.360   48.185  503.360   48.185  0.0000    0.0000  638.820 31.339  ?       ?       0.000000       31.33884 
1 1 1 -16 7   6  o 291.739 18.430  103.899   12.914  144.122   18.927  68.863    17.665  342.828 23.001  234.224 32.081  108.6036       39.47501 
1 1 1 -16 7   7  o 205.163 15.946  51.422    7.8362  51.495    12.501  51.374    10.057  203.319 26.067  204.245 20.681  -0.9264526     33.27441 
1 1 1 -16 7   8  f 63.715  25.974  1.9649    6.2978  0.0000    0.0000  1.9649    6.2978  ?       ?       63.715  25.974  0.000000       25.97435 
1 1 1 -16 7   9  o 406.707 19.235  202.289   18.833  205.765   20.912  187.372   43.322  409.623 21.219  378.619 48.507  31.00357       52.94475 
1 1 1 -16 7   10 o 313.508 14.874  119.766   11.226  114.320   15.962  125.094   15.790  304.625 21.850  319.070 20.608  -14.44516      30.03503 
1 1 1 -16 7   11 o 299.549 12.724  109.151   9.1810  113.667   13.083  104.770   12.887  304.573 17.870  292.248 18.358  12.32571       25.61990 
1 1 1 -16 7   12 o 382.818 24.584  182.051   22.601  182.051   22.601  0.0000    0.0000  382.818 24.584  ?       ?       0.000000       24.58372 
1 1 1 -16 7   13 o 178.017 14.764  38.907    6.2881  38.375    8.1931  39.671    9.8087  175.655 19.657  177.562 23.454  -1.906921      30.60216 
1 1 1 -16 7   14 o 259.097 18.219  82.853    11.324  89.613    15.902  75.898    16.129  267.020 24.957  244.376 27.834  22.64371       37.38432 
1 1 1 -16 7   15 o 74.174  29.218  4.3875    7.6898  0.0000    0.0000  4.3875    7.6898  ?       ?       74.174  29.218  0.000000       29.21815 
1 1 1 -16 7   16 o 207.222 20.919  53.837    10.322  68.118    17.200  45.798    12.904  228.067 32.127  187.559 29.469  40.50816       43.59513 
1 1 1 -16 7   17 o 121.155 20.895  18.769    5.8910  16.648    7.4633  22.275    9.5949  112.113 27.730  128.810 31.190  -16.69777      41.73415 
1 1 1 -16 7   18 o 191.462 19.950  46.207    9.0867  46.207    9.0867  0.0000    0.0000  191.462 19.950  ?       ?       0.000000       19.95037 
1 1 1 -16 7   19 o 147.188 18.312  27.378    6.3669  26.713    8.7177  28.138    9.3207  142.133 26.376  145.422 27.557  -3.289078      38.14561 
1 1 1 -16 7   20 o 247.775 14.719  76.076    8.7653  66.149    11.520  89.726    13.508  227.833 21.187  265.559 21.246  -37.72527      30.00450 
1 1 1 -16 7   21 o 230.138 20.612  67.672    11.331  0.0000    0.0000  67.672    11.331  ?       ?       230.138 20.612  0.000000       20.61173 
1 1 1 -16 7   22 o 85.401  23.735  9.7420    5.0693  4.1894    7.8926  13.641    6.6139  72.140  29.199  99.982  26.840  -27.84231      39.66086 
1 1 1 -16 8   1  f 587.233 34.539  426.185   48.750  0.0000    0.0000  426.185   48.750  ?       ?       587.233 34.539  0.000000       34.53868 
1 1 1 -16 8   2  o 178.711 12.689  38.857    5.4392  38.716    7.3078  39.033    8.1444  177.794 17.241  178.217 19.233  -0.4230347     25.82991 
1 1 1 -16 8   3  o 249.860 13.515  75.841    8.1224  77.101    9.7811  73.041    14.578  251.590 16.189  243.270 25.186  8.320541       29.94057 
1 1 1 -16 8   4  o 301.826 24.006  111.936   17.349  111.936   17.349  0.0000    0.0000  301.826 24.006  ?       ?       0.000000       24.00587 
1 1 1 -16 8   5  o 245.613 18.456  73.773    10.864  103.900   16.393  50.177    14.507  290.682 23.560  199.533 31.132  91.14903       39.04219 
1 1 1 -16 8   6  o 484.385 23.680  287.740   27.608  348.881   44.833  250.393   35.040  528.569 35.336  448.606 32.575  79.96286       48.06018 
1 1 1 -16 8   7  o 303.801 18.633  112.857   13.601  0.0000    0.0000  112.857   13.601  ?       ?       303.801 18.633  0.000000       18.63315 
1 1 1 -16 8   8  o 379.983 16.886  176.097   15.452  180.662   26.841  173.835   18.898  380.983 29.409  376.514 20.872  4.468872       36.06293 
1 1 1 -16 8   9  o 175.824 15.261  37.875    6.4137  36.219    9.5802  39.220    8.6341  170.057 24.001  177.920 20.474  -7.863510      31.54716 
1 1 1 -16 8   10 o 105.762 20.678  14.167    5.0906  13.686    7.1714  14.655    7.2272  103.288 28.044  106.733 27.782  -3.445282      39.47504 
1 1 1 -16 8   11 o 120.628 26.379  18.729    7.4677  18.729    7.4677  0.0000    0.0000  120.628 26.379  ?       ?       0.000000       26.37877 
1 1 1 -16 8   12 o 63.952  23.872  3.9245    4.9483  6.8846    6.8905  0.7721    7.1107  79.401  28.396  63.730  26.918  15.67072       39.12739 
1 1 1 -16 8   13 o 58.917  22.517  3.0388    4.4624  -3.1662   6.6617  8.0892    6.0100  53.684  24.227  81.504  26.587  -27.81998      35.97023 
1 1 1 -16 8   14 o 57.701  25.455  -1.6251   6.9287  0.0000    0.0000  -1.6251   6.9287  ?       ?       57.701  25.455  0.000000       25.45528 
1 1 1 -16 8   15 o 190.480 13.010  44.476    5.9469  48.688    8.3399  40.119    8.4824  198.119 17.620  178.989 19.969  19.12967       26.63144 
1 1 1 -16 8   16 o 209.785 13.760  54.079    6.9305  48.254    10.182  59.107    9.4602  195.436 21.959  217.982 18.141  -22.54611      28.48325 
1 1 1 -16 8   17 o 141.840 26.429  26.381    8.7173  26.381    8.7173  0.0000    0.0000  141.840 26.429  ?       ?       0.000000       26.42876 
1 1 1 -16 8   18 o 284.982 16.222  100.766   11.115  104.426   15.124  96.468    16.391  286.921 22.001  273.752 25.079  13.16907       33.36146 
1 1 1 -16 8   19 f 67.947  28.265  2.3798    7.6585  0.0041    12.286  3.8895    9.7942  77.828  34.131  77.639  32.100  0.1887894      46.85415 
1 1 1 -16 8   20 o 217.635 29.784  63.822    15.239  0.0000    0.0000  63.822    15.239  ?       ?       217.635 29.784  0.000000       29.78424 
1 1 1 -16 8   21 o 349.804 15.815  152.587   13.322  157.080   17.234  145.919   20.998  351.229 20.413  332.810 26.348  18.41922       33.33010 
1 1 1 -16 9   1  o 534.486 22.579  348.759   29.070  335.045   35.249  377.922   51.402  522.256 28.060  550.470 38.929  -28.21332      47.98788 
1 1 1 -16 9   2  o 672.965 29.683  557.288   48.108  560.717   61.728  551.982   76.779  670.843 38.272  659.378 48.572  11.46460       61.83853 
1 1 1 -16 9   3  o 313.625 16.599  119.756   12.524  116.249   16.607  124.381   19.069  307.880 22.498  317.939 25.045  -10.05930      33.66599 
1 1 1 -16 9   4  o 452.360 25.504  251.460   27.740  236.734   31.793  298.424   56.778  437.277 30.303  481.723 49.525  -44.44598      58.06086 
1 1 1 -16 9   5  o 453.278 20.500  251.119   22.376  333.525   32.389  175.885   30.948  520.695 25.846  374.692 34.603  146.0028       43.19014 
1 1 1 -16 9   6  o 233.692 18.261  66.917    10.221  66.392    23.127  67.045    11.394  225.225 44.111  233.485 20.419  -8.259964      48.60809 
1 1 1 -16 9   7  o 51.928  23.825  -4.7466   6.7848  0.0000    0.0000  -4.7466   6.7848  ?       ?       51.928  23.825  0.000000       23.82481 
1 1 1 -16 9   8  o 202.432 15.880  50.173    7.6988  46.417    11.304  53.422    10.514  192.657 24.884  207.804 21.257  -15.14687      32.72721 
1 1 1 -16 9   9  o 438.616 23.901  237.723   25.214  246.627   35.894  229.049   35.427  441.698 33.920  425.067 34.827  16.63116       48.61565 
1 1 1 -16 9   10 o 260.749 19.218  83.747    12.013  83.747    12.013  0.0000    0.0000  260.749 19.218  ?       ?       0.000000       19.21808 
1 1 1 -16 9   11 o 450.604 17.669  249.005   19.184  255.425   25.334  240.377   29.371  453.828 23.199  437.602 27.947  16.22635       36.32162 
1 1 1 -16 9   12 o 456.049 19.416  256.351   21.329  255.732   30.292  256.959   30.036  450.539 27.988  451.837 27.667  -1.297699      39.35471 
1 1 1 -16 9   13 o 378.127 24.192  178.960   21.969  0.0000    0.0000  178.960   21.969  ?       ?       378.127 24.192  0.000000       24.19241 
1 1 1 -16 9   14 o 151.157 19.076  28.627    6.8068  31.473    10.083  26.244    9.2266  155.663 27.852  141.810 27.944  13.85239       39.45391 
1 1 1 -16 9   15 o 245.406 15.120  74.144    8.9146  88.011    12.950  61.654    12.290  265.422 20.365  220.642 23.430  44.78064       31.04357 
1 1 1 -16 9   16 o 71.982  27.340  5.0627    6.5531  5.0627    6.5531  0.0000    0.0000  71.982  27.340  ?       ?       0.000000       27.33994 
1 1 1 -16 9   17 o 332.511 16.379  137.042   13.108  146.989   18.559  127.142   18.516  340.363 22.716  315.190 24.526  25.17322       33.42909 
1 1 1 -16 9   18 o 138.680 20.033  24.575    6.5131  17.453    11.689  27.783    7.8436  112.745 37.096  146.431 22.940  -33.68511      43.61626 
1 1 1 -16 9   19 o 45.652  21.893  -8.9842   6.9440  0.0000    0.0000  -8.9842   6.9440  ?       ?       45.652  21.893  0.000000       21.89291 
1 1 1 -16 9   20 o 118.097 26.149  18.822    7.2586  18.695    9.7077  18.982    10.931  115.106 33.143  115.367 35.653  -0.2605209     48.67787 
1 1 1 -16 10  1  o 588.775 22.259  423.427   31.583  439.618   48.367  411.390   41.702  595.440 33.784  577.569 30.010  17.87122       45.18813 
1 1 1 -16 10  2  o 794.880 29.644  778.798   56.787  754.871   74.817  811.317   87.221  775.964 40.073  800.418 45.321  -24.45367      60.49694 
1 1 1 -16 10  3  o 441.818 23.564  239.443   25.043  239.443   25.043  0.0000    0.0000  441.818 23.564  ?       ?       0.000000       23.56360 
1 1 1 -16 10  4  o 184.224 15.832  41.532    6.9734  51.686    9.1212  27.248    10.818  205.183 18.616  145.678 31.666  59.50479       36.73240 
1 1 1 -16 10  5  o 680.163 34.760  578.777   56.889  627.586   80.518  530.127   80.387  697.322 48.123  636.516 52.786  60.80566       71.42953 
1 1 1 -16 10  6  o 388.311 24.980  186.198   23.294  0.0000    0.0000  186.198   23.294  ?       ?       388.311 24.980  0.000000       24.97983 
1 1 1 -16 10  7  o 297.479 13.837  107.734   9.9105  130.826   14.691  88.451    13.425  326.789 18.700  267.961 20.918  58.82809       28.05778 
1 1 1 -16 10  8  o 303.722 13.780  112.361   10.078  111.354   14.501  113.302   14.017  300.848 20.079  303.717 19.215  -2.869659      27.79219 
1 1 1 -16 10  9  o 229.592 21.399  65.365    11.725  65.365    11.725  0.0000    0.0000  229.592 21.399  ?       ?       0.000000       21.39915 
1 1 1 -16 10  10 o 264.019 15.622  85.384    9.9132  83.380    14.271  87.251    13.781  258.685 23.093  265.133 21.719  -6.448578      31.70215 
1 1 1 -16 10  11 o 387.612 19.758  185.419   18.428  183.056   23.959  188.842   28.837  382.024 26.135  384.949 31.298  -2.925507      40.77518 
1 1 1 -16 10  12 o 396.491 21.695  195.303   20.688  0.0000    0.0000  195.303   20.688  ?       ?       396.491 21.695  0.000000       21.69490 
1 1 1 -16 10  13 o 180.639 13.838  40.085    5.9888  34.692    8.7653  44.806    8.2017  165.562 22.512  189.917 18.107  -24.35477      28.89032 
1 1 1 -16 10  14 o 205.408 13.785  51.829    6.7964  60.341    10.561  45.813    8.8793  219.645 20.141  191.382 19.489  28.26303       28.02627 
1 1 1 -16 10  15 o 388.621 22.015  189.814   20.570  189.814   20.570  0.0000    0.0000  388.621 22.015  ?       ?       0.000000       22.01459 
1 1 1 -16 10  16 o 232.069 15.944  66.776    8.8789  81.682    12.129  49.568    13.033  254.985 19.860  194.022 28.686  60.96333       34.89000 
1 1 1 -16 10  17 f 135.020 21.478  23.477    6.7668  26.307    9.2918  20.281    9.8743  140.123 28.440  121.209 32.906  18.91433       43.49248 
1 1 1 -16 10  18 f 182.955 21.876  42.989    9.4714  0.0000    0.0000  42.989    9.4714  ?       ?       182.955 21.876  0.000000       21.87635 
1 1 1 -16 10  19 o 214.889 13.931  57.235    7.1885  51.746    9.8051  63.613    10.570  201.268 20.463  223.723 19.773  -22.45532      28.45569 
1 1 1 -16 11  1  o 442.011 17.907  238.046   19.069  236.252   25.041  240.521   29.422  438.810 23.725  441.471 27.745  -2.660034      36.50619 
1 1 1 -16 11  2  o 555.710 32.963  384.365   44.025  384.365   44.025  0.0000    0.0000  555.710 32.963  ?       ?       0.000000       32.96276 
1 1 1 -16 11  3  o 294.683 14.751  105.706   10.461  153.028   16.709  75.204    13.415  353.659 19.647  246.855 22.766  106.8044       30.07151 
1 1 1 -16 11  4  o 310.935 14.694  117.698   10.999  118.471   14.325  116.587   17.169  311.042 19.170  307.508 23.299  3.533569       30.17193 
1 1 1 -16 11  5  o 376.720 24.558  175.266   22.214  0.0000    0.0000  175.266   22.214  ?       ?       376.720 24.558  0.000000       24.55834 
1 1 1 -16 11  6  o 374.743 19.109  172.082   17.231  176.898   22.122  164.653   27.476  378.225 24.357  361.831 31.776  16.39392       40.03714 
1 1 1 -16 11  7  o 154.508 17.944  29.546    6.5691  31.811    9.3451  27.335    9.2359  158.608 25.251  146.277 27.153  12.33089       37.07923 
1 1 1 -16 11  8  o 332.206 24.431  137.264   19.458  137.264   19.458  0.0000    0.0000  332.206 24.431  ?       ?       0.000000       24.43149 
1 1 1 -16 11  9  o 365.803 17.029  164.061   14.998  167.333   21.379  160.890   21.046  366.545 24.296  359.342 24.404  7.203064       34.43592 
1 1 1 -16 11  10 o 313.535 13.910  120.064   10.503  140.987   15.248  101.173   14.489  338.245 18.746  285.531 21.169  52.71335       28.27577 
1 1 1 -16 11  11 o 341.271 23.437  145.528   19.193  0.0000    0.0000  145.528   19.193  ?       ?       341.271 23.437  0.000000       23.43717 
1 1 1 -16 11  12 o 126.916 21.797  20.531    6.4381  24.872    9.9660  17.422    8.4342  137.088 30.858  114.847 30.071  22.24142       43.08704 
1 1 1 -16 11  13 o 155.213 18.170  30.121    6.6798  16.304    9.4185  44.103    9.4751  110.878 32.850  187.112 21.357  -76.23412      39.18253 
1 1 1 -16 11  14 o 211.667 15.616  55.393    7.9240  57.721    10.856  52.738    11.592  213.972 21.298  203.243 24.093  10.72862       32.15727 
1 1 1 -16 11  15 o 155.082 19.970  30.482    7.3035  39.143    8.0537  -9.6142   17.329  176.294 19.234  80.775  37.422  95.51941       42.07527 
1 1 1 -16 11  16 o 102.684 19.709  13.597    4.7084  12.347    7.0920  14.583    6.2962  96.338  28.496  104.821 25.193  -8.482704      38.03595 
1 1 1 -16 11  17 o 318.518 29.235  134.302   22.231  0.0000    0.0000  134.302   22.231  ?       ?       318.518 29.235  0.000000       29.23527 
1 1 1 -16 11  18 o 188.355 16.844  44.534    7.5790  39.188    10.660  49.998    10.778  171.849 26.548  196.458 23.169  -24.60849      35.23621 
1 1 1 -16 12  1  o 667.116 38.571  560.690   61.856  560.690   61.856  0.0000    0.0000  667.116 38.571  ?       ?       0.000000       38.57058 
1 1 1 -16 12  2  o 173.758 15.829  37.005    6.5672  36.635    9.1497  37.399    9.4316  171.531 22.647  173.227 23.130  -1.696548      32.37106 
1 1 1 -16 12  3  o 209.607 15.658  53.725    7.8665  59.161    11.200  48.432    11.052  218.831 21.475  197.273 23.677  21.55820       31.96568 
1 1 1 -16 12  4  f 461.635 27.114  264.352   30.085  0.0000    0.0000  264.352   30.085  ?       ?       461.635 27.114  0.000000       27.11369 
1 1 1 -16 12  5  o 177.939 15.214  38.813    6.4733  30.723    8.1489  52.649    10.657  156.690 22.159  206.007 21.755  -49.31664      31.05364 
1 1 1 -16 12  6  o 257.459 15.322  81.036    9.4803  90.750    13.874  72.528    12.985  270.944 21.383  241.720 22.509  29.22462       31.04668 
1 1 1 -16 12  7  o 203.702 23.292  51.889    11.249  51.889    11.249  0.0000    0.0000  203.702 23.292  ?       ?       0.000000       23.29245 
1 1 1 -16 12  8  o 172.910 18.858  37.111    7.7449  33.600    9.6634  43.416    12.950  162.588 25.453  183.588 30.273  -21.00002      39.55138 
1 1 1 -16 12  9  o 434.972 24.092  235.873   25.200  261.212   35.765  210.889   35.514  451.642 33.029  402.713 36.939  48.92929       49.55203 
1 1 1 -16 12  10 o 155.644 20.926  30.458    7.6640  0.0000    0.0000  30.458    7.6640  ?       ?       155.644 20.926  0.000000       20.92563 
1 1 1 -16 12  11 o 235.361 14.049  67.926    7.9463  66.261    10.940  69.785    11.561  230.678 19.837  236.551 20.445  -5.873047      28.48644 
1 1 1 -16 12  12 o 198.324 15.080  48.493    7.1661  63.131    10.698  36.577    9.6515  224.804 19.917  169.121 24.338  55.68303       31.44885 
1 1 1 -16 12  13 o 234.468 17.091  68.204    9.6082  69.051    13.053  67.201    14.195  233.182 23.507  228.676 26.183  4.505676       35.18706 
1 1 1 -16 12  14 o 108.175 32.389  15.749    9.1183  15.749    9.1183  0.0000    0.0000  108.175 32.389  ?       ?       0.000000       32.38923 
1 1 1 -16 12  15 o 253.948 13.829  79.470    8.4463  78.565    11.470  80.542    12.484  250.183 19.135  252.540 20.656  -2.356461      28.15734 
1 1 1 -16 12  16 o 480.726 21.649  293.083   25.061  322.117   44.318  279.434   30.386  479.837 38.581  462.855 27.314  16.98230       47.27090 
1 1 1 -16 12  17 o 118.823 21.060  18.342    5.8202  19.247    9.1192  17.720    7.5603  117.740 31.476  114.248 27.700  3.492058       41.92868 
1 1 1 -16 13  1  f 172.463 15.802  36.476    6.5066  57.207    10.069  21.614    8.5257  215.571 19.560  129.868 28.016  85.70311       34.16874 
1 1 1 -16 13  2  o 416.902 18.329  212.519   18.403  205.534   25.947  219.589   26.106  407.142 26.542  421.189 25.797  -14.04730      37.01295 
1 1 1 -16 13  3  o 90.917  30.827  9.6804    8.0627  0.0000    0.0000  9.6804    8.0627  ?       ?       90.917  30.827  0.000000       30.82724 
1 1 1 -16 13  4  o 329.581 16.913  132.894   13.413  142.977   18.809  122.463   19.131  339.983 23.052  313.681 25.482  26.30139       34.36166 
1 1 1 -16 13  5  o 161.188 17.266  32.101    6.6144  28.261    9.0572  36.489    9.6825  148.897 26.149  170.215 24.247  -21.31865      35.66066 
1 1 1 -16 13  6  o 159.958 20.158  31.919    7.6122  25.707    9.3658  44.009    13.066  141.049 28.486  185.035 30.297  -43.98499      41.58536 
1 1 1 -16 13  7  o 269.042 22.653  90.133    14.577  90.133    14.577  0.0000    0.0000  269.042 22.653  ?       ?       0.000000       22.65253 
1 1 1 -16 13  8  o 75.446  24.576  6.8928    5.1362  5.4673    7.6298  8.0742    6.9455  77.052  29.444  83.135  28.602  -6.082787      41.04894 
1 1 1 -16 13  9  o 750.029 40.269  744.018   72.650  724.825   102.184 763.636   103.310 702.496 60.849  723.536 59.673  -21.04083      85.22620 
1 1 1 -16 13  10 o 198.231 20.202  49.121    9.5332  63.266    17.877  43.500    11.269  218.468 35.082  184.335 26.048  34.13258       43.69433 
1 1 1 -16 13  11 o 102.785 21.606  13.629    5.1909  28.690    7.6541  0.8019    7.0636  150.302 21.723  63.057  26.741  87.24475       34.45198 
1 1 1 -16 13  12 o 429.564 20.171  230.302   20.860  210.497   28.628  252.719   30.458  403.083 29.625  442.783 28.646  -39.69989      41.20975 
1 1 1 -16 13  13 o 204.076 20.514  52.563    9.9701  52.563    9.9701  0.0000    0.0000  204.076 20.514  ?       ?       0.000000       20.51414 
1 1 1 -16 13  14 o 210.467 21.390  56.243    10.718  54.746    13.883  58.450    16.861  203.537 29.079  206.596 35.057  -3.058517      45.54783 
1 1 1 -16 13  15 o 327.218 19.060  134.507   14.992  144.575   19.171  118.660   24.053  335.665 23.811  294.676 34.460  40.98965       41.88612 
1 1 1 -16 13  16 o 63.963  26.291  2.4402    6.5193  0.0000    0.0000  2.4402    6.5193  ?       ?       63.963  26.291  0.000000       26.29131 
1 1 1 -16 14  1  o 217.289 15.304  57.746    7.9771  56.301    11.419  59.123    11.148  212.920 22.557  218.543 21.404  -5.622833      31.09579 
1 1 1 -16 14  2  o 525.300 32.307  347.468   40.774  0.0000    0.0000  347.468   40.774  ?       ?       525.300 32.307  0.000000       32.30700 
1 1 1 -16 14  3  o 165.744 16.879  33.881    6.6600  36.724    9.4257  31.046    9.4116  171.031 23.444  156.356 25.834  14.67496       34.88551 
1 1 1 -16 14  4  o 246.455 17.010  74.591    10.059  79.094    12.761  67.201    16.346  252.685 21.111  229.665 30.212  23.02013       36.85676 
1 1 1 -16 14  5  o 237.551 15.647  69.187    8.9236  71.343    12.407  66.875    12.844  239.572 21.686  231.369 23.312  8.202682       31.83872 
1 1 1 -16 14  6  o 299.491 24.008  112.048   17.213  112.048   17.213  0.0000    0.0000  299.491 24.008  ?       ?       0.000000       24.00762 
1 1 1 -16 14  7  o 340.298 17.005  142.318   13.926  142.519   19.312  142.100   20.101  337.671 23.843  336.650 24.908  1.020416       34.48021 
1 1 1 -16 14  8  o 281.256 14.911  97.009    10.089  105.149   16.009  91.645    12.994  289.768 23.074  271.667 19.952  18.10107       30.50372 
1 1 1 -16 14  9  o 569.815 35.794  425.716   48.992  0.0000    0.0000  425.716   48.992  ?       ?       569.815 35.794  0.000000       35.79426 
1 1 1 -16 14  10 o 95.720  29.318  11.871    7.4121  25.798    13.006  5.1708    9.0204  136.906 38.005  79.553  31.548  57.35324       49.39306 
1 1 1 -16 14  11 o 261.471 22.404  86.365    14.007  65.572    22.647  99.246    17.825  213.493 45.340  277.772 26.917  -64.27939      52.72835 
1 1 1 -16 14  12 o 155.420 24.525  31.288    8.8973  31.288    8.8973  0.0000    0.0000  155.420 24.525  ?       ?       0.000000       24.52456 
1 1 1 -16 14  13 o 396.368 16.524  194.777   15.778  195.705   21.547  193.703   23.168  392.669 22.827  388.946 24.802  3.722961       33.70778 
1 1 1 -16 14  14 o 151.968 24.514  30.202    8.6877  30.202    10.757  30.203    14.732  148.794 30.955  143.699 40.653  5.094589       51.09643 
1 1 1 -16 14  15 o 113.161 39.047  17.687    12.948  0.0000    0.0000  17.687    12.948  ?       ?       113.161 39.047  0.000000       39.04660 
1 1 1 -16 15  1  f 248.909 17.788  76.134    10.619  86.001    23.270  73.539    11.934  256.757 38.745  243.913 20.454  12.84364       43.81225 
1 1 1 -16 15  2  o 144.815 19.194  26.146    6.5455  26.946    10.758  25.676    8.2477  143.661 31.854  142.002 24.969  1.658691       40.47361 
1 1 1 -16 15  3  o 296.218 14.572  107.204   10.389  113.691   13.647  98.266    16.020  303.913 18.691  280.727 23.864  23.18610       30.31182 
1 1 1 -16 15  4  o 159.548 17.206  31.516    6.5230  26.342    8.9534  37.369    9.5228  143.099 26.903  172.178 23.524  -29.07932      35.73737 
1 1 1 -16 15  5  o 110.648 32.064  15.957    9.0591  15.957    9.0591  0.0000    0.0000  110.648 32.064  ?       ?       0.000000       32.06404 
1 1 1 -16 15  6  f 210.967 16.724  54.898    8.4485  54.768    11.773  55.037    12.131  208.470 23.819  208.722 24.543  -0.2521820     34.20041 
1 1 1 -16 15  7  o 319.006 15.707  124.989   12.060  115.556   15.953  137.567   18.423  304.255 21.864  331.440 23.169  -27.18555      31.85683 
1 1 1 -16 15  8  o 447.531 28.993  256.287   31.156  0.0000    0.0000  256.287   31.156  ?       ?       447.531 28.993  0.000000       28.99256 
1 1 1 -16 15  9  o 277.920 14.068  94.828    9.4083  78.048    13.668  109.939   12.970  248.520 23.042  297.689 18.133  -49.16896      29.32164 
1 1 1 -16 15  10 o 92.498  28.477  11.114    6.9817  10.659    10.547  11.470    9.3148  95.637  35.002  95.973  33.118  -0.3358078     48.18708 
1 1 1 -16 15  11 o 196.223 27.129  50.170    12.508  50.170    12.508  0.0000    0.0000  196.223 27.129  ?       ?       0.000000       27.12900 
1 1 1 -16 15  12 o 110.349 26.238  16.214    6.8871  22.314    8.8133  6.6464    11.038  128.740 29.049  86.821  34.743  41.91825       45.28720 
1 1 1 -16 15  13 o 155.230 18.027  30.413    6.6304  30.980    8.6902  29.625    10.257  154.147 24.143  147.991 29.741  6.155945       38.30749 
1 1 1 -16 15  14 o 104.993 36.834  14.606    11.547  0.0000    0.0000  14.606    11.547  ?       ?       104.993 36.834  0.000000       36.83395 
1 1 1 -16 16  1  o 354.549 23.572  156.265   20.063  0.0000    0.0000  156.265   20.063  ?       ?       354.549 23.572  0.000000       23.57248 
1 1 1 -16 16  2  o 126.438 20.789  20.184    6.1255  11.392    8.3684  30.332    8.9904  96.069  31.376  154.411 24.969  -58.34229      40.09819 
1 1 1 -16 16  3  o 121.430 20.733  18.667    5.8600  24.272    8.4126  13.385    8.1675  137.270 26.343  102.072 30.675  35.19841       40.43410 
1 1 1 -16 16  4  o 229.553 19.164  65.318    10.524  65.318    10.524  0.0000    0.0000  229.553 19.164  ?       ?       0.000000       19.16403 
1 1 1 -16 16  5  o 293.185 17.725  106.054   12.487  114.634   15.764  91.602    20.458  303.264 21.674  265.648 32.581  37.61572       39.13181 
1 1 1 -16 16  6  o 271.239 20.183  91.589    13.122  83.857    17.886  100.599   19.309  255.089 29.592  279.986 28.983  -24.89769      41.42155 
1 1 1 -16 16  7  o 141.776 39.357  27.787    13.947  0.0000    0.0000  27.787    13.947  ?       ?       141.776 39.357  0.000000       39.35711 
1 1 1 -16 16  8  o 236.050 15.567  68.784    8.8215  73.410    11.975  63.294    13.045  241.880 20.705  222.699 24.677  19.18117       32.21252 
1 1 1 -16 16  9  o 160.618 18.769  32.435    7.1409  29.155    9.5009  36.693    10.826  148.905 27.439  167.313 27.774  -18.40788      39.04255 
1 1 1 -16 16  10 o 417.471 29.069  226.788   29.115  226.788   29.115  0.0000    0.0000  417.471 29.069  ?       ?       0.000000       29.06915 
1 1 1 -16 16  11 o 169.042 23.996  36.985    9.5182  42.709    12.747  29.773    14.309  178.315 30.720  143.816 39.841  34.49886       50.30939 
1 1 1 -16 16  12 o 169.007 18.396  36.038    7.3849  37.298    9.7872  34.372    11.253  169.175 24.691  159.413 30.348  9.762131       39.12293 
1 1 1 -16 17  1  o 129.623 18.625  21.044    5.6612  24.021    7.6909  17.524    8.3637  137.164 24.104  115.689 29.772  21.47456       38.30676 
1 1 1 -16 17  2  o 50.099  21.636  -0.3672   4.7807  5.4338    6.7173  -6.3214   6.8055  74.249  27.794  49.226  23.021  25.02277       36.08950 
1 1 1 -16 17  3  o 323.567 24.329  131.418   18.866  131.418   18.866  0.0000    0.0000  323.567 24.329  ?       ?       0.000000       24.32910 
1 1 1 -16 17  4  o 91.783  25.995  10.897    6.0206  6.6339    7.6272  17.943    9.8064  79.943  29.677  116.267 33.258  -36.32379      44.57407 
1 1 1 -16 17  5  o 175.762 17.319  38.391    7.2537  35.400    9.8781  41.891    10.686  165.988 25.461  180.962 25.137  -14.97469      35.77930 
1 1 1 -16 17  6  o 85.112  32.807  7.0017    9.5281  0.0000    0.0000  7.0017    9.5281  ?       ?       85.112  32.807  0.000000       32.80655 
1 1 1 -16 17  7  o 103.461 24.657  14.046    6.0712  13.168    7.7506  15.441    9.7666  99.972  29.845  107.864 33.758  -7.892044      45.05930 
1 1 1 -16 17  8  o 241.314 14.098  71.691    8.1777  81.936    11.098  59.521    12.096  256.487 18.038  215.996 23.579  40.49171       29.68715 
1 1 1 -16 17  9  o 116.648 29.382  18.335    8.2687  18.335    8.2687  0.0000    0.0000  116.648 29.382  ?       ?       0.000000       29.38155 
1 1 1 -16 17  10 o 236.905 17.140  70.015    9.7367  76.837    13.212  61.905    14.405  245.415 22.550  216.850 28.182  28.56514       36.09320 
1 1 1 -16 17  11 o 63.749  27.141  0.9826    7.3264  -3.5973   9.5239  7.6216    11.467  63.765  28.854  89.351  35.526  -25.58608      45.76737 
1 1 1 -16 18  1  o 330.158 16.970  134.160   13.481  118.729   18.828  150.396   19.312  306.746 25.659  346.784 23.201  -40.03772      34.59253 
1 1 1 -16 18  2  o 226.012 23.326  64.373    12.545  64.373    12.545  0.0000    0.0000  226.012 23.326  ?       ?       0.000000       23.32564 
1 1 1 -16 18  3  o 180.761 16.018  40.418    6.9178  36.744    8.8246  46.275    11.142  170.471 21.951  190.497 24.817  -20.02599      33.13182 
1 1 1 -16 18  4  o 110.832 24.237  16.002    6.3040  18.751    8.0841  11.736    10.070  118.974 28.517  98.176  34.402  20.79851       44.68401 
1 1 1 -16 18  5  o 218.707 23.552  60.794    12.240  0.0000    0.0000  60.794    12.240  ?       ?       218.707 23.552  0.000000       23.55185 
1 1 1 -16 18  6  o 194.069 15.420  46.610    7.1653  36.156    9.8387  58.417    10.456  167.285 25.138  215.555 20.332  -48.26962      32.33143 
1 1 1 -16 18  7  o 285.798 15.409  100.879   10.593  96.792    13.473  107.495   17.143  277.675 20.236  290.024 24.719  -12.34937      31.94536 
1 1 1 -16 18  8  o 96.996  38.229  9.5877    13.171  9.5877    13.171  0.0000    0.0000  96.996  38.229  ?       ?       0.000000       38.22945 
1 1 1 -16 18  9  o 145.792 19.522  27.023    6.6987  41.782    9.1156  9.6949    9.8770  181.027 21.262  91.260  33.791  89.76729       39.92406 
1 1 1 -16 19  1  o 285.101 20.104  101.273   13.749  101.273   13.749  0.0000    0.0000  285.101 20.104  ?       ?       0.000000       20.10401 
1 1 1 -16 19  2  o 114.029 23.487  16.862    6.2505  15.591    8.5825  18.298    9.1212  108.383 31.149  116.925 31.577  -8.541885      44.35477 
1 1 1 -16 19  3  o 136.141 23.809  23.925    7.5406  25.338    10.353  22.328    11.005  137.227 31.863  127.991 34.735  9.236092       47.13563 
1 1 1 -16 19  4  o 373.279 26.648  178.416   23.857  0.0000    0.0000  178.416   23.857  ?       ?       373.279 26.648  0.000000       26.64847 
1 1 1 -16 19  5  o 230.646 14.823  65.650    8.2104  62.300    12.130  68.482    11.154  221.285 23.042  233.552 19.974  -12.26657      30.49375 
1 1 1 -16 19  6  o 221.151 16.852  60.872    8.9297  60.996    12.910  60.758    12.365  217.533 25.038  217.696 23.920  -0.1636963     34.62745 
1 1 1 -16 19  7  o 169.338 19.797  36.321    7.9410  34.883    10.591  38.168    12.001  162.242 28.055  168.520 30.625  -6.278397      41.53240 
1 1 1 -16 19  8  o 195.631 21.518  48.759    9.9953  49.138    11.150  47.209    22.551  195.085 24.193  173.601 50.671  21.48370       56.15049 
1 1 1 -16 20  1  o 278.815 21.421  97.625    14.309  95.541    16.408  104.243   29.235  273.854 25.096  270.363 46.464  3.490906       52.80841 
1 1 1 -16 20  2  f 209.869 18.037  54.906    9.0502  54.607    14.019  55.119    11.850  204.234 29.268  207.778 24.068  -3.543396      37.89342 
1 1 1 -16 20  3  o 220.190 21.169  61.190    11.115  0.0000    0.0000  61.190    11.115  ?       ?       220.190 21.169  0.000000       21.16859 
1 1 1 -16 20  4  o 249.174 18.291  77.551    10.926  93.179    18.178  68.710    13.672  267.070 28.639  231.187 24.887  35.88272       37.94173 
1 1 1 -16 20  5  o 202.431 17.803  51.267    8.6119  58.189    12.590  45.182    11.806  212.285 25.048  185.716 27.131  26.56894       36.92585 
1 1 1 -16 20  6  o 98.064  28.340  12.828    7.0859  14.092    9.7576  11.416    10.307  103.072 33.892  96.406  34.699  6.665657       48.50509 
1 1 1 -16 21  1  f 90.590  29.283  10.513    7.2996  4.2056    8.6079  26.664    13.774  75.678  30.543  137.553 39.438  -61.87449      49.88265 
1 1 1 -16 21  2  o 299.291 16.885  111.189   12.151  134.104   21.497  100.431   14.729  321.352 27.988  281.809 21.819  39.54318       35.48800 
1 1 1 -16 21  3  o 97.033  29.606  12.461    7.5678  16.321    12.007  9.9170    9.7477  110.672 37.618  91.928  33.649  18.74422       50.47191 
1 1 1 -16 21  4  o 70.724  27.760  4.3473    6.9201  -1.6270   9.9921  9.8539    9.5931  68.694  30.424  91.440  33.396  -22.74549      45.17651 
1 1 1 -16 22  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -25 6  o 118.896 25.461  19.276    7.0882  19.414    8.4944  18.958    12.863  117.086 29.937  112.804 38.918  4.281662       49.10063 
1 1 1 -15 -25 7  o 224.568 29.633  69.590    15.674  69.590    15.674  0.0000    0.0000  224.568 29.633  ?       ?       0.000000       29.63261 
1 1 1 -15 -25 8  o 107.848 26.191  16.032    6.7506  22.323    8.5574  5.6687    10.984  126.303 28.716  81.899  33.940  44.40359       44.45840 
1 1 1 -15 -25 9  o 218.757 24.602  63.624    12.768  76.995    15.984  40.053    21.223  237.313 28.467  150.652 50.003  86.66164       57.53825 
1 1 1 -15 -25 10 o 138.887 42.791  31.063    15.761  0.0000    0.0000  31.063    15.761  ?       ?       138.887 42.791  0.000000       42.79149 
1 1 1 -15 -25 11 o 59.528  26.107  -0.2464   7.1893  -0.0961   7.2432  -10.2299  59.043  60.025  26.268  120.291 59.059  -60.26638      64.63726 
1 1 1 -15 -25 12 o 69.292  25.871  5.4112    5.8126  6.0017    6.3875  2.5668    14.019  72.445  27.106  83.043  36.436  -10.59789      45.41309 
1 1 1 -15 -25 13 o 108.267 28.461  16.507    7.5357  16.507    7.5357  0.0000    0.0000  108.267 28.461  ?       ?       0.000000       28.46054 
1 1 1 -15 -25 14 o 181.268 19.180  42.355    8.2664  47.424    9.6466  28.348    16.037  190.514 21.340  131.681 43.457  58.83313       48.41410 
1 1 1 -15 -25 15 o 196.208 26.062  52.123    12.040  61.600    14.405  30.151    21.933  210.848 29.070  130.985 49.954  79.86253       57.79700 
1 1 1 -15 -25 16 o 109.154 41.750  17.604    15.349  0.0000    0.0000  17.604    15.349  ?       ?       109.154 41.750  0.000000       41.74979 
1 1 1 -15 -24 2  o 279.634 26.352  104.545   17.581  110.301   22.874  96.237    27.481  277.660 34.892  242.398 48.652  35.26239       59.87035 
1 1 1 -15 -24 3  o 384.424 48.017  238.419   43.595  0.0000    0.0000  238.419   43.595  ?       ?       384.424 48.017  0.000000       48.01661 
1 1 1 -15 -24 4  o 91.575  26.848  11.480    6.3189  15.558    6.9030  -9.6027   15.695  106.165 26.903  73.655  34.610  32.51013       43.83627 
1 1 1 -15 -24 5  o 89.136  26.791  10.816    6.2298  12.584    7.4758  6.7987    11.270  95.368  29.486  85.036  34.716  10.33180       45.54824 
1 1 1 -15 -24 6  o 61.061  25.682  1.6703    6.4287  1.6703    6.4287  0.0000    0.0000  61.061  25.682  ?       ?       0.000000       25.68199 
1 1 1 -15 -24 7  o 159.581 22.294  33.372    8.3549  38.390    10.571  25.018    13.639  168.514 26.885  127.991 39.868  40.52364       48.08611 
1 1 1 -15 -24 8  o 85.429  27.799  9.7208    6.5724  12.500    7.3157  -1.9088   14.966  95.258  29.117  80.258  36.258  14.99950       46.50206 
1 1 1 -15 -24 9  o 201.417 44.634  63.677    21.133  0.0000    0.0000  63.677    21.133  ?       ?       201.417 44.634  0.000000       44.63430 
1 1 1 -15 -24 10 o 112.518 26.610  17.349    7.1144  19.238    8.4449  12.731    13.204  117.121 29.799  100.094 38.610  17.02670       48.77193 
1 1 1 -15 -24 11 o 67.370  26.977  3.8353    6.6587  3.3872    7.3464  5.8984    15.762  68.325  27.977  92.129  39.531  -23.80383      48.42932 
1 1 1 -15 -24 12 o 126.507 31.669  22.790    9.6490  22.790    9.6490  0.0000    0.0000  126.507 31.669  ?       ?       0.000000       31.66903 
1 1 1 -15 -24 13 o 105.808 24.360  15.159    6.0938  15.374    6.5681  13.831    16.332  105.957 25.898  104.922 42.168  1.035240       49.48551 
1 1 1 -15 -24 14 o 65.486  25.511  4.1349    5.8079  4.0677    6.4044  4.4460    13.782  67.055  26.586  85.795  36.891  -18.73975      45.47235 
1 1 1 -15 -24 15 o 74.873  35.070  -8.4810   15.897  0.0000    0.0000  -8.4810   15.897  ?       ?       74.873  35.070  0.000000       35.07013 
1 1 1 -15 -24 16 o 81.584  28.644  8.6051    6.9837  8.6575    7.7360  8.3746    16.235  82.719  30.023  95.193  40.461  -12.47392      50.38284 
1 1 1 -15 -24 17 o 100.912 28.568  14.348    7.2728  9.1614    8.7407  26.019    13.112  85.332  31.752  129.341 38.866  -44.00951      50.18693 
1 1 1 -15 -24 18 o 153.928 26.834  32.553    9.6096  27.647    11.329  45.141    18.146  136.340 34.418  165.139 44.512  -28.79860      56.26679 
1 1 1 -15 -24 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -24 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -23 1  f 59.137  21.031  4.0195    3.7746  3.7073    4.1005  5.7526    9.6615  58.851  21.776  79.700  32.289  -20.84916      38.94586 
1 1 1 -15 -23 2  o 69.839  30.242  1.0534    9.3903  0.0000    0.0000  1.0534    9.3903  ?       ?       69.839  30.242  0.000000       30.24229 
1 1 1 -15 -23 3  o 105.713 17.174  14.325    4.2327  14.697    4.4040  9.8263    15.325  106.928 17.677  98.038  40.305  8.889908       44.01119 
1 1 1 -15 -23 4  o 192.826 15.391  46.505    7.1054  48.839    7.8700  36.211    16.526  197.035 16.702  152.925 42.984  44.10997       46.11479 
1 1 1 -15 -23 5  o 200.491 27.993  53.980    13.181  53.980    13.181  0.0000    0.0000  200.491 27.993  ?       ?       0.000000       27.99312 
1 1 1 -15 -23 6  o 87.934  26.173  10.353    5.9678  10.534    6.5574  9.4796    14.401  88.773  27.643  96.621  39.319  -7.847130      48.06362 
1 1 1 -15 -23 7  f 79.668  26.346  8.1504    5.8931  4.7046    6.6099  21.504    13.012  70.009  27.232  121.220 39.089  -51.21177      47.63915 
1 1 1 -15 -23 8  o 89.574  38.109  5.0839    14.426  0.0000    0.0000  5.0839    14.426  ?       ?       89.574  38.109  0.000000       38.10916 
1 1 1 -15 -23 9  o 174.465 22.793  39.600    9.3710  36.430    11.007  47.953    17.866  163.801 28.888  178.104 42.201  -14.30247      51.14130 
1 1 1 -15 -23 10 o 272.068 21.341  94.839    13.905  96.745    19.872  93.011    19.464  266.076 31.549  260.850 31.548  5.225281       44.61565 
1 1 1 -15 -23 11 o 200.239 28.972  54.168    13.599  54.168    13.599  0.0000    0.0000  200.239 28.972  ?       ?       0.000000       28.97158 
1 1 1 -15 -23 12 o 296.964 17.435  110.856   12.445  124.337   16.073  90.672    19.667  311.389 21.512  256.339 32.509  55.05066       38.98199 
1 1 1 -15 -23 13 o 109.741 19.683  15.649    5.0232  15.813    5.3810  14.538    14.008  109.806 21.064  105.355 39.983  4.450142       45.19202 
1 1 1 -15 -23 14 o 199.940 32.436  55.671    15.121  0.0000    0.0000  55.671    15.121  ?       ?       199.940 32.436  0.000000       32.43560 
1 1 1 -15 -23 15 o 74.586  22.631  7.2836    4.4305  8.1148    4.7758  2.1515    11.867  78.366  23.435  78.628  34.023  -0.2624741     41.31274 
1 1 1 -15 -23 16 f 157.150 24.241  32.768    8.9017  39.489    10.500  15.595    16.785  171.564 26.178  108.853 43.077  62.71085       50.40763 
1 1 1 -15 -23 17 o 94.356  26.535  12.202    6.2960  15.230    7.5566  5.3304    11.385  104.417 28.963  82.546  34.409  21.87075       44.97643 
1 1 1 -15 -23 18 o 173.259 29.190  41.511    11.776  41.511    11.776  0.0000    0.0000  173.259 29.190  ?       ?       0.000000       29.19024 
1 1 1 -15 -23 19 o 53.174  22.961  0.2429    5.3827  4.5373    5.7416  -30.9188  15.467  66.298  25.490  57.556  28.611  8.741581       38.31873 
1 1 1 -15 -23 20 o 149.795 19.501  29.153    6.8851  33.401    7.3587  -0.6977   19.507  160.537 19.378  88.880  40.636  71.65678       45.01965 
1 1 1 -15 -23 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -23 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -22 1  o 141.108 27.098  26.853    8.8960  0.0000    0.0000  26.853    8.8960  ?       ?       141.108 27.098  0.000000       27.09803 
1 1 1 -15 -22 2  o 59.065  21.034  3.9393    3.7766  3.7443    3.9530  5.9787    12.784  58.804  21.443  87.920  36.541  -29.11610      42.36828 
1 1 1 -15 -22 3  o 40.767  17.914  -0.6771   3.4004  -2.8192   3.6971  11.085    8.6632  37.451  17.327  92.434  31.937  -54.98376      36.33491 
1 1 1 -15 -22 4  o 181.108 16.518  41.131    7.1430  41.131    7.1430  0.0000    0.0000  181.108 16.518  ?       ?       0.000000       16.51835 
1 1 1 -15 -22 5  o 287.380 18.156  103.739   12.532  107.122   14.633  94.431    24.275  290.135 21.034  255.463 40.726  34.67183       45.83738 
1 1 1 -15 -22 6  o 166.645 14.763  34.573    5.8780  37.483    6.2985  14.934    16.361  173.412 15.198  110.046 42.833  63.36646       45.44921 
1 1 1 -15 -22 7  o 261.866 28.333  90.729    17.627  0.0000    0.0000  90.729    17.627  ?       ?       261.866 28.333  0.000000       28.33314 
1 1 1 -15 -22 8  f 209.602 21.553  56.172    10.751  49.606    13.163  69.332    18.635  192.476 29.245  223.069 35.814  -30.59357      46.23738 
1 1 1 -15 -22 9  f 208.145 21.569  55.400    10.682  57.358    13.337  51.897    17.839  208.568 27.129  189.075 40.313  19.49231       48.59099 
1 1 1 -15 -22 10 o 121.942 25.924  19.860    7.3966  19.860    7.3966  0.0000    0.0000  121.942 25.924  ?       ?       0.000000       25.92385 
1 1 1 -15 -22 11 o 139.259 17.347  24.509    5.7061  23.129    6.1831  32.434    14.816  134.393 19.636  148.451 40.309  -14.05740      44.83764 
1 1 1 -15 -22 12 o 281.245 16.425  98.646    11.104  98.601    14.278  98.716    17.664  278.092 21.432  274.035 27.052  4.056610       34.51246 
1 1 1 -15 -22 13 f 153.856 35.555  33.672    12.942  0.0000    0.0000  33.672    12.942  ?       ?       153.856 35.555  0.000000       35.55490 
1 1 1 -15 -22 14 f 90.156  21.411  10.720    4.5907  12.107    4.8643  -0.5875   13.884  95.854  21.545  80.517  35.751  15.33764       41.74121 
1 1 1 -15 -22 15 o 139.894 22.852  25.634    7.4518  22.558    9.2430  31.346    12.595  127.487 30.450  147.611 35.731  -20.12395      46.94611 
1 1 1 -15 -22 16 o 121.853 24.624  19.846    6.9943  28.512    8.5753  2.6212    12.089  146.372 25.174  80.325  34.545  66.04623       42.74482 
1 1 1 -15 -22 17 o 187.020 28.982  47.541    12.663  47.541    12.663  0.0000    0.0000  187.020 28.982  ?       ?       0.000000       28.98244 
1 1 1 -15 -22 18 o 50.544  22.372  -1.0679   5.3948  -0.9250   5.7261  -2.1970   16.096  52.403  23.128  82.724  37.465  -30.32158      44.02850 
1 1 1 -15 -22 19 o 163.981 18.091  34.301    7.0430  35.031    7.9471  31.630    15.204  164.549 20.444  142.379 41.619  22.16994       46.36953 
1 1 1 -15 -22 20 o 234.479 35.607  79.561    19.524  0.0000    0.0000  79.561    19.524  ?       ?       234.479 35.607  0.000000       35.60674 
1 1 1 -15 -22 21 o 79.014  27.657  8.0262    6.5072  8.4633    7.1746  5.9989    15.450  81.275  28.986  90.331  38.952  -9.055275      48.55391 
1 1 1 -15 -22 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -22 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -21 1  o 57.587  18.261  4.1083    2.8489  3.8638    2.9045  10.307    14.624  56.413  18.488  99.602  39.946  -43.18946      44.01667 
1 1 1 -15 -21 2  o 250.921 20.268  79.704    12.174  77.383    16.273  82.654    18.345  241.978 28.395  247.909 31.350  -5.931442      42.29786 
1 1 1 -15 -21 3  o 207.522 25.508  56.035    12.511  56.035    12.511  0.0000    0.0000  207.522 25.508  ?       ?       0.000000       25.50795 
1 1 1 -15 -21 4  o 101.256 19.582  13.230    4.6138  10.903    5.4741  18.939    8.5735  90.837  24.432  117.985 30.028  -27.14787      38.71198 
1 1 1 -15 -21 5  f 131.801 31.720  23.780    9.9708  31.528    35.453  23.115    10.390  147.765 61.081  129.387 33.124  18.37727       69.48457 
1 1 1 -15 -21 6  o 103.929 37.780  13.493    12.257  0.0000    0.0000  13.493    12.257  ?       ?       103.929 37.780  0.000000       37.77992 
1 1 1 -15 -21 7  o 64.419  21.263  5.0408    3.8392  5.0924    4.0799  4.6414    11.343  65.175  21.930  83.662  34.564  -18.48764      40.93339 
1 1 1 -15 -21 8  o 294.995 16.773  108.076   11.896  120.089   15.605  91.403    18.383  308.553 21.075  263.697 29.374  44.85660       36.15174 
1 1 1 -15 -21 9  o 259.329 20.269  84.692    12.590  84.692    12.590  0.0000    0.0000  259.329 20.269  ?       ?       0.000000       20.26947 
1 1 1 -15 -21 10 o 83.356  20.103  9.0319    3.9982  9.8962    4.3298  4.0284    10.418  87.142  20.858  80.066  33.105  7.076752       39.12813 
1 1 1 -15 -21 11 o 118.086 18.089  17.706    4.9930  20.817    5.3931  -0.9606   13.211  128.291 17.899  79.452  35.096  48.83899       39.39661 
1 1 1 -15 -21 12 o 170.031 33.893  39.711    13.424  0.0000    0.0000  39.711    13.424  ?       ?       170.031 33.893  0.000000       33.89294 
1 1 1 -15 -21 13 o 99.177  34.799  12.573    10.307  -37.8565  50.559  14.759    10.528  116.402 56.604  105.183 35.225  11.21947       66.66910 
1 1 1 -15 -21 14 o 213.642 22.309  58.408    11.337  60.222    14.530  55.586    18.126  212.981 29.013  197.272 39.439  15.70982       48.96049 
1 1 1 -15 -21 15 o 81.000  24.884  8.5281    5.3346  8.2755    6.6503  8.9839    8.9341  81.612  27.990  87.450  32.181  -5.837822      42.65035 
1 1 1 -15 -21 16 f 197.667 27.123  51.689    12.603  51.689    12.603  0.0000    0.0000  197.667 27.123  ?       ?       0.000000       27.12313 
1 1 1 -15 -21 17 o 142.613 23.962  26.751    7.9579  30.066    8.9797  14.620    17.177  150.536 25.625  109.707 43.526  40.82970       50.50885 
1 1 1 -15 -21 18 o 117.978 21.145  18.173    5.8014  20.236    6.2096  4.0098    16.269  124.527 21.427  91.594  39.734  32.93341       45.14311 
1 1 1 -15 -21 19 o 99.816  41.359  9.9756    16.308  0.0000    0.0000  9.9756    16.308  ?       ?       99.816  41.359  0.000000       41.35891 
1 1 1 -15 -21 20 o 124.935 24.584  20.943    7.1508  19.700    8.4300  24.132    13.503  118.750 29.529  126.333 39.716  -7.583092      49.49026 
1 1 1 -15 -21 21 o 221.699 21.647  63.782    11.439  58.969    15.309  69.864    17.212  205.136 31.952  222.503 33.043  -17.36717      45.96466 
1 1 1 -15 -21 22 f 161.338 21.300  34.037    8.0942  34.037    8.0942  0.0000    0.0000  161.338 21.300  ?       ?       0.000000       21.30045 
1 1 1 -15 -21 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -21 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -21 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -20 1  o 84.600  18.951  9.2559    3.7743  10.657    4.3801  5.2162    7.4379  90.533  20.516  74.578  28.921  15.95431       35.45889 
1 1 1 -15 -20 2  o 95.531  22.361  11.931    5.0655  11.931    5.0655  0.0000    0.0000  95.531  22.361  ?       ?       0.000000       22.36085 
1 1 1 -15 -20 3  o 171.440 13.589  36.253    5.5786  39.110    6.1646  23.330    13.110  177.857 14.482  129.187 38.873  48.66960       41.48270 
1 1 1 -15 -20 4  f 96.340  21.381  12.051    4.8431  10.019    5.4885  19.199    10.294  87.622  24.821  118.690 34.114  -31.06773      42.18811 
1 1 1 -15 -20 5  o 325.870 35.585  142.494   27.541  0.0000    0.0000  142.494   27.541  ?       ?       325.870 35.585  0.000000       35.58462 
1 1 1 -15 -20 6  o 270.878 17.982  91.229    11.693  92.000    17.689  90.631    15.583  266.721 27.882  266.734 24.472  -0.1290894E-01 37.09818 
1 1 1 -15 -20 7  o 224.028 22.485  63.557    11.997  77.538    15.468  42.449    19.006  245.512 26.517  170.928 45.325  74.58417       52.51204 
1 1 1 -15 -20 8  o 149.869 24.409  29.007    8.5281  29.007    8.5281  0.0000    0.0000  149.869 24.409  ?       ?       0.000000       24.40928 
1 1 1 -15 -20 9  o 110.488 25.607  16.069    6.6968  16.713    6.7515  -23.1824  52.700  112.766 25.410  129.234 61.517  -16.46877      66.55817 
1 1 1 -15 -20 10 o 119.179 19.483  18.079    5.4123  18.772    7.0658  17.095    8.4190  119.666 25.252  112.918 30.268  6.748245       39.41879 
1 1 1 -15 -20 11 o 105.488 35.055  14.512    10.430  0.0000    0.0000  14.512    10.430  ?       ?       105.488 35.055  0.000000       35.05548 
1 1 1 -15 -20 12 o 54.643  25.383  -6.1879   8.0536  -40.3126  48.760  -5.2308   8.1658  116.491 56.398  56.486  25.997  60.00409       62.10097 
1 1 1 -15 -20 13 o 51.587  21.947  0.3417    4.7841  0.6211    6.0128  -0.1403   7.8980  57.977  24.632  63.982  27.721  -6.004955      37.08328 
1 1 1 -15 -20 14 o 94.142  25.408  11.698    5.9079  9.5010    7.0802  16.736    10.720  86.821  28.883  111.287 35.438  -24.46612      45.71721 
1 1 1 -15 -20 15 o 109.991 28.288  16.251    7.5537  16.251    7.5537  0.0000    0.0000  109.991 28.288  ?       ?       0.000000       28.28762 
1 1 1 -15 -20 16 f 258.939 19.977  84.503    12.392  76.293    17.656  92.472    17.396  238.814 31.383  266.111 27.471  -27.29715      41.70790 
1 1 1 -15 -20 17 o 77.836  23.995  7.8086    4.9551  6.7535    5.4060  13.354    12.394  74.298  25.242  103.118 37.910  -28.82076      45.54491 
1 1 1 -15 -20 18 o 73.221  31.835  0.5185    10.492  0.0000    0.0000  0.5185    10.492  ?       ?       73.221  31.835  0.000000       31.83479 
1 1 1 -15 -20 19 o 46.887  21.616  -3.7885   5.6800  -5.0769   6.1181  4.2536    15.286  46.950  21.914  90.481  38.878  -43.53136      44.62875 
1 1 1 -15 -20 20 o 134.346 24.971  24.068    7.8011  24.978    8.8166  20.788    16.743  135.439 27.893  119.642 44.049  15.79736       52.13760 
1 1 1 -15 -20 21 o 98.685  29.672  13.455    7.6407  13.455    7.6407  0.0000    0.0000  98.685  29.672  ?       ?       0.000000       29.67231 
1 1 1 -15 -20 22 o 158.049 18.084  31.888    6.7760  31.973    7.3099  31.371    18.062  157.509 19.649  138.599 46.133  18.90997       50.14328 
1 1 1 -15 -20 23 o 214.201 23.982  60.704    12.189  59.954    14.782  62.298    21.545  207.645 30.386  195.187 46.406  12.45879       55.46904 
1 1 1 -15 -20 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -20 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -20 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -19 1  f 203.684 16.370  51.438    7.9820  51.438    7.9820  0.0000    0.0000  203.684 16.370  ?       ?       0.000000       16.36991 
1 1 1 -15 -19 2  o 441.504 25.187  247.246   26.735  230.749   41.353  259.093   35.044  408.886 42.512  444.569 32.883  -35.68265      53.74526 
1 1 1 -15 -19 3  o 55.032  19.867  3.1928    3.3818  5.2164    3.6561  -8.7966   8.8992  65.126  20.691  55.006  25.913  10.12011       33.16028 
1 1 1 -15 -19 4  o 575.117 36.980  439.382   51.073  0.0000    0.0000  439.382   51.073  ?       ?       575.117 36.980  0.000000       36.97968 
1 1 1 -15 -19 5  o 179.762 14.273  39.800    6.1436  42.117    6.9083  31.038    13.434  184.588 15.649  150.480 37.194  34.10757       40.35194 
1 1 1 -15 -19 6  o 340.930 18.485  144.006   15.158  151.836   19.146  130.857   24.810  347.728 22.935  316.266 32.978  31.46204       40.16881 
1 1 1 -15 -19 7  o 226.444 20.751  64.206    11.219  69.786    14.434  55.693    17.828  233.843 26.007  202.630 37.835  31.21289       45.91188 
1 1 1 -15 -19 8  o 173.530 23.995  38.402    9.7837  39.957    10.345  25.242    30.100  176.697 24.945  144.238 57.490  32.45882       62.66824 
1 1 1 -15 -19 9  o 83.865  23.235  9.0790    4.8664  7.4667    5.8616  12.655    8.7298  78.539  26.283  99.389  32.014  -20.84955      41.42127 
1 1 1 -15 -19 10 o 127.625 18.861  20.547    5.6365  25.692    7.8629  15.109    8.0842  141.384 23.886  106.904 30.069  34.47958       38.40182 
1 1 1 -15 -19 11 o 242.799 31.491  77.147    18.025  0.0000    0.0000  77.147    18.025  ?       ?       242.799 31.491  0.000000       31.49149 
1 1 1 -15 -19 12 o 145.303 17.901  26.444    6.1469  30.148    8.8471  22.987    8.5468  152.947 24.809  132.169 27.674  20.77797       37.16604 
1 1 1 -15 -19 13 o 237.711 17.199  70.065    9.8037  74.138    15.674  67.448    12.565  239.761 27.581  230.901 22.839  8.859680       35.80917 
1 1 1 -15 -19 14 o 111.412 21.618  16.007    5.6049  16.007    5.6049  0.0000    0.0000  111.412 21.618  ?       ?       0.000000       21.61782 
1 1 1 -15 -19 15 o 209.216 33.023  58.536    16.127  66.721    76.276  58.153    16.500  187.071 83.385  207.903 34.051  -20.83209      90.06957 
1 1 1 -15 -19 16 o 218.374 16.617  59.244    8.6947  62.119    9.7415  47.984    19.280  222.995 18.254  181.509 44.375  41.48647       47.98318 
1 1 1 -15 -19 17 o 331.123 29.974  144.040   23.702  0.0000    0.0000  144.040   23.702  ?       ?       331.123 29.974  0.000000       29.97379 
1 1 1 -15 -19 18 f 75.740  26.138  6.9129    5.8018  4.0162    6.5608  17.304    12.426  68.591  26.998  112.911 38.271  -44.32066      46.83494 
1 1 1 -15 -19 19 o 61.647  24.617  2.8714    5.5294  3.6250    6.1537  -0.2872   12.599  66.008  26.095  78.229  34.425  -12.22105      43.19801 
1 1 1 -15 -19 20 o 175.086 16.986  38.521    7.0899  35.550    8.1101  48.154    14.602  166.611 20.601  186.307 33.703  -19.69604      39.50088 
1 1 1 -15 -19 21 o 338.055 24.981  149.036   20.244  144.290   20.889  222.362   82.106  331.249 26.337  253.099 96.620  78.14923       100.1456 
1 1 1 -15 -19 22 o 218.930 22.377  62.175    11.661  60.711    14.314  65.064    20.110  211.747 28.742  207.870 41.525  3.876389       50.50146 
1 1 1 -15 -19 23 f 261.082 21.950  88.327    13.707  91.580    19.984  85.437    18.837  255.234 33.219  247.363 32.314  7.871216       46.34332 
1 1 1 -15 -19 24 o 150.703 39.191  34.889    14.391  29.844    74.639  35.083    14.666  138.033 67.484  150.651 39.753  -12.61815      78.32194 
1 1 1 -15 -19 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -19 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -19 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -18 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -18 2  o 262.552 18.669  85.496    11.756  95.689    18.895  79.057    15.017  272.824 29.137  249.670 25.261  23.15459       38.56271 
1 1 1 -15 -18 3  o 155.994 31.403  32.147    11.417  0.0000    0.0000  32.147    11.417  ?       ?       155.994 31.403  0.000000       31.40338 
1 1 1 -15 -18 4  o 276.986 20.911  95.618    13.880  103.491   20.422  88.858    18.924  283.496 30.307  262.429 30.432  21.06735       42.94902 
1 1 1 -15 -18 5  o 163.611 16.470  33.162    6.4173  35.213    9.0909  31.124    9.0601  166.635 23.228  155.933 24.904  10.70174       34.05499 
1 1 1 -15 -18 6  o 186.865 19.199  43.509    8.5382  42.417    10.598  45.528    14.412  182.668 24.661  185.754 33.364  -3.085693      41.48897 
1 1 1 -15 -18 7  o 169.140 24.115  36.371    9.5688  36.371    9.5688  0.0000    0.0000  169.140 24.115  ?       ?       0.000000       24.11524 
1 1 1 -15 -18 8  o 69.875  21.360  6.0892    3.9368  7.4142    4.5046  1.8042    8.1007  76.562  22.727  69.440  28.992  7.121956       36.83796 
1 1 1 -15 -18 9  o 114.637 15.631  16.381    4.2136  16.343    5.1253  16.460    7.4010  113.586 19.385  112.084 27.549  1.502060       33.68590 
1 1 1 -15 -18 10 o 182.815 28.400  43.184    12.128  0.0000    0.0000  43.184    12.128  ?       ?       182.815 28.400  0.000000       28.40045 
1 1 1 -15 -18 11 o 170.481 15.430  35.887    6.2819  34.633    7.3218  39.386    12.229  166.634 18.512  173.573 30.283  -6.939011      35.49324 
1 1 1 -15 -18 12 o 192.135 14.140  45.373    6.5128  47.776    8.3848  41.720    10.341  196.149 17.903  181.060 24.267  15.08868       30.15630 
1 1 1 -15 -18 13 o 160.799 18.484  32.314    7.0452  32.314    7.0452  0.0000    0.0000  160.799 18.484  ?       ?       0.000000       18.48388 
1 1 1 -15 -18 14 o 244.760 16.778  74.057    9.8543  75.678    11.554  69.734    18.874  246.399 19.584  228.644 35.329  17.75542       40.39399 
1 1 1 -15 -18 15 o 301.930 24.211  115.370   17.500  132.265   23.585  94.670    26.106  318.838 31.032  260.989 42.922  57.84955       52.96493 
1 1 1 -15 -18 16 o 271.075 38.441  99.969    24.452  0.0000    0.0000  99.969    24.452  ?       ?       271.075 38.441  0.000000       38.44062 
1 1 1 -15 -18 17 o 272.491 19.683  92.885    12.861  80.095    19.326  103.053   17.231  244.983 33.557  283.866 25.412  -38.88382      42.09320 
1 1 1 -15 -18 18 f 306.549 21.435  118.468   15.764  125.787   25.022  113.651   20.298  306.058 34.463  295.244 28.845  10.81421       44.94130 
1 1 1 -15 -18 19 f 450.721 23.524  258.505   25.509  257.703   34.065  259.529   38.490  440.242 32.275  435.716 36.938  4.526337       49.05149 
1 1 1 -15 -18 20 o 136.419 19.885  23.783    6.3566  23.783    6.3566  0.0000    0.0000  136.419 19.885  ?       ?       0.000000       19.88524 
1 1 1 -15 -18 21 o 152.824 21.700  30.140    7.7813  34.591    10.023  23.387    12.345  161.447 26.645  127.497 37.566  33.94908       46.05602 
1 1 1 -15 -18 22 o 167.892 20.962  36.283    8.3119  37.763    10.672  33.999    13.253  167.927 27.256  153.541 36.324  14.38564       45.41315 
1 1 1 -15 -18 23 o 74.162  32.797  -0.2789   11.569  0.0000    0.0000  -0.2789   11.569  ?       ?       74.162  32.797  0.000000       32.79669 
1 1 1 -15 -18 24 o 173.361 16.704  38.012    6.9047  43.656    8.1846  24.081    12.859  184.917 18.585  126.229 38.608  58.68714       42.84798 
1 1 1 -15 -18 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -18 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -18 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -17 1  o 294.144 15.769  106.254   11.157  105.438   19.012  106.682   13.779  287.997 27.684  293.400 19.565  -5.402679      33.89953 
1 1 1 -15 -17 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -17 3  o 232.018 17.970  66.493    9.9875  59.144    14.116  73.859    14.133  215.335 27.801  242.337 24.492  -27.00114      37.05079 
1 1 1 -15 -17 4  o 253.121 16.771  78.814    10.191  75.879    16.566  80.602    12.926  244.039 28.664  254.577 21.225  -10.53868      35.66680 
1 1 1 -15 -17 5  o 144.013 13.033  25.455    4.4822  28.279    5.0637  15.235    9.6327  151.672 13.986  108.752 33.443  42.91953       36.25008 
1 1 1 -15 -17 6  o 360.047 24.760  162.051   21.391  162.051   21.391  0.0000    0.0000  360.047 24.760  ?       ?       0.000000       24.75979 
1 1 1 -15 -17 7  o 54.655  20.496  2.7865    3.6565  4.2640    4.3805  -0.6083   6.6401  63.222  22.638  58.619  25.407  4.603500       34.02917 
1 1 1 -15 -17 8  o 241.060 16.162  71.383    9.3515  85.110    16.045  64.321    11.508  259.976 25.908  227.328 21.214  32.64769       33.48523 
1 1 1 -15 -17 9  o 182.691 30.013  43.094    12.778  0.0000    0.0000  43.094    12.778  ?       ?       182.691 30.013  0.000000       30.01274 
1 1 1 -15 -17 10 o 131.218 20.212  21.691    6.1977  18.080    7.8242  27.771    10.154  117.741 27.947  145.910 29.833  -28.16917      40.87798 
1 1 1 -15 -17 11 o 312.691 18.998  120.758   14.274  126.102   24.005  117.836   17.753  313.127 32.213  306.743 24.168  6.384216       40.27119 
1 1 1 -15 -17 12 o 381.956 33.804  188.631   30.850  188.631   30.850  0.0000    0.0000  381.956 33.804  ?       ?       0.000000       33.80392 
1 1 1 -15 -17 13 o 159.695 20.000  31.964    7.5421  36.243    9.7426  25.566    11.914  168.693 24.650  137.908 35.557  30.78456       43.26560 
1 1 1 -15 -17 14 o 514.948 30.947  340.187   38.296  326.836   57.941  350.543   51.031  481.966 50.547  510.681 41.755  -28.71558      65.56255 
1 1 1 -15 -17 15 o 233.990 35.120  72.602    19.228  0.0000    0.0000  72.602    19.228  ?       ?       233.990 35.120  0.000000       35.11982 
1 1 1 -15 -17 16 o 482.290 24.028  292.664   27.890  289.386   35.662  297.827   44.751  472.855 31.417  470.405 39.777  2.450165       50.68819 
1 1 1 -15 -17 17 o 145.602 17.708  26.535    6.0967  24.423    6.7415  36.020    14.286  138.679 20.774  161.892 37.315  -23.21341      42.70849 
1 1 1 -15 -17 18 o 284.401 18.704  100.712   12.771  91.023    15.155  124.456   23.723  267.861 23.678  307.349 32.462  -39.48785      40.17989 
1 1 1 -15 -17 19 o 253.635 30.035  84.452    18.035  84.452    18.035  0.0000    0.0000  253.635 30.035  ?       ?       0.000000       30.03536 
1 1 1 -15 -17 20 o 203.015 21.900  52.460    10.564  46.048    13.268  63.566    17.460  185.598 30.682  216.014 34.651  -30.41638      46.28265 
1 1 1 -15 -17 21 o 149.000 23.242  28.798    8.0878  29.167    9.6211  27.909    14.933  147.806 27.986  138.293 41.459  9.512634       50.02095 
1 1 1 -15 -17 22 o 114.612 40.003  18.261    13.608  0.0000    0.0000  18.261    13.608  ?       ?       114.612 40.003  0.000000       40.00257 
1 1 1 -15 -17 23 o 128.189 19.376  21.135    5.8094  20.735    6.4019  23.002    13.826  125.944 21.846  124.743 40.299  1.201447       45.83991 
1 1 1 -15 -17 24 o 216.590 23.153  61.217    11.919  52.108    15.409  74.787    18.808  191.243 34.649  229.368 35.077  -38.12437      49.30466 
1 1 1 -15 -17 25 o 153.811 31.093  33.305    11.149  33.305    11.149  0.0000    0.0000  153.811 31.093  ?       ?       0.000000       31.09339 
1 1 1 -15 -17 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -17 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -17 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -16 1  o 385.500 25.186  185.675   23.312  0.0000    0.0000  185.675   23.312  ?       ?       385.500 25.186  0.000000       25.18597 
1 1 1 -15 -16 2  o 441.966 22.701  242.069   24.141  282.209   38.071  215.074   31.221  470.101 33.769  411.499 31.670  58.60187       46.29657 
1 1 1 -15 -16 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -16 4  o 158.565 12.919  30.772    4.9027  36.673    5.7622  15.296    9.3312  173.019 13.912  109.173 32.783  63.84604       35.61264 
1 1 1 -15 -16 5  o 283.269 20.840  99.183    14.152  99.183    14.152  0.0000    0.0000  283.269 20.840  ?       ?       0.000000       20.84002 
1 1 1 -15 -16 6  o 250.270 19.005  77.199    11.397  89.705    17.332  67.672    15.128  267.128 27.257  231.545 27.605  35.58237       38.79404 
1 1 1 -15 -16 7  o 70.581  20.295  6.2614    3.6425  7.3493    4.9368  4.9615    5.3963  77.166  23.978  69.111  25.076  8.054306       34.69534 
1 1 1 -15 -16 8  o 168.293 26.999  36.057    10.599  0.0000    0.0000  36.057    10.599  ?       ?       168.293 26.999  0.000000       26.99944 
1 1 1 -15 -16 9  o 280.959 15.921  96.648    10.755  106.317   13.244  77.922    18.431  293.937 18.761  246.959 31.638  46.97797       36.78242 
1 1 1 -15 -16 10 o 617.041 23.955  472.149   35.618  522.477   53.560  432.245   47.693  639.848 34.804  582.500 34.062  57.34753       48.69838 
1 1 1 -15 -16 11 o 351.787 24.800  154.362   20.927  154.362   20.927  0.0000    0.0000  351.787 24.800  ?       ?       0.000000       24.79960 
1 1 1 -15 -16 12 o 233.998 15.189  67.109    8.5341  75.166    10.459  51.062    14.761  247.070 17.651  198.716 31.842  48.35464       36.40762 
1 1 1 -15 -16 13 o 495.324 24.281  305.765   28.948  300.994   37.638  312.675   45.294  485.649 32.284  489.387 38.650  -3.737701      50.35988 
1 1 1 -15 -16 14 o 197.237 34.587  51.189    15.869  0.0000    0.0000  51.189    15.869  ?       ?       197.237 34.587  0.000000       34.58666 
1 1 1 -15 -16 15 o 166.242 35.327  36.917    13.741  4.2159    91.469  37.672    13.898  178.607 83.807  167.943 35.396  10.66373       90.97495 
1 1 1 -15 -16 16 o 132.045 24.432  22.453    7.5019  25.359    9.2502  16.870    12.822  139.193 28.487  114.885 38.877  24.30859       48.19643 
1 1 1 -15 -16 17 o 351.509 25.276  156.246   21.307  159.180   30.048  153.279   30.217  346.581 36.457  339.165 37.530  7.416016       52.32188 
1 1 1 -15 -16 18 f 102.105 31.308  13.635    8.4498  13.635    8.4498  0.0000    0.0000  102.105 31.308  ?       ?       0.000000       31.30842 
1 1 1 -15 -16 19 o 241.042 21.575  73.172    12.423  77.400    16.933  68.245    18.281  243.819 29.356  225.629 34.668  18.19008       45.42758 
1 1 1 -15 -16 20 o 148.814 20.116  28.084    7.0421  24.703    8.2975  36.792    13.315  137.274 25.988  163.987 34.716  -26.71371      43.36602 
1 1 1 -15 -16 21 o 166.839 36.806  38.908    14.427  0.0000    0.0000  38.908    14.427  ?       ?       166.839 36.806  0.000000       36.80647 
1 1 1 -15 -16 22 o 135.482 26.105  24.332    8.2289  25.455    10.479  22.527    13.291  135.770 32.418  125.650 39.389  10.11942       51.01411 
1 1 1 -15 -16 23 o 182.088 21.312  42.541    9.1917  54.639    13.529  32.169    12.527  202.292 28.490  150.669 35.094  51.62282       45.20226 
1 1 1 -15 -16 24 o 153.684 75.570  42.658    97.860  42.658    97.860  0.0000    0.0000  153.684 75.570  ?       ?       0.000000       75.56952 
1 1 1 -15 -16 25 o 173.407 16.804  38.013    6.9467  63.742    10.483  17.870    9.2756  223.217 19.653  111.936 32.447  111.2802       37.93489 
1 1 1 -15 -16 26 o 62.500  26.085  2.1381    6.5548  0.4275    8.5913  4.5210    10.140  65.821  28.710  77.914  32.476  -12.09267      43.34656 
1 1 1 -15 -16 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -16 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -15 1  o 172.251 16.725  36.554    6.8676  0.0000    0.0000  36.554    6.8676  ?       ?       172.251 16.725  0.000000       16.72465 
1 1 1 -15 -15 2  o 314.510 17.568  121.220   13.287  119.358   21.689  122.339   16.810  307.929 29.536  314.543 22.281  -6.614227      36.99798 
1 1 1 -15 -15 3  o 345.944 21.157  147.461   17.586  161.394   29.376  139.680   21.955  356.127 34.603  334.349 27.440  21.77820       44.16253 
1 1 1 -15 -15 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -15 5  o 266.363 14.719  86.589    9.4288  88.079    17.583  85.988    11.171  264.991 27.903  264.823 17.571  0.1679077      32.97481 
1 1 1 -15 -15 6  o 255.249 19.228  80.151    11.762  86.060    17.267  75.035    16.066  261.987 27.720  244.454 27.710  17.53282       39.19512 
1 1 1 -15 -15 7  o 133.011 24.934  22.511    7.7127  0.0000    0.0000  22.511    7.7127  ?       ?       133.011 24.934  0.000000       24.93396 
1 1 1 -15 -15 8  o 143.991 11.925  25.330    4.1084  33.752    5.7657  16.643    5.8558  165.940 14.539  114.555 21.972  51.38465       26.34692 
1 1 1 -15 -15 9  o 122.723 11.980  18.451    3.5042  21.699    4.5692  13.812    5.4603  132.775 14.489  104.055 22.399  28.71951       26.67703 
1 1 1 -15 -15 10 o 326.131 23.213  131.720   18.157  131.720   18.157  0.0000    0.0000  326.131 23.213  ?       ?       0.000000       23.21300 
1 1 1 -15 -15 11 o 259.103 24.797  83.759    15.322  70.390    17.483  128.041   31.818  234.909 31.630  311.650 43.471  -76.74037      53.75988 
1 1 1 -15 -15 12 o 177.516 20.955  39.251    8.8076  43.160    11.958  34.616    13.021  184.259 27.742  162.596 34.254  21.66295       44.07858 
1 1 1 -15 -15 13 o 254.956 21.724  80.666    13.244  87.566    19.201  74.403    18.293  262.195 30.927  240.878 32.267  21.31757       44.69519 
1 1 1 -15 -15 14 o 565.157 44.526  423.888   60.262  0.0000    0.0000  423.888   60.262  ?       ?       565.157 44.526  0.000000       44.52606 
1 1 1 -15 -15 15 o 65.531  26.218  2.8659    6.2840  0.1839    8.1451  6.8100    9.8773  66.477  28.468  86.524  33.389  -20.04657      43.87766 
1 1 1 -15 -15 16 o 205.179 17.331  52.017    8.5046  49.123    10.322  58.133    15.006  197.967 21.967  212.369 30.112  -14.40163      37.27282 
1 1 1 -15 -15 17 o 394.433 28.382  197.864   26.846  197.864   26.846  0.0000    0.0000  394.433 28.382  ?       ?       0.000000       28.38169 
1 1 1 -15 -15 18 o 323.239 18.583  129.406   14.440  117.678   18.150  149.635   23.836  305.154 24.852  341.526 29.189  -36.37244      38.33521 
1 1 1 -15 -15 19 o 239.482 17.188  71.032    9.8712  76.092    12.088  60.907    17.101  246.618 20.488  213.800 34.290  32.81775       39.94445 
1 1 1 -15 -15 20 o 235.971 32.842  73.848    18.204  0.0000    0.0000  73.848    18.204  ?       ?       235.971 32.842  0.000000       32.84231 
1 1 1 -15 -15 21 o 238.759 22.519  72.331    12.827  88.724    17.879  54.944    18.413  260.747 28.885  197.835 39.930  62.91200       49.28261 
1 1 1 -15 -15 22 o 97.798  26.890  12.736    6.5455  24.835    9.3015  0.8677    9.2126  135.871 29.224  70.327  30.200  65.54417       42.02478 
1 1 1 -15 -15 23 o 193.528 16.819  46.862    7.7801  45.325    10.169  49.032    12.081  187.530 22.939  193.121 26.619  -5.591309      35.13940 
1 1 1 -15 -15 24 o 209.463 21.946  56.443    10.933  53.837    11.326  92.060    41.872  203.645 23.466  209.509 70.251  -5.864288      74.06603 
1 1 1 -15 -15 25 o 83.411  27.784  9.0721    6.5512  22.137    8.9981  -5.6654   9.5566  126.000 30.011  60.205  27.856  65.79460       40.94690 
1 1 1 -15 -15 26 o 275.384 23.787  99.466    15.660  112.409   22.935  88.160    21.434  281.192 34.506  245.815 37.287  35.37721       50.80328 
1 1 1 -15 -15 27 o 127.698 31.894  23.573    9.8028  -95.7735  97.404  24.794    9.8528  118.537 60.412  131.298 31.489  -12.76141      68.12583 
1 1 1 -15 -15 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -15 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -14 1  o 287.556 16.553  101.098   11.443  113.898   21.138  95.792    13.610  301.326 29.432  278.973 20.348  22.35321       35.78063 
1 1 1 -15 -14 2  o 254.189 15.722  78.939    9.6009  71.796    15.706  83.200    12.131  239.330 27.693  260.177 19.454  -20.84741      33.84332 
1 1 1 -15 -14 3  o 339.620 33.485  145.579   27.098  145.579   27.098  0.0000    0.0000  339.620 33.485  ?       ?       0.000000       33.48462 
1 1 1 -15 -14 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -14 5  o 358.025 33.593  161.519   28.697  0.0000    0.0000  161.519   28.697  ?       ?       358.025 33.593  0.000000       33.59270 
1 1 1 -15 -14 6  o 197.730 16.884  47.957    7.9826  0.0000    0.0000  47.957    7.9826  ?       ?       197.730 16.884  0.000000       16.88351 
1 1 1 -15 -14 7  o 286.472 15.923  100.165   10.969  108.946   13.888  85.606    17.884  298.026 19.408  261.411 28.814  36.61536       34.74102 
1 1 1 -15 -14 8  o 312.073 15.867  118.819   11.915  106.608   15.923  134.356   17.961  293.926 22.614  330.140 22.673  -36.21408      32.02227 
1 1 1 -15 -14 9  o 369.815 25.112  169.276   22.288  186.164   29.865  148.047   33.484  384.804 32.449  338.361 41.883  46.44321       52.98269 
1 1 1 -15 -14 10 o 188.952 22.812  44.467    10.196  53.687    12.191  23.010    18.597  207.317 24.852  136.696 46.809  70.62059       52.99765 
1 1 1 -15 -14 11 o 451.283 24.661  251.911   26.766  219.826   38.491  281.953   37.245  414.056 38.963  473.217 32.803  -59.16122      50.93346 
1 1 1 -15 -14 12 o 535.219 25.626  355.113   33.016  342.997   53.088  362.755   42.161  513.818 43.196  536.582 32.701  -22.76410      54.17805 
1 1 1 -15 -14 13 o 471.306 30.826  279.335   34.883  0.0000    0.0000  279.335   34.883  ?       ?       471.306 30.826  0.000000       30.82614 
1 1 1 -15 -14 14 o 507.458 26.745  321.094   32.651  290.539   52.747  340.074   41.573  467.073 47.434  517.694 33.442  -50.62106      58.03749 
1 1 1 -15 -14 15 o 328.361 22.473  133.739   17.708  137.436   25.192  130.128   24.897  328.371 32.190  319.143 32.779  9.228485       45.94213 
1 1 1 -15 -14 16 o 442.901 48.129  266.040   50.636  266.040   50.636  0.0000    0.0000  442.901 48.129  ?       ?       0.000000       48.12877 
1 1 1 -15 -14 17 o 257.318 21.665  82.512    13.334  87.296    18.839  77.709    18.875  260.864 30.488  244.857 32.750  16.00613       44.74420 
1 1 1 -15 -14 18 o 104.736 27.257  14.340    6.9575  21.006    9.2638  5.7165    10.537  125.985 30.735  85.330  34.014  40.65577       45.84273 
1 1 1 -15 -14 19 o 163.704 33.829  35.862    12.928  0.0000    0.0000  35.862    12.928  ?       ?       163.704 33.829  0.000000       33.82938 
1 1 1 -15 -14 20 o 279.221 15.672  96.073    10.522  90.336    14.828  101.892   14.934  267.509 23.189  284.875 21.882  -17.36572      31.88318 
1 1 1 -15 -14 21 o 63.039  24.575  3.3459    5.3928  6.8731    6.9897  -1.8420   8.4770  78.587  28.535  63.238  28.015  15.34845       39.98871 
1 1 1 -15 -14 22 o 124.254 24.668  20.227    7.1386  25.361    10.425  15.695    9.7955  136.433 32.176  108.085 33.806  28.34814       46.67041 
1 1 1 -15 -14 23 o 169.818 30.331  38.785    11.979  38.043    12.441  48.207    44.345  167.232 31.980  165.124 68.290  2.107742       75.40776 
1 1 1 -15 -14 24 o 70.350  29.104  2.9604    8.0574  3.0134    8.2867  2.0433    34.490  71.181  29.487  117.419 53.814  -46.23882      61.36349 
1 1 1 -15 -14 25 o 211.418 15.942  55.937    8.0769  56.465    11.128  55.350    11.741  208.902 22.416  205.766 24.090  3.135666       32.90605 
1 1 1 -15 -14 26 o 227.087 24.015  67.735    12.967  0.0000    0.0000  67.735    12.967  ?       ?       227.087 24.015  0.000000       24.01501 
1 1 1 -15 -14 27 o 140.791 23.880  26.497    7.8272  33.262    10.121  16.431    12.346  155.483 27.992  106.714 38.028  48.76888       47.21949 
1 1 1 -15 -14 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -14 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -13 1  o 656.099 28.800  533.379   45.508  502.214   76.661  550.336   56.549  619.178 51.757  662.067 35.509  -42.88940      62.76650 
1 1 1 -15 -13 2  o 108.639 14.484  14.581    3.7042  14.581    3.7042  0.0000    0.0000  108.639 14.484  ?       ?       0.000000       14.48359 
1 1 1 -15 -13 3  o 525.955 21.453  338.725   27.183  307.750   50.961  351.044   32.137  490.606 43.475  534.107 24.992  -43.50134      50.14640 
1 1 1 -15 -13 4  o 176.579 12.206  37.969    5.1713  38.324    6.3183  37.249    9.0002  177.028 14.922  173.191 22.023  3.837402       26.60213 
1 1 1 -15 -13 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -13 6  o 159.666 15.130  31.236    5.7626  34.454    8.1716  28.051    8.1277  166.743 20.747  149.666 23.248  17.07695       31.15911 
1 1 1 -15 -13 7  o 252.199 11.799  77.236    7.1644  68.268    10.629  84.702    9.6985  235.948 18.816  263.617 15.305  -27.66925      24.25396 
1 1 1 -15 -13 8  o 279.006 18.020  95.202    12.073  116.014   20.464  84.091    14.952  305.478 28.062  260.799 24.017  44.67844       36.93590 
1 1 1 -15 -13 9  o 447.869 35.130  252.089   37.681  252.089   37.681  0.0000    0.0000  447.869 35.130  ?       ?       0.000000       35.12958 
1 1 1 -15 -13 10 o 196.874 15.005  47.371    7.0783  50.048    11.481  45.729    8.9904  200.489 24.208  192.566 19.612  7.923355       31.15544 
1 1 1 -15 -13 11 o 416.222 20.675  212.448   20.711  193.016   35.161  222.772   25.629  389.560 37.862  424.681 25.109  -35.12137      45.43143 
1 1 1 -15 -13 12 o 101.947 29.294  13.220    7.5912  0.0000    0.0000  13.220    7.5912  ?       ?       101.947 29.294  0.000000       29.29352 
1 1 1 -15 -13 13 o 225.575 14.488  62.134    7.8484  60.722    11.171  63.510    11.029  221.559 21.141  226.827 20.355  -5.267365      29.34790 
1 1 1 -15 -13 14 o 565.057 22.150  393.255   30.158  385.898   44.459  399.527   41.046  552.744 33.473  564.755 30.214  -12.01172      45.09266 
1 1 1 -15 -13 15 o 230.185 21.333  65.687    11.720  65.687    11.720  0.0000    0.0000  230.185 21.333  ?       ?       0.000000       21.33281 
1 1 1 -15 -13 16 o 167.674 15.859  34.617    6.3435  32.777    8.7200  36.686    9.2451  161.360 23.037  170.889 22.991  -9.529175      32.54731 
1 1 1 -15 -13 17 o 211.449 16.876  55.066    8.5438  56.698    10.592  52.025    14.456  213.498 20.813  200.958 30.774  12.53986       37.15145 
1 1 1 -15 -13 18 f 233.435 31.294  70.345    17.192  0.0000    0.0000  70.345    17.192  ?       ?       233.435 31.294  0.000000       31.29390 
1 1 1 -15 -13 19 o 414.385 26.736  217.199   26.604  204.855   39.433  227.512   36.044  389.107 42.676  416.405 36.214  -27.29889      55.97028 
1 1 1 -15 -13 20 o 280.306 18.022  97.322    12.131  75.719    20.008  109.879   15.255  238.234 35.902  296.369 21.466  -58.13524      41.82973 
1 1 1 -15 -13 21 o 94.923  25.215  11.795    5.8757  8.9719    8.5091  14.368    8.1233  87.995  31.546  104.229 30.409  -16.23405      43.81586 
1 1 1 -15 -13 22 o 425.213 32.346  238.182   32.956  238.182   32.956  0.0000    0.0000  425.213 32.346  ?       ?       0.000000       32.34586 
1 1 1 -15 -13 23 o 150.299 16.399  28.253    5.8541  37.753    7.6459  14.795    9.1006  173.198 18.575  104.926 32.548  68.27161       37.47554 
1 1 1 -15 -13 24 o 223.519 17.403  62.547    9.3170  63.519    15.316  61.976    11.739  218.032 29.882  219.945 22.420  -1.913559      37.35748 
1 1 1 -15 -13 25 o 176.639 32.613  43.254    13.396  0.0000    0.0000  43.254    13.396  ?       ?       176.639 32.613  0.000000       32.61293 
1 1 1 -15 -13 26 f 179.207 21.069  41.503    8.9414  45.833    12.229  36.529    13.107  183.736 28.490  159.202 35.052  24.53471       45.16996 
1 1 1 -15 -13 27 o 118.063 19.811  18.179    5.4470  12.282    6.8413  28.391    9.0030  94.342  28.009  144.311 26.828  -49.96871      38.78466 
1 1 1 -15 -13 28 o 120.613 30.745  20.956    8.9781  20.956    8.9781  0.0000    0.0000  120.613 30.745  ?       ?       0.000000       30.74536 
1 1 1 -15 -13 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -12 1  o 82.559  18.026  8.6134    3.4920  8.6134    3.4920  0.0000    0.0000  82.559  18.026  ?       ?       0.000000       18.02647 
1 1 1 -15 -12 2  o 353.823 17.433  152.593   14.846  131.963   25.036  163.781   18.437  325.069 32.329  365.824 20.964  -40.75455      38.53129 
1 1 1 -15 -12 3  o 580.157 25.056  413.056   35.012  390.927   65.750  421.814   41.364  551.198 49.951  584.494 29.407  -33.29614      57.96479 
1 1 1 -15 -12 4  o 547.305 40.498  377.201   53.133  0.0000    0.0000  377.201   53.133  ?       ?       547.305 40.498  0.000000       40.49846 
1 1 1 -15 -12 5  o 524.183 34.468  342.157   43.377  370.068   55.939  300.064   68.697  540.594 43.221  475.433 61.274  65.16022       74.98328 
1 1 1 -15 -12 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -12 7  o 736.363 27.338  666.998   48.515  701.052   66.323  627.804   71.152  749.345 36.773  705.499 41.964  43.84625       55.79676 
1 1 1 -15 -12 8  o 391.698 34.874  192.033   32.634  192.033   32.634  0.0000    0.0000  391.698 34.874  ?       ?       0.000000       34.87353 
1 1 1 -15 -12 9  o 190.827 16.280  44.565    7.4286  48.425    10.734  41.017    10.291  197.722 22.911  181.503 24.078  16.21819       33.23678 
1 1 1 -15 -12 10 o 143.214 17.663  25.330    5.9778  21.316    7.9978  30.410    8.9982  129.433 26.488  155.639 24.777  -26.20621      36.26993 
1 1 1 -15 -12 11 o 410.120 32.856  210.345   32.260  0.0000    0.0000  210.345   32.260  ?       ?       410.120 32.856  0.000000       32.85634 
1 1 1 -15 -12 12 o 121.441 15.144  18.196    4.3438  16.556    5.1268  22.366    8.1777  115.000 19.138  132.510 26.489  -17.50990      32.67929 
1 1 1 -15 -12 13 o 225.204 15.357  61.965    8.2996  66.750    10.481  53.920    13.591  233.104 18.783  207.058 27.896  26.04564       33.63035 
1 1 1 -15 -12 14 o 336.135 24.233  139.853   19.533  139.853   19.533  0.0000    0.0000  336.135 24.233  ?       ?       0.000000       24.23278 
1 1 1 -15 -12 15 f 488.375 24.547  295.184   28.850  314.041   35.421  258.021   49.725  501.116 29.407  442.038 47.331  59.07828       55.72227 
1 1 1 -15 -12 16 o 462.196 21.511  263.341   23.937  245.285   34.916  279.351   32.879  439.823 33.126  472.126 28.986  -32.30316      44.01717 
1 1 1 -15 -12 17 o 337.995 18.687  140.503   15.189  153.874   20.504  124.242   22.611  351.555 24.308  313.058 30.295  38.49704       38.84134 
1 1 1 -15 -12 18 o 405.428 26.479  206.255   25.776  194.972   85.213  207.391   27.043  316.074 99.826  405.783 27.772  -89.70871      103.6171 
1 1 1 -15 -12 19 o 342.742 19.188  145.214   15.814  145.615   21.094  144.700   23.895  339.979 25.894  336.716 29.698  3.263062       39.40155 
1 1 1 -15 -12 20 o 425.687 21.232  225.607   21.752  226.913   39.146  225.023   26.162  411.616 39.892  422.105 25.796  -10.48880      47.50591 
1 1 1 -15 -12 21 o 244.648 32.347  78.638    18.638  78.638    18.638  0.0000    0.0000  244.648 32.347  ?       ?       0.000000       32.34690 
1 1 1 -15 -12 22 o 153.736 19.772  29.840    7.1689  47.530    10.739  15.622    9.6281  193.032 23.530  108.350 33.456  84.68227       40.90192 
1 1 1 -15 -12 23 o 112.406 21.771  16.369    5.6947  17.164    8.4417  15.705    7.7145  112.737 30.348  108.190 28.962  4.546364       41.95028 
1 1 1 -15 -12 24 o 278.043 22.272  98.447    14.825  0.0000    0.0000  98.447    14.825  ?       ?       278.043 22.272  0.000000       22.27158 
1 1 1 -15 -12 25 o 183.571 19.585  42.851    8.5460  44.121    9.0595  32.591    25.750  185.841 20.534  142.669 54.194  43.17203       57.95372 
1 1 1 -15 -12 26 o 134.113 20.188  23.267    6.3339  23.818    9.2903  22.789    8.6579  130.904 30.035  128.714 28.604  2.190170       41.47660 
1 1 1 -15 -12 27 o 214.732 30.810  63.840    15.516  63.840    15.516  0.0000    0.0000  214.732 30.810  ?       ?       0.000000       30.81020 
1 1 1 -15 -12 28 f 204.807 16.446  53.078    8.0636  57.571    9.9762  44.612    13.695  211.224 19.794  175.671 33.514  35.55319       38.92271 
1 1 1 -15 -12 29 o 164.862 56.089  55.620    26.694  64.218    91.946  54.828    27.895  138.642 69.056  161.314 57.194  -22.67192      89.66557 
1 1 1 -15 -11 1  o 494.734 21.868  299.078   26.054  340.501   42.952  274.963   32.772  523.505 34.172  472.187 28.886  51.31717       44.74492 
1 1 1 -15 -11 2  o 792.871 30.987  775.335   59.200  784.172   108.787 771.617   70.564  776.743 58.441  787.271 37.231  -10.52771      69.29273 
1 1 1 -15 -11 3  f 414.409 25.136  210.764   25.030  0.0000    0.0000  210.764   25.030  ?       ?       414.409 25.136  0.000000       25.13627 
1 1 1 -15 -11 4  o 191.035 21.599  45.026    9.7873  13.406    62.260  45.827    9.9105  184.398 78.831  192.734 21.674  -8.336014      81.75668 
1 1 1 -15 -11 5  o 417.137 19.684  212.181   19.767  234.515   29.008  192.819   27.010  436.498 27.669  395.397 28.486  41.10071       39.71159 
1 1 1 -15 -11 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -11 7  o 549.692 33.114  374.461   43.741  374.461   43.741  0.0000    0.0000  549.692 33.114  ?       ?       0.000000       33.11354 
1 1 1 -15 -11 8  f 338.754 18.017  139.884   14.682  157.494   20.540  121.488   20.993  358.228 23.886  313.391 28.043  44.83722       36.83689 
1 1 1 -15 -11 9  o 408.362 22.027  204.064   21.636  192.622   36.705  210.157   26.784  390.921 39.430  413.039 27.008  -22.11731      47.79256 
1 1 1 -15 -11 10 o 237.864 18.013  69.203    10.267  0.0000    0.0000  69.203    10.267  ?       ?       237.864 18.013  0.000000       18.01336 
1 1 1 -15 -11 11 o 589.253 22.813  425.180   32.393  421.744   45.524  428.703   46.102  582.634 32.493  587.360 32.640  -4.726074      46.05574 
1 1 1 -15 -11 12 o 1099.95 38.915  1521.31   103.179 1431.78   147.942 1606.10   143.973 1040.26 59.151  1110.17 53.878  -69.90845      80.01073 
1 1 1 -15 -11 13 o 554.148 29.865  381.271   39.807  373.377   46.308  403.613   77.907  545.341 35.363  548.268 59.827  -2.926819      69.49696 
1 1 1 -15 -11 14 o 412.093 22.899  209.014   22.692  209.379   28.145  208.337   38.359  410.267 28.595  403.710 39.877  6.556549       49.06970 
1 1 1 -15 -11 15 o 344.187 18.065  145.013   14.959  142.165   20.448  148.293   21.941  338.573 25.197  345.341 26.519  -6.768646      36.58067 
1 1 1 -15 -11 16 o 367.708 17.127  165.399   15.162  158.516   22.764  170.887   20.327  356.636 26.631  371.916 22.748  -15.28015      35.02362 
1 1 1 -15 -11 17 o 78.629  29.856  5.7279    7.8134  0.0000    0.0000  5.7279    7.8134  ?       ?       78.629  29.856  0.000000       29.85602 
1 1 1 -15 -11 18 o 330.707 17.471  134.283   13.900  133.843   18.737  134.822   20.728  327.806 23.838  327.872 26.410  -0.6570435E-01 35.57702 
1 1 1 -15 -11 19 o 267.081 14.681  87.352    9.4299  89.625    13.672  85.290    13.023  268.475 21.268  262.046 20.755  6.428772       29.71657 
1 1 1 -15 -11 20 o 129.150 22.686  21.315    6.8154  21.315    6.8154  0.0000    0.0000  129.150 22.686  ?       ?       0.000000       22.68555 
1 1 1 -15 -11 21 o 181.860 14.603  40.752    6.3576  57.138    8.4547  19.432    9.6442  215.005 16.412  120.493 32.439  94.51217       36.35404 
1 1 1 -15 -11 22 o 180.501 15.195  40.281    6.5600  37.802    8.5608  43.809    10.210  172.995 20.922  185.462 23.318  -12.46703      31.32807 
1 1 1 -15 -11 23 o 327.444 23.307  135.974   18.304  0.0000    0.0000  135.974   18.304  ?       ?       327.444 23.307  0.000000       23.30682 
1 1 1 -15 -11 24 o 80.243  25.518  8.2210    5.5599  10.163    7.2650  5.4753    8.6380  88.976  29.244  78.326  30.932  10.64990       42.56769 
1 1 1 -15 -11 25 o 66.087  23.284  5.0697    4.6172  7.9214    5.9602  0.7901    7.3016  79.287  26.503  63.051  26.976  16.23645       37.81730 
1 1 1 -15 -11 26 o 211.826 20.596  57.469    10.400  57.469    10.400  0.0000    0.0000  211.826 20.596  ?       ?       0.000000       20.59550 
1 1 1 -15 -11 27 o 239.795 19.317  73.381    11.088  74.000    12.318  70.738    25.459  239.249 21.557  203.991 51.652  35.25784       55.96991 
1 1 1 -15 -11 28 o 153.951 27.824  32.645    9.9609  32.073    10.632  36.750    28.481  150.930 30.234  139.396 55.801  11.53430       63.46493 
1 1 1 -15 -11 29 o 87.702  32.775  9.9739    9.3329  0.0000    0.0000  9.9739    9.3329  ?       ?       87.702  32.775  0.000000       32.77490 
1 1 1 -15 -10 1  o 607.659 29.261  454.095   42.801  467.369   71.503  446.682   53.430  606.463 49.260  599.330 37.109  7.132996       61.67303 
1 1 1 -15 -10 2  o 862.793 42.013  930.678   87.249  894.890   121.810 968.382   125.030 830.200 61.204  864.660 60.272  -34.45984      85.89922 
1 1 1 -15 -10 3  o 124.669 18.551  19.287    5.4138  14.097    19.971  19.699    5.6244  124.482 47.620  125.922 19.100  -1.440254      51.30715 
1 1 1 -15 -10 4  o 457.973 22.936  256.297   25.279  267.944   43.815  250.485   30.950  462.846 39.590  451.231 28.557  11.61499       48.81488 
1 1 1 -15 -10 5  o 1123.90 49.573  1597.95   134.178 1726.15   173.564 1407.51   211.532 1152.71 62.603  1006.84 87.904  145.8715       107.9179 
1 1 1 -15 -10 6  o 771.931 61.199  774.276   113.119 774.276   113.119 0.0000    0.0000  771.931 61.199  ?       ?       0.000000       61.19896 
1 1 1 -15 -10 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -10 8  o 191.229 11.054  44.397    5.0817  41.777    7.4043  46.729    6.9870  184.770 16.782  195.762 14.895  -10.99258      22.43871 
1 1 1 -15 -10 9  o 284.130 18.440  98.536    12.581  0.0000    0.0000  98.536    12.581  ?       ?       284.130 18.440  0.000000       18.43972 
1 1 1 -15 -10 10 o 646.964 31.485  517.166   49.029  480.078   66.578  561.110   72.471  615.876 45.090  665.870 45.352  -49.99396      63.95234 
1 1 1 -15 -10 11 o 536.526 24.673  352.999   31.873  369.140   41.812  330.607   49.247  545.865 31.866  512.653 40.109  33.21204       51.22642 
1 1 1 -15 -10 12 o 653.435 34.061  531.265   53.547  525.216   62.778  547.415   102.581 645.758 40.471  636.356 67.815  9.402466       78.97318 
1 1 1 -15 -10 13 o 472.495 27.991  275.982   31.787  275.982   31.787  0.0000    0.0000  472.495 27.991  ?       ?       0.000000       27.99091 
1 1 1 -15 -10 14 o 627.933 24.208  484.763   36.630  464.195   50.542  507.519   53.163  608.768 34.531  636.489 34.728  -27.72076      48.97395 
1 1 1 -15 -10 15 o 241.053 18.142  71.275    10.480  69.365    16.364  72.604    13.646  234.744 29.527  241.976 23.660  -7.231506      37.83707 
1 1 1 -15 -10 16 o 248.996 18.175  76.117    10.851  0.0000    0.0000  76.117    10.851  ?       ?       248.996 18.175  0.000000       18.17530 
1 1 1 -15 -10 17 o 651.312 28.127  529.116   44.124  506.351   75.707  540.826   54.300  614.470 51.507  653.183 34.557  -38.71283      62.02538 
1 1 1 -15 -10 18 o 524.595 24.953  342.127   31.512  344.637   54.134  340.841   38.755  510.984 44.319  519.516 31.041  -8.532745      54.10843 
1 1 1 -15 -10 19 o 183.785 28.726  43.343    12.329  43.343    12.329  0.0000    0.0000  183.785 28.726  ?       ?       0.000000       28.72643 
1 1 1 -15 -10 20 o 537.911 18.773  356.804   24.342  342.537   30.092  383.808   41.401  523.646 23.866  547.676 31.444  -24.02991      39.47567 
1 1 1 -15 -10 21 o 294.611 16.165  106.875   11.453  112.217   15.520  100.486   16.972  299.631 21.600  281.705 25.222  17.92551       33.20678 
1 1 1 -15 -10 22 o 369.581 21.502  170.960   19.103  0.0000    0.0000  170.960   19.103  ?       ?       369.581 21.502  0.000000       21.50228 
1 1 1 -15 -10 23 o 308.556 16.624  117.847   12.338  115.299   16.731  120.885   18.267  301.724 23.145  307.945 24.779  -6.221222      33.90721 
1 1 1 -15 -10 24 o 69.400  23.826  5.7242    4.8189  8.4590    6.9564  3.2009    6.6819  83.087  28.622  66.884  26.940  16.20210       39.30648 
1 1 1 -15 -10 25 o 96.160  23.594  12.259    5.4355  8.0885    7.7384  16.321    7.6365  82.836  30.032  109.602 28.572  -26.76555      41.45260 
1 1 1 -15 -10 26 o 254.461 27.259  85.903    16.485  100.147   19.946  55.197    29.285  271.483 30.986  173.532 58.752  97.95131       66.42251 
1 1 1 -15 -10 27 o 158.396 15.132  31.482    5.7162  32.345    7.9157  30.543    8.2634  157.732 21.333  152.240 23.216  5.492599       31.52930 
1 1 1 -15 -10 28 o 190.193 16.613  45.775    7.5515  46.454    9.7320  44.748    11.971  188.587 21.775  180.495 28.410  8.091217       35.79519 
1 1 1 -15 -10 29 o 210.595 21.950  58.328    10.996  51.272    86.751  58.443    11.086  137.762 68.358  210.668 22.126  -72.90596      71.85008 
1 1 1 -15 -9  1  o 610.782 28.689  457.823   42.186  449.830   55.217  469.031   65.384  601.624 38.214  611.239 44.615  -9.615356      58.74358 
1 1 1 -15 -9  2  o 509.841 28.585  319.198   35.044  0.0000    0.0000  319.198   35.044  ?       ?       509.841 28.585  0.000000       28.58516 
1 1 1 -15 -9  3  o 392.104 17.343  186.915   16.376  198.564   26.497  179.715   20.832  402.060 27.462  383.508 22.599  18.55258       35.56540 
1 1 1 -15 -9  4  o 234.566 13.576  66.850    7.6550  65.360    9.8737  69.094    12.120  231.384 17.812  237.370 21.378  -5.986496      27.82612 
1 1 1 -15 -9  5  o 167.512 23.593  34.851    9.2772  34.851    9.2772  0.0000    0.0000  167.512 23.593  ?       ?       0.000000       23.59270 
1 1 1 -15 -9  6  o 679.328 26.929  565.069   44.078  556.619   63.496  572.927   61.236  668.810 39.500  679.580 37.469  -10.77020      54.44419 
1 1 1 -15 -9  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -9  8  o 496.358 29.233  303.103   34.876  0.0000    0.0000  303.103   34.876  ?       ?       496.358 29.233  0.000000       29.23336 
1 1 1 -15 -9  9  o 512.994 21.377  320.995   26.417  318.680   37.869  323.190   36.868  508.247 31.010  512.213 29.945  -3.966431      43.10833 
1 1 1 -15 -9  10 o 957.569 44.223  1152.37   101.958 1052.81   164.896 1213.99   129.729 878.919 78.537  971.975 55.515  -93.05634      96.17725 
1 1 1 -15 -9  11 o 274.641 16.008  91.849    10.568  95.705    18.662  90.028    12.822  277.893 28.207  271.286 19.711  6.606781       34.41161 
1 1 1 -15 -9  12 o 246.270 18.891  74.222    11.146  74.222    11.146  0.0000    0.0000  246.270 18.891  ?       ?       0.000000       18.89065 
1 1 1 -15 -9  13 o 390.237 18.442  185.759   17.325  182.249   24.914  189.046   24.109  384.239 27.030  391.803 25.629  -7.563629      37.24827 
1 1 1 -15 -9  14 o 501.339 20.262  307.248   24.474  258.840   36.008  348.812   33.365  455.330 32.979  532.089 26.053  -76.75897      42.02842 
1 1 1 -15 -9  15 o 330.379 23.350  134.557   18.504  0.0000    0.0000  134.557   18.504  ?       ?       330.379 23.350  0.000000       23.34952 
1 1 1 -15 -9  16 o 857.273 38.468  933.242   79.412  931.210   130.462 934.438   100.091 817.238 66.703  844.596 49.301  -27.35828      82.94544 
1 1 1 -15 -9  17 o 409.512 20.067  206.001   19.780  203.966   34.829  206.970   24.031  399.655 36.500  408.770 24.462  -9.114044      43.93920 
1 1 1 -15 -9  18 o 485.883 45.615  312.105   52.883  312.105   52.883  0.0000    0.0000  485.883 45.615  ?       ?       0.000000       45.61541 
1 1 1 -15 -9  19 o 242.102 17.718  72.190    10.284  143.070   20.009  46.742    11.989  338.523 24.651  191.905 26.590  146.6181       36.25921 
1 1 1 -15 -9  20 o 414.310 20.996  212.777   20.932  248.240   34.845  192.754   26.183  439.297 33.099  390.341 27.969  48.95560       43.33367 
1 1 1 -15 -9  21 o 247.592 22.701  76.997    13.419  0.0000    0.0000  76.997    13.419  ?       ?       247.592 22.701  0.000000       22.70130 
1 1 1 -15 -9  22 o 227.291 17.480  64.066    9.5182  3.4656    77.715  64.989    9.5904  163.239 76.800  228.929 17.484  -65.69041      78.76551 
1 1 1 -15 -9  23 o 263.055 16.274  85.603    10.285  81.322    13.864  90.841    15.337  253.386 22.911  267.297 24.022  -13.91092      33.19577 
1 1 1 -15 -9  24 o 56.654  21.684  2.9148    4.1425  5.3285    5.9756  0.6818    5.7477  70.922  26.279  56.876  24.120  14.04564       35.67064 
1 1 1 -15 -9  25 o 166.422 26.979  36.656    10.469  36.656    10.469  0.0000    0.0000  166.422 26.979  ?       ?       0.000000       26.97882 
1 1 1 -15 -9  26 o 122.841 18.405  19.313    5.2905  25.299    9.0966  16.254    6.5036  136.230 28.572  110.048 25.044  26.18211       37.99433 
1 1 1 -15 -9  27 o 132.031 21.663  22.831    6.6657  24.537    9.9070  21.420    9.0103  131.772 31.558  123.549 30.415  8.223305       43.82901 
1 1 1 -15 -9  28 o 296.180 21.017  113.293   14.931  0.0000    0.0000  113.293   14.931  ?       ?       296.180 21.017  0.000000       21.01742 
1 1 1 -15 -9  29 o 105.020 22.149  14.839    5.4386  15.702    7.0650  13.584    8.5207  105.671 27.450  97.550  31.646  8.120819       41.89193 
1 1 1 -15 -8  1  o 408.521 23.587  203.949   23.164  0.0000    0.0000  203.949   23.164  ?       ?       408.521 23.587  0.000000       23.58727 
1 1 1 -15 -8  2  o 401.738 16.748  196.044   16.209  189.527   23.761  201.717   22.167  393.447 25.146  406.474 22.679  -13.02740      33.86225 
1 1 1 -15 -8  3  o 615.147 23.771  461.631   35.236  488.372   52.289  439.386   47.691  629.110 34.560  597.133 33.213  31.97736       47.93192 
1 1 1 -15 -8  4  o 90.364  22.872  10.324    4.9934  10.324    4.9934  0.0000    0.0000  90.364  22.872  ?       ?       0.000000       22.87194 
1 1 1 -15 -8  5  o 422.663 18.152  217.202   18.480  199.717   26.829  232.987   25.491  403.304 27.723  436.569 24.281  -33.26477      36.85293 
1 1 1 -15 -8  6  o 387.886 18.602  183.076   17.369  160.468   30.615  193.806   21.092  359.133 35.786  398.494 22.009  -39.36124      42.01257 
1 1 1 -15 -8  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -8  8  o 551.183 32.777  374.853   43.419  429.010   87.835  357.340   49.949  572.771 64.648  535.750 38.882  37.02142       75.43975 
1 1 1 -15 -8  9  o 394.672 16.544  189.288   15.729  190.758   22.412  187.861   22.080  394.851 23.618  391.869 23.446  2.981598       33.27971 
1 1 1 -15 -8  10 o 895.876 30.407  986.871   65.670  959.777   94.143  1012.55   91.650  874.227 44.754  899.839 42.306  -25.61212      61.58528 
1 1 1 -15 -8  11 o 357.233 32.175  158.414   27.452  158.414   27.452  0.0000    0.0000  357.233 32.175  ?       ?       0.000000       32.17452 
1 1 1 -15 -8  12 o 52.828  19.233  2.7677    3.1783  -0.2301   4.3431  6.2241    4.6635  48.447  20.768  72.434  23.405  -23.98690      31.29062 
1 1 1 -15 -8  13 o 222.039 13.133  59.956    7.0086  67.330    9.4896  51.106    10.396  234.812 16.852  203.589 21.473  31.22276       27.29607 
1 1 1 -15 -8  14 o 579.008 62.301  448.116   85.720  0.0000    0.0000  448.116   85.720  ?       ?       579.008 62.301  0.000000       62.30107 
1 1 1 -15 -8  15 o 349.976 15.334  149.123   12.925  152.012   20.246  147.135   16.792  351.207 24.022  346.560 20.157  4.647522       31.35834 
1 1 1 -15 -8  16 o 49.016  21.186  -0.4939   4.5914  6.1434    7.3776  -4.6898   5.8659  78.898  29.206  47.302  21.864  31.59620       36.48337 
1 1 1 -15 -8  17 o 356.192 20.198  155.908   17.297  166.955   28.623  149.553   21.710  363.431 32.981  346.776 26.124  16.65527       42.07388 
1 1 1 -15 -8  18 o 473.057 34.055  284.215   38.633  276.790   48.841  296.627   63.146  458.816 44.657  462.960 57.749  -4.143890      73.00124 
1 1 1 -15 -8  19 o 337.530 19.221  140.322   15.598  230.570   28.964  103.460   18.511  428.361 28.163  286.758 27.058  141.6031       39.05554 
1 1 1 -15 -8  20 o 322.872 21.217  129.401   16.447  126.621   26.475  131.148   20.988  311.655 35.839  322.228 27.234  -10.57239      45.01234 
1 1 1 -15 -8  21 o 174.860 17.802  37.998    7.4106  0.0000    0.0000  37.998    7.4106  ?       ?       174.860 17.802  0.000000       17.80233 
1 1 1 -15 -8  22 o 240.480 17.419  71.635    10.044  60.609    16.347  78.323    12.731  214.369 32.613  249.973 21.298  -35.60374      38.95123 
1 1 1 -15 -8  23 o 441.214 18.268  241.538   19.416  241.328   30.753  241.678   25.038  431.587 29.696  437.238 23.809  -5.651733      38.06184 
1 1 1 -15 -8  24 o 164.313 21.111  34.375    8.1814  34.375    8.1814  0.0000    0.0000  164.313 21.111  ?       ?       0.000000       21.11139 
1 1 1 -15 -8  25 o 153.383 13.806  29.175    5.0578  28.212    7.7138  29.901    6.6989  147.743 22.322  153.749 18.413  -6.006424      28.93596 
1 1 1 -15 -8  26 o 285.360 15.988  101.560   10.971  103.419   15.340  99.613    15.695  283.509 22.599  277.400 23.662  6.108643       32.72022 
1 1 1 -15 -8  27 o 246.447 19.477  77.419    11.495  0.0000    0.0000  77.419    11.495  ?       ?       246.447 19.477  0.000000       19.47749 
1 1 1 -15 -8  28 o 71.434  24.662  6.3627    5.1656  7.1947    8.2225  5.8202    6.6392  79.764  30.545  72.648  27.536  7.115601       41.12467 
1 1 1 -15 -8  29 o 169.174 13.842  35.853    5.6042  33.486    8.8313  37.449    7.2513  158.007 23.896  170.926 17.834  -12.91878      29.81794 
1 1 1 -15 -7  1  o 566.344 23.272  391.060   31.751  389.848   46.149  392.149   43.753  562.266 34.158  564.578 32.234  -2.312195      46.96592 
1 1 1 -15 -7  2  o 395.968 18.648  190.691   17.777  187.869   30.560  192.135   21.855  389.995 32.760  396.714 22.916  -6.719421      39.97953 
1 1 1 -15 -7  3  o 68.471  23.328  5.2576    4.6176  5.2576    4.6176  0.0000    0.0000  68.471  23.328  ?       ?       0.000000       23.32767 
1 1 1 -15 -7  4  o 160.837 12.330  31.482    4.7512  32.658    6.6945  30.290    6.7442  163.211 17.250  156.982 18.128  6.229401       25.02392 
1 1 1 -15 -7  5  o 368.149 23.930  165.746   21.154  152.550   47.526  169.006   23.623  341.899 59.752  371.223 26.534  -29.32416      65.37833 
1 1 1 -15 -7  6  o 543.033 20.678  358.885   27.060  321.921   46.332  378.021   33.336  509.311 37.954  556.339 24.882  -47.02817      45.38284 
1 1 1 -15 -7  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -7  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -7  9  o 308.349 15.452  115.531   11.466  120.943   19.992  112.878   13.997  313.519 26.665  304.239 19.154  9.279907       32.83136 
1 1 1 -15 -7  10 o 299.173 20.685  109.385   14.848  109.385   14.848  0.0000    0.0000  299.173 20.685  ?       ?       0.000000       20.68472 
1 1 1 -15 -7  11 o 344.303 14.638  143.939   12.140  144.227   22.530  143.822   14.410  342.140 27.507  343.745 17.421  -1.604614      32.55969 
1 1 1 -15 -7  12 o 269.782 17.822  88.802    11.543  68.815    17.484  104.246   15.368  234.386 31.710  291.634 21.990  -57.24736      38.58838 
1 1 1 -15 -7  13 o 317.699 19.745  123.344   15.070  0.0000    0.0000  123.344   15.070  ?       ?       317.699 19.745  0.000000       19.74499 
1 1 1 -15 -7  14 o 321.944 14.893  126.054   11.544  122.016   16.443  129.978   16.211  315.407 21.726  325.810 20.717  -10.40280      30.02047 
1 1 1 -15 -7  15 o 201.960 12.683  49.645    6.1529  51.671    9.7639  48.310    7.9243  204.836 19.998  198.616 16.680  6.220444       26.04148 
1 1 1 -15 -7  16 o 336.153 19.941  138.555   16.110  138.566   19.465  138.530   28.705  334.936 24.236  330.186 36.625  4.750092       43.91778 
1 1 1 -15 -7  17 o 499.928 40.592  320.975   48.571  320.975   48.571  0.0000    0.0000  499.928 40.592  ?       ?       0.000000       40.59165 
1 1 1 -15 -7  18 o 333.340 19.440  136.595   15.576  205.061   24.911  92.643    19.959  406.163 25.534  270.267 31.159  135.8963       40.28527 
1 1 1 -15 -7  19 o 216.277 14.857  57.292    7.7104  60.136    14.583  56.189    9.0840  217.591 28.440  213.508 17.785  4.082794       33.54283 
1 1 1 -15 -7  20 o 299.846 24.944  112.781   17.893  0.0000    0.0000  112.781   17.893  ?       ?       299.846 24.944  0.000000       24.94367 
1 1 1 -15 -7  21 o 205.823 14.975  52.100    7.3905  58.813    13.915  49.463    8.7224  214.318 27.529  199.605 18.304  14.71213       33.05855 
1 1 1 -15 -7  22 o 228.828 16.909  64.784    9.2755  69.503    15.845  62.324    11.441  231.870 28.933  222.742 21.543  9.128342       36.07262 
1 1 1 -15 -7  23 o 201.377 20.915  51.102    10.020  51.102    10.020  0.0000    0.0000  201.377 20.915  ?       ?       0.000000       20.91519 
1 1 1 -15 -7  24 o 185.868 14.450  42.720    6.4334  45.196    8.9686  40.095    9.2337  189.240 19.929  177.266 22.051  11.97411       29.72268 
1 1 1 -15 -7  25 o 54.725  21.180  2.6056    3.9830  10.433    6.3369  -2.5061   5.1210  88.977  27.080  46.538  21.099  42.43880       34.32898 
1 1 1 -15 -7  26 o 70.437  26.451  5.2818    6.0940  0.0000    0.0000  5.2818    6.0940  ?       ?       70.437  26.451  0.000000       26.45084 
1 1 1 -15 -7  27 o 143.984 18.822  26.573    6.3863  37.613    10.614  20.308    7.9956  166.938 27.277  121.546 27.846  45.39128       38.98017 
1 1 1 -15 -7  28 o 244.631 16.307  75.381    9.5761  74.171    17.826  75.872    11.353  228.582 33.278  243.289 19.493  -14.70656      38.56635 
1 1 1 -15 -7  29 f 225.742 35.332  74.812    18.625  74.812    18.625  0.0000    0.0000  225.742 35.332  ?       ?       0.000000       35.33201 
1 1 1 -15 -6  1  o 770.888 33.554  730.493   62.297  728.594   100.509 731.677   79.385  758.369 55.276  767.095 43.038  -8.726624      70.05540 
1 1 1 -15 -6  2  o 528.578 32.958  343.872   41.848  328.856   52.054  371.314   70.369  513.659 42.351  540.558 54.672  -26.89990      69.15663 
1 1 1 -15 -6  3  o 868.657 49.997  946.917   104.408 905.389   128.234 1028.59   179.831 839.450 63.751  873.737 86.381  -34.28693      107.3587 
1 1 1 -15 -6  4  o 888.075 31.191  966.827   66.770  994.848   103.287 946.710   87.515  891.527 48.167  873.584 41.615  17.94293       63.65389 
1 1 1 -15 -6  5  o 608.427 25.801  452.084   37.813  447.556   54.032  456.430   52.936  601.565 37.389  607.962 36.230  -6.396912      52.06300 
1 1 1 -15 -6  6  o 432.880 25.104  229.110   26.123  0.0000    0.0000  229.110   26.123  ?       ?       432.880 25.104  0.000000       25.10440 
1 1 1 -15 -6  7  o 416.938 30.870  214.075   30.853  201.204   44.337  226.160   42.961  399.007 46.922  424.973 42.440  -25.96689      63.26788 
1 1 1 -15 -6  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -6  9  o 366.769 23.751  164.574   20.918  164.574   20.918  0.0000    0.0000  366.769 23.751  ?       ?       0.000000       23.75133 
1 1 1 -15 -6  10 o 344.297 18.606  144.369   15.409  142.736   33.556  144.806   17.345  336.284 42.263  344.411 20.960  -8.126556      47.17466 
1 1 1 -15 -6  11 o 342.209 15.488  142.274   12.762  117.626   18.098  166.655   18.000  309.532 24.416  369.628 20.248  -60.09540      31.71985 
1 1 1 -15 -6  12 o 177.609 13.898  38.454    5.9119  0.0000    0.0000  38.454    5.9119  ?       ?       177.609 13.898  0.000000       13.89799 
1 1 1 -15 -6  13 o 357.933 20.870  156.600   17.956  171.985   27.470  145.123   23.726  372.514 30.821  342.528 28.962  29.98611       42.29340 
1 1 1 -15 -6  14 o 469.798 18.480  268.966   20.919  269.445   29.353  268.471   29.821  468.038 26.080  467.029 26.558  1.008911       37.22193 
1 1 1 -15 -6  15 o 313.997 15.759  120.093   11.908  112.714   17.157  126.951   16.540  302.447 23.686  321.660 21.421  -19.21286      31.93583 
1 1 1 -15 -6  16 o 285.518 22.022  100.415   15.062  100.415   15.062  0.0000    0.0000  285.518 22.022  ?       ?       0.000000       22.02153 
1 1 1 -15 -6  17 o 173.675 13.193  36.837    5.4904  61.629    11.126  28.856    6.3126  223.343 20.876  152.854 17.416  70.48901       27.18669 
1 1 1 -15 -6  18 o 196.251 16.338  47.293    7.6707  33.569    13.177  54.328    9.4340  160.095 35.064  209.885 18.818  -49.78949      39.79448 
1 1 1 -15 -6  19 o 408.727 21.956  206.591   21.586  0.0000    0.0000  206.591   21.586  ?       ?       408.727 21.956  0.000000       21.95593 
1 1 1 -15 -6  20 o 127.398 19.151  20.383    5.7081  30.954    9.3053  14.005    7.2278  155.639 25.658  103.823 28.139  51.81671       38.08038 
1 1 1 -15 -6  21 o 399.596 20.059  197.927   19.289  178.026   34.119  207.276   23.386  365.760 39.251  406.727 23.921  -40.96683      45.96635 
1 1 1 -15 -6  22 o 227.107 30.304  67.106    16.201  67.106    16.201  0.0000    0.0000  227.107 30.304  ?       ?       0.000000       30.30416 
1 1 1 -15 -6  23 o 119.806 19.071  18.216    5.3314  19.806    9.0492  17.370    6.5981  121.416 30.822  115.326 24.457  6.090721       39.34663 
1 1 1 -15 -6  24 o 396.217 17.138  194.810   16.354  219.369   26.519  179.738   20.776  412.584 26.768  376.497 22.966  36.08707       35.26995 
1 1 1 -15 -6  25 o 332.439 22.705  141.033   18.113  0.0000    0.0000  141.033   18.113  ?       ?       332.439 22.705  0.000000       22.70468 
1 1 1 -15 -6  26 o 86.716  19.950  9.8555    4.0895  7.4707    7.0974  11.041    5.0036  79.389  28.765  91.144  22.799  -11.75539      36.70416 
1 1 1 -15 -6  27 o 58.226  21.740  3.5174    4.1044  12.518    6.4256  -2.6857   5.3344  95.774  26.761  46.961  21.386  48.81333       34.25631 
1 1 1 -15 -6  28 o 130.012 32.895  24.518    10.331  24.518    10.331  0.0000    0.0000  130.012 32.895  ?       ?       0.000000       32.89471 
1 1 1 -15 -6  29 o 56.601  24.712  -0.0460   6.3787  -6.1438   7.7527  12.732    11.223  52.028  24.408  96.529  35.967  -44.50111      43.46705 
1 1 1 -15 -5  1  o 180.260 11.895  39.471    5.1478  46.024    6.2607  25.794    9.0448  194.559 13.411  143.143 27.166  51.41663       30.29609 
1 1 1 -15 -5  2  o 400.220 20.033  194.911   19.295  194.911   19.295  0.0000    0.0000  400.220 20.033  ?       ?       0.000000       20.03295 
1 1 1 -15 -5  3  o 209.527 12.835  53.314    6.4614  53.228    8.5302  53.431    9.8968  208.876 17.064  208.885 19.864  -0.9017944E-02 26.18713 
1 1 1 -15 -5  4  o 654.640 25.852  523.000   40.778  554.277   58.364  493.173   56.997  670.510 36.189  631.861 37.533  38.64874       52.13745 
1 1 1 -15 -5  5  o 192.317 17.056  45.181    7.8370  0.0000    0.0000  45.181    7.8370  ?       ?       192.317 17.056  0.000000       17.05588 
1 1 1 -15 -5  6  o 217.001 10.467  57.066    5.4677  50.086    8.5571  61.882    7.1079  202.470 17.683  225.755 13.098  -23.28456      22.00551 
1 1 1 -15 -5  7  o 347.698 17.883  147.020   14.961  137.811   21.528  155.623   20.807  335.026 26.841  356.660 24.310  -21.63400      36.21303 
1 1 1 -15 -5  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -5  9  o 622.560 23.785  472.817   35.683  453.908   47.568  497.152   53.962  607.180 32.569  634.425 35.371  -27.24445      48.08208 
1 1 1 -15 -5  10 o 378.805 20.523  174.952   18.699  142.439   31.031  193.489   23.431  337.170 38.829  397.603 24.529  -60.43228      45.92797 
1 1 1 -15 -5  11 o 286.524 21.458  100.464   14.735  0.0000    0.0000  100.464   14.735  ?       ?       286.524 21.458  0.000000       21.45758 
1 1 1 -15 -5  12 o 167.263 17.062  34.307    6.7933  14.621    25.919  35.759    7.0394  135.625 53.574  170.762 17.314  -35.13779      56.30277 
1 1 1 -15 -5  13 f 163.934 14.786  32.849    5.7892  19.946    10.125  39.117    7.0566  124.907 33.062  178.757 16.539  -53.84996      36.96825 
1 1 1 -15 -5  14 o 285.638 15.235  99.290    10.468  103.742   18.983  97.345    12.549  289.417 27.498  282.272 18.516  7.144806       33.15141 
1 1 1 -15 -5  15 o 383.450 65.855  201.199   58.769  201.199   58.769  0.0000    0.0000  383.450 65.855  ?       ?       0.000000       65.85496 
1 1 1 -15 -5  16 f 134.157 13.373  22.055    4.2736  25.734    9.5238  21.127    4.7821  141.844 28.796  130.946 15.422  10.89778       32.66554 
1 1 1 -15 -5  17 o 270.343 15.183  89.195    9.8697  92.523    14.706  86.467    13.314  273.619 22.459  264.848 20.993  8.770996       30.74316 
1 1 1 -15 -5  18 o 125.381 22.463  19.903    6.5499  0.0000    0.0000  19.903    6.5499  ?       ?       125.381 22.463  0.000000       22.46332 
1 1 1 -15 -5  19 o 158.434 14.007  30.799    5.3027  21.805    10.806  33.653    6.0859  128.753 34.192  165.392 15.419  -36.63988      37.50758 
1 1 1 -15 -5  20 o 109.167 20.204  15.134    5.1287  22.134    9.2487  12.025    6.1631  129.938 30.077  96.455  25.916  33.48349       39.70256 
1 1 1 -15 -5  21 o 474.368 55.930  325.379   62.823  325.379   62.823  0.0000    0.0000  474.368 55.930  ?       ?       0.000000       55.92958 
1 1 1 -15 -5  22 o 76.814  27.026  6.7660    6.2194  14.146    7.7545  -6.5418   10.413  103.688 29.547  63.847  29.375  39.84150       41.66439 
1 1 1 -15 -5  23 o 198.202 16.016  48.669    7.5984  47.298    14.088  49.231    9.0234  188.446 32.116  198.300 19.083  -9.853851      37.35789 
1 1 1 -15 -5  24 o 209.456 16.480  54.561    8.2666  0.0000    0.0000  54.561    8.2666  ?       ?       209.456 16.480  0.000000       16.48030 
1 1 1 -15 -5  25 o 224.089 13.666  62.011    7.3580  93.129    14.730  51.665    8.4937  269.716 22.836  202.986 17.503  66.73027       28.77174 
1 1 1 -15 -5  26 o 55.386  22.083  2.3096    4.4427  0.7805    10.798  2.6211    4.8743  74.107  32.257  58.123  23.145  15.98476       39.70174 
1 1 1 -15 -5  27 o 187.539 16.858  44.380    7.5513  48.077    13.467  42.684    9.1198  186.349 31.024  181.661 21.192  4.688187       37.57135 
1 1 1 -15 -5  28 o 334.984 20.552  144.613   16.541  138.785   22.642  151.283   24.222  317.259 29.915  330.181 30.739  -12.92148      42.89236 
1 1 1 -15 -5  29 f 108.417 25.509  16.218    6.5646  1.7940    14.125  20.192    7.4139  81.758  36.194  120.918 26.158  -39.16041      44.65673 
1 1 1 -15 -4  1  o 267.935 19.314  87.534    12.409  87.534    12.409  0.0000    0.0000  267.935 19.314  ?       ?       0.000000       19.31378 
1 1 1 -15 -4  2  o 250.377 11.898  75.986    7.1713  66.172    13.866  79.569    8.3788  231.827 25.179  256.068 13.602  -24.24074      28.61855 
1 1 1 -15 -4  3  o 677.318 24.568  558.985   40.107  538.748   53.092  585.885   61.211  662.342 33.309  689.458 36.909  -27.11627      49.71660 
1 1 1 -15 -4  4  o 775.100 37.686  740.909   70.310  0.0000    0.0000  740.909   70.310  ?       ?       775.100 37.686  0.000000       37.68600 
1 1 1 -15 -4  5  o 560.070 25.789  382.945   34.777  368.362   44.860  404.911   55.057  546.969 34.142  571.460 40.162  -24.49133      52.71330 
1 1 1 -15 -4  6  o 579.786 25.475  410.315   35.572  428.838   46.140  383.173   55.851  590.736 32.478  554.973 41.997  35.76288       53.08988 
1 1 1 -15 -4  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -4  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -4  9  o 579.450 26.838  410.788   37.442  294.444   53.134  525.546   52.771  483.844 46.041  653.186 33.576  -169.3422      56.98408 
1 1 1 -15 -4  10 o 217.852 11.544  57.577    6.0497  57.290    10.647  57.714    7.3519  216.122 20.656  217.851 14.053  -1.728241      24.98339 
1 1 1 -15 -4  11 o 322.061 23.005  127.001   17.769  0.0000    0.0000  127.001   17.769  ?       ?       322.061 23.005  0.000000       23.00470 
1 1 1 -15 -4  12 o 305.771 16.765  113.797   12.329  126.641   17.622  101.484   17.254  321.526 22.851  287.177 25.140  34.34964       33.97338 
1 1 1 -15 -4  13 o 554.060 19.808  374.023   26.453  362.435   38.240  384.657   36.633  542.422 29.310  559.621 27.196  -17.19885      39.98327 
1 1 1 -15 -4  14 o 107.954 30.983  14.720    8.4966  14.720    8.4966  0.0000    0.0000  107.954 30.983  ?       ?       0.000000       30.98253 
1 1 1 -15 -4  15 o 457.447 18.690  255.304   20.598  314.333   28.890  194.274   29.376  506.079 23.711  395.133 31.043  110.9468       39.06272 
1 1 1 -15 -4  16 o 112.250 16.673  15.661    4.3814  5.8717    8.7342  18.953    5.0648  82.101  31.471  123.555 17.466  -41.45387      35.99249 
1 1 1 -15 -4  17 o 195.550 27.260  48.174    12.520  0.0000    0.0000  48.174    12.520  ?       ?       195.550 27.260  0.000000       27.25979 
1 1 1 -15 -4  18 o 230.854 14.648  65.129    8.1219  66.912    12.882  63.952    10.464  231.875 23.329  227.751 19.209  4.124084       30.21964 
1 1 1 -15 -4  19 o 166.828 13.464  34.087    5.3766  36.650    10.421  33.157    6.2766  169.808 26.267  164.021 16.056  5.786880       30.78544 
1 1 1 -15 -4  20 f 268.255 18.172  88.772    11.699  91.542    14.667  83.928    19.397  270.848 22.638  255.061 32.218  15.78680       39.37579 
1 1 1 -15 -4  21 o 214.749 21.436  57.763    10.965  66.050    17.003  51.862    14.348  224.987 32.221  199.616 30.758  25.37096       44.54516 
1 1 1 -15 -4  22 o 106.784 17.733  14.415    4.4112  20.910    11.600  13.317    4.7696  124.304 36.358  101.954 20.092  22.35024       41.53997 
1 1 1 -15 -4  23 o 336.372 16.959  140.042   13.728  139.809   32.677  140.092   15.128  315.066 44.171  335.516 18.751  -20.45035      47.98611 
1 1 1 -15 -4  24 o 87.147  25.010  9.9519    5.5366  56.671    42.565  9.1479    5.5840  176.727 69.001  83.977  25.392  92.75055       73.52454 
1 1 1 -15 -4  25 o 202.573 15.551  51.082    7.5473  127.175   56.074  49.678    7.6166  232.794 81.206  199.604 15.938  33.19026       82.75570 
1 1 1 -15 -4  26 o 187.575 14.015  43.713    6.3008  47.751    13.164  42.513    7.1764  187.179 30.154  184.046 16.320  3.132874       34.28695 
1 1 1 -15 -4  27 o 100.323 36.948  13.391    11.781  13.391    11.781  0.0000    0.0000  100.323 36.948  ?       ?       0.000000       36.94764 
1 1 1 -15 -4  28 o 100.485 23.574  13.688    5.6197  28.248    12.042  9.6343    6.3540  137.401 35.909  84.542  27.320  52.85906       45.12040 
1 1 1 -15 -4  29 f 39.943  18.875  -4.8618   4.7887  -17.9074  13.865  -3.0949   5.1027  61.210  29.737  44.696  20.563  16.51460       36.15444 
1 1 1 -15 -3  1  o 324.983 13.954  128.040   10.923  130.500   20.301  127.038   12.958  326.388 25.978  323.411 16.652  2.977112       30.85660 
1 1 1 -15 -3  2  o 467.102 24.111  266.030   27.098  253.453   38.818  277.986   37.847  453.171 35.770  475.425 33.182  -22.25455      48.79070 
1 1 1 -15 -3  3  o 206.306 19.961  52.118    9.8181  0.0000    0.0000  52.118    9.8181  ?       ?       206.306 19.961  0.000000       19.96134 
1 1 1 -15 -3  4  o 341.570 13.724  141.412   11.294  141.079   18.051  141.626   14.478  340.063 22.107  341.378 17.627  -1.314331      28.27367 
1 1 1 -15 -3  5  o 750.395 29.207  688.601   52.812  628.272   93.429  716.929   64.021  705.019 55.334  763.640 34.818  -58.62091      65.37713 
1 1 1 -15 -3  6  o 432.552 23.273  228.209   24.214  216.482   28.096  262.072   47.743  420.315 27.845  457.944 43.713  -37.62994      51.82811 
1 1 1 -15 -3  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -3  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -3  9  o 609.118 23.270  452.314   34.157  352.960   52.639  524.573   44.891  532.201 41.292  654.471 28.479  -122.2703      50.16058 
1 1 1 -15 -3  10 o 81.548  24.377  8.1957    5.1681  0.0000    0.0000  8.1957    5.1681  ?       ?       81.548  24.377  0.000000       24.37667 
1 1 1 -15 -3  11 o 658.631 22.584  528.924   35.857  527.699   51.171  530.105   50.261  654.392 32.491  656.157 31.823  -1.765137      45.47942 
1 1 1 -15 -3  12 o 429.763 17.158  224.538   17.767  210.478   28.472  233.505   22.737  413.423 28.705  437.380 21.599  -23.95728      35.92313 
1 1 1 -15 -3  13 o 294.490 26.826  107.071   18.863  107.071   18.863  0.0000    0.0000  294.490 26.826  ?       ?       0.000000       26.82558 
1 1 1 -15 -3  14 o 748.173 21.491  683.402   38.778  782.301   55.414  588.489   54.285  796.966 28.848  689.091 32.724  107.8753       43.62414 
1 1 1 -15 -3  15 o 264.501 12.611  84.993    8.0301  78.406    12.878  89.184    10.271  252.491 21.326  270.476 15.798  -17.98450      26.54019 
1 1 1 -15 -3  16 o 258.634 17.893  81.908    11.103  0.0000    0.0000  81.908    11.103  ?       ?       258.634 17.893  0.000000       17.89263 
1 1 1 -15 -3  17 o 245.931 17.936  74.209    10.576  72.413    17.325  75.276    13.353  239.255 30.701  246.523 22.689  -7.267654      38.17540 
1 1 1 -15 -3  18 f 99.414  21.647  12.607    5.0480  17.144    9.5232  10.835    5.9532  115.139 32.722  92.172  25.760  22.96702       41.64514 
1 1 1 -15 -3  19 o 270.694 13.000  89.346    8.4711  105.428   14.360  80.762    10.491  292.023 20.498  256.394 17.045  35.62863       26.65936 
1 1 1 -15 -3  20 o 240.470 22.913  72.385    13.141  72.385    13.141  0.0000    0.0000  240.470 22.913  ?       ?       0.000000       22.91278 
1 1 1 -15 -3  21 o 87.926  22.664  9.9903    4.8413  -1.8361   9.1962  14.525    5.6943  66.443  29.318  106.046 22.912  -39.60365      37.20893 
1 1 1 -15 -3  22 o 86.310  23.028  9.6566    4.8872  18.284    10.406  7.2151    5.5356  116.789 34.511  76.984  25.537  39.80516       42.93183 
1 1 1 -15 -3  23 o 249.092 15.982  76.749    9.5604  0.0000    0.0000  76.749    9.5604  ?       ?       249.092 15.982  0.000000       15.98208 
1 1 1 -15 -3  24 o 168.985 13.771  35.303    5.5695  34.600    12.131  35.490    6.2692  159.238 32.653  168.895 15.549  -9.657333      36.16640 
1 1 1 -15 -3  25 o 159.476 16.418  31.904    6.2309  41.247    12.255  28.647    7.2360  174.580 30.167  149.423 20.607  25.15681       36.53310 
1 1 1 -15 -3  26 o 225.138 27.983  67.814    14.882  67.814    14.882  0.0000    0.0000  225.138 27.983  ?       ?       0.000000       27.98272 
1 1 1 -15 -3  27 o 186.078 14.117  43.170    6.2945  41.183    13.282  43.746    7.1483  170.061 33.542  186.473 16.034  -16.41252      37.17710 
1 1 1 -15 -3  28 o 79.761  24.380  8.5243    5.1291  26.586    11.898  4.4020    5.6844  133.026 36.124  65.782  25.344  67.24451       44.12783 
1 1 1 -15 -2  1  o 477.143 19.128  276.502   21.990  271.987   31.211  280.951   30.987  471.690 27.528  479.565 26.871  -7.874664      38.46878 
1 1 1 -15 -2  2  o 969.294 69.588  1207.54   161.761 0.0000    0.0000  1207.54   161.761 ?       ?       969.294 69.588  0.000000       69.58840 
1 1 1 -15 -2  3  o 1067.39 47.874  1417.79   123.054 1366.72   137.163 1628.41   278.567 1043.24 54.650  1081.06 108.185 -37.81726      121.2047 
1 1 1 -15 -2  4  o 214.960 11.553  56.035    5.9734  62.373    7.5572  45.481    9.7518  226.608 13.880  192.380 21.356  34.22855       25.47020 
1 1 1 -15 -2  5  o 1092.96 42.314  1478.47   111.442 1508.05   157.945 1449.14   157.263 1090.20 60.243  1067.76 61.263  22.44531       85.92134 
1 1 1 -15 -2  6  o 328.696 27.410  132.654   21.554  132.654   21.554  0.0000    0.0000  328.696 27.410  ?       ?       0.000000       27.41016 
1 1 1 -15 -2  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -2  8  o 296.640 15.897  106.923   11.343  92.583    14.680  128.175   17.870  275.043 22.299  323.784 23.011  -48.74091      32.04258 
1 1 1 -15 -2  9  o 383.356 22.676  179.430   20.893  0.0000    0.0000  179.430   20.893  ?       ?       383.356 22.676  0.000000       22.67620 
1 1 1 -15 -2  10 o 304.341 11.934  112.240   8.7512  121.051   12.986  104.910   11.845  315.456 17.115  293.654 16.777  21.80206       23.96684 
1 1 1 -15 -2  11 o 369.216 16.008  165.600   14.235  170.721   21.239  161.423   19.182  373.513 23.675  363.508 21.959  10.00546       32.29094 
1 1 1 -15 -2  12 o 164.646 19.617  33.416    7.6445  33.416    7.6445  0.0000    0.0000  164.646 19.617  ?       ?       0.000000       19.61705 
1 1 1 -15 -2  13 o 90.096  18.502  10.225    3.8897  17.596    7.8675  7.8410    4.4748  117.468 28.117  79.157  22.408  38.31075       35.95401 
1 1 1 -15 -2  14 f 553.604 21.117  374.328   28.171  418.832   37.157  314.157   43.205  583.731 26.435  501.488 35.923  82.24344       44.60122 
1 1 1 -15 -2  15 o 560.109 27.691  387.363   37.329  0.0000    0.0000  387.363   37.329  ?       ?       560.109 27.691  0.000000       27.69104 
1 1 1 -15 -2  16 o 226.865 14.262  62.763    7.7716  51.077    21.605  64.499    8.3291  195.632 46.443  229.857 15.093  -34.22433      48.83385 
1 1 1 -15 -2  17 o 391.197 22.707  188.735   21.353  187.965   31.864  189.362   28.770  385.068 34.645  388.369 30.939  -3.300415      46.44915 
1 1 1 -15 -2  18 o 195.604 17.195  47.092    8.0374  56.009    13.673  42.385    9.9350  210.530 27.563  184.106 22.842  26.42404       35.79773 
1 1 1 -15 -2  19 o 432.125 24.423  232.522   25.375  232.522   25.375  0.0000    0.0000  432.125 24.423  ?       ?       0.000000       24.42271 
1 1 1 -15 -2  20 o 250.951 12.429  76.864    7.5066  82.132    12.428  73.838    9.4187  257.177 20.178  245.062 16.007  12.11508       25.75649 
1 1 1 -15 -2  21 o 155.056 14.000  29.617    5.1845  36.809    11.332  27.713    5.8304  168.129 28.964  149.373 16.439  18.75552       33.30376 
1 1 1 -15 -2  22 o 44.904  20.369  -2.5468   4.7816  0.0000    0.0000  -2.5468   4.7816  ?       ?       44.904  20.369  0.000000       20.36948 
1 1 1 -15 -2  23 o 274.659 15.441  93.161    10.198  100.151   16.365  88.724    13.039  280.189 24.436  265.759 20.480  14.42984       31.88398 
1 1 1 -15 -2  24 o 304.004 13.906  113.883   10.179  129.660   17.479  105.786   12.522  319.038 22.844  291.023 17.910  28.01563       29.02761 
1 1 1 -15 -2  25 o 153.777 33.053  32.966    11.906  32.966    11.906  0.0000    0.0000  153.777 33.053  ?       ?       0.000000       33.05342 
1 1 1 -15 -2  26 o 96.898  21.936  12.444    5.0117  15.995    10.889  11.489    5.6452  106.888 35.824  92.397  24.793  14.49074       43.56681 
1 1 1 -15 -2  27 o 142.236 17.702  25.851    5.9476  30.187    12.340  24.539    6.7880  143.013 35.822  136.932 21.219  6.081665       41.63512 
1 1 1 -15 -2  28 o 314.599 22.352  129.204   16.866  0.0000    0.0000  129.204   16.866  ?       ?       314.599 22.352  0.000000       22.35209 
1 1 1 -15 -1  1  o 786.319 37.718  760.877   71.394  0.0000    0.0000  760.877   71.394  ?       ?       786.319 37.718  0.000000       37.71795 
1 1 1 -15 -1  2  o 327.483 14.107  130.012   11.127  119.709   15.763  140.247   15.710  313.381 20.954  339.551 19.243  -26.16977      28.44968 
1 1 1 -15 -1  3  o 676.007 26.544  557.312   43.237  553.593   61.222  561.013   61.070  670.184 37.994  674.804 37.635  -4.619873      53.47854 
1 1 1 -15 -1  4  o 694.257 25.155  587.295   42.093  589.958   55.573  583.710   64.471  693.416 33.294  687.667 38.993  5.748779       51.27294 
1 1 1 -15 -1  5  o 410.370 20.943  204.984   20.680  204.984   20.680  0.0000    0.0000  410.370 20.943  ?       ?       0.000000       20.94264 
1 1 1 -15 -1  6  o 436.615 15.513  231.165   16.326  220.830   23.189  241.324   22.990  425.629 22.648  445.210 21.452  -19.58075      31.19538 
1 1 1 -15 -1  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 -1  8  o 149.077 13.993  27.140    4.9773  0.0000    0.0000  27.140    4.9773  ?       ?       149.077 13.993  0.000000       13.99292 
1 1 1 -15 -1  9  f 218.892 10.855  58.085    5.7184  61.577    8.8195  55.553    7.5112  224.801 16.363  213.671 14.649  11.12984       21.96206 
1 1 1 -15 -1  10 o 720.187 35.867  640.844   62.166  617.784   88.494  663.311   87.349  697.734 52.929  724.842 50.226  -27.10797      72.96696 
1 1 1 -15 -1  11 o 163.012 15.275  32.487    5.9413  37.920    7.7908  24.937    9.1846  175.733 18.648  140.346 28.088  35.38658       33.71451 
1 1 1 -15 -1  12 o 425.986 26.878  222.923   27.502  210.981   33.874  246.017   47.107  412.101 34.359  441.017 44.867  -28.91574      56.51224 
1 1 1 -15 -1  13 o 323.673 12.271  127.047   9.5714  146.699   13.222  105.412   13.873  347.336 15.809  293.663 19.682  53.67368       25.24491 
1 1 1 -15 -1  14 o 328.294 15.787  131.176   12.476  128.469   29.066  131.787   13.813  318.513 38.585  328.758 17.466  -10.24594      42.35428 
1 1 1 -15 -1  15 o 419.705 24.889  217.016   25.106  0.0000    0.0000  217.016   25.106  ?       ?       419.705 24.889  0.000000       24.88924 
1 1 1 -15 -1  16 o 521.997 18.202  332.819   22.903  336.466   33.213  329.511   31.626  521.474 26.468  516.523 25.439  4.950867       36.71134 
1 1 1 -15 -1  17 o 334.900 15.602  136.893   12.580  136.531   18.468  137.207   17.183  332.273 23.167  333.666 21.445  -1.392700      31.56863 
1 1 1 -15 -1  18 o 192.188 29.898  47.243    13.422  47.243    13.422  0.0000    0.0000  192.188 29.898  ?       ?       0.000000       29.89845 
1 1 1 -15 -1  19 o 98.581  22.310  12.480    5.1854  7.6267    9.6782  14.434    6.1413  88.054  33.275  105.743 24.532  -17.68820      41.34088 
1 1 1 -15 -1  20 f 124.908 16.106  19.419    4.7441  8.3647    10.019  22.614    5.3861  90.219  33.908  134.744 16.930  -44.52502      37.89993 
1 1 1 -15 -1  21 o 62.041  22.388  4.0948    4.2940  0.0000    0.0000  4.0948    4.2940  ?       ?       62.041  22.388  0.000000       22.38829 
1 1 1 -15 -1  22 o 153.224 13.920  28.981    5.0932  20.268    10.948  31.388    5.7539  122.141 35.204  159.193 15.154  -37.05215      38.32680 
1 1 1 -15 -1  23 o 286.057 15.136  101.014   10.416  117.063   16.145  89.574    13.631  304.278 22.130  266.394 21.374  37.88422       30.76666 
1 1 1 -15 -1  24 o 76.845  32.541  2.5057    10.435  2.5057    10.435  0.0000    0.0000  76.845  32.541  ?       ?       0.000000       32.54103 
1 1 1 -15 -1  25 o 314.798 16.456  123.700   12.463  121.957   19.808  124.842   16.035  304.038 27.275  312.766 21.363  -8.727417      34.64600 
1 1 1 -15 -1  26 o 204.902 13.495  52.081    6.6384  57.686    13.002  50.104    7.7205  208.179 26.468  199.811 16.142  8.367447       31.00214 
1 1 1 -15 -1  27 o 95.398  22.299  12.204    5.0431  0.0000    0.0000  12.204    5.0431  ?       ?       95.398  22.299  0.000000       22.29904 
1 1 1 -15 0   1  o 1603.32 70.474  3292.88   272.123 3119.70   614.449 3335.13   303.510 1330.21 197.302 1602.27 78.703  -272.0562      212.4199 
1 1 1 -15 0   2  o 1741.67 77.497  3934.67   325.046 3700.19   516.359 4088.58   418.332 1578.31 136.865 1735.62 100.262 -157.3163      169.6598 
1 1 1 -15 0   3  o 919.031 39.626  1041.23   87.713  997.564   139.876 1069.52   112.603 883.385 66.065  925.447 50.591  -42.06171      83.21059 
1 1 1 -15 0   4  o 397.639 30.211  194.163   28.785  194.163   28.785  0.0000    0.0000  397.639 30.211  ?       ?       0.000000       30.21071 
1 1 1 -15 0   5  o 783.680 33.867  753.958   63.924  743.052   102.146 760.978   81.956  767.302 55.516  783.098 43.521  -15.79559      70.54173 
1 1 1 -15 0   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 0   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 0   8  o 390.706 18.573  185.629   17.469  178.857   22.404  196.129   27.898  382.474 24.390  399.540 29.122  -17.06592      37.98670 
1 1 1 -15 0   9  o 309.327 21.381  116.872   15.869  117.516   19.487  115.604   27.342  309.248 26.351  303.815 38.114  5.433319       46.33654 
1 1 1 -15 0   10 o 832.406 36.139  856.153   72.453  854.719   80.929  861.944   162.629 829.245 40.547  794.236 86.194  35.00928       95.25497 
1 1 1 -15 0   11 o 132.146 24.748  21.984    7.6053  21.984    7.6053  0.0000    0.0000  132.146 24.748  ?       ?       0.000000       24.74774 
1 1 1 -15 0   12 o 619.524 17.352  466.401   25.927  462.268   31.854  474.513   44.630  615.690 21.463  620.883 29.861  -5.193726      36.77431 
1 1 1 -15 0   13 o 189.935 12.491  43.883    5.6961  50.889    9.8339  40.346    6.9876  203.425 20.294  181.604 16.104  21.82108       25.90758 
1 1 1 -15 0   14 o 579.130 27.782  413.599   38.730  0.0000    0.0000  413.599   38.730  ?       ?       579.130 27.782  0.000000       27.78188 
1 1 1 -15 0   15 o 433.184 17.374  228.867   18.133  235.486   28.984  224.610   23.243  436.012 27.678  427.615 22.595  8.397156       35.72918 
1 1 1 -15 0   16 o 230.621 14.278  64.885    7.9106  61.425    13.145  66.849    9.9052  221.953 24.963  233.448 17.707  -11.49483      30.60511 
1 1 1 -15 0   17 f 606.304 31.051  461.299   45.300  461.299   45.300  0.0000    0.0000  606.304 31.051  ?       ?       0.000000       31.05111 
1 1 1 -15 0   18 o 98.621  20.712  12.397    4.7743  6.9609    7.8373  15.604    6.0203  82.027  30.148  110.380 23.323  -28.35289      38.11667 
1 1 1 -15 0   19 o 259.483 16.475  82.758    10.268  67.470    17.980  90.156    12.508  227.678 33.730  269.993 19.317  -42.31499      38.86922 
1 1 1 -15 0   20 o 81.517  26.001  8.2543    5.7688  0.0000    0.0000  8.2543    5.7688  ?       ?       81.517  26.001  0.000000       26.00123 
1 1 1 -15 0   21 o 100.631 22.728  13.127    5.3908  21.158    11.521  10.876    6.0997  125.068 36.135  91.557  26.243  33.51083       44.65895 
1 1 1 -15 0   22 o 183.992 14.646  41.807    6.4520  53.028    13.821  38.680    7.2957  201.196 29.315  176.117 17.385  25.07874       34.08259 
1 1 1 -15 0   23 o 109.543 23.019  15.691    5.8940  27.697    10.459  10.105    7.1347  142.927 31.189  88.803  28.969  54.12428       42.56681 
1 1 1 -15 0   24 o 110.023 29.373  16.508    7.9483  19.307    10.918  13.352    11.594  117.302 35.513  101.998 36.790  15.30417       51.13413 
1 1 1 -15 0   25 o 264.756 15.744  87.399    10.018  85.233    15.263  89.038    13.279  255.343 25.082  264.011 21.007  -8.668304      32.71665 
1 1 1 -15 0   26 o 207.738 20.065  55.332    9.9379  0.0000    0.0000  55.332    9.9379  ?       ?       207.738 20.065  0.000000       20.06457 
1 1 1 -15 0   27 o 42.666  19.865  -3.9228   4.9782  -13.4042  11.396  -1.6867   5.5342  57.730  27.778  49.733  22.293  7.996906       35.61772 
1 1 1 -15 1   1  o 278.194 11.962  93.753    8.0153  92.458    10.676  95.426    12.134  275.863 16.100  280.045 18.043  -4.181580      24.18200 
1 1 1 -15 1   2  o 451.770 15.938  247.434   17.356  229.030   24.587  265.709   24.502  433.492 23.582  467.324 21.777  -33.83194      32.09928 
1 1 1 -15 1   3  o 690.054 33.317  584.067   55.341  584.067   55.341  0.0000    0.0000  690.054 33.317  ?       ?       0.000000       33.31717 
1 1 1 -15 1   4  o 526.203 18.088  336.037   22.944  343.769   32.577  328.427   32.319  530.839 25.494  518.745 25.888  12.09326       36.33406 
1 1 1 -15 1   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 1   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 1   7  o 323.202 14.486  126.729   11.275  136.584   16.270  117.623   15.639  334.788 20.223  310.474 20.987  24.31351       29.14539 
1 1 1 -15 1   8  f 490.648 18.480  292.502   21.851  310.164   33.811  279.835   28.634  503.193 27.942  478.621 24.865  24.57159       37.40355 
1 1 1 -15 1   9  o 551.147 19.133  369.256   25.420  341.994   36.024  396.294   35.876  528.163 28.356  569.287 26.173  -41.12408      38.58870 
1 1 1 -15 1   10 o 316.996 20.930  122.725   15.928  122.725   15.928  0.0000    0.0000  316.996 20.930  ?       ?       0.000000       20.92996 
1 1 1 -15 1   11 o 315.778 12.336  120.890   9.3863  159.078   13.864  88.573    12.754  361.829 15.910  269.201 19.761  92.62830       25.37017 
1 1 1 -15 1   12 o 200.027 10.014  48.517    4.8203  64.970    11.076  44.673    5.3539  230.191 20.133  191.762 11.619  38.42885       23.24562 
1 1 1 -15 1   13 o 403.286 20.480  198.719   19.874  0.0000    0.0000  198.719   19.874  ?       ?       403.286 20.480  0.000000       20.47970 
1 1 1 -15 1   14 o 581.847 23.459  415.296   32.886  400.927   47.186  428.868   45.858  566.353 34.676  587.039 32.484  -20.68634      47.51447 
1 1 1 -15 1   15 o 255.102 12.365  79.109    7.5924  84.519    11.800  75.287    9.9180  262.542 18.740  248.134 16.652  14.40800       25.06970 
1 1 1 -15 1   16 o 577.435 34.352  420.575   47.672  420.575   47.672  0.0000    0.0000  577.435 34.352  ?       ?       0.000000       34.35158 
1 1 1 -15 1   17 o 77.786  22.884  7.5919    4.5839  14.918    8.6620  4.7423    5.4024  107.798 31.387  68.414  25.049  39.38317       40.15740 
1 1 1 -15 1   18 o 89.347  20.247  10.203    4.2661  13.312    7.7299  8.8409    5.1157  101.745 29.658  83.451  24.069  18.29418       38.19534 
1 1 1 -15 1   19 f 102.030 24.706  13.492    6.0202  0.0000    0.0000  13.492    6.0202  ?       ?       102.030 24.706  0.000000       24.70630 
1 1 1 -15 1   20 o 53.003  21.917  1.1258    4.5664  9.3187    9.0126  -1.7038   5.2965  90.397  32.459  49.592  22.047  40.80534       39.23814 
1 1 1 -15 1   21 o 140.528 19.369  24.903    6.3966  26.877    11.530  24.025    7.6884  140.777 34.254  136.414 24.233  4.363327       41.95939 
1 1 1 -15 1   22 o 298.592 23.033  112.947   16.475  114.187   22.143  111.409   24.659  294.251 31.668  286.841 36.429  7.410248       48.26953 
1 1 1 -15 1   23 o 256.854 24.984  85.073    15.297  78.668    19.571  95.132    24.525  240.044 34.783  259.281 40.503  -19.23752      53.38864 
1 1 1 -15 1   24 o 370.776 22.615  175.934   20.147  172.946   30.736  178.185   26.679  351.942 36.713  364.787 30.574  -12.84479      47.77653 
1 1 1 -15 1   25 o 162.036 19.371  33.558    7.4277  0.0000    0.0000  33.558    7.4277  ?       ?       162.036 19.371  0.000000       19.37060 
1 1 1 -15 1   26 o 196.764 15.204  48.511    7.1666  54.898    15.455  46.761    8.0889  196.500 33.795  191.954 17.652  4.546204       38.12775 
1 1 1 -15 1   27 o 216.062 15.510  58.618    8.0364  61.745    17.270  57.754    9.0794  205.779 36.077  213.161 17.805  -7.382599      40.23117 
1 1 1 -15 2   1  o 1025.98 40.001  1297.02   98.892  1262.26   139.892 1331.73   139.816 1000.90 58.142  1029.37 56.477  -28.46375      81.05710 
1 1 1 -15 2   2  o 298.849 25.216  109.406   18.024  109.406   18.024  0.0000    0.0000  298.849 25.216  ?       ?       0.000000       25.21606 
1 1 1 -15 2   3  o 813.701 40.221  817.464   78.769  775.950   111.520 858.794   111.272 782.472 59.480  825.467 56.169  -42.99438      81.80975 
1 1 1 -15 2   4  o 603.370 25.984  444.136   37.762  337.819   60.444  512.201   48.362  518.914 48.821  646.608 31.071  -127.6936      57.86975 
1 1 1 -15 2   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 2   6  o 341.615 16.379  141.724   13.469  129.896   31.632  144.343   14.886  321.649 41.716  344.557 17.958  -22.90851      45.41705 
1 1 1 -15 2   7  o 465.126 16.414  262.505   18.403  275.172   26.181  250.135   25.873  475.088 22.894  452.733 23.754  22.35495       32.99077 
1 1 1 -15 2   8  o 350.705 13.190  149.075   11.148  159.490   15.982  139.207   15.557  362.095 18.342  338.106 19.137  23.98846       26.50771 
1 1 1 -15 2   9  o 459.301 27.967  258.827   30.865  258.827   30.865  0.0000    0.0000  459.301 27.967  ?       ?       0.000000       27.96717 
1 1 1 -15 2   10 o 250.143 11.270  75.853    6.7888  94.777    10.126  60.401    9.1500  279.244 15.075  222.461 17.170  56.78300       22.84864 
1 1 1 -15 2   11 o 656.138 23.937  526.095   37.855  542.857   50.102  503.799   57.785  663.650 31.359  636.311 37.785  27.33917       49.10342 
1 1 1 -15 2   12 f 383.310 20.018  179.361   18.460  0.0000    0.0000  179.361   18.460  ?       ?       383.310 20.018  0.000000       20.01793 
1 1 1 -15 2   13 o 791.891 28.340  772.875   54.093  802.002   71.572  734.075   82.607  800.850 37.119  759.754 45.241  41.09528       58.51984 
1 1 1 -15 2   14 o 177.135 12.850  38.251    5.4577  44.678    8.7297  34.127    6.9928  190.442 19.251  166.493 17.666  23.94862       26.12864 
1 1 1 -15 2   15 o 149.939 17.265  27.754    6.1356  25.583    9.7205  29.193    7.9107  141.105 29.486  152.794 22.085  -11.68942      36.83964 
1 1 1 -15 2   16 o 683.728 27.486  581.194   45.279  581.574   55.568  580.444   78.108  678.748 34.019  662.612 49.177  16.13678       59.79704 
1 1 1 -15 2   17 o 65.939  23.170  4.7784    4.5700  3.9874    8.8003  5.0705    5.3476  77.229  30.983  69.331  24.989  7.898018       39.80407 
1 1 1 -15 2   18 o 165.648 18.550  34.103    7.2913  0.0000    0.0000  34.103    7.2913  ?       ?       165.648 18.550  0.000000       18.55044 
1 1 1 -15 2   19 o 89.116  22.196  10.242    4.7573  8.9544    10.545  10.571    5.3305  92.732  34.801  90.450  24.012  2.281868       42.28112 
1 1 1 -15 2   20 o 40.659  18.441  -2.1516   3.9175  2.8637    6.4044  -5.1502   4.9520  65.628  26.395  41.150  19.369  24.47786       32.73911 
1 1 1 -15 2   21 o 199.925 12.641  49.027    6.0701  48.444    9.2245  49.472    8.0613  196.528 19.707  199.607 16.887  -3.079285      25.95264 
1 1 1 -15 2   22 o 141.661 29.376  26.858    9.7169  26.858    9.7169  0.0000    0.0000  141.661 29.376  ?       ?       0.000000       29.37644 
1 1 1 -15 2   23 o 280.946 17.399  98.573    11.743  107.051   16.465  89.794    16.754  288.697 23.835  262.161 26.851  26.53613       35.90375 
1 1 1 -15 2   24 o 179.931 19.918  41.288    8.5077  46.178    16.542  39.529    9.9204  177.731 39.569  173.816 24.304  3.914627       46.43676 
1 1 1 -15 2   25 o 142.097 23.073  26.571    7.6441  38.501    20.713  24.690    8.2247  152.187 49.338  135.366 26.113  16.82150       55.82204 
1 1 1 -15 2   26 o 70.603  25.965  5.7248    5.8149  -3.2285   11.637  8.7043    6.7131  69.797  31.707  81.984  28.122  -12.18671      42.38166 
1 1 1 -15 3   1  o 580.333 28.299  411.486   39.529  411.486   39.529  0.0000    0.0000  580.333 28.299  ?       ?       0.000000       28.29889 
1 1 1 -15 3   2  o 618.024 21.009  464.147   31.302  458.598   44.275  469.693   44.260  612.194 30.048  619.676 29.671  -7.481384      42.22815 
1 1 1 -15 3   3  o 52.129  18.470  2.8464    2.9086  1.7428    3.9489  4.1551    4.3002  52.519  20.859  63.108  22.448  -10.58860      30.64285 
1 1 1 -15 3   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 3   5  o 656.833 37.542  532.529   59.285  0.0000    0.0000  532.529   59.285  ?       ?       656.833 37.542  0.000000       37.54218 
1 1 1 -15 3   6  o 454.833 20.764  251.778   22.740  252.165   29.220  251.184   36.213  453.958 26.781  451.371 33.469  2.587128       42.86493 
1 1 1 -15 3   7  o 284.604 17.571  98.598    12.014  91.378    17.203  105.471   16.786  272.462 26.487  293.388 23.905  -20.92676      35.67896 
1 1 1 -15 3   8  o 344.519 28.291  146.035   23.324  146.035   23.324  0.0000    0.0000  344.519 28.291  ?       ?       0.000000       28.29068 
1 1 1 -15 3   9  o 426.265 14.975  220.440   15.387  276.769   22.196  168.324   21.350  476.939 19.317  370.862 23.974  106.0773       30.78769 
1 1 1 -15 3   10 o 608.189 22.445  451.250   32.900  458.843   43.539  441.144   50.232  610.931 29.607  596.857 35.014  14.07343       45.85357 
1 1 1 -15 3   11 o 175.386 16.289  37.648    6.8183  0.0000    0.0000  37.648    6.8183  ?       ?       175.386 16.289  0.000000       16.28908 
1 1 1 -15 3   12 o 414.004 15.189  208.281   15.156  199.351   21.611  216.924   21.261  403.475 22.273  421.267 20.970  -17.79208      30.59144 
1 1 1 -15 3   13 o 464.113 19.175  263.000   21.439  261.368   30.583  264.577   30.062  459.859 27.675  462.936 27.015  -3.077026      38.67485 
1 1 1 -15 3   14 o 202.673 14.923  50.188    7.2509  52.624    9.2335  46.270    11.711  206.870 18.689  192.193 25.898  14.67618       31.93714 
1 1 1 -15 3   15 f 417.912 27.200  217.142   27.294  217.142   27.294  0.0000    0.0000  417.912 27.200  ?       ?       0.000000       27.19965 
1 1 1 -15 3   16 o 128.611 17.153  20.547    5.1932  31.297    9.2564  15.609    6.2736  157.183 25.247  110.356 24.214  46.82703       34.98180 
1 1 1 -15 3   17 o 163.812 14.871  32.992    5.8173  19.324    10.802  38.576    6.9041  121.427 34.959  176.922 16.349  -55.49485      38.59327 
1 1 1 -15 3   18 o 87.842  24.588  9.9070    5.4194  0.0000    0.0000  9.9070    5.4194  ?       ?       87.842  24.588  0.000000       24.58818 
1 1 1 -15 3   19 o 61.452  22.795  3.7422    4.4984  2.4988    8.2734  4.2641    5.3599  71.505  29.528  66.223  24.819  5.282547       38.57306 
1 1 1 -15 3   20 o 222.546 12.593  60.644    6.7382  55.841    10.488  64.021    8.7932  210.910 20.870  227.670 16.102  -16.75970      26.35947 
1 1 1 -15 3   21 o 112.948 26.323  16.860    7.0445  16.860    7.0445  0.0000    0.0000  112.948 26.323  ?       ?       0.000000       26.32289 
1 1 1 -15 3   22 o 99.567  19.794  12.805    4.5905  13.919    7.3975  12.107    5.8539  101.869 28.802  95.603  25.062  6.266693       38.17951 
1 1 1 -15 3   23 o 234.994 12.849  68.044    7.2618  53.589    10.923  79.495    9.7216  204.121 22.539  252.664 16.020  -48.54315      27.65236 
1 1 1 -15 3   24 o 64.380  25.392  3.5702    5.8139  0.0000    0.0000  3.5702    5.8139  ?       ?       64.380  25.392  0.000000       25.39161 
1 1 1 -15 3   25 o 114.601 19.376  17.046    5.1698  36.600    9.4853  8.7825    6.1662  166.221 24.359  81.877  26.944  84.34484       36.32255 
1 1 1 -15 4   1  o 808.957 57.749  826.794   112.044 826.794   112.044 0.0000    0.0000  808.957 57.749  ?       ?       0.000000       57.74935 
1 1 1 -15 4   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 4   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 4   4  o 438.538 26.401  235.178   27.822  0.0000    0.0000  235.178   27.822  ?       ?       438.538 26.401  0.000000       26.40052 
1 1 1 -15 4   5  o 289.000 13.709  101.313   9.5374  106.761   13.658  96.128    13.324  296.008 19.216  280.734 19.786  15.27420       27.58117 
1 1 1 -15 4   6  o 314.171 14.167  119.740   10.718  118.034   15.107  121.470   15.208  311.118 20.222  315.658 20.060  -4.540100      28.48434 
1 1 1 -15 4   7  o 585.273 33.824  422.173   47.589  422.173   47.589  0.0000    0.0000  585.273 33.824  ?       ?       0.000000       33.82397 
1 1 1 -15 4   8  o 235.059 12.451  67.054    7.0408  75.032    9.9351  59.005    9.9795  248.191 16.678  219.627 19.008  28.56425       25.28716 
1 1 1 -15 4   9  o 264.564 13.771  85.004    8.7656  83.520    12.909  86.274    11.941  261.253 20.634  265.864 18.723  -4.610901      27.86230 
1 1 1 -15 4   10 o 451.909 22.970  249.693   24.978  0.0000    0.0000  249.693   24.978  ?       ?       451.909 22.970  0.000000       22.96963 
1 1 1 -15 4   11 o 352.387 13.546  150.723   11.502  148.583   16.469  152.761   16.072  348.821 19.635  353.857 18.882  -5.035614      27.24068 
1 1 1 -15 4   12 o 166.260 13.683  33.749    5.4435  19.016    8.1259  45.742    7.3318  121.931 28.171  193.416 15.840  -71.48496      32.31878 
1 1 1 -15 4   13 o 171.762 14.097  36.055    5.7943  32.034    8.3323  39.821    8.0632  160.322 22.116  179.742 18.862  -19.42032      29.06696 
1 1 1 -15 4   14 o 208.796 20.574  53.858    10.236  53.858    10.236  0.0000    0.0000  208.796 20.574  ?       ?       0.000000       20.57405 
1 1 1 -15 4   15 o 126.021 18.184  19.795    5.3725  20.924    7.2617  18.429    7.9855  128.223 24.348  119.467 28.152  8.755302       37.22031 
1 1 1 -15 4   16 f 404.811 22.437  202.795   21.842  213.051   31.171  192.900   30.616  410.010 31.737  389.359 32.877  20.65009       45.69633 
1 1 1 -15 4   17 o 250.691 39.558  83.453    23.148  0.0000    0.0000  83.453    23.148  ?       ?       250.691 39.558  0.000000       39.55753 
1 1 1 -15 4   18 o 99.382  21.596  12.695    5.0332  8.5400    7.8332  15.617    6.5687  86.115  30.328  109.630 25.328  -23.51484      39.51306 
1 1 1 -15 4   19 o 217.853 16.080  58.571    8.3976  38.636    14.004  69.765    10.494  169.391 35.387  237.062 18.481  -67.67128      39.92231 
1 1 1 -15 4   20 o 93.496  32.742  10.596    9.1209  10.596    9.1209  0.0000    0.0000  93.496  32.742  ?       ?       0.000000       32.74186 
1 1 1 -15 4   21 o 313.274 15.908  121.393   11.992  114.983   17.469  127.105   16.491  300.097 24.320  317.369 21.653  -17.27213      32.56239 
1 1 1 -15 4   22 o 83.012  23.538  9.0380    4.9332  14.121    7.7361  5.5544    6.4042  102.229 29.632  72.503  27.139  29.72593       40.18177 
1 1 1 -15 4   23 o 207.348 19.818  54.621    9.8000  0.0000    0.0000  54.621    9.8000  ?       ?       207.348 19.818  0.000000       19.81787 
1 1 1 -15 4   24 o 216.138 14.026  58.037    7.2796  52.765    10.141  63.643    10.457  202.496 21.049  223.457 19.580  -20.96114      28.74837 
1 1 1 -15 4   25 f 187.726 20.373  45.404    9.0854  32.051    16.878  50.852    10.781  141.589 44.388  197.072 23.096  -55.48334      50.03712 
1 1 1 -15 5   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 5   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -15 5   3  o 321.638 17.895  125.805   13.841  0.0000    0.0000  125.805   13.841  ?       ?       321.638 17.895  0.000000       17.89543 
1 1 1 -15 5   4  o 1013.29 33.957  1260.85   82.952  1241.46   117.325 1280.23   117.299 996.419 48.921  1012.45 48.126  -16.03479      68.62529 
1 1 1 -15 5   5  o 398.255 14.557  192.305   13.973  202.001   19.794  182.673   19.728  407.371 20.190  387.175 21.186  20.19556       29.26535 
1 1 1 -15 5   6  o 660.794 32.249  536.722   51.293  536.722   51.293  0.0000    0.0000  660.794 32.249  ?       ?       0.000000       32.24949 
1 1 1 -15 5   7  o 361.120 14.746  158.236   12.829  169.033   18.126  147.399   18.159  372.427 20.235  347.436 21.759  24.99048       29.71375 
1 1 1 -15 5   8  f 394.850 21.064  190.185   20.007  220.623   28.498  160.600   28.095  423.726 28.015  360.007 32.681  63.71976       43.04505 
1 1 1 -15 5   9  o 703.872 34.031  612.609   57.659  0.0000    0.0000  612.609   57.659  ?       ?       703.872 34.031  0.000000       34.03133 
1 1 1 -15 5   10 o 909.900 35.370  1027.50   77.549  1037.22   134.422 1022.65   94.942  888.299 63.091  901.246 43.766  -12.94757      76.78459 
1 1 1 -15 5   11 f 104.875 17.436  13.725    4.2597  9.9584    6.1902  17.113    5.8708  89.467  26.663  116.595 21.653  -27.12885      34.34779 
1 1 1 -15 5   12 o 342.265 13.798  142.387   11.378  140.294   16.023  144.515   16.159  338.533 19.690  343.635 19.559  -5.102600      27.75338 
1 1 1 -15 5   13 o 345.993 23.424  147.662   19.451  147.662   19.451  0.0000    0.0000  345.993 23.424  ?       ?       0.000000       23.42372 
1 1 1 -15 5   14 o 235.187 14.940  67.573    8.4390  60.250    11.964  74.823    11.905  220.231 22.833  246.368 20.192  -26.13669      30.48103 
1 1 1 -15 5   15 o 342.966 20.541  144.980   16.930  132.219   24.073  157.468   23.815  323.109 31.251  354.392 28.064  -31.28333      42.00196 
1 1 1 -15 5   16 o 378.160 25.024  178.599   22.718  0.0000    0.0000  178.599   22.718  ?       ?       378.160 25.024  0.000000       25.02404 
1 1 1 -15 5   17 o 71.882  24.291  6.0675    5.0060  7.6384    7.1912  4.5905    6.9729  82.153  29.048  72.570  28.040  9.582306       40.37344 
1 1 1 -15 5   18 o 156.721 14.851  30.315    5.5522  34.650    7.8932  26.070    7.8114  166.227 20.075  142.842 23.465  23.38513       30.88058 
1 1 1 -15 5   19 o 330.497 20.076  136.111   15.943  136.111   15.943  0.0000    0.0000  330.497 20.076  ?       ?       0.000000       20.07587 
1 1 1 -15 5   20 o 403.062 17.911  201.647   17.385  199.613   25.430  203.432   23.821  394.345 26.871  399.872 24.797  -5.527283      36.56462 
1 1 1 -15 5   21 o 174.419 15.083  37.777    6.2889  49.273    10.490  31.326    7.8576  196.250 22.549  156.490 21.355  39.76028       31.05618 
1 1 1 -15 5   22 o 97.920  25.648  12.834    6.1343  0.0000    0.0000  12.834    6.1343  ?       ?       97.920  25.648  0.000000       25.64821 
1 1 1 -15 5   23 o 183.175 13.387  41.572    5.8792  44.189    9.4785  39.936    7.4952  185.210 21.603  177.825 17.693  7.385178       27.92383 
1 1 1 -15 5   24 f 245.756 13.443  74.860    7.9458  71.723    12.998  76.731    10.040  234.577 23.257  246.945 16.944  -12.36719      28.77436 
1 1 1 -15 6   1  o 182.275 12.810  40.391    5.6010  33.623    6.5632  58.532    10.746  165.767 16.624  218.631 20.601  -52.86319      26.47157 
1 1 1 -15 6   2  o 342.082 27.899  143.676   22.841  0.0000    0.0000  143.676   22.841  ?       ?       342.082 27.899  0.000000       27.89931 
1 1 1 -15 6   3  o 672.904 26.802  552.959   43.453  537.791   61.462  568.117   61.443  659.457 38.776  678.305 37.668  -18.84735      54.05984 
1 1 1 -15 6   4  o 113.421 14.611  15.832    3.9079  13.836    5.2959  18.219    5.7905  104.800 21.648  120.827 20.588  -16.02729      29.87475 
1 1 1 -15 6   5  o 101.133 17.838  12.769    4.1962  7.8381    5.2529  21.466    6.9760  80.244  24.700  130.968 22.896  -50.72324      33.67944 
1 1 1 -15 6   6  o 438.596 20.415  234.271   21.558  229.904   23.872  253.579   50.192  433.993 22.864  448.161 47.092  -14.16861      52.34906 
1 1 1 -15 6   7  o 257.674 16.817  80.878    10.404  97.275    14.942  65.444    14.496  281.833 22.137  229.961 26.601  51.87207       34.60724 
1 1 1 -15 6   8  o 297.005 15.502  107.252   11.077  85.648    25.560  112.248   12.292  259.017 42.336  303.671 16.832  -44.65451      45.55904 
1 1 1 -15 6   9  o 158.825 16.870  30.970    6.3700  0.0000    0.0000  30.970    6.3700  ?       ?       158.825 16.870  0.000000       16.87048 
1 1 1 -15 6   10 o 486.707 18.337  288.625   21.509  298.920   28.443  274.877   32.870  493.726 23.934  471.672 29.006  22.05371       37.60513 
1 1 1 -15 6   11 o 246.784 13.108  74.064    7.7818  82.401    11.849  67.742    10.319  259.318 19.060  235.132 18.323  24.18631       26.43871 
1 1 1 -15 6   12 o 325.630 23.130  130.725   18.066  130.725   18.066  0.0000    0.0000  325.630 23.130  ?       ?       0.000000       23.13035 
1 1 1 -15 6   13 o 234.341 17.963  67.413    10.085  71.806    14.229  62.978    14.297  240.115 24.906  224.106 26.966  16.00888       36.70842 
1 1 1 -15 6   14 o 161.409 16.200  32.087    6.2274  22.807    8.9801  40.684    8.6433  132.862 28.827  181.068 20.111  -48.20677      35.14866 
1 1 1 -15 6   15 o 371.151 24.253  171.496   21.613  0.0000    0.0000  171.496   21.613  ?       ?       371.151 24.253  0.000000       24.25313 
1 1 1 -15 6   16 o 201.330 13.028  49.573    6.2984  39.196    8.7970  60.486    9.0219  176.979 20.998  221.526 16.999  -44.54643      27.01604 
1 1 1 -15 6   17 o 173.060 14.071  36.813    5.8282  31.386    8.2916  42.113    8.1939  157.461 22.446  183.977 18.708  -26.51622      29.22011 
1 1 1 -15 6   18 o 74.186  28.813  4.8442    7.3909  4.8442    7.3909  0.0000    0.0000  74.186  28.813  ?       ?       0.000000       28.81267 
1 1 1 -15 6   19 o 385.671 17.725  184.291   16.460  197.705   23.508  171.389   23.055  394.710 24.794  366.338 26.241  28.37247       36.10218 
1 1 1 -15 6   20 o 69.484  26.245  4.8252    6.0189  3.6032    7.5712  6.9236    9.9214  70.921  28.637  85.091  33.287  -14.17065      43.91013 
1 1 1 -15 6   21 o 95.249  28.909  12.098    7.2285  0.0000    0.0000  12.098    7.2285  ?       ?       95.249  28.909  0.000000       28.90900 
1 1 1 -15 6   22 o 108.224 23.792  15.549    6.0466  20.568    10.023  12.679    7.5814  121.010 33.277  96.902  29.645  24.10860       44.56674 
1 1 1 -15 6   23 o 51.145  21.990  0.1653    4.8964  4.0285    7.5803  -2.6005   6.4139  70.885  28.643  52.352  23.685  18.53365       37.16750 
1 1 1 -15 6   24 o 142.504 26.719  27.481    8.8548  27.481    8.8548  0.0000    0.0000  142.504 26.719  ?       ?       0.000000       26.71914 
1 1 1 -15 7   1  o 117.815 26.649  17.583    7.4018  0.0000    0.0000  17.583    7.4018  ?       ?       117.815 26.649  0.000000       26.64897 
1 1 1 -15 7   2  o 484.875 22.121  286.356   25.827  260.899   41.518  302.426   32.986  458.794 37.819  497.108 27.594  -38.31381      46.81548 
1 1 1 -15 7   3  o 640.161 25.770  500.316   39.747  517.511   56.269  483.194   56.151  647.604 36.133  625.224 37.371  22.38025       51.98234 
1 1 1 -15 7   4  o 589.092 23.995  423.304   34.055  426.435   48.238  420.193   48.085  588.173 34.117  583.785 34.268  4.388306       48.35533 
1 1 1 -15 7   5  o 355.362 22.638  154.314   19.321  154.314   19.321  0.0000    0.0000  355.362 22.638  ?       ?       0.000000       22.63800 
1 1 1 -15 7   6  o 137.523 17.404  23.309    5.6491  32.180    8.2676  15.541    7.7370  161.186 21.804  110.632 28.719  50.55455       36.05847 
1 1 1 -15 7   7  o 467.707 17.803  266.011   20.065  269.409   30.861  263.523   26.410  468.350 27.413  464.212 23.643  4.138702       36.20039 
1 1 1 -15 7   8  o 315.263 18.211  121.200   13.802  0.0000    0.0000  121.200   13.802  ?       ?       315.263 18.211  0.000000       18.21072 
1 1 1 -15 7   9  o 74.956  20.570  7.0640    3.8344  6.9553    5.2522  7.1880    5.6110  76.554  24.846  78.175  25.701  -1.621361      35.74733 
1 1 1 -15 7   10 o 496.720 23.307  302.785   27.872  288.987   35.686  324.370   44.632  482.306 30.808  508.180 36.625  -25.87372      47.85934 
1 1 1 -15 7   11 o 126.717 25.181  20.416    7.4320  20.416    7.4320  0.0000    0.0000  126.717 25.181  ?       ?       0.000000       25.18112 
1 1 1 -15 7   12 o 188.635 15.741  43.607    7.1034  57.480    11.576  35.229    8.9963  215.235 22.615  167.916 22.778  47.31950       32.09851 
1 1 1 -15 7   13 o 79.458  23.062  7.9432    4.6830  4.8217    6.1566  12.229    7.2139  71.112  26.611  98.081  28.668  -26.96947      39.11476 
1 1 1 -15 7   14 o 100.844 30.651  12.925    8.1220  0.0000    0.0000  12.925    8.1220  ?       ?       100.844 30.651  0.000000       30.65103 
1 1 1 -15 7   15 o 157.378 15.315  30.533    5.7455  33.478    7.4470  26.202    9.0308  163.940 19.177  142.484 27.246  21.45616       33.31832 
1 1 1 -15 7   16 o 114.490 23.464  16.874    6.2674  14.535    8.4979  19.664    9.2807  105.683 31.176  121.961 31.349  -16.27792      44.21202 
1 1 1 -15 7   17 o 343.178 20.848  146.679   17.191  142.401   19.978  158.886   33.748  335.988 24.804  342.268 41.701  -6.279480      48.52046 
1 1 1 -15 7   18 o 96.565  27.682  12.217    6.7864  8.4009    7.3639  33.723    17.483  84.235  29.425  153.583 44.554  -69.34800      53.39393 
1 1 1 -15 7   19 o 185.658 15.673  42.760    6.9593  42.457    9.6611  43.087    10.033  182.497 22.397  183.535 23.158  -1.038589      32.21671 
1 1 1 -15 7   20 o 53.252  24.706  -5.5910   7.5944  0.0000    0.0000  -5.5910   7.5944  ?       ?       53.252  24.706  0.000000       24.70605 
1 1 1 -15 7   21 o 147.758 16.310  27.407    5.7215  25.854    7.9066  29.114    8.2900  140.345 24.210  149.302 23.797  -8.957626      33.94719 
1 1 1 -15 7   22 f 368.137 22.544  174.286   19.940  166.634   28.819  181.314   27.618  345.508 35.034  364.946 31.659  -19.43790      47.21913 
1 1 1 -15 7   23 o 88.031  27.184  10.401    6.3564  12.866    9.5299  8.4260    8.5314  97.554  33.505  84.260  31.366  13.29440       45.89587 
1 1 1 -15 8   1  o 255.741 15.913  79.544    9.7763  80.747    15.529  78.754    12.583  256.207 25.441  253.805 20.715  2.402893       32.80803 
1 1 1 -15 8   2  o 485.516 20.396  286.825   23.854  288.887   33.772  284.772   33.698  485.320 28.955  481.800 29.106  3.519775       41.05587 
1 1 1 -15 8   3  o 714.534 28.391  625.046   48.879  634.637   69.166  615.477   69.086  715.012 40.230  703.811 40.834  11.20105       57.32269 
1 1 1 -15 8   4  o 412.460 24.575  208.120   24.361  208.120   24.361  0.0000    0.0000  412.460 24.575  ?       ?       0.000000       24.57535 
1 1 1 -15 8   5  o 345.713 16.377  145.274   13.630  156.366   21.655  137.997   17.540  357.043 25.286  336.031 21.737  21.01187       33.34495 
1 1 1 -15 8   6  o 537.775 18.845  351.886   24.429  361.040   34.547  342.732   34.549  542.667 26.449  528.471 27.170  14.19617       37.91774 
1 1 1 -15 8   7  o 297.847 17.987  108.202   12.874  0.0000    0.0000  108.202   12.874  ?       ?       297.847 17.987  0.000000       17.98728 
1 1 1 -15 8   8  o 312.700 13.967  118.810   10.517  128.034   14.176  107.516   15.686  323.914 18.201  295.944 22.114  27.97061       28.64063 
1 1 1 -15 8   9  o 375.871 21.263  173.123   19.216  162.460   27.331  183.547   27.023  360.788 31.699  384.522 29.331  -23.73474      43.18747 
1 1 1 -15 8   10 o 444.094 26.448  243.844   28.228  243.844   28.228  0.0000    0.0000  444.094 26.448  ?       ?       0.000000       26.44811 
1 1 1 -15 8   11 o 480.830 17.339  282.246   20.095  302.992   28.555  261.891   28.285  495.731 23.930  460.117 25.563  35.61343       35.01598 
1 1 1 -15 8   12 o 362.130 16.308  160.215   14.221  161.725   20.220  158.738   20.004  361.611 23.285  358.254 23.254  3.357117       32.90788 
1 1 1 -15 8   13 o 75.936  27.214  6.2133    6.3323  0.0000    0.0000  6.2133    6.3323  ?       ?       75.936  27.214  0.000000       27.21440 
1 1 1 -15 8   14 o 294.133 18.791  106.690   13.274  121.589   18.999  92.482    18.553  311.399 25.494  269.840 28.931  41.55887       38.56108 
1 1 1 -15 8   15 o 266.653 15.182  87.205    9.7333  101.228   14.139  74.575    13.419  285.510 20.652  243.969 23.056  41.54002       30.95321 
1 1 1 -15 8   16 o 50.040  21.719  -0.5323   4.8658  -5.4321   6.5639  5.4445    7.2495  49.271  22.897  75.573  28.744  -26.30234      36.74859 
1 1 1 -15 8   17 o 282.495 18.433  99.057    12.503  99.057    12.503  0.0000    0.0000  282.495 18.433  ?       ?       0.000000       18.43337 
1 1 1 -15 8   18 o 155.902 14.365  30.073    5.3460  36.236    7.3768  23.256    7.7585  170.062 18.252  133.562 24.979  36.50020       30.93726 
1 1 1 -15 8   19 o 278.307 23.376  98.863    15.561  88.522    26.677  104.196   19.158  244.649 46.872  282.126 28.518  -37.47707      54.86602 
1 1 1 -15 8   20 o 83.362  28.682  8.6358    6.9845  22.004    10.957  -0.5146   9.0651  125.119 34.940  67.034  29.359  58.08495       45.63690 
1 1 1 -15 8   21 o 213.935 15.340  57.026    7.8702  50.682    9.8966  67.943    12.981  198.973 20.914  228.796 23.850  -29.82297      31.72151 
1 1 1 -15 8   22 o 101.341 24.447  13.810    5.9117  9.4763    7.4182  21.353    9.7863  85.843  29.558  122.799 32.506  -36.95544      43.93510 
1 1 1 -15 9   1  o 875.454 31.919  940.987   67.350  973.757   103.278 916.739   88.839  880.833 48.756  858.227 43.014  22.60565       65.01814 
1 1 1 -15 9   2  o 731.180 26.646  653.597   46.957  675.015   72.081  637.806   61.893  736.969 40.670  718.651 35.786  18.31775       54.17270 
1 1 1 -15 9   3  o 623.523 45.949  488.464   68.683  488.464   68.683  0.0000    0.0000  623.523 45.949  ?       ?       0.000000       45.94925 
1 1 1 -15 9   4  o 314.560 16.015  120.303   12.122  173.307   22.310  98.099    14.440  376.048 24.711  283.136 21.281  92.91190       32.61164 
1 1 1 -15 9   5  o 116.542 15.189  16.744    4.1721  16.228    5.8634  17.273    5.9377  113.492 22.195  117.245 21.779  -3.753433      31.09533 
1 1 1 -15 9   6  o 311.940 18.372  118.717   13.775  0.0000    0.0000  118.717   13.775  ?       ?       311.940 18.372  0.000000       18.37218 
1 1 1 -15 9   7  o 336.895 16.548  138.234   13.418  149.269   19.368  128.049   18.607  348.673 23.140  322.598 24.064  26.07483       33.38496 
1 1 1 -15 9   8  o 231.574 18.537  65.736    10.277  69.849    14.996  62.094    14.113  236.886 26.685  223.176 26.723  13.70943       37.76556 
1 1 1 -15 9   9  o 198.939 22.331  49.065    10.541  49.065    10.541  0.0000    0.0000  198.939 22.331  ?       ?       0.000000       22.33139 
1 1 1 -15 9   10 o 374.497 17.365  171.357   15.657  173.090   19.221  167.939   26.993  375.259 21.303  366.056 30.830  9.203217       37.47425 
1 1 1 -15 9   11 o 282.200 18.753  97.820    12.704  100.156   18.302  95.649    17.648  282.950 27.123  276.584 26.763  6.365448       38.10413 
1 1 1 -15 9   12 o 164.123 22.154  33.763    8.5542  0.0000    0.0000  33.763    8.5542  ?       ?       164.123 22.154  0.000000       22.15399 
1 1 1 -15 9   13 o 287.302 15.907  101.177   10.990  105.478   17.109  98.156    14.340  290.339 24.641  281.287 21.274  9.051666       32.55404 
1 1 1 -15 9   14 o 111.768 17.850  15.702    4.6545  17.277    7.0519  14.486    6.1957  115.388 25.946  105.773 24.711  9.615387       35.83031 
1 1 1 -15 9   15 o 73.467  23.248  6.6689    4.6195  3.2808    6.5286  10.066    6.5374  67.327  26.794  89.075  27.579  -21.74780      38.45149 
1 1 1 -15 9   16 o 271.459 22.525  92.645    14.629  92.645    14.629  0.0000    0.0000  271.459 22.525  ?       ?       0.000000       22.52506 
1 1 1 -15 9   17 o 135.633 21.149  23.475    6.6994  23.002    9.1046  24.034    9.8933  131.300 29.449  133.628 31.231  -2.327942      42.92571 
1 1 1 -15 9   18 o 79.702  25.607  8.0376    5.5875  22.631    10.523  2.3076    6.5939  128.167 33.603  64.342  26.443  63.82546       42.75993 
1 1 1 -15 9   19 o 264.676 22.234  89.273    14.076  0.0000    0.0000  89.273    14.076  ?       ?       264.676 22.234  0.000000       22.23411 
1 1 1 -15 9   20 o 69.323  25.171  5.4062    5.4387  4.1864    7.2767  6.9499    8.1862  70.851  28.258  80.381  30.551  -9.530449      41.61557 
1 1 1 -15 9   21 o 310.137 17.121  120.593   12.769  136.033   17.765  104.090   18.367  324.880 22.795  279.984 27.527  44.89594       35.73991 
1 1 1 -15 10  1  o 428.754 18.433  223.583   19.036  223.669   26.764  223.496   27.080  427.242 26.072  426.996 26.398  0.2459717      37.10249 
1 1 1 -15 10  2  o 353.790 29.374  154.410   24.864  154.410   24.864  0.0000    0.0000  353.790 29.374  ?       ?       0.000000       29.37441 
1 1 1 -15 10  3  o 177.223 14.033  38.290    5.9551  66.479    10.260  23.970    7.3129  233.221 18.370  138.500 22.653  94.72131       29.16562 
1 1 1 -15 10  4  o 335.715 15.035  136.950   12.155  135.579   18.565  137.977   16.080  332.505 23.274  336.147 19.903  -3.642700      30.62392 
1 1 1 -15 10  5  o 202.695 22.761  50.778    10.946  0.0000    0.0000  50.778    10.946  ?       ?       202.695 22.761  0.000000       22.76054 
1 1 1 -15 10  6  o 194.460 15.387  46.197    7.1648  44.430    10.034  48.036    10.234  189.410 22.373  197.152 21.870  -7.741364      31.28650 
1 1 1 -15 10  7  o 250.572 14.225  76.454    8.5702  79.043    11.937  73.699    12.311  253.816 19.633  244.735 21.041  9.080475       28.77841 
1 1 1 -15 10  8  o 577.411 25.827  411.365   35.912  411.134   46.797  411.696   56.010  572.746 33.997  568.367 41.096  4.379150       53.33518 
1 1 1 -15 10  9  o 560.516 32.669  394.096   44.017  394.096   44.017  0.0000    0.0000  560.516 32.669  ?       ?       0.000000       32.66889 
1 1 1 -15 10  10 o 593.275 23.650  434.561   33.807  458.727   48.066  410.904   47.558  603.184 33.134  569.579 34.750  33.60468       48.01529 
1 1 1 -15 10  11 o 446.254 23.923  247.001   25.679  257.073   53.545  243.992   29.264  434.661 52.060  441.584 27.588  -6.923340      58.91813 
1 1 1 -15 10  12 o 264.348 18.478  86.156    11.719  0.0000    0.0000  86.156    11.719  ?       ?       264.348 18.478  0.000000       18.47832 
1 1 1 -15 10  13 o 318.248 19.708  125.268   15.068  126.172   21.558  124.405   21.069  315.272 28.635  313.293 28.156  1.978577       40.15862 
1 1 1 -15 10  14 o 113.680 20.877  16.476    5.5187  17.483    8.1926  15.640    7.4670  115.219 29.369  109.209 28.145  6.009491       40.67757 
1 1 1 -15 10  15 o 125.372 25.639  20.464    7.4984  20.464    7.4984  0.0000    0.0000  125.372 25.639  ?       ?       0.000000       25.63912 
1 1 1 -15 10  16 o 97.272  20.322  12.193    4.6182  8.7896    6.6406  15.382    6.4268  84.209  27.971  108.260 25.082  -24.05165      37.56937 
1 1 1 -15 10  17 o 187.108 15.265  43.396    6.8357  48.945    9.6146  37.724    9.7205  196.788 20.539  170.989 24.225  25.79865       31.76005 
1 1 1 -15 10  18 o 264.791 24.365  90.143    15.401  0.0000    0.0000  90.143    15.401  ?       ?       264.791 24.365  0.000000       24.36538 
1 1 1 -15 10  19 o 177.416 16.940  39.491    7.1677  41.361    9.5260  37.050    10.882  179.101 22.528  166.543 28.062  12.55801       35.98577 
1 1 1 -15 10  20 o 318.075 16.289  126.273   12.467  130.069   17.656  122.497   17.607  317.581 23.188  307.550 23.900  10.03122       33.29982 
1 1 1 -15 11  1  o 547.265 32.105  369.783   42.232  369.783   42.232  0.0000    0.0000  547.265 32.105  ?       ?       0.000000       32.10508 
1 1 1 -15 11  2  o 492.601 22.108  296.387   26.225  399.543   37.516  197.818   36.673  570.398 27.323  397.120 38.743  173.2786       47.40825 
1 1 1 -15 11  3  o 342.581 17.706  143.010   14.594  122.732   22.975  156.728   18.896  314.258 30.672  357.795 21.982  -43.53671      37.73544 
1 1 1 -15 11  4  o 881.411 44.139  983.248   93.625  0.0000    0.0000  983.248   93.625  ?       ?       881.411 44.139  0.000000       44.13857 
1 1 1 -15 11  5  o 280.205 13.254  95.418    8.9405  102.433   12.277  87.497    13.046  289.612 17.642  267.041 20.390  22.57065       26.96272 
1 1 1 -15 11  6  o 490.328 17.653  293.153   20.863  278.001   29.508  308.298   29.501  474.754 25.842  500.560 24.487  -25.80563      35.60050 
1 1 1 -15 11  7  o 245.218 16.109  73.479    9.4840  80.859    12.349  62.865    14.809  256.451 20.105  223.885 28.009  32.56625       34.47826 
1 1 1 -15 11  8  o 260.686 27.712  85.071    17.174  85.071    17.174  0.0000    0.0000  260.686 27.712  ?       ?       0.000000       27.71203 
1 1 1 -15 11  9  o 433.798 16.463  229.865   17.210  219.694   24.362  239.996   24.316  421.269 24.054  440.856 22.925  -19.58731      33.22885 
1 1 1 -15 11  10 o 142.225 16.382  25.019    5.5225  28.063    7.7020  21.797    7.9227  149.404 22.012  130.292 26.097  19.11185       34.14105 
1 1 1 -15 11  11 o 375.326 31.575  179.386   28.346  0.0000    0.0000  179.386   28.346  ?       ?       375.326 31.575  0.000000       31.57530 
1 1 1 -15 11  12 o 226.455 14.039  62.792    7.6376  68.965    12.309  58.927    9.7389  235.055 21.945  218.155 18.671  16.89943       28.81283 
1 1 1 -15 11  13 o 380.273 17.686  178.199   16.193  179.211   23.000  177.205   22.801  377.309 25.397  375.232 25.318  2.077850       35.86132 
1 1 1 -15 11  14 o 113.463 26.022  16.845    6.9761  16.845    6.9761  0.0000    0.0000  113.463 26.022  ?       ?       0.000000       26.02214 
1 1 1 -15 11  15 o 142.799 20.471  25.861    6.8559  32.217    10.021  20.267    9.4001  157.012 27.435  122.721 31.553  34.29046       41.81229 
1 1 1 -15 11  16 o 151.043 17.697  28.636    6.3310  30.914    9.2512  26.630    8.6826  153.920 25.808  142.459 26.211  11.46107       36.78422 
1 1 1 -15 11  17 o 167.729 21.081  35.872    8.3484  0.0000    0.0000  35.872    8.3484  ?       ?       167.729 21.081  0.000000       21.08099 
1 1 1 -15 11  18 o 233.312 13.606  67.202    7.6305  74.128    10.460  59.323    11.156  243.129 17.947  215.463 21.743  27.66536       28.19317 
1 1 1 -15 11  19 o 226.563 15.707  64.009    8.5382  61.544    12.055  66.490    12.094  218.071 23.257  227.325 22.325  -9.254135      32.23767 
1 1 1 -15 12  1  o 364.164 21.333  162.215   18.673  202.333   26.656  123.555   26.167  405.206 27.409  313.919 35.129  91.28653       44.55667 
1 1 1 -15 12  2  o 260.820 14.813  82.801    9.2891  98.913    13.605  68.733    12.713  284.249 19.953  236.176 22.571  48.07211       30.12584 
1 1 1 -15 12  3  f 681.967 34.150  579.271   56.047  550.368   113.496 588.592   64.454  627.846 76.451  684.131 39.188  -56.28540      85.90955 
1 1 1 -15 12  4  o 345.771 18.555  146.085   15.433  148.516   23.799  144.322   20.273  345.757 28.771  342.080 24.714  3.676331       37.92829 
1 1 1 -15 12  5  o 763.235 31.402  724.797   57.738  700.939   81.542  748.785   81.766  738.111 45.988  764.456 44.496  -26.34534      63.99036 
1 1 1 -15 12  6  o 682.975 23.837  574.076   39.243  595.250   55.413  552.770   55.584  689.166 33.404  662.989 34.849  26.17688       48.27306 
1 1 1 -15 12  7  o 388.013 22.057  185.463   20.577  185.463   20.577  0.0000    0.0000  388.013 22.057  ?       ?       0.000000       22.05732 
1 1 1 -15 12  8  o 342.618 20.661  144.616   17.010  140.099   24.123  149.084   23.991  333.381 30.302  344.529 29.115  -11.14810      42.02248 
1 1 1 -15 12  9  o 522.169 22.048  336.858   27.732  383.408   39.578  291.959   38.870  551.987 29.810  478.644 33.856  73.34238       45.10922 
1 1 1 -15 12  10 o 354.921 24.606  157.270   20.953  0.0000    0.0000  157.270   20.953  ?       ?       354.921 24.606  0.000000       24.60571 
1 1 1 -15 12  11 o 367.071 17.162  165.581   15.167  164.148   21.502  167.000   21.398  362.052 24.748  365.379 24.397  -3.327850      34.75209 
1 1 1 -15 12  12 o 278.531 16.256  95.444    10.884  120.192   15.751  72.834    15.055  310.743 21.122  239.362 26.496  71.38100       33.88467 
1 1 1 -15 12  13 o 267.005 27.997  91.410    17.779  91.410    17.779  0.0000    0.0000  267.005 27.997  ?       ?       0.000000       27.99661 
1 1 1 -15 12  14 o 81.331  25.201  8.4037    5.4573  9.3045    6.9068  6.9067    8.9038  86.379  28.520  83.288  31.812  3.090919       42.72469 
1 1 1 -15 12  15 o 336.041 16.044  139.614   12.978  152.536   18.567  127.269   18.148  347.559 22.245  316.248 23.948  31.31070       32.68505 
1 1 1 -15 12  16 f 118.906 28.950  19.069    8.2317  0.0000    0.0000  19.069    8.2317  ?       ?       118.906 28.950  0.000000       28.95012 
1 1 1 -15 12  17 o 260.877 19.156  85.671    11.981  91.515    17.095  80.029    16.796  264.365 27.171  245.885 28.842  18.47957       39.62421 
1 1 1 -15 12  18 o 213.648 14.877  56.731    7.6253  65.836    11.193  48.846    10.416  227.331 20.618  194.539 22.599  32.79202       30.59114 
1 1 1 -15 13  1  o 295.363 14.747  106.150   10.482  123.530   12.812  70.964    18.230  318.335 16.730  237.214 32.702  81.12102       36.73289 
1 1 1 -15 13  2  o 636.027 32.667  503.643   49.993  504.518   70.031  502.734   71.391  626.865 46.608  624.888 47.682  1.976440       66.67703 
1 1 1 -15 13  3  o 200.652 21.040  49.739    10.041  0.0000    0.0000  49.739    10.041  ?       ?       200.652 21.040  0.000000       21.03967 
1 1 1 -15 13  4  o 124.568 20.918  19.482    6.0681  24.876    8.0431  12.354    9.2451  140.285 24.647  100.963 32.978  39.32198       41.17125 
1 1 1 -15 13  5  f 95.217  23.993  11.586    5.5123  19.571    7.2529  0.6661    8.4818  123.885 25.111  69.239  29.330  54.64651       38.61052 
1 1 1 -15 13  6  o 618.424 36.905  486.746   54.849  486.746   54.849  0.0000    0.0000  618.424 36.905  ?       ?       0.000000       36.90489 
1 1 1 -15 13  7  o 327.952 15.081  131.329   11.908  131.105   15.491  131.654   18.618  326.344 19.755  325.595 23.851  0.7490234      30.96955 
1 1 1 -15 13  8  o 298.253 15.894  108.922   11.403  102.255   16.135  115.575   16.118  286.535 23.532  305.304 22.016  -18.76813      32.22488 
1 1 1 -15 13  9  o 65.882  27.794  0.9586    7.5661  0.0000    0.0000  0.9586    7.5661  ?       ?       65.882  27.794  0.000000       27.79398 
1 1 1 -15 13  10 o 136.192 22.070  23.523    7.0083  30.897    9.8126  15.844    10.013  154.854 27.241  110.589 34.113  44.26547       43.65526 
1 1 1 -15 13  11 o 284.061 15.542  99.118    10.618  104.713   15.357  93.992    14.697  289.466 22.142  274.053 22.409  15.41370       31.50319 
1 1 1 -15 13  12 o 262.672 19.444  85.847    12.243  85.847    12.243  0.0000    0.0000  262.672 19.444  ?       ?       0.000000       19.44424 
1 1 1 -15 13  13 f 137.357 25.578  24.566    8.1701  23.720    10.114  26.154    13.860  132.676 31.958  137.039 39.645  -4.363297      50.92194 
1 1 1 -15 13  14 o 90.422  27.239  10.667    6.4347  13.904    8.0635  4.9925    10.677  102.218 30.423  82.991  33.825  19.22765       45.49387 
1 1 1 -15 13  15 o 203.524 28.247  54.466    13.506  0.0000    0.0000  54.466    13.506  ?       ?       203.524 28.247  0.000000       28.24672 
1 1 1 -15 13  16 o 233.341 13.620  67.189    7.6392  63.466    10.606  71.203    11.012  224.063 19.810  237.648 19.362  -13.58423      27.70070 
1 1 1 -15 13  17 o 98.017  30.425  12.971    7.9505  26.697    16.898  9.0683    9.0100  133.376 44.627  87.562  32.300  45.81451       55.08975 
1 1 1 -15 14  1  o 620.028 21.693  470.979   32.422  430.155   45.657  512.508   46.049  587.254 32.328  642.705 29.759  -55.45081      43.93969 
1 1 1 -15 14  2  o 240.775 26.299  72.271    15.039  0.0000    0.0000  72.271    15.039  ?       ?       240.775 26.299  0.000000       26.29866 
1 1 1 -15 14  3  o 251.071 15.531  76.992    9.3680  78.723    12.895  75.058    13.633  252.596 21.345  246.116 23.218  6.479965       31.53841 
1 1 1 -15 14  4  o 332.903 16.376  135.401   13.121  139.022   18.460  131.704   18.653  335.429 22.934  326.132 23.855  9.296875       33.09156 
1 1 1 -15 14  5  o 448.651 28.348  251.665   30.548  251.665   30.548  0.0000    0.0000  448.651 28.348  ?       ?       0.000000       28.34781 
1 1 1 -15 14  6  o 219.422 17.639  59.272    9.2652  76.968    13.866  44.998    12.453  248.536 23.384  187.934 28.327  60.60283       36.73185 
1 1 1 -15 14  7  o 268.609 14.990  88.285    9.6822  70.544    14.222  103.611   13.219  236.981 25.246  289.919 18.990  -52.93831      31.59086 
1 1 1 -15 14  8  o 70.291  29.406  1.6436    8.3593  0.0000    0.0000  1.6436    8.3593  ?       ?       70.291  29.406  0.000000       29.40634 
1 1 1 -15 14  9  o 179.750 15.637  39.823    6.7183  37.807    10.790  41.100    8.5853  171.708 26.913  181.492 19.921  -9.784073      33.48378 
1 1 1 -15 14  10 o 164.756 18.373  33.838    7.1838  30.999    11.055  35.912    9.4510  153.390 30.923  168.010 23.980  -14.61990      39.13151 
1 1 1 -15 14  11 o 451.995 29.797  262.625   32.334  262.625   32.334  0.0000    0.0000  451.995 29.797  ?       ?       0.000000       29.79700 
1 1 1 -15 14  12 o 133.682 21.458  22.832    6.6912  25.894    8.1247  16.376    11.796  141.396 24.699  111.714 37.285  29.68217       44.72356 
1 1 1 -15 14  13 o 157.164 24.079  31.892    8.8456  28.170    11.083  38.424    14.682  143.893 32.654  166.032 37.514  -22.13933      49.73549 
1 1 1 -15 14  14 o 354.178 28.508  163.579   24.171  0.0000    0.0000  163.579   24.171  ?       ?       354.178 28.508  0.000000       28.50812 
1 1 1 -15 14  15 o 83.215  26.869  8.8958    6.1470  9.4922    7.3225  7.4724    11.312  86.618  29.378  88.640  35.272  -2.022301      45.90401 
1 1 1 -15 14  16 o 89.822  31.117  10.254    8.2261  7.5504    12.750  12.183    10.767  91.269  37.050  98.047  35.442  -6.777687      51.27231 
1 1 1 -15 15  1  o 439.650 27.976  240.402   29.540  0.0000    0.0000  240.402   29.540  ?       ?       439.650 27.976  0.000000       27.97569 
1 1 1 -15 15  2  o 417.784 20.673  214.472   20.786  215.954   32.770  213.475   26.888  413.630 33.091  414.239 27.033  -0.6094360     42.72976 
1 1 1 -15 15  3  o 127.851 20.453  20.530    6.1004  29.448    8.3298  10.212    8.9592  152.941 23.294  93.910  32.477  59.03108       39.96693 
1 1 1 -15 15  4  o 470.902 24.951  275.483   28.264  275.483   28.264  0.0000    0.0000  470.902 24.951  ?       ?       0.000000       24.95068 
1 1 1 -15 15  5  o 109.079 21.857  15.170    5.5552  15.365    7.3887  14.916    8.4256  108.857 27.967  107.454 30.857  1.403503       41.64518 
1 1 1 -15 15  6  o 240.776 19.248  71.678    11.096  68.123    15.150  75.790    16.296  231.824 27.611  244.461 28.123  -12.63766      39.41129 
1 1 1 -15 15  7  o 72.978  29.898  2.8439    8.3955  0.0000    0.0000  2.8439    8.3955  ?       ?       72.978  29.898  0.000000       29.89840 
1 1 1 -15 15  8  o 462.464 18.655  263.795   20.786  283.417   27.592  238.052   31.605  476.035 24.087  431.632 30.526  44.40286       38.88476 
1 1 1 -15 15  9  o 181.950 16.647  40.988    7.2315  46.435    9.9659  34.932    10.509  192.097 21.879  164.306 27.462  27.79053       35.11176 
1 1 1 -15 15  10 o 375.122 22.304  176.390   20.108  182.853   23.216  156.988   40.226  379.847 25.464  328.161 52.546  51.68570       58.39094 
1 1 1 -15 15  11 o 82.063  30.400  7.2783    7.9957  7.6471    9.7249  6.5088    14.047  86.861  33.230  94.110  38.628  -7.249077      50.95402 
1 1 1 -15 15  12 o 463.561 18.028  266.990   20.137  271.925   28.330  261.949   28.629  461.312 25.537  451.941 26.353  9.370392       36.69650 
1 1 1 -15 15  13 o 113.858 35.536  17.739    10.830  0.0000    0.0000  17.739    10.830  ?       ?       113.858 35.536  0.000000       35.53646 
1 1 1 -15 15  14 o 351.476 18.955  155.019   16.025  146.333   22.943  163.293   22.391  333.344 28.791  354.603 26.343  -21.25940      39.02418 
1 1 1 -15 15  15 o 172.703 18.538  37.710    7.6085  41.268    9.5796  31.630    12.522  178.822 22.700  149.665 35.242  29.15675       41.92044 
1 1 1 -15 16  1  o 364.427 15.959  162.246   14.007  158.159   18.378  167.909   21.636  358.120 21.354  367.816 24.504  -9.695892      32.50295 
1 1 1 -15 16  2  f 406.733 23.533  205.036   23.010  199.753   32.384  210.422   32.700  395.781 34.228  406.660 33.607  -10.87915      47.96830 
1 1 1 -15 16  3  o 67.872  28.524  1.1880    7.9200  1.1880    7.9200  0.0000    0.0000  67.872  28.524  ?       ?       0.000000       28.52380 
1 1 1 -15 16  4  o 67.320  24.472  4.7026    5.1426  7.8256    7.1163  1.2891    7.4400  82.841  28.927  66.173  27.717  16.66737       40.06274 
1 1 1 -15 16  5  o 247.223 13.758  74.719    8.1790  64.517    11.069  86.989    12.139  227.933 20.328  265.328 19.078  -37.39572      27.87773 
1 1 1 -15 16  6  o 240.394 28.749  73.841    16.355  0.0000    0.0000  73.841    16.355  ?       ?       240.394 28.749  0.000000       28.74918 
1 1 1 -15 16  7  o 422.670 24.306  224.020   24.698  222.124   34.564  225.999   35.305  412.754 35.016  415.936 35.498  -3.182404      49.86152 
1 1 1 -15 16  8  o 274.780 13.841  92.527    9.1524  93.844    12.464  90.987    13.482  274.978 18.890  269.939 20.849  5.039398       28.13439 
1 1 1 -15 16  9  o 155.122 18.024  30.104    6.6243  31.257    9.3564  28.945    9.3801  155.387 25.849  148.932 27.085  6.454315       37.44030 
1 1 1 -15 16  10 o 222.405 30.147  64.950    15.771  64.950    15.771  0.0000    0.0000  222.405 30.147  ?       ?       0.000000       30.14672 
1 1 1 -15 16  11 o 170.869 22.198  37.266    8.9409  47.909    11.601  21.694    14.032  192.464 25.601  125.010 40.615  67.45342       48.01020 
1 1 1 -15 16  12 o 104.151 33.964  14.443    9.8081  29.603    19.981  9.6307    11.258  141.274 48.516  93.685  35.774  47.58931       60.27882 
1 1 1 -15 16  13 o 207.344 19.034  54.214    9.4220  55.617    13.156  52.736    13.500  205.672 27.158  199.145 28.925  6.526627       39.67616 
1 1 1 -15 16  14 o 118.516 28.320  19.038    7.9921  20.495    10.613  17.129    12.147  120.855 34.607  111.674 37.839  9.181000       51.27804 
1 1 1 -15 17  1  o 687.760 25.972  589.240   43.047  552.994   56.607  638.946   66.290  657.148 35.815  702.503 39.242  -45.35516      53.12886 
1 1 1 -15 17  2  o 290.773 20.063  104.492   13.998  101.474   16.120  113.746   28.228  285.251 23.619  293.267 40.987  -8.016205      47.30517 
1 1 1 -15 17  3  o 203.245 19.723  51.297    9.5564  58.331    10.899  27.897    19.878  216.423 21.127  144.783 48.401  71.64014       52.81094 
1 1 1 -15 17  4  o 350.358 16.896  150.815   14.249  148.560   20.086  153.099   20.219  344.530 24.304  349.889 24.082  -5.358795      34.21440 
1 1 1 -15 17  5  o 78.969  27.523  7.1802    6.4406  13.142    13.438  5.4022    7.3385  107.384 39.475  75.841  28.902  31.54333       48.92434 
1 1 1 -15 17  6  o 438.242 25.045  241.791   26.388  234.318   52.116  244.367   30.600  401.690 55.198  437.426 29.142  -35.73587      62.41858 
1 1 1 -15 17  7  o 85.242  29.648  8.6097    7.4715  13.945    12.092  5.3151    9.5025  106.519 37.666  81.287  32.334  25.23234       49.64090 
1 1 1 -15 17  8  o 152.827 18.680  29.334    6.7491  38.074    10.638  23.447    8.7312  171.358 26.575  133.241 28.032  38.11742       38.62681 
1 1 1 -15 17  9  o 256.219 19.109  82.026    11.735  82.026    11.735  0.0000    0.0000  256.219 19.109  ?       ?       0.000000       19.10945 
1 1 1 -15 17  10 o 192.971 19.524  46.873    8.9706  50.712    12.454  42.732    12.933  197.382 26.828  178.759 31.096  18.62268       41.06921 
1 1 1 -15 17  11 o 149.881 19.730  28.555    6.9660  22.274    8.9383  38.271    11.117  128.326 29.473  169.977 28.070  -41.65105      40.70091 
1 1 1 -15 17  12 o 188.765 31.805  48.313    13.980  0.0000    0.0000  48.313    13.980  ?       ?       188.765 31.805  0.000000       31.80540 
1 1 1 -15 18  1  f 394.966 23.396  194.243   22.209  208.680   31.371  179.735   31.447  403.863 32.447  372.675 35.376  31.18890       48.00272 
1 1 1 -15 18  2  o 193.152 28.801  47.948    13.020  47.948    13.020  0.0000    0.0000  193.152 28.801  ?       ?       0.000000       28.80086 
1 1 1 -15 18  3  o 398.159 17.188  195.006   16.483  217.219   25.241  178.490   21.765  415.850 25.260  377.552 24.002  38.29883       34.84521 
1 1 1 -15 18  4  o 156.289 17.155  30.367    6.3665  28.494    9.5873  31.844    8.5151  147.969 27.859  158.361 22.939  -10.39136      36.08825 
1 1 1 -15 18  5  o 100.221 40.501  8.2330    15.158  0.0000    0.0000  8.2330    15.158  ?       ?       100.221 40.501  0.000000       40.50120 
1 1 1 -15 18  6  o 309.544 21.008  119.905   15.607  133.322   22.068  106.479   22.074  321.682 28.718  284.592 32.723  37.08920       43.53732 
1 1 1 -15 18  7  o 131.359 19.022  21.824    5.8572  33.492    8.2955  10.225    8.2711  162.302 21.715  91.070  31.216  71.23211       38.02636 
1 1 1 -15 18  8  o 149.089 24.805  28.843    8.6146  28.843    8.6146  0.0000    0.0000  149.089 24.805  ?       ?       0.000000       24.80495 
1 1 1 -15 18  9  o 132.538 20.960  22.512    6.4840  23.244    8.9844  21.717    9.3671  131.609 29.055  126.451 30.940  5.158081       42.44388 
1 1 1 -15 18  10 o 234.456 17.681  68.726    9.9342  75.689    12.897  58.569    15.577  243.778 22.156  208.445 31.973  35.33241       38.89961 
1 1 1 -15 18  11 o 200.510 22.941  51.647    10.906  0.0000    0.0000  51.647    10.906  ?       ?       200.510 22.941  0.000000       22.94114 
1 1 1 -15 19  1  o 83.420  29.591  7.8976    7.4681  7.8976    7.4681  0.0000    0.0000  83.420  29.591  ?       ?       0.000000       29.59146 
1 1 1 -15 19  2  o 423.018 16.580  220.073   16.900  217.949   23.779  222.240   24.024  416.974 23.719  421.064 23.729  -4.089844      33.55042 
1 1 1 -15 19  3  o 157.670 18.776  31.120    7.0070  36.818    10.181  25.991    9.6589  169.256 25.723  140.384 29.441  28.87192       39.09489 
1 1 1 -15 19  4  f 60.669  27.426  -3.7508   8.5792  0.0000    0.0000  -3.7508   8.5792  ?       ?       60.669  27.426  0.000000       27.42603 
1 1 1 -15 19  5  o 229.528 16.979  65.338    9.3420  51.891    13.494  77.717    12.946  199.368 28.874  248.367 21.812  -48.99908      36.18715 
1 1 1 -15 19  6  o 77.477  27.104  7.0435    6.2491  6.6448    9.2728  7.3753    8.4583  83.298  32.295  83.256  31.184  0.4115295E-01  44.89288 
1 1 1 -15 19  7  o 195.592 23.887  49.054    11.046  49.054    11.046  0.0000    0.0000  195.592 23.887  ?       ?       0.000000       23.88713 
1 1 1 -15 19  8  o 103.083 25.243  14.097    6.2311  12.851    8.2018  15.797    9.5826  98.475  30.953  107.994 33.382  -9.518661      45.52385 
1 1 1 -15 19  9  o 250.142 20.169  78.972    12.077  72.047    16.801  86.374    17.372  232.413 30.693  256.285 28.562  -23.87227      41.92644 
1 1 1 -15 20  1  o 71.447  25.576  5.6360    5.5908  7.5220    7.8690  3.7135    7.9448  82.837  30.247  73.015  29.387  9.821892       42.17244 
1 1 1 -15 20  2  o 174.751 19.583  38.321    8.1199  37.944    10.999  38.773    12.038  170.806 27.614  171.573 30.162  -0.7664795     40.89372 
1 1 1 -15 20  3  o 123.626 30.623  20.492    9.0921  0.0000    0.0000  20.492    9.0921  ?       ?       123.626 30.623  0.000000       30.62311 
1 1 1 -15 20  4  o 100.976 24.932  13.404    6.0411  5.3586    9.2334  19.426    7.9881  80.229  31.886  120.936 27.924  -40.70721      42.38421 
1 1 1 -15 20  5  o 153.734 19.815  29.907    7.1835  27.889    10.593  31.626    9.7745  143.751 31.403  155.272 27.058  -11.52122      41.45211 
1 1 1 -15 20  6  o 153.590 46.461  35.242    18.693  35.242    18.693  0.0000    0.0000  153.590 46.461  ?       ?       0.000000       46.46125 
1 1 1 -15 20  7  o 81.924  27.869  8.2980    6.5899  5.6523    8.6923  11.874    10.106  78.926  31.072  97.310  34.432  -18.38464      46.37921 
1 1 1 -15 21  1  f 229.294 20.238  65.917    11.088  56.479    15.544  75.695    15.822  206.346 32.258  242.174 27.551  -35.82773      42.42197 
1 1 1 -15 21  2  o 238.440 20.564  71.419    11.722  0.0000    0.0000  71.419    11.722  ?       ?       238.440 20.564  0.000000       20.56362 
1 1 1 -15 21  3  o 47.418  21.621  -3.1185   5.4750  -10.2516  7.5965  4.5921    7.8980  47.506  22.812  74.517  29.530  -27.01168      37.31539 
1 1 1 -15 21  4  o 280.500 16.776  97.705    11.309  96.948    15.892  98.481    16.097  275.361 24.149  277.463 24.274  -2.101929      34.24028 
1 1 1 -15 21  5  o 120.422 26.403  19.266    7.4641  19.266    7.4641  0.0000    0.0000  120.422 26.403  ?       ?       0.000000       26.40292 
1 1 1 -15 21  6  o 185.791 22.254  44.133    9.7834  54.169    13.546  33.191    14.145  202.734 28.458  152.791 38.397  49.94366       47.79366 
1 1 1 -15 22  1  o 184.723 22.350  43.498    9.7647  0.0000    0.0000  43.498    9.7647  ?       ?       184.723 22.350  0.000000       22.34961 
1 1 1 -15 22  2  o 127.521 22.240  21.011    6.5982  20.975    9.1525  21.050    9.5208  124.379 30.675  124.289 31.650  0.8995056E-01  44.07534 
1 1 1 -15 22  3  o 109.901 25.766  16.027    6.7169  11.703    8.7363  22.278    10.505  95.458  32.090  127.068 33.697  -31.61027      46.53188 
1 1 1 -15 23  1  o 161.507 26.377  34.160    9.9301  38.399    17.221  32.048    12.154  162.108 43.217  152.730 33.852  9.377533       54.89688 
1 1 1 -14 -26 8  o 92.303  25.244  11.645    5.7865  14.208    6.7908  4.8508    11.056  101.200 27.209  80.611  33.778  20.58868       43.37386 
1 1 1 -14 -26 9  o 285.638 20.385  105.071   13.965  108.940   20.154  101.497   19.369  280.789 30.204  271.079 30.104  9.709930       42.64420 
1 1 1 -14 -26 10 o 150.685 42.745  36.402    16.266  0.0000    0.0000  36.402    16.266  ?       ?       150.685 42.745  0.000000       42.74518 
1 1 1 -14 -26 11 o 206.243 31.110  59.630    15.009  60.154    15.280  45.250    80.031  206.700 31.624  141.994 69.517  64.70563       76.37214 
1 1 1 -14 -26 12 o 106.037 27.587  15.698    7.1284  18.162    9.0521  11.676    11.566  112.144 31.913  95.046  36.269  17.09748       48.31011 
1 1 1 -14 -26 13 o 101.381 33.007  14.699    9.2651  14.699    9.2651  0.0000    0.0000  101.381 33.007  ?       ?       0.000000       33.00737 
1 1 1 -14 -26 14 o 73.341  26.639  6.4907    6.0923  4.4127    7.1693  11.891    11.557  69.860  27.986  95.314  36.283  -25.45358      45.82177 
1 1 1 -14 -26 15 o 252.038 20.009  81.963    12.075  88.341    13.911  62.469    24.321  259.622 22.413  186.170 52.080  73.45229       56.69761 
1 1 1 -14 -26 16 o 100.749 41.169  12.536    15.867  0.0000    0.0000  12.536    15.867  ?       ?       100.749 41.169  0.000000       41.16875 
1 1 1 -14 -25 3  f 123.859 41.171  23.661    14.386  0.0000    0.0000  23.661    14.386  ?       ?       123.859 41.171  0.000000       41.17056 
1 1 1 -14 -25 4  o 56.523  23.264  1.8907    5.1132  2.8211    5.6666  -2.1863   11.862  61.245  24.759  71.766  32.364  -10.52107      40.74836 
1 1 1 -14 -25 5  o 125.043 21.668  20.601    6.3043  20.466    6.9100  21.271    15.399  123.497 24.041  118.406 42.438  5.091034       48.77483 
1 1 1 -14 -25 6  o 123.769 23.986  20.540    6.9084  20.540    6.9084  0.0000    0.0000  123.769 23.986  ?       ?       0.000000       23.98607 
1 1 1 -14 -25 7  o 63.173  24.459  3.8470    5.3135  6.2926    6.1449  -3.4011   10.579  73.180  26.728  66.376  30.183  6.803955       40.31652 
1 1 1 -14 -25 8  o 118.071 21.366  18.359    5.8662  21.253    7.0680  11.952    10.517  125.924 24.127  95.349  34.943  30.57448       42.46353 
1 1 1 -14 -25 9  o 70.150  31.729  -2.7242   11.501  0.0000    0.0000  -2.7242   11.501  ?       ?       70.150  31.729  0.000000       31.72922 
1 1 1 -14 -25 10 o 133.327 26.926  24.270    8.3681  43.413    10.078  -18.2213  15.015  181.566 23.546  64.846  31.371  116.7198       39.22420 
1 1 1 -14 -25 11 o 72.188  27.193  5.7473    6.4516  10.161    8.1816  -1.5094   10.491  88.205  31.001  68.862  30.793  19.34311       43.69542 
1 1 1 -14 -25 12 o 153.407 31.493  33.198    11.273  33.198    11.273  0.0000    0.0000  153.407 31.493  ?       ?       0.000000       31.49255 
1 1 1 -14 -25 13 o 78.853  29.103  7.4285    7.3162  6.7375    8.4833  9.4343    14.453  79.253  30.844  95.124  39.128  -15.87038      49.82326 
1 1 1 -14 -25 14 o 92.179  30.257  11.641    7.7781  14.120    8.6586  1.2789    17.703  100.091 31.847  89.086  39.908  11.00465       51.05709 
1 1 1 -14 -25 15 o 234.701 35.703  80.017    19.593  0.0000    0.0000  80.017    19.593  ?       ?       234.701 35.703  0.000000       35.70279 
1 1 1 -14 -25 16 o 119.838 44.946  22.599    17.585  109.704   49.947  10.275    18.787  195.379 75.164  101.222 43.289  94.15728       86.73856 
1 1 1 -14 -25 17 o 115.609 31.083  19.245    8.8619  18.392    10.602  21.223    16.143  111.405 35.216  116.835 43.210  -5.430862      55.74306 
1 1 1 -14 -25 18 o 180.502 25.895  44.148    10.962  43.676    13.986  44.900    17.650  172.312 34.820  166.031 43.514  6.281372       55.73003 
1 1 1 -14 -25 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -25 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -24 1  o 171.570 20.090  37.958    8.1641  33.478    9.7717  48.313    14.857  157.308 26.683  183.265 34.853  -25.95721      43.89398 
1 1 1 -14 -24 2  o 154.596 39.180  36.112    14.640  0.0000    0.0000  36.112    14.640  ?       ?       154.596 39.180  0.000000       39.18030 
1 1 1 -14 -24 3  o 62.552  23.521  4.0790    4.8224  2.3566    5.1591  15.998    13.572  58.198  23.589  107.477 39.644  -49.27911      46.13081 
1 1 1 -14 -24 4  o 58.491  22.909  2.9815    4.7044  1.8742    5.2275  7.6978    10.789  57.162  23.524  86.624  34.454  -29.46103      41.71889 
1 1 1 -14 -24 5  o 141.675 21.376  26.094    7.0839  26.094    7.0839  0.0000    0.0000  141.675 21.376  ?       ?       0.000000       21.37552 
1 1 1 -14 -24 6  o 212.088 17.387  56.680    8.8246  56.826    10.147  56.228    17.878  210.853 20.179  195.826 39.185  15.02673       44.07568 
1 1 1 -14 -24 7  o 251.406 16.628  79.215    10.036  91.248    13.017  61.578    15.759  267.537 20.305  211.488 31.853  56.04904       37.77423 
1 1 1 -14 -24 8  o 96.634  33.590  12.384    9.5894  0.0000    0.0000  12.384    9.5894  ?       ?       96.634  33.590  0.000000       33.58979 
1 1 1 -14 -24 9  o 76.786  25.963  7.4219    5.7188  8.7944    6.2510  0.3758    14.164  82.378  27.129  82.175  36.317  0.2036667      45.33119 
1 1 1 -14 -24 10 o 65.633  24.940  4.3644    5.4548  5.7489    6.0290  -1.8830   12.807  71.639  26.423  75.669  33.917  -4.029938      42.99434 
1 1 1 -14 -24 11 o 93.947  31.053  11.831    8.1877  11.831    8.1877  0.0000    0.0000  93.947  31.053  ?       ?       0.000000       31.05341 
1 1 1 -14 -24 12 o 88.376  31.203  9.9586    8.2954  10.425    8.3607  -19.4953  66.476  89.807  31.355  128.326 62.935  -38.51797      70.31323 
1 1 1 -14 -24 13 o 190.443 22.754  47.177    10.255  32.648    12.924  71.875    16.850  149.972 36.126  228.833 31.321  -78.86153      47.81350 
1 1 1 -14 -24 14 o 75.772  29.109  6.0463    7.4837  4.1005    8.3959  13.569    16.508  73.295  29.948  105.921 42.455  -32.62609      51.95493 
1 1 1 -14 -24 15 o 163.784 39.930  40.416    15.644  96.810    53.763  35.199    16.352  188.301 76.212  150.158 42.945  38.14349       87.47862 
1 1 1 -14 -24 16 o 200.595 18.888  51.312    9.0394  57.051    10.781  37.729    16.586  209.941 21.578  155.214 42.855  54.72723       47.98080 
1 1 1 -14 -24 17 o 210.479 26.875  59.546    13.345  70.068    16.434  39.171    22.869  224.836 31.108  149.161 51.871  75.67496       60.48418 
1 1 1 -14 -24 18 o 183.402 33.164  47.957    14.144  47.957    14.144  0.0000    0.0000  183.402 33.164  ?       ?       0.000000       33.16400 
1 1 1 -14 -24 19 o 78.885  28.698  7.6934    7.0741  4.8843    7.9212  18.759    15.722  73.049  29.364  112.235 42.412  -39.18625      51.58461 
1 1 1 -14 -24 20 o 199.263 20.723  51.676    9.8236  53.735    10.980  43.417    21.989  201.611 22.968  154.141 50.888  47.47043       55.83110 
1 1 1 -14 -24 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -24 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -23 1  o 80.780  32.729  5.6563    9.9272  0.0000    0.0000  5.6563    9.9272  ?       ?       80.780  32.729  0.000000       32.72905 
1 1 1 -14 -23 2  o 62.280  21.540  4.5906    3.9412  4.1941    4.2986  6.6817    9.8720  61.633  22.378  83.035  32.980  -21.40179      39.85534 
1 1 1 -14 -23 3  o 93.428  22.396  11.567    4.9860  10.117    5.5170  18.031    11.648  87.151  24.951  112.969 37.024  -25.81784      44.64654 
1 1 1 -14 -23 4  o 95.837  24.448  12.282    5.6739  12.282    5.6739  0.0000    0.0000  95.837  24.448  ?       ?       0.000000       24.44782 
1 1 1 -14 -23 5  o 62.836  23.853  3.9034    4.9863  -0.6277   5.6587  19.642    10.546  53.059  23.218  117.917 34.717  -64.85887      41.76516 
1 1 1 -14 -23 6  o 127.345 19.921  20.856    5.9240  23.788    6.5859  8.4334    13.558  135.841 20.738  94.266  38.229  41.57492       43.49147 
1 1 1 -14 -23 7  o 106.705 38.227  15.103    12.493  0.0000    0.0000  15.103    12.493  ?       ?       106.705 38.227  0.000000       38.22733 
1 1 1 -14 -23 8  o 173.101 17.746  37.751    7.3114  37.128    8.4882  39.541    14.393  170.212 21.108  166.752 36.744  3.460129       42.37521 
1 1 1 -14 -23 9  o 173.989 18.004  38.177    7.4534  38.820    8.1914  35.087    17.968  174.710 19.767  151.353 45.501  23.35689       49.60977 
1 1 1 -14 -23 10 o 114.641 24.941  17.493    6.7061  17.493    6.7061  0.0000    0.0000  114.641 24.941  ?       ?       0.000000       24.94075 
1 1 1 -14 -23 11 o 282.481 33.413  108.968   22.346  114.923   23.401  47.322    75.294  289.439 34.145  161.516 75.866  127.9230       83.19531 
1 1 1 -14 -23 12 o 104.420 28.335  14.823    7.3238  16.510    8.5612  10.219    14.142  109.462 30.997  98.534  39.362  10.92737       50.10215 
1 1 1 -14 -23 13 o 298.078 26.737  116.597   19.037  119.524   25.374  112.828   28.793  291.854 36.830  274.629 44.983  17.22446       58.13682 
1 1 1 -14 -23 14 o 152.226 40.358  34.427    15.071  0.0000    0.0000  34.427    15.071  ?       ?       152.226 40.358  0.000000       40.35791 
1 1 1 -14 -23 15 o 95.935  27.723  12.478    6.7807  11.509    7.5076  16.767    15.796  92.703  29.672  111.935 42.463  -19.23161      51.80258 
1 1 1 -14 -23 16 o 185.992 18.813  43.967    8.3314  54.406    10.296  24.171    14.179  205.850 21.012  127.204 40.784  78.64635       45.87862 
1 1 1 -14 -23 17 o 272.272 33.458  103.148   21.531  103.148   21.531  0.0000    0.0000  272.272 33.458  ?       ?       0.000000       33.45757 
1 1 1 -14 -23 18 o 260.751 26.377  90.289    16.377  93.818    20.650  84.307    26.886  258.573 33.895  226.577 50.447  31.99626       60.77625 
1 1 1 -14 -23 19 o 188.113 19.679  45.406    8.8050  44.428    10.257  48.148    17.167  183.701 23.678  177.800 40.852  5.901291       47.21761 
1 1 1 -14 -23 20 o 133.801 43.754  28.653    16.272  0.0000    0.0000  28.653    16.272  ?       ?       133.801 43.754  0.000000       43.75412 
1 1 1 -14 -23 21 o 158.619 25.991  34.121    9.6086  35.884    11.680  30.430    16.902  158.792 31.578  135.892 44.602  22.89934       54.64902 
1 1 1 -14 -23 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -23 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -23 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -22 1  o 208.453 18.795  54.880    9.3574  47.999    11.703  67.078    15.580  191.032 26.054  223.832 29.554  -32.80008      39.39820 
1 1 1 -14 -22 2  o 94.352  21.110  11.657    4.6882  10.432    5.2090  16.879    10.756  88.766  23.815  110.557 35.528  -21.79179      42.77187 
1 1 1 -14 -22 3  o 38.908  17.671  -1.9603   3.6123  -1.9603   3.6123  0.0000    0.0000  38.908  17.671  ?       ?       0.000000       17.67136 
1 1 1 -14 -22 4  o 85.762  22.048  9.6471    4.5902  9.1746    5.0857  11.724    10.662  83.682  23.955  97.404  35.260  -13.72227      42.62803 
1 1 1 -14 -22 5  o 105.798 39.320  13.827    13.396  23.638    38.189  12.451    14.305  141.242 61.075  104.155 40.185  37.08710       73.10906 
1 1 1 -14 -22 6  o 77.848  34.976  -3.1733   13.709  0.0000    0.0000  -3.1733   13.709  ?       ?       77.848  34.976  0.000000       34.97623 
1 1 1 -14 -22 7  o 158.761 17.541  31.636    6.6113  31.481    7.6163  32.112    13.317  157.273 20.550  151.201 36.827  6.072037       42.17271 
1 1 1 -14 -22 8  o 113.053 21.734  16.573    5.7167  16.263    6.4177  17.765    12.579  111.067 24.584  114.527 38.505  -3.459824      45.68418 
1 1 1 -14 -22 9  o 192.098 17.532  46.144    8.0411  49.585    8.8848  30.563    18.906  198.705 18.742  143.642 47.174  55.06281       50.76066 
1 1 1 -14 -22 10 o 132.269 29.611  23.581    9.2195  23.581    9.2195  0.0000    0.0000  132.269 29.611  ?       ?       0.000000       29.61057 
1 1 1 -14 -22 11 o 248.227 22.783  78.521    13.501  77.969    17.111  79.432    21.975  242.951 29.796  237.817 39.672  5.134369       49.61504 
1 1 1 -14 -22 12 o 139.382 23.526  25.241    7.6350  27.792    9.9182  21.531    11.962  143.739 29.568  123.975 37.092  19.76344       47.43535 
1 1 1 -14 -22 13 o 284.424 35.930  110.911   24.123  0.0000    0.0000  110.911   24.123  ?       ?       284.424 35.930  0.000000       35.93015 
1 1 1 -14 -22 14 o 250.651 19.800  79.243    11.884  84.913    17.637  74.526    16.084  253.244 29.392  237.642 28.610  15.60201       41.01745 
1 1 1 -14 -22 15 o 172.420 19.628  37.737    8.0252  33.389    9.1702  51.957    16.585  159.898 24.538  192.036 37.116  -32.13875      44.49364 
1 1 1 -14 -22 16 o 100.489 29.093  13.681    7.4613  13.681    7.4613  0.0000    0.0000  100.489 29.093  ?       ?       0.000000       29.09303 
1 1 1 -14 -22 17 o 150.434 22.952  29.480    8.0722  33.961    10.402  22.698    12.799  158.955 28.135  125.140 38.561  33.81496       47.73423 
1 1 1 -14 -22 18 o 84.475  29.074  9.0700    7.1770  7.2865    8.2036  14.888    14.817  80.998  30.630  107.463 41.040  -26.46429      51.20977 
1 1 1 -14 -22 19 o 141.975 47.666  32.471    19.277  0.0000    0.0000  32.471    19.277  ?       ?       141.975 47.666  0.000000       47.66642 
1 1 1 -14 -22 20 o 115.128 23.845  17.729    6.4093  18.025    6.8413  15.601    18.327  115.501 25.241  110.648 44.598  4.853180       51.24575 
1 1 1 -14 -22 21 o 84.423  28.567  9.3458    6.9234  4.8651    7.7662  26.692    15.281  73.086  29.178  130.771 42.375  -57.68488      51.44931 
1 1 1 -14 -22 22 o 216.355 22.448  61.203    11.555  57.161    14.875  67.357    18.351  201.888 31.549  214.358 36.785  -12.46936      48.46105 
1 1 1 -14 -22 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -22 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -22 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -21 1  o 123.711 13.203  18.976    3.8824  20.181    4.3408  14.161    8.6803  127.315 14.374  102.823 31.769  24.49222       34.86958 
1 1 1 -14 -21 2  o 52.388  20.599  2.1238    3.8161  2.1238    3.8161  0.0000    0.0000  52.388  20.599  ?       ?       0.000000       20.59907 
1 1 1 -14 -21 3  o 73.189  21.148  6.8751    3.9459  5.8082    4.5192  10.298    8.0953  69.237  23.077  90.759  30.888  -21.52276      38.55636 
1 1 1 -14 -21 4  o 316.371 19.854  125.232   15.088  126.005   22.800  124.630   20.125  309.816 30.894  310.988 27.074  -1.171814      41.07866 
1 1 1 -14 -21 5  o 64.514  28.453  -1.4588   8.6517  0.0000    0.0000  -1.4588   8.6517  ?       ?       64.514  28.453  0.000000       28.45349 
1 1 1 -14 -21 6  o 180.345 19.908  40.942    8.5237  44.478    10.427  33.820    14.799  186.534 23.687  155.182 39.428  31.35187       45.99612 
1 1 1 -14 -21 7  o 334.390 26.075  142.934   20.884  139.118   27.733  147.933   31.739  321.715 36.342  327.430 41.050  -5.715698      54.82577 
1 1 1 -14 -21 8  o 140.548 26.588  25.865    8.6915  25.197    8.7920  54.599    57.664  138.417 27.280  180.070 76.384  -41.65309      81.10929 
1 1 1 -14 -21 9  o 149.099 26.940  29.087    9.3407  29.087    9.3407  0.0000    0.0000  149.099 26.940  ?       ?       0.000000       26.94044 
1 1 1 -14 -21 10 o 187.389 19.804  44.139    8.8241  52.485    12.061  34.528    12.944  202.147 25.265  159.170 34.667  42.97670       42.89651 
1 1 1 -14 -21 11 o 72.087  25.873  5.7989    5.7257  8.3392    6.4079  -4.2620   12.752  82.225  27.481  74.291  33.524  7.933792       43.34827 
1 1 1 -14 -21 12 o 269.173 27.477  93.628    17.605  0.0000    0.0000  93.628    17.605  ?       ?       269.173 27.477  0.000000       27.47668 
1 1 1 -14 -21 13 o 163.285 23.766  34.301    9.0941  37.747    11.133  27.388    15.766  169.439 28.206  138.553 42.817  30.88589       51.27264 
1 1 1 -14 -21 14 o 227.841 15.715  64.292    8.5913  57.226    10.502  78.584    14.937  212.914 20.692  247.234 25.386  -34.32065      32.75042 
1 1 1 -14 -21 15 o 225.126 19.925  63.807    10.718  63.807    10.718  0.0000    0.0000  225.126 19.925  ?       ?       0.000000       19.92529 
1 1 1 -14 -21 16 o 195.308 22.921  48.877    10.602  53.461    13.091  40.138    18.077  201.878 27.579  164.500 44.465  37.37787       52.32331 
1 1 1 -14 -21 17 o 213.697 24.025  58.871    12.180  54.042    14.723  69.346    21.683  200.258 31.491  218.602 42.618  -18.34346      52.99010 
1 1 1 -14 -21 18 o 96.586  39.284  8.6983    14.366  0.0000    0.0000  8.6983    14.366  ?       ?       96.586  39.284  0.000000       39.28424 
1 1 1 -14 -21 19 o 56.299  23.440  1.3897    5.2740  2.3482    5.6583  -4.9568   14.560  60.487  24.634  77.091  35.193  -16.60456      42.95792 
1 1 1 -14 -21 20 o 269.347 25.240  94.906    16.222  86.718    20.424  108.894   26.697  249.009 34.934  271.549 42.082  -22.53995      54.69296 
1 1 1 -14 -21 21 f 171.585 24.978  38.985    10.043  38.137    11.461  41.792    20.846  166.882 29.528  158.663 49.268  8.219086       57.43872 
1 1 1 -14 -21 22 o 139.308 22.627  25.560    7.3491  25.560    7.3491  0.0000    0.0000  139.308 22.627  ?       ?       0.000000       22.62717 
1 1 1 -14 -21 23 o 107.947 23.465  15.676    5.9403  17.239    6.3119  3.5600    17.572  113.149 23.859  91.708  40.494  21.44154       47.00024 
1 1 1 -14 -21 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -21 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -21 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -20 1  o 139.803 59.227  20.201    34.594  20.201    34.594  0.0000    0.0000  139.803 59.227  ?       ?       0.000000       59.22692 
1 1 1 -14 -20 2  o 291.879 22.182  107.207   15.514  111.371   20.629  101.786   23.537  293.017 29.566  275.336 36.292  17.68106       46.81023 
1 1 1 -14 -20 3  o 74.795  18.211  7.1848    3.2573  5.7015    3.4381  20.183    10.178  67.174  19.834  122.284 33.495  -55.11002      38.92630 
1 1 1 -14 -20 4  o 368.765 31.966  177.063   28.178  0.0000    0.0000  177.063   28.178  ?       ?       368.765 31.966  0.000000       31.96577 
1 1 1 -14 -20 5  o 449.909 26.635  257.153   28.802  293.360   74.051  250.699   31.263  414.779 76.776  441.754 29.483  -26.97552      82.24216 
1 1 1 -14 -20 6  o 203.270 17.701  51.304    8.6001  54.451    12.273  48.268    12.055  206.659 25.113  193.859 26.446  12.80037       36.47007 
1 1 1 -14 -20 7  o 128.223 20.233  20.848    6.0558  21.268    7.0056  19.604    12.045  128.566 23.433  120.957 37.432  7.608719       44.16178 
1 1 1 -14 -20 8  o 444.533 39.351  264.912   41.796  264.912   41.796  0.0000    0.0000  444.533 39.351  ?       ?       0.000000       39.35071 
1 1 1 -14 -20 9  o 92.391  23.859  11.097    5.3586  13.728    5.9636  0.0638    12.210  102.627 24.424  79.388  34.431  23.23893       42.21426 
1 1 1 -14 -20 10 o 100.360 23.013  13.071    5.4567  12.774    6.3781  13.881    10.540  98.798  26.283  104.669 35.247  -5.871399      43.96761 
1 1 1 -14 -20 11 o 98.692  37.859  10.078    12.646  0.0000    0.0000  10.078    12.646  ?       ?       98.692  37.859  0.000000       37.85859 
1 1 1 -14 -20 12 o 276.127 16.822  94.218    11.161  101.708   14.498  83.321    17.487  285.021 21.222  253.855 29.056  31.16631       35.98059 
1 1 1 -14 -20 13 o 357.759 20.404  159.683   17.550  160.730   21.442  157.556   30.549  356.000 25.109  342.590 37.550  13.40979       45.17115 
1 1 1 -14 -20 14 o 68.435  25.301  4.8466    5.5337  4.8466    5.5337  0.0000    0.0000  68.435  25.301  ?       ?       0.000000       25.30136 
1 1 1 -14 -20 15 o 125.084 31.455  21.100    9.4881  -7.4000   52.841  22.050    9.6449  137.212 64.162  127.874 31.461  9.337616       71.45963 
1 1 1 -14 -20 16 o 120.295 25.815  19.052    7.2728  19.710    8.0758  16.231    16.729  121.663 28.066  115.611 43.735  6.052124       51.96619 
1 1 1 -14 -20 17 o 319.792 40.164  142.084   30.326  0.0000    0.0000  142.084   30.326  ?       ?       319.792 40.164  0.000000       40.16358 
1 1 1 -14 -20 18 o 165.578 18.621  34.544    7.3147  34.208    8.0090  36.235    17.961  163.971 20.691  156.115 45.120  7.856567       49.63843 
1 1 1 -14 -20 19 o 135.326 19.574  23.359    6.2095  22.547    6.8780  26.936    14.439  131.858 22.407  136.310 40.744  -4.452301      46.49937 
1 1 1 -14 -20 20 o 85.852  27.568  9.5812    6.4770  8.9018    7.2395  12.306    14.499  84.462  29.195  103.225 40.280  -18.76357      49.74762 
1 1 1 -14 -20 21 o 175.612 28.514  41.461    11.675  41.461    11.675  0.0000    0.0000  175.612 28.514  ?       ?       0.000000       28.51437 
1 1 1 -14 -20 22 o 215.841 17.258  58.674    8.9181  53.962    10.532  70.608    16.763  204.532 21.658  226.773 31.464  -22.24113      38.19775 
1 1 1 -14 -20 23 o 95.482  28.093  12.510    6.9081  8.3505    7.9455  25.391    13.982  82.875  30.373  129.133 40.389  -46.25786      50.53492 
1 1 1 -14 -20 24 o 312.134 32.450  136.274   24.097  0.0000    0.0000  136.274   24.097  ?       ?       312.134 32.450  0.000000       32.44999 
1 1 1 -14 -20 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -20 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -20 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -19 1  o 330.422 37.432  145.468   29.335  145.468   29.335  0.0000    0.0000  330.422 37.432  ?       ?       0.000000       37.43248 
1 1 1 -14 -19 2  o 415.837 41.629  233.645   41.231  255.113   68.646  221.530   51.570  392.096 75.254  388.281 56.685  3.815613       94.21384 
1 1 1 -14 -19 3  o 223.377 23.274  62.883    12.367  0.0000    0.0000  62.883    12.367  ?       ?       223.377 23.274  0.000000       23.27354 
1 1 1 -14 -19 4  o 112.465 35.642  16.478    10.854  -11.7983  37.963  18.996    11.327  121.459 55.955  119.618 36.164  1.840858       66.62481 
1 1 1 -14 -19 5  o 562.449 28.556  401.526   38.649  413.302   48.459  380.940   64.071  562.838 35.849  519.997 51.721  42.84058       62.93040 
1 1 1 -14 -19 6  o 308.531 17.892  117.462   13.270  117.722   15.775  116.834   24.543  307.453 21.386  299.070 34.632  8.382446       40.70251 
1 1 1 -14 -19 7  o 341.318 23.780  145.935   19.473  145.935   19.473  0.0000    0.0000  341.318 23.780  ?       ?       0.000000       23.77982 
1 1 1 -14 -19 8  o 212.234 15.009  55.355    7.6406  56.763    8.7518  50.842    15.667  214.385 17.050  196.253 34.316  18.13222       38.31819 
1 1 1 -14 -19 9  o 231.719 14.259  65.831    7.9385  72.685    10.370  56.129    12.339  242.497 17.837  210.577 24.742  31.91983       30.50119 
1 1 1 -14 -19 10 o 131.757 35.032  23.286    11.335  0.0000    0.0000  23.286    11.335  ?       ?       131.757 35.032  0.000000       35.03211 
1 1 1 -14 -19 11 o 189.080 30.576  46.564    13.481  66.870    51.643  45.079    13.965  200.826 76.637  185.173 32.419  15.65297       83.21210 
1 1 1 -14 -19 12 o 144.372 15.985  25.860    5.4782  27.982    6.8038  21.948    9.2372  149.361 19.321  128.800 30.228  20.56013       35.87538 
1 1 1 -14 -19 13 o 432.655 43.237  254.918   44.558  254.918   44.558  0.0000    0.0000  432.655 43.237  ?       ?       0.000000       43.23675 
1 1 1 -14 -19 14 o 152.520 21.128  29.417    7.5712  32.169    9.5435  24.743    12.437  157.927 25.930  134.735 37.073  23.19145       45.24125 
1 1 1 -14 -19 15 o 200.801 20.156  50.513    9.6391  50.945    12.896  49.965    14.510  198.599 27.645  194.576 32.000  4.023041       42.28714 
1 1 1 -14 -19 16 o 395.984 29.026  201.868   27.556  0.0000    0.0000  201.868   27.556  ?       ?       395.984 29.026  0.000000       29.02583 
1 1 1 -14 -19 17 o 339.509 39.424  157.212   31.714  246.519   89.181  144.283   33.932  317.949 102.315 319.581 45.243  -1.632141      111.8716 
1 1 1 -14 -19 18 o 117.816 21.616  17.889    5.9218  16.498    6.3717  26.704    16.044  112.254 24.223  137.061 43.319  -24.80785      49.63176 
1 1 1 -14 -19 19 o 210.818 23.212  56.785    11.619  59.542    14.207  51.215    20.190  213.189 28.302  186.581 45.284  26.60794       53.40099 
1 1 1 -14 -19 20 o 98.974  29.029  13.097    7.3858  13.097    7.3858  0.0000    0.0000  98.974  29.029  ?       ?       0.000000       29.02919 
1 1 1 -14 -19 21 o 307.332 18.080  118.255   13.356  112.683   17.157  126.826   21.277  295.813 24.236  310.088 28.748  -14.27554      37.60106 
1 1 1 -14 -19 22 o 125.607 20.533  20.393    6.0115  16.267    6.6703  38.240    13.873  110.082 25.586  163.902 36.042  -53.81992      44.20051 
1 1 1 -14 -19 23 o 176.082 37.210  44.922    15.322  0.0000    0.0000  44.922    15.322  ?       ?       176.082 37.210  0.000000       37.20972 
1 1 1 -14 -19 24 o 190.256 16.970  45.715    7.7130  46.040    8.9131  44.748    15.390  189.467 19.777  174.274 37.678  15.19353       42.55282 
1 1 1 -14 -19 25 o 170.561 17.764  37.065    7.2076  33.530    8.2264  48.744    14.952  160.027 21.864  183.466 35.035  -23.43878      41.29733 
1 1 1 -14 -19 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -19 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -19 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -18 1  o 137.393 17.160  23.515    5.5682  25.167    6.6819  19.760    10.073  141.422 20.139  121.996 33.284  19.42606       38.90253 
1 1 1 -14 -18 2  o 312.192 24.853  122.368   18.577  118.972   24.922  126.616   27.869  302.370 34.773  309.902 38.047  -7.532196      51.54318 
1 1 1 -14 -18 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -18 4  o 172.777 18.537  37.069    7.6116  37.725    9.5669  35.938    12.564  172.885 23.531  165.565 32.594  7.320297       40.20072 
1 1 1 -14 -18 5  o 138.679 16.856  23.876    5.5277  20.967    7.1347  28.245    8.7429  128.042 23.961  148.735 25.250  -20.69269      34.80920 
1 1 1 -14 -18 6  o 216.508 26.808  59.378    13.713  59.378    13.713  0.0000    0.0000  216.508 26.808  ?       ?       0.000000       26.80786 
1 1 1 -14 -18 7  o 489.660 25.479  299.359   30.016  291.939   45.569  305.046   39.894  471.966 40.380  488.015 34.075  -16.04904      52.83590 
1 1 1 -14 -18 8  o 63.800  22.138  4.5649    4.1645  4.0802    4.5978  6.7789    9.8264  63.262  23.117  86.431  33.316  -23.16861      40.55072 
1 1 1 -14 -18 9  o 243.164 23.278  73.898    13.499  0.0000    0.0000  73.898    13.499  ?       ?       243.164 23.278  0.000000       23.27751 
1 1 1 -14 -18 10 o 402.951 27.251  204.156   26.355  232.154   37.143  175.768   37.401  423.115 36.725  362.768 43.576  60.34729       56.98718 
1 1 1 -14 -18 11 o 152.047 18.065  28.754    6.5017  31.008    9.2399  26.543    9.1503  155.876 25.429  143.358 27.438  12.51840       37.40932 
1 1 1 -14 -18 12 o 482.810 52.269  324.730   59.955  324.730   59.955  0.0000    0.0000  482.810 52.269  ?       ?       0.000000       52.26902 
1 1 1 -14 -18 13 o 176.921 26.293  39.989    10.890  42.049    11.237  8.1598    44.165  181.454 26.426  145.294 64.175  36.16022       69.40297 
1 1 1 -14 -18 14 o 80.713  24.049  8.2591    5.0365  9.1053    5.4288  3.0309    13.494  84.508  24.915  88.227  37.163  -3.719109      44.74253 
1 1 1 -14 -18 15 o 214.259 16.200  56.628    8.3176  60.369    10.176  49.098    14.437  220.287 19.330  193.494 32.025  26.79294       37.40617 
1 1 1 -14 -18 16 o 90.532  35.924  6.9775    11.703  0.0000    0.0000  6.9775    11.703  ?       ?       90.532  35.924  0.000000       35.92397 
1 1 1 -14 -18 17 o 161.897 22.582  33.322    8.5864  33.757    10.170  32.243    16.023  161.276 27.078  151.557 42.227  9.718887       50.16324 
1 1 1 -14 -18 18 o 286.418 24.056  103.913   16.481  112.531   21.732  92.250    25.283  293.632 31.130  257.932 42.048  35.70074       52.31770 
1 1 1 -14 -18 19 o 195.646 27.689  49.798    12.714  49.798    12.714  0.0000    0.0000  195.646 27.689  ?       ?       0.000000       27.68937 
1 1 1 -14 -18 20 o 90.011  23.937  10.625    5.2914  7.9156    5.6662  29.098    14.795  79.445  25.809  142.795 40.852  -63.35004      48.32183 
1 1 1 -14 -18 21 o 117.639 25.771  18.350    7.1164  19.981    8.0287  12.370    15.371  122.113 27.852  105.665 41.403  16.44729       49.89980 
1 1 1 -14 -18 22 o 309.071 42.032  137.339   30.551  0.0000    0.0000  137.339   30.551  ?       ?       309.071 42.032  0.000000       42.03235 
1 1 1 -14 -18 23 o 137.740 19.807  24.337    6.3974  22.482    6.9668  34.314    16.157  131.055 22.849  150.789 42.542  -19.73338      48.29034 
1 1 1 -14 -18 24 o 204.138 18.147  52.745    8.8505  48.949    9.9551  67.057    19.331  194.795 21.527  214.596 38.738  -19.80170      44.31781 
1 1 1 -14 -18 25 o 72.907  27.212  5.9723    6.4298  5.9723    6.4298  0.0000    0.0000  72.907  27.212  ?       ?       0.000000       27.21249 
1 1 1 -14 -18 26 o 54.585  23.976  -0.5485   6.0847  -0.2551   6.1040  -46.6886  76.535  55.294  24.157  120.305 60.376  -65.01118      65.02921 
1 1 1 -14 -18 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -18 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -17 1  o 433.953 26.411  235.711   27.539  238.985   39.218  232.526   38.679  428.754 38.290  422.876 38.302  5.877838       54.15849 
1 1 1 -14 -17 2  o 320.081 34.429  131.602   26.187  0.0000    0.0000  131.602   26.187  ?       ?       320.081 34.429  0.000000       34.42856 
1 1 1 -14 -17 3  o 164.477 18.916  33.584    7.3747  31.007    8.9856  38.902    12.908  156.465 24.599  173.221 32.045  -16.75633      40.39787 
1 1 1 -14 -17 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -17 5  o 237.311 26.445  70.747    14.894  70.747    14.894  0.0000    0.0000  237.311 26.445  ?       ?       0.000000       26.44539 
1 1 1 -14 -17 6  o 283.912 14.838  98.446    10.135  100.197   13.691  96.322    15.075  285.090 20.019  278.702 22.598  6.388184       30.18966 
1 1 1 -14 -17 7  o 53.434  19.462  2.8731    3.2546  3.0967    3.4988  1.4374    8.8678  55.405  20.179  72.011  30.218  -16.60571      36.33554 
1 1 1 -14 -17 8  o 173.228 23.240  37.641    9.4742  0.0000    0.0000  37.641    9.4742  ?       ?       173.228 23.240  0.000000       23.23976 
1 1 1 -14 -17 9  o 93.359  18.315  11.026    3.9806  7.9609    4.4192  24.204    9.1641  79.263  22.210  136.899 28.649  -57.63602      36.24930 
1 1 1 -14 -17 10 o 243.128 13.528  72.129    7.9094  76.489    10.779  67.042    11.642  249.375 18.025  232.607 20.956  16.76765       27.64150 
1 1 1 -14 -17 11 o 454.638 22.319  255.551   24.422  258.267   32.541  252.047   36.956  452.827 29.934  444.149 34.741  8.678131       45.85809 
1 1 1 -14 -17 12 o 109.603 21.369  15.285    5.4512  15.285    5.4512  0.0000    0.0000  109.603 21.369  ?       ?       0.000000       21.36892 
1 1 1 -14 -17 13 o 259.266 17.899  82.760    11.135  75.732    12.931  102.913   21.898  246.739 21.936  283.273 32.614  -36.53365      39.30508 
1 1 1 -14 -17 14 o 110.787 23.117  15.749    5.9828  16.868    7.1693  13.183    10.858  114.020 26.543  104.318 35.766  9.702202       44.53879 
1 1 1 -14 -17 15 o 133.731 34.952  23.846    11.408  0.0000    0.0000  23.846    11.408  ?       ?       133.731 34.952  0.000000       34.95207 
1 1 1 -14 -17 16 o 292.376 19.214  105.833   13.488  92.369    20.953  115.359   17.625  266.493 33.291  303.094 24.289  -36.60120      41.20991 
1 1 1 -14 -17 17 o 418.998 22.679  219.361   22.855  208.563   37.350  225.824   28.897  395.115 39.692  420.985 28.602  -25.87085      48.92385 
1 1 1 -14 -17 18 o 326.643 23.644  134.289   18.519  134.289   18.519  0.0000    0.0000  326.643 23.644  ?       ?       0.000000       23.64352 
1 1 1 -14 -17 19 o 150.810 18.043  28.472    6.4390  26.023    7.0958  39.891    15.324  143.127 21.173  170.180 38.233  -27.05222      43.70402 
1 1 1 -14 -17 20 o 211.693 21.905  56.657    11.033  53.081    13.703  63.250    18.606  201.508 29.000  215.411 37.117  -13.90309      47.10326 
1 1 1 -14 -17 21 o 107.091 39.416  14.040    13.404  0.0000    0.0000  14.040    13.404  ?       ?       107.091 39.416  0.000000       39.41574 
1 1 1 -14 -17 22 o 274.446 18.444  94.217    12.150  92.680    14.529  97.793    22.157  269.914 22.501  268.022 35.084  1.891235       41.67924 
1 1 1 -14 -17 23 o 224.178 16.335  62.648    8.7800  52.018    10.663  85.033    15.473  201.410 22.302  255.980 25.372  -54.56981      33.77996 
1 1 1 -14 -17 24 o 174.762 20.345  39.072    8.4236  38.972    11.069  39.210    12.984  170.555 27.842  167.723 33.241  2.831665       43.36073 
1 1 1 -14 -17 25 o 97.450  25.233  12.853    5.9829  12.974    6.0056  -3.1006   68.915  97.902  25.246  133.363 65.124  -35.46116      69.84582 
1 1 1 -14 -17 26 o 123.066 18.991  19.582    5.4610  20.220    6.8442  18.463    9.0594  122.867 23.934  113.784 31.769  9.083549       39.77584 
1 1 1 -14 -17 27 o 62.791  24.928  3.4515    5.6378  4.8498    6.3144  -2.0450   12.519  68.867  26.663  73.366  33.151  -4.498901      42.54356 
1 1 1 -14 -17 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -17 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -16 1  o 295.082 31.797  110.430   22.295  0.0000    0.0000  110.430   22.295  ?       ?       295.082 31.797  0.000000       31.79725 
1 1 1 -14 -16 2  o 59.693  20.250  4.0617    3.4793  5.3297    3.8854  -1.0702   7.8165  66.593  21.349  63.030  27.440  3.563007       34.76686 
1 1 1 -14 -16 3  o 628.882 28.159  492.309   42.644  509.829   77.957  484.828   50.942  617.218 52.824  619.667 34.184  -2.449768      62.91972 
1 1 1 -14 -16 4  o 379.303 40.975  185.901   36.927  185.901   36.927  0.0000    0.0000  379.303 40.975  ?       ?       0.000000       40.97458 
1 1 1 -14 -16 5  o 217.494 64.899  67.581    36.657  0.0000    0.0000  67.581    36.657  ?       ?       217.494 64.899  0.000000       64.89903 
1 1 1 -14 -16 6  o 614.979 23.295  465.886   34.524  452.090   46.220  483.298   51.925  600.481 31.998  618.750 34.901  -18.26849      47.34948 
1 1 1 -14 -16 7  o 337.820 25.662  141.700   20.773  0.0000    0.0000  141.700   20.773  ?       ?       337.820 25.662  0.000000       25.66229 
1 1 1 -14 -16 8  o 247.684 20.118  75.588    11.927  86.295    17.598  66.492    16.220  262.308 28.233  229.308 30.019  33.00023       41.20962 
1 1 1 -14 -16 9  o 204.539 15.233  51.198    7.4683  57.793    12.411  47.455    9.3508  215.249 24.308  195.879 20.056  19.37015       31.51384 
1 1 1 -14 -16 10 o 157.161 17.460  30.508    6.5131  36.185    8.5404  22.617    10.069  170.482 21.207  131.884 31.962  38.59756       38.35794 
1 1 1 -14 -16 11 o 446.791 40.112  257.397   42.807  257.397   42.807  0.0000    0.0000  446.791 40.112  ?       ?       0.000000       40.11190 
1 1 1 -14 -16 12 o 928.621 39.646  1107.50   88.677  1015.89   138.440 1171.24   115.478 840.415 68.834  936.382 51.277  -95.96704      85.83427 
1 1 1 -14 -16 13 o 498.311 22.103  306.408   26.524  274.642   44.160  324.337   33.176  460.393 40.131  509.984 27.042  -49.59186      48.39152 
1 1 1 -14 -16 14 o 266.473 24.945  88.767    15.861  0.0000    0.0000  88.767    15.861  ?       ?       266.473 24.945  0.000000       24.94469 
1 1 1 -14 -16 15 o 476.501 20.959  280.276   24.052  278.057   34.038  282.489   33.992  469.079 30.217  473.022 29.919  -3.943146      42.52349 
1 1 1 -14 -16 16 o 173.879 15.771  37.249    6.5486  35.496    7.8079  41.408    12.025  168.794 19.519  179.524 28.713  -10.73045      34.71917 
1 1 1 -14 -16 17 o 404.954 27.452  207.087   26.680  207.087   26.680  0.0000    0.0000  404.954 27.452  ?       ?       0.000000       27.45210 
1 1 1 -14 -16 18 o 260.014 19.495  83.937    12.149  83.739    18.412  84.090    16.167  254.721 30.549  257.339 26.397  -2.618500      40.37321 
1 1 1 -14 -16 19 o 190.881 19.174  45.478    8.7163  36.191    11.867  56.359    12.845  165.769 30.784  210.064 25.874  -44.29463      40.21342 
1 1 1 -14 -16 20 o 177.227 30.499  41.368    12.579  0.0000    0.0000  41.368    12.579  ?       ?       177.227 30.499  0.000000       30.49866 
1 1 1 -14 -16 21 o 349.533 18.209  151.706   15.313  158.093   20.969  144.409   22.414  352.711 24.783  334.742 27.991  17.96902       37.38524 
1 1 1 -14 -16 22 o 121.699 23.949  19.334    6.7858  13.089    8.4265  30.855    11.445  99.666  31.380  150.757 32.411  -51.09003      45.11316 
1 1 1 -14 -16 23 o 201.995 19.581  51.489    9.4294  45.298    13.058  58.234    13.630  183.861 30.486  210.765 27.438  -26.90456      41.01488 
1 1 1 -14 -16 24 o 272.236 22.364  94.789    14.569  94.789    14.569  0.0000    0.0000  272.236 22.364  ?       ?       0.000000       22.36354 
1 1 1 -14 -16 25 o 190.930 16.353  45.718    7.4652  62.318    9.0390  10.101    13.240  222.822 16.930  96.210  38.200  126.6123       41.78331 
1 1 1 -14 -16 26 o 107.725 27.179  15.947    7.0671  22.414    8.4782  1.2246    12.793  127.529 28.279  79.451  34.835  48.07730       44.86850 
1 1 1 -14 -16 27 o 88.186  36.117  7.5913    12.246  0.0000    0.0000  7.5913    12.246  ?       ?       88.186  36.117  0.000000       36.11656 
1 1 1 -14 -16 28 o 238.864 29.022  78.942    16.393  6.7260    102.611 80.834    16.607  132.112 66.754  241.714 29.039  -109.6017      72.79691 
1 1 1 -14 -16 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -15 1  o 103.908 17.175  13.501    4.1580  9.9446    5.2490  19.491    6.8130  88.446  23.983  123.949 23.630  -35.50347      33.66825 
1 1 1 -14 -15 2  o 419.515 23.316  216.799   23.522  228.195   39.164  210.369   29.419  423.134 38.768  410.593 29.883  12.54126       48.94843 
1 1 1 -14 -15 3  o 503.557 40.072  323.111   48.315  323.111   48.315  0.0000    0.0000  503.557 40.072  ?       ?       0.000000       40.07243 
1 1 1 -14 -15 4  f 396.500 20.136  192.583   19.212  198.795   24.429  182.514   31.103  401.168 25.353  380.778 34.198  20.39008       42.57085 
1 1 1 -14 -15 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -15 6  o 429.852 42.073  236.565   43.103  0.0000    0.0000  236.565   43.103  ?       ?       429.852 42.073  0.000000       42.07295 
1 1 1 -14 -15 7  o 278.501 19.096  95.068    12.762  103.526   19.181  88.351    17.094  288.290 27.908  266.418 26.947  21.87299       38.79428 
1 1 1 -14 -15 8  o 298.745 18.666  109.271   13.395  130.660   23.350  98.778    16.354  323.287 30.269  282.605 24.202  40.68259       38.75500 
1 1 1 -14 -15 9  o 368.717 24.580  167.852   21.755  174.771   32.231  162.061   29.485  371.457 36.408  358.442 34.498  13.01517       50.15611 
1 1 1 -14 -15 10 o 77.212  23.503  7.3627    4.7731  7.3627    4.7731  0.0000    0.0000  77.212  23.503  ?       ?       0.000000       23.50284 
1 1 1 -14 -15 11 f 281.301 16.759  96.739    11.330  81.703    18.770  105.357   14.211  254.381 31.217  292.786 20.229  -38.40465      37.19823 
1 1 1 -14 -15 12 o 183.499 15.910  41.302    6.9786  40.057    10.566  42.266    9.2943  178.568 25.209  184.518 21.252  -5.950439      32.97189 
1 1 1 -14 -15 13 o 445.619 30.202  248.766   32.300  0.0000    0.0000  248.766   32.300  ?       ?       445.619 30.202  0.000000       30.20178 
1 1 1 -14 -15 14 o 444.754 24.595  245.109   26.306  255.926   42.570  238.426   33.459  445.259 40.028  434.714 32.107  10.54498       51.31393 
1 1 1 -14 -15 15 o 244.120 18.062  73.299    10.570  73.699    16.327  73.011    13.868  241.507 28.554  241.918 24.063  -0.4105225     37.34116 
1 1 1 -14 -15 16 o 90.034  28.385  10.075    6.8927  10.075    6.8927  0.0000    0.0000  90.034  28.385  ?       ?       0.000000       28.38546 
1 1 1 -14 -15 17 o 444.284 20.534  243.716   21.965  224.189   30.953  263.526   31.176  420.306 30.716  457.457 28.368  -37.15024      41.81178 
1 1 1 -14 -15 18 o 63.051  23.208  4.0025    4.6471  1.5134    5.3352  11.829    9.4603  57.833  23.779  98.526  33.393  -40.69339      40.99400 
1 1 1 -14 -15 19 o 221.073 15.344  60.113    8.1385  55.116    10.427  67.901    13.018  209.981 20.844  232.231 23.544  -22.25027      31.44516 
1 1 1 -14 -15 20 o 189.471 25.949  46.003    11.558  72.958    77.516  45.390    11.689  201.458 87.063  187.961 26.493  13.49677       91.00488 
1 1 1 -14 -15 21 o 319.691 20.546  127.657   15.774  119.880   25.915  132.233   19.881  299.208 36.639  322.352 25.760  -23.14471      44.78821 
1 1 1 -14 -15 22 o 130.859 22.692  22.065    6.9092  20.638    8.1711  25.644    12.941  124.721 27.843  135.722 37.998  -11.00073      47.10717 
1 1 1 -14 -15 23 o 203.634 21.979  52.739    10.634  52.739    10.634  0.0000    0.0000  203.634 21.979  ?       ?       0.000000       21.97923 
1 1 1 -14 -15 24 o 61.963  24.692  2.9268    5.5514  3.2486    8.4377  2.6811    7.3716  72.480  29.864  67.761  27.916  4.719124       40.87932 
1 1 1 -14 -15 25 o 246.222 22.555  77.907    13.259  66.948    18.238  90.192    19.310  218.556 35.803  257.858 31.683  -39.30228      47.80898 
1 1 1 -14 -15 26 o 238.177 26.056  75.039    14.738  0.0000    0.0000  75.039    14.738  ?       ?       238.177 26.056  0.000000       26.05605 
1 1 1 -14 -15 27 o 219.585 19.814  61.822    10.391  54.701    15.913  67.116    13.720  195.034 35.087  224.488 25.783  -29.45392      43.54092 
1 1 1 -14 -15 28 o 103.807 29.505  15.239    7.7421  14.112    9.6182  17.313    13.048  99.796  33.671  108.603 39.048  -8.807152      51.56011 
1 1 1 -14 -15 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -15 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -14 1  o 208.934 15.577  53.341    7.8008  48.914    11.909  56.667    10.324  197.965 25.511  214.535 20.169  -16.57013      32.52072 
1 1 1 -14 -14 2  o 433.742 28.751  233.068   29.936  233.068   29.936  0.0000    0.0000  433.742 28.751  ?       ?       0.000000       28.75062 
1 1 1 -14 -14 3  o 206.661 13.154  51.992    6.5290  51.545    11.827  52.188    7.8301  203.659 24.550  206.667 15.813  -3.007736      29.20180 
1 1 1 -14 -14 4  o 449.184 22.399  247.236   24.213  252.669   31.314  239.156   38.185  451.911 28.852  436.406 36.579  15.50568       46.58830 
1 1 1 -14 -14 5  o 498.147 24.353  304.669   29.199  0.0000    0.0000  304.669   29.199  ?       ?       498.147 24.353  0.000000       24.35252 
1 1 1 -14 -14 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -14 7  o 311.701 21.255  119.137   15.899  126.831   23.625  112.769   21.495  318.911 31.078  300.890 29.989  18.02124       43.18777 
1 1 1 -14 -14 8  o 176.046 16.400  37.986    6.8899  39.752    9.5029  36.030    10.004  178.973 22.488  169.653 25.189  9.320236       33.76672 
1 1 1 -14 -14 9  o 110.567 15.862  15.151    4.1131  15.151    4.1131  0.0000    0.0000  110.567 15.862  ?       ?       0.000000       15.86210 
1 1 1 -14 -14 10 o 406.812 17.307  201.753   16.959  202.814   24.516  200.780   23.483  405.686 25.155  403.948 24.191  1.737305       34.89948 
1 1 1 -14 -14 11 o 339.709 15.743  140.581   12.877  130.006   18.303  150.946   18.120  324.824 23.498  350.685 21.505  -25.86163      31.85330 
1 1 1 -14 -14 12 o 130.392 30.482  21.908    9.4226  0.0000    0.0000  21.908    9.4226  ?       ?       130.392 30.482  0.000000       30.48165 
1 1 1 -14 -14 13 o 153.871 18.762  29.316    6.8258  29.898    8.3713  28.163    11.791  154.429 23.167  147.264 33.870  7.164932       41.03548 
1 1 1 -14 -14 14 o 750.374 31.704  704.526   57.306  684.834   80.302  724.961   81.804  725.787 46.066  747.399 45.552  -21.61139      64.78490 
1 1 1 -14 -14 15 o 393.662 22.433  191.186   21.232  201.986   25.382  166.022   38.745  403.092 26.224  354.544 46.376  48.54880       53.27670 
1 1 1 -14 -14 16 o 53.964  25.060  -6.5651   7.8417  -6.1346   7.9591  -20.8405  45.833  55.110  25.472  132.166 61.100  -77.05630      66.19672 
1 1 1 -14 -14 17 o 262.538 18.278  84.825    11.513  77.120    18.797  89.451    14.564  245.228 32.552  268.273 22.699  -23.04475      39.68508 
1 1 1 -14 -14 18 o 256.143 19.041  81.027    11.691  83.670    18.789  79.358    14.933  255.680 31.076  251.475 24.925  4.205200       39.83626 
1 1 1 -14 -14 19 o 398.111 25.994  199.167   24.847  0.0000    0.0000  199.167   24.847  ?       ?       398.111 25.994  0.000000       25.99390 
1 1 1 -14 -14 20 o 353.487 17.477  154.033   14.869  149.987   21.203  157.948   20.857  344.709 25.663  354.445 24.525  -9.735718      35.49699 
1 1 1 -14 -14 21 o 404.346 21.023  203.850   20.452  207.467   26.432  198.453   32.284  403.585 27.289  388.450 34.793  15.13528       44.21822 
1 1 1 -14 -14 22 o 239.766 31.762  75.645    17.934  75.645    17.934  0.0000    0.0000  239.766 31.762  ?       ?       0.000000       31.76227 
1 1 1 -14 -14 23 o 52.766  22.448  0.3682    5.0055  0.2910    8.1462  0.4151    6.3444  65.802  28.329  58.946  25.181  6.855854       37.90285 
1 1 1 -14 -14 24 o 346.395 18.144  149.710   15.121  164.759   21.923  136.054   20.883  357.843 25.544  323.912 26.948  33.93112       37.13088 
1 1 1 -14 -14 25 o 310.023 25.448  124.665   18.879  0.0000    0.0000  124.665   18.879  ?       ?       310.023 25.448  0.000000       25.44783 
1 1 1 -14 -14 26 f 128.941 25.865  22.302    7.7713  20.766    10.197  24.430    12.003  120.948 33.682  129.703 36.693  -8.754921      49.80843 
1 1 1 -14 -14 27 o 103.786 25.184  14.623    6.2453  23.735    7.5627  -4.9134   11.074  133.299 24.399  66.146  30.381  67.15269       38.96581 
1 1 1 -14 -14 28 f 166.136 23.123  36.467    9.0233  36.467    9.0233  0.0000    0.0000  166.136 23.123  ?       ?       0.000000       23.12255 
1 1 1 -14 -14 29 o 102.651 27.224  14.805    6.8561  14.000    9.7014  15.609    9.6905  98.755  33.809  103.286 33.765  -4.530930      47.78206 
1 1 1 -14 -14 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -13 1  o 311.095 32.081  120.796   23.750  120.796   23.750  0.0000    0.0000  311.095 32.081  ?       ?       0.000000       32.08102 
1 1 1 -14 -13 2  o 409.298 23.230  205.311   22.861  214.266   25.659  170.850   50.338  417.497 25.580  358.070 60.375  59.42697       65.57076 
1 1 1 -14 -13 3  o 112.672 13.494  15.603    3.5976  16.800    5.9168  14.901    4.5314  115.491 22.024  109.352 17.774  6.139305       28.30165 
1 1 1 -14 -13 4  o 506.223 31.515  317.114   38.325  349.207   63.297  298.539   48.155  521.376 50.935  486.828 41.364  34.54770       65.61501 
1 1 1 -14 -13 5  o 141.394 21.263  24.893    7.0338  0.0000    0.0000  24.893    7.0338  ?       ?       141.394 21.263  0.000000       21.26283 
1 1 1 -14 -13 6  o 279.988 15.163  95.372    10.211  105.979   19.303  91.251    12.032  292.668 27.647  273.355 18.338  19.31250       33.17650 
1 1 1 -14 -13 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -13 8  o 287.824 30.309  103.083   20.745  103.083   20.745  0.0000    0.0000  287.824 30.309  ?       ?       0.000000       30.30851 
1 1 1 -14 -13 9  o 388.073 17.553  183.434   16.403  186.969   21.348  178.339   25.629  390.629 22.735  379.974 28.138  10.65485       36.17496 
1 1 1 -14 -13 10 o 567.568 23.989  394.810   32.797  340.150   45.334  454.836   47.507  521.675 36.220  605.461 32.621  -83.78613      48.74445 
1 1 1 -14 -13 11 o 332.805 30.933  137.958   24.570  0.0000    0.0000  137.958   24.570  ?       ?       332.805 30.933  0.000000       30.93345 
1 1 1 -14 -13 12 o 340.760 18.549  141.847   15.202  125.551   19.291  168.546   24.692  318.879 25.265  368.895 27.933  -50.01593      37.66414 
1 1 1 -14 -13 13 o 142.068 14.287  24.747    4.8338  22.461    5.5244  32.214    9.9842  134.748 17.387  159.697 26.848  -24.94826      31.98585 
1 1 1 -14 -13 14 o 110.709 23.720  15.607    6.1490  15.407    7.5168  16.011    10.691  109.591 28.236  113.093 35.308  -3.502068      45.20999 
1 1 1 -14 -13 15 o 747.241 52.318  738.784   93.787  738.784   93.787  0.0000    0.0000  747.241 52.318  ?       ?       0.000000       52.31840 
1 1 1 -14 -13 16 o 354.653 19.385  154.381   16.535  155.289   21.411  153.040   26.025  353.686 25.241  348.568 31.258  5.118225       40.17670 
1 1 1 -14 -13 17 o 62.467  25.166  2.3204    5.8322  -3.1956   7.2350  12.556    9.8556  56.510  25.398  101.873 34.081  -45.36259      42.50369 
1 1 1 -14 -13 18 o 314.825 23.848  123.337   17.991  0.0000    0.0000  123.337   17.991  ?       ?       314.825 23.848  0.000000       23.84784 
1 1 1 -14 -13 19 o 330.846 19.807  135.184   15.748  141.387   26.820  131.920   19.455  331.318 34.013  324.649 25.015  6.668793       42.22138 
1 1 1 -14 -13 20 o 426.078 26.797  228.877   27.425  229.944   39.618  227.896   38.002  416.617 39.875  416.203 38.247  0.4132385      55.25311 
1 1 1 -14 -13 21 o 369.525 27.863  173.897   24.674  173.897   24.674  0.0000    0.0000  369.525 27.863  ?       ?       0.000000       27.86348 
1 1 1 -14 -13 22 o 117.547 20.339  17.619    5.5630  17.667    7.7433  17.567    7.9973  115.590 28.038  115.089 28.843  0.5006485      40.22533 
1 1 1 -14 -13 23 o 50.361  21.565  0.0632    4.6731  -1.3137   6.0204  2.1503    7.4121  53.786  23.728  67.209  27.869  -13.42322      36.60181 
1 1 1 -14 -13 24 o 171.828 25.665  38.401    10.321  0.0000    0.0000  38.401    10.321  ?       ?       171.828 25.665  0.000000       25.66457 
1 1 1 -14 -13 25 o 85.804  24.517  9.6881    5.3317  14.137    6.3480  -0.9665   9.8240  102.925 25.642  68.922  30.362  34.00229       39.74109 
1 1 1 -14 -13 26 o 249.495 17.735  78.210    10.613  85.741    13.274  64.868    17.668  259.006 21.420  215.294 35.208  43.71231       41.21178 
1 1 1 -14 -13 27 o 149.734 21.249  29.121    7.4658  36.653    10.750  22.101    10.377  164.316 28.107  124.047 33.756  40.26936       43.92597 
1 1 1 -14 -13 28 o 144.328 30.405  29.246    10.259  30.943    10.629  6.1193    39.244  148.377 30.686  117.953 55.201  30.42427       63.15636 
1 1 1 -14 -13 29 o 102.945 26.124  14.707    6.5023  13.809    6.6311  37.170    33.161  99.459  26.951  136.536 57.921  -37.07720      63.88425 
1 1 1 -14 -13 30 o 63.955  28.301  -0.2736   8.6276  0.0000    0.0000  -0.2736   8.6276  ?       ?       63.955  28.301  0.000000       28.30086 
1 1 1 -14 -12 1  o 513.434 27.357  323.898   33.788  310.403   38.599  368.137   69.886  500.944 32.085  533.855 55.010  -32.91061      63.68303 
1 1 1 -14 -12 2  o 404.284 16.175  198.628   15.756  207.286   28.483  194.811   18.913  410.044 28.959  399.736 19.658  10.30801       35.00043 
1 1 1 -14 -12 3  o 759.395 35.507  714.559   64.916  704.246   84.085  729.774   102.136 746.796 46.874  752.773 56.615  -5.976990      73.50102 
1 1 1 -14 -12 4  o 408.287 43.071  210.422   41.816  0.0000    0.0000  210.422   41.816  ?       ?       408.287 43.071  0.000000       43.07117 
1 1 1 -14 -12 5  o 1077.29 40.500  1446.82   105.148 1451.61   129.270 1437.46   180.757 1070.07 50.178  1038.29 72.567  31.77380       88.22588 
1 1 1 -14 -12 6  o 472.929 22.007  273.078   25.057  301.484   44.655  260.024   30.273  491.652 37.914  460.030 27.381  31.62152       46.76770 
1 1 1 -14 -12 7  o 393.807 41.338  195.327   38.717  195.327   38.717  0.0000    0.0000  393.807 41.338  ?       ?       0.000000       41.33791 
1 1 1 -14 -12 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -12 9  o 441.334 19.318  237.355   20.534  218.498   29.404  255.303   28.687  420.862 29.119  455.987 26.169  -35.12497      39.14988 
1 1 1 -14 -12 10 o 303.376 20.161  112.537   14.683  0.0000    0.0000  112.537   14.683  ?       ?       303.376 20.161  0.000000       20.16132 
1 1 1 -14 -12 11 o 366.589 16.425  163.514   14.500  158.445   21.178  167.986   19.894  359.092 24.577  370.346 22.354  -11.25412      33.22209 
1 1 1 -14 -12 12 o 163.972 12.158  32.745    4.7785  33.703    6.1965  31.339    7.5060  165.893 15.657  159.173 19.971  6.719543       25.37668 
1 1 1 -14 -12 13 o 507.628 19.573  314.518   23.943  269.090   35.194  353.660   32.668  465.359 31.511  536.390 25.298  -71.03143      40.40971 
1 1 1 -14 -12 14 o 189.544 16.751  44.035    7.5866  44.035    7.5866  0.0000    0.0000  189.544 16.751  ?       ?       0.000000       16.75121 
1 1 1 -14 -12 15 o 773.760 30.621  744.314   57.089  665.491   76.115  845.680   86.316  720.569 43.963  812.312 44.180  -91.74225      62.32670 
1 1 1 -14 -12 16 o 235.789 16.361  68.033    9.2555  76.432    11.648  53.643    15.245  249.304 19.507  205.177 31.806  44.12730       37.31187 
1 1 1 -14 -12 17 o 290.410 29.909  106.204   20.670  0.0000    0.0000  106.204   20.670  ?       ?       290.410 29.909  0.000000       29.90877 
1 1 1 -14 -12 18 o 381.645 18.029  178.571   16.565  176.153   24.337  180.657   22.610  375.475 27.028  381.327 24.693  -5.852234      36.60935 
1 1 1 -14 -12 19 o 413.609 19.019  210.400   18.941  198.151   27.990  220.747   25.726  396.267 29.468  420.641 25.452  -24.37308      38.93816 
1 1 1 -14 -12 20 o 147.535 30.136  28.414    10.371  28.414    10.371  0.0000    0.0000  147.535 30.136  ?       ?       0.000000       30.13587 
1 1 1 -14 -12 21 f 200.541 20.654  50.277    9.8571  91.822    14.832  17.415    13.191  270.669 22.913  116.716 39.432  153.9534       45.60603 
1 1 1 -14 -12 22 o 96.073  23.201  11.991    5.3200  18.587    8.6147  7.9249    6.7638  118.273 30.099  81.800  28.222  36.47399       41.26057 
1 1 1 -14 -12 23 o 304.516 21.760  116.479   15.892  0.0000    0.0000  116.479   15.892  ?       ?       304.516 21.760  0.000000       21.76031 
1 1 1 -14 -12 24 o 323.623 18.053  130.313   14.049  131.222   18.402  129.043   21.753  321.196 23.902  314.835 28.942  6.360840       37.53598 
1 1 1 -14 -12 25 o 50.039  22.279  -1.6118   5.4291  -10.0762  6.8608  12.568    8.8800  44.166  21.327  97.905  32.339  -53.73920      38.73800 
1 1 1 -14 -12 26 o 170.820 18.333  36.900    7.4424  38.451    11.297  35.710    9.8928  169.211 28.676  164.528 25.750  4.682358       38.53989 
1 1 1 -14 -12 27 o 277.166 23.344  99.685    15.476  99.685    15.476  0.0000    0.0000  277.166 23.344  ?       ?       0.000000       23.34436 
1 1 1 -14 -12 28 o 145.624 16.477  26.871    5.6911  30.214    7.3313  21.801    9.0280  152.699 20.397  124.380 30.340  28.31820       36.55830 
1 1 1 -14 -12 29 o 157.986 20.540  32.540    7.6488  40.366    11.756  26.796    10.072  169.908 29.743  136.796 31.192  33.11179       43.09975 
1 1 1 -14 -12 30 o 145.556 34.864  31.855    12.090  0.0000    0.0000  31.855    12.090  ?       ?       145.556 34.864  0.000000       34.86419 
1 1 1 -14 -11 1  f 362.020 16.375  159.290   14.275  173.363   28.938  154.765   16.411  374.128 32.356  356.382 19.144  17.74637       37.59484 
1 1 1 -14 -11 2  o 233.163 13.638  66.064    7.6433  67.420    9.7326  63.883    12.346  235.086 17.269  227.904 22.742  7.182175       28.55537 
1 1 1 -14 -11 3  o 212.678 22.258  55.659    11.260  0.0000    0.0000  55.659    11.260  ?       ?       212.678 22.258  0.000000       22.25833 
1 1 1 -14 -11 4  o 327.154 15.845  130.063   12.477  163.910   17.921  98.221    17.382  366.622 20.327  282.488 25.771  84.13385       32.82244 
1 1 1 -14 -11 5  o 638.997 30.933  502.235   47.578  511.555   64.430  491.057   70.559  639.983 41.931  624.220 47.169  15.76318       63.11223 
1 1 1 -14 -11 6  o 574.233 31.130  405.955   42.995  405.955   42.995  0.0000    0.0000  574.233 31.130  ?       ?       0.000000       31.13003 
1 1 1 -14 -11 7  o 226.116 13.628  62.145    7.4051  74.347    14.556  57.885    8.6014  245.603 24.892  217.840 16.477  27.76318       29.85140 
1 1 1 -14 -11 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -11 9  o 305.977 20.734  114.433   15.226  0.0000    0.0000  114.433   15.226  ?       ?       305.977 20.734  0.000000       20.73363 
1 1 1 -14 -11 10 f 169.068 22.888  35.468    9.1024  67.425    52.323  34.471    9.2434  227.624 78.495  166.477 23.664  61.14635       81.98463 
1 1 1 -14 -11 11 o 493.673 20.324  297.149   24.171  281.379   33.147  315.058   35.324  477.947 28.861  505.770 29.051  -27.82263      40.95044 
1 1 1 -14 -11 12 o 240.195 14.080  70.176    8.1290  82.670    10.319  49.743    13.197  260.425 16.498  199.439 28.193  60.98659       32.66523 
1 1 1 -14 -11 13 o 630.978 49.717  510.413   75.124  510.413   75.124  0.0000    0.0000  630.978 49.717  ?       ?       0.000000       49.71730 
1 1 1 -14 -11 14 o 461.206 20.714  260.019   23.006  227.135   40.626  275.542   27.912  423.656 40.201  473.635 24.493  -49.97919      47.07496 
1 1 1 -14 -11 15 o 321.098 18.322  126.007   14.145  117.346   23.898  130.676   17.548  305.659 32.903  326.029 22.431  -20.36899      39.82152 
1 1 1 -14 -11 16 o 247.169 26.291  76.104    15.448  0.0000    0.0000  76.104    15.448  ?       ?       247.169 26.291  0.000000       26.29142 
1 1 1 -14 -11 17 o 657.413 28.766  537.606   45.546  522.014   64.706  552.916   64.121  636.980 42.317  657.217 40.610  -20.23706      58.65054 
1 1 1 -14 -11 18 o 269.223 14.683  88.481    9.5072  89.215    13.653  87.790    13.246  268.726 21.217  266.696 20.736  2.029968       29.66706 
1 1 1 -14 -11 19 o 115.059 18.652  16.617    5.0040  16.160    6.3617  17.359    8.1037  112.235 24.192  115.612 29.068  -3.377380      37.81800 
1 1 1 -14 -11 20 o 90.984  25.470  10.615    5.8149  10.925    5.9878  5.4641    24.377  92.266  25.852  116.093 49.470  -23.82710      55.81742 
1 1 1 -14 -11 21 o 431.672 22.669  232.100   23.542  281.122   38.109  201.846   29.938  466.391 34.080  396.804 31.509  69.58682       46.41439 
1 1 1 -14 -11 22 f 421.814 22.902  222.727   23.235  216.677   43.766  225.101   27.418  394.725 46.838  421.076 27.115  -26.35114      54.12051 
1 1 1 -14 -11 23 o 108.584 33.477  15.588    9.6449  -8.1620   75.245  15.985    9.7251  156.161 74.096  109.790 33.574  46.37028       81.34731 
1 1 1 -14 -11 24 o 197.431 16.350  48.392    7.7232  45.727    9.5792  53.341    13.055  190.091 21.236  202.567 27.397  -12.47583      34.66340 
1 1 1 -14 -11 25 o 88.537  22.450  10.278    4.8048  9.2521    6.1498  11.885    7.6980  84.771  26.823  95.080  30.001  -10.30883      40.24359 
1 1 1 -14 -11 26 o 158.697 28.679  33.833    10.584  33.833    10.584  0.0000    0.0000  158.697 28.679  ?       ?       0.000000       28.67900 
1 1 1 -14 -11 27 o 66.983  24.353  5.0564    5.0931  7.2454    6.9162  2.4631    7.5281  78.231  28.388  67.165  27.988  11.06596       39.86495 
1 1 1 -14 -11 28 o 206.287 17.297  53.812    8.5351  43.957    10.881  69.576    13.761  181.554 25.528  229.157 25.294  -47.60310      35.93722 
1 1 1 -14 -11 29 o 252.893 29.305  88.040    17.561  0.0000    0.0000  88.040    17.561  ?       ?       252.893 29.305  0.000000       29.30547 
1 1 1 -14 -11 30 o 87.579  26.731  10.616    6.1688  6.7228    8.8391  14.313    8.6134  78.924  31.252  99.570  31.773  -20.64579      44.56652 
1 1 1 -14 -10 1  o 440.352 19.205  235.937   20.368  244.979   26.205  222.138   32.373  447.667 24.338  424.310 31.834  23.35739       40.07193 
1 1 1 -14 -10 2  o 304.946 18.877  113.328   13.830  0.0000    0.0000  113.328   13.830  ?       ?       304.946 18.877  0.000000       18.87748 
1 1 1 -14 -10 3  o 275.269 13.386  91.947    8.8695  82.538    12.556  101.317   12.530  259.868 20.172  288.392 18.088  -28.52393      27.09379 
1 1 1 -14 -10 4  f 161.616 11.664  31.762    4.5205  29.951    8.4005  32.501    5.3633  155.199 23.125  163.266 13.734  -8.066330      26.89564 
1 1 1 -14 -10 5  o 173.875 23.423  37.463    9.5827  37.463    9.5827  0.0000    0.0000  173.875 23.423  ?       ?       0.000000       23.42329 
1 1 1 -14 -10 6  f 78.850  15.601  7.7977    2.8647  7.4697    4.8178  7.9771    3.5630  78.040  23.583  79.481  18.855  -1.440857      30.19401 
1 1 1 -14 -10 7  o 407.624 18.045  202.046   17.714  205.626   24.550  198.159   25.584  409.881 24.927  401.979 26.510  7.901520       36.38881 
1 1 1 -14 -10 8  o 793.549 56.329  804.463   107.214 860.963   151.649 747.999   151.599 799.878 79.585  738.300 86.702  61.57819       117.6903 
1 1 1 -14 -10 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -10 10 o 758.047 35.046  710.519   63.964  694.778   83.025  733.505   100.329 742.921 46.523  757.127 55.269  -14.20569      72.24314 
1 1 1 -14 -10 11 o 460.605 17.402  257.929   19.316  259.087   29.324  257.042   25.673  459.489 26.547  458.533 23.267  0.9559021      35.30068 
1 1 1 -14 -10 12 o 288.766 20.491  101.997   14.192  101.997   14.192  0.0000    0.0000  288.766 20.491  ?       ?       0.000000       20.49093 
1 1 1 -14 -10 13 o 155.505 13.221  29.508    4.9164  32.929    6.0720  22.997    8.3771  164.023 15.518  134.730 26.698  29.29263       30.88070 
1 1 1 -14 -10 14 o 254.312 18.168  79.055    11.081  70.722    17.018  85.189    14.601  237.745 30.339  263.037 23.231  -25.29176      38.21156 
1 1 1 -14 -10 15 o 256.628 20.609  80.855    12.661  0.0000    0.0000  80.855    12.661  ?       ?       256.628 20.609  0.000000       20.60931 
1 1 1 -14 -10 16 o 489.604 22.690  294.209   26.747  296.733   49.246  293.152   31.855  481.790 42.783  486.978 27.203  -5.187744      50.69883 
1 1 1 -14 -10 17 o 347.932 17.694  147.978   14.814  139.477   20.207  157.854   21.782  335.632 25.120  357.057 25.435  -21.42529      35.74821 
1 1 1 -14 -10 18 o 153.600 16.493  29.083    6.0202  32.433    7.5670  23.307    9.9371  161.603 19.809  134.014 31.285  27.58870       37.02908 
1 1 1 -14 -10 19 o 352.525 25.420  154.745   21.489  154.745   21.489  0.0000    0.0000  352.525 25.420  ?       ?       0.000000       25.42035 
1 1 1 -14 -10 20 o 160.414 15.019  31.657    5.7489  45.923    7.9140  15.718    8.3650  192.985 17.165  109.994 30.459  82.99107       34.96257 
1 1 1 -14 -10 21 o 200.269 15.561  49.334    7.4648  51.369    9.5926  46.209    11.886  203.239 19.801  190.423 26.578  12.81517       33.14281 
1 1 1 -14 -10 22 o 268.098 21.523  89.805    13.814  0.0000    0.0000  89.805    13.814  ?       ?       268.098 21.523  0.000000       21.52270 
1 1 1 -14 -10 23 o 265.202 21.108  88.079    13.403  97.618    19.896  80.152    18.136  274.064 30.591  247.858 30.984  26.20537       43.54089 
1 1 1 -14 -10 24 o 187.339 16.783  43.638    7.5101  42.136    12.072  44.586    9.5922  179.142 28.896  187.643 21.566  -8.501633      36.05651 
1 1 1 -14 -10 25 o 166.759 20.261  35.273    7.9898  35.273    7.9898  0.0000    0.0000  166.759 20.261  ?       ?       0.000000       20.26082 
1 1 1 -14 -10 26 o 112.105 20.695  16.287    5.3948  15.721    6.5989  17.427    9.3679  108.467 25.612  112.342 32.621  -3.874664      41.47414 
1 1 1 -14 -10 27 o 73.417  24.091  6.8235    4.9310  6.0224    7.2276  7.5210    6.7443  75.379  28.693  78.854  28.105  -3.475517      40.16476 
1 1 1 -14 -10 28 o 92.200  32.449  11.213    8.9663  0.0000    0.0000  11.213    8.9663  ?       ?       92.200  32.449  0.000000       32.44944 
1 1 1 -14 -10 29 o 119.947 19.090  18.692    5.3430  13.810    7.1132  25.013    8.0938  99.445  28.286  135.695 25.646  -36.24963      38.18148 
1 1 1 -14 -10 30 o 215.575 16.104  58.837    8.3208  71.091    10.808  41.003    13.039  234.803 19.234  167.427 33.428  67.37544       38.56665 
1 1 1 -14 -9  1  o 728.696 48.322  666.561   84.530  0.0000    0.0000  666.561   84.530  ?       ?       728.696 48.322  0.000000       48.32180 
1 1 1 -14 -9  2  f 290.820 14.849  102.700   10.391  103.777   13.599  101.188   16.108  291.738 19.418  287.404 23.417  4.334198       30.42072 
1 1 1 -14 -9  3  o 266.838 13.887  86.432    8.9153  75.674    15.811  91.447    10.795  247.626 26.877  274.200 16.382  -26.57423      31.47645 
1 1 1 -14 -9  4  o 715.059 88.437  696.666   149.421 696.666   149.421 0.0000    0.0000  715.059 88.437  ?       ?       0.000000       88.43745 
1 1 1 -14 -9  5  o 660.779 36.509  539.294   58.016  546.657   67.535  518.554   113.338 662.674 42.436  624.585 76.777  38.08850       87.72398 
1 1 1 -14 -9  6  o 376.616 15.355  172.122   13.932  149.686   21.227  189.102   18.467  349.527 25.327  394.176 19.465  -44.64905      31.94287 
1 1 1 -14 -9  7  f 843.528 33.678  875.525   68.447  838.247   89.758  927.326   105.807 818.919 45.579  857.558 51.341  -38.63910      68.65412 
1 1 1 -14 -9  8  o 137.961 19.973  23.592    6.4590  0.0000    0.0000  23.592    6.4590  ?       ?       137.961 19.973  0.000000       19.97278 
1 1 1 -14 -9  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -9  10 o 1358.36 51.978  2333.28   170.144 2331.50   242.774 2335.01   238.522 1323.78 76.287  1327.24 74.741  -3.455688      106.7980 
1 1 1 -14 -9  11 o 736.321 37.431  672.456   66.320  672.456   66.320  0.0000    0.0000  736.321 37.431  ?       ?       0.000000       37.43061 
1 1 1 -14 -9  12 o 497.516 22.243  302.161   26.649  307.132   38.394  297.539   37.018  498.632 32.064  490.985 31.394  7.647552       44.87413 
1 1 1 -14 -9  13 o 442.108 17.855  237.834   19.018  194.023   28.260  274.100   25.712  396.349 29.751  473.583 22.553  -77.23383      37.33291 
1 1 1 -14 -9  14 o 575.521 28.887  408.022   40.009  0.0000    0.0000  408.022   40.009  ?       ?       575.521 28.887  0.000000       28.88696 
1 1 1 -14 -9  15 o 341.581 16.266  142.045   13.375  134.768   18.852  149.420   18.979  331.103 23.742  348.996 22.648  -17.89380      32.81177 
1 1 1 -14 -9  16 o 379.487 15.981  175.329   14.608  162.819   22.448  184.520   19.240  363.183 25.769  388.245 20.601  -25.06186      32.99135 
1 1 1 -14 -9  17 o 346.008 17.461  146.221   14.539  142.177   20.102  150.656   21.053  339.202 24.716  349.078 25.150  -9.875488      35.26225 
1 1 1 -14 -9  18 o 307.070 23.149  116.565   17.035  116.565   17.035  0.0000    0.0000  307.070 23.149  ?       ?       0.000000       23.14910 
1 1 1 -14 -9  19 o 83.996  17.842  8.9433    3.5062  19.173    6.6519  5.0077    4.1259  122.803 23.289  65.712  22.052  57.09076       32.07277 
1 1 1 -14 -9  20 o 179.688 15.221  39.655    6.5410  33.200    8.5811  48.607    10.105  162.575 22.463  197.513 21.541  -34.93820      31.12180 
1 1 1 -14 -9  21 o 268.792 18.733  89.217    12.080  0.0000    0.0000  89.217    12.080  ?       ?       268.792 18.733  0.000000       18.73297 
1 1 1 -14 -9  22 o 178.126 15.331  39.122    6.5287  39.780    8.5182  38.185    10.164  178.299 20.141  173.002 25.065  5.297256       32.15462 
1 1 1 -14 -9  23 o 142.782 19.383  25.670    6.5091  24.955    9.4922  26.305    8.9430  137.372 29.502  141.996 27.075  -4.624268      40.04289 
1 1 1 -14 -9  24 o 137.958 29.472  25.326    9.5179  25.326    9.5179  0.0000    0.0000  137.958 29.472  ?       ?       0.000000       29.47194 
1 1 1 -14 -9  25 o 59.268  23.375  2.7636    4.9272  3.6574    6.9668  1.8692    6.9694  69.116  27.621  64.688  26.940  4.427467       38.58403 
1 1 1 -14 -9  26 o 71.234  22.845  6.3824    4.4486  8.5346    5.8939  3.5333    6.7816  81.610  26.307  67.846  27.205  13.76422       37.84373 
1 1 1 -14 -9  27 o 149.399 28.879  30.353    10.039  0.0000    0.0000  30.353    10.039  ?       ?       149.399 28.879  0.000000       28.87861 
1 1 1 -14 -9  28 o 203.274 17.127  52.167    8.3268  49.799    14.004  53.463    10.357  189.049 31.812  203.351 21.417  -14.30177      38.34899 
1 1 1 -14 -9  29 o 294.885 21.925  113.000   15.497  110.359   23.627  114.994   20.531  275.228 36.453  289.029 29.852  -13.80063      47.11662 
1 1 1 -14 -9  30 o 246.465 22.705  80.149    13.358  80.149    13.358  0.0000    0.0000  246.465 22.705  ?       ?       0.000000       22.70452 
1 1 1 -14 -8  1  o 339.893 13.858  140.070   11.348  131.262   18.861  145.068   14.207  327.544 24.018  345.525 17.084  -17.98047      29.47463 
1 1 1 -14 -8  2  o 741.803 26.641  671.788   47.634  647.357   63.712  702.753   71.726  724.593 36.538  753.688 39.558  -29.09460      53.85038 
1 1 1 -14 -8  3  o 502.889 24.597  308.612   29.772  294.947   33.773  356.255   63.061  490.655 28.636  531.957 49.677  -41.30222      57.33936 
1 1 1 -14 -8  4  o 278.909 27.905  95.855    18.538  95.855    18.538  0.0000    0.0000  278.909 27.905  ?       ?       0.000000       27.90539 
1 1 1 -14 -8  5  o 549.807 20.775  367.672   27.527  379.277   43.266  359.780   35.680  555.461 32.404  542.369 27.337  13.09222       42.39509 
1 1 1 -14 -8  6  o 316.904 16.347  122.021   12.465  116.394   20.843  125.153   15.552  307.455 28.401  320.414 20.207  -12.95908      34.85640 
1 1 1 -14 -8  7  o 188.852 18.465  43.677    8.3113  0.0000    0.0000  43.677    8.3113  ?       ?       188.852 18.465  0.000000       18.46496 
1 1 1 -14 -8  8  o 98.679  16.917  12.135    3.8852  16.377    5.5692  8.1139    5.4228  114.334 20.948  81.609  25.092  32.72483       32.68666 
1 1 1 -14 -8  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -8  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -8  11 o 393.836 22.137  189.378   20.963  182.239   31.680  194.940   27.961  383.184 34.618  397.922 29.311  -14.73743      45.35997 
1 1 1 -14 -8  12 o 550.336 28.382  371.845   37.582  264.899   54.876  466.314   51.576  455.588 50.753  613.887 34.944  -158.2989      61.61930 
1 1 1 -14 -8  13 o 638.025 38.766  507.246   59.432  0.0000    0.0000  507.246   59.432  ?       ?       638.025 38.766  0.000000       38.76643 
1 1 1 -14 -8  14 o 243.009 16.135  71.978    9.4126  39.718    40.409  73.829    9.6788  185.979 68.440  246.091 16.384  -60.11177      70.37353 
1 1 1 -14 -8  15 o 77.998  17.176  7.6796    3.1468  6.0252    4.1595  9.8938    4.8120  70.536  22.024  88.348  22.502  -17.81204      31.48660 
1 1 1 -14 -8  16 o 672.928 28.560  558.888   46.293  545.667   66.485  571.330   64.498  656.495 42.171  673.477 39.846  -16.98187      58.01813 
1 1 1 -14 -8  17 o 484.664 29.121  291.501   33.917  291.501   33.917  0.0000    0.0000  484.664 29.121  ?       ?       0.000000       29.12054 
1 1 1 -14 -8  18 o 492.509 17.436  296.149   20.699  332.632   29.515  260.839   29.036  519.605 23.590  458.846 26.322  60.75894       35.34599 
1 1 1 -14 -8  19 o 370.440 16.097  167.600   14.361  160.925   22.354  172.292   18.740  359.654 25.919  374.143 20.829  -14.48975      33.25158 
1 1 1 -14 -8  20 o 286.312 24.133  102.135   16.526  0.0000    0.0000  102.135   16.526  ?       ?       286.312 24.133  0.000000       24.13271 
1 1 1 -14 -8  21 o 341.229 15.421  142.531   12.671  147.106   19.877  139.400   16.446  343.273 24.138  335.717 20.387  7.555756       31.59594 
1 1 1 -14 -8  22 o 66.202  22.619  5.0658    4.3417  12.460    6.0174  -2.9643   6.2707  97.930  25.280  52.051  23.497  45.87898       34.51297 
1 1 1 -14 -8  23 o 113.275 26.398  16.825    7.0850  16.825    7.0850  0.0000    0.0000  113.275 26.398  ?       ?       0.000000       26.39816 
1 1 1 -14 -8  24 o 184.714 18.227  42.616    8.0225  45.784    12.184  40.190    10.659  187.620 27.734  176.439 25.785  11.18071       37.86879 
1 1 1 -14 -8  25 o 45.384  19.897  -0.7662   4.1727  0.6779    6.7510  -1.6589   5.3080  61.129  26.041  49.432  22.018  11.69772       34.10111 
1 1 1 -14 -8  26 o 55.222  23.901  -0.1496   5.8593  0.0000    0.0000  -0.1496   5.8593  ?       ?       55.222  23.901  0.000000       23.90087 
1 1 1 -14 -8  27 o 340.114 15.765  144.026   12.910  157.975   20.214  134.418   16.777  349.258 24.122  324.297 21.550  24.96048       32.34612 
1 1 1 -14 -8  28 o 61.057  23.309  3.6830    4.7784  -3.7974   6.3495  13.452    7.2562  49.887  22.947  98.759  28.719  -48.87159      36.76088 
1 1 1 -14 -8  29 o 124.798 22.425  20.689    6.5082  15.895    9.3566  25.184    9.0585  105.223 33.058  134.385 28.787  -29.16222      43.83556 
1 1 1 -14 -8  30 o 116.457 30.747  19.616    8.7704  12.592    9.4572  62.779    23.443  94.867  33.331  187.370 50.632  -92.50305      60.61795 
1 1 1 -14 -7  1  o 84.272  14.436  8.8375    2.8314  10.072    5.6368  8.4211    3.2745  89.699  25.065  81.848  17.123  7.850662       30.35510 
1 1 1 -14 -7  2  o 452.944 25.464  250.541   27.733  250.707   64.940  250.504   30.671  440.674 62.816  452.316 28.227  -11.64139      68.86718 
1 1 1 -14 -7  3  o 275.639 17.334  92.436    11.477  92.436    11.477  0.0000    0.0000  275.639 17.334  ?       ?       0.000000       17.33392 
1 1 1 -14 -7  4  o 485.862 20.653  287.077   24.170  284.854   29.945  291.233   40.943  482.981 25.774  486.013 35.131  -3.031982      43.57209 
1 1 1 -14 -7  5  o 305.979 16.994  113.800   12.504  119.318   19.135  109.687   16.520  311.995 25.630  299.509 23.022  12.48685       34.45175 
1 1 1 -14 -7  6  o 458.801 21.658  256.294   23.922  0.0000    0.0000  256.294   23.922  ?       ?       458.801 21.658  0.000000       21.65794 
1 1 1 -14 -7  7  o 718.798 31.827  633.809   55.094  640.641   72.112  624.229   85.390  718.568 41.748  704.878 50.513  13.68958       65.53178 
1 1 1 -14 -7  8  f 670.784 23.594  548.228   38.149  524.461   59.385  564.927   49.778  651.291 37.932  678.857 30.450  -27.56616      48.64205 
1 1 1 -14 -7  9  o 946.888 43.754  1115.86   99.752  1115.86   99.752  0.0000    0.0000  946.888 43.754  ?       ?       0.000000       43.75404 
1 1 1 -14 -7  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -7  11 o 372.621 14.985  168.492   13.453  146.462   20.088  186.408   18.116  345.841 24.213  391.314 19.235  -45.47305      30.92282 
1 1 1 -14 -7  12 o 428.328 22.590  224.028   23.278  228.115   45.356  222.567   27.122  425.250 44.854  426.011 26.502  -0.7614441     52.09815 
1 1 1 -14 -7  13 o 93.952  21.792  11.175    4.8469  0.0000    0.0000  11.175    4.8469  ?       ?       93.952  21.792  0.000000       21.79215 
1 1 1 -14 -7  14 o 537.173 23.530  352.818   30.441  369.064   39.834  330.010   47.199  547.166 30.272  514.094 38.304  33.07227       48.82181 
1 1 1 -14 -7  15 o 249.903 12.351  75.820    7.4287  80.059    11.432  72.723    9.7731  255.901 18.633  244.148 16.681  11.75238       25.00836 
1 1 1 -14 -7  16 o 405.958 26.990  203.324   26.302  203.324   26.302  0.0000    0.0000  405.958 26.990  ?       ?       0.000000       26.98998 
1 1 1 -14 -7  17 o 470.184 15.995  269.084   18.130  254.035   22.366  297.920   30.960  455.653 20.383  491.421 26.190  -35.76764      33.18711 
1 1 1 -14 -7  18 o 376.526 17.595  173.228   15.950  160.930   22.728  185.161   22.389  360.186 26.318  387.307 24.063  -27.12085      35.66019 
1 1 1 -14 -7  19 o 48.740  21.603  -1.6265   5.0467  0.0000    0.0000  -1.6265   5.0467  ?       ?       48.740  21.603  0.000000       21.60275 
1 1 1 -14 -7  20 o 295.181 15.517  106.551   11.019  107.123   15.316  105.937   15.866  294.177 21.719  292.213 22.667  1.963501       31.39264 
1 1 1 -14 -7  21 o 257.914 13.228  81.207    8.2089  77.832    12.723  83.614    10.744  250.268 21.259  260.732 17.164  -10.46318      27.32299 
1 1 1 -14 -7  22 f 338.946 20.017  142.409   16.307  149.225   19.797  128.024   28.759  345.088 23.910  310.083 39.298  35.00577       46.00051 
1 1 1 -14 -7  23 o 188.218 17.866  44.051    8.0212  42.436    8.9550  50.609    18.041  183.851 20.525  191.708 40.263  -7.857346      45.19294 
1 1 1 -14 -7  24 o 384.434 24.251  187.078   22.393  179.856   35.414  191.890   28.906  361.634 41.302  383.370 31.509  -21.73624      51.94896 
1 1 1 -14 -7  25 o 79.845  21.903  8.2811    4.3486  5.6444    7.8791  9.4362    5.2148  77.024  29.794  85.042  24.229  -8.018074      38.40271 
1 1 1 -14 -7  26 o 106.599 27.449  15.304    7.1066  47.751    52.359  14.695    7.1730  163.273 71.051  104.388 27.920  58.88509       76.33955 
1 1 1 -14 -7  27 o 418.813 18.625  220.819   18.784  217.307   27.214  224.015   25.961  405.178 27.992  413.743 26.124  -8.564575      38.28855 
1 1 1 -14 -7  28 o 173.747 14.292  37.664    5.9420  39.259    9.0733  36.467    7.8627  173.625 22.150  168.536 19.695  5.088974       29.63940 
1 1 1 -14 -7  29 o 117.155 32.330  19.846    9.4426  19.846    9.4426  0.0000    0.0000  117.155 32.330  ?       ?       0.000000       32.33038 
1 1 1 -14 -7  30 o 112.981 21.611  17.039    5.6801  20.775    9.2694  14.792    7.1876  119.391 31.650  102.289 28.199  17.10177       42.39028 
1 1 1 -14 -6  1  o 93.652  11.007  10.749    2.4411  15.735    5.9177  9.7264    2.6798  111.826 22.696  88.755  12.882  23.07111       26.09702 
1 1 1 -14 -6  2  o 748.126 41.886  692.265   75.351  692.265   75.351  0.0000    0.0000  748.126 41.886  ?       ?       0.000000       41.88606 
1 1 1 -14 -6  3  o 195.553 13.424  46.481    6.2991  50.421    11.369  44.735    7.5667  202.318 23.726  191.481 16.530  10.83708       28.91662 
1 1 1 -14 -6  4  o 216.205 10.038  56.619    5.2253  59.550    8.3072  54.700    6.7215  221.222 15.655  212.235 13.183  8.986526       20.46666 
1 1 1 -14 -6  5  o 479.198 34.481  282.765   39.624  0.0000    0.0000  282.765   39.624  ?       ?       479.198 34.481  0.000000       34.48082 
1 1 1 -14 -6  6  o 350.065 16.985  148.828   14.312  167.300   26.897  141.533   16.903  368.848 30.477  340.857 20.638  27.99017       36.80701 
1 1 1 -14 -6  7  f 38.298  15.480  0.7430    2.2148  2.2249    3.0618  -0.8836   3.2078  49.938  18.750  39.565  17.392  10.37279       25.57423 
1 1 1 -14 -6  8  o 375.549 18.448  171.467   16.675  168.111   23.984  174.607   23.200  370.341 27.010  377.753 25.590  -7.411835      37.20765 
1 1 1 -14 -6  9  o 322.794 15.301  126.488   11.891  128.663   14.951  122.746   19.614  325.052 19.137  316.303 25.912  8.749603       32.21258 
1 1 1 -14 -6  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -6  11 o 403.381 24.429  198.999   23.679  170.957   34.614  223.666   32.463  369.838 39.371  425.887 31.803  -56.04984      50.61129 
1 1 1 -14 -6  12 o 568.191 26.738  395.246   36.574  0.0000    0.0000  395.246   36.574  ?       ?       568.191 26.738  0.000000       26.73758 
1 1 1 -14 -6  13 o 674.722 29.261  559.006   47.551  598.728   78.226  535.727   59.885  689.096 47.308  656.726 37.932  32.37091       60.63708 
1 1 1 -14 -6  14 o 619.238 24.905  469.185   37.157  499.612   55.824  444.983   49.789  634.153 36.618  599.305 34.558  34.84698       50.35028 
1 1 1 -14 -6  15 o 155.595 24.805  30.310    9.0052  30.310    9.0052  0.0000    0.0000  155.595 24.805  ?       ?       0.000000       24.80496 
1 1 1 -14 -6  16 o 75.365  13.005  7.0786    2.2809  13.438    4.3730  4.7020    2.6733  103.627 18.140  61.378  17.301  42.24911       25.06734 
1 1 1 -14 -6  17 o 708.114 23.523  615.141   40.158  658.109   59.538  579.276   54.394  726.148 34.056  681.772 33.146  44.37634       47.52367 
1 1 1 -14 -6  18 o 226.861 20.746  63.485    11.237  0.0000    0.0000  63.485    11.237  ?       ?       226.861 20.746  0.000000       20.74606 
1 1 1 -14 -6  19 o 396.709 22.075  193.974   21.059  232.533   27.317  137.485   33.063  432.654 26.276  324.123 43.337  108.5305       50.68087 
1 1 1 -14 -6  20 o 90.101  20.563  10.363    4.3740  20.266    6.6407  2.7743    5.8130  126.413 22.588  63.638  25.297  62.77551       33.91409 
1 1 1 -14 -6  21 o 401.066 16.370  197.077   15.817  200.762   25.218  194.687   20.309  400.233 26.243  396.612 21.288  3.621002       33.79180 
1 1 1 -14 -6  22 f 122.545 24.792  19.397    7.0825  19.397    7.0825  0.0000    0.0000  122.545 24.792  ?       ?       0.000000       24.79185 
1 1 1 -14 -6  23 o 174.626 17.591  37.934    7.3150  47.800    12.344  32.593    9.0815  192.581 27.315  159.557 24.345  33.02489       36.58949 
1 1 1 -14 -6  24 o 162.480 14.696  32.646    5.7023  20.539    10.997  37.098    6.6690  122.829 35.246  172.874 16.167  -50.04458      38.77659 
1 1 1 -14 -6  25 o 74.025  26.280  6.3098    5.8912  0.0000    0.0000  6.3098    5.8912  ?       ?       74.025  26.280  0.000000       26.27995 
1 1 1 -14 -6  26 o 98.742  19.434  12.608    4.4679  5.6548    8.2054  15.538    5.3268  77.395  30.273  109.394 20.932  -31.99876      36.80464 
1 1 1 -14 -6  27 o 154.861 23.261  31.357    8.4281  -29.0002  48.893  33.205    8.5562  113.955 55.471  159.640 22.851  -45.68423      59.99299 
1 1 1 -14 -6  28 o 238.276 22.397  73.643    12.733  73.643    12.733  0.0000    0.0000  238.276 22.397  ?       ?       0.000000       22.39676 
1 1 1 -14 -6  29 o 112.080 18.344  16.287    4.7922  16.519    7.2151  16.103    6.4104  108.890 27.456  108.572 24.976  0.3177338      37.11680 
1 1 1 -14 -6  30 o 214.131 20.041  59.431    10.240  62.386    16.245  57.482    13.191  207.559 33.563  204.762 27.369  2.796204       43.30757 
1 1 1 -14 -5  1  o 786.983 40.912  764.229   77.465  764.229   77.465  0.0000    0.0000  786.983 40.912  ?       ?       0.000000       40.91227 
1 1 1 -14 -5  2  o 546.587 27.804  364.809   36.570  340.724   52.478  387.547   50.990  524.394 41.797  560.712 37.889  -36.31830      56.41454 
1 1 1 -14 -5  3  o 430.698 19.551  225.384   20.276  236.355   26.544  210.013   31.419  440.171 25.082  413.500 31.715  26.67099       40.43444 
1 1 1 -14 -5  4  o 650.045 32.481  517.718   50.813  0.0000    0.0000  517.718   50.813  ?       ?       650.045 32.481  0.000000       32.48107 
1 1 1 -14 -5  5  o 547.262 19.652  363.684   25.923  361.484   34.503  366.535   39.282  544.322 26.334  547.302 29.842  -2.979858      39.79967 
1 1 1 -14 -5  6  o 555.949 21.002  375.673   28.138  355.250   37.527  401.901   42.526  538.929 28.949  572.817 30.865  -33.88831      42.31650 
1 1 1 -14 -5  7  o 196.653 12.534  46.966    5.9200  44.598    10.285  48.139    7.2394  190.235 22.851  198.826 15.197  -8.590988      27.44300 
1 1 1 -14 -5  8  o 490.468 25.175  293.624   29.711  293.624   29.711  0.0000    0.0000  490.468 25.175  ?       ?       0.000000       25.17536 
1 1 1 -14 -5  9  o 243.168 16.355  71.969    9.5453  60.682    14.591  80.414    12.621  221.295 27.931  256.525 20.550  -35.23061      34.67673 
1 1 1 -14 -5  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -5  11 o 74.643  20.520  6.9797    3.8121  0.0000    0.0000  6.9797    3.8121  ?       ?       74.643  20.520  0.000000       20.51992 
1 1 1 -14 -5  12 o 554.373 33.593  379.205   44.749  337.706   84.879  395.180   52.662  504.184 71.755  563.906 38.921  -59.72202      81.63080 
1 1 1 -14 -5  13 o 262.861 11.785  83.778    7.4601  83.662    11.658  83.859    9.7081  261.821 18.563  262.580 15.382  -0.7593994     24.10774 
1 1 1 -14 -5  14 o 171.480 16.177  35.985    6.6179  35.985    6.6179  0.0000    0.0000  171.480 16.177  ?       ?       0.000000       16.17670 
1 1 1 -14 -5  15 o 193.723 13.290  45.681    6.1781  66.823    10.579  34.738    7.6108  233.659 18.915  167.939 19.111  65.71970       26.88904 
1 1 1 -14 -5  16 o 112.852 12.186  15.605    3.2675  17.974    6.4603  14.791    3.7877  119.280 23.270  109.449 14.707  9.831528       27.52746 
1 1 1 -14 -5  17 o 140.018 18.426  24.284    6.0777  26.083    10.071  23.253    7.6222  142.676 30.181  135.779 24.137  6.897202       38.64574 
1 1 1 -14 -5  18 o 334.725 19.681  137.376   15.834  121.219   41.978  140.056   17.097  295.824 60.811  337.603 21.082  -41.77890      64.36163 
1 1 1 -14 -5  19 o 546.623 24.640  369.500   32.433  396.446   49.809  349.665   42.733  557.895 37.193  526.213 33.817  31.68188       50.26817 
1 1 1 -14 -5  20 o 95.780  19.732  11.657    4.4109  7.6897    6.5662  14.919    5.9545  81.407  27.816  107.904 23.523  -26.49667      36.42855 
1 1 1 -14 -5  21 o 179.910 29.137  41.629    12.223  41.629    12.223  0.0000    0.0000  179.910 29.137  ?       ?       0.000000       29.13743 
1 1 1 -14 -5  22 o 128.330 15.627  20.451    4.7419  23.810    9.3029  19.272    5.5116  134.653 29.440  123.681 19.071  10.97211       35.07681 
1 1 1 -14 -5  23 o 438.809 25.456  243.377   26.852  267.227   41.443  226.121   35.252  447.015 38.785  414.185 35.599  32.82938       52.64582 
1 1 1 -14 -5  24 o 213.681 17.217  56.722    8.8067  0.0000    0.0000  56.722    8.8067  ?       ?       213.681 17.217  0.000000       17.21699 
1 1 1 -14 -5  25 o 352.327 22.354  157.102   18.916  170.276   29.034  147.384   24.935  356.240 34.177  333.975 31.290  22.26514       46.33743 
1 1 1 -14 -5  26 o 175.979 17.357  38.893    7.2782  37.507    12.213  39.656    9.0633  165.751 31.675  175.793 21.824  -10.04240      38.46571 
1 1 1 -14 -5  27 o 141.911 23.205  26.427    7.6756  26.427    7.6756  0.0000    0.0000  141.911 23.205  ?       ?       0.000000       23.20469 
1 1 1 -14 -5  28 o 201.278 14.293  50.486    6.9004  54.823    10.228  46.863    9.3482  206.281 20.823  190.700 20.633  15.58141       29.31424 
1 1 1 -14 -5  29 o 103.692 20.643  14.239    4.9861  14.807    7.4773  13.785    6.6909  102.507 28.949  99.548  27.113  2.959015       39.66263 
1 1 1 -14 -5  30 o 91.737  27.107  11.701    6.4200  0.0000    0.0000  11.701    6.4200  ?       ?       91.737  27.107  0.000000       27.10695 
1 1 1 -14 -4  1  o 700.421 34.982  601.728   58.967  575.340   83.978  627.392   82.817  678.549 51.651  710.089 48.602  -31.54028      70.92242 
1 1 1 -14 -4  2  o 459.478 21.048  256.637   23.286  249.722   30.123  266.905   36.707  452.068 27.734  466.313 32.815  -14.24545      42.96482 
1 1 1 -14 -4  3  o 671.107 37.313  553.819   60.218  0.0000    0.0000  553.819   60.218  ?       ?       671.107 37.313  0.000000       37.31339 
1 1 1 -14 -4  4  o 249.660 15.813  75.755    9.4821  68.228    14.101  81.968    12.811  235.576 25.184  259.142 20.648  -23.56599      32.56624 
1 1 1 -14 -4  5  o 376.144 15.522  171.559   14.065  177.863   20.506  165.957   19.329  382.102 22.326  369.130 21.787  12.97232       31.19484 
1 1 1 -14 -4  6  o 116.563 10.886  16.567    3.0281  11.339    4.8279  19.957    3.8878  94.786  21.583  127.823 12.769  -33.03737      25.07738 
1 1 1 -14 -4  7  o 452.674 26.799  250.432   29.157  250.432   29.157  0.0000    0.0000  452.674 26.799  ?       ?       0.000000       26.79901 
1 1 1 -14 -4  8  o 414.374 17.188  208.428   17.158  217.017   25.063  200.852   23.539  421.607 24.732  405.656 24.144  15.95126       34.56323 
1 1 1 -14 -4  9  o 262.009 11.622  83.185    7.3334  65.677    10.639  99.032    10.122  231.885 19.176  285.621 14.729  -53.73537      24.17950 
1 1 1 -14 -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -4  11 o 464.699 20.106  262.778   22.504  256.411   27.768  274.963   38.413  457.972 25.212  471.938 33.941  -13.96640      42.27981 
1 1 1 -14 -4  12 o 260.076 11.561  81.988    7.2408  75.518    11.340  86.441    9.4082  248.672 19.034  266.732 14.667  -18.05977      24.02937 
1 1 1 -14 -4  13 o 185.270 17.996  42.054    7.9482  41.068    11.449  42.972    11.043  181.407 26.960  186.006 25.242  -4.599060      36.93237 
1 1 1 -14 -4  14 o 332.258 19.362  134.652   15.464  140.326   17.875  117.769   30.833  338.712 21.978  304.329 43.176  34.38312       48.44761 
1 1 1 -14 -4  15 o 244.296 11.108  72.375    6.5339  111.694   11.162  51.880    8.0589  303.065 15.305  206.105 16.329  96.96017       22.38087 
1 1 1 -14 -4  16 o 296.899 13.716  107.104   9.8048  124.740   17.331  98.803    11.891  318.754 22.669  284.559 17.391  34.19492       28.57144 
1 1 1 -14 -4  17 o 610.492 36.114  467.449   52.990  0.0000    0.0000  467.449   52.990  ?       ?       610.492 36.114  0.000000       36.11431 
1 1 1 -14 -4  18 o 128.404 16.799  20.415    5.0828  35.185    11.676  16.962    5.6458  165.918 30.264  116.018 20.926  49.90072       36.79452 
1 1 1 -14 -4  19 f 286.144 15.751  100.047   10.839  106.818   20.048  97.250    12.884  291.679 28.847  281.307 19.085  10.37186       34.58853 
1 1 1 -14 -4  20 o 222.867 33.452  64.031    17.444  64.031    17.444  0.0000    0.0000  222.867 33.452  ?       ?       0.000000       33.45238 
1 1 1 -14 -4  21 o 113.556 21.104  16.398    5.5727  18.139    11.125  15.814    6.4388  117.920 35.879  110.678 24.722  7.242279       43.57127 
1 1 1 -14 -4  22 o 47.489  20.211  0.1406    4.0597  -16.0159  9.6775  3.5910    4.4722  50.951  24.773  60.827  22.697  -9.876080      33.59859 
1 1 1 -14 -4  23 o 47.087  21.037  -1.8103   4.8839  0.0000    0.0000  -1.8103   4.8839  ?       ?       47.087  21.037  0.000000       21.03669 
1 1 1 -14 -4  24 o 234.474 18.712  68.597    10.504  91.576    19.205  58.787    12.548  264.414 30.652  214.365 24.696  50.04970       39.36309 
1 1 1 -14 -4  25 o 313.672 17.291  122.358   13.044  132.999   25.611  118.631   15.157  314.149 34.326  306.988 20.569  7.160828       40.01720 
1 1 1 -14 -4  26 o 158.121 40.316  36.618    15.435  36.618    15.435  0.0000    0.0000  158.121 40.316  ?       ?       0.000000       40.31611 
1 1 1 -14 -4  27 o 109.648 21.274  15.765    5.4283  5.3673    11.344  18.853    6.1821  83.466  34.532  119.780 22.195  -36.31429      41.04942 
1 1 1 -14 -4  28 o 78.741  22.658  8.2308    4.5384  -7.8983   11.467  11.226    4.9419  63.789  29.848  91.591  22.511  -27.80219      37.38559 
1 1 1 -14 -4  29 o 72.707  24.376  6.7877    5.0413  0.0000    0.0000  6.7877    5.0413  ?       ?       72.707  24.376  0.000000       24.37591 
1 1 1 -14 -3  1  o 318.783 15.756  123.297   12.088  121.152   15.661  126.459   19.014  315.408 20.680  321.687 24.671  -6.278503      32.19218 
1 1 1 -14 -3  2  o 151.039 13.207  27.799    4.7674  0.0000    0.0000  27.799    4.7674  ?       ?       151.039 13.207  0.000000       13.20676 
1 1 1 -14 -3  3  o 658.503 36.979  532.852   58.553  556.254   103.163 521.731   71.118  660.723 65.536  648.564 45.713  12.15900       79.90383 
1 1 1 -14 -3  4  o 300.254 13.596  109.270   9.8296  108.595   12.039  110.620   17.023  299.007 16.745  300.881 23.625  -1.873352      28.95719 
1 1 1 -14 -3  5  o 422.328 17.530  216.427   17.835  221.938   25.791  211.376   24.690  426.522 25.158  416.298 24.677  10.22427       35.24030 
1 1 1 -14 -3  6  o 178.762 18.051  39.112    7.6838  39.112    7.6838  0.0000    0.0000  178.762 18.051  ?       ?       0.000000       18.05106 
1 1 1 -14 -3  7  o 564.070 20.723  386.610   28.172  405.982   43.652  372.781   36.882  575.602 31.533  552.437 27.742  23.16534       41.99947 
1 1 1 -14 -3  8  o 392.484 18.504  187.179   17.484  175.352   22.580  204.891   27.631  378.841 24.825  408.965 28.157  -30.12451      37.53788 
1 1 1 -14 -3  9  o 305.224 20.379  113.591   14.931  0.0000    0.0000  113.591   14.931  ?       ?       305.224 20.379  0.000000       20.37889 
1 1 1 -14 -3  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -3  11 o 610.055 20.387  452.602   29.983  454.767   42.901  450.535   41.922  609.137 29.258  606.458 28.714  2.678894       40.99436 
1 1 1 -14 -3  12 o 290.528 19.967  103.021   13.920  108.308   18.352  95.859    21.360  296.846 25.865  277.645 32.479  19.20087       41.52018 
1 1 1 -14 -3  13 o 111.075 42.912  10.411    16.329  10.411    16.329  0.0000    0.0000  111.075 42.912  ?       ?       0.000000       42.91170 
1 1 1 -14 -3  14 o 425.180 14.187  219.295   14.542  200.276   19.722  241.954   21.527  405.261 20.222  445.564 20.063  -40.30350      28.48604 
1 1 1 -14 -3  15 o 613.419 25.613  461.249   37.848  468.863   54.824  454.315   52.315  613.341 37.199  604.310 36.022  9.030823       51.78160 
1 1 1 -14 -3  16 o 300.146 20.076  110.271   14.464  0.0000    0.0000  110.271   14.464  ?       ?       300.146 20.076  0.000000       20.07583 
1 1 1 -14 -3  17 f 345.767 16.848  145.800   14.022  153.641   20.980  139.470   18.849  352.917 24.781  336.583 23.341  16.33438       34.04305 
1 1 1 -14 -3  18 o 167.656 13.179  34.331    5.2917  27.490    9.9014  37.066    6.2608  146.497 29.022  173.949 15.056  -27.45152      32.69521 
1 1 1 -14 -3  19 o 196.932 23.666  48.451    11.027  48.451    11.027  0.0000    0.0000  196.932 23.666  ?       ?       0.000000       23.66606 
1 1 1 -14 -3  20 o 406.272 20.115  203.299   19.668  213.750   34.663  198.336   23.886  408.208 35.526  399.157 24.911  9.050964       43.38958 
1 1 1 -14 -3  21 o 145.371 19.063  26.413    6.5292  22.523    12.622  27.834    7.6292  130.047 37.895  148.508 21.938  -18.46140      43.78716 
1 1 1 -14 -3  22 o 206.139 16.843  52.522    8.3093  0.0000    0.0000  52.522    8.3093  ?       ?       206.139 16.843  0.000000       16.84307 
1 1 1 -14 -3  23 o 323.103 17.674  129.147   13.734  151.087   23.921  118.359   16.774  342.629 29.196  306.806 22.809  35.82343       37.04980 
1 1 1 -14 -3  24 o 202.875 18.425  51.433    8.9260  51.680    16.733  51.335    10.553  194.019 37.073  201.215 22.086  -7.195801      43.15362 
1 1 1 -14 -3  25 o 95.951  37.791  9.3612    12.863  9.3612    12.863  0.0000    0.0000  95.951  37.791  ?       ?       0.000000       37.79086 
1 1 1 -14 -3  26 o 97.318  28.286  12.778    7.0404  10.675    11.035  14.221    9.1430  94.737  35.590  102.310 32.744  -7.573677      48.36136 
1 1 1 -14 -3  27 f 138.715 15.522  24.196    5.1092  31.073    12.123  22.711    5.6340  147.314 34.669  133.455 17.940  13.85934       39.03570 
1 1 1 -14 -3  28 o 284.366 20.896  104.065   14.246  0.0000    0.0000  104.065   14.246  ?       ?       284.366 20.896  0.000000       20.89604 
1 1 1 -14 -3  29 o 136.535 18.371  24.040    5.9021  37.927    12.670  20.192    6.6701  161.627 33.568  122.579 23.392  39.04801       40.91491 
1 1 1 -14 -2  1  o 72.898  16.486  6.6892    2.8332  5.5220    4.5285  7.4399    3.6319  69.397  23.100  76.881  19.532  -7.484703      30.25017 
1 1 1 -14 -2  2  o 298.465 23.829  108.855   17.028  0.0000    0.0000  108.855   17.028  ?       ?       298.465 23.829  0.000000       23.82894 
1 1 1 -14 -2  3  o 158.463 12.912  30.566    4.8971  31.648    6.3190  28.939    7.7487  160.847 16.506  152.970 21.581  7.877548       27.16952 
1 1 1 -14 -2  4  o 595.724 21.852  431.190   31.375  412.616   41.460  456.084   47.998  581.142 29.648  610.288 32.696  -29.14630      44.13673 
1 1 1 -14 -2  5  o 492.396 24.597  295.375   29.148  295.375   29.148  0.0000    0.0000  492.396 24.597  ?       ?       0.000000       24.59748 
1 1 1 -14 -2  6  o 563.079 22.194  385.504   30.111  385.919   42.959  385.104   42.219  561.256 31.834  560.796 31.308  0.4605713      44.64964 
1 1 1 -14 -2  7  o 253.850 12.110  78.101    7.4004  46.399    11.451  100.836   9.6974  193.745 25.069  288.347 13.972  -94.60149      28.69953 
1 1 1 -14 -2  8  o 598.626 28.231  437.925   40.685  0.0000    0.0000  437.925   40.685  ?       ?       598.626 28.231  0.000000       28.23092 
1 1 1 -14 -2  9  o 345.876 19.273  145.581   16.030  136.163   23.332  154.001   22.061  332.665 29.352  354.636 25.946  -21.97122      39.17557 
1 1 1 -14 -2  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -2  11 o 389.461 18.647  184.484   17.482  184.538   23.001  184.411   26.900  388.430 24.655  387.336 28.976  1.093811       38.04628 
1 1 1 -14 -2  12 o 408.104 21.609  203.122   21.214  203.122   21.214  0.0000    0.0000  408.104 21.609  ?       ?       0.000000       21.60869 
1 1 1 -14 -2  13 o 367.488 15.315  163.968   13.558  241.228   21.047  109.163   17.726  445.108 19.634  298.112 24.856  146.9967       31.67477 
1 1 1 -14 -2  14 o 435.615 15.981  230.489   16.778  225.570   24.345  234.939   23.156  429.374 23.575  438.615 21.937  -9.241394      32.20317 
1 1 1 -14 -2  15 o 219.301 17.339  58.784    9.1054  0.0000    0.0000  58.784    9.1054  ?       ?       219.301 17.339  0.000000       17.33896 
1 1 1 -14 -2  16 o 136.678 17.094  23.058    5.5177  28.390    9.4186  20.271    6.8083  149.839 27.031  126.863 23.079  22.97601       35.54307 
1 1 1 -14 -2  17 o 143.325 13.874  25.164    4.7407  17.335    9.9341  27.472    5.3946  116.528 33.519  149.615 15.143  -33.08711      36.78093 
1 1 1 -14 -2  18 o 250.696 20.848  77.490    12.504  77.490    12.504  0.0000    0.0000  250.696 20.848  ?       ?       0.000000       20.84753 
1 1 1 -14 -2  19 f 400.986 15.293  196.152   14.778  217.982   22.613  179.881   19.524  420.276 22.367  382.093 21.248  38.18304       30.85104 
1 1 1 -14 -2  20 o 59.120  22.022  3.3443    4.2070  -4.3878   7.7480  6.5770    5.0098  56.718  25.807  74.091  24.281  -17.37363      35.43413 
1 1 1 -14 -2  21 o 192.474 18.889  46.002    8.6642  0.0000    0.0000  46.002    8.6642  ?       ?       192.474 18.889  0.000000       18.88852 
1 1 1 -14 -2  22 o 277.920 14.830  94.798    9.9143  103.282   15.822  89.313    12.722  286.874 23.038  268.011 19.801  18.86313       30.37846 
1 1 1 -14 -2  23 o 164.274 13.387  33.208    5.2631  34.816    11.020  32.732    5.9905  162.869 29.093  162.576 15.448  0.2936401      32.93975 
1 1 1 -14 -2  24 f 356.038 18.900  158.014   16.188  143.716   21.701  175.952   24.306  333.950 27.150  369.434 27.448  -35.48410      38.60712 
1 1 1 -14 -2  25 o 190.801 18.106  45.719    8.2407  56.774    12.598  37.450    10.895  209.085 25.482  168.156 27.808  40.92900       37.71806 
1 1 1 -14 -2  26 o 283.171 15.685  99.792    10.681  94.405    17.119  103.227   13.668  267.841 26.835  285.398 19.963  -17.55722      33.44602 
1 1 1 -14 -2  27 o 355.476 26.170  166.553   22.301  0.0000    0.0000  166.553   22.301  ?       ?       355.476 26.170  0.000000       26.16963 
1 1 1 -14 -2  28 o 271.308 14.199  91.706    9.2679  91.240    17.192  91.896    11.004  259.561 27.871  269.803 16.979  -10.24234      32.63556 
1 1 1 -14 -2  29 o 263.387 15.193  87.025    9.6202  117.376   22.368  80.137    10.656  287.575 32.804  251.036 17.696  36.53937       37.27267 
1 1 1 -14 -1  1  o 523.792 37.757  337.753   47.425  0.0000    0.0000  337.753   47.425  ?       ?       523.792 37.757  0.000000       37.75663 
1 1 1 -14 -1  2  o 621.138 24.228  469.284   36.263  438.798   51.297  499.738   51.269  597.915 35.699  638.869 33.356  -40.95355      48.85714 
1 1 1 -14 -1  3  o 450.579 18.026  246.304   19.569  249.093   27.751  243.546   27.601  451.996 25.535  446.893 25.690  5.103882       36.22175 
1 1 1 -14 -1  4  o 234.768 14.604  66.941    8.2364  66.941    8.2364  0.0000    0.0000  234.768 14.604  ?       ?       0.000000       14.60413 
1 1 1 -14 -1  5  o 474.042 17.975  272.621   20.534  268.316   27.081  278.444   31.495  469.364 23.978  477.516 27.435  -8.151764      36.43672 
1 1 1 -14 -1  6  o 1020.64 40.158  1282.79   98.760  1018.85   130.283 1639.33   151.424 898.161 60.435  1144.34 54.971  -246.1821      81.69561 
1 1 1 -14 -1  7  o 1190.19 67.933  1810.45   194.388 0.0000    0.0000  1810.45   194.388 ?       ?       1190.19 67.933  0.000000       67.93300 
1 1 1 -14 -1  8  o 503.918 20.392  308.660   24.757  292.526   43.567  316.355   30.088  486.573 37.374  509.389 24.538  -22.81613      44.70928 
1 1 1 -14 -1  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -1  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 -1  11 o 163.175 18.410  32.712    7.1260  32.712    7.1260  0.0000    0.0000  163.175 18.410  ?       ?       0.000000       18.40981 
1 1 1 -14 -1  12 o 635.908 27.131  494.887   41.557  710.224   67.582  363.956   52.698  757.720 37.056  540.407 40.690  217.3132       55.03519 
1 1 1 -14 -1  13 o 96.728  17.212  11.690    3.8720  4.7300    5.9067  16.935    5.1273  70.514  26.127  116.624 18.853  -46.10954      32.21943 
1 1 1 -14 -1  14 o 419.744 28.768  217.078   28.976  0.0000    0.0000  217.078   28.976  ?       ?       419.744 28.768  0.000000       28.76780 
1 1 1 -14 -1  15 o 509.020 25.815  318.135   31.620  317.096   45.708  319.088   43.788  503.340 37.892  505.751 36.100  -2.410400      52.33583 
1 1 1 -14 -1  16 o 531.676 20.506  345.401   26.272  323.759   35.043  373.174   39.699  511.854 28.470  548.914 30.072  -37.05945      41.41094 
1 1 1 -14 -1  17 o 270.813 14.066  89.295    9.1647  94.171    12.371  83.363    13.645  277.260 18.588  260.022 21.940  17.23724       28.75566 
1 1 1 -14 -1  18 o 324.664 20.912  129.710   16.304  140.268   19.657  106.441   29.183  336.551 24.358  284.821 43.845  51.72977       50.15639 
1 1 1 -14 -1  19 o 263.812 14.631  85.002    9.2823  91.336    15.919  81.738    11.426  270.695 24.628  257.786 18.482  12.90906       30.79123 
1 1 1 -14 -1  20 o 244.134 23.088  74.403    13.446  0.0000    0.0000  74.403    13.446  ?       ?       244.134 23.088  0.000000       23.08824 
1 1 1 -14 -1  21 o 121.594 20.908  18.772    5.9164  -10.6727  28.418  20.106    6.0489  106.917 48.944  126.024 20.592  -19.10652      53.09936 
1 1 1 -14 -1  22 o 232.212 15.144  66.337    8.4435  63.571    14.005  67.917    10.583  223.050 26.527  233.761 18.914  -10.71111      32.57930 
1 1 1 -14 -1  23 o 77.335  24.148  7.5362    5.0003  1.2867    10.436  9.3986    5.6969  75.694  32.315  85.452  25.605  -9.757202      41.22937 
1 1 1 -14 -1  24 o 325.995 24.109  135.420   18.840  135.420   18.840  0.0000    0.0000  325.995 24.109  ?       ?       0.000000       24.10905 
1 1 1 -14 -1  25 o 214.618 12.939  56.747    6.6733  50.150    12.856  59.180    7.8075  194.564 28.190  218.481 14.891  -23.91748      31.88121 
1 1 1 -14 -1  26 o 54.996  21.733  2.4027    4.2668  15.559    11.727  0.3953    4.5808  106.654 37.141  50.325  21.445  56.32858       42.88773 
1 1 1 -14 -1  27 o 46.239  20.874  -2.0585   4.9499  -52.9962  29.943  -0.6274   5.0190  79.157  39.424  49.755  21.817  29.40197       45.05855 
1 1 1 -14 -1  28 o 224.819 17.750  64.214    9.5561  80.647    20.052  59.385    10.870  234.953 36.538  213.813 21.342  21.14037       42.31441 
1 1 1 -14 0   1  o 1220.95 46.892  1842.75   137.965 1912.08   195.220 1773.57   195.006 1229.74 65.997  1182.08 68.626  47.66321       95.21124 
1 1 1 -14 0   2  o 1629.26 63.822  3344.29   250.555 3449.70   354.449 3239.02   354.227 1620.35 90.973  1565.47 94.161  54.88074       130.9284 
1 1 1 -14 0   3  o 382.767 29.373  179.480   26.936  179.480   26.936  0.0000    0.0000  382.767 29.373  ?       ?       0.000000       29.37293 
1 1 1 -14 0   4  o 372.817 17.797  168.731   15.972  176.637   25.971  163.921   20.255  379.831 28.530  366.757 22.992  13.07413       36.64169 
1 1 1 -14 0   5  o 493.693 22.472  296.472   26.714  222.548   42.877  343.371   34.152  423.126 42.551  530.573 26.748  -107.4478      50.25951 
1 1 1 -14 0   6  o 1198.67 51.252  1790.30   147.973 1843.72   233.359 1754.38   191.366 1188.29 81.843  1172.90 67.870  15.38831       106.3236 
1 1 1 -14 0   7  o 418.711 23.196  213.662   23.356  0.0000    0.0000  213.662   23.356  ?       ?       418.711 23.196  0.000000       23.19579 
1 1 1 -14 0   8  o 284.160 14.943  98.022    10.215  96.420    13.138  100.471   16.245  281.268 19.467  286.499 23.698  -5.230286      30.66829 
1 1 1 -14 0   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 0   10 o 54.125  23.230  -0.3546   5.4460  -0.3546   5.4460  0.0000    0.0000  54.125  23.230  ?       ?       0.000000       23.23028 
1 1 1 -14 0   11 o 409.988 19.279  204.518   19.029  243.383   27.636  169.481   26.240  446.008 25.775  371.072 29.534  74.93637       39.19955 
1 1 1 -14 0   12 o 619.338 25.322  468.739   37.783  460.487   53.705  476.826   53.164  609.809 36.648  621.002 35.610  -11.19275      51.09928 
1 1 1 -14 0   13 o 260.593 23.005  83.387    14.325  0.0000    0.0000  83.387    14.325  ?       ?       260.593 23.005  0.000000       23.00473 
1 1 1 -14 0   14 o 554.185 20.526  374.386   27.416  357.470   36.384  396.608   41.701  539.221 28.045  567.093 30.572  -27.87244      41.48677 
1 1 1 -14 0   15 o 97.399  18.019  11.898    4.0809  7.6606    6.3576  14.868    5.3221  81.453  27.374  108.626 21.054  -27.17268      34.53462 
1 1 1 -14 0   16 o 250.680 14.684  76.554    8.8475  78.801    13.059  74.648    12.029  253.027 21.583  246.480 20.397  6.547272       29.69674 
1 1 1 -14 0   17 o 223.605 19.828  61.570    10.593  61.570    10.593  0.0000    0.0000  223.605 19.828  ?       ?       0.000000       19.82816 
1 1 1 -14 0   18 o 100.143 18.176  12.620    4.2326  12.789    7.7303  12.547    5.0582  100.437 29.762  99.227  21.719  1.210640       36.84414 
1 1 1 -14 0   19 o 278.436 13.952  94.602    9.3491  109.149   18.222  89.405    10.892  295.450 25.806  270.004 16.792  25.44659       30.78828 
1 1 1 -14 0   20 o 237.564 17.222  69.508    9.8102  0.0000    0.0000  69.508    9.8102  ?       ?       237.564 17.222  0.000000       17.22174 
1 1 1 -14 0   21 o 42.990  19.174  -1.5060   4.0391  -1.4888   10.425  -1.5090   4.3812  71.525  31.401  45.023  20.032  26.50258       37.24608 
1 1 1 -14 0   22 f 126.073 22.335  20.370    6.5494  25.878    12.234  18.157    7.7541  137.816 36.280  117.378 27.795  20.43786       45.70361 
1 1 1 -14 0   23 o 338.178 35.262  152.739   28.367  152.739   28.367  0.0000    0.0000  338.178 35.262  ?       ?       0.000000       35.26244 
1 1 1 -14 0   24 o 317.052 20.436  126.463   15.560  140.339   24.987  117.674   19.885  324.581 32.316  300.783 27.695  23.79797       42.56002 
1 1 1 -14 0   25 o 129.122 18.459  21.230    5.5907  24.062    13.153  20.606    6.1764  129.027 38.961  126.245 21.003  2.782639       44.26093 
1 1 1 -14 0   26 o 233.080 22.859  70.263    12.698  0.0000    0.0000  70.263    12.698  ?       ?       233.080 22.859  0.000000       22.85909 
1 1 1 -14 0   27 o 82.340  23.139  9.0592    4.7895  11.428    12.071  8.6166    5.2177  96.096  36.956  80.540  24.585  15.55512       44.38608 
1 1 1 -14 0   28 o 251.442 16.878  79.896    10.187  99.929    23.933  75.464    11.257  257.753 39.735  242.627 19.379  15.12526       44.20884 
1 1 1 -14 1   1  o 648.830 25.374  512.293   39.670  539.216   56.230  485.613   55.976  663.243 35.243  628.813 37.036  34.42963       51.12497 
1 1 1 -14 1   2  o 808.291 57.180  818.965   110.862 818.965   110.862 0.0000    0.0000  808.291 57.180  ?       ?       0.000000       57.18019 
1 1 1 -14 1   3  o 266.818 19.244  86.715    12.313  85.587    15.055  88.994    21.400  264.432 23.838  267.867 33.845  -3.435638      41.39742 
1 1 1 -14 1   4  o 324.519 15.493  127.743   12.103  104.410   19.675  141.946   15.351  291.501 28.314  341.766 18.675  -50.26453      33.91851 
1 1 1 -14 1   5  o 543.792 24.668  360.125   32.301  248.323   45.456  474.167   45.909  447.109 42.626  622.735 30.630  -175.6254      52.49038 
1 1 1 -14 1   6  o 910.862 50.609  1034.59   110.853 0.0000    0.0000  1034.59   110.853 ?       ?       910.862 50.609  0.000000       50.60884 
1 1 1 -14 1   7  o 592.005 21.894  426.156   31.238  397.692   48.064  446.970   41.102  568.575 35.188  604.872 28.224  -36.29657      45.10816 
1 1 1 -14 1   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 1   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 1   10 o 313.068 13.453  118.848   10.144  147.236   16.289  100.862   12.965  347.729 19.481  287.705 18.769  60.02390       27.05167 
1 1 1 -14 1   11 o 391.934 14.351  186.281   13.556  178.416   19.348  193.865   19.000  382.547 21.030  399.033 19.785  -16.48615      28.87375 
1 1 1 -14 1   12 o 252.006 17.210  77.403    10.408  0.0000    0.0000  77.403    10.408  ?       ?       252.006 17.210  0.000000       17.21023 
1 1 1 -14 1   13 o 771.704 25.700  728.597   47.815  731.057   67.886  726.176   67.357  767.701 36.734  765.222 36.566  2.478821       51.83104 
1 1 1 -14 1   14 o 485.020 20.319  286.939   23.740  279.516   34.225  293.823   32.958  475.816 29.945  488.541 28.061  -12.72504      41.03834 
1 1 1 -14 1   15 o 457.458 17.143  254.782   18.899  265.577   25.442  241.494   28.229  465.582 22.703  442.715 26.533  22.86655       34.92031 
1 1 1 -14 1   16 o 311.356 19.350  118.728   14.473  118.728   14.473  0.0000    0.0000  311.356 19.350  ?       ?       0.000000       19.35025 
1 1 1 -14 1   17 o 168.738 14.583  34.869    5.8826  38.923    10.579  33.054    7.0777  175.902 25.668  163.583 18.231  12.31842       31.48360 
1 1 1 -14 1   18 o 201.897 14.052  49.820    6.8065  53.864    11.183  47.440    8.5785  208.012 22.633  196.135 18.329  11.87682       29.12386 
1 1 1 -14 1   19 o 318.839 17.553  124.820   13.460  0.0000    0.0000  124.820   13.460  ?       ?       318.839 17.553  0.000000       17.55338 
1 1 1 -14 1   20 o 219.561 12.249  58.848    6.4671  70.293    10.892  52.616    8.0371  238.225 19.098  206.680 16.238  31.54480       25.06769 
1 1 1 -14 1   21 o 219.262 12.818  58.826    6.7556  50.621    10.811  64.083    8.6533  200.393 22.747  228.100 15.811  -27.70695      27.70281 
1 1 1 -14 1   22 o 93.750  35.297  9.4257    10.867  9.4257    10.867  0.0000    0.0000  93.750  35.297  ?       ?       0.000000       35.29734 
1 1 1 -14 1   23 o 224.777 15.150  62.423    8.1734  59.696    15.246  63.523    9.6825  212.583 30.584  225.740 17.913  -13.15663      35.44405 
1 1 1 -14 1   24 o 113.600 20.791  16.678    5.4921  14.152    11.429  17.437    6.2626  104.368 36.644  115.356 23.290  -10.98810      43.41889 
1 1 1 -14 1   25 o 132.411 25.670  23.355    7.9097  0.0000    0.0000  23.355    7.9097  ?       ?       132.411 25.670  0.000000       25.66981 
1 1 1 -14 1   26 o 81.647  26.352  8.7037    5.9129  12.174    12.207  7.6397    6.7588  98.676  37.352  79.108  28.142  19.56771       46.76710 
1 1 1 -14 1   27 o 355.477 21.000  162.612   17.942  157.755   25.869  167.114   24.905  336.470 32.240  349.742 29.779  -13.27264      43.88878 
1 1 1 -14 2   1  o 736.953 28.451  661.989   50.524  612.484   89.015  685.518   61.367  700.450 53.033  748.402 34.054  -47.95233      63.02497 
1 1 1 -14 2   2  o 818.645 39.220  823.710   77.289  823.710   77.289  0.0000    0.0000  818.645 39.220  ?       ?       0.000000       39.21988 
1 1 1 -14 2   3  o 460.970 17.390  257.694   19.319  244.667   25.448  275.415   29.680  448.269 23.597  475.262 25.966  -26.99228      35.08665 
1 1 1 -14 2   4  o 837.200 26.634  853.527   53.763  881.326   93.298  839.707   65.784  843.526 45.988  828.469 32.956  15.05658       56.57689 
1 1 1 -14 2   5  o 789.904 55.514  783.217   105.192 0.0000    0.0000  783.217   105.192 ?       ?       789.904 55.514  0.000000       55.51392 
1 1 1 -14 2   6  o 401.028 19.102  195.424   18.440  189.712   23.622  204.337   29.506  394.185 24.950  408.121 30.159  -13.93588      39.14187 
1 1 1 -14 2   7  o 241.473 16.011  70.924    9.2812  78.515    13.403  63.932    12.864  253.293 22.141  228.115 23.704  25.17792       32.43639 
1 1 1 -14 2   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 2   9  o 151.155 11.658  27.797    4.2216  39.888    7.1665  21.372    5.2242  180.668 16.616  131.741 16.808  48.92715       23.63485 
1 1 1 -14 2   10 o 590.377 21.541  424.261   30.652  481.491   40.681  349.100   46.619  627.556 26.913  531.208 36.575  96.34741       45.40961 
1 1 1 -14 2   11 o 663.510 38.162  545.753   60.873  0.0000    0.0000  545.753   60.873  ?       ?       663.510 38.162  0.000000       38.16189 
1 1 1 -14 2   12 o 538.364 21.446  353.280   27.818  373.551   48.823  343.537   33.850  548.438 37.092  529.508 26.564  18.92926       45.62288 
1 1 1 -14 2   13 o 454.487 18.713  251.486   20.489  238.388   29.323  263.982   28.641  440.220 27.731  463.940 25.671  -23.72083      37.78907 
1 1 1 -14 2   14 o 376.507 13.894  172.096   12.607  171.608   18.218  172.545   17.464  374.788 20.209  376.009 19.303  -1.221466      27.94708 
1 1 1 -14 2   15 o 143.661 22.990  25.864    7.7049  25.864    7.7049  0.0000    0.0000  143.661 22.990  ?       ?       0.000000       22.98987 
1 1 1 -14 2   16 o 363.556 16.095  161.141   14.092  167.008   20.895  156.246   19.085  368.054 23.640  356.365 22.295  11.68857       32.49447 
1 1 1 -14 2   17 f 507.119 18.066  314.469   22.083  307.196   31.730  321.302   30.755  497.552 26.511  509.602 25.075  -12.05017      36.49035 
1 1 1 -14 2   18 o 215.403 15.736  56.883    8.1268  0.0000    0.0000  56.883    8.1268  ?       ?       215.403 15.736  0.000000       15.73594 
1 1 1 -14 2   19 o 233.113 13.750  66.439    7.7039  57.113    12.320  72.427    9.8720  213.114 24.385  242.646 16.959  -29.53186      29.70193 
1 1 1 -14 2   20 o 348.553 19.789  150.446   16.584  151.023   24.593  149.965   22.458  343.747 29.932  344.158 27.251  -0.4105530     40.47898 
1 1 1 -14 2   21 o 69.599  29.795  0.5461    8.9158  0.5461    8.9158  0.0000    0.0000  69.599  29.795  ?       ?       0.000000       29.79452 
1 1 1 -14 2   22 f 104.885 22.240  14.259    5.4568  20.104    9.2464  11.136    6.7593  122.294 31.216  92.584  27.924  29.71061       41.88304 
1 1 1 -14 2   23 o 319.301 14.597  125.649   11.223  135.289   18.658  120.184   14.048  325.865 23.883  310.150 18.851  15.71533       30.42576 
1 1 1 -14 2   24 o 305.493 18.033  116.819   13.241  0.0000    0.0000  116.819   13.241  ?       ?       305.493 18.033  0.000000       18.03292 
1 1 1 -14 2   25 o 299.068 15.186  111.142   10.929  109.755   16.708  112.178   14.448  291.099 23.987  297.197 20.258  -6.097137      31.39698 
1 1 1 -14 2   26 o 250.885 15.924  78.822    9.5951  76.615    17.684  79.743    11.423  235.189 31.972  250.441 19.035  -15.25192      37.20905 
1 1 1 -14 2   27 o 338.634 31.836  159.514   25.722  159.514   25.722  0.0000    0.0000  338.634 31.836  ?       ?       0.000000       31.83640 
1 1 1 -14 3   1  o 283.564 15.782  97.612    10.761  97.612    10.761  0.0000    0.0000  283.564 15.782  ?       ?       0.000000       15.78179 
1 1 1 -14 3   2  o 106.129 13.126  13.828    3.2916  14.356    4.1532  12.936    5.3977  107.668 16.503  101.269 22.646  6.399216       28.02146 
1 1 1 -14 3   3  o 253.645 12.243  77.968    7.4750  66.306    10.336  90.756    10.823  233.210 18.509  273.301 16.480  -40.09126      24.78312 
1 1 1 -14 3   4  o 478.035 23.439  278.216   26.969  0.0000    0.0000  278.216   26.969  ?       ?       478.035 23.439  0.000000       23.43933 
1 1 1 -14 3   5  o 532.179 18.144  343.601   23.278  360.664   32.983  326.666   32.858  543.999 25.182  517.421 26.391  26.57751       36.47733 
1 1 1 -14 3   6  o 82.448  17.057  8.5390    3.2830  6.5378    4.7355  10.391    4.5555  74.057  23.550  90.723  21.185  -16.66656      31.67682 
1 1 1 -14 3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 3   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 3   9  o 464.300 23.275  262.946   26.006  326.938   37.105  201.162   36.460  516.198 29.902  402.289 37.990  113.9092       48.34649 
1 1 1 -14 3   10 o 191.747 14.289  44.769    6.5671  32.876    10.442  52.551    8.4466  161.862 27.718  207.490 17.011  -45.62817      32.52156 
1 1 1 -14 3   11 o 366.228 19.277  163.372   16.984  0.0000    0.0000  163.372   16.984  ?       ?       366.228 19.277  0.000000       19.27674 
1 1 1 -14 3   12 o 651.897 25.767  520.165   40.473  505.061   57.417  535.081   57.060  637.471 37.473  656.864 36.120  -19.39233      52.04723 
1 1 1 -14 3   13 o 351.373 13.396  149.816   11.343  145.157   16.188  154.309   15.899  344.844 19.524  355.765 18.575  -10.92087      26.94873 
1 1 1 -14 3   14 f 327.586 22.788  131.801   17.910  131.801   17.910  0.0000    0.0000  327.586 22.788  ?       ?       0.000000       22.78777 
1 1 1 -14 3   15 o 461.681 16.575  259.667   18.445  242.883   26.210  276.134   25.961  444.067 24.544  474.227 22.742  -30.15964      33.45990 
1 1 1 -14 3   16 o 393.978 15.981  189.276   15.169  196.359   20.346  180.414   22.759  399.793 21.155  381.913 24.818  17.88068       32.61096 
1 1 1 -14 3   17 o 306.777 26.275  117.433   19.273  0.0000    0.0000  117.433   19.273  ?       ?       306.777 26.275  0.000000       26.27467 
1 1 1 -14 3   18 o 83.674  23.028  8.9285    4.7980  7.1149    7.9244  9.9782    6.0286  82.644  30.325  88.757  26.278  -6.112228      40.12678 
1 1 1 -14 3   19 o 161.010 15.250  31.959    5.8573  32.508    8.7748  31.518    7.8664  160.227 23.372  158.402 21.094  1.824661       31.48341 
1 1 1 -14 3   20 o 217.620 26.685  60.434    13.727  60.434    13.727  0.0000    0.0000  217.620 26.685  ?       ?       0.000000       26.68489 
1 1 1 -14 3   21 o 218.945 17.351  59.443    9.0966  51.504    13.635  65.811    12.212  198.893 29.270  228.482 22.427  -29.58949      36.87390 
1 1 1 -14 3   22 o 125.442 20.667  20.117    6.0411  17.704    9.4952  21.757    7.8302  114.447 32.723  128.683 26.098  -14.23676      41.85562 
1 1 1 -14 3   23 o 171.920 20.574  37.575    8.3699  0.0000    0.0000  37.575    8.3699  ?       ?       171.920 20.574  0.000000       20.57386 
1 1 1 -14 3   24 f 70.305  23.329  6.1259    4.6197  12.840    7.3091  1.6593    5.9614  97.533  28.949  59.882  24.926  37.65027       38.20158 
1 1 1 -14 3   25 o 186.094 14.901  43.188    6.6389  46.751    10.268  40.629    8.7028  189.719 22.878  177.881 20.648  11.83870       30.81827 
1 1 1 -14 3   26 o 65.127  27.691  1.5917    7.6088  1.5917    7.6088  0.0000    0.0000  65.127  27.691  ?       ?       0.000000       27.69114 
1 1 1 -14 4   1  o 81.206  17.888  8.2998    3.4121  7.6421    4.6239  9.0861    5.0559  78.632  22.943  85.268  23.706  -6.635704      32.98989 
1 1 1 -14 4   2  o 681.083 24.955  564.496   40.964  327.464   62.457  743.426   54.265  511.216 51.298  780.719 28.840  -269.5033      58.84920 
1 1 1 -14 4   3  o 537.493 30.757  353.562   39.745  0.0000    0.0000  353.562   39.745  ?       ?       537.493 30.757  0.000000       30.75718 
1 1 1 -14 4   4  o 384.684 16.318  179.509   15.121  180.702   18.244  176.892   27.021  385.538 19.666  379.718 29.712  5.820099       35.63106 
1 1 1 -14 4   5  o 525.780 26.674  337.478   33.748  330.235   47.823  344.663   47.631  516.942 38.598  528.487 37.577  -11.54510      53.86847 
1 1 1 -14 4   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 4   8  o 63.177  17.997  4.9578    2.8774  5.5017    4.5719  4.6011    3.7026  69.358  23.213  63.126  20.883  6.231304       31.22403 
1 1 1 -14 4   9  o 171.189 12.290  35.638    5.0456  35.353    6.8356  35.980    7.4789  169.939 16.884  171.235 18.378  -1.296005      24.95669 
1 1 1 -14 4   10 o 644.796 46.764  522.399   72.303  0.0000    0.0000  522.399   72.303  ?       ?       644.796 46.764  0.000000       46.76427 
1 1 1 -14 4   11 o 298.599 15.709  108.403   11.285  100.530   18.237  113.288   14.365  285.541 26.767  304.672 19.635  -19.13095      33.19599 
1 1 1 -14 4   12 o 85.935  18.720  9.3224    3.7737  7.0205    5.6424  11.185    5.0760  77.697  25.782  93.922  22.651  -16.22453      34.31875 
1 1 1 -14 4   13 o 529.133 30.279  346.215   38.519  346.215   38.519  0.0000    0.0000  529.133 30.279  ?       ?       0.000000       30.27911 
1 1 1 -14 4   14 o 353.944 13.459  152.183   11.480  177.471   16.585  128.923   15.906  381.330 18.066  324.357 20.416  56.97278       27.26150 
1 1 1 -14 4   15 f 234.893 15.863  67.430    8.9429  57.112    11.777  81.485    13.745  214.537 23.101  256.859 22.388  -42.32237      32.16944 
1 1 1 -14 4   16 o 410.624 25.719  209.183   25.368  0.0000    0.0000  209.183   25.368  ?       ?       410.624 25.719  0.000000       25.71895 
1 1 1 -14 4   17 o 85.525  26.308  9.1204    5.9604  16.645    7.6144  -2.7853   9.5779  113.371 27.990  66.933  29.708  46.43815       40.81675 
1 1 1 -14 4   18 o 118.693 20.789  17.850    5.7401  8.6796    9.2512  23.590    7.3195  89.759  32.793  136.249 23.075  -46.49070      40.09757 
1 1 1 -14 4   19 o 35.307  17.278  -9.3370   4.9274  -6.4208   6.5994  -13.0108  7.4071  48.034  22.530  44.062  21.480  3.971748       31.12848 
1 1 1 -14 4   20 o 286.292 15.369  100.755   10.583  100.130   13.069  101.946   18.040  283.986 19.174  282.939 26.727  1.047119       32.89314 
1 1 1 -14 4   21 o 242.504 12.395  72.000    7.2326  81.533    11.310  65.405    9.4075  255.989 18.424  229.636 17.091  26.35255       25.13107 
1 1 1 -14 4   22 o 226.577 18.365  64.197    9.9596  0.0000    0.0000  64.197    9.9596  ?       ?       226.577 18.365  0.000000       18.36453 
1 1 1 -14 4   23 o 217.166 14.239  58.349    7.4244  59.214    11.671  57.761    9.6223  214.768 22.860  214.153 18.802  0.6151886      29.59902 
1 1 1 -14 4   24 o 176.227 14.500  38.633    6.1144  48.440    10.303  33.300    7.5969  193.729 22.443  161.405 19.918  32.32378       30.00704 
1 1 1 -14 4   25 o 72.698  23.563  6.7648    4.7246  4.8285    7.2587  8.1881    6.2234  71.906  28.368  79.980  27.084  -8.073624      39.22101 
1 1 1 -14 4   26 o 44.819  21.059  -5.2972   5.8100  -4.4048   7.1531  -7.0274   9.9602  52.401  24.194  59.693  27.895  -7.292358      36.92496 
1 1 1 -14 5   1  o 294.690 14.281  105.309   10.130  93.450    12.050  133.886   18.705  277.152 18.108  331.206 23.546  -54.05383      29.70368 
1 1 1 -14 5   2  o 259.062 18.458  81.734    11.469  0.0000    0.0000  81.734    11.469  ?       ?       259.062 18.458  0.000000       18.45801 
1 1 1 -14 5   3  o 753.029 27.193  691.342   49.356  678.287   75.723  700.984   65.079  740.604 42.530  755.552 35.779  -14.94775      55.57830 
1 1 1 -14 5   4  o 310.860 12.151  117.038   9.1014  114.436   12.807  119.694   12.936  306.842 17.359  313.861 17.137  -7.019104      24.39339 
1 1 1 -14 5   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 5   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 5   7  o 407.881 14.427  201.668   14.184  240.311   20.294  164.760   19.833  444.651 18.948  367.460 22.464  77.19168       29.38799 
1 1 1 -14 5   8  o 426.105 16.545  220.401   16.988  219.539   22.449  221.555   25.986  424.366 21.987  425.620 25.405  -1.254120      33.59818 
1 1 1 -14 5   9  o 179.228 22.879  39.720    9.6741  0.0000    0.0000  39.720    9.6741  ?       ?       179.228 22.879  0.000000       22.87855 
1 1 1 -14 5   10 o 563.052 22.716  386.767   30.816  382.109   43.591  391.421   43.568  556.560 32.584  563.477 32.160  -6.917786      45.78253 
1 1 1 -14 5   11 o 99.855  17.846  12.471    4.1443  13.280    5.5724  11.470    6.1994  102.366 23.099  95.345  26.151  7.020691       34.89161 
1 1 1 -14 5   12 o 129.289 22.024  20.946    6.6282  20.946    6.6282  0.0000    0.0000  129.289 22.024  ?       ?       0.000000       22.02385 
1 1 1 -14 5   13 o 500.288 17.552  304.896   21.166  297.421   30.053  312.254   29.816  491.672 25.404  504.118 24.573  -12.44528      35.34375 
1 1 1 -14 5   14 o 382.351 18.157  178.607   16.712  193.433   21.584  156.411   26.409  396.649 22.633  353.556 31.261  43.09268       38.59451 
1 1 1 -14 5   15 o 219.584 20.463  59.532    10.723  0.0000    0.0000  59.532    10.723  ?       ?       219.584 20.463  0.000000       20.46335 
1 1 1 -14 5   16 o 162.612 18.627  32.767    7.1809  36.937    10.272  28.780    10.043  170.941 25.682  149.614 28.849  21.32703       38.62486 
1 1 1 -14 5   17 o 72.338  23.614  6.2815    4.7405  1.6162    6.4292  11.840    7.0177  62.920  26.010  96.270  28.313  -33.35036      38.44669 
1 1 1 -14 5   18 o 171.321 15.021  36.133    6.1499  35.008    7.7012  38.112    10.217  167.529 19.399  173.087 25.189  -5.557983      31.79288 
1 1 1 -14 5   19 o 310.448 23.003  120.759   17.118  120.759   17.118  0.0000    0.0000  310.448 23.003  ?       ?       0.000000       23.00321 
1 1 1 -14 5   20 o 78.971  22.970  7.9865    4.6412  4.0394    7.6292  10.305    5.8477  72.725  28.957  89.182  25.737  -16.45685      38.74152 
1 1 1 -14 5   21 o 227.301 15.382  63.856    8.3915  84.854    13.915  51.856    10.520  258.935 22.482  202.267 21.891  56.66736       31.37938 
1 1 1 -14 5   22 o 108.171 23.360  15.371    5.9216  28.158    15.838  13.293    6.3846  138.861 42.916  99.877  26.169  38.98413       50.26496 
1 1 1 -14 5   23 o 186.774 18.158  43.981    8.0846  32.271    12.625  52.120    10.526  151.113 35.255  201.557 21.987  -50.44327      41.54926 
1 1 1 -14 5   24 o 56.970  23.170  2.0888    4.9972  0.4490    7.9096  3.1782    6.4468  64.263  27.792  65.358  26.413  -1.094833      38.34082 
1 1 1 -14 5   25 o 83.885  30.748  8.5936    8.1435  8.5936    8.1435  0.0000    0.0000  83.885  30.748  ?       ?       0.000000       30.74790 
1 1 1 -14 6   1  f 260.133 15.937  82.229    9.9610  0.0000    0.0000  82.229    9.9610  ?       ?       260.133 15.937  0.000000       15.93738 
1 1 1 -14 6   2  o 327.227 18.527  130.196   14.576  124.476   19.947  136.753   21.353  318.775 26.148  334.125 26.693  -15.35046      37.36640 
1 1 1 -14 6   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 6   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 6   5  o 224.577 15.372  61.358    8.2841  61.358    8.2841  0.0000    0.0000  224.577 15.372  ?       ?       0.000000       15.37186 
1 1 1 -14 6   6  o 618.482 29.866  468.596   44.463  550.142   63.049  387.915   62.714  666.773 39.342  556.439 47.127  110.3347       61.38974 
1 1 1 -14 6   7  o 914.643 35.124  1029.81   77.415  1041.02   109.574 1018.64   109.389 910.617 50.034  900.412 50.524  10.20441       71.10583 
1 1 1 -14 6   8  o 652.981 31.316  523.869   49.225  0.0000    0.0000  523.869   49.225  ?       ?       652.981 31.316  0.000000       31.31614 
1 1 1 -14 6   9  o 293.388 12.833  104.397   9.0677  102.098   11.837  107.663   14.108  289.613 17.004  297.000 19.788  -7.387268      26.09002 
1 1 1 -14 6   10 o 297.113 16.359  107.421   11.689  100.452   14.874  118.677   18.903  286.399 21.672  310.647 25.428  -24.24814      33.41035 
1 1 1 -14 6   11 o 799.668 45.815  809.088   88.080  809.088   88.080  0.0000    0.0000  799.668 45.815  ?       ?       0.000000       45.81492 
1 1 1 -14 6   12 o 75.700  22.077  7.1348    4.2824  11.353    4.9730  -4.9678   8.4239  94.538  22.174  59.232  26.935  35.30581       34.88815 
1 1 1 -14 6   13 o 144.827 14.225  25.708    4.9096  29.057    7.3109  22.956    6.6259  152.957 20.299  135.529 20.923  17.42726       29.15158 
1 1 1 -14 6   14 o 420.088 19.977  216.308   20.203  209.160   31.798  221.146   26.162  408.000 32.552  422.667 25.760  -14.66705      41.51181 
1 1 1 -14 6   15 o 177.049 20.811  38.965    8.7256  42.602    14.300  36.807    11.014  181.322 33.913  170.124 27.773  11.19742       43.83364 
1 1 1 -14 6   16 f 135.342 15.800  22.651    5.0657  24.603    7.1113  20.641    7.2178  139.729 21.791  127.084 24.412  12.64516       32.72361 
1 1 1 -14 6   17 o 111.784 22.591  16.007    5.8869  19.195    7.5557  11.081    9.3908  121.696 26.472  96.438  33.254  25.25786       42.50447 
1 1 1 -14 6   18 o 155.639 20.873  30.481    7.6454  30.481    7.6454  0.0000    0.0000  155.639 20.873  ?       ?       0.000000       20.87289 
1 1 1 -14 6   19 o 94.949  22.778  11.695    5.1542  13.476    7.0852  9.6924    7.5119  101.358 28.019  88.788  29.755  12.57069       40.87059 
1 1 1 -14 6   20 o 162.605 23.338  33.846    8.8996  32.286    10.905  36.958    15.400  155.983 30.048  162.451 39.625  -6.468369      49.72908 
1 1 1 -14 6   21 o 108.249 28.405  15.717    7.5151  0.0000    0.0000  15.717    7.5151  ?       ?       108.249 28.405  0.000000       28.40514 
1 1 1 -14 6   22 o 299.507 13.912  110.678   10.032  114.262   13.748  106.596   14.673  301.553 18.980  289.882 21.111  11.67184       28.38822 
1 1 1 -14 6   23 o 161.199 13.560  32.239    5.2283  34.391    8.6870  31.017    6.5468  162.754 22.727  156.653 17.615  6.101089       28.75471 
1 1 1 -14 6   24 o 377.394 23.001  184.272   20.857  184.272   20.857  0.0000    0.0000  377.394 23.001  ?       ?       0.000000       23.00079 
1 1 1 -14 7   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 7   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 7   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -14 7   4  o 698.355 40.244  603.466   67.564  603.466   67.564  0.0000    0.0000  698.355 40.244  ?       ?       0.000000       40.24409 
1 1 1 -14 7   5  o 199.903 13.014  48.557    6.2465  67.185    8.8433  30.007    8.8245  234.995 15.677  155.198 24.353  79.79643       28.96239 
1 1 1 -14 7   6  o 327.767 15.392  130.422   12.146  138.445   17.099  122.254   17.254  336.894 21.130  316.228 22.753  20.66672       31.05105 
1 1 1 -14 7   7  o 396.580 20.833  191.672   19.877  0.0000    0.0000  191.672   19.877  ?       ?       396.580 20.833  0.000000       20.83320 
1 1 1 -14 7   8  o 436.411 15.759  231.176   16.576  242.259   23.479  220.162   23.406  445.638 21.891  424.560 22.920  21.07715       31.69444 
1 1 1 -14 7   9  o 474.086 22.150  274.394   25.282  264.332   32.350  290.183   40.524  463.413 29.062  483.596 34.945  -20.18298      45.45051 
1 1 1 -14 7   10 o 628.176 31.526  487.527   47.658  500.185   68.561  475.692   66.293  628.621 45.484  613.208 45.095  15.41290       64.04948 
1 1 1 -14 7   11 o 275.311 16.848  92.465    11.145  92.465    11.145  0.0000    0.0000  275.311 16.848  ?       ?       0.000000       16.84819 
1 1 1 -14 7   12 o 273.214 15.396  90.989    10.114  85.068    13.017  100.010   16.066  263.110 20.657  284.687 23.588  -21.57684      31.35447 
1 1 1 -14 7   13 o 336.115 16.222  137.837   13.125  166.477   18.851  110.891   18.285  368.100 21.303  298.939 25.581  69.16116       33.28957 
1 1 1 -14 7   14 o 408.726 33.003  210.959   32.290  0.0000    0.0000  210.959   32.290  ?       ?       408.726 33.003  0.000000       33.00343 
1 1 1 -14 7   15 f 406.043 15.399  201.332   15.068  195.802   21.198  206.980   21.422  397.985 22.150  409.388 21.752  -11.40359      31.04465 
1 1 1 -14 7   16 o 242.768 15.926  72.346    9.2825  74.753    11.957  68.696    14.727  245.517 20.355  233.083 26.649  12.43443       33.53378 
1 1 1 -14 7   17 o 380.619 24.271  181.380   22.186  181.380   22.186  0.0000    0.0000  380.619 24.271  ?       ?       0.000000       24.27075 
1 1 1 -14 7   18 o 135.240 22.041  23.297    6.9488  28.994    9.3631  16.312    10.368  149.531 26.926  111.524 34.764  38.00759       43.97206 
1 1 1 -14 7   19 o 162.327 14.603  32.557    5.6619  34.731    7.6085  29.860    8.4758  166.321 19.307  152.533 23.793  13.78850       30.64042 
1 1 1 -14 7   20 o 338.409 20.568  143.715   16.724  0.0000    0.0000  143.715   16.724  ?       ?       338.409 20.568  0.000000       20.56762 
1 1 1 -14 7   21 o 288.688 15.635  103.311   10.857  103.423   15.536  103.203   15.178  284.718 22.792  284.769 22.253  -0.5059814E-01 31.85400 
1 1 1 -14 7   22 o 194.391 18.181  47.626    8.4333  48.335    12.555  47.042    11.384  190.519 28.141  189.438 25.542  1.080719       38.00395 
1 1 1 -14 7   23 o 240.167 23.262  74.861    13.319  74.861    13.319  0.0000    0.0000  240.167 23.262  ?       ?       0.000000       23.26207 
1 1 1 -14 7   24 o 284.017 15.160  100.579   10.357  101.225   14.765  99.954    14.533  280.074 22.013  278.482 21.789  1.592316       30.97340 
1 1 1 -14 8   1  o 313.056 13.904  118.828   10.482  126.182   13.927  109.221   15.919  322.150 17.979  299.047 22.208  23.10352       28.57339 
1 1 1 -14 8   2  o 823.415 31.886  830.654   63.268  878.704   89.531  782.726   89.417  841.281 44.237  792.491 46.946  48.78943       64.50405 
1 1 1 -14 8   3  o 505.497 25.363  311.924   30.854  311.924   30.854  0.0000    0.0000  505.497 25.363  ?       ?       0.000000       25.36308 
1 1 1 -14 8   4  o 833.695 25.709  847.688   51.684  792.735   63.081  959.919   90.148  803.695 32.578  879.506 42.582  -75.81085      53.61521 
1 1 1 -14 8   5  o 132.906 15.491  21.686    4.8774  22.464    6.6727  20.793    7.1471  134.352 21.280  128.686 23.884  5.665680       31.98864 
1 1 1 -14 8   6  o 277.223 16.954  93.539    11.293  0.0000    0.0000  93.539    11.293  ?       ?       277.223 16.954  0.000000       16.95375 
1 1 1 -14 8   7  o 303.426 13.367  111.692   9.7680  105.900   12.760  119.892   15.182  294.830 18.012  313.422 20.172  -18.59171      27.04296 
1 1 1 -14 8   8  o 513.685 26.637  323.619   32.921  296.076   46.509  351.278   46.607  486.490 39.951  531.634 36.535  -45.14398      54.13699 
1 1 1 -14 8   9  o 436.256 18.077  231.721   18.998  202.844   33.543  245.359   23.051  403.395 34.781  448.181 21.366  -44.78610      40.81941 
1 1 1 -14 8   10 o 567.432 28.314  397.146   38.665  397.146   38.665  0.0000    0.0000  567.432 28.314  ?       ?       0.000000       28.31384 
1 1 1 -14 8   11 o 291.011 14.299  103.052   10.015  105.525   12.132  97.761    17.745  293.977 17.169  280.683 26.500  13.29425       31.57574 
1 1 1 -14 8   12 o 347.784 18.052  147.891   15.105  162.145   24.405  139.039   19.231  360.971 28.228  335.571 23.894  25.39999       36.98330 
1 1 1 -14 8   13 o 259.746 16.987  82.630    10.594  0.0000    0.0000  82.630    10.594  ?       ?       259.746 16.987  0.000000       16.98678 
1 1 1 -14 8   14 o 129.852 16.768  20.921    5.1339  25.313    7.5914  17.220    6.9694  141.558 23.002  115.700 25.627  25.85876       34.43557 
1 1 1 -14 8   15 o 135.785 20.805  23.212    6.6032  31.245    7.8057  2.9948    12.383  157.910 20.995  85.748  35.826  72.16177       41.52405 
1 1 1 -14 8   16 o 309.714 28.222  121.716   20.870  121.716   20.870  0.0000    0.0000  309.714 28.222  ?       ?       0.000000       28.22171 
1 1 1 -14 8   17 o 110.925 18.486  15.548    4.7763  10.860    6.4312  21.314    7.1326  91.859  27.127  128.772 23.820  -36.91267      36.10098 
1 1 1 -14 8   18 o 138.492 15.562  23.831    5.1132  21.569    7.1339  26.220    7.3324  129.293 23.729  143.499 21.854  -14.20619      32.25915 
1 1 1 -14 8   19 o 169.035 29.936  37.877    11.770  0.0000    0.0000  37.877    11.770  ?       ?       169.035 29.936  0.000000       29.93607 
1 1 1 -14 8   20 o 171.260 17.230  36.731    7.0272  35.174    9.2581  38.848    10.794  164.855 23.963  171.989 26.873  -7.133804      36.00547 
1 1 1 -14 8   21 o 309.975 15.330  119.114   11.437  116.005   14.647  123.972   18.307  303.033 20.135  309.924 24.670  -6.891235      31.84423 
1 1 1 -14 8   22 o 45.523  21.936  -9.9045   7.1670  -9.9045   7.1670  0.0000    0.0000  45.523  21.936  ?       ?       0.000000       21.93617 
1 1 1 -14 8   23 o 155.555 16.065  30.459    5.9465  37.795    9.6577  25.979    7.5467  169.328 24.322  140.541 23.040  28.78697       33.50183 
1 1 1 -14 9   1  o 345.863 20.365  145.700   16.929  150.046   24.002  141.398   23.882  349.487 28.699  339.036 29.469  10.45132       41.13492 
1 1 1 -14 9   2  o 788.543 46.514  775.674   88.157  775.674   88.157  0.0000    0.0000  788.543 46.514  ?       ?       0.000000       46.51418 
1 1 1 -14 9   3  o 1121.46 46.258  1567.85   124.973 1537.94   152.078 1630.04   219.322 1101.36 57.393  1106.06 82.734  -4.695801      100.6916 
1 1 1 -14 9   4  o 96.701  21.351  11.808    4.8512  9.6624    6.8074  14.022    6.9152  89.492  28.209  105.217 27.069  -15.72507      39.09515 
1 1 1 -14 9   5  o 196.046 18.872  47.086    8.8218  0.0000    0.0000  47.086    8.8218  ?       ?       196.046 18.872  0.000000       18.87168 
1 1 1 -14 9   6  o 802.242 34.959  794.891   67.546  805.113   106.282 787.965   87.486  793.702 55.822  792.269 45.936  1.432678       72.29210 
1 1 1 -14 9   7  o 257.723 17.259  80.991    10.677  79.990    15.041  82.008    15.157  254.768 24.767  258.019 24.631  -3.251022      34.92963 
1 1 1 -14 9   8  o 497.025 20.803  301.488   24.907  310.484   44.024  297.253   30.207  498.694 36.826  492.167 25.509  6.526459       44.79797 
1 1 1 -14 9   9  o 520.164 26.540  333.052   33.219  333.052   33.219  0.0000    0.0000  520.164 26.540  ?       ?       0.000000       26.54048 
1 1 1 -14 9   10 o 234.591 16.461  67.253    9.2639  62.027    12.277  74.164    14.117  223.906 23.040  244.747 24.209  -20.84143      33.42002 
1 1 1 -14 9   11 o 617.781 31.650  476.299   47.048  465.586   66.628  486.953   66.443  599.703 46.379  614.486 45.102  -14.78333      64.69327 
1 1 1 -14 9   12 o 173.021 17.835  36.920    7.3434  0.0000    0.0000  36.920    7.3434  ?       ?       173.021 17.835  0.000000       17.83514 
1 1 1 -14 9   13 o 92.791  21.122  10.993    4.6251  15.077    6.8994  7.6608    6.2329  108.104 26.616  80.679  27.104  27.42506       37.98785 
1 1 1 -14 9   14 o 394.495 17.354  190.910   16.488  215.480   23.674  167.766   22.976  416.365 23.649  366.023 26.174  50.34140       35.27513 
1 1 1 -14 9   15 o 152.573 22.168  29.388    7.9268  29.388    7.9268  0.0000    0.0000  152.573 22.168  ?       ?       0.000000       22.16808 
1 1 1 -14 9   16 o 295.446 13.203  106.684   9.3938  110.952   13.031  102.066   13.554  299.708 18.094  286.807 19.694  12.90085       26.74411 
1 1 1 -14 9   17 o 189.010 17.915  44.445    8.0775  52.296    11.174  35.852    11.690  203.239 23.188  164.957 30.475  38.28175       38.29402 
1 1 1 -14 9   18 o 289.491 23.152  106.035   16.046  0.0000    0.0000  106.035   16.046  ?       ?       289.491 23.152  0.000000       23.15207 
1 1 1 -14 9   19 o 274.847 13.156  92.825    8.7040  86.969    12.037  99.241    12.601  263.477 19.052  281.754 18.629  -18.27670      26.64624 
1 1 1 -14 9   20 o 463.665 20.564  271.099   22.962  270.540   32.439  271.660   32.507  452.678 29.849  453.618 29.849  -0.9395752     42.21294 
1 1 1 -14 9   21 o 183.969 23.484  43.961    10.193  43.961    10.193  0.0000    0.0000  183.969 23.484  ?       ?       0.000000       23.48367 
1 1 1 -14 9   22 o 111.425 23.101  16.477    6.0101  22.909    8.0121  8.2012    9.0883  130.351 26.366  84.887  32.207  45.46432       41.62326 
1 1 1 -14 10  1  o 950.259 53.911  1138.91   123.174 1138.91   123.174 0.0000    0.0000  950.259 53.911  ?       ?       0.000000       53.91144 
1 1 1 -14 10  2  o 197.632 18.149  47.774    8.5627  40.154    9.7419  73.659    17.955  180.266 22.901  243.336 31.286  -63.06973      38.77220 
1 1 1 -14 10  3  o 184.670 15.804  41.627    6.9782  56.158    9.3957  23.750    10.421  214.354 18.332  136.483 32.158  77.87177       37.01640 
1 1 1 -14 10  4  o 290.653 17.811  102.896   12.438  103.023   26.253  102.859   14.124  286.094 39.025  290.217 20.286  -4.123322      43.98285 
1 1 1 -14 10  5  o 263.877 19.955  85.129    12.618  0.0000    0.0000  85.129    12.618  ?       ?       263.877 19.955  0.000000       19.95477 
1 1 1 -14 10  6  o 322.544 19.407  126.966   15.042  123.016   21.322  130.880   21.225  315.535 28.289  325.805 27.233  -10.27017      39.26754 
1 1 1 -14 10  7  o 188.191 12.759  43.100    5.7628  56.769    8.9753  33.512    7.5170  215.451 17.403  164.854 19.249  50.59682       25.94979 
1 1 1 -14 10  8  o 246.635 17.108  74.312    10.123  74.312    10.123  0.0000    0.0000  246.635 17.108  ?       ?       0.000000       17.10769 
1 1 1 -14 10  9  o 171.253 16.920  36.026    6.9043  46.223    10.420  28.045    9.2184  192.994 22.804  148.820 26.636  44.17380       35.06367 
1 1 1 -14 10  10 o 699.188 28.442  606.094   47.909  616.541   67.793  595.671   67.715  695.865 40.529  683.329 41.238  12.53583       57.82019 
1 1 1 -14 10  11 o 201.191 17.905  49.798    8.6061  0.0000    0.0000  49.798    8.6061  ?       ?       201.191 17.905  0.000000       17.90496 
1 1 1 -14 10  12 o 169.455 17.631  35.468    7.1077  31.910    9.7027  39.590    10.442  158.421 26.290  177.200 25.110  -18.77878      36.35485 
1 1 1 -14 10  13 o 154.567 15.633  29.458    5.7534  32.108    8.3094  27.019    7.9739  159.847 22.125  146.049 23.405  13.79822       32.20712 
1 1 1 -14 10  14 o 385.607 21.561  184.431   19.992  184.431   19.992  0.0000    0.0000  385.607 21.561  ?       ?       0.000000       21.56068 
1 1 1 -14 10  15 o 427.847 23.651  228.924   24.334  239.805   34.396  218.020   34.431  430.692 33.340  409.019 35.210  21.67316       48.49018 
1 1 1 -14 10  16 o 179.472 16.500  39.909    7.0695  34.817    9.4085  46.512    10.714  165.017 24.347  191.418 23.688  -26.40155      33.96916 
1 1 1 -14 10  17 o 141.234 23.484  25.680    7.7264  0.0000    0.0000  25.680    7.7264  ?       ?       141.234 23.484  0.000000       23.48420 
1 1 1 -14 10  18 o 58.025  22.647  2.7941    4.5837  -2.1570   6.4237  7.9301    6.5426  53.843  24.085  80.809  27.761  -26.96647      36.75300 
1 1 1 -14 10  19 o 53.941  22.475  1.1388    4.8540  4.3502    6.6391  -2.5491   7.1146  69.724  27.243  56.026  25.182  13.69849       37.09881 
1 1 1 -14 10  20 o 244.376 27.269  78.656    15.814  78.656    15.814  0.0000    0.0000  244.376 27.269  ?       ?       0.000000       27.26851 
1 1 1 -14 10  21 o 125.135 19.903  20.216    5.8117  24.556    7.8138  14.843    8.6947  136.017 24.705  103.623 31.756  32.39342       40.23400 
1 1 1 -14 11  1  o 400.622 25.467  196.477   24.504  196.477   24.504  0.0000    0.0000  400.622 25.467  ?       ?       0.000000       25.46686 
1 1 1 -14 11  2  o 636.603 32.165  498.746   49.274  702.643   79.246  370.227   62.915  749.915 43.964  541.416 48.651  208.4990       65.57242 
1 1 1 -14 11  3  o 332.840 15.545  134.583   12.457  131.304   17.599  137.876   17.636  327.630 22.384  335.864 21.868  -8.233917      31.29293 
1 1 1 -14 11  4  o 525.508 39.416  344.902   49.643  0.0000    0.0000  344.902   49.643  ?       ?       525.508 39.416  0.000000       39.41647 
1 1 1 -14 11  5  o 455.768 21.289  253.649   23.360  253.489   37.578  253.750   29.823  451.378 34.751  454.188 27.324  -2.809875      44.20623 
1 1 1 -14 11  6  o 680.446 27.101  569.255   44.432  587.999   62.887  550.570   62.786  685.528 38.148  662.490 39.435  23.03833       54.86656 
1 1 1 -14 11  7  o 403.917 25.548  201.019   24.785  201.019   24.785  0.0000    0.0000  403.917 25.548  ?       ?       0.000000       25.54778 
1 1 1 -14 11  8  o 168.507 14.965  34.763    6.0247  34.733    9.3520  34.784    7.8770  166.650 23.930  167.676 19.843  -1.025665      31.08659 
1 1 1 -14 11  9  o 80.811  24.348  8.1102    5.1409  0.5152    7.4654  14.960    7.0897  64.970  27.518  107.985 27.210  -43.01486      38.69950 
1 1 1 -14 11  10 o 185.368 26.430  43.308    11.493  0.0000    0.0000  43.308    11.493  ?       ?       185.368 26.430  0.000000       26.43023 
1 1 1 -14 11  11 f 498.408 21.632  306.222   25.967  310.500   36.778  301.970   36.667  496.630 30.826  489.500 31.190  7.129883       43.85275 
1 1 1 -14 11  12 o 310.602 15.846  118.133   11.843  115.842   16.870  120.358   16.629  305.160 23.070  311.393 22.267  -6.233093      32.06325 
1 1 1 -14 11  13 o 125.877 25.934  20.467    7.6189  20.125    8.6357  21.668    16.184  124.007 29.311  129.548 43.676  -5.540718      52.60031 
1 1 1 -14 11  14 o 327.438 20.764  133.191   16.330  128.046   18.664  149.988   33.722  319.320 24.395  333.070 42.935  -13.75079      49.38123 
1 1 1 -14 11  15 o 84.640  21.541  9.2499    4.4122  4.5912    6.6058  13.002    5.9285  71.130  27.343  99.865  24.722  -28.73539      36.86211 
1 1 1 -14 11  16 o 102.086 25.975  13.712    6.4164  0.0000    0.0000  13.712    6.4164  ?       ?       102.086 25.975  0.000000       25.97502 
1 1 1 -14 11  17 o 209.599 15.724  54.447    7.8987  62.505    11.545  47.356    10.830  222.095 21.812  192.148 23.859  29.94699       32.32707 
1 1 1 -14 11  18 o 153.133 15.578  29.242    5.6793  21.712    7.8360  37.574    8.2428  127.945 26.249  172.036 20.233  -44.09128      33.14177 
1 1 1 -14 11  19 o 446.994 19.665  251.531   21.170  248.065   26.238  257.997   35.835  438.536 24.884  434.856 34.414  3.679871       42.46804 
1 1 1 -14 11  20 o 216.117 18.078  58.902    9.3461  55.994    11.533  64.465    15.952  207.739 23.402  217.482 31.280  -9.743118      39.06500 
1 1 1 -14 12  1  o 462.614 20.914  260.844   23.298  339.555   33.482  186.962   32.439  526.508 26.425  387.917 35.014  138.5906       43.86637 
1 1 1 -14 12  2  o 323.387 15.858  127.135   12.343  122.035   14.868  138.447   22.142  316.230 19.570  335.189 27.606  -18.95923      33.83923 
1 1 1 -14 12  3  o 603.119 35.919  452.043   52.064  0.0000    0.0000  452.043   52.064  ?       ?       603.119 35.919  0.000000       35.91889 
1 1 1 -14 12  4  o 372.274 17.169  168.736   15.390  152.037   21.390  186.659   22.159  351.516 25.375  390.132 23.637  -38.61594      34.67898 
1 1 1 -14 12  5  o 491.538 22.734  295.951   26.905  293.946   34.312  299.151   43.352  487.546 29.286  488.412 37.041  -0.8660278     47.22009 
1 1 1 -14 12  6  o 368.407 30.443  168.989   26.835  168.989   26.835  0.0000    0.0000  368.407 30.443  ?       ?       0.000000       30.44263 
1 1 1 -14 12  7  o 374.706 14.763  170.843   13.329  163.867   18.521  178.339   19.198  365.451 21.081  381.339 20.933  -15.88718      29.70893 
1 1 1 -14 12  8  o 252.002 15.364  77.537    9.3032  74.149    11.407  84.266    16.077  245.584 19.397  260.127 25.946  -14.54361      32.39488 
1 1 1 -14 12  9  f 246.107 26.747  75.864    15.637  0.0000    0.0000  75.864    15.637  ?       ?       246.107 26.747  0.000000       26.74706 
1 1 1 -14 12  10 o 288.095 14.219  101.286   9.8589  100.105   15.134  102.156   12.994  284.202 22.234  288.182 18.779  -3.980194      29.10368 
1 1 1 -14 12  11 o 208.463 16.022  53.399    8.0018  41.433    11.565  64.389    11.083  180.242 27.442  227.864 20.361  -47.62238      34.17034 
1 1 1 -14 12  12 o 415.892 24.068  215.798   24.062  192.784   33.416  240.581   34.677  385.104 36.373  432.818 33.446  -47.71381      49.41243 
1 1 1 -14 12  13 o 196.853 19.083  48.194    8.9558  48.194    8.9558  0.0000    0.0000  196.853 19.083  ?       ?       0.000000       19.08341 
1 1 1 -14 12  14 o 181.243 20.645  41.246    8.8725  48.940    11.558  30.206    13.845  195.964 24.998  148.388 38.366  47.57631       45.79115 
1 1 1 -14 12  15 o 212.641 18.687  56.407    9.4957  68.344    15.824  49.689    11.871  229.202 29.263  196.702 25.604  32.49956       38.88285 
1 1 1 -14 12  16 o 308.304 16.598  117.753   12.309  118.927   19.179  116.931   16.050  304.022 26.391  304.311 21.995  -0.2884827     34.35476 
1 1 1 -14 12  17 o 157.136 13.985  30.581    5.2501  30.289    7.6601  30.839    7.2100  153.932 21.172  155.958 19.579  -2.025909      28.83789 
1 1 1 -14 12  18 o 232.251 18.601  67.842    10.342  61.261    14.684  74.320    14.569  214.583 29.094  238.977 25.654  -24.39404      38.78854 
1 1 1 -14 12  19 o 168.637 21.927  36.716    8.7161  36.716    8.7161  0.0000    0.0000  168.637 21.927  ?       ?       0.000000       21.92742 
1 1 1 -14 13  1  o 788.830 31.527  767.580   59.919  729.838   84.655  805.471   84.822  759.769 46.373  800.008 44.088  -40.23822      63.98545 
1 1 1 -14 13  2  o 499.085 29.306  307.367   35.155  0.0000    0.0000  307.367   35.155  ?       ?       499.085 29.306  0.000000       29.30559 
1 1 1 -14 13  3  o 280.560 17.389  96.064    11.721  84.610    14.989  114.092   18.804  261.903 23.971  303.959 25.870  -42.05594      35.26782 
1 1 1 -14 13  4  o 467.464 21.946  267.662   24.699  260.011   39.565  272.547   31.616  455.047 36.315  469.597 28.014  -14.55026      45.86488 
1 1 1 -14 13  5  o 621.979 36.519  486.141   54.595  486.141   54.595  0.0000    0.0000  621.979 36.519  ?       ?       0.000000       36.51859 
1 1 1 -14 13  6  o 242.231 21.496  72.384    12.440  74.236    15.084  68.445    21.998  244.148 25.990  229.131 41.285  15.01688       48.78466 
1 1 1 -14 13  7  o 193.624 14.883  45.864    6.9037  46.430    10.226  45.389    9.3581  193.249 22.329  191.467 20.567  1.782669       30.35769 
1 1 1 -14 13  8  o 96.111  29.569  11.577    7.5292  22.464    16.134  8.5462    8.5130  132.876 43.575  88.327  31.566  44.54839       53.80724 
1 1 1 -14 13  9  o 213.825 21.048  56.766    10.725  43.144    18.406  63.769    13.197  178.654 43.161  225.646 24.624  -46.99211      49.69106 
1 1 1 -14 13  10 o 221.899 15.349  60.391    8.1720  59.412    14.321  60.863    9.9511  216.167 28.107  221.917 18.749  -5.749512      33.78638 
1 1 1 -14 13  11 o 394.176 17.169  190.839   16.299  185.679   20.996  198.666   25.856  386.373 22.607  397.163 27.129  -10.79028      35.31401 
1 1 1 -14 13  12 o 310.122 29.142  122.831   21.563  122.831   21.563  0.0000    0.0000  310.122 29.142  ?       ?       0.000000       29.14190 
1 1 1 -14 13  13 o 216.329 17.326  57.962    8.9731  62.865    11.618  50.715    14.126  223.750 21.783  196.999 30.702  26.75089       37.64452 
1 1 1 -14 13  14 o 188.379 17.126  44.114    7.7035  45.180    9.6258  42.217    12.848  189.135 21.460  178.678 30.902  10.45752       37.62206 
1 1 1 -14 13  15 o 122.198 36.719  20.577    11.703  0.0000    0.0000  20.577    11.703  ?       ?       122.198 36.719  0.000000       36.71885 
1 1 1 -14 13  16 o 296.841 20.815  111.130   14.823  112.191   20.347  109.930   21.637  292.344 29.220  287.358 31.715  4.985901       43.12379 
1 1 1 -14 13  17 o 230.369 13.560  65.487    7.5082  67.868    10.607  63.097    10.630  232.096 19.098  223.327 19.924  8.768173       27.59889 
1 1 1 -14 13  18 o 93.816  31.565  11.561    8.4530  11.561    8.4530  0.0000    0.0000  93.816  31.565  ?       ?       0.000000       31.56510 
1 1 1 -14 14  1  o 276.877 23.394  94.407    15.491  0.0000    0.0000  94.407    15.491  ?       ?       276.877 23.394  0.000000       23.39408 
1 1 1 -14 14  2  o 109.652 20.487  15.134    5.2241  8.0869    6.9244  24.444    7.9591  83.999  28.567  139.246 24.574  -55.24737      37.68227 
1 1 1 -14 14  3  o 439.747 17.607  235.818   18.655  224.768   24.442  251.236   28.871  427.518 23.775  451.023 26.633  -23.50494      35.70084 
1 1 1 -14 14  4  o 53.220  23.141  -0.8520   5.5449  -2.2911   6.5901  2.6364    10.260  55.347  24.600  79.577  32.874  -24.22998      41.05894 
1 1 1 -14 14  5  o 316.127 23.175  123.397   17.564  123.397   17.564  0.0000    0.0000  316.127 23.175  ?       ?       0.000000       23.17500 
1 1 1 -14 14  6  o 226.275 15.439  62.625    8.3835  60.658    11.205  65.126    12.635  221.386 21.225  228.938 23.179  -7.552307      31.42871 
1 1 1 -14 14  7  o 59.317  26.032  -1.4956   7.1590  -14.7722  15.864  1.8998    8.0224  74.283  34.870  69.939  28.997  4.344460       45.35107 
1 1 1 -14 14  8  o 200.450 20.847  49.953    9.9413  0.0000    0.0000  49.953    9.9413  ?       ?       200.450 20.847  0.000000       20.84686 
1 1 1 -14 14  9  o 92.334  24.773  10.967    5.6363  5.2914    7.4783  18.430    8.5756  76.238  29.146  118.723 29.932  -42.48496      41.77794 
1 1 1 -14 14  10 o 202.249 19.561  50.838    9.4320  57.388    14.346  45.851    12.518  211.656 28.824  189.033 28.298  22.62299       40.39278 
1 1 1 -14 14  11 o 272.398 20.289  92.260    13.247  92.260    13.247  0.0000    0.0000  272.398 20.289  ?       ?       0.000000       20.28921 
1 1 1 -14 14  12 f 140.195 21.742  24.995    7.1208  26.887    8.7940  21.390    12.135  143.979 26.267  125.784 37.294  18.19578       45.61530 
1 1 1 -14 14  13 o 64.195  26.431  2.1017    6.6035  -1.8237   8.0318  10.290    11.601  61.606  27.282  96.853  36.468  -35.24677      45.54324 
1 1 1 -14 14  14 f 382.180 27.645  188.561   25.335  0.0000    0.0000  188.561   25.335  ?       ?       382.180 27.645  0.000000       27.64504 
1 1 1 -14 14  15 o 320.893 14.938  127.126   11.541  119.299   15.422  137.092   17.401  307.588 20.891  329.043 22.031  -21.45453      30.36160 
1 1 1 -14 14  16 o 242.870 20.311  74.669    11.800  78.761    15.635  69.254    17.987  245.377 26.829  224.722 34.234  20.65544       43.49491 
1 1 1 -14 14  17 o 79.546  27.635  7.7765    6.4904  7.7765    6.4904  0.0000    0.0000  79.546  27.635  ?       ?       0.000000       27.63520 
1 1 1 -14 15  1  o 311.996 23.687  120.016   17.708  114.948   21.331  131.253   31.764  303.561 29.477  319.469 42.216  -15.90790      51.48820 
1 1 1 -14 15  2  o 57.159  23.317  1.5485    5.0795  -5.5051   7.0704  9.0723    7.3022  52.105  24.056  87.821  29.335  -35.71550      37.93736 
1 1 1 -14 15  3  o 424.390 16.257  219.598   16.626  198.368   23.169  242.139   23.873  400.934 24.046  443.735 22.357  -42.80145      32.83372 
1 1 1 -14 15  4  o 256.665 21.442  81.354    13.165  81.354    13.165  0.0000    0.0000  256.665 21.442  ?       ?       0.000000       21.44220 
1 1 1 -14 15  5  o 243.534 14.898  72.478    8.7172  70.748    12.044  74.381    12.634  239.143 21.076  245.111 21.569  -5.968430      30.15644 
1 1 1 -14 15  6  o 404.053 18.159  200.262   17.668  217.876   25.107  182.980   24.869  418.571 24.958  382.451 27.109  36.11966       36.84900 
1 1 1 -14 15  7  o 117.278 34.815  17.888    10.570  0.0000    0.0000  17.888    10.570  ?       ?       117.278 34.815  0.000000       34.81509 
1 1 1 -14 15  8  o 143.852 18.879  25.840    6.3984  18.561    9.7776  31.292    8.4617  118.851 32.938  157.401 22.942  -38.55037      40.13999 
1 1 1 -14 15  9  o 90.356  24.911  10.519    5.6090  12.233    7.2919  8.0337    8.7780  97.494  28.910  86.767  31.903  10.72721       43.05336 
1 1 1 -14 15  10 o 223.817 29.421  64.597    15.513  64.597    15.513  0.0000    0.0000  223.817 29.421  ?       ?       0.000000       29.42101 
1 1 1 -14 15  11 o 134.698 22.498  23.207    7.0583  33.908    10.273  13.639    9.7142  161.611 27.301  103.177 33.811  58.43443       43.45750 
1 1 1 -14 15  12 o 226.113 16.998  63.423    9.2111  66.773    12.260  59.081    13.958  229.831 22.378  213.525 27.731  16.30600       35.63366 
1 1 1 -14 15  13 o 83.756  32.768  6.5710    9.6152  0.0000    0.0000  6.5710    9.6152  ?       ?       83.756  32.768  0.000000       32.76775 
1 1 1 -14 15  14 o 173.269 17.387  37.592    7.1752  35.175    9.1990  41.347    11.466  165.028 23.774  177.227 27.704  -12.19891      36.50612 
1 1 1 -14 15  15 o 160.636 17.265  32.438    6.5908  43.084    8.9613  19.894    9.7273  183.975 20.525  119.782 32.719  64.19388       38.62367 
1 1 1 -14 15  16 o 112.757 33.749  17.703    9.9014  17.703    9.9014  0.0000    0.0000  112.757 33.749  ?       ?       0.000000       33.74914 
1 1 1 -14 16  1  o 466.926 25.813  269.755   28.985  275.049   40.906  264.416   41.076  465.815 36.670  456.095 37.639  9.719757       52.54835 
1 1 1 -14 16  2  o 301.997 15.836  111.375   11.506  113.543   16.178  109.156   16.366  303.250 22.253  297.078 22.998  6.171997       32.00152 
1 1 1 -14 16  3  o 430.858 27.666  231.597   28.626  231.597   28.626  0.0000    0.0000  430.858 27.666  ?       ?       0.000000       27.66615 
1 1 1 -14 16  4  o 544.132 25.279  367.760   33.118  324.528   52.375  396.560   42.748  497.029 44.106  560.607 31.714  -63.57837      54.32395 
1 1 1 -14 16  5  o 340.602 15.561  141.863   12.762  139.594   19.503  143.562   16.876  334.793 24.294  341.005 20.595  -6.211548      31.84909 
1 1 1 -14 16  6  o 213.727 22.025  56.995    11.202  0.0000    0.0000  56.995    11.202  ?       ?       213.727 22.025  0.000000       22.02497 
1 1 1 -14 16  7  o 154.085 21.910  29.925    7.9211  28.704    10.776  31.361    11.684  147.958 31.153  154.390 32.382  -6.431747      44.93406 
1 1 1 -14 16  8  o 217.978 16.274  58.548    8.5024  63.997    13.332  54.811    11.039  224.982 24.965  209.034 22.213  15.94731       33.41652 
1 1 1 -14 16  9  o 287.293 19.079  102.368   13.158  102.368   13.158  0.0000    0.0000  287.293 19.079  ?       ?       0.000000       19.07882 
1 1 1 -14 16  10 o 276.523 19.821  95.324    13.145  93.250    18.528  97.426    18.651  268.728 29.019  275.042 28.501  -6.314270      40.67422 
1 1 1 -14 16  11 o 456.924 18.723  259.420   20.610  246.804   31.459  268.905   27.279  435.994 30.071  460.475 24.627  -24.48123      38.86892 
1 1 1 -14 16  12 o 159.371 32.458  34.373    12.064  0.0000    0.0000  34.373    12.064  ?       ?       159.371 32.458  0.000000       32.45759 
1 1 1 -14 16  13 o 245.607 18.121  75.410    10.669  81.041    15.219  69.969    14.961  250.562 25.515  231.605 27.280  18.95634       37.35209 
1 1 1 -14 16  14 o 140.062 25.461  25.888    8.2923  29.974    11.134  20.797    12.426  147.604 32.157  121.249 38.097  26.35490       49.85437 
1 1 1 -14 16  15 o 151.353 24.449  30.013    8.6292  30.013    8.6292  0.0000    0.0000  151.353 24.449  ?       ?       0.000000       24.44873 
1 1 1 -14 17  1  o 211.291 14.587  54.596    7.3954  47.103    10.925  60.935    10.048  194.017 23.822  222.343 18.897  -28.32562      30.40726 
1 1 1 -14 17  2  o 367.752 21.373  166.936   18.894  166.936   18.894  0.0000    0.0000  367.752 21.373  ?       ?       0.000000       21.37262 
1 1 1 -14 17  3  o 118.990 21.007  17.915    5.8141  18.081    7.2535  17.616    9.7239  118.407 26.080  116.335 33.066  2.071541       42.11370 
1 1 1 -14 17  4  o 334.044 21.213  138.113   17.019  131.762   23.918  144.627   24.222  321.685 31.188  337.772 30.016  -16.08630      43.28551 
1 1 1 -14 17  5  o 123.415 30.007  19.961    8.8530  0.0000    0.0000  19.961    8.8530  ?       ?       123.415 30.007  0.000000       30.00730 
1 1 1 -14 17  6  o 104.014 22.353  13.908    5.4459  12.232    7.6035  15.674    7.8038  97.695  29.649  109.441 29.054  -11.74638      41.51119 
1 1 1 -14 17  7  o 224.234 17.131  62.120    9.2037  67.391    11.909  54.302    14.503  232.124 21.495  204.635 30.268  27.48853       37.12368 
1 1 1 -14 17  8  o 179.171 28.672  41.721    11.985  41.721    11.985  0.0000    0.0000  179.171 28.672  ?       ?       0.000000       28.67243 
1 1 1 -14 17  9  o 46.047  20.782  -2.3163   4.9023  -3.0959   6.4488  -1.2492   7.5453  52.447  23.737  60.724  26.685  -8.277195      35.71432 
1 1 1 -14 17  10 o 255.881 19.247  81.827    11.803  90.352    16.460  72.806    16.932  265.320 26.032  235.347 30.519  29.97307       40.11305 
1 1 1 -14 17  11 o 169.595 21.822  36.669    8.7279  0.0000    0.0000  36.669    8.7279  ?       ?       169.595 21.822  0.000000       21.82171 
1 1 1 -14 17  12 o 69.838  25.885  5.1735    5.7984  5.8804    6.8781  3.4370    10.780  74.865  28.104  79.781  33.387  -4.916077      43.64032 
1 1 1 -14 17  13 o 60.631  27.317  -2.9486   8.4278  -10.5820  15.048  0.5403    10.173  72.963  34.157  72.529  31.442  0.4330902      46.42553 
1 1 1 -14 18  1  o 181.885 23.941  41.615    10.258  41.615    10.258  0.0000    0.0000  181.885 23.941  ?       ?       0.000000       23.94126 
1 1 1 -14 18  2  o 111.547 23.518  15.965    6.1336  24.307    8.6135  7.3823    8.7364  137.357 26.938  85.270  31.741  52.08632       41.63085 
1 1 1 -14 18  3  o 92.868  29.043  10.849    7.2302  10.597    8.7161  11.406    12.946  94.059  32.050  103.401 38.610  -9.342537      50.17891 
1 1 1 -14 18  4  o 253.132 19.938  79.491    12.086  0.0000    0.0000  79.491    12.086  ?       ?       253.132 19.938  0.000000       19.93841 
1 1 1 -14 18  5  o 441.226 19.916  240.992   21.160  267.425   30.172  215.406   29.684  459.906 27.297  410.552 30.159  49.35376       40.67781 
1 1 1 -14 18  6  o 151.930 20.847  29.128    7.4453  29.786    9.7797  28.221    11.482  151.288 27.800  145.145 33.454  6.143066       43.49741 
1 1 1 -14 18  7  o 248.217 23.603  77.905    13.974  77.905    13.974  0.0000    0.0000  248.217 23.603  ?       ?       0.000000       23.60273 
1 1 1 -14 18  8  o 242.697 15.815  72.766    9.2160  71.005    13.084  74.501    12.983  236.660 23.198  242.849 22.396  -6.188492      32.24508 
1 1 1 -14 18  9  o 363.318 17.508  163.731   15.312  171.779   21.426  155.330   21.891  367.687 24.272  348.110 26.241  19.57663       35.74541 
1 1 1 -14 18  10 o 212.581 29.588  59.621    14.774  0.0000    0.0000  59.621    14.774  ?       ?       212.581 29.588  0.000000       29.58771 
1 1 1 -14 18  11 o 205.655 15.281  52.485    7.5326  61.251    10.557  43.394    10.751  220.155 20.084  182.717 25.028  37.43805       32.09025 
1 1 1 -14 18  12 o 48.496  22.341  -4.0307   6.0509  -8.0398   10.667  -2.1286   7.3475  61.973  28.930  57.695  25.787  4.278812       38.75435 
1 1 1 -14 19  1  o 138.944 18.286  24.093    5.9851  17.439    7.7137  34.161    9.4873  115.652 27.942  163.980 24.733  -48.32850      37.31593 
1 1 1 -14 19  2  o 79.233  26.287  7.5591    5.8656  3.5111    7.5999  13.523    9.2247  71.791  28.795  103.131 32.878  -31.33961      43.70484 
1 1 1 -14 19  3  o 189.391 24.995  45.574    11.150  0.0000    0.0000  45.574    11.150  ?       ?       189.391 24.995  0.000000       24.99534 
1 1 1 -14 19  4  o 77.602  26.512  7.1120    5.9649  5.2453    8.6523  8.8028    8.2344  79.007  31.032  87.457  31.068  -8.450417      43.91105 
1 1 1 -14 19  5  o 236.712 15.688  69.071    8.9146  68.389    14.885  69.452    11.132  230.846 27.231  235.964 19.721  -5.118149      33.62218 
1 1 1 -14 19  6  o 421.417 24.337  224.534   24.656  225.202   28.560  222.578   48.849  418.636 28.427  388.361 53.522  30.27469       60.60293 
1 1 1 -14 19  7  o 120.338 28.779  19.315    8.2482  18.937    9.3121  20.691    17.770  118.422 31.873  125.357 45.501  -6.935143      55.55399 
1 1 1 -14 19  8  o 376.852 15.982  175.450   14.507  178.030   20.429  172.825   20.606  375.334 22.650  369.366 23.225  5.967896       32.44096 
1 1 1 -14 19  9  o 181.463 31.171  44.213    13.164  0.0000    0.0000  44.213    13.164  ?       ?       181.463 31.171  0.000000       31.17147 
1 1 1 -14 19  10 o 76.933  25.580  7.3660    5.5534  10.798    7.8804  3.9798    7.8273  91.560  30.472  72.375  29.155  19.18447       42.17309 
1 1 1 -14 20  1  o 60.159  24.747  1.6910    5.7817  -1.0632   8.0392  4.6419    8.3214  63.409  27.713  76.709  30.339  -13.29970      41.09068 
1 1 1 -14 20  2  o 177.469 25.616  40.318    10.658  0.0000    0.0000  40.318    10.658  ?       ?       177.469 25.616  0.000000       25.61589 
1 1 1 -14 20  3  o 133.074 17.833  22.205    5.5852  18.144    7.5754  27.041    8.2672  117.451 27.245  144.955 24.495  -27.50349      36.63726 
1 1 1 -14 20  4  o 256.549 16.128  81.280    9.9386  81.530    12.117  80.766    17.375  255.503 19.797  249.405 29.421  6.097397       35.46168 
1 1 1 -14 20  5  o 278.048 21.007  97.037    13.997  104.673   19.096  88.171    20.577  284.632 28.159  257.289 33.954  27.34247       44.11122 
1 1 1 -14 20  6  o 308.835 24.780  121.628   18.321  121.628   18.321  0.0000    0.0000  308.835 24.780  ?       ?       0.000000       24.78049 
1 1 1 -14 20  7  o 159.361 18.635  31.989    7.0343  24.523    9.5487  40.848    10.402  134.898 30.086  177.667 24.936  -42.76903      39.07666 
1 1 1 -14 20  8  o 163.632 26.596  35.185    10.146  34.191    18.274  35.627    12.199  151.067 45.988  161.702 32.379  -10.63513      56.24322 
1 1 1 -14 20  9  o 154.411 25.151  31.190    9.0536  19.725    15.650  36.956    11.099  120.005 42.809  166.598 28.628  -46.59368      51.49920 
1 1 1 -14 21  1  o 142.820 24.851  26.331    8.2576  33.582    15.269  23.334    9.8169  155.274 40.365  132.141 31.263  23.13371       51.05600 
1 1 1 -14 21  2  o 204.263 17.078  51.791    8.3450  57.375    14.835  49.206    10.093  209.313 30.231  197.482 21.518  11.83118       37.10730 
1 1 1 -14 21  3  o 178.078 20.805  40.043    8.7761  49.160    12.347  30.733    12.477  194.850 26.969  149.911 35.096  44.93840       44.26142 
1 1 1 -14 21  4  o 188.144 22.207  44.982    9.8927  45.410    12.796  44.346    15.597  185.648 29.538  179.225 37.264  6.423233       47.55064 
1 1 1 -14 21  5  o 231.609 19.993  67.457    11.070  67.457    11.070  0.0000    0.0000  231.609 19.993  ?       ?       0.000000       19.99334 
1 1 1 -14 21  6  o 79.213  27.294  7.6082    6.3256  4.7094    7.7726  13.294    10.885  74.180  29.327  101.974 35.765  -27.79400      46.25129 
1 1 1 -14 21  7  o 113.849 30.649  17.642    8.6095  28.752    14.246  11.250    10.806  141.343 39.972  96.624  35.420  44.71861       53.40704 
1 1 1 -14 22  1  o 123.646 29.971  20.472    8.8523  0.0000    0.0000  20.472    8.8523  ?       ?       123.646 29.971  0.000000       29.97058 
1 1 1 -14 22  2  o 89.738  27.045  10.467    6.3421  13.330    9.1318  7.7996    8.8147  101.100 32.758  85.121  31.844  15.97935       45.68483 
1 1 1 -14 22  3  o 276.102 17.445  94.821    11.569  70.852    15.300  126.821   17.678  233.243 27.712  315.927 23.342  -82.68413      36.23246 
1 1 1 -14 22  4  o 54.444  24.770  -3.5960   7.1356  -3.5960   7.1356  0.0000    0.0000  54.444  24.770  ?       ?       0.000000       24.77001 
1 1 1 -14 22  5  o 158.050 21.827  32.003    8.1065  35.051    9.8504  25.607    14.270  163.776 25.763  133.715 40.625  30.06151       48.10490 
1 1 1 -14 23  1  o 210.898 16.887  55.371    8.5263  46.603    11.798  64.957    12.336  189.169 26.564  225.760 22.952  -36.59120      35.10619 
1 1 1 -14 23  2  o 113.261 25.163  16.945    6.7019  20.769    9.0283  12.251    10.002  123.779 30.430  98.409  34.299  25.37005       45.85171 
1 1 1 -14 23  3  o 375.131 26.868  181.900   24.172  181.900   24.172  0.0000    0.0000  375.131 26.868  ?       ?       0.000000       26.86801 
1 1 1 -13 -27 12 o 130.518 29.403  23.956    9.0418  23.120    10.370  26.607    18.466  125.707 33.547  127.449 46.366  -1.742264      57.22892 
1 1 1 -13 -27 13 o 196.386 22.306  50.582    10.388  63.350    14.407  36.752    14.994  214.976 28.457  153.804 40.006  61.17163       49.09506 
1 1 1 -13 -26 4  o 164.097 24.032  35.723    9.2384  36.025    10.958  34.981    17.178  161.534 29.172  147.118 44.547  14.41551       53.24916 
1 1 1 -13 -26 5  o 155.527 29.633  33.598    10.721  34.098    10.837  10.692    73.345  156.631 29.746  134.417 65.960  22.21370       72.35725 
1 1 1 -13 -26 6  o 208.805 31.241  60.721    15.265  60.721    15.265  0.0000    0.0000  208.805 31.241  ?       ?       0.000000       31.24069 
1 1 1 -13 -26 7  o 105.148 29.861  15.537    7.9333  12.533    8.7918  28.706    18.407  95.547  32.192  132.712 46.511  -37.16498      56.56470 
1 1 1 -13 -26 8  o 233.049 21.950  70.552    12.205  71.452    15.308  68.982    20.219  229.454 28.228  213.521 40.708  15.93256       49.53783 
1 1 1 -13 -26 9  f 106.500 41.659  15.131    15.539  0.0000    0.0000  15.131    15.539  ?       ?       106.500 41.659  0.000000       41.65907 
1 1 1 -13 -26 10 o 199.879 24.655  52.980    11.645  58.773    14.186  41.010    20.393  207.121 29.177  155.246 48.808  51.87509       56.86431 
1 1 1 -13 -26 11 o 64.414  25.990  3.2736    6.2309  -2.1480   7.0587  22.406    13.260  55.666  25.046  121.511 39.482  -65.84471      46.75644 
1 1 1 -13 -26 12 o 60.650  25.008  2.2680    5.9225  2.9175    6.9631  0.5689    11.262  65.843  27.129  74.080  32.576  -8.236580      42.39283 
1 1 1 -13 -26 13 o 100.648 33.217  14.283    9.3697  14.283    9.3697  0.0000    0.0000  100.648 33.217  ?       ?       0.000000       33.21729 
1 1 1 -13 -26 14 o 103.136 28.843  14.910    7.4609  18.174    9.6484  10.057    11.767  111.957 33.269  92.150  36.191  19.80699       49.15840 
1 1 1 -13 -26 15 o 124.629 25.583  21.173    7.4393  21.655    8.6141  19.759    14.756  124.070 29.240  114.468 41.476  9.601753       50.74682 
1 1 1 -13 -26 16 o 148.089 37.171  33.117    13.267  0.0000    0.0000  33.117    13.267  ?       ?       148.089 37.171  0.000000       37.17082 
1 1 1 -13 -26 17 f 267.104 26.616  96.288    16.935  100.946   22.280  89.914    26.062  262.634 36.093  232.828 47.963  29.80602       60.02603 
1 1 1 -13 -26 18 o 96.678  31.466  13.204    8.4206  9.7756    11.616  17.002    12.225  90.688  35.852  107.297 37.879  -16.60935      52.15516 
1 1 1 -13 -26 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -25 1  o 126.851 21.677  21.164    6.4002  16.502    7.8783  30.212    10.976  108.552 29.360  145.894 32.040  -37.34203      43.45719 
1 1 1 -13 -25 2  o 75.369  32.835  1.3292    11.209  0.0000    0.0000  1.3292    11.209  ?       ?       75.369  32.835  0.000000       32.83522 
1 1 1 -13 -25 3  o 288.538 19.121  105.941   13.245  105.261   15.312  107.962   26.398  284.883 22.444  266.857 42.391  18.02631       47.96534 
1 1 1 -13 -25 4  o 59.186  23.331  2.9910    4.9064  1.0178    5.3692  12.980    12.080  55.372  23.390  99.681  37.281  -44.30946      44.01059 
1 1 1 -13 -25 5  o 98.601  25.320  13.178    6.0581  13.178    6.0581  0.0000    0.0000  98.601  25.320  ?       ?       0.000000       25.31976 
1 1 1 -13 -25 6  o 90.431  26.253  11.033    6.0681  10.234    6.4774  16.766    17.346  87.547  27.506  112.341 43.994  -24.79430      51.88437 
1 1 1 -13 -25 7  o 110.891 27.146  16.794    7.2079  20.175    8.2198  5.5414    14.995  121.079 28.582  91.145  38.818  29.93353       48.20523 
1 1 1 -13 -25 8  o 389.189 32.148  207.279   29.937  0.0000    0.0000  207.279   29.937  ?       ?       389.189 32.148  0.000000       32.14755 
1 1 1 -13 -25 9  o 139.043 40.067  29.020    14.182  59.465    36.983  23.771    15.356  170.551 64.909  125.808 42.545  44.74400       77.60967 
1 1 1 -13 -25 10 o 60.958  25.685  1.4435    6.4487  -3.0506   7.6275  12.707    12.075  56.814  25.754  99.772  37.281  -42.95854      45.31194 
1 1 1 -13 -25 11 o 57.968  24.578  0.9935    5.9655  0.2065    7.3008  2.5746    10.348  61.469  26.642  75.754  32.254  -14.28517      41.83440 
1 1 1 -13 -25 12 o 66.579  27.016  3.2737    6.7761  3.2737    6.7761  0.0000    0.0000  66.579  27.016  ?       ?       0.000000       27.01649 
1 1 1 -13 -25 13 o 79.738  26.939  8.1183    6.1567  6.8907    6.9829  12.404    13.048  77.137  28.439  99.981  38.429  -22.84349      47.80787 
1 1 1 -13 -25 14 o 323.661 22.439  135.255   17.425  151.980   25.929  121.480   23.531  331.352 32.844  295.174 33.619  36.17825       47.00013 
1 1 1 -13 -25 15 o 230.089 44.727  81.924    23.950  0.0000    0.0000  81.924    23.950  ?       ?       230.089 44.727  0.000000       44.72728 
1 1 1 -13 -25 16 o 114.493 28.252  18.160    7.7607  18.259    8.9873  17.868    15.388  113.434 31.632  112.176 42.052  1.257874       52.62048 
1 1 1 -13 -25 17 o 169.140 22.678  37.535    9.0272  43.295    10.656  22.894    16.988  180.239 25.175  121.944 44.456  58.29486       51.08902 
1 1 1 -13 -25 18 o 109.112 35.928  17.364    10.963  17.364    10.963  0.0000    0.0000  109.112 35.928  ?       ?       0.000000       35.92776 
1 1 1 -13 -25 19 o 137.512 30.064  26.741    9.7018  26.787    11.974  26.651    16.553  133.422 36.242  128.069 44.151  5.352386       57.12106 
1 1 1 -13 -25 20 o 125.906 27.910  22.155    8.2610  21.815    9.3696  23.341    17.508  122.823 31.462  120.544 44.922  2.278435       54.84329 
1 1 1 -13 -25 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -25 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -24 1  o 188.296 26.267  47.215    11.616  0.0000    0.0000  47.215    11.616  ?       ?       188.296 26.267  0.000000       26.26701 
1 1 1 -13 -24 2  o 67.671  22.293  5.7152    4.2207  3.5499    4.7993  13.107    8.8674  60.849  23.327  98.238  32.310  -37.38927      39.85067 
1 1 1 -13 -24 3  o 71.771  22.624  6.5953    4.3788  5.8326    4.8136  10.254    10.543  69.314  23.812  92.494  34.779  -23.18008      42.14952 
1 1 1 -13 -24 4  o 113.925 22.935  17.131    6.0895  17.131    6.0895  0.0000    0.0000  113.925 22.935  ?       ?       0.000000       22.93480 
1 1 1 -13 -24 5  o 130.533 22.024  22.204    6.6937  22.850    6.7316  -34.7648  63.204  132.556 21.791  124.383 61.076  8.173340       64.84669 
1 1 1 -13 -24 6  o 96.904  23.022  12.456    5.3057  12.812    6.1486  11.416    10.499  97.642  25.727  95.591  34.933  2.051308       43.38436 
1 1 1 -13 -24 7  o 261.269 27.713  90.206    17.214  0.0000    0.0000  90.206    17.214  ?       ?       261.269 27.713  0.000000       27.71259 
1 1 1 -13 -24 8  o 285.772 23.682  105.282   16.192  90.772    33.986  109.543   18.417  226.824 60.820  289.099 26.688  -62.27490      66.41766 
1 1 1 -13 -24 9  o 106.811 27.311  15.441    7.0694  13.568    8.6256  19.274    12.338  100.151 31.777  116.753 38.096  -16.60210      49.60885 
1 1 1 -13 -24 10 o 284.932 25.011  105.379   17.031  119.339   22.335  85.986    26.324  297.372 31.593  236.859 47.687  60.51263       57.20275 
1 1 1 -13 -24 11 o 84.669  30.649  8.5902    8.0552  8.5902    8.0552  0.0000    0.0000  84.669  30.649  ?       ?       0.000000       30.64901 
1 1 1 -13 -24 12 o 180.561 18.573  41.251    7.9809  45.436    9.0075  25.968    17.214  188.881 20.059  131.658 45.037  57.22247       49.30193 
1 1 1 -13 -24 13 o 65.640  25.809  3.7607    5.9906  0.7213    6.6073  17.801    14.201  60.124  25.691  113.531 40.747  -53.40689      48.16992 
1 1 1 -13 -24 14 o 100.049 41.937  8.6486    17.051  0.0000    0.0000  8.6486    17.051  ?       ?       100.049 41.937  0.000000       41.93674 
1 1 1 -13 -24 15 o 180.964 24.902  43.065    10.591  53.262    13.784  28.369    16.549  198.335 29.701  136.038 44.100  62.29733       53.16880 
1 1 1 -13 -24 16 o 186.340 20.670  44.571    9.1428  48.438    10.283  29.974    19.978  193.338 22.447  137.282 48.427  56.05635       53.37635 
1 1 1 -13 -24 17 o 109.374 30.711  16.712    8.4404  16.712    8.4404  0.0000    0.0000  109.374 30.711  ?       ?       0.000000       30.71069 
1 1 1 -13 -24 18 o 184.125 25.022  44.883    10.835  46.151    13.896  42.915    17.306  181.212 32.977  166.505 42.814  14.70741       54.04216 
1 1 1 -13 -24 19 o 78.664  30.616  6.5016    8.3584  1.7048    9.5136  22.734    17.501  71.372  30.669  122.131 45.023  -50.75922      54.47677 
1 1 1 -13 -24 20 o 71.927  34.404  -15.1909  16.906  0.0000    0.0000  -15.1909  16.906  ?       ?       71.927  34.404  0.000000       34.40404 
1 1 1 -13 -24 21 o 135.949 30.762  26.280    9.8598  25.121    11.854  28.882    17.761  129.195 36.437  132.124 45.725  -2.928909      58.46766 
1 1 1 -13 -24 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -24 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -24 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -23 1  o 84.020  22.156  9.3123    4.5578  11.849    5.4564  3.4557    8.2901  94.320  23.928  72.095  29.642  22.22526       38.09491 
1 1 1 -13 -23 2  o 139.352 20.074  24.896    6.5589  29.978    8.1419  15.501    11.070  151.904 22.913  106.774 36.122  45.13012       42.77648 
1 1 1 -13 -23 3  o 212.956 16.246  56.559    8.2896  55.819    9.2765  59.491    18.469  210.592 18.431  204.282 38.868  6.309677       43.01626 
1 1 1 -13 -23 4  o 229.250 19.094  66.189    10.472  66.189    10.472  0.0000    0.0000  229.250 19.094  ?       ?       0.000000       19.09370 
1 1 1 -13 -23 5  o 189.617 16.491  44.871    7.4744  48.683    8.5238  32.187    15.549  196.904 18.134  148.277 41.701  48.62656       45.47314 
1 1 1 -13 -23 6  o 154.254 16.936  29.837    6.2036  31.551    7.5489  26.272    10.887  157.423 20.337  137.971 33.108  19.45158       38.85575 
1 1 1 -13 -23 7  o 88.998  32.743  9.1784    9.2482  -2.0783   29.652  10.391    9.7337  110.668 50.406  92.945  33.685  17.72286       60.62539 
1 1 1 -13 -23 8  o 194.702 19.430  47.791    9.0113  54.202    12.781  41.453    12.707  203.891 26.598  175.563 31.120  28.32822       40.93754 
1 1 1 -13 -23 9  o 72.106  27.490  5.1333    6.6411  7.0589    7.6364  -0.8427   13.453  80.132  29.705  80.308  35.447  -0.1759720     46.24784 
1 1 1 -13 -23 10 o 240.666 28.776  76.104    16.389  76.104    16.389  0.0000    0.0000  240.666 28.776  ?       ?       0.000000       28.77607 
1 1 1 -13 -23 11 o 137.785 25.013  24.881    8.0140  27.059    9.8325  20.572    13.832  141.769 29.681  121.562 40.368  20.20712       50.10575 
1 1 1 -13 -23 12 o 236.836 18.583  70.324    10.541  63.746    11.993  92.661    22.099  223.480 22.535  259.716 36.229  -36.23581      42.66614 
1 1 1 -13 -23 13 o 127.505 40.979  23.202    14.309  0.0000    0.0000  23.202    14.309  ?       ?       127.505 40.979  0.000000       40.97938 
1 1 1 -13 -23 14 o 250.977 25.330  81.572    15.138  72.666    19.173  96.313    24.667  229.366 35.793  260.176 40.595  -30.80962      54.12113 
1 1 1 -13 -23 15 o 191.760 22.957  47.354    10.417  46.711    13.569  48.277    16.256  185.653 31.393  184.500 37.767  1.152725       49.11076 
1 1 1 -13 -23 16 o 117.527 29.010  18.833    8.1808  18.833    8.1808  0.0000    0.0000  117.527 29.010  ?       ?       0.000000       29.01019 
1 1 1 -13 -23 17 o 250.819 20.005  79.800    12.013  88.778    13.930  53.748    23.729  263.239 22.124  181.220 51.703  82.01947       56.23740 
1 1 1 -13 -23 18 o 171.431 26.176  39.001    10.491  51.950    13.508  19.323    16.652  196.106 29.439  117.484 43.804  78.62218       52.77785 
1 1 1 -13 -23 19 o 210.321 37.663  63.824    18.421  0.0000    0.0000  63.824    18.421  ?       ?       210.321 37.663  0.000000       37.66258 
1 1 1 -13 -23 20 o 95.329  41.279  5.6384    17.494  -3.8154   61.351  6.4750    18.252  129.281 62.748  97.651  42.224  31.62916       75.63174 
1 1 1 -13 -23 21 o 101.156 32.166  14.313    8.8343  20.182    9.9564  -7.4093   19.155  118.384 33.395  83.836  39.012  34.54763       51.35336 
1 1 1 -13 -23 22 o 66.364  28.062  2.0488    7.7417  0.4079    8.9492  6.9283    15.432  67.042  29.271  92.606  39.408  -25.56429      49.08925 
1 1 1 -13 -23 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -23 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -23 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -22 1  o 281.928 21.468  100.692   14.502  96.301    18.553  107.589   23.251  270.674 28.835  281.035 35.027  -10.36078      45.36862 
1 1 1 -13 -22 2  o 181.276 19.558  41.480    8.4239  40.685    10.142  43.248    15.128  177.464 24.309  176.215 36.752  1.249512       44.06406 
1 1 1 -13 -22 3  o 165.872 23.988  35.488    9.3276  35.488    9.3276  0.0000    0.0000  165.872 23.988  ?       ?       0.000000       23.98841 
1 1 1 -13 -22 4  o 141.542 20.084  25.453    6.6705  29.344    7.8215  15.072    12.774  151.436 22.040  108.762 38.690  42.67402       44.52671 
1 1 1 -13 -22 5  o 102.686 22.239  13.716    5.3533  15.293    6.0454  7.9854    11.522  108.114 23.807  91.252  35.820  16.86190       43.00940 
1 1 1 -13 -22 6  o 155.281 41.723  34.396    15.973  0.0000    0.0000  34.396    15.973  ?       ?       155.281 41.723  0.000000       41.72255 
1 1 1 -13 -22 7  o 170.605 21.334  36.908    8.5954  40.825    10.950  30.620    13.873  177.442 26.362  148.016 38.473  29.42607       46.63853 
1 1 1 -13 -22 8  o 76.710  27.145  6.7784    6.2809  5.3359    7.3182  10.813    12.239  74.965  28.789  98.880  37.407  -23.91423      47.20267 
1 1 1 -13 -22 9  o 245.221 30.863  78.975    17.868  78.975    17.868  0.0000    0.0000  245.221 30.863  ?       ?       0.000000       30.86273 
1 1 1 -13 -22 10 o 148.998 23.538  28.560    8.1862  35.124    10.518  18.475    13.037  163.861 27.565  117.520 39.196  46.34081       47.91857 
1 1 1 -13 -22 11 o 190.274 23.545  46.238    10.585  46.274    12.864  46.163    18.627  187.623 29.361  179.331 43.480  8.291595       52.46525 
1 1 1 -13 -22 12 o 129.861 39.916  23.504    13.724  0.0000    0.0000  23.504    13.724  ?       ?       129.861 39.916  0.000000       39.91567 
1 1 1 -13 -22 13 o 192.425 18.125  46.294    8.3211  46.899    9.2278  43.660    19.250  192.936 20.105  172.557 45.549  20.37915       49.78918 
1 1 1 -13 -22 14 o 85.305  29.520  8.8607    7.4024  11.193    8.7300  2.8928    13.964  94.195  32.076  87.494  37.367  6.701538       49.24562 
1 1 1 -13 -22 15 o 109.532 33.877  16.210    9.8674  16.210    9.8674  0.0000    0.0000  109.532 33.877  ?       ?       0.000000       33.87731 
1 1 1 -13 -22 16 o 148.744 20.394  28.190    7.1310  31.410    8.5102  20.599    13.066  155.961 23.316  121.567 39.166  34.39341       45.58138 
1 1 1 -13 -22 17 o 54.272  24.407  -2.4996   6.6931  -5.3023   7.3042  12.180    16.716  52.399  24.282  106.900 42.764  -54.50132      49.17700 
1 1 1 -13 -22 18 o 90.136  31.342  10.229    8.3491  11.056    9.4322  7.2361    17.945  93.837  33.259  100.683 42.656  -6.845657      54.08924 
1 1 1 -13 -22 19 o 81.705  36.336  -0.9464   14.399  -29.8418  52.992  1.3572    14.962  119.286 57.993  86.128  37.720  33.15811       69.18146 
1 1 1 -13 -22 20 o 191.895 19.748  46.907    9.0184  56.704    10.629  21.719    17.042  210.333 21.221  122.382 44.539  87.95037       49.33637 
1 1 1 -13 -22 21 o 68.724  28.570  2.7804    7.8177  8.3750    9.0092  -14.2739  15.730  85.100  32.117  70.436  33.551  14.66335       46.44520 
1 1 1 -13 -22 22 o 71.946  30.348  2.7035    9.0186  2.7035    9.0186  0.0000    0.0000  71.946  30.348  ?       ?       0.000000       30.34823 
1 1 1 -13 -22 23 o 60.985  26.404  0.4159    7.1556  0.3379    7.7758  0.8473    18.283  63.071  27.414  90.060  40.433  -26.98881      48.85069 
1 1 1 -13 -22 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -22 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -22 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -21 1  o 129.055 34.864  22.840    11.117  -1.5405   28.381  27.258    12.083  111.266 50.129  140.673 35.563  -29.40723      61.46279 
1 1 1 -13 -21 2  o 104.245 23.480  14.173    5.7669  14.173    5.7669  0.0000    0.0000  104.245 23.480  ?       ?       0.000000       23.48017 
1 1 1 -13 -21 3  o 221.891 19.562  61.552    10.372  71.501    12.895  43.322    17.456  237.895 22.729  175.377 41.819  62.51752       47.59677 
1 1 1 -13 -21 4  o 91.136  21.816  10.766    4.7361  13.864    5.2745  -2.1308   10.761  103.611 21.779  71.222  31.557  32.38836       38.34261 
1 1 1 -13 -21 5  f 76.690  32.253  2.2133    10.138  0.0000    0.0000  2.2133    10.138  ?       ?       76.690  32.253  0.000000       32.25271 
1 1 1 -13 -21 6  o 94.649  22.603  11.622    5.0937  14.119    5.7476  2.4847    10.995  104.266 23.408  79.824  33.581  24.44244       40.93434 
1 1 1 -13 -21 7  o 137.981 18.715  23.925    6.0738  20.882    7.7134  28.890    9.8537  126.522 26.118  148.490 28.523  -21.96755      38.67464 
1 1 1 -13 -21 8  f 156.653 27.801  31.955    10.129  31.955    10.129  0.0000    0.0000  156.653 27.801  ?       ?       0.000000       27.80075 
1 1 1 -13 -21 9  o 396.532 27.191  200.116   25.873  177.976   35.989  223.797   37.222  361.351 42.038  409.633 38.073  -48.28174      56.71634 
1 1 1 -13 -21 10 o 89.366  28.601  10.084    6.9757  5.1964    8.2266  22.590    13.160  77.516  30.315  128.845 38.985  -51.32910      49.38424 
1 1 1 -13 -21 11 o 228.291 37.112  70.138    19.752  0.0000    0.0000  70.138    19.752  ?       ?       228.291 37.112  0.000000       37.11164 
1 1 1 -13 -21 12 o 310.128 17.231  118.876   12.851  129.031   17.103  105.710   19.474  320.703 22.227  286.636 28.520  34.06680       36.15834 
1 1 1 -13 -21 13 f 141.708 25.791  26.084    8.4987  31.248    10.388  15.630    14.780  154.150 28.976  113.260 41.439  40.88910       50.56434 
1 1 1 -13 -21 14 o 65.251  28.370  -0.4877   8.3325  -0.4877   8.3325  0.0000    0.0000  65.251  28.370  ?       ?       0.000000       28.37021 
1 1 1 -13 -21 15 o 275.078 32.329  99.744    21.061  105.723   22.739  63.673    55.854  281.999 34.091  187.955 77.073  94.04364       84.27601 
1 1 1 -13 -21 16 f 234.227 18.383  68.427    10.312  78.313    12.277  44.750    19.000  249.695 20.548  175.606 44.706  74.08879       49.20193 
1 1 1 -13 -21 17 o 190.011 23.738  46.277    10.652  53.043    14.278  37.783    15.998  200.056 30.528  162.766 40.795  37.28922       50.95289 
1 1 1 -13 -21 18 o 208.122 45.073  63.427    21.991  0.0000    0.0000  63.427    21.991  ?       ?       208.122 45.073  0.000000       45.07325 
1 1 1 -13 -21 19 o 88.386  28.761  10.065    7.0350  11.698    7.7327  2.2212    16.947  94.370  30.104  92.592  40.355  1.778854       50.34678 
1 1 1 -13 -21 20 o 132.142 25.894  23.179    7.9653  16.831    8.7889  52.369    18.846  110.730 31.424  188.747 42.396  -78.01637      52.77247 
1 1 1 -13 -21 21 o 138.392 31.953  26.598    10.460  26.598    10.460  0.0000    0.0000  138.392 31.953  ?       ?       0.000000       31.95312 
1 1 1 -13 -21 22 o 90.184  29.509  10.783    7.4006  8.8785    8.4875  16.825    15.115  85.750  31.397  111.367 41.691  -25.61771      52.19143 
1 1 1 -13 -21 23 o 96.524  25.235  12.625    5.9456  10.890    6.4385  22.668    15.493  89.783  27.291  122.603 42.691  -32.82056      50.66820 
1 1 1 -13 -21 24 o 94.466  39.623  8.1117    15.236  0.0000    0.0000  8.1117    15.236  ?       ?       94.466  39.623  0.000000       39.62257 
1 1 1 -13 -21 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -21 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -21 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -20 1  o 435.146 31.699  245.223   33.073  245.223   33.073  0.0000    0.0000  435.146 31.699  ?       ?       0.000000       31.69911 
1 1 1 -13 -20 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -20 3  o 269.763 16.946  89.776    10.981  91.162    16.481  88.670    14.725  268.137 25.777  265.625 23.194  2.511444       34.67537 
1 1 1 -13 -20 4  o 371.395 25.026  173.639   22.308  0.0000    0.0000  173.639   22.308  ?       ?       371.395 25.026  0.000000       25.02625 
1 1 1 -13 -20 5  o 308.753 19.592  118.184   14.529  121.241   22.430  115.975   19.070  307.032 30.670  302.656 26.362  4.375824       40.44218 
1 1 1 -13 -20 6  o 244.895 20.733  74.735    12.143  80.472    15.798  66.451    18.985  251.824 26.375  223.758 36.393  28.06584       44.94538 
1 1 1 -13 -20 7  o 220.729 28.220  62.407    14.695  62.407    14.695  0.0000    0.0000  220.729 28.220  ?       ?       0.000000       28.22001 
1 1 1 -13 -20 8  o 201.114 17.483  50.050    8.4042  48.977    11.555  51.256    12.246  196.497 24.916  200.714 25.873  -4.216431      35.92024 
1 1 1 -13 -20 9  o 162.787 17.768  32.943    6.8698  39.064    7.8404  12.711    14.254  177.190 18.605  107.758 40.456  69.43258       44.52928 
1 1 1 -13 -20 10 o 251.735 34.908  83.196    20.645  0.0000    0.0000  83.196    20.645  ?       ?       251.735 34.908  0.000000       34.90777 
1 1 1 -13 -20 11 o 163.744 32.729  35.473    12.486  72.677    45.230  32.404    12.990  209.526 72.943  155.325 35.429  54.20120       81.09193 
1 1 1 -13 -20 12 o 90.104  28.201  10.282    6.8157  15.415    8.7251  2.2475    10.917  108.353 31.487  79.483  33.451  28.87006       45.93927 
1 1 1 -13 -20 13 o 94.119  29.108  11.338    7.2848  10.635    8.6513  13.051    13.505  93.498  31.929  106.883 39.525  -13.38480      50.80997 
1 1 1 -13 -20 14 o 364.925 37.002  176.542   32.149  176.542   32.149  0.0000    0.0000  364.925 37.002  ?       ?       0.000000       37.00165 
1 1 1 -13 -20 15 o 179.933 19.879  40.584    8.4915  37.986    9.5272  50.625    18.727  172.773 23.445  190.727 41.824  -17.95419      47.94738 
1 1 1 -13 -20 16 o 378.422 22.992  179.993   20.907  193.533   25.638  153.122   36.119  389.210 27.461  329.591 46.698  59.61884       54.17407 
1 1 1 -13 -20 17 o 100.947 39.710  10.014    14.187  0.0000    0.0000  10.014    14.187  ?       ?       100.947 39.710  0.000000       39.70979 
1 1 1 -13 -20 18 o 165.622 23.681  35.191    9.1995  30.411    11.421  44.021    15.523  150.072 32.468  178.758 37.183  -28.68553      49.36343 
1 1 1 -13 -20 19 o 92.281  25.216  11.199    5.7765  10.033    6.1309  20.417    17.242  87.883  26.613  123.737 44.833  -35.85487      52.13736 
1 1 1 -13 -20 20 o 207.434 29.739  57.010    14.468  57.010    14.468  0.0000    0.0000  207.434 29.739  ?       ?       0.000000       29.73925 
1 1 1 -13 -20 21 o 166.224 24.429  35.939    9.5112  38.051    10.914  29.269    19.392  169.517 27.618  139.722 47.801  29.79546       55.20581 
1 1 1 -13 -20 22 o 213.110 18.868  57.339    9.6074  59.056    10.714  50.293    21.703  215.261 20.879  178.462 48.922  36.79887       53.19105 
1 1 1 -13 -20 23 o 218.375 46.387  73.675    23.700  0.0000    0.0000  73.675    23.700  ?       ?       218.375 46.387  0.000000       46.38717 
1 1 1 -13 -20 24 o 200.708 22.440  52.332    10.687  58.082    13.893  43.996    16.728  207.294 28.515  170.274 41.153  37.01968       50.06667 
1 1 1 -13 -20 25 o 58.343  23.866  2.1963    5.3393  3.2560    5.6869  -5.6854   15.509  62.632  24.980  77.247  35.651  -14.61562      43.53173 
1 1 1 -13 -20 26 o 176.144 84.037  176.498   99.509  176.498   99.509  0.0000    0.0000  176.144 84.037  ?       ?       0.000000       84.03726 
1 1 1 -13 -20 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -20 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -19 1  f 277.669 19.206  95.502    12.795  103.201   17.275  86.145    19.045  286.101 25.270  258.352 31.163  27.74893       40.12137 
1 1 1 -13 -19 2  o 309.347 22.751  119.442   16.872  129.383   22.616  106.964   25.337  318.408 29.765  284.635 37.806  33.77325       48.11687 
1 1 1 -13 -19 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -19 4  o 186.333 19.207  43.134    8.5166  40.276    10.550  48.481    14.431  178.169 25.231  193.167 32.068  -14.99759      40.80404 
1 1 1 -13 -19 5  o 168.673 14.691  34.969    5.9226  32.599    6.5531  45.542    13.839  162.316 16.973  187.351 31.728  -25.03499      35.98266 
1 1 1 -13 -19 6  o 84.955  19.703  9.2240    3.9626  9.2240    3.9626  0.0000    0.0000  84.955  19.703  ?       ?       0.000000       19.70329 
1 1 1 -13 -19 7  o 431.480 21.483  230.300   22.309  233.830   26.768  222.272   40.365  432.520 25.752  410.917 41.246  21.60306       48.62460 
1 1 1 -13 -19 8  o 226.116 16.138  62.801    8.7516  59.516    10.012  73.444    18.020  219.332 19.097  239.000 32.037  -19.66832      37.29684 
1 1 1 -13 -19 9  o 69.173  29.905  -0.4379   9.1521  0.0000    0.0000  -0.4379   9.1521  ?       ?       69.173  29.905  0.000000       29.90492 
1 1 1 -13 -19 10 o 397.138 28.447  198.871   27.094  196.309   37.240  201.753   39.494  386.305 40.533  390.000 42.639  -3.695679      58.83047 
1 1 1 -13 -19 11 o 310.583 19.848  119.213   14.805  108.359   22.974  126.921   19.361  289.944 33.432  318.189 25.415  -28.24515      41.99540 
1 1 1 -13 -19 12 o 178.301 21.870  39.872    9.2174  40.599    11.695  38.680    14.976  177.841 28.176  169.979 37.503  7.862076       46.90759 
1 1 1 -13 -19 13 o 230.333 29.335  67.942    15.943  67.942    15.943  0.0000    0.0000  230.333 29.335  ?       ?       0.000000       29.33461 
1 1 1 -13 -19 14 o 91.452  24.131  10.803    5.4042  12.542    5.9591  2.7488    12.824  98.336  25.038  86.082  36.243  12.25431       44.05087 
1 1 1 -13 -19 15 o 289.166 19.115  103.575   13.270  97.868    15.357  120.392   26.362  279.480 22.963  301.967 36.929  -22.48657      43.48592 
1 1 1 -13 -19 16 o 257.090 41.345  89.950    24.792  0.0000    0.0000  89.950    24.792  ?       ?       257.090 41.345  0.000000       41.34492 
1 1 1 -13 -19 17 o 277.592 24.309  97.379    16.127  92.537    21.028  104.295   25.131  265.321 33.579  278.554 38.390  -13.23343      51.00344 
1 1 1 -13 -19 18 f 159.284 17.723  31.673    6.7001  33.138    7.5697  26.370    14.398  162.353 19.716  137.863 40.556  24.49017       45.09443 
1 1 1 -13 -19 19 o 284.630 34.575  107.845   23.272  107.845   23.272  0.0000    0.0000  284.630 34.575  ?       ?       0.000000       34.57484 
1 1 1 -13 -19 20 o 300.911 31.033  118.921   22.221  115.148   22.985  172.915   86.950  294.644 32.871  250.971 98.434  43.67314       103.7772 
1 1 1 -13 -19 21 o 301.370 20.789  114.362   15.033  103.608   17.502  144.615   29.356  283.622 25.844  324.126 38.250  -40.50366      46.16283 
1 1 1 -13 -19 22 o 247.767 42.394  88.341    24.448  0.0000    0.0000  88.341    24.448  ?       ?       247.767 42.394  0.000000       42.39365 
1 1 1 -13 -19 23 o 150.255 25.539  29.801    8.9332  22.565    10.290  51.933    17.997  127.028 33.193  188.768 40.691  -61.73975      52.51237 
1 1 1 -13 -19 24 o 104.693 24.970  14.723    6.2223  11.452    6.6743  36.446    17.201  92.257  27.731  153.657 44.078  -61.40008      52.07598 
1 1 1 -13 -19 25 o 66.266  25.037  4.5916    5.4785  6.5619    5.8158  -10.9305  16.324  73.683  26.116  74.605  35.131  -0.9222183     43.77441 
1 1 1 -13 -19 26 o 184.622 29.740  47.027    12.806  47.027    12.806  0.0000    0.0000  184.622 29.740  ?       ?       0.000000       29.74007 
1 1 1 -13 -19 27 o 126.479 62.315  0.0000    67.634  0.0000    67.634  0.0000    0.0000  126.479 62.315  ?       ?       0.000000       62.31519 
1 1 1 -13 -19 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -19 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -18 1  o 232.068 19.597  66.655    10.877  72.892    14.142  57.623    17.019  241.089 24.644  210.153 34.758  30.93561       42.60820 
1 1 1 -13 -18 2  o 282.952 33.329  102.709   22.331  0.0000    0.0000  102.709   22.331  ?       ?       282.952 33.329  0.000000       33.32888 
1 1 1 -13 -18 3  o 373.637 21.117  172.327   18.971  166.766   32.251  175.270   23.458  359.021 37.774  374.665 26.097  -15.64355      45.91222 
1 1 1 -13 -18 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -18 5  o 483.984 43.282  306.455   50.039  306.455   50.039  0.0000    0.0000  483.984 43.282  ?       ?       0.000000       43.28158 
1 1 1 -13 -18 6  o 91.240  21.791  10.644    4.7338  12.501    5.3315  3.7238    10.290  98.814  22.811  81.399  33.195  17.41487       40.27668 
1 1 1 -13 -18 7  o 467.399 22.866  269.870   25.724  321.321   41.383  237.468   32.840  503.151 34.272  433.892 31.566  69.25864       46.59383 
1 1 1 -13 -18 8  o 71.811  31.138  -0.8115   9.9818  0.0000    0.0000  -0.8115   9.9818  ?       ?       71.811  31.138  0.000000       31.13782 
1 1 1 -13 -18 9  o 432.657 25.150  232.501   26.157  236.772   60.058  231.501   29.057  408.692 62.882  430.216 28.130  -21.52332      68.88688 
1 1 1 -13 -18 10 o 71.517  24.644  5.8014    5.1570  2.4327    5.8875  16.907    10.690  62.989  25.317  114.905 35.211  -51.91565      43.36750 
1 1 1 -13 -18 11 o 289.122 15.829  102.275   11.007  107.096   14.978  96.616    16.228  294.333 21.221  278.425 24.389  15.90799       32.32839 
1 1 1 -13 -18 12 o 120.619 21.912  18.455    6.1458  18.455    6.1458  0.0000    0.0000  120.619 21.912  ?       ?       0.000000       21.91150 
1 1 1 -13 -18 13 o 346.245 20.149  147.888   16.770  132.992   19.740  186.519   31.790  326.278 25.257  381.199 34.931  -54.92126      43.10526 
1 1 1 -13 -18 14 o 168.226 20.863  35.377    8.2919  39.855    10.560  28.175    13.391  177.338 25.388  145.157 37.833  32.18095       45.56250 
1 1 1 -13 -18 15 o 109.765 41.395  12.820    14.960  0.0000    0.0000  12.820    14.960  ?       ?       109.765 41.395  0.000000       41.39468 
1 1 1 -13 -18 16 o 202.131 17.824  50.553    8.6090  47.863    9.6923  60.609    18.740  195.765 20.827  213.330 37.768  -17.56506      43.12969 
1 1 1 -13 -18 17 o 209.300 17.797  54.245    8.9076  48.002    10.022  77.730    19.438  195.626 21.578  243.656 33.966  -48.02979      40.24023 
1 1 1 -13 -18 18 o 413.246 38.716  227.491   38.176  227.491   38.176  0.0000    0.0000  413.246 38.716  ?       ?       0.000000       38.71630 
1 1 1 -13 -18 19 o 255.364 20.364  81.451    12.451  71.090    17.808  91.360    17.415  232.482 32.624  267.046 27.400  -34.56343      42.60379 
1 1 1 -13 -18 20 o 87.547  24.407  9.9577    5.3514  10.515    5.8524  7.1124    13.219  89.911  25.685  93.664  37.833  -3.752403      45.72771 
1 1 1 -13 -18 21 o 440.047 21.349  242.900   22.613  230.508   32.290  254.828   31.679  418.798 32.183  442.980 29.795  -24.18192      43.85745 
1 1 1 -13 -18 22 o 136.303 39.261  26.324    13.620  53.835    64.047  25.021    13.939  174.457 77.158  132.871 40.105  41.58580       86.95900 
1 1 1 -13 -18 23 o 287.514 17.536  103.141   12.114  99.234    15.351  109.589   19.722  278.760 23.016  288.811 28.662  -10.05035      36.75917 
1 1 1 -13 -18 24 o 235.387 17.075  69.334    9.6374  73.193    11.718  61.267    16.942  240.098 20.409  210.273 34.575  29.82475       40.14894 
1 1 1 -13 -18 25 o 53.612  23.877  -1.5689   6.2401  -1.5689   6.2401  0.0000    0.0000  53.612  23.877  ?       ?       0.000000       23.87656 
1 1 1 -13 -18 26 f 102.291 20.609  13.761    4.9135  15.264    5.7915  9.9016    9.2815  106.886 23.117  89.075  32.797  17.81104       40.12513 
1 1 1 -13 -18 27 o 112.185 26.638  17.336    7.1065  11.547    8.3329  32.778    13.609  92.216  31.339  147.270 38.017  -55.05382      49.26904 
1 1 1 -13 -18 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -18 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -17 1  o 237.867 21.800  70.129    12.380  0.0000    0.0000  70.129    12.380  ?       ?       237.867 21.800  0.000000       21.79953 
1 1 1 -13 -17 2  f 406.774 19.637  203.098   19.228  213.232   31.098  196.827   24.464  411.550 31.539  398.140 25.587  13.40970       40.61273 
1 1 1 -13 -17 3  o 437.187 18.488  233.998   19.469  235.668   31.370  232.952   24.830  433.775 30.142  434.230 23.776  -0.4547424     38.39066 
1 1 1 -13 -17 4  o 455.775 39.000  265.875   42.501  265.875   42.501  0.0000    0.0000  455.775 39.000  ?       ?       0.000000       38.99952 
1 1 1 -13 -17 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -17 6  o 547.805 26.085  371.466   34.399  360.545   51.438  380.302   46.266  530.552 40.463  548.843 35.101  -18.29132      53.56621 
1 1 1 -13 -17 7  o 289.263 32.060  105.668   22.014  0.0000    0.0000  105.668   22.014  ?       ?       289.263 32.060  0.000000       32.06002 
1 1 1 -13 -17 8  o 454.981 27.188  257.044   29.728  214.671   63.124  269.120   33.699  387.002 70.144  464.065 30.243  -77.06305      76.38644 
1 1 1 -13 -17 9  o 172.813 19.812  36.997    8.1166  49.447    10.292  16.512    13.202  199.653 21.700  116.783 39.447  82.86996       45.02204 
1 1 1 -13 -17 10 o 200.379 17.409  49.345    8.3384  47.971    12.208  50.546    11.417  195.265 26.585  201.260 23.967  -5.994751      35.79362 
1 1 1 -13 -17 11 o 509.651 50.211  344.778   60.979  344.778   60.979  0.0000    0.0000  509.651 50.211  ?       ?       0.000000       50.21138 
1 1 1 -13 -17 12 o 376.476 26.909  176.605   24.297  190.939   33.393  160.479   35.418  386.790 36.180  350.644 42.720  36.14658       55.98140 
1 1 1 -13 -17 13 o 528.820 26.748  347.952   34.039  309.474   53.771  373.681   43.970  484.284 46.564  543.392 33.682  -59.10736      57.46922 
1 1 1 -13 -17 14 o 206.648 28.840  54.245    13.997  0.0000    0.0000  54.245    13.997  ?       ?       206.648 28.840  0.000000       28.84047 
1 1 1 -13 -17 15 f 307.510 19.080  116.421   14.096  114.163   16.919  121.543   25.487  303.058 23.303  307.413 34.961  -4.354401      42.01530 
1 1 1 -13 -17 16 o 321.999 19.736  127.942   15.269  123.871   18.183  137.677   28.118  315.149 24.081  325.933 36.352  -10.78418      43.60431 
1 1 1 -13 -17 17 o 262.149 23.227  85.886    14.548  74.051    18.545  104.825   23.459  239.152 32.997  284.096 34.939  -44.94417      48.05757 
1 1 1 -13 -17 18 o 224.682 28.928  64.721    15.328  64.721    15.328  0.0000    0.0000  224.682 28.928  ?       ?       0.000000       28.92783 
1 1 1 -13 -17 19 o 229.617 17.417  65.203    9.5831  64.319    11.003  67.981    19.503  227.087 20.283  225.569 37.102  1.518585       42.28392 
1 1 1 -13 -17 20 o 362.570 22.616  164.810   19.698  157.514   23.869  180.387   34.878  350.684 28.437  365.399 40.201  -14.71448      49.24215 
1 1 1 -13 -17 21 o 349.910 42.243  168.759   34.964  0.0000    0.0000  168.759   34.964  ?       ?       349.910 42.243  0.000000       42.24295 
1 1 1 -13 -17 22 o 68.748  24.044  5.4375    4.9176  5.8071    5.2648  2.9092    13.770  70.968  24.874  87.363  37.203  -16.39512      44.75206 
1 1 1 -13 -17 23 o 184.725 19.503  43.019    8.5668  42.652    8.6251  69.876    73.785  183.833 19.743  183.485 81.884  0.3482208      84.23075 
1 1 1 -13 -17 24 o 121.464 28.766  19.960    8.3046  19.960    8.3046  0.0000    0.0000  121.464 28.766  ?       ?       0.000000       28.76615 
1 1 1 -13 -17 25 o 133.307 18.304  22.619    5.7356  26.633    6.5787  9.8994    11.710  144.419 19.355  93.929  36.326  50.48956       41.16063 
1 1 1 -13 -17 26 o 191.828 17.879  46.555    8.1848  44.585    9.2260  53.835    17.736  186.165 20.887  190.854 39.784  -4.688873      44.93351 
1 1 1 -13 -17 27 o 110.144 41.497  17.064    15.026  0.0000    0.0000  17.064    15.026  ?       ?       110.144 41.497  0.000000       41.49699 
1 1 1 -13 -17 28 o 115.482 20.496  17.535    5.5051  18.308    6.0677  13.936    13.091  117.258 22.247  101.456 38.617  15.80225       44.56723 
1 1 1 -13 -17 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -17 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -16 1  o 341.607 15.866  142.336   13.049  139.045   17.626  146.327   19.411  336.076 21.843  344.280 23.495  -8.204437      32.07981 
1 1 1 -13 -16 2  o 117.420 17.033  17.134    4.6876  20.972    6.0505  11.373    7.4140  129.542 19.989  95.583  29.330  33.95868       35.49392 
1 1 1 -13 -16 3  o 134.493 21.927  22.699    6.8746  22.699    6.8746  0.0000    0.0000  134.493 21.927  ?       ?       0.000000       21.92690 
1 1 1 -13 -16 4  f 281.705 27.202  98.718    18.270  94.341    19.927  121.803   45.763  274.254 30.618  294.773 65.956  -20.51965      72.71613 
1 1 1 -13 -16 5  o 442.408 18.996  239.136   20.242  241.529   27.684  236.387   29.672  442.303 26.041  436.678 28.298  5.624817       38.45613 
1 1 1 -13 -16 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -16 7  o 294.737 21.754  106.818   15.371  0.0000    0.0000  106.818   15.371  ?       ?       294.737 21.754  0.000000       21.75429 
1 1 1 -13 -16 8  o 68.211  21.555  5.6127    3.9724  4.0209    4.5130  11.089    8.3706  63.079  22.926  96.038  31.381  -32.95872      38.86291 
1 1 1 -13 -16 9  o 62.559  20.366  4.6187    3.5274  5.5975    4.3786  2.8093    5.9536  69.026  22.704  64.576  25.623  4.450554       34.23493 
1 1 1 -13 -16 10 o 668.003 41.910  568.791   67.249  568.791   67.249  0.0000    0.0000  668.003 41.910  ?       ?       0.000000       41.91048 
1 1 1 -13 -16 11 o 226.365 15.085  62.562    8.1967  69.051    9.8008  47.460    14.951  237.475 17.212  192.492 33.382  44.98332       37.55828 
1 1 1 -13 -16 12 f 250.793 14.624  76.708    8.8159  76.774    11.736  76.622    13.356  249.890 19.609  248.941 22.464  0.9498901      29.81913 
1 1 1 -13 -16 13 o 374.069 27.832  174.288   24.955  0.0000    0.0000  174.288   24.955  ?       ?       374.069 27.832  0.000000       27.83244 
1 1 1 -13 -16 14 o 176.876 21.633  38.951    9.0456  27.736    11.075  61.422    15.676  146.154 32.254  220.046 30.314  -73.89165      44.26290 
1 1 1 -13 -16 15 o 219.855 21.751  59.972    11.394  58.199    14.626  62.710    18.172  214.327 29.011  220.237 35.375  -5.910095      45.74958 
1 1 1 -13 -16 16 f 368.609 28.837  170.668   25.458  147.136   33.853  201.301   38.623  334.325 42.932  392.782 41.350  -58.45700      59.60653 
1 1 1 -13 -16 17 o 183.510 19.197  41.761    8.3791  41.761    8.3791  0.0000    0.0000  183.510 19.197  ?       ?       0.000000       19.19662 
1 1 1 -13 -16 18 o 389.933 22.473  188.766   21.066  169.801   25.898  225.853   36.215  366.076 29.555  417.708 36.271  -51.63239      46.78760 
1 1 1 -13 -16 19 o 296.159 24.780  110.184   17.555  100.247   23.315  123.194   26.678  276.698 35.735  306.401 36.800  -29.70230      51.29542 
1 1 1 -13 -16 20 o 353.664 38.247  166.057   32.138  0.0000    0.0000  166.057   32.138  ?       ?       353.664 38.247  0.000000       38.24720 
1 1 1 -13 -16 21 o 359.081 20.986  160.850   18.114  144.760   21.966  195.041   32.021  336.877 27.241  385.051 34.821  -48.17447      44.21052 
1 1 1 -13 -16 22 o 290.770 24.001  107.098   16.698  107.349   22.626  106.797   24.747  284.957 33.529  281.385 37.351  3.571625       50.19229 
1 1 1 -13 -16 23 o 117.008 29.172  18.341    8.2117  18.341    8.2117  0.0000    0.0000  117.008 29.172  ?       ?       0.000000       29.17204 
1 1 1 -13 -16 24 o 279.915 17.544  97.633    11.796  134.231   14.369  22.003    20.656  327.983 18.219  127.941 48.553  200.0417       51.85841 
1 1 1 -13 -16 25 o 258.848 19.219  84.388    11.925  76.305    18.230  90.433    15.765  237.102 32.718  264.305 25.004  -27.20262      41.17826 
1 1 1 -13 -16 26 o 262.522 27.681  91.399    17.280  0.0000    0.0000  91.399    17.280  ?       ?       262.522 27.681  0.000000       27.68144 
1 1 1 -13 -16 27 o 125.706 19.099  20.377    5.6140  19.955    6.3892  21.808    11.759  122.999 22.339  121.824 36.851  1.174927       43.09297 
1 1 1 -13 -16 28 o 247.261 23.309  80.147    13.750  82.897    17.982  76.276    21.336  244.210 31.213  224.184 40.929  20.02582       51.47242 
1 1 1 -13 -16 29 o 65.160  25.315  4.2277    5.7065  5.5037    6.2954  -1.6520   13.513  70.558  26.797  75.994  34.381  -5.435242      43.59055 
1 1 1 -13 -16 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -15 1  o 405.200 19.461  200.673   18.982  199.077   25.485  202.661   28.447  401.498 26.439  404.060 29.362  -2.561737      39.51196 
1 1 1 -13 -15 2  o 439.621 24.433  237.585   25.830  214.979   37.481  258.034   35.647  412.821 38.034  455.041 32.666  -42.21964      50.13614 
1 1 1 -13 -15 3  o 215.301 25.909  57.662    13.197  57.662    13.197  0.0000    0.0000  215.301 25.909  ?       ?       0.000000       25.90924 
1 1 1 -13 -15 4  o 269.426 15.754  88.446    10.203  93.825    12.400  77.171    17.953  277.021 18.649  248.310 30.593  28.71118       35.82914 
1 1 1 -13 -15 5  o 78.694  16.299  7.7981    2.9946  7.7625    3.6013  7.8779    5.3912  78.309  19.199  80.424  25.068  -2.115723      31.57544 
1 1 1 -13 -15 6  o 647.198 38.091  524.533   59.253  0.0000    0.0000  524.533   59.253  ?       ?       647.198 38.091  0.000000       38.09075 
1 1 1 -13 -15 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -15 8  o 512.402 20.694  320.691   25.547  351.877   44.914  305.776   31.061  531.008 35.234  498.674 25.889  32.33383       43.72262 
1 1 1 -13 -15 9  o 154.331 22.726  29.711    8.2143  29.711    8.2143  0.0000    0.0000  154.331 22.726  ?       ?       0.000000       22.72599 
1 1 1 -13 -15 10 o 416.510 22.415  212.657   22.457  201.622   34.452  220.810   29.612  400.732 35.994  422.216 29.231  -21.48477      46.36794 
1 1 1 -13 -15 11 o 649.571 24.180  517.878   37.853  514.596   63.210  519.713   47.265  637.566 41.288  647.686 30.311  -10.12030      51.21938 
1 1 1 -13 -15 12 o 148.866 24.980  27.914    8.6601  0.0000    0.0000  27.914    8.6601  ?       ?       148.866 24.980  0.000000       24.98002 
1 1 1 -13 -15 13 o 223.034 15.387  60.749    8.2347  60.005    9.6578  62.731    15.761  221.138 18.252  223.174 30.012  -2.035889      35.12621 
1 1 1 -13 -15 14 o 375.359 21.264  173.055   19.191  163.150   23.662  192.095   32.805  362.422 27.242  389.876 35.232  -27.45349      44.53616 
1 1 1 -13 -15 15 o 213.220 16.043  55.671    8.1977  59.916    9.3989  42.176    16.758  220.897 17.774  178.894 39.826  42.00259       43.61260 
1 1 1 -13 -15 16 o 340.516 110.978 219.965   104.723 219.965   104.723 0.0000    0.0000  340.516 110.978 ?       ?       0.000000       110.9777 
1 1 1 -13 -15 17 o 191.480 21.305  45.600    9.6821  43.433    12.010  49.622    16.363  184.952 27.753  194.960 36.094  -10.00790      45.53010 
1 1 1 -13 -15 18 o 341.286 24.731  145.145   20.239  131.227   27.899  160.607   29.406  318.358 36.986  353.803 34.879  -35.44489      50.83818 
1 1 1 -13 -15 19 o 457.759 40.098  274.757   43.867  0.0000    0.0000  274.757   43.867  ?       ?       457.759 40.098  0.000000       40.09801 
1 1 1 -13 -15 20 o 314.639 24.926  124.354   18.780  123.483   26.076  125.292   27.069  307.348 35.812  308.808 37.047  -1.460541      51.52694 
1 1 1 -13 -15 21 o 541.783 34.233  381.737   44.548  371.714   63.924  391.200   62.115  510.707 52.597  528.946 49.206  -18.23883      72.02525 
1 1 1 -13 -15 22 o 147.365 19.457  27.335    6.7534  27.335    6.7534  0.0000    0.0000  147.365 19.457  ?       ?       0.000000       19.45713 
1 1 1 -13 -15 23 o 176.484 15.147  38.531    6.3913  59.525    8.7543  14.571    9.3525  219.118 16.674  105.170 33.052  113.9478       37.01984 
1 1 1 -13 -15 24 o 300.655 19.493  113.132   14.072  96.200    22.759  123.612   17.906  265.826 36.420  311.537 23.991  -45.71115      43.61185 
1 1 1 -13 -15 25 o 168.099 30.674  38.083    11.990  0.0000    0.0000  38.083    11.990  ?       ?       168.099 30.674  0.000000       30.67393 
1 1 1 -13 -15 26 o 292.521 18.789  107.711   13.199  122.815   15.822  73.141    23.936  310.707 21.220  218.796 46.735  91.91141       51.32633 
1 1 1 -13 -15 27 o 330.164 25.992  143.397   20.551  145.290   28.595  141.375   29.555  318.253 37.964  310.893 40.326  7.359467       55.38493 
1 1 1 -13 -15 28 o 140.389 20.253  25.572    6.6660  25.657    8.1260  25.397    11.656  138.076 25.309  131.241 35.802  6.834610       43.84494 
1 1 1 -13 -15 29 o 89.852  29.207  11.064    7.2559  11.567    7.3479  -8.6156   46.000  91.549  29.360  113.409 54.875  -21.85945      62.23542 
1 1 1 -13 -15 30 o 134.655 27.527  25.368    8.6465  20.377    10.711  34.705    14.650  115.900 35.193  147.267 40.123  -31.36709      53.37024 
1 1 1 -13 -15 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -14 1  o 214.548 13.425  56.004    6.9191  61.442    8.3327  43.930    12.417  224.486 15.470  187.093 28.379  37.39235       32.32144 
1 1 1 -13 -14 2  o 352.538 32.112  154.535   27.031  154.535   27.031  0.0000    0.0000  352.538 32.112  ?       ?       0.000000       32.11228 
1 1 1 -13 -14 3  f 339.343 23.069  141.182   18.787  130.460   26.643  151.785   26.495  322.975 34.713  349.578 31.740  -26.60324      47.03634 
1 1 1 -13 -14 4  o 700.147 32.092  605.487   54.102  578.097   69.677  647.074   85.857  678.154 42.776  712.343 50.246  -34.18939      65.98797 
1 1 1 -13 -14 5  o 297.940 24.789  109.218   17.669  0.0000    0.0000  109.218   17.669  ?       ?       297.940 24.789  0.000000       24.78912 
1 1 1 -13 -14 6  o 184.959 14.065  41.699    6.2334  43.416    10.234  40.686    7.8598  187.256 23.127  182.099 18.118  5.157089       29.37947 
1 1 1 -13 -14 7  o 397.957 22.096  193.664   21.146  213.479   34.350  181.572   26.833  414.109 34.677  383.440 29.206  30.66983       45.33730 
1 1 1 -13 -14 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -14 9  o 606.839 25.599  451.497   37.420  463.690   59.818  443.658   47.963  607.755 41.009  598.342 33.335  9.412781       52.84816 
1 1 1 -13 -14 10 o 420.512 25.184  217.169   25.450  209.478   36.920  224.133   35.131  408.611 37.856  424.057 34.616  -15.44641      51.29666 
1 1 1 -13 -14 11 f 355.728 33.316  157.882   28.279  0.0000    0.0000  157.882   28.279  ?       ?       355.728 33.316  0.000000       33.31617 
1 1 1 -13 -14 12 o 171.196 28.627  36.989    11.414  47.230    79.218  36.772    11.535  221.588 91.423  170.579 29.049  51.00928       95.92685 
1 1 1 -13 -14 13 o 154.891 17.733  29.565    6.5116  37.964    8.3862  16.815    10.333  175.306 20.183  115.434 34.460  59.87238       39.93525 
1 1 1 -13 -14 14 o 214.773 18.846  56.649    9.6728  53.426    13.055  60.570    14.403  206.713 26.789  220.047 27.725  -13.33444      38.55332 
1 1 1 -13 -14 15 o 174.762 18.452  37.648    7.6677  37.648    7.6677  0.0000    0.0000  174.762 18.452  ?       ?       0.000000       18.45161 
1 1 1 -13 -14 16 o 100.030 21.277  12.713    4.9802  11.442    5.5727  17.756    11.099  94.649  24.273  118.102 35.818  -23.45278      43.26775 
1 1 1 -13 -14 17 o 574.429 28.712  411.362   39.692  347.777   52.329  497.512   60.910  518.622 42.157  622.066 40.783  -103.4436      58.65525 
1 1 1 -13 -14 18 o 325.198 34.987  135.297   27.037  0.0000    0.0000  135.297   27.037  ?       ?       325.198 34.987  0.000000       34.98714 
1 1 1 -13 -14 19 o 168.643 21.037  35.522    8.3794  33.338    10.555  39.245    13.780  161.227 28.141  173.157 34.177  -11.92975      44.27124 
1 1 1 -13 -14 20 o 215.506 16.183  57.114    8.3582  59.257    9.7489  51.171    16.238  218.890 18.625  197.229 35.402  21.66167       40.00264 
1 1 1 -13 -14 21 o 41.217  19.616  -6.6326   5.3536  -6.6326   5.3536  0.0000    0.0000  41.217  19.616  ?       ?       0.000000       19.61604 
1 1 1 -13 -14 22 o 199.571 28.836  51.555    13.491  50.756    13.814  68.080    62.823  197.507 29.904  198.660 81.632  -1.152740      86.93656 
1 1 1 -13 -14 23 o 131.423 20.988  21.998    6.4355  40.145    10.348  10.554    8.2178  176.906 24.919  92.239  31.123  84.66711       39.87008 
1 1 1 -13 -14 24 o 126.862 22.420  20.746    6.6157  15.851    7.8905  32.330    12.139  108.915 29.350  154.248 33.554  -45.33356      44.57898 
1 1 1 -13 -14 25 o 271.328 32.817  98.635    21.060  15.743    110.652 101.751   21.453  166.870 81.705  275.555 32.896  -108.6856      88.07881 
1 1 1 -13 -14 26 o 75.239  28.264  6.0273    6.9598  1.9646    8.7805  12.894    11.415  70.716  29.893  100.826 36.487  -30.11043      47.16883 
1 1 1 -13 -14 27 o 146.554 19.878  27.564    6.8519  22.878    8.5946  35.737    11.351  129.542 28.277  161.594 30.205  -32.05247      41.37521 
1 1 1 -13 -14 28 o 277.006 36.567  110.206   23.858  110.206   23.858  0.0000    0.0000  277.006 36.567  ?       ?       0.000000       36.56685 
1 1 1 -13 -14 29 o 120.306 27.943  20.131    7.9601  19.751    10.040  20.774    13.061  116.315 33.770  117.167 39.235  -0.8519669     51.76668 
1 1 1 -13 -14 30 o 92.790  27.829  12.063    6.7271  20.426    8.7538  0.0000    10.513  118.985 30.374  70.249  31.155  48.73551       43.51142 
1 1 1 -13 -14 31 o 125.872 59.597  28.022    48.180  0.0000    0.0000  28.022    48.180  ?       ?       125.872 59.597  0.000000       59.59695 
1 1 1 -13 -13 1  o 466.956 38.872  272.596   43.424  272.596   43.424  0.0000    0.0000  466.956 38.872  ?       ?       0.000000       38.87155 
1 1 1 -13 -13 2  o 150.181 12.193  27.480    4.3830  29.280    5.2302  23.236    8.0328  154.813 14.150  135.785 25.438  19.02779       29.10911 
1 1 1 -13 -13 3  o 294.013 15.464  105.095   10.938  109.095   20.724  103.551   12.878  296.908 29.293  291.407 18.399  5.500793       34.59195 
1 1 1 -13 -13 4  o 695.341 49.612  612.548   82.737  0.0000    0.0000  612.548   82.737  ?       ?       695.341 49.612  0.000000       49.61194 
1 1 1 -13 -13 5  o 294.967 16.277  105.849   11.546  116.785   14.465  86.646    19.168  309.376 19.466  263.992 30.644  45.38391       36.30358 
1 1 1 -13 -13 6  o 379.734 15.270  175.084   13.970  177.403   21.172  173.296   18.592  380.820 23.138  376.905 20.510  3.915100       30.91929 
1 1 1 -13 -13 7  o 416.021 38.183  216.169   37.923  216.169   37.923  0.0000    0.0000  416.021 38.183  ?       ?       0.000000       38.18320 
1 1 1 -13 -13 8  o 633.876 37.958  499.719   57.823  518.204   74.581  471.866   91.550  639.578 48.666  599.888 64.211  39.68945       80.56953 
1 1 1 -13 -13 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -13 10 o 448.135 27.369  246.877   29.469  233.671   45.635  256.322   38.595  429.565 44.654  453.909 35.502  -24.34476      57.04741 
1 1 1 -13 -13 11 o 71.594  26.599  4.8596    6.1297  0.0000    0.0000  4.8596    6.1297  ?       ?       71.594  26.599  0.000000       26.59938 
1 1 1 -13 -13 12 o 560.363 25.136  384.935   33.919  376.784   53.983  390.252   43.601  547.431 41.147  561.452 32.303  -14.02094      52.31182 
1 1 1 -13 -13 13 f 112.503 17.558  15.745    4.6133  13.446    5.9971  19.078    7.2201  102.813 24.509  122.655 25.225  -19.84229      35.17088 
1 1 1 -13 -13 14 o 259.638 30.098  84.212    18.517  84.212    18.517  0.0000    0.0000  259.638 30.098  ?       ?       0.000000       30.09772 
1 1 1 -13 -13 15 o 374.983 19.732  171.973   17.800  174.661   30.929  170.641   21.766  372.913 34.754  372.263 24.352  0.6491394      42.43663 
1 1 1 -13 -13 16 o 253.844 15.557  78.631    9.4884  72.572    13.051  85.424    13.819  242.364 22.564  263.266 21.942  -20.90182      31.47310 
1 1 1 -13 -13 17 o 496.398 33.340  309.693   39.724  0.0000    0.0000  309.693   39.724  ?       ?       496.398 33.340  0.000000       33.34014 
1 1 1 -13 -13 18 o 241.412 17.562  71.522    10.166  72.355    12.575  69.950    17.269  241.771 21.778  234.655 31.261  7.115662       38.09838 
1 1 1 -13 -13 19 o 98.034  28.049  12.285    6.9742  13.910    9.1571  10.041    10.762  104.967 32.663  96.777  35.367  8.189804       48.14299 
1 1 1 -13 -13 20 o 246.499 23.219  75.805    13.655  85.229    18.518  64.574    20.216  258.723 30.214  220.763 39.374  37.96066       49.63109 
1 1 1 -13 -13 21 o 89.194  29.424  9.7259    7.3523  11.761    7.4852  -46.0547  39.189  96.118  29.466  105.521 50.958  -9.402924      58.86454 
1 1 1 -13 -13 22 o 143.581 17.182  25.675    5.8377  45.326    8.8287  10.408    7.7817  190.656 19.453  91.688  30.272  98.96888       35.98380 
1 1 1 -13 -13 23 o 72.628  27.419  5.1669    6.5673  10.545    8.5242  -2.6870   10.301  92.790  31.693  68.876  30.676  23.91399       44.10757 
1 1 1 -13 -13 24 o 187.578 33.094  47.085    14.439  0.0000    0.0000  47.085    14.439  ?       ?       187.578 33.094  0.000000       33.09447 
1 1 1 -13 -13 25 o 322.809 16.834  129.234   13.074  130.682   18.699  127.849   18.287  320.009 24.387  316.705 24.097  3.303925       34.28452 
1 1 1 -13 -13 26 o 121.324 21.277  19.036    6.0052  16.202    7.9276  22.853    9.1986  109.285 29.405  129.637 29.988  -20.35197      41.99920 
1 1 1 -13 -13 27 o 145.589 32.693  29.583    11.209  29.583    11.209  0.0000    0.0000  145.589 32.693  ?       ?       0.000000       32.69258 
1 1 1 -13 -13 28 o 97.416  25.591  12.881    6.0954  16.031    7.3813  6.1258    10.808  107.815 28.083  83.379  34.013  24.43610       44.10813 
1 1 1 -13 -13 29 o 146.447 22.124  28.197    7.5785  42.708    11.400  16.704    10.145  177.205 27.540  107.637 34.496  69.56851       44.14127 
1 1 1 -13 -13 30 o 170.303 37.501  44.023    15.001  0.0000    0.0000  44.023    15.001  ?       ?       170.303 37.501  0.000000       37.50068 
1 1 1 -13 -13 31 o 113.089 26.775  17.962    7.1962  22.647    8.9732  9.5197    12.047  125.222 30.063  89.763  36.166  35.45892       47.02946 
1 1 1 -13 -12 1  o 432.362 21.132  227.927   21.991  227.536   28.548  228.498   34.488  430.481 27.615  429.696 33.510  0.7846069      43.42231 
1 1 1 -13 -12 2  o 441.315 22.094  237.619   23.465  254.424   38.394  227.600   29.646  453.025 35.385  430.313 28.700  22.71210       45.56059 
1 1 1 -13 -12 3  o 874.193 67.415  997.039   141.183 0.0000    0.0000  997.039   141.183 ?       ?       874.193 67.415  0.000000       67.41547 
1 1 1 -13 -12 4  o 613.976 27.611  461.699   40.823  481.861   68.096  450.387   51.005  619.564 45.850  603.703 35.147  15.86188       57.77185 
1 1 1 -13 -12 5  o 409.585 23.746  205.066   23.380  187.878   33.514  221.361   32.632  388.763 36.121  423.453 32.160  -34.68915      48.36357 
1 1 1 -13 -12 6  o 343.567 22.760  144.330   18.772  144.330   18.772  0.0000    0.0000  343.567 22.760  ?       ?       0.000000       22.75998 
1 1 1 -13 -12 7  o 404.221 22.969  199.615   22.323  225.914   28.500  157.867   35.908  428.993 27.665  353.847 42.909  75.14578       51.05405 
1 1 1 -13 -12 8  o 549.664 25.761  369.639   34.090  383.393   54.592  360.848   43.646  554.207 41.094  540.550 33.611  13.65729       53.08899 
1 1 1 -13 -12 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -12 10 o 533.059 41.762  355.776   53.316  0.0000    0.0000  355.776   53.316  ?       ?       533.059 41.762  0.000000       41.76176 
1 1 1 -13 -12 11 o 880.776 41.133  968.126   87.225  833.269   125.392 1094.56   121.412 797.011 65.751  925.309 54.592  -128.2978      85.46058 
1 1 1 -13 -12 12 o 389.845 25.158  186.484   23.551  144.566   34.061  224.885   32.601  337.663 42.738  426.249 31.911  -88.58646      53.33748 
1 1 1 -13 -12 13 o 476.584 43.199  286.866   49.165  286.866   49.165  0.0000    0.0000  476.584 43.199  ?       ?       0.000000       43.19900 
1 1 1 -13 -12 14 o 202.032 18.377  50.041    8.8653  40.815    11.957  61.306    13.212  180.197 28.426  222.469 25.032  -42.27243      37.87686 
1 1 1 -13 -12 15 o 433.877 22.277  230.553   23.257  144.796   35.926  292.415   30.513  335.439 45.538  487.539 26.018  -152.0999      52.44627 
1 1 1 -13 -12 16 f 252.427 23.003  78.627    13.865  0.0000    0.0000  78.627    13.865  ?       ?       252.427 23.003  0.000000       23.00280 
1 1 1 -13 -12 17 o 326.215 16.443  129.826   12.908  141.131   18.615  119.357   17.914  338.517 22.913  310.861 24.057  27.65533       33.22221 
1 1 1 -13 -12 18 o 267.931 16.991  87.852    10.934  84.617    13.682  93.569    18.188  261.764 21.849  273.476 27.939  -11.71194      35.46840 
1 1 1 -13 -12 19 o 125.404 21.730  19.854    6.3407  24.775    7.8841  10.842    10.669  139.809 24.236  98.755  35.332  41.05446       42.84583 
1 1 1 -13 -12 20 o 325.533 36.878  136.867   28.473  136.867   28.473  0.0000    0.0000  325.533 36.878  ?       ?       0.000000       36.87818 
1 1 1 -13 -12 21 o 205.758 19.188  52.464    9.4216  100.749   17.471  32.665    11.188  283.180 25.840  158.572 30.328  124.6071       39.84348 
1 1 1 -13 -12 22 o 140.381 19.851  24.771    6.5404  25.358    8.1744  23.727    10.903  140.541 25.009  133.389 33.817  7.151688       42.05976 
1 1 1 -13 -12 23 o 108.386 34.621  15.273    10.225  0.0000    0.0000  15.273    10.225  ?       ?       108.386 34.621  0.000000       34.62127 
1 1 1 -13 -12 24 o 325.810 19.343  132.117   15.146  118.019   26.507  138.952   18.456  295.592 38.024  332.016 23.170  -36.42303      44.52734 
1 1 1 -13 -12 25 o 205.364 18.216  52.700    8.9380  50.200    14.222  54.332    11.491  194.182 31.409  206.288 23.490  -12.10617      39.22140 
1 1 1 -13 -12 26 o 306.147 24.246  120.125   17.774  120.125   17.774  0.0000    0.0000  306.147 24.246  ?       ?       0.000000       24.24627 
1 1 1 -13 -12 27 o 155.570 18.949  30.758    6.9703  31.175    8.5909  29.955    11.924  154.502 23.794  145.818 34.428  8.683365       41.84988 
1 1 1 -13 -12 28 o 279.785 19.928  99.680    13.372  109.345   22.358  94.297    16.686  280.259 33.720  267.129 26.211  13.13013       42.70889 
1 1 1 -13 -12 29 o 105.822 35.737  15.975    10.835  0.0000    0.0000  15.975    10.835  ?       ?       105.822 35.737  0.000000       35.73705 
1 1 1 -13 -12 30 o 92.071  27.620  11.765    6.6261  21.534    8.6037  -2.4763   10.388  123.298 29.332  66.537  30.119  56.76084       42.04192 
1 1 1 -13 -12 31 o 132.089 22.795  23.444    7.0066  17.144    10.084  29.325    9.7427  107.104 34.398  143.857 29.054  -36.75307      45.02647 
1 1 1 -13 -11 1  o 618.400 22.776  466.024   33.945  435.838   55.023  484.572   43.131  592.748 38.661  628.944 28.479  -36.19678      48.01798 
1 1 1 -13 -11 2  o 464.693 35.940  267.395   40.007  0.0000    0.0000  267.395   40.007  ?       ?       464.693 35.940  0.000000       35.93990 
1 1 1 -13 -11 3  o 985.928 38.701  1202.19   91.939  1194.91   131.768 1209.10   128.343 969.922 56.517  977.278 54.614  -7.355225      78.59306 
1 1 1 -13 -11 4  o 210.991 13.480  54.105    6.8306  54.935    8.5434  52.635    11.372  212.213 16.813  206.702 23.187  5.511688       28.64137 
1 1 1 -13 -11 5  o 680.562 29.745  567.732   48.754  611.112   67.104  519.235   70.953  701.994 39.757  644.012 45.936  57.98199       60.75183 
1 1 1 -13 -11 6  o 313.053 29.877  120.974   22.307  120.974   22.307  0.0000    0.0000  313.053 29.877  ?       ?       0.000000       29.87665 
1 1 1 -13 -11 7  o 289.974 14.403  102.080   10.051  105.355   14.149  98.743    14.282  293.829 20.066  284.273 20.957  9.556030       29.01460 
1 1 1 -13 -11 8  o 608.076 23.792  451.057   34.861  431.780   53.978  464.852   45.661  590.110 38.091  615.147 30.844  -25.03687      49.01335 
1 1 1 -13 -11 9  o 911.586 39.724  1030.84   87.214  0.0000    0.0000  1030.84   87.214  ?       ?       911.586 39.724  0.000000       39.72411 
1 1 1 -13 -11 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -11 11 o 417.013 19.342  211.738   19.420  219.294   32.550  207.562   24.198  421.240 32.252  411.814 24.449  9.425446       40.47160 
1 1 1 -13 -11 12 o 295.664 28.046  107.960   19.780  107.960   19.780  0.0000    0.0000  295.664 28.046  ?       ?       0.000000       28.04576 
1 1 1 -13 -11 13 o 529.164 23.303  342.203   29.698  302.933   47.613  367.210   37.994  491.717 40.465  546.417 28.904  -54.69995      49.72834 
1 1 1 -13 -11 14 o 491.141 30.781  297.967   36.315  203.848   48.437  418.778   54.877  397.348 51.718  578.521 39.528  -181.1724      65.09450 
1 1 1 -13 -11 15 o 204.147 27.231  51.993    13.086  0.0000    0.0000  51.993    13.086  ?       ?       204.147 27.231  0.000000       27.23066 
1 1 1 -13 -11 16 o 714.527 34.295  635.456   58.988  683.670   142.308 625.454   64.818  687.849 87.686  706.352 38.151  -18.50287      95.62592 
1 1 1 -13 -11 17 o 151.972 18.443  28.542    6.6283  26.049    10.624  30.130    8.4813  142.260 31.741  155.171 23.364  -12.91138      39.41253 
1 1 1 -13 -11 18 o 141.455 17.503  24.748    5.8500  29.748    8.1407  19.409    8.4124  154.207 22.531  122.817 28.863  31.39014       36.61606 
1 1 1 -13 -11 19 o 174.553 22.143  37.994    9.1219  37.994    9.1219  0.0000    0.0000  174.553 22.143  ?       ?       0.000000       22.14344 
1 1 1 -13 -11 20 o 201.021 15.635  49.556    7.5281  69.154    9.9158  22.888    11.566  237.260 17.433  132.023 35.517  105.2374       39.56439 
1 1 1 -13 -11 21 o 167.472 17.313  34.681    6.8993  31.491    10.941  36.786    8.8893  155.856 30.168  171.331 21.998  -15.47487      37.33657 
1 1 1 -13 -11 22 o 255.697 28.690  83.328    17.405  0.0000    0.0000  83.328    17.405  ?       ?       255.697 28.690  0.000000       28.68950 
1 1 1 -13 -11 23 o 168.740 16.466  35.273    6.6226  37.058    8.1040  31.683    11.490  172.021 19.879  154.685 31.830  17.33664       37.52795 
1 1 1 -13 -11 24 o 105.764 20.136  14.320    4.9538  20.500    6.3840  4.9675    7.8535  126.598 21.666  75.750  29.620  50.84834       36.69850 
1 1 1 -13 -11 25 o 250.611 31.400  82.806    18.583  82.806    18.583  0.0000    0.0000  250.611 31.400  ?       ?       0.000000       31.40045 
1 1 1 -13 -11 26 o 172.684 20.452  37.849    8.3611  42.209    11.306  32.586    12.422  179.463 26.924  153.591 34.360  25.87189       43.65223 
1 1 1 -13 -11 27 o 174.029 15.040  37.701    6.2572  33.594    8.1397  43.634    9.7834  161.729 21.369  184.071 22.481  -22.34273      31.01684 
1 1 1 -13 -11 28 o 144.171 33.191  29.385    11.313  0.0000    0.0000  29.385    11.313  ?       ?       144.171 33.191  0.000000       33.19080 
1 1 1 -13 -11 29 o 116.587 23.229  18.139    6.3085  22.966    9.3460  14.099    8.5502  127.606 30.710  100.422 31.609  27.18398       44.07063 
1 1 1 -13 -11 30 o 169.560 18.446  36.900    7.4295  36.424    9.3602  37.709    12.214  165.071 24.206  162.197 32.328  2.874161       40.38607 
1 1 1 -13 -11 31 o 73.601  28.326  6.0457    7.0958  3.6228    8.7737  10.627    12.065  71.846  30.097  92.234  36.515  -20.38801      47.31949 
1 1 1 -13 -10 1  o 146.897 17.441  26.526    6.0647  0.0000    0.0000  26.526    6.0647  ?       ?       146.897 17.441  0.000000       17.44086 
1 1 1 -13 -10 2  o 287.653 14.878  100.465   10.297  103.680   17.980  98.896    12.561  290.554 25.903  284.957 18.356  5.596893       31.74780 
1 1 1 -13 -10 3  o 1114.53 40.059  1535.62   107.613 1565.50   143.214 1496.87   163.093 1115.27 53.344  1082.12 62.697  33.15125       82.31926 
1 1 1 -13 -10 4  o 768.107 29.579  722.065   54.748  777.059   100.065 698.571   65.405  785.170 53.101  752.977 36.084  32.19299       64.20105 
1 1 1 -13 -10 5  o 87.402  17.249  9.5820    3.5104  9.5820    3.5104  0.0000    0.0000  87.402  17.249  ?       ?       0.000000       17.24914 
1 1 1 -13 -10 6  o 659.959 23.966  530.795   38.122  530.658   59.671  530.890   49.553  655.249 37.882  657.827 31.291  -2.578125      49.13417 
1 1 1 -13 -10 7  o 551.070 24.826  370.620   32.944  322.645   50.490  406.188   43.474  509.065 41.440  575.105 31.431  -66.03940      52.01120 
1 1 1 -13 -10 8  o 364.928 22.887  162.640   20.062  0.0000    0.0000  162.640   20.062  ?       ?       364.928 22.887  0.000000       22.88682 
1 1 1 -13 -10 9  o 328.521 14.123  130.920   11.175  121.804   16.767  138.205   14.989  315.706 22.139  336.978 18.496  -21.27194      28.84801 
1 1 1 -13 -10 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -10 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -10 12 o 339.499 24.601  141.298   20.027  145.579   26.532  135.628   30.533  342.725 32.452  328.713 39.250  14.01129       50.92801 
1 1 1 -13 -10 13 o 148.467 16.976  27.090    5.9754  23.278    8.3765  31.040    8.5265  135.740 26.512  157.990 23.032  -22.25000      35.11920 
1 1 1 -13 -10 14 o 471.282 23.233  271.558   26.352  244.198   50.704  281.683   30.846  437.420 48.847  479.020 26.779  -41.60010      55.70542 
1 1 1 -13 -10 15 o 184.188 18.061  41.619    7.9282  0.0000    0.0000  41.619    7.9282  ?       ?       184.188 18.061  0.000000       18.06129 
1 1 1 -13 -10 16 o 676.620 31.878  566.709   51.928  586.817   86.094  555.212   65.102  673.818 53.359  664.499 40.777  9.319702       67.15648 
1 1 1 -13 -10 17 o 100.182 20.865  12.697    4.8824  8.1419    6.3292  19.391    7.6725  83.001  27.297  123.345 26.552  -40.34349      38.08036 
1 1 1 -13 -10 18 f 393.004 28.435  191.816   26.797  191.816   26.797  0.0000    0.0000  393.004 28.435  ?       ?       0.000000       28.43518 
1 1 1 -13 -10 19 o 210.482 14.478  54.110    7.3121  75.465    9.5890  24.439    11.303  248.434 16.074  136.961 34.270  111.4729       37.85193 
1 1 1 -13 -10 20 o 738.095 30.305  682.266   53.887  601.833   72.495  781.584   80.557  679.193 44.456  775.911 43.175  -96.71851      61.97074 
1 1 1 -13 -10 21 o 335.149 21.646  138.967   17.420  0.0000    0.0000  138.967   17.420  ?       ?       335.149 21.646  0.000000       21.64563 
1 1 1 -13 -10 22 o 244.041 19.814  73.807    11.573  70.038    16.653  77.327    16.095  233.743 30.217  246.972 27.457  -13.22839      40.82887 
1 1 1 -13 -10 23 o 299.492 18.693  110.980   13.448  111.129   24.503  110.916   16.088  290.699 35.660  297.771 22.546  -7.072205      42.18984 
1 1 1 -13 -10 24 o 126.088 17.765  19.970    5.2579  18.019    6.6529  23.217    8.5818  117.829 24.198  132.998 27.631  -15.16925      36.72879 
1 1 1 -13 -10 25 o 436.889 24.351  241.839   25.582  220.376   31.620  282.506   43.526  409.831 32.217  454.671 40.062  -44.84033      51.40911 
1 1 1 -13 -10 26 o 237.665 17.328  70.382    9.8742  71.771    16.497  69.607    12.326  233.046 30.018  234.108 22.069  -1.061920      37.25707 
1 1 1 -13 -10 27 o 129.918 24.665  22.261    7.4535  27.294    10.177  16.438    10.947  141.305 30.710  109.487 35.893  31.81761       47.23802 
1 1 1 -13 -10 28 o 65.491  27.252  2.3092    7.1225  -109.1728 83.730  3.1218    7.1484  119.002 60.150  67.517  27.616  51.48438       66.18684 
1 1 1 -13 -10 29 o 187.406 20.620  45.305    9.1753  50.230    13.478  41.051    12.525  190.865 30.259  171.403 31.427  19.46260       43.62585 
1 1 1 -13 -10 30 o 303.106 26.596  123.600   19.265  125.792   26.213  121.026   28.411  290.832 38.260  277.547 43.855  13.28568       58.19860 
1 1 1 -13 -10 31 o 88.700  28.480  10.929    6.9127  10.615    7.0702  17.745    32.930  87.675  28.851  117.203 53.280  -29.52767      60.58966 
1 1 1 -13 -9  1  o 617.604 28.706  466.475   42.685  473.916   55.692  455.879   66.457  619.751 37.395  604.506 45.879  15.24463       59.18880 
1 1 1 -13 -9  2  o 379.389 17.443  174.805   15.934  155.409   25.335  187.498   20.495  355.545 29.789  392.314 21.724  -36.76904      36.86877 
1 1 1 -13 -9  3  o 282.765 12.993  96.931    8.8461  101.242   12.483  92.583    12.537  288.441 18.016  275.658 18.954  12.78305       26.15058 
1 1 1 -13 -9  4  o 64.750  20.958  4.9281    3.7383  4.9281    3.7383  0.0000    0.0000  64.750  20.958  ?       ?       0.000000       20.95751 
1 1 1 -13 -9  5  o 338.960 17.556  139.619   14.318  162.939   24.891  128.087   17.503  364.385 28.521  323.905 22.523  40.48044       36.34214 
1 1 1 -13 -9  6  o 475.158 25.553  275.674   29.205  268.749   43.376  281.416   39.500  465.651 38.940  477.897 34.467  -12.24615      52.00315 
1 1 1 -13 -9  7  o 951.538 42.620  1122.04   97.660  0.0000    0.0000  1122.04   97.660  ?       ?       951.538 42.620  0.000000       42.62017 
1 1 1 -13 -9  8  o 274.813 13.589  91.622    8.9878  85.136    16.677  94.277    10.670  262.962 26.636  278.518 15.935  -15.55630      31.03827 
1 1 1 -13 -9  9  o 416.463 18.902  210.880   18.955  232.536   31.117  198.103   23.902  435.119 29.802  402.583 24.711  32.53604       38.71411 
1 1 1 -13 -9  10 o 337.780 18.050  138.795   14.666  139.603   17.304  136.734   27.631  338.257 21.298  331.757 35.026  6.499847       40.99287 
1 1 1 -13 -9  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -9  12 o 176.842 11.400  37.987    4.8413  32.646    6.7152  43.768    6.9862  163.147 17.313  189.428 15.409  -26.28049      23.17729 
1 1 1 -13 -9  13 f 139.661 12.239  23.786    4.0849  26.308    5.1739  19.612    6.6561  146.609 14.821  124.986 22.902  21.62291       27.27960 
1 1 1 -13 -9  14 o 183.834 22.392  41.762    9.7331  0.0000    0.0000  41.762    9.7331  ?       ?       183.834 22.392  0.000000       22.39178 
1 1 1 -13 -9  15 o 467.628 19.941  266.532   22.461  274.058   40.521  263.194   26.986  469.163 36.051  463.634 24.193  5.529327       43.41630 
1 1 1 -13 -9  16 o 299.420 13.822  108.900   9.9645  106.499   14.900  110.843   13.402  294.875 21.069  301.347 18.511  -6.472351      28.04605 
1 1 1 -13 -9  17 o 464.139 31.280  267.353   34.845  267.353   34.845  0.0000    0.0000  464.139 31.280  ?       ?       0.000000       31.27959 
1 1 1 -13 -9  18 o 358.759 15.468  156.690   13.366  138.463   15.074  223.713   28.906  336.552 18.625  424.867 28.342  -88.31494      33.91433 
1 1 1 -13 -9  19 o 311.774 17.142  118.803   12.853  116.997   17.361  120.994   19.119  307.711 23.549  312.313 25.581  -4.602112      34.76956 
1 1 1 -13 -9  20 o 355.717 39.634  163.378   33.460  0.0000    0.0000  163.378   33.460  ?       ?       355.717 39.634  0.000000       39.63448 
1 1 1 -13 -9  21 o 139.995 15.515  24.186    5.1560  25.759    8.1383  23.131    6.6640  142.367 24.565  135.639 21.031  6.728119       32.33815 
1 1 1 -13 -9  22 o 272.962 20.527  92.327    13.428  90.574    20.177  93.721    17.992  265.496 32.132  272.168 27.770  -6.672119      42.46873 
1 1 1 -13 -9  23 o 105.864 22.064  14.402    5.4561  14.408    7.8999  14.396    7.5445  105.012 29.790  104.929 28.876  0.8253479E-01  41.48798 
1 1 1 -13 -9  24 o 57.807  24.296  0.9022    5.7468  0.9022    5.7468  0.0000    0.0000  57.807  24.296  ?       ?       0.000000       24.29579 
1 1 1 -13 -9  25 o 192.524 13.940  45.643    6.4353  49.821    9.0287  41.329    9.1750  199.567 18.967  180.710 21.448  18.85695       28.63157 
1 1 1 -13 -9  26 o 342.668 20.518  147.538   16.897  133.658   28.096  155.402   21.149  311.706 38.128  348.186 25.332  -36.48035      45.77640 
1 1 1 -13 -9  27 o 124.380 32.145  21.404    9.7220  0.0000    0.0000  21.404    9.7220  ?       ?       124.380 32.145  0.000000       32.14524 
1 1 1 -13 -9  28 o 87.793  23.738  10.274    5.1509  14.125    6.5205  3.8830    8.4006  102.115 26.292  73.119  29.926  28.99615       39.83531 
1 1 1 -13 -9  29 o 134.768 19.040  23.383    6.0227  24.888    7.2708  20.093    10.750  137.403 22.711  117.537 35.163  19.86546       41.85981 
1 1 1 -13 -9  30 o 75.557  29.136  6.2138    7.5174  6.2138    7.5174  0.0000    0.0000  75.557  29.136  ?       ?       0.000000       29.13577 
1 1 1 -13 -9  31 o 107.448 21.963  15.516    5.5049  17.703    6.5667  10.346    10.097  113.593 24.654  89.487  33.949  24.10670       41.95633 
1 1 1 -13 -8  1  o 478.188 24.671  278.797   28.386  301.495   41.929  259.592   38.568  494.804 35.332  459.025 35.068  35.77921       49.78106 
1 1 1 -13 -8  2  o 160.149 11.799  31.179    4.5299  27.497    7.9112  32.975    5.5254  148.793 22.744  164.489 14.048  -15.69647      26.73301 
1 1 1 -13 -8  3  o 251.939 25.692  78.007    15.408  78.007    15.408  0.0000    0.0000  251.939 25.692  ?       ?       0.000000       25.69168 
1 1 1 -13 -8  4  o 212.186 10.653  54.559    5.4398  51.657    7.9919  57.064    7.4253  205.910 16.207  216.691 14.273  -10.78111      21.59608 
1 1 1 -13 -8  5  o 373.585 18.254  169.553   16.414  170.142   23.196  168.963   23.229  373.034 25.918  371.709 26.050  1.325104       36.74726 
1 1 1 -13 -8  6  o 445.230 26.745  242.250   28.615  0.0000    0.0000  242.250   28.615  ?       ?       445.230 26.745  0.000000       26.74459 
1 1 1 -13 -8  7  o 664.600 28.672  539.699   45.896  523.529   75.191  549.300   57.943  647.346 48.463  668.169 36.053  -20.82233      60.40303 
1 1 1 -13 -8  8  o 198.965 10.923  48.005    5.2268  48.975    7.5197  47.098    7.2702  200.497 15.659  196.621 15.439  3.875916       21.99058 
1 1 1 -13 -8  9  o 95.498  13.296  11.246    2.9824  10.742    3.7205  12.153    4.9887  92.673  17.264  98.129  21.640  -5.456017      27.68291 
1 1 1 -13 -8  10 o 435.727 40.727  236.522   42.346  236.522   42.346  0.0000    0.0000  435.727 40.727  ?       ?       0.000000       40.72717 
1 1 1 -13 -8  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -8  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -8  13 o 610.411 37.277  461.799   54.672  0.0000    0.0000  461.799   54.672  ?       ?       610.411 37.277  0.000000       37.27679 
1 1 1 -13 -8  14 o 440.759 17.241  236.098   18.311  226.322   27.784  243.605   24.346  429.429 26.935  446.638 22.652  -17.20905      35.19373 
1 1 1 -13 -8  15 o 329.233 15.817  131.771   12.535  111.324   17.516  153.236   17.947  301.036 24.308  354.174 21.084  -53.13867      32.17822 
1 1 1 -13 -8  16 o 226.510 18.182  62.755    9.8594  62.755    9.8594  0.0000    0.0000  226.510 18.182  ?       ?       0.000000       18.18203 
1 1 1 -13 -8  17 o 420.489 15.575  214.932   15.784  259.485   22.238  169.702   22.406  461.060 20.026  371.399 25.137  89.66156       32.13903 
1 1 1 -13 -8  18 o 404.135 15.739  198.760   15.327  224.004   24.085  181.581   19.869  427.017 23.453  384.894 21.467  42.12265       31.79426 
1 1 1 -13 -8  19 o 659.399 38.970  551.465   61.762  0.0000    0.0000  551.465   61.762  ?       ?       659.399 38.970  0.000000       38.97012 
1 1 1 -13 -8  20 o 347.767 24.350  149.834   20.315  220.300   89.416  145.999   20.860  358.607 99.690  342.888 25.379  15.71884       102.8698 
1 1 1 -13 -8  21 o 255.977 15.978  80.246    9.8250  81.050    18.007  79.906    11.724  252.772 30.098  254.622 19.214  -1.850113      35.70804 
1 1 1 -13 -8  22 o 528.692 31.350  354.763   39.835  322.031   60.965  379.149   52.621  482.254 53.249  537.636 40.846  -55.38272      67.11065 
1 1 1 -13 -8  23 o 166.884 28.133  35.985    10.932  35.985    10.932  0.0000    0.0000  166.884 28.133  ?       ?       0.000000       28.13349 
1 1 1 -13 -8  24 o 252.226 15.703  78.361    9.5149  78.165    12.749  78.608    14.296  249.822 21.342  249.338 24.047  0.4839478      32.15151 
1 1 1 -13 -8  25 o 243.637 13.639  72.895    7.9905  68.763    12.110  76.080    10.634  233.578 21.724  247.413 17.924  -13.83540      28.16412 
1 1 1 -13 -8  26 o 235.460 24.719  71.184    13.842  0.0000    0.0000  71.184    13.842  ?       ?       235.460 24.719  0.000000       24.71901 
1 1 1 -13 -8  27 o 116.855 20.709  17.653    5.6285  14.849    8.4929  19.849    7.5160  104.511 31.251  121.936 26.305  -17.42455      40.84823 
1 1 1 -13 -8  28 o 356.130 31.620  172.306   26.904  175.071   83.970  171.990   28.401  216.658 92.050  353.161 33.720  -136.5033      98.03207 
1 1 1 -13 -8  29 o 395.775 30.733  214.094   29.135  214.094   29.135  0.0000    0.0000  395.775 30.733  ?       ?       0.000000       30.73290 
1 1 1 -13 -8  30 o 102.318 25.583  14.398    6.3023  12.129    8.4498  17.244    9.4615  93.706  31.559  109.010 33.072  -15.30388      45.71347 
1 1 1 -13 -8  31 o 143.579 22.601  27.503    7.5755  29.362    10.225  25.240    11.280  143.181 30.513  129.153 35.214  14.02795       46.59453 
1 1 1 -13 -7  1  o 686.107 35.165  577.629   58.055  554.862   83.389  599.043   80.872  665.906 52.289  693.691 48.597  -27.78455      71.38479 
1 1 1 -13 -7  2  f 365.323 24.584  162.913   21.556  162.913   21.556  0.0000    0.0000  365.323 24.584  ?       ?       0.000000       24.58355 
1 1 1 -13 -7  3  o 270.107 14.166  88.508    9.2051  79.084    15.293  93.862    11.527  253.820 25.293  277.854 17.269  -24.03459      30.62654 
1 1 1 -13 -7  4  o 68.926  12.862  5.9310    2.0616  3.4058    2.6530  9.7808    3.2757  54.100  17.666  88.553  15.907  -34.45280      23.77193 
1 1 1 -13 -7  5  f 538.713 29.833  354.924   38.648  0.0000    0.0000  354.924   38.648  ?       ?       538.713 29.833  0.000000       29.83268 
1 1 1 -13 -7  6  o 270.348 13.788  88.650    8.9696  83.723    14.799  91.510    11.277  261.454 23.703  274.338 17.111  -12.88461      29.23441 
1 1 1 -13 -7  7  o 481.650 21.634  282.163   25.092  293.434   32.603  265.789   39.297  490.036 27.671  464.502 35.307  25.53348       44.85793 
1 1 1 -13 -7  8  o 96.136  10.528  11.305    2.4035  11.186    3.8032  11.385    3.1014  94.625  17.285  96.033  13.771  -1.407585      22.09957 
1 1 1 -13 -7  9  o 590.281 30.194  426.645   42.886  426.645   42.886  0.0000    0.0000  590.281 30.194  ?       ?       0.000000       30.19382 
1 1 1 -13 -7  10 o 874.941 28.386  935.218   59.881  928.520   85.727  941.599   83.679  866.167 41.113  872.927 39.811  -6.759644      57.22939 
1 1 1 -13 -7  11 o 350.013 17.262  148.878   14.541  130.911   19.588  170.936   21.703  326.906 25.009  373.963 24.168  -47.05765      34.77876 
1 1 1 -13 -7  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -7  13 o 729.262 30.568  652.802   53.699  595.987   78.276  703.313   73.806  688.773 47.361  752.192 40.795  -63.41919      62.50867 
1 1 1 -13 -7  14 o 511.469 27.037  320.621   33.267  313.664   49.390  326.397   45.007  500.924 41.204  512.891 36.588  -11.96729      55.10394 
1 1 1 -13 -7  15 o 412.449 25.842  208.680   25.603  208.680   25.603  0.0000    0.0000  412.449 25.842  ?       ?       0.000000       25.84165 
1 1 1 -13 -7  16 o 378.618 19.349  174.804   17.628  166.998   22.484  187.257   28.398  368.691 25.415  389.080 30.475  -20.38889      39.68190 
1 1 1 -13 -7  17 o 470.073 16.821  268.786   19.059  335.947   29.276  219.382   25.109  523.859 23.206  422.698 24.712  101.1606       33.89990 
1 1 1 -13 -7  18 o 430.028 20.482  226.161   21.203  231.270   31.992  222.159   28.315  431.335 30.927  423.884 27.823  7.451050       41.60033 
1 1 1 -13 -7  19 o 255.704 17.841  80.070    10.945  0.0000    0.0000  80.070    10.945  ?       ?       255.704 17.841  0.000000       17.84137 
1 1 1 -13 -7  20 o 496.335 28.863  307.190   34.437  306.698   52.700  307.557   45.493  484.664 45.574  490.453 38.735  -5.788879      59.81115 
1 1 1 -13 -7  21 o 242.877 15.740  72.231    9.1795  82.833    16.872  67.773    10.941  256.566 27.676  234.330 19.516  22.23555       33.86471 
1 1 1 -13 -7  22 o 196.441 28.437  49.279    13.095  49.279    13.095  0.0000    0.0000  196.441 28.437  ?       ?       0.000000       28.43712 
1 1 1 -13 -7  23 o 239.335 18.185  70.846    10.429  72.721    16.167  69.510    13.648  238.392 28.665  234.819 24.431  3.572388       37.66334 
1 1 1 -13 -7  24 f 322.789 17.015  128.557   13.213  116.434   18.190  142.098   19.224  303.326 25.062  335.974 23.856  -32.64868      34.60089 
1 1 1 -13 -7  25 o 190.448 21.578  45.853    9.7465  0.0000    0.0000  45.853    9.7465  ?       ?       190.448 21.578  0.000000       21.57751 
1 1 1 -13 -7  26 o 222.704 13.119  60.985    7.0221  62.627    10.702  59.744    9.3052  223.003 20.094  218.762 17.772  4.241577       26.82518 
1 1 1 -13 -7  27 o 134.031 19.714  22.970    6.1888  29.417    9.5203  18.252    8.1444  148.496 27.571  115.839 29.150  32.65707       40.12286 
1 1 1 -13 -7  28 o 75.429  29.621  5.4392    7.8820  5.4392    7.8820  0.0000    0.0000  75.429  29.621  ?       ?       0.000000       29.62090 
1 1 1 -13 -7  29 o 134.553 18.670  23.254    5.9017  22.209    7.4211  25.050    9.7342  128.650 24.793  133.506 30.824  -4.856003      39.55750 
1 1 1 -13 -7  30 o 232.525 14.933  67.770    8.3384  59.058    12.098  75.653    11.509  210.815 24.208  242.391 19.840  -31.57529      31.29988 
1 1 1 -13 -7  31 o 96.592  33.095  13.266    9.2965  0.0000    0.0000  13.266    9.2965  ?       ?       96.592  33.095  0.000000       33.09509 
1 1 1 -13 -6  1  o 500.775 38.104  309.143   45.721  309.143   45.721  0.0000    0.0000  500.775 38.104  ?       ?       0.000000       38.10355 
1 1 1 -13 -6  2  o 310.142 15.479  116.697   11.554  121.274   17.623  113.248   15.300  315.195 23.325  304.872 20.914  10.32266       31.32800 
1 1 1 -13 -6  3  o 247.065 16.270  74.212    9.6508  81.637    26.646  73.091    10.354  253.719 45.157  245.032 17.620  8.686264       48.47306 
1 1 1 -13 -6  4  o 437.505 20.934  232.679   22.047  0.0000    0.0000  232.679   22.047  ?       ?       437.505 20.934  0.000000       20.93416 
1 1 1 -13 -6  5  o 640.679 38.700  505.373   59.580  474.234   108.517 518.810   71.286  604.050 76.097  646.604 45.965  -42.55469      88.90184 
1 1 1 -13 -6  6  o 405.045 15.432  198.854   15.063  204.151   25.401  195.981   18.707  408.923 25.862  401.634 19.350  7.289398       32.29948 
1 1 1 -13 -6  7  o 409.747 16.582  203.633   16.370  202.922   23.506  204.301   22.810  407.979 23.970  409.501 23.167  -1.521362      33.33585 
1 1 1 -13 -6  8  o 437.926 26.515  234.266   27.901  234.266   27.901  0.0000    0.0000  437.926 26.515  ?       ?       0.000000       26.51463 
1 1 1 -13 -6  9  o 818.990 30.913  820.413   61.013  812.323   86.802  828.313   85.777  809.242 44.602  817.670 43.610  -8.427612      62.37952 
1 1 1 -13 -6  10 o 261.700 13.206  83.071    8.3168  56.466    14.452  96.243    10.169  213.259 28.806  281.552 15.015  -68.29265      32.48473 
1 1 1 -13 -6  11 f 774.571 55.895  759.281   103.821 0.0000    0.0000  759.281   103.821 ?       ?       774.571 55.895  0.000000       55.89507 
1 1 1 -13 -6  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -6  13 o 540.074 22.100  355.395   28.754  352.053   41.343  358.526   40.019  534.757 32.172  540.098 30.819  -5.340881      44.55167 
1 1 1 -13 -6  14 o 591.428 23.682  426.893   33.746  436.164   42.924  411.889   54.606  595.897 29.932  575.340 39.554  20.55731       49.60260 
1 1 1 -13 -6  15 o 275.606 58.087  100.459   37.429  100.459   37.429  0.0000    0.0000  275.606 58.087  ?       ?       0.000000       58.08687 
1 1 1 -13 -6  16 o 621.824 26.131  473.907   39.142  626.755   57.460  341.576   53.465  711.890 33.527  520.904 42.894  190.9863       54.44196 
1 1 1 -13 -6  17 o 186.207 13.561  42.246    6.0546  43.696    10.621  41.547    7.3693  187.596 24.001  184.201 16.754  3.394791       29.26992 
1 1 1 -13 -6  18 o 592.311 45.028  447.663   63.907  0.0000    0.0000  447.663   63.907  ?       ?       592.311 45.028  0.000000       45.02798 
1 1 1 -13 -6  19 o 295.023 16.211  106.212   11.502  96.118    21.123  110.467   13.714  276.166 32.290  300.292 19.014  -24.12628      37.47234 
1 1 1 -13 -6  20 o 381.730 23.459  179.979   21.515  181.031   33.623  179.250   27.998  376.367 37.502  377.813 30.967  -1.445740      48.63525 
1 1 1 -13 -6  21 o 383.798 37.559  189.628   34.356  189.628   34.356  0.0000    0.0000  383.798 37.559  ?       ?       0.000000       37.55880 
1 1 1 -13 -6  22 f 247.852 18.740  75.827    11.130  82.734    17.416  71.058    14.471  255.299 28.756  237.612 25.632  17.68750       38.52116 
1 1 1 -13 -6  23 o 159.661 14.491  31.392    5.5249  31.753    7.7060  31.009    7.9254  159.037 20.550  156.855 21.493  2.181244       29.73657 
1 1 1 -13 -6  24 o 231.241 16.819  66.104    9.3254  0.0000    0.0000  66.104    9.3254  ?       ?       231.241 16.819  0.000000       16.81914 
1 1 1 -13 -6  25 o 385.660 18.461  184.638   17.138  198.275   24.974  172.499   23.563  394.097 26.401  367.214 26.762  26.88367       37.59225 
1 1 1 -13 -6  26 o 153.423 14.099  29.149    5.1639  28.664    9.0730  29.381    6.2803  147.709 26.412  153.083 17.296  -5.374237      31.57147 
1 1 1 -13 -6  27 o 169.524 29.158  38.544    11.503  38.544    11.503  0.0000    0.0000  169.524 29.158  ?       ?       0.000000       29.15833 
1 1 1 -13 -6  28 o 319.740 22.454  131.524   17.223  131.283   27.255  131.684   22.222  302.871 38.117  312.809 29.784  -9.938080      48.37337 
1 1 1 -13 -6  29 o 62.534  22.344  4.5092    4.2652  1.2275    6.0329  7.7888    6.0310  58.593  24.774  78.178  26.659  -19.58453      36.39323 
1 1 1 -13 -6  30 o 143.697 25.740  28.095    8.6018  0.0000    0.0000  28.095    8.6018  ?       ?       143.697 25.740  0.000000       25.74010 
1 1 1 -13 -6  31 o 154.200 19.258  30.855    7.0135  33.746    10.620  28.619    9.3398  154.636 29.524  143.144 28.030  11.49217       40.71057 
1 1 1 -13 -5  1  o 416.113 15.211  209.803   15.255  209.416   24.251  210.057   19.624  414.513 24.340  415.848 19.602  -1.334473      31.25213 
1 1 1 -13 -5  2  o 280.380 14.770  95.378    9.9626  80.279    17.031  103.232   12.284  255.314 28.093  291.438 17.539  -36.12337      33.11899 
1 1 1 -13 -5  3  o 435.198 18.587  229.882   19.484  191.335   44.978  238.786   21.618  390.409 48.782  443.337 20.251  -52.92825      52.81815 
1 1 1 -13 -5  4  o 229.624 15.735  64.113    8.6700  0.0000    0.0000  64.113    8.6700  ?       ?       229.624 15.735  0.000000       15.73451 
1 1 1 -13 -5  5  f 349.862 13.680  148.276   11.532  150.232   15.573  145.902   17.160  351.668 18.407  346.268 20.620  5.399689       27.64067 
1 1 1 -13 -5  6  f 76.084  15.648  7.2636    2.7784  4.6745    5.4144  8.1890    3.2371  68.846  25.098  80.717  17.141  -11.87061      30.39277 
1 1 1 -13 -5  7  o 368.132 25.284  165.508   22.335  165.508   22.335  0.0000    0.0000  368.132 25.284  ?       ?       0.000000       25.28420 
1 1 1 -13 -5  8  o 89.321  11.958  9.8179    2.5139  8.3727    3.4707  11.413    3.6461  81.541  18.103  95.761  16.358  -14.21931      24.39854 
1 1 1 -13 -5  9  o 436.499 21.412  231.809   22.496  148.887   36.693  281.749   28.475  344.265 45.241  480.755 24.616  -136.4904      51.50426 
1 1 1 -13 -5  10 o 129.830 14.716  20.663    4.5313  0.0000    0.0000  20.663    4.5313  ?       ?       129.830 14.716  0.000000       14.71597 
1 1 1 -13 -5  11 o 279.277 11.779  94.495    7.9244  94.302    12.266  94.633    10.382  278.265 18.361  279.113 15.467  -0.8480530     24.00750 
1 1 1 -13 -5  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -5  13 o 483.120 19.709  283.914   22.940  297.192   35.428  274.328   30.102  491.881 29.976  473.432 26.442  18.44873       39.97143 
1 1 1 -13 -5  14 o 535.471 31.496  352.971   40.537  352.971   40.537  0.0000    0.0000  535.471 31.496  ?       ?       0.000000       31.49613 
1 1 1 -13 -5  15 o 328.635 12.826  130.953   10.156  149.014   14.362  112.887   14.364  350.026 17.047  304.128 19.669  45.89856       26.02830 
1 1 1 -13 -5  16 o 472.625 17.506  271.635   19.941  247.282   29.967  290.987   26.713  448.371 27.821  487.980 22.738  -39.60843      35.93055 
1 1 1 -13 -5  17 o 446.657 25.653  245.096   27.546  0.0000    0.0000  245.096   27.546  ?       ?       446.657 25.653  0.000000       25.65254 
1 1 1 -13 -5  18 o 277.894 14.053  93.927    9.3979  93.804    13.246  94.052    13.335  276.656 19.967  277.001 20.077  -0.3442993     28.31535 
1 1 1 -13 -5  19 o 145.489 13.872  25.929    4.8136  32.228    8.5838  23.040    5.8138  160.622 22.774  136.321 18.113  24.30064       29.09853 
1 1 1 -13 -5  20 o 244.987 29.129  75.590    16.891  75.590    16.891  0.0000    0.0000  244.987 29.129  ?       ?       0.000000       29.12867 
1 1 1 -13 -5  21 o 501.967 19.522  309.424   23.613  292.526   36.480  321.609   30.977  481.493 31.556  508.857 25.295  -27.36368      40.44282 
1 1 1 -13 -5  22 o 98.328  17.052  12.163    3.9012  13.968    6.2424  11.007    4.9972  103.958 25.149  92.540  22.572  11.41827       33.79300 
1 1 1 -13 -5  23 o 127.239 22.121  20.633    6.5489  0.0000    0.0000  20.633    6.5489  ?       ?       127.239 22.121  0.000000       22.12147 
1 1 1 -13 -5  24 o 150.107 13.149  27.721    4.7171  36.312    7.8518  22.870    5.9005  170.244 19.452  134.885 18.615  35.35832       26.92451 
1 1 1 -13 -5  25 o 133.973 13.688  22.201    4.3652  27.926    7.4451  19.202    5.3886  148.104 21.445  123.176 18.708  24.92841       28.45858 
1 1 1 -13 -5  26 o 135.254 21.834  23.538    6.8868  23.734    9.6980  23.338    9.7813  132.246 30.930  130.959 31.354  1.286774       44.04201 
1 1 1 -13 -5  27 o 127.835 25.346  21.680    7.5460  14.157    9.1510  37.662    13.339  102.319 32.760  164.084 34.755  -61.76532      47.76118 
1 1 1 -13 -5  28 o 57.902  23.386  2.3412    5.0502  -2.0856   7.6452  5.7684    6.7268  58.529  26.222  73.356  27.737  -14.82783      38.16946 
1 1 1 -13 -5  29 o 129.147 23.970  22.268    7.1986  0.0000    0.0000  22.268    7.1986  ?       ?       129.147 23.970  0.000000       23.97010 
1 1 1 -13 -5  30 o 108.636 18.674  15.382    4.7212  12.757    7.2770  17.290    6.2042  95.424  29.015  113.138 23.484  -17.71397      37.32767 
1 1 1 -13 -4  1  o 261.870 11.456  83.053    7.2249  80.727    9.6843  85.973    10.850  257.796 15.634  265.927 16.988  -8.130707      23.08710 
1 1 1 -13 -4  2  o 130.423 10.465  20.689    3.2675  28.146    6.6854  18.349    3.7453  151.276 18.703  122.515 12.854  28.76194       22.69416 
1 1 1 -13 -4  3  o 456.626 23.722  253.885   26.061  0.0000    0.0000  253.885   26.061  ?       ?       456.626 23.722  0.000000       23.72160 
1 1 1 -13 -4  4  o 527.234 19.274  337.332   24.492  340.278   32.489  333.453   37.276  528.486 25.540  522.302 29.683  6.183350       39.15834 
1 1 1 -13 -4  5  o 373.679 13.161  169.078   11.854  172.515   17.167  165.945   16.389  376.849 18.930  369.648 18.423  7.201019       26.41468 
1 1 1 -13 -4  6  o 595.569 34.189  434.870   48.952  434.870   48.952  0.0000    0.0000  595.569 34.189  ?       ?       0.000000       34.18889 
1 1 1 -13 -4  7  o 1280.03 48.293  2030.65   148.973 1999.81   211.129 2061.22   210.233 1252.42 70.106  1272.93 68.664  -20.50317      98.13026 
1 1 1 -13 -4  8  o 307.050 12.663  114.204   9.3672  96.419    13.529  130.578   12.982  281.286 20.054  327.992 16.447  -46.70667      25.93598 
1 1 1 -13 -4  9  o 407.580 29.778  203.665   29.099  0.0000    0.0000  203.665   29.099  ?       ?       407.580 29.778  0.000000       29.77814 
1 1 1 -13 -4  10 o 447.304 19.634  243.143   21.151  245.170   30.343  241.228   29.499  447.588 28.224  444.083 27.652  3.504608       39.51225 
1 1 1 -13 -4  11 o 636.905 24.058  494.151   36.926  440.405   57.647  531.547   48.086  596.297 40.280  658.866 30.311  -62.56897      50.41078 
1 1 1 -13 -4  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -4  13 o 351.915 25.938  151.836   21.882  151.836   21.882  0.0000    0.0000  351.915 25.938  ?       ?       0.000000       25.93758 
1 1 1 -13 -4  14 o 357.746 14.253  155.251   12.285  233.622   21.943  119.467   14.827  437.882 20.816  312.981 19.723  124.9006       28.67588 
1 1 1 -13 -4  15 o 370.405 18.258  167.001   16.277  245.125   36.845  148.059   18.143  444.634 34.596  348.100 21.696  96.53421       40.83648 
1 1 1 -13 -4  16 o 572.172 39.668  409.201   54.456  0.0000    0.0000  409.201   54.456  ?       ?       572.172 39.668  0.000000       39.66773 
1 1 1 -13 -4  17 o 420.285 19.128  215.391   19.358  230.548   28.152  201.797   26.662  432.707 27.084  404.609 27.457  28.09839       38.56747 
1 1 1 -13 -4  18 o 126.085 10.706  19.384    3.2280  21.148    5.0686  18.181    4.1869  130.905 16.397  121.540 14.558  9.365219       21.92690 
1 1 1 -13 -4  19 o 406.081 20.246  202.045   19.786  211.732   23.139  175.695   38.162  414.775 23.200  368.718 43.720  46.05786       49.49468 
1 1 1 -13 -4  20 o 312.552 18.225  119.733   13.693  134.869   17.808  97.842    21.416  330.526 22.449  277.732 32.557  52.79419       39.54701 
1 1 1 -13 -4  21 o 300.925 13.437  110.362   9.7378  125.414   15.527  100.604   12.502  318.953 20.269  286.137 18.192  32.81619       27.23559 
1 1 1 -13 -4  22 o 101.436 16.904  12.922    3.9940  14.342    6.9578  12.224    4.8776  105.109 27.209  97.714  21.280  7.395309       34.54243 
1 1 1 -13 -4  23 o 184.972 19.938  42.737    8.7631  8.6828    39.407  44.509    8.9881  139.139 61.068  188.779 20.026  -49.64088      64.26791 
1 1 1 -13 -4  24 o 272.226 14.729  91.049    9.6441  101.925   14.194  81.725    13.144  285.689 20.721  255.324 21.523  30.36461       29.87646 
1 1 1 -13 -4  25 o 149.566 17.706  28.032    6.2695  31.182    44.219  27.967    6.3335  156.338 66.624  149.324 17.926  7.014633       68.99319 
1 1 1 -13 -4  26 o 127.449 59.896  -8.3742   47.041  -8.3742   47.041  0.0000    0.0000  127.449 59.896  ?       ?       0.000000       59.89603 
1 1 1 -13 -4  27 o 293.208 25.865  112.011   18.121  57.247    67.237  116.300   18.818  166.040 75.733  298.354 26.397  -132.3137      80.20142 
1 1 1 -13 -4  28 o 137.004 16.044  23.675    5.2065  27.376    12.007  22.819    5.7779  137.358 35.837  133.585 18.404  3.773895       40.28664 
1 1 1 -13 -4  29 f 160.542 17.935  32.863    6.8326  -24.9682  48.009  34.059    6.9028  110.781 54.152  163.544 17.768  -52.76337      56.99264 
1 1 1 -13 -4  30 o 87.460  25.191  10.464    5.6074  3.2998    10.088  13.666    6.7453  75.072  31.901  98.935  27.334  -23.86223      42.01024 
1 1 1 -13 -3  1  o 698.891 26.446  594.902   44.542  617.813   54.253  547.524   78.016  710.876 31.691  663.237 49.071  47.63953       58.41492 
1 1 1 -13 -3  2  o 715.867 39.734  631.008   68.401  0.0000    0.0000  631.008   68.401  ?       ?       715.867 39.734  0.000000       39.73372 
1 1 1 -13 -3  3  o 93.266  10.653  10.650    2.3558  14.435    4.0158  8.6638    2.9088  108.067 15.864  83.354  15.007  24.71249       21.83730 
1 1 1 -13 -3  4  o 845.503 28.184  871.248   57.449  874.384   81.445  868.142   81.047  842.916 40.137  839.917 40.084  2.999390       56.72541 
1 1 1 -13 -3  5  o 214.062 16.390  55.794    8.4057  55.794    8.4057  0.0000    0.0000  214.062 16.390  ?       ?       0.000000       16.38959 
1 1 1 -13 -3  6  o 571.149 24.575  397.017   33.808  403.672   43.551  386.925   53.630  574.423 31.525  560.094 39.923  14.32910       50.86899 
1 1 1 -13 -3  7  o 923.044 49.852  1058.65   110.680 755.224   142.383 1521.95   175.941 763.051 78.405  1095.20 66.860  -332.1512      103.0414 
1 1 1 -13 -3  8  o 158.553 10.352  30.511    3.9411  28.502    6.8827  31.491    4.8072  152.170 19.159  160.897 12.473  -8.727783      22.86101 
1 1 1 -13 -3  9  o 1071.33 44.748  1419.99   115.482 1498.60   183.260 1368.22   148.728 1081.43 70.578  1042.02 59.366  39.40979       92.22532 
1 1 1 -13 -3  10 o 423.834 17.805  218.070   18.178  227.156   26.060  209.458   25.369  431.404 25.130  414.131 25.497  17.27252       35.80011 
1 1 1 -13 -3  11 o 351.947 20.327  150.837   17.198  138.153   25.286  161.753   23.459  334.640 31.676  363.340 26.935  -28.70062      41.57949 
1 1 1 -13 -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -3  13 o 300.220 21.600  110.134   15.551  0.0000    0.0000  110.134   15.551  ?       ?       300.220 21.600  0.000000       21.59987 
1 1 1 -13 -3  14 o 243.885 11.777  72.130    6.9136  86.919    10.361  60.262    9.2820  267.285 16.132  222.204 17.442  45.08147       23.75884 
1 1 1 -13 -3  15 o 186.414 17.980  42.575    7.9916  0.0000    0.0000  42.575    7.9916  ?       ?       186.414 17.980  0.000000       17.98014 
1 1 1 -13 -3  16 o 757.471 29.964  706.007   54.688  723.017   78.021  689.579   76.677  759.179 42.741  741.173 43.036  18.00665       60.65421 
1 1 1 -13 -3  17 o 428.601 17.947  223.740   18.529  266.059   31.099  200.448   23.072  464.637 27.852  404.264 23.744  60.37244       36.59899 
1 1 1 -13 -3  18 o 163.984 13.488  32.834    5.2928  23.998    10.453  35.880    6.1378  136.491 32.238  171.253 14.997  -34.76195      35.55576 
1 1 1 -13 -3  19 o 531.648 29.491  351.552   37.704  338.174   44.596  385.081   70.601  517.755 35.900  537.511 55.188  -19.75641      65.83707 
1 1 1 -13 -3  20 o 268.061 18.634  88.265    11.984  86.498    19.851  89.278    15.032  260.974 32.189  268.268 23.445  -7.294373      39.82220 
1 1 1 -13 -3  21 o 59.645  22.323  3.3457    4.3328  -10.8539  12.731  5.2059    4.6079  67.859  31.653  67.738  23.297  0.1202850      39.30190 
1 1 1 -13 -3  22 o 266.875 18.386  87.881    11.774  0.0000    0.0000  87.881    11.774  ?       ?       266.875 18.386  0.000000       18.38622 
1 1 1 -13 -3  23 o 212.398 18.256  55.961    9.2704  41.493    15.776  63.592    11.457  174.725 38.444  225.462 21.301  -50.73689      43.95105 
1 1 1 -13 -3  24 o 161.526 19.344  32.748    7.3937  17.912    14.508  37.953    8.5933  118.047 41.298  173.508 20.937  -55.46078      46.30222 
1 1 1 -13 -3  25 o 97.040  37.597  9.7709    12.561  9.7709    12.561  0.0000    0.0000  97.040  37.597  ?       ?       0.000000       37.59674 
1 1 1 -13 -3  26 o 243.372 15.574  73.438    9.1025  92.006    19.363  68.171    10.313  262.817 31.121  233.196 18.469  29.62067       36.18839 
1 1 1 -13 -3  27 o 122.422 19.280  19.242    5.5101  16.339    10.872  20.245    6.3918  108.674 35.778  124.563 22.062  -15.88947      42.03299 
1 1 1 -13 -3  28 o 275.694 20.917  97.343    13.818  0.0000    0.0000  97.343    13.818  ?       ?       275.694 20.917  0.000000       20.91719 
1 1 1 -13 -3  29 f 159.159 17.430  32.259    6.5882  42.917    12.912  28.508    7.6603  174.404 31.839  147.158 22.256  27.24677       38.84673 
1 1 1 -13 -3  30 o 62.572  22.593  4.5343    4.3737  0.6124    13.289  5.0108    4.6318  78.522  34.915  65.035  23.279  13.48698       41.96368 
1 1 1 -13 -2  1  o 478.299 26.996  279.228   31.047  0.0000    0.0000  279.228   31.047  ?       ?       478.299 26.996  0.000000       26.99609 
1 1 1 -13 -2  2  o 643.415 23.468  503.400   36.393  512.971   56.002  496.403   47.881  646.341 36.031  637.135 31.223  9.205505       47.67745 
1 1 1 -13 -2  3  o 316.907 13.502  121.690   10.307  122.346   14.726  121.060   14.430  317.138 19.326  315.498 19.033  1.640839       27.12461 
1 1 1 -13 -2  4  o 348.999 21.091  148.259   17.687  148.259   17.687  0.0000    0.0000  348.999 21.091  ?       ?       0.000000       21.09068 
1 1 1 -13 -2  5  o 545.483 23.644  361.978   31.064  354.644   40.298  372.719   48.765  538.391 31.136  550.519 36.903  -12.12885      48.28362 
1 1 1 -13 -2  6  o 532.047 22.616  344.155   28.984  325.429   35.244  383.280   50.943  516.276 28.386  558.012 38.042  -41.73663      47.46537 
1 1 1 -13 -2  7  o 802.021 44.183  794.779   85.220  579.730   109.551 1124.35   135.618 673.608 68.307  945.721 59.703  -272.1122      90.72134 
1 1 1 -13 -2  8  o 280.517 15.196  95.505    10.253  0.0000    0.0000  95.505    10.253  ?       ?       280.517 15.196  0.000000       15.19567 
1 1 1 -13 -2  9  o 994.774 32.245  1210.13   77.337  1239.72   109.641 1180.82   109.103 1000.54 45.509  975.919 46.440  24.61646       65.02100 
1 1 1 -13 -2  10 o 283.104 13.119  97.161    8.9421  108.089   13.750  89.152    11.771  297.947 19.218  270.616 18.122  27.33084       26.41458 
1 1 1 -13 -2  11 o 243.003 16.337  71.855    9.5287  71.855    9.5287  0.0000    0.0000  243.003 16.337  ?       ?       0.000000       16.33701 
1 1 1 -13 -2  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -2  13 o 582.772 24.162  414.356   33.922  394.086   53.205  428.239   44.031  563.390 39.365  590.471 30.996  -27.08191      50.10316 
1 1 1 -13 -2  14 o 457.025 24.692  255.404   27.143  0.0000    0.0000  255.404   27.143  ?       ?       457.025 24.692  0.000000       24.69216 
1 1 1 -13 -2  15 o 373.409 18.638  169.789   16.749  169.433   22.609  170.222   24.934  371.651 25.349  371.878 27.977  -0.2267151     37.75347 
1 1 1 -13 -2  16 o 646.299 26.188  512.022   40.776  512.495   58.846  511.585   56.556  641.142 38.190  641.358 36.678  -0.2166138     52.95097 
1 1 1 -13 -2  17 o 40.687  17.661  -0.5098   3.2184  -2.9654   5.8632  0.5492    3.8504  50.513  22.769  47.902  19.993  2.610645       30.30066 
1 1 1 -13 -2  18 o 345.847 20.960  146.642   17.418  146.642   17.418  0.0000    0.0000  345.847 20.960  ?       ?       0.000000       20.95975 
1 1 1 -13 -2  19 o 353.243 16.019  152.196   13.626  141.347   19.962  161.661   18.645  338.003 24.631  362.643 21.391  -24.64026      32.62355 
1 1 1 -13 -2  20 o 585.601 23.292  423.210   32.864  416.323   47.524  429.522   45.496  573.415 34.488  584.057 32.393  -10.64197      47.31524 
1 1 1 -13 -2  21 o 133.992 20.686  22.576    6.4765  0.0000    0.0000  22.576    6.4765  ?       ?       133.992 20.686  0.000000       20.68594 
1 1 1 -13 -2  22 o 149.346 15.202  27.532    5.4049  26.833    12.633  27.689    5.9798  141.394 36.694  149.396 16.874  -8.001877      40.38763 
1 1 1 -13 -2  23 o 92.887  20.694  11.099    4.5218  25.558    11.783  8.6021    4.8967  137.587 35.302  81.947  23.521  55.63986       42.42041 
1 1 1 -13 -2  24 o 233.165 32.239  71.604    17.663  71.604    17.663  0.0000    0.0000  233.165 32.239  ?       ?       0.000000       32.23863 
1 1 1 -13 -2  25 o 68.750  23.581  5.5785    4.7201  10.743    10.286  4.2009    5.3124  95.185  34.608  65.402  24.667  29.78307       42.49920 
1 1 1 -13 -2  26 o 253.095 15.522  79.461    9.4390  82.259    15.894  77.937    11.732  251.197 26.613  248.624 19.706  2.573761       33.11496 
1 1 1 -13 -2  27 o 53.359  21.799  1.6537    4.4477  0.0000    0.0000  1.6537    4.4477  ?       ?       53.359  21.799  0.000000       21.79943 
1 1 1 -13 -2  28 o 206.105 13.783  52.770    6.8191  46.565    13.579  54.862    7.8854  182.892 31.915  209.291 15.721  -26.39911      35.57665 
1 1 1 -13 -2  29 o 104.694 21.868  14.621    5.3487  17.612    13.533  14.067    5.8228  109.684 39.723  101.777 24.077  7.906578       46.44979 
1 1 1 -13 -1  1  o 1058.22 44.864  1384.19   114.357 1403.86   147.109 1354.15   181.794 1057.60 57.835  1026.43 73.856  31.17212       93.80622 
1 1 1 -13 -1  2  o 1110.72 42.827  1521.35   114.628 1550.48   139.745 1461.43   200.403 1115.76 52.021  1062.43 78.690  53.32886       94.33072 
1 1 1 -13 -1  3  f 829.036 35.217  842.229   70.327  848.586   78.389  816.004   159.213 830.691 39.198  788.505 84.976  42.18512       93.58092 
1 1 1 -13 -1  4  o 797.617 38.077  781.500   73.111  781.500   73.111  0.0000    0.0000  797.617 38.077  ?       ?       0.000000       38.07700 
1 1 1 -13 -1  5  o 613.803 22.271  457.752   32.949  461.819   43.476  452.264   50.502  615.065 29.363  607.341 34.586  7.724121       45.36936 
1 1 1 -13 -1  6  o 841.532 33.995  866.509   68.925  765.711   89.183  1016.02   108.614 786.046 47.213  904.479 49.934  -118.4333      68.71979 
1 1 1 -13 -1  7  f 157.537 18.796  30.492    7.0077  0.0000    0.0000  30.492    7.0077  ?       ?       157.537 18.796  0.000000       18.79555 
1 1 1 -13 -1  8  o 366.527 17.908  163.120   15.799  150.889   20.426  181.334   24.926  351.609 24.211  385.130 26.978  -33.52121      36.24899 
1 1 1 -13 -1  9  o 147.814 11.139  26.562    3.9458  27.605    5.6351  25.558    5.5269  150.189 15.777  144.400 16.129  5.788406       22.56189 
1 1 1 -13 -1  10 o 537.913 26.328  353.120   34.088  353.120   34.088  0.0000    0.0000  537.913 26.328  ?       ?       0.000000       26.32838 
1 1 1 -13 -1  11 o 1091.46 29.150  1455.55   76.742  1366.42   93.989  1633.82   132.923 1053.62 37.008  1144.64 48.209  -91.01917      60.77531 
1 1 1 -13 -1  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 -1  13 o 268.980 15.969  87.987    10.323  0.0000    0.0000  87.987    10.323  ?       ?       268.980 15.969  0.000000       15.96876 
1 1 1 -13 -1  14 o 143.851 14.678  25.327    5.0262  27.680    13.349  24.939    5.4255  146.921 37.511  142.539 16.044  4.382874       40.79799 
1 1 1 -13 -1  15 o 561.086 19.049  383.016   25.766  396.889   37.014  369.973   35.889  568.938 27.025  549.225 27.151  19.71375       38.30802 
1 1 1 -13 -1  16 o 493.246 17.056  295.811   20.280  302.980   29.316  289.233   28.083  497.307 24.493  486.008 24.008  11.29929       34.29734 
1 1 1 -13 -1  17 o 165.310 25.482  34.247    9.8434  34.247    9.8434  0.0000    0.0000  165.310 25.482  ?       ?       0.000000       25.48186 
1 1 1 -13 -1  18 o 308.557 16.837  116.204   12.495  116.744   17.504  115.644   17.840  307.616 23.754  305.988 24.351  1.628052       34.01759 
1 1 1 -13 -1  19 o 417.638 23.491  215.179   23.590  216.938   34.779  213.680   32.105  413.934 35.133  412.158 32.528  1.775940       47.87939 
1 1 1 -13 -1  20 o 50.835  21.819  -0.2000   4.8042  0.0000    0.0000  -0.2000   4.8042  ?       ?       50.835  21.819  0.000000       21.81861 
1 1 1 -13 -1  21 o 397.753 17.539  194.144   16.801  208.157   25.155  182.858   22.574  408.154 25.658  383.012 24.542  25.14127       35.50546 
1 1 1 -13 -1  22 o 256.392 14.962  80.631    9.2209  94.914    14.070  69.877    12.208  276.098 21.271  236.549 21.616  39.54849       30.32703 
1 1 1 -13 -1  23 o 266.555 23.075  89.369    14.703  89.369    14.703  0.0000    0.0000  266.555 23.075  ?       ?       0.000000       23.07496 
1 1 1 -13 -1  24 o 87.026  20.602  9.7994    4.2611  13.274    9.8091  8.9912    4.7307  101.817 34.000  83.300  22.843  18.51738       40.96072 
1 1 1 -13 -1  25 o 118.319 16.439  17.609    4.5691  25.092    10.221  15.740    5.1079  135.808 31.747  110.755 19.831  25.05302       37.43159 
1 1 1 -13 -1  26 o 195.545 18.160  48.115    8.4751  0.0000    0.0000  48.115    8.4751  ?       ?       195.545 18.160  0.000000       18.15973 
1 1 1 -13 -1  27 o 194.111 15.096  46.991    7.0187  64.923    12.754  39.202    8.4059  223.232 24.045  174.927 20.280  48.30478       31.45487 
1 1 1 -13 -1  28 o 87.910  24.705  10.416    5.4596  17.832    13.261  8.9022    5.9909  111.355 39.438  82.179  26.525  29.17661       47.52851 
1 1 1 -13 -1  29 o 230.556 39.930  80.486    21.421  80.486    21.421  0.0000    0.0000  230.556 39.930  ?       ?       0.000000       39.93048 
1 1 1 -13 0   1  o 1705.22 68.818  3697.93   282.731 3663.30   399.911 3732.55   399.772 1650.04 100.872 1667.46 99.762  -17.42285      141.8717 
1 1 1 -13 0   2  o 662.446 23.626  533.604   37.724  538.819   49.782  526.570   57.815  663.909 31.145  654.704 36.725  9.205017       48.15356 
1 1 1 -13 0   3  o 628.261 30.109  482.134   45.535  482.134   45.535  0.0000    0.0000  628.261 30.109  ?       ?       0.000000       30.10873 
1 1 1 -13 0   4  o 349.849 13.548  148.250   11.422  149.620   15.013  146.367   17.598  351.035 17.773  346.770 21.121  4.265472       27.60369 
1 1 1 -13 0   5  o 275.315 12.276  91.822    8.1388  81.133    11.433  102.804   11.589  258.144 18.467  290.948 16.567  -32.80475      24.80877 
1 1 1 -13 0   6  o 576.634 31.809  406.747   44.111  0.0000    0.0000  406.747   44.111  ?       ?       576.634 31.809  0.000000       31.80915 
1 1 1 -13 0   7  o 222.561 11.906  60.053    6.3738  57.934    9.0860  62.105    8.9436  218.039 17.405  225.901 16.513  -7.861954      23.99191 
1 1 1 -13 0   8  o 507.896 25.878  314.484   31.626  318.509   44.956  310.541   44.500  508.594 36.863  502.132 36.967  6.462006       52.20604 
1 1 1 -13 0   9  f 601.323 43.348  448.298   62.507  448.298   62.507  0.0000    0.0000  601.323 43.348  ?       ?       0.000000       43.34757 
1 1 1 -13 0   10 o 409.944 18.605  204.167   18.366  198.000   23.837  213.175   28.810  402.719 24.635  417.086 28.788  -14.36768      37.88955 
1 1 1 -13 0   11 o 587.637 25.621  421.386   36.260  477.091   51.852  368.071   50.727  622.633 34.631  545.276 38.787  77.35718       51.99750 
1 1 1 -13 0   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 0   13 o 513.919 29.247  324.142   36.138  0.0000    0.0000  324.142   36.138  ?       ?       513.919 29.247  0.000000       29.24740 
1 1 1 -13 0   14 o 165.797 11.114  33.401    4.4228  29.714    7.1801  35.656    5.6145  155.173 19.603  171.045 13.711  -15.87279      23.92205 
1 1 1 -13 0   15 o 732.691 27.095  658.014   47.846  628.923   63.374  696.577   72.965  711.627 37.015  746.908 40.617  -35.28107      54.95276 
1 1 1 -13 0   16 o 157.781 23.747  31.072    8.7657  31.072    8.7657  0.0000    0.0000  157.781 23.747  ?       ?       0.000000       23.74739 
1 1 1 -13 0   17 o 508.355 20.584  315.848   25.210  326.642   36.118  305.594   35.205  513.791 29.239  496.807 29.485  16.98337       41.52392 
1 1 1 -13 0   18 o 62.071  20.412  4.5136    3.5393  11.896    5.8673  0.2905    4.4376  96.557  24.981  50.314  21.259  46.24357       32.80249 
1 1 1 -13 0   19 o 95.793  22.007  11.709    4.9822  0.0000    0.0000  11.709    4.9822  ?       ?       95.793  22.007  0.000000       22.00668 
1 1 1 -13 0   20 o 102.394 22.514  13.413    5.4138  26.152    11.838  10.044    6.0877  140.899 34.966  89.151  26.410  51.74821       43.81922 
1 1 1 -13 0   21 o 433.724 23.775  234.264   24.800  261.414   37.093  212.316   33.350  450.924 34.331  406.162 34.332  44.76175       48.55168 
1 1 1 -13 0   22 o 214.139 32.339  59.879    16.198  59.879    16.198  0.0000    0.0000  214.139 32.339  ?       ?       0.000000       32.33893 
1 1 1 -13 0   23 o 413.532 24.130  215.369   23.986  202.132   36.354  225.573   31.919  387.583 39.398  416.847 31.961  -29.26382      50.73167 
1 1 1 -13 0   24 o 96.399  21.729  12.072    4.9357  8.8200    11.899  12.748    5.4244  93.919  36.536  98.790  23.150  -4.870407      43.25298 
1 1 1 -13 0   25 o 145.328 17.756  26.601    6.1008  0.0000    0.0000  26.601    6.1008  ?       ?       145.328 17.756  0.000000       17.75649 
1 1 1 -13 0   26 o 102.866 20.015  13.739    4.7915  7.1340    11.398  15.157    5.2808  87.694  35.233  107.818 21.043  -20.12382      41.03872 
1 1 1 -13 0   27 o 314.010 17.246  123.759   13.024  129.433   23.088  121.111   15.774  307.965 31.497  307.501 21.380  0.4638977      38.06781 
1 1 1 -13 0   28 o 82.033  34.747  4.4296    11.903  4.4296    11.903  0.0000    0.0000  82.033  34.747  ?       ?       0.000000       34.74661 
1 1 1 -13 0   29 o 185.255 18.232  43.878    8.0488  50.027    15.308  41.528    9.4624  184.775 35.607  177.617 22.576  7.157669       42.16097 
1 1 1 -13 1   1  o 1311.38 51.958  2139.36   164.172 2142.08   232.254 2136.64   232.093 1291.94 74.783  1290.25 74.830  1.693481       105.7922 
1 1 1 -13 1   2  f 1086.84 52.189  1470.14   136.538 1470.14   136.538 0.0000    0.0000  1086.84 52.189  ?       ?       0.000000       52.18900 
1 1 1 -13 1   3  o 761.060 27.526  705.607   50.492  710.722   66.635  698.711   77.375  761.247 36.363  752.509 42.766  8.738342       56.13549 
1 1 1 -13 1   4  o 704.669 26.193  604.458   44.483  539.095   62.961  669.605   62.856  661.829 39.585  739.241 35.322  -77.41156      53.05301 
1 1 1 -13 1   5  o 799.435 44.707  789.497   85.941  0.0000    0.0000  789.497   85.941  ?       ?       799.435 44.707  0.000000       44.70652 
1 1 1 -13 1   6  f 179.582 10.487  39.106    4.5269  31.508    6.9563  44.688    5.9622  160.252 18.308  191.806 12.951  -31.55342      22.42612 
1 1 1 -13 1   7  o 663.484 22.256  534.781   35.600  526.568   50.402  542.958   50.289  656.169 31.912  666.477 31.342  -10.30835      44.72921 
1 1 1 -13 1   8  o 128.437 12.385  20.131    3.7926  19.115    4.7748  21.869    6.2427  124.609 16.259  132.822 20.095  -8.213234      25.84928 
1 1 1 -13 1   9  o 131.435 20.888  21.473    6.4065  21.473    6.4065  0.0000    0.0000  131.435 20.888  ?       ?       0.000000       20.88770 
1 1 1 -13 1   10 o 828.203 26.415  836.375   52.749  1004.79   74.880  670.476   74.319  904.771 34.343  735.705 42.017  169.0656       54.26640 
1 1 1 -13 1   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 1   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 1   13 o 488.141 20.008  289.987   23.529  288.939   33.551  291.001   33.007  485.166 28.773  487.062 28.191  -1.895508      40.28162 
1 1 1 -13 1   14 o 811.587 32.180  811.042   62.928  801.134   89.288  820.820   88.703  798.124 46.540  808.526 45.628  -10.40228      65.17588 
1 1 1 -13 1   15 o 374.516 29.666  173.319   26.604  173.319   26.604  0.0000    0.0000  374.516 29.666  ?       ?       0.000000       29.66620 
1 1 1 -13 1   16 o 371.577 15.830  167.935   14.168  163.701   20.423  171.863   19.671  365.250 23.281  374.638 21.844  -9.388580      31.92426 
1 1 1 -13 1   17 o 102.749 18.206  13.234    4.3508  3.2739    8.0674  17.319    5.1665  73.675  29.627  117.789 18.800  -44.11451      35.08838 
1 1 1 -13 1   18 o 577.195 40.495  425.566   56.071  0.0000    0.0000  425.566   56.071  ?       ?       577.195 40.495  0.000000       40.49470 
1 1 1 -13 1   19 o 307.388 16.746  115.616   12.380  124.428   17.004  105.672   18.062  317.291 22.340  291.059 25.976  26.23190       34.26155 
1 1 1 -13 1   20 o 268.128 14.788  87.907    9.5355  93.947    14.749  83.569    12.499  274.993 22.410  260.007 20.067  14.98602       30.08138 
1 1 1 -13 1   21 o 356.276 20.811  157.348   17.823  158.255   21.345  155.260   32.390  355.237 25.049  342.299 39.945  12.93857       47.14889 
1 1 1 -13 1   22 o 99.754  28.326  12.976    7.1391  12.935    9.9029  13.020    10.301  101.708 34.165  102.407 34.843  -0.6990433     48.79834 
1 1 1 -13 1   23 o 87.145  24.221  9.8539    5.2787  6.2478    9.8660  11.300    6.2483  84.189  33.116  93.087  26.522  -8.897972      42.42745 
1 1 1 -13 1   24 o 285.819 26.290  105.122   17.938  0.0000    0.0000  105.122   17.938  ?       ?       285.819 26.290  0.000000       26.29016 
1 1 1 -13 1   25 o 189.492 18.632  45.230    8.4138  49.057    15.198  43.539    10.103  188.536 34.667  183.778 23.294  4.758453       41.76630 
1 1 1 -13 1   26 o 96.777  24.832  12.551    5.8301  10.703    12.166  13.102    6.6425  96.121  37.065  98.402  27.101  -2.280159      45.91621 
1 1 1 -13 1   27 o 104.681 26.140  14.913    6.5859  14.069    12.525  15.235    7.7427  102.917 38.062  104.836 29.406  -1.919067      48.09797 
1 1 1 -13 1   28 o 346.039 20.239  153.612   16.835  155.487   22.688  151.316   25.111  339.304 27.944  329.434 31.975  9.869934       42.46510 
1 1 1 -13 2   1  o 637.304 35.926  498.393   55.051  498.393   55.051  0.0000    0.0000  637.304 35.926  ?       ?       0.000000       35.92559 
1 1 1 -13 2   2  o 721.957 24.238  633.689   42.186  615.037   59.670  652.330   59.651  708.506 34.993  730.035 33.938  -21.52899      48.74696 
1 1 1 -13 2   3  o 235.385 11.546  67.133    6.5414  51.949    8.4290  90.125    10.372  206.447 17.064  272.438 15.838  -65.99075      23.28131 
1 1 1 -13 2   4  o 439.451 25.627  235.443   27.071  0.0000    0.0000  235.443   27.071  ?       ?       439.451 25.627  0.000000       25.62683 
1 1 1 -13 2   5  o 115.222 12.446  16.237    3.4073  11.662    5.2931  19.474    4.4524  96.121  23.098  125.999 14.926  -29.87717      27.50085 
1 1 1 -13 2   6  o 760.420 27.518  704.401   50.434  717.544   77.464  694.731   66.447  762.841 42.226  752.527 36.684  10.31390       55.93579 
1 1 1 -13 2   7  o 515.671 18.859  322.666   23.439  337.478   30.950  302.748   35.891  526.479 24.417  497.478 30.023  29.00061       38.69872 
1 1 1 -13 2   8  o 365.073 22.654  162.453   19.868  162.453   19.868  0.0000    0.0000  365.073 22.654  ?       ?       0.000000       22.65409 
1 1 1 -13 2   9  o 593.853 24.046  429.477   34.404  503.086   44.264  317.153   54.679  641.662 28.646  504.223 45.403  137.4386       53.68467 
1 1 1 -13 2   10 o 637.210 25.146  495.079   38.608  514.925   54.806  475.529   54.397  646.801 35.231  621.073 36.438  25.72754       50.68504 
1 1 1 -13 2   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 2   12 o 670.417 26.360  549.229   42.582  536.223   60.402  562.079   60.039  658.046 38.184  674.277 37.024  -16.23029      53.18647 
1 1 1 -13 2   13 o 349.449 13.243  148.055   11.152  149.851   15.926  146.327   15.621  350.779 18.875  346.641 18.735  4.137695       26.59485 
1 1 1 -13 2   14 o 197.391 19.670  47.833    9.2491  47.833    9.2491  0.0000    0.0000  197.391 19.670  ?       ?       0.000000       19.67003 
1 1 1 -13 2   15 o 340.041 14.968  140.513   12.258  134.044   17.559  146.662   17.120  330.794 22.114  346.409 20.563  -15.61581      30.19740 
1 1 1 -13 2   16 o 525.424 26.498  339.953   33.504  362.207   48.097  318.975   46.698  537.281 37.312  503.311 38.729  33.97003       53.77791 
1 1 1 -13 2   17 o 198.461 19.763  48.559    9.3434  0.0000    0.0000  48.559    9.3434  ?       ?       198.461 19.763  0.000000       19.76299 
1 1 1 -13 2   18 o 585.943 22.868  422.688   32.287  419.460   46.047  425.810   45.285  577.542 33.164  582.487 32.329  -4.945007      46.31443 
1 1 1 -13 2   19 o 205.509 13.640  51.595    6.7289  57.532    10.927  47.968    8.5405  215.306 21.300  197.204 18.142  18.10172       27.97871 
1 1 1 -13 2   20 o 266.217 16.273  86.984    10.409  84.532    14.085  89.934    15.450  260.435 22.626  268.119 24.126  -7.684113      33.07581 
1 1 1 -13 2   21 o 236.535 24.806  70.641    13.955  70.641    13.955  0.0000    0.0000  236.535 24.806  ?       ?       0.000000       24.80597 
1 1 1 -13 2   22 o 196.335 15.120  47.509    7.1115  52.513    11.607  44.502    8.9981  203.403 24.105  188.500 20.081  14.90314       31.37368 
1 1 1 -13 2   23 o 160.902 17.416  32.334    6.6575  31.201    12.537  32.778    7.8569  151.076 35.052  160.936 20.700  -9.860733      40.70779 
1 1 1 -13 2   24 o 275.755 17.701  94.763    11.722  91.690    23.662  95.762    13.495  256.247 39.517  275.802 20.411  -19.55484      44.47729 
1 1 1 -13 2   25 o 91.828  24.162  11.199    5.4281  17.326    10.039  8.6677    6.4527  111.760 34.099  82.638  27.575  29.12264       43.85347 
1 1 1 -13 2   26 o 60.357  23.581  3.2034    4.9740  1.1186    9.9955  3.8896    5.7345  72.345  31.264  65.072  25.349  7.273682       40.24991 
1 1 1 -13 2   27 o 205.511 27.216  56.835    13.172  56.835    13.172  0.0000    0.0000  205.511 27.216  ?       ?       0.000000       27.21630 
1 1 1 -13 2   28 o 122.022 19.893  19.416    5.6587  18.377    10.281  19.868    6.7776  112.215 34.558  121.575 23.944  -9.359306      42.04274 
1 1 1 -13 3   1  o 347.554 13.738  146.318   11.504  135.885   15.065  160.912   17.818  334.401 18.735  363.779 20.370  -29.37851      27.67578 
1 1 1 -13 3   2  o 597.211 22.283  433.272   32.071  352.176   42.115  545.219   49.482  536.304 32.682  668.208 30.755  -131.9033      44.87795 
1 1 1 -13 3   3  o 667.502 32.082  544.573   51.550  0.0000    0.0000  544.573   51.550  ?       ?       667.502 32.082  0.000000       32.08247 
1 1 1 -13 3   4  o 674.116 24.237  552.469   39.380  549.081   60.503  554.959   51.872  668.718 37.628  673.875 31.975  -5.157288      49.37883 
1 1 1 -13 3   5  o 533.288 23.697  345.942   30.434  339.717   38.996  355.641   48.675  527.076 30.780  537.617 37.742  -10.54187      48.70135 
1 1 1 -13 3   6  o 827.544 40.130  842.747   79.935  872.772   113.205 812.891   112.887 834.472 56.525  804.136 58.549  30.33569       81.38261 
1 1 1 -13 3   7  o 109.279 25.577  15.101    6.6277  15.101    6.6277  0.0000    0.0000  109.279 25.577  ?       ?       0.000000       25.57663 
1 1 1 -13 3   8  o 588.030 18.359  419.505   26.031  421.672   31.876  415.166   45.103  588.815 22.465  581.946 32.229  6.869141       39.28561 
1 1 1 -13 3   9  o 619.130 22.432  466.365   33.475  477.802   44.185  450.957   51.284  624.953 29.368  605.330 35.245  19.62366       45.87634 
1 1 1 -13 3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 3   12 o 187.430 10.842  42.628    4.8849  41.546    7.0467  43.629    6.7778  184.456 15.981  189.186 14.961  -4.730331      21.89165 
1 1 1 -13 3   13 o 693.492 29.997  590.894   50.104  619.724   65.127  549.086   78.427  706.365 38.334  658.478 49.701  47.88635       62.76642 
1 1 1 -13 3   14 o 665.830 26.333  543.395   42.247  541.690   51.767  546.795   73.099  662.178 32.481  657.617 46.339  4.560974       56.58923 
1 1 1 -13 3   15 o 361.232 20.116  159.478   17.474  157.796   25.121  161.055   24.321  356.834 29.422  360.919 28.134  -4.084564      40.70840 
1 1 1 -13 3   16 o 494.931 21.441  299.992   25.559  295.571   40.504  302.918   32.947  485.648 34.776  494.995 27.680  -9.346802      44.44724 
1 1 1 -13 3   17 o 60.811  21.450  3.9800    3.9193  1.9221    9.1131  4.4470    4.3414  74.164  30.840  64.105  22.578  10.05882       38.22131 
1 1 1 -13 3   18 o 122.022 16.751  18.493    4.8045  16.227    8.1180  19.715    5.9606  112.072 29.577  125.271 20.411  -13.19880      35.93618 
1 1 1 -13 3   19 o 389.784 14.555  185.412   13.673  189.450   20.033  181.891   18.709  391.621 21.268  384.119 20.246  7.502655       29.36331 
1 1 1 -13 3   20 o 189.222 18.204  44.377    8.2137  44.377    8.2137  0.0000    0.0000  189.222 18.204  ?       ?       0.000000       18.20437 
1 1 1 -13 3   21 o 329.310 13.516  132.607   10.723  125.899   15.667  138.518   14.707  318.213 20.502  334.829 18.263  -16.61621      27.45679 
1 1 1 -13 3   22 o 221.117 13.877  60.060    7.3704  68.751    11.673  54.298    9.5045  234.181 20.865  208.577 19.086  25.60353       28.27801 
1 1 1 -13 3   23 o 70.322  25.420  5.4456    5.5385  0.0000    0.0000  5.4456    5.5385  ?       ?       70.322  25.420  0.000000       25.41959 
1 1 1 -13 3   24 o 177.097 13.906  38.798    5.8980  49.552    10.093  33.222    7.2681  197.161 21.555  162.098 18.928  35.06340       28.68576 
1 1 1 -13 3   25 o 317.834 17.190  126.329   13.141  118.130   23.383  130.115   15.887  293.529 33.601  320.126 20.667  -26.59772      39.44799 
1 1 1 -13 3   26 f 113.822 34.987  18.508    10.544  18.508    10.544  0.0000    0.0000  113.822 34.987  ?       ?       0.000000       34.98699 
1 1 1 -13 3   27 o 133.230 20.097  23.059    6.2634  24.951    11.206  22.199    7.5534  130.506 34.892  128.165 25.310  2.341034       43.10542 
1 1 1 -13 4   1  o 458.120 17.222  254.440   19.014  208.197   26.790  301.376   26.990  412.951 27.020  497.921 22.511  -84.97006      35.16882 
1 1 1 -13 4   2  o 98.612  16.059  12.070    3.6918  12.042    7.9173  12.078    4.1732  99.280  30.280  98.309  18.255  0.9716644      35.35694 
1 1 1 -13 4   3  o 774.875 43.227  740.335   80.546  0.0000    0.0000  740.335   80.546  ?       ?       774.875 43.227  0.000000       43.22709 
1 1 1 -13 4   4  o 1222.37 51.828  1855.80   152.602 1878.99   196.345 1820.43   242.519 1218.62 66.996  1182.56 85.524  36.06384       108.6406 
1 1 1 -13 4   5  o 290.774 12.316  102.407   8.6264  100.596   11.352  104.882   13.270  287.807 16.406  293.621 18.820  -5.813629      24.96652 
1 1 1 -13 4   6  o 661.092 31.939  534.759   50.825  534.759   50.825  0.0000    0.0000  661.092 31.939  ?       ?       0.000000       31.93915 
1 1 1 -13 4   7  o 335.186 18.336  136.562   14.781  176.942   21.183  98.245    20.635  380.963 23.141  282.085 30.800  98.87793       38.52402 
1 1 1 -13 4   8  o 292.393 17.320  103.955   12.171  101.391   17.412  106.406   17.021  287.554 25.341  294.841 24.122  -7.287079      34.98607 
1 1 1 -13 4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 4   11 o 357.810 17.269  155.622   14.874  160.031   19.191  148.990   23.538  362.073 22.059  348.052 28.255  14.02106       35.84592 
1 1 1 -13 4   12 o 706.438 40.827  621.462   69.334  620.843   85.169  622.678   119.385 700.326 50.717  684.560 73.380  15.76611       89.20142 
1 1 1 -13 4   13 o 979.304 48.098  1211.20   113.370 1211.20   113.370 0.0000    0.0000  979.304 48.098  ?       ?       0.000000       48.09829 
1 1 1 -13 4   14 o 193.872 12.684  45.723    5.9041  51.693    8.9100  41.051    7.8832  205.416 18.153  182.884 18.091  22.53247       25.62866 
1 1 1 -13 4   15 o 392.313 16.854  187.487   15.926  173.888   22.439  201.290   22.607  375.770 24.874  404.906 23.224  -29.13657      34.03031 
1 1 1 -13 4   16 o 164.302 18.721  33.346    7.2935  0.0000    0.0000  33.346    7.2935  ?       ?       164.302 18.721  0.000000       18.72062 
1 1 1 -13 4   17 o 424.415 27.207  224.005   27.731  221.743   34.000  228.501   47.927  418.901 33.909  415.792 48.665  3.108917       59.31323 
1 1 1 -13 4   18 o 44.355  19.034  -0.1772   3.6550  2.7807    5.3243  -2.8133   5.0264  61.717  24.312  46.055  20.889  15.66199       32.05332 
1 1 1 -13 4   19 o 141.839 24.473  25.658    8.0777  25.658    8.0777  0.0000    0.0000  141.839 24.473  ?       ?       0.000000       24.47315 
1 1 1 -13 4   20 o 417.082 17.634  214.155   17.716  223.547   26.168  206.208   24.072  421.508 25.839  405.482 24.707  16.02615       35.75036 
1 1 1 -13 4   21 o 250.046 14.147  76.713    8.5053  75.163    13.411  77.757    11.001  244.293 23.010  250.389 18.325  -6.095795      29.41535 
1 1 1 -13 4   22 o 149.558 20.846  28.384    7.3224  0.0000    0.0000  28.384    7.3224  ?       ?       149.558 20.846  0.000000       20.84561 
1 1 1 -13 4   23 o 338.072 16.103  141.499   13.105  144.411   18.967  138.838   18.129  336.889 23.466  330.740 22.844  6.149078       32.74953 
1 1 1 -13 4   24 o 107.956 19.916  15.065    4.9995  14.621    7.8996  15.362    6.4573  103.711 29.908  107.258 25.342  -3.547447      39.20095 
1 1 1 -13 4   25 f 42.121  20.738  -14.6145  7.4467  -14.6145  7.4467  0.0000    0.0000  42.121  20.738  ?       ?       0.000000       20.73791 
1 1 1 -13 4   26 o 166.905 18.042  35.452    7.1547  34.750    11.548  35.890    9.1148  157.510 31.471  165.093 23.534  -7.582596      39.29681 
1 1 1 -13 4   27 o 142.267 19.623  26.160    6.5605  29.281    11.188  24.524    8.0993  142.783 33.101  134.553 25.872  8.229752       42.01241 
1 1 1 -13 5   1  f 489.452 18.448  290.547   21.761  177.134   33.059  377.256   28.906  378.915 36.593  557.376 21.522  -178.4606      42.45266 
1 1 1 -13 5   2  o 411.084 31.045  207.070   30.583  0.0000    0.0000  207.070   30.583  ?       ?       411.084 31.045  0.000000       31.04545 
1 1 1 -13 5   3  o 693.955 27.142  586.519   45.386  594.107   64.227  578.951   64.144  695.370 38.407  686.270 38.874  9.100342       54.64687 
1 1 1 -13 5   4  o 568.090 19.387  391.562   26.551  404.446   37.581  378.723   37.516  575.987 27.101  557.146 27.981  18.84082       38.95414 
1 1 1 -13 5   5  o 312.474 20.307  118.893   15.236  118.893   15.236  0.0000    0.0000  312.474 20.307  ?       ?       0.000000       20.30710 
1 1 1 -13 5   6  o 84.442  14.468  8.8707    2.8434  13.035    4.4125  5.9132    3.7185  102.144 18.577  69.406  20.660  32.73774       27.78438 
1 1 1 -13 5   7  o 176.208 10.289  37.657    4.3580  37.170    6.1287  38.156    6.1981  174.630 14.672  176.952 14.639  -2.322021      20.72653 
1 1 1 -13 5   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 5   10 o 502.800 20.614  307.651   24.969  311.938   35.442  303.427   35.183  504.256 29.238  497.252 29.439  7.004272       41.49171 
1 1 1 -13 5   11 o 558.244 21.908  379.745   29.469  373.229   41.657  386.273   41.693  550.691 31.464  560.438 30.934  -9.746948      44.12367 
1 1 1 -13 5   12 o 283.249 20.600  98.104    13.991  98.104    13.991  0.0000    0.0000  283.249 20.600  ?       ?       0.000000       20.59997 
1 1 1 -13 5   13 o 182.648 12.260  40.576    5.3748  46.246    8.4765  36.763    6.9508  194.215 18.294  173.202 16.835  21.01332       24.86104 
1 1 1 -13 5   14 o 148.747 11.387  26.948    4.0581  25.446    5.5808  28.633    5.9116  143.812 16.365  152.671 16.290  -8.858627      23.09037 
1 1 1 -13 5   15 o 416.746 24.572  214.004   24.613  0.0000    0.0000  214.004   24.613  ?       ?       416.746 24.572  0.000000       24.57219 
1 1 1 -13 5   16 o 470.625 22.326  272.426   25.295  259.922   32.422  291.873   40.435  456.484 29.579  480.749 35.080  -24.26505      45.88611 
1 1 1 -13 5   17 o 229.761 11.099  64.180    6.1384  60.517    8.6941  67.821    8.6680  222.163 16.323  235.460 15.332  -13.29701      22.39461 
1 1 1 -13 5   18 o 233.786 21.167  67.871    11.818  67.871    11.818  0.0000    0.0000  233.786 21.167  ?       ?       0.000000       21.16748 
1 1 1 -13 5   19 o 444.500 16.527  242.406   17.704  234.785   25.342  249.671   24.743  433.409 24.317  447.798 22.964  -14.38864      33.44672 
1 1 1 -13 5   20 o 161.634 15.035  32.247    5.7998  35.061    8.7119  30.007    7.7726  166.539 22.222  154.107 21.474  12.43135       30.90205 
1 1 1 -13 5   21 o 245.315 24.389  76.411    14.253  0.0000    0.0000  76.411    14.253  ?       ?       245.315 24.389  0.000000       24.38888 
1 1 1 -13 5   22 o 180.996 17.240  40.871    7.4425  62.401    11.962  27.274    9.5065  221.607 22.678  143.380 28.468  78.22682       36.39651 
1 1 1 -13 5   23 o 257.379 16.789  82.501    10.375  70.607    13.819  97.871    15.708  233.765 24.867  276.300 23.780  -42.53442      34.40697 
1 1 1 -13 5   24 o 108.947 26.499  16.003    6.9021  16.003    6.9021  0.0000    0.0000  108.947 26.499  ?       ?       0.000000       26.49919 
1 1 1 -13 5   25 o 234.319 12.262  67.711    6.9123  70.765    10.766  65.569    9.0163  236.101 19.048  228.655 16.443  7.446274       25.16368 
1 1 1 -13 5   26 o 182.773 13.398  41.527    5.8709  35.433    9.9389  44.792    7.2759  162.298 26.262  188.662 16.129  -26.36372      30.81946 
1 1 1 -13 6   1  o 343.008 21.361  143.211   17.601  0.0000    0.0000  143.211   17.601  ?       ?       343.008 21.361  0.000000       21.36053 
1 1 1 -13 6   2  o 1064.51 35.566  1387.06   91.275  1305.22   129.036 1469.01   129.128 1024.36 52.350  1088.70 49.256  -64.34131      71.87959 
1 1 1 -13 6   3  o 742.807 32.650  674.839   58.409  702.889   93.282  656.749   74.912  750.824 51.778  729.386 42.729  21.43854       67.13240 
1 1 1 -13 6   4  o 335.112 20.280  136.671   16.331  136.671   16.331  0.0000    0.0000  335.112 20.280  ?       ?       0.000000       20.28026 
1 1 1 -13 6   5  f 607.529 24.506  449.401   35.870  517.672   46.067  344.265   57.167  650.920 29.390  525.854 45.476  125.0662       54.14705 
1 1 1 -13 6   6  o 725.958 32.819  646.026   57.371  702.747   91.786  609.656   73.498  749.280 51.045  701.080 43.640  48.20026       67.15685 
1 1 1 -13 6   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 6   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 6   9  o 608.791 22.524  451.395   33.048  465.713   50.809  440.896   43.509  614.803 34.368  599.555 30.155  15.24750       45.72226 
1 1 1 -13 6   10 o 52.900  19.731  2.5689    3.3791  1.4482    4.7397  3.7273    4.8188  55.451  22.560  63.316  23.573  -7.864971      32.62864 
1 1 1 -13 6   11 o 453.657 34.556  255.101   37.562  255.101   37.562  0.0000    0.0000  453.657 34.556  ?       ?       0.000000       34.55577 
1 1 1 -13 6   12 o 335.842 15.394  137.084   12.448  124.004   17.484  150.530   17.727  318.032 22.925  350.960 21.018  -32.92850      31.10157 
1 1 1 -13 6   13 o 270.845 12.383  89.053    8.0754  90.061    10.657  87.693    12.376  271.818 16.314  267.691 19.279  4.127319       25.25534 
1 1 1 -13 6   14 o 194.059 15.783  46.067    7.3308  0.0000    0.0000  46.067    7.3308  ?       ?       194.059 15.783  0.000000       15.78337 
1 1 1 -13 6   15 o 133.050 14.033  21.738    4.4399  20.398    5.9791  23.385    6.6290  127.692 20.055  136.767 20.725  -9.075180      28.84004 
1 1 1 -13 6   16 f 138.030 13.014  23.345    4.2857  21.300    5.4865  26.546    6.8641  130.903 17.823  145.911 20.012  -15.00797      26.79836 
1 1 1 -13 6   17 o 164.092 22.300  33.779    8.6060  33.779    8.6060  0.0000    0.0000  164.092 22.300  ?       ?       0.000000       22.30026 
1 1 1 -13 6   18 o 146.183 14.634  26.335    5.0953  23.239    7.0797  29.662    7.3389  135.320 22.457  153.885 20.244  -18.56520      30.23533 
1 1 1 -13 6   19 o 368.514 21.495  168.953   19.041  163.669   27.180  174.045   26.682  356.413 31.926  368.788 30.233  -12.37527      43.96905 
1 1 1 -13 6   20 o 186.816 39.429  47.936    17.224  0.0000    0.0000  47.936    17.224  ?       ?       186.816 39.429  0.000000       39.42932 
1 1 1 -13 6   21 o 171.675 13.022  36.252    5.3567  31.251    8.2221  39.939    7.0609  156.436 22.410  179.269 16.500  -22.83275      27.82854 
1 1 1 -13 6   22 o 315.067 13.253  121.976   10.058  124.521   14.882  119.837   13.647  315.048 19.664  309.814 18.327  5.234558       26.88028 
1 1 1 -13 6   23 o 64.482  28.237  -0.5524   8.3825  -0.5524   8.3825  0.0000    0.0000  64.482  28.237  ?       ?       0.000000       28.23689 
1 1 1 -13 6   24 o 172.865 17.799  37.765    7.3220  40.241    11.700  36.172    9.3875  172.455 29.138  166.141 24.108  6.313293       37.81796 
1 1 1 -13 6   25 o 72.497  24.667  6.5599    5.1629  1.1743    8.2318  10.052    6.6287  66.513  28.554  86.827  27.890  -20.31475      39.91477 
1 1 1 -13 7   1  o 431.833 18.046  226.260   18.772  227.681   33.602  225.616   22.634  430.728 32.554  430.705 21.838  0.2313232E-01  39.20043 
1 1 1 -13 7   2  o 461.369 19.090  258.400   21.218  257.213   29.990  259.589   30.024  458.987 27.186  461.128 27.088  -2.140839      38.37782 
1 1 1 -13 7   3  o 618.728 37.119  470.917   55.192  470.917   55.192  0.0000    0.0000  618.728 37.119  ?       ?       0.000000       37.11930 
1 1 1 -13 7   4  o 331.376 14.753  133.159   11.773  129.903   14.252  140.158   20.893  326.909 18.129  338.455 25.763  -11.54630      31.50173 
1 1 1 -13 7   5  o 274.248 16.687  91.441    10.996  96.463    15.107  85.783    16.036  280.916 22.462  264.312 25.445  16.60379       33.94094 
1 1 1 -13 7   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 7   7  o 1003.76 71.551  1308.30   172.253 0.0000    0.0000  1308.30   172.253 ?       ?       1003.76 71.551  0.000000       71.55064 
1 1 1 -13 7   8  o 618.036 27.232  467.038   40.533  492.207   52.004  428.084   64.697  632.203 34.200  584.649 46.211  47.55408       57.49008 
1 1 1 -13 7   9  o 779.359 30.758  745.451   57.759  750.231   81.772  740.691   81.595  775.336 43.864  770.263 44.062  5.073303       62.17290 
1 1 1 -13 7   10 o 251.040 19.007  76.987    11.434  76.987    11.434  0.0000    0.0000  251.040 19.007  ?       ?       0.000000       19.00673 
1 1 1 -13 7   11 o 87.419  19.828  9.6630    4.0880  16.230    5.6633  2.5186    5.9071  113.622 21.431  63.752  25.449  49.86990       33.27059 
1 1 1 -13 7   12 o 376.881 16.428  172.837   14.912  161.324   21.074  184.383   21.104  362.374 24.227  387.926 22.632  -25.55212      33.15383 
1 1 1 -13 7   13 o 763.579 38.042  732.699   69.908  0.0000    0.0000  732.699   69.908  ?       ?       763.579 38.042  0.000000       38.04177 
1 1 1 -13 7   14 o 144.596 13.932  25.622    4.8035  30.911    6.6094  19.701    6.9933  158.317 17.589  124.607 24.118  33.70935       29.85064 
1 1 1 -13 7   15 o 405.206 22.210  202.282   21.644  183.522   30.653  220.934   30.565  380.924 33.678  419.932 30.353  -39.00742      45.33817 
1 1 1 -13 7   16 o 240.591 17.190  71.090    9.9188  71.090    9.9188  0.0000    0.0000  240.591 17.190  ?       ?       0.000000       17.18972 
1 1 1 -13 7   17 f 292.871 17.286  105.428   12.168  106.211   15.016  103.931   20.764  292.575 21.408  285.435 30.610  7.140045       37.35286 
1 1 1 -13 7   18 o 63.090  24.823  3.0378    5.5449  2.0762    7.3041  4.3457    8.5185  67.231  27.752  76.708  30.580  -9.476593      41.29530 
1 1 1 -13 7   19 o 181.074 20.312  41.103    8.7265  0.0000    0.0000  41.103    8.7265  ?       ?       181.074 20.312  0.000000       20.31161 
1 1 1 -13 7   20 o 58.618  22.810  2.8466    4.6388  4.5800    6.2207  0.6753    6.9622  69.686  26.597  62.264  26.482  7.422371       37.53229 
1 1 1 -13 7   21 o 141.249 19.971  25.356    6.6204  39.193    9.9117  14.210    8.8959  174.390 24.193  103.352 32.199  71.03846       40.27511 
1 1 1 -13 7   22 o 54.758  23.261  0.5898    5.3605  2.0973    7.9214  -0.6837   7.2808  68.270  28.598  60.145  26.327  8.124916       38.87113 
1 1 1 -13 7   23 o 100.341 26.453  13.573    6.4979  12.532    7.4061  17.054    13.542  96.398  29.263  111.676 39.824  -15.27791      49.41908 
1 1 1 -13 7   24 o 179.237 13.825  39.943    5.9361  38.738    9.0016  40.870    7.8964  172.708 22.094  179.299 18.508  -6.591125      28.82161 
1 1 1 -13 8   1  o 259.917 12.158  81.862    7.6082  78.336    11.838  84.343    9.9306  253.468 19.495  263.508 15.681  -10.03989      25.01903 
1 1 1 -13 8   2  o 69.599  20.639  5.9536    3.7163  3.5544    5.6408  7.7936    4.9399  65.952  25.288  79.677  23.836  -13.72576      34.75124 
1 1 1 -13 8   3  o 332.100 27.646  135.275   21.965  135.275   21.965  0.0000    0.0000  332.100 27.646  ?       ?       0.000000       27.64622 
1 1 1 -13 8   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 8   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 8   6  o 638.249 36.668  502.545   56.264  0.0000    0.0000  502.545   56.264  ?       ?       638.249 36.668  0.000000       36.66819 
1 1 1 -13 8   7  o 316.663 14.451  121.671   11.018  124.202   15.630  119.171   15.535  319.141 20.393  312.534 20.706  6.606415       29.06217 
1 1 1 -13 8   8  o 590.781 26.237  426.774   37.329  413.335   59.647  435.426   47.859  575.105 43.277  594.380 33.488  -19.27454      54.72045 
1 1 1 -13 8   9  o 395.403 20.714  190.655   19.704  190.655   19.704  0.0000    0.0000  395.403 20.714  ?       ?       0.000000       20.71368 
1 1 1 -13 8   10 o 135.040 14.030  22.333    4.5074  23.088    5.8129  21.194    7.1381  136.702 18.054  129.841 23.642  6.861588       29.74740 
1 1 1 -13 8   11 o 277.364 17.695  93.893    11.787  89.339    16.659  98.460    16.680  268.808 25.993  282.625 24.694  -13.81680      35.85266 
1 1 1 -13 8   12 o 152.062 17.873  28.523    6.4362  0.0000    0.0000  28.523    6.4362  ?       ?       152.062 17.873  0.000000       17.87270 
1 1 1 -13 8   13 o 647.626 28.523  519.760   44.488  548.397   57.152  475.728   70.868  660.252 35.990  604.526 48.976  55.72656       60.77810 
1 1 1 -13 8   14 o 688.467 35.152  598.217   58.233  600.563   82.462  595.883   82.247  673.870 51.067  671.140 51.146  2.730225       72.27541 
1 1 1 -13 8   15 o 108.788 18.918  14.895    4.7883  14.870    6.2395  14.930    7.4682  107.613 24.560  107.527 28.365  0.8592987E-01  37.51968 
1 1 1 -13 8   16 o 213.356 25.163  57.324    12.712  57.324    12.712  0.0000    0.0000  213.356 25.163  ?       ?       0.000000       25.16346 
1 1 1 -13 8   17 o 433.957 21.529  233.650   22.485  221.060   28.777  253.384   36.029  417.708 28.711  443.273 33.924  -25.56442      44.44283 
1 1 1 -13 8   18 o 406.615 18.117  204.050   17.740  207.471   30.919  202.372   21.660  400.725 32.231  402.637 22.371  -1.911957      39.23394 
1 1 1 -13 8   19 o 75.873  25.755  6.8748    5.6277  5.0358    7.9258  8.7448    7.9922  76.126  29.760  86.507  30.619  -10.38066      42.69868 
1 1 1 -13 8   20 o 81.143  24.781  8.4398    5.3004  9.4604    6.9062  6.9768    8.2682  86.655  28.514  81.684  30.781  4.970276       41.95872 
1 1 1 -13 8   21 o 520.513 20.470  340.770   25.673  341.772   33.693  339.383   39.645  513.352 27.284  503.956 32.762  9.395905       42.63501 
1 1 1 -13 8   22 o 134.979 26.432  24.296    8.3052  24.296    8.3052  0.0000    0.0000  134.979 26.432  ?       ?       0.000000       26.43217 
1 1 1 -13 8   23 o 180.277 18.302  41.204    7.8554  43.515    11.809  39.371    10.521  179.814 28.124  172.072 26.147  7.741806       38.40050 
1 1 1 -13 8   24 o 57.465  25.245  -0.6520   6.7491  0.0000    0.0000  -0.6520   6.7491  ?       ?       57.465  25.245  0.000000       25.24526 
1 1 1 -13 9   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -13 9   4  f 336.341 13.171  137.083   10.674  138.077   15.152  136.104   15.040  336.904 18.702  334.481 18.699  2.422821       26.44673 
1 1 1 -13 9   5  o 380.637 23.498  176.915   21.488  0.0000    0.0000  176.915   21.488  ?       ?       380.637 23.498  0.000000       23.49777 
1 1 1 -13 9   6  o 167.419 11.611  34.065    4.6641  35.188    6.4986  32.872    6.6980  169.657 16.057  163.768 17.197  5.889679       23.52805 
1 1 1 -13 9   7  o 201.508 13.433  49.375    6.4976  48.425    8.8088  50.510    9.6229  198.887 18.560  202.953 19.895  -4.066849      27.20797 
1 1 1 -13 9   8  o 370.632 20.002  167.468   17.832  167.468   17.832  0.0000    0.0000  370.632 20.002  ?       ?       0.000000       20.00219 
1 1 1 -13 9   9  o 336.534 13.889  137.465   11.260  146.581   14.853  125.145   17.267  346.937 17.792  319.614 22.522  27.32309       28.70201 
1 1 1 -13 9   10 o 206.648 16.477  52.188    8.1521  59.089    11.401  44.969    11.661  219.014 21.854  189.852 26.134  29.16235       34.06681 
1 1 1 -13 9   11 o 232.816 16.498  66.220    9.2131  0.0000    0.0000  66.220    9.2131  ?       ?       232.816 16.498  0.000000       16.49813 
1 1 1 -13 9   12 o 243.795 15.149  72.515    8.8725  67.626    11.259  80.525    14.412  234.442 20.086  255.096 23.671  -20.65335      31.04449 
1 1 1 -13 9   13 o 322.622 19.232  127.676   14.912  118.444   21.022  137.025   21.155  307.716 28.626  331.903 26.624  -24.18723      39.09310 
1 1 1 -13 9   14 o 309.760 13.266  116.850   9.8980  118.438   13.752  115.143   14.257  310.608 18.422  305.963 19.401  4.645172       26.75398 
1 1 1 -13 9   15 o 111.156 29.805  16.073    8.1618  16.073    8.1618  0.0000    0.0000  111.156 29.805  ?       ?       0.000000       29.80511 
1 1 1 -13 9   16 o 212.064 13.598  55.042    6.9253  55.017    8.6829  55.084    11.481  211.160 17.181  209.493 23.082  1.666840       28.77396 
1 1 1 -13 9   17 o 485.029 20.923  292.005   24.443  308.548   34.590  275.505   34.545  492.252 29.238  463.532 31.048  28.71985       42.64757 
1 1 1 -13 9   18 o 71.185  28.019  4.1151    7.0668  0.0000    0.0000  4.1151    7.0668  ?       ?       71.185  28.019  0.000000       28.01911 
1 1 1 -13 9   19 o 307.663 16.048  116.921   11.879  109.022   16.287  125.900   17.363  293.465 23.176  315.617 22.944  -22.15256      32.61196 
1 1 1 -13 9   20 o 150.163 16.663  28.233    5.9392  31.834    8.1384  24.130    8.6870  157.590 21.989  134.602 27.658  22.98874       35.33374 
1 1 1 -13 9   21 o 122.284 27.054  20.061    7.7753  20.061    7.7753  0.0000    0.0000  122.284 27.054  ?       ?       0.000000       27.05447 
1 1 1 -13 9   22 o 250.755 15.819  78.409    9.5278  71.763    12.971  86.197    14.041  235.649 23.096  258.694 22.712  -23.04539      32.39242 
1 1 1 -13 9   23 o 128.599 24.370  22.022    7.2893  29.354    10.818  15.926    9.8650  144.727 31.829  106.518 34.004  38.20912       46.57675 
1 1 1 -13 10  1  o 449.818 23.016  246.537   24.912  246.537   24.912  0.0000    0.0000  449.818 23.016  ?       ?       0.000000       23.01614 
1 1 1 -13 10  2  o 165.732 13.980  33.477    5.5413  51.289    8.6934  21.287    7.1917  204.942 17.745  130.325 23.731  74.61662       29.63200 
1 1 1 -13 10  3  o 191.705 12.948  44.667    5.9575  45.307    8.0411  43.887    8.8701  192.547 17.489  189.161 19.712  3.385223       26.35160 
1 1 1 -13 10  4  o 700.386 39.995  607.714   67.346  0.0000    0.0000  607.714   67.346  ?       ?       700.386 39.995  0.000000       39.99489 
1 1 1 -13 10  5  o 815.591 27.647  813.311   54.358  850.499   76.893  776.157   76.856  829.132 38.519  791.038 40.377  38.09344       55.80345 
1 1 1 -13 10  6  o 420.748 16.351  214.960   16.577  226.569   21.831  199.149   25.476  431.159 21.036  403.042 26.326  28.11713       33.69848 
1 1 1 -13 10  7  o 433.311 27.701  230.687   28.827  230.687   28.827  0.0000    0.0000  433.311 27.701  ?       ?       0.000000       27.70105 
1 1 1 -13 10  8  f 397.281 21.315  192.811   20.369  195.687   23.210  183.170   42.494  399.568 24.173  378.428 47.560  21.13950       53.35068 
1 1 1 -13 10  9  o 136.624 18.110  23.090    5.8266  24.203    8.1620  21.932    8.3202  138.498 25.344  131.353 27.135  7.145309       37.13023 
1 1 1 -13 10  10 o 183.574 14.796  41.175    6.5020  40.809    12.365  41.315    7.6441  179.613 29.541  183.454 17.470  -3.841263      34.32014 
1 1 1 -13 10  11 o 439.409 27.689  239.333   29.224  233.990   50.109  242.088   35.977  422.293 50.127  438.952 34.219  -16.65912      60.69286 
1 1 1 -13 10  12 o 302.546 14.747  111.576   10.739  116.443   15.336  106.893   15.043  307.645 20.770  294.557 21.298  13.08777       29.74863 
1 1 1 -13 10  13 o 503.380 18.303  310.343   22.206  335.361   31.322  285.060   31.487  520.090 25.019  478.150 27.391  41.94009       37.09742 
1 1 1 -13 10  14 o 150.779 28.494  29.310    9.9922  29.310    9.9922  0.0000    0.0000  150.779 28.494  ?       ?       0.000000       28.49372 
1 1 1 -13 10  15 o 278.333 12.675  94.496    8.4950  100.997   12.254  88.480    11.787  286.346 17.814  267.781 18.344  18.56491       25.57002 
1 1 1 -13 10  16 o 142.475 15.921  25.165    5.3828  23.791    7.9556  26.325    7.3101  135.911 25.173  144.223 21.664  -8.311539      33.21099 
1 1 1 -13 10  17 o 221.755 23.227  62.123    12.251  0.0000    0.0000  62.123    12.251  ?       ?       221.755 23.227  0.000000       23.22704 
1 1 1 -13 10  18 o 290.934 15.079  104.248   10.555  95.768    14.761  113.121   15.099  275.533 22.383  300.368 20.953  -24.83545      30.65996 
1 1 1 -13 10  19 o 111.404 18.838  15.841    4.8862  15.969    7.1419  15.728    6.6996  109.396 27.166  108.890 25.870  0.5061798      37.51301 
1 1 1 -13 10  20 o 246.994 21.658  77.607    12.784  77.607    12.784  0.0000    0.0000  246.994 21.658  ?       ?       0.000000       21.65787 
1 1 1 -13 10  21 o 234.840 15.113  68.543    8.5228  58.977    11.703  79.347    12.437  213.728 23.044  249.618 20.827  -35.88982      31.06095 
1 1 1 -13 10  22 f 78.337  24.658  7.9890    5.2031  5.8736    6.9544  10.679    7.8419  74.229  28.171  90.143  30.403  -15.91347      41.44834 
1 1 1 -13 11  1  o 254.211 17.127  78.673    10.450  130.561   17.742  51.109    12.931  326.964 22.615  203.015 27.056  123.9492       35.26302 
1 1 1 -13 11  2  o 426.094 16.949  220.405   17.400  229.736   22.941  207.765   26.700  434.215 21.955  411.868 27.000  22.34641       34.80018 
1 1 1 -13 11  3  o 677.121 49.482  576.490   80.332  0.0000    0.0000  576.490   80.332  ?       ?       677.121 49.482  0.000000       49.48233 
1 1 1 -13 11  4  o 584.831 21.656  416.509   30.524  414.463   40.224  419.288   46.866  581.462 28.743  583.286 33.421  -1.823975      44.08126 
1 1 1 -13 11  5  o 328.210 17.406  131.069   13.742  125.540   17.549  139.836   22.098  320.269 22.846  337.130 27.386  -16.86154      35.66397 
1 1 1 -13 11  6  o 356.362 16.113  154.354   13.827  154.194   19.579  154.512   19.530  354.929 22.972  355.313 22.890  -0.3845215     32.42936 
1 1 1 -13 11  7  o 502.545 29.171  311.297   35.240  311.297   35.240  0.0000    0.0000  502.545 29.171  ?       ?       0.000000       29.17099 
1 1 1 -13 11  8  o 538.032 27.755  356.745   35.930  340.232   50.793  373.284   50.833  519.253 40.846  545.110 38.881  -25.85712      56.39304 
1 1 1 -13 11  9  o 79.027  20.165  7.9122    3.8593  5.6807    6.0006  9.4864    5.0399  73.706  26.483  86.581  23.510  -12.87531      35.41283 
1 1 1 -13 11  10 o 159.559 20.446  31.611    7.6955  0.0000    0.0000  31.611    7.6955  ?       ?       159.559 20.446  0.000000       20.44639 
1 1 1 -13 11  11 o 170.861 14.820  35.769    6.0528  36.807    8.7257  34.806    8.4034  171.979 21.483  167.212 21.299  4.767090       30.25196 
1 1 1 -13 11  12 o 225.665 12.791  62.069    6.9400  65.742    9.9994  58.655    9.6398  231.192 18.058  218.201 18.473  12.99046       25.83285 
1 1 1 -13 11  13 o 109.638 29.265  15.610    7.8909  15.610    7.8909  0.0000    0.0000  109.638 29.265  ?       ?       0.000000       29.26538 
1 1 1 -13 11  14 o 75.925  25.353  6.8552    5.4543  10.350    6.7831  0.4611    9.1748  90.639  28.097  70.820  30.268  19.81921       41.29922 
1 1 1 -13 11  15 o 255.007 15.399  79.863    9.4360  84.513    13.386  75.271    13.303  260.288 21.493  245.072 22.744  15.21568       31.29325 
1 1 1 -13 11  16 o 63.835  25.145  3.1611    5.6951  0.0000    0.0000  3.1611    5.6951  ?       ?       63.835  25.145  0.000000       25.14487 
1 1 1 -13 11  17 o 147.497 14.669  26.942    5.1543  23.641    7.1460  30.520    7.4417  135.715 22.605  155.387 20.324  -19.67203      30.39772 
1 1 1 -13 11  18 o 207.490 14.882  53.233    7.4053  45.534    10.402  61.144    10.545  188.538 23.352  220.402 20.035  -31.86436      30.76920 
1 1 1 -13 11  19 o 235.973 20.751  70.512    11.702  70.512    11.702  0.0000    0.0000  235.973 20.751  ?       ?       0.000000       20.75118 
1 1 1 -13 11  20 o 85.351  21.200  9.5698    4.3486  5.5895    6.1485  13.554    6.1514  71.768  26.645  100.616 25.341  -28.84789      36.77113 
1 1 1 -13 11  21 o 121.131 19.924  18.966    5.6242  15.124    7.9521  22.811    7.9556  104.750 29.945  130.312 26.197  -25.56219      39.78652 
1 1 1 -13 12  1  o 807.398 35.673  803.415   69.364  771.881   88.978  852.267   110.748 785.376 47.144  819.300 56.333  -33.92395      73.45789 
1 1 1 -13 12  2  o 603.892 35.502  450.416   51.531  0.0000    0.0000  450.416   51.531  ?       ?       603.892 35.502  0.000000       35.50164 
1 1 1 -13 12  3  o 341.611 14.790  141.646   12.169  141.363   16.009  142.034   18.729  340.572 19.552  340.781 22.897  -0.2093506     30.10923 
1 1 1 -13 12  4  f 459.890 21.735  258.040   24.064  248.989   30.726  272.399   38.701  450.038 28.425  468.865 34.430  -18.82758      44.64775 
1 1 1 -13 12  5  o 223.870 14.206  60.982    7.6385  64.169    10.768  57.754    10.837  228.858 19.681  216.804 20.965  12.05376       28.75546 
1 1 1 -13 12  6  o 430.977 34.173  231.332   35.266  231.332   35.266  0.0000    0.0000  430.977 34.173  ?       ?       0.000000       34.17322 
1 1 1 -13 12  7  o 163.090 14.801  32.544    5.7642  33.415    8.3873  31.764    7.9352  164.043 21.710  160.005 21.052  4.037567       30.24142 
1 1 1 -13 12  8  o 114.968 17.701  16.460    4.7558  11.798    7.5239  19.562    6.1373  97.276  29.487  124.870 21.110  -27.59422      36.26469 
1 1 1 -13 12  9  o 360.545 24.584  160.578   21.271  0.0000    0.0000  160.578   21.271  ?       ?       360.545 24.584  0.000000       24.58434 
1 1 1 -13 12  10 o 485.920 20.763  289.882   24.301  293.983   34.458  285.824   34.277  485.223 29.556  478.269 29.834  6.954163       41.99530 
1 1 1 -13 12  11 o 276.779 18.903  94.235    12.555  87.292    17.916  100.935   17.600  263.152 28.663  284.216 25.935  -21.06409      38.65450 
1 1 1 -13 12  12 o 217.624 18.328  58.455    9.5402  58.455    9.5402  0.0000    0.0000  217.624 18.328  ?       ?       0.000000       18.32829 
1 1 1 -13 12  13 o 191.450 16.240  45.158    7.4355  47.484    9.3947  41.258    12.165  195.297 20.218  178.965 29.158  16.33171       35.48175 
1 1 1 -13 12  14 o 189.861 17.746  44.675    8.0401  44.475    10.193  45.004    13.080  187.822 22.956  186.230 30.119  1.592392       37.87023 
1 1 1 -13 12  15 o 458.248 29.623  269.120   32.597  0.0000    0.0000  269.120   32.597  ?       ?       458.248 29.623  0.000000       29.62345 
1 1 1 -13 12  16 o 258.922 15.626  82.700    9.7223  75.030    13.911  90.024    13.593  243.043 24.022  267.828 21.196  -24.78499      32.03598 
1 1 1 -13 12  17 o 201.091 14.336  49.918    6.9143  48.569    9.9404  51.182    9.6238  195.734 21.383  201.554 20.043  -5.819824      29.30810 
1 1 1 -13 12  18 o 57.737  24.694  0.4115    6.1145  0.4115    6.1145  0.0000    0.0000  57.737  24.694  ?       ?       0.000000       24.69417 
1 1 1 -13 12  19 o 272.566 19.254  93.631    12.589  97.555    17.839  89.739    17.767  272.455 27.496  260.256 28.756  12.19940       39.78605 
1 1 1 -13 12  20 o 59.672  22.369  3.6196    4.3543  4.5825    6.0671  2.5968    6.2530  68.241  26.211  63.260  25.847  4.980774       36.81124 
1 1 1 -13 13  1  o 409.037 19.668  203.741   19.366  229.417   30.925  187.176   24.839  431.736 29.854  390.607 26.497  41.12915       39.91651 
1 1 1 -13 13  2  o 609.108 36.326  459.964   53.176  527.150   91.905  426.154   65.197  637.994 60.387  581.157 46.865  56.83649       76.43903 
1 1 1 -13 13  3  o 282.272 13.608  96.749    9.2462  88.548    12.116  108.184   14.307  269.281 18.755  297.550 20.033  -28.26843      27.44210 
1 1 1 -13 13  4  o 492.766 21.095  296.423   25.038  285.180   30.264  320.811   44.573  481.880 26.111  507.086 36.656  -25.20636      45.00555 
1 1 1 -13 13  5  o 516.844 39.285  335.946   48.652  335.946   48.652  0.0000    0.0000  516.844 39.285  ?       ?       0.000000       39.28475 
1 1 1 -13 13  6  o 155.775 17.335  29.879    6.4091  26.061    8.4043  35.184    9.9076  143.752 25.131  167.546 25.280  -23.79395      35.64573 
1 1 1 -13 13  7  o 342.912 20.739  144.226   17.089  141.919   23.923  146.629   24.419  337.380 29.673  342.929 29.790  -5.548889      42.04661 
1 1 1 -13 13  8  o 144.026 24.836  26.223    8.3238  0.0000    0.0000  26.223    8.3238  ?       ?       144.026 24.836  0.000000       24.83566 
1 1 1 -13 13  9  o 211.966 17.537  55.208    8.8940  56.157    12.166  54.119    13.035  212.142 24.186  207.496 26.634  4.645615       35.97689 
1 1 1 -13 13  10 o 128.250 20.698  20.693    6.1905  17.011    10.059  22.938    7.8539  114.826 33.931  134.048 25.193  -19.22180      42.26099 
1 1 1 -13 13  11 o 267.348 21.492  88.691    13.755  88.691    13.755  0.0000    0.0000  267.348 21.492  ?       ?       0.000000       21.49216 
1 1 1 -13 13  12 o 193.668 19.103  46.559    8.8156  50.271    10.836  39.293    15.160  200.174 22.830  171.263 37.689  28.91124       44.06479 
1 1 1 -13 13  13 o 130.950 21.354  21.754    6.5184  16.659    7.8353  33.205    11.747  112.668 28.723  158.794 31.753  -46.12669      42.81680 
1 1 1 -13 13  14 o 265.407 26.706  89.799    16.879  0.0000    0.0000  89.799    16.879  ?       ?       265.407 26.706  0.000000       26.70568 
1 1 1 -13 13  15 o 210.921 16.933  55.189    8.5503  54.643    10.198  56.481    15.690  208.572 20.517  206.311 32.582  2.260223       38.50325 
1 1 1 -13 13  16 o 155.609 16.505  30.222    6.1059  27.263    7.5910  35.645    10.277  145.759 22.278  165.152 26.685  -19.39349      34.76190 
1 1 1 -13 13  17 o 172.630 27.730  39.325    11.166  39.325    11.166  0.0000    0.0000  172.630 27.730  ?       ?       0.000000       27.73044 
1 1 1 -13 13  18 o 185.069 14.113  42.439    6.2583  40.779    8.6192  44.290    9.1017  178.964 20.308  186.471 20.559  -7.507050      28.89730 
1 1 1 -13 13  19 o 159.952 16.177  32.103    6.1613  41.775    9.9133  26.015    7.8648  179.221 23.475  140.622 24.029  38.59898       33.59255 
1 1 1 -13 14  1  o 372.742 20.686  169.639   18.542  0.0000    0.0000  169.639   18.542  ?       ?       372.742 20.686  0.000000       20.68638 
1 1 1 -13 14  2  o 540.290 19.953  355.844   25.982  378.304   34.236  325.343   39.897  555.373 25.603  512.475 32.413  42.89807       41.30537 
1 1 1 -13 14  3  o 218.036 15.039  57.958    7.8679  66.690    11.148  49.293    11.106  233.130 20.000  199.470 23.513  33.65973       30.86876 
1 1 1 -13 14  4  o 852.152 42.332  918.625   86.817  918.625   86.817  0.0000    0.0000  852.152 42.332  ?       ?       0.000000       42.33230 
1 1 1 -13 14  5  o 235.344 18.464  67.897    10.407  71.786    14.417  63.668    15.037  240.490 25.206  225.526 28.234  14.96445       37.84823 
1 1 1 -13 14  6  o 463.637 19.918  263.108   22.243  249.125   31.268  277.432   31.648  447.639 29.091  473.050 27.835  -25.41129      40.26233 
1 1 1 -13 14  7  o 198.001 28.876  49.595    13.397  0.0000    0.0000  49.595    13.397  ?       ?       198.001 28.876  0.000000       28.87619 
1 1 1 -13 14  8  o 476.468 21.304  279.368   24.444  280.431   34.819  278.335   34.326  472.592 30.683  471.012 30.348  1.579803       43.15594 
1 1 1 -13 14  9  o 248.779 14.640  75.659    8.7539  79.430    11.602  70.674    13.339  253.836 19.071  238.046 23.518  15.79047       30.27847 
1 1 1 -13 14  10 o 216.506 28.336  59.641    14.456  59.641    14.456  0.0000    0.0000  216.506 28.336  ?       ?       0.000000       28.33617 
1 1 1 -13 14  11 o 234.252 14.506  67.228    8.1637  72.049    11.314  61.992    11.791  241.108 19.605  222.691 22.229  18.41666       29.63940 
1 1 1 -13 14  12 o 136.028 23.701  23.681    7.5008  22.281    9.6442  25.823    11.933  129.726 31.181  138.579 35.510  -8.852859      47.25697 
1 1 1 -13 14  13 o 128.651 38.091  22.460    12.667  0.0000    0.0000  22.460    12.667  ?       ?       128.651 38.091  0.000000       38.09147 
1 1 1 -13 14  14 o 276.254 14.815  93.911    9.8445  90.739    12.505  99.080    15.964  269.742 19.331  279.630 23.876  -9.887695      30.72033 
1 1 1 -13 14  15 o 137.624 23.944  24.573    7.6668  29.464    9.4420  15.108    13.136  149.662 27.131  109.156 39.187  40.50648       47.66229 
1 1 1 -13 14  16 o 118.006 25.754  18.456    7.1306  18.456    7.1306  0.0000    0.0000  118.006 25.754  ?       ?       0.000000       25.75397 
1 1 1 -13 14  17 o 61.580  26.119  1.0465    6.7417  1.4357    7.1919  -1.7732   19.359  64.154  27.083  92.244  41.494  -28.09026      49.55021 
1 1 1 -13 14  18 o 151.332 20.526  29.399    7.3061  26.311    10.181  32.677    10.491  137.940 31.293  155.415 29.027  -17.47502      42.68227 
1 1 1 -13 15  1  o 452.560 18.244  249.583   19.892  274.674   30.679  231.383   26.129  472.198 27.024  433.896 25.050  38.30194       36.84874 
1 1 1 -13 15  2  o 40.142  19.007  -5.8032   4.9017  -3.3747   6.3783  -9.3060   7.6604  52.346  23.657  49.749  23.616  2.597485       33.42706 
1 1 1 -13 15  3  o 606.438 38.930  464.159   56.696  464.159   56.696  0.0000    0.0000  606.438 38.930  ?       ?       0.000000       38.93008 
1 1 1 -13 15  4  o 258.397 13.310  81.236    8.2754  93.060    11.535  68.699    11.879  275.874 17.408  236.100 21.060  39.77371       27.32386 
1 1 1 -13 15  5  o 420.773 20.429  217.141   20.691  232.161   26.370  193.084   33.373  433.312 25.318  390.364 35.811  42.94873       43.85662 
1 1 1 -13 15  6  o 149.614 25.662  28.391    8.9358  0.0000    0.0000  28.391    8.9358  ?       ?       149.614 25.662  0.000000       25.66234 
1 1 1 -13 15  7  o 336.764 16.370  138.713   13.270  147.568   18.898  130.103   18.637  345.289 22.798  323.678 24.020  21.61041       33.11704 
1 1 1 -13 15  8  o 390.415 18.163  187.130   17.073  174.805   23.939  199.888   24.355  373.681 26.711  400.416 25.324  -26.73483      36.80746 
1 1 1 -13 15  9  o 340.846 16.587  142.470   13.608  143.971   17.013  139.804   22.674  341.142 20.755  332.617 28.511  8.525635       35.26533 
1 1 1 -13 15  10 o 75.067  28.928  5.0015    7.4072  6.8341    8.8853  0.8262    13.411  83.940  31.846  84.757  36.418  -0.8175125     48.37785 
1 1 1 -13 15  11 o 260.966 15.946  83.780    9.9985  90.716    15.241  78.541    13.248  268.611 23.746  250.469 22.136  18.14156       32.46357 
1 1 1 -13 15  12 o 373.804 26.979  177.814   24.184  0.0000    0.0000  177.814   24.184  ?       ?       373.804 26.979  0.000000       26.97919 
1 1 1 -13 15  13 o 283.275 20.446  100.445   13.889  104.843   19.370  95.790    19.926  284.752 28.561  270.454 31.082  14.29797       42.21180 
1 1 1 -13 15  14 o 56.320  23.848  0.6810    5.6039  8.7833    7.0202  -13.5500  9.3039  84.472  28.764  51.289  24.783  33.18339       37.96796 
1 1 1 -13 15  15 o 166.034 21.215  35.158    8.3100  42.099    11.281  26.923    12.287  179.211 26.905  138.493 36.311  40.71788       45.19227 
1 1 1 -13 15  16 o 78.565  26.781  7.6324    6.0861  4.5076    6.8735  18.976    13.096  70.692  27.691  116.586 39.289  -45.89336      48.06663 
1 1 1 -13 15  17 o 97.362  25.266  12.694    5.9897  14.113    7.3028  9.7783    10.470  101.933 28.546  91.730  34.622  10.20389       44.87271 
1 1 1 -13 16  1  o 233.763 15.118  66.658    8.4861  58.288    11.874  75.395    12.132  216.975 23.019  247.650 20.475  -30.67502      30.80736 
1 1 1 -13 16  2  o 97.428  30.306  11.751    7.8840  11.751    7.8840  0.0000    0.0000  97.428  30.306  ?       ?       0.000000       30.30611 
1 1 1 -13 16  3  o 68.062  25.682  4.2252    5.7601  8.7207    7.8147  -1.1224   8.5233  87.618  30.330  65.968  28.687  21.64986       41.74784 
1 1 1 -13 16  4  o 166.989 15.528  34.235    6.1884  34.402    9.0310  34.087    8.4967  165.722 23.208  165.290 21.825  0.4325256      31.85816 
1 1 1 -13 16  5  o 558.425 34.515  395.375   46.305  0.0000    0.0000  395.375   46.305  ?       ?       558.425 34.515  0.000000       34.51546 
1 1 1 -13 16  6  o 378.788 17.541  175.876   15.997  162.287   22.583  189.562   22.663  360.487 26.126  390.664 24.147  -30.17673      35.57609 
1 1 1 -13 16  7  o 281.869 15.563  97.287    10.550  104.462   15.089  90.425    14.756  290.212 21.693  269.484 22.896  20.72784       31.54128 
1 1 1 -13 16  8  o 320.096 20.262  126.764   15.578  125.936   22.101  127.581   21.960  314.884 29.413  317.165 29.000  -2.281067      41.30519 
1 1 1 -13 16  9  o 151.171 21.125  28.783    7.4997  28.783    7.4997  0.0000    0.0000  151.171 21.125  ?       ?       0.000000       21.12547 
1 1 1 -13 16  10 o 229.972 18.627  65.631    10.254  83.031    14.331  47.381    14.677  256.945 23.358  189.377 33.317  67.56874       40.68898 
1 1 1 -13 16  11 o 175.146 21.931  38.808    9.0705  55.210    19.697  34.394    10.218  198.843 42.331  162.870 26.927  35.97334       50.16959 
1 1 1 -13 16  12 o 219.639 18.625  60.214    9.7831  62.375    13.751  57.999    13.921  220.042 26.413  211.297 27.977  8.745255       38.47496 
1 1 1 -13 16  13 o 121.581 26.741  19.592    7.6352  26.330    10.201  11.009    11.513  139.617 31.066  97.668  36.422  41.94964       47.87076 
1 1 1 -13 16  14 o 142.986 19.885  26.023    6.6789  24.639    8.3952  28.409    11.023  136.514 26.428  144.034 32.479  -7.519165      41.87224 
1 1 1 -13 16  15 o 162.117 32.009  36.004    12.083  36.004    12.083  0.0000    0.0000  162.117 32.009  ?       ?       0.000000       32.00873 
1 1 1 -13 16  16 o 122.097 25.407  19.854    7.2450  28.911    9.2228  5.2574    11.708  147.229 26.939  84.832  35.088  62.39743       44.23667 
1 1 1 -13 17  1  o 471.802 24.812  274.921   28.163  274.921   28.163  0.0000    0.0000  471.802 24.812  ?       ?       0.000000       24.81216 
1 1 1 -13 17  2  o 275.246 19.255  93.107    12.714  88.699    14.424  108.469   26.927  267.742 22.522  289.505 39.559  -21.76370      45.52131 
1 1 1 -13 17  3  o 104.563 23.877  14.011    5.8947  13.652    8.8279  14.299    7.9186  104.008 32.021  105.523 29.787  -1.514595      43.73400 
1 1 1 -13 17  4  o 266.133 19.363  87.300    12.356  95.562    25.875  84.859    14.063  269.428 41.076  261.425 22.500  8.003082       46.83488 
1 1 1 -13 17  5  o 390.793 26.677  191.167   25.018  232.262   43.111  170.300   30.719  419.393 43.195  363.848 35.419  55.54559       55.86000 
1 1 1 -13 17  6  o 100.080 22.241  12.851    5.2343  13.719    7.7920  12.138    7.0660  103.075 29.697  97.271  28.356  5.803864       41.06092 
1 1 1 -13 17  7  o 120.201 19.651  18.235    5.5058  16.602    7.3698  20.298    8.2826  112.857 27.340  124.727 28.173  -11.86993      39.25847 
1 1 1 -13 17  8  o 148.091 30.410  28.809    10.508  28.809    10.508  0.0000    0.0000  148.091 30.410  ?       ?       0.000000       30.40954 
1 1 1 -13 17  9  o 213.536 13.483  55.911    6.9152  56.397    9.3593  55.326    10.262  213.067 18.374  210.308 20.470  2.758804       27.50722 
1 1 1 -13 17  10 o 270.131 19.511  90.958    12.638  86.908    17.561  95.309    18.203  259.468 28.502  272.062 28.119  -12.59424      40.03812 
1 1 1 -13 17  11 o 82.031  31.511  6.6172    8.7690  0.0000    0.0000  6.6172    8.7690  ?       ?       82.031  31.511  0.000000       31.51062 
1 1 1 -13 17  12 o 106.277 19.998  14.525    4.9428  21.414    6.7334  6.4749    7.2786  128.746 22.481  77.827  28.972  50.91840       36.67075 
1 1 1 -13 17  13 o 46.136  21.497  -4.8862   5.8463  -4.7790   7.1421  -5.1039   10.178  52.503  24.217  64.127  29.331  -11.62444      38.03695 
1 1 1 -13 17  14 o 125.944 25.517  21.051    7.4924  21.051    7.4924  0.0000    0.0000  125.944 25.517  ?       ?       0.000000       25.51674 
1 1 1 -13 18  1  o 247.433 21.572  75.820    12.758  75.820    12.758  0.0000    0.0000  247.433 21.572  ?       ?       0.000000       21.57237 
1 1 1 -13 18  2  o 404.922 21.173  202.245   20.626  220.803   33.136  190.506   26.354  416.806 33.203  389.753 28.199  27.05270       43.56179 
1 1 1 -13 18  3  o 206.881 16.336  52.605    8.0932  41.144    14.429  57.866    9.7757  177.061 34.996  216.408 18.900  -39.34718      39.77340 
1 1 1 -13 18  4  o 111.598 33.211  16.135    9.6093  0.0000    0.0000  16.135    9.6093  ?       ?       111.598 33.211  0.000000       33.21083 
1 1 1 -13 18  5  o 115.131 25.210  17.135    6.8125  21.351    9.6996  13.030    9.5705  127.264 31.691  102.189 33.564  25.07458       46.16119 
1 1 1 -13 18  6  o 477.095 21.363  282.477   24.544  298.684   34.825  266.481   34.597  484.350 29.928  456.036 31.620  28.31400       43.53757 
1 1 1 -13 18  7  o 222.103 19.925  61.473    10.570  61.473    10.570  0.0000    0.0000  222.103 19.925  ?       ?       0.000000       19.92483 
1 1 1 -13 18  8  f 278.943 20.345  97.072    13.607  107.303   19.271  86.899    19.216  289.332 27.935  258.118 31.487  31.21457       42.09273 
1 1 1 -13 18  9  o 89.382  25.286  10.403    5.6999  10.379    8.1491  10.425    7.9756  91.481  30.992  91.391  30.660  0.8907318E-01  43.59533 
1 1 1 -13 18  10 o 111.120 31.093  16.606    8.6677  0.0000    0.0000  16.606    8.6677  ?       ?       111.120 31.093  0.000000       31.09288 
1 1 1 -13 18  11 o 81.716  24.747  8.6144    5.3009  14.927    7.1750  1.0277    7.8658  105.706 27.763  66.133  28.138  39.57288       39.52903 
1 1 1 -13 18  12 o 144.507 15.494  26.075    5.3213  25.521    7.1942  26.745    7.9069  140.694 21.892  143.361 23.671  -2.667603      32.24213 
1 1 1 -13 18  13 o 79.764  30.306  6.7164    8.0536  6.7164    8.0536  0.0000    0.0000  79.764  30.306  ?       ?       0.000000       30.30571 
1 1 1 -13 19  1  o 363.501 19.050  162.598   16.660  167.006   21.284  155.624   26.768  366.292 24.204  349.581 32.074  16.71124       40.18198 
1 1 1 -13 19  2  o 45.809  20.941  -3.3341   5.1786  -1.7491   7.2727  -4.9644   7.3758  59.157  26.089  54.068  24.819  5.088882       36.00893 
1 1 1 -13 19  3  o 471.988 29.755  282.359   33.733  0.0000    0.0000  282.359   33.733  ?       ?       471.988 29.755  0.000000       29.75508 
1 1 1 -13 19  4  o 372.452 26.256  174.739   23.458  164.982   40.390  179.705   28.816  343.996 50.105  373.849 32.242  -29.85339      59.58250 
1 1 1 -13 19  5  o 287.232 15.667  101.369   10.823  99.949    16.587  102.421   14.282  281.615 24.645  286.842 20.764  -5.226135      32.22603 
1 1 1 -13 19  6  o 197.416 23.818  49.440    11.123  49.440    11.123  0.0000    0.0000  197.416 23.818  ?       ?       0.000000       23.81773 
1 1 1 -13 19  7  o 96.408  28.308  12.142    7.0199  8.2421    9.8171  16.222    10.042  88.765  33.520  110.596 34.170  -21.83037      47.86672 
1 1 1 -13 19  8  o 162.045 16.452  32.687    6.3473  45.927    9.3886  21.541    8.6143  190.830 20.710  127.223 28.728  63.60712       35.41490 
1 1 1 -13 19  9  o 259.602 23.418  85.717    14.519  0.0000    0.0000  85.717    14.519  ?       ?       259.602 23.418  0.000000       23.41772 
1 1 1 -13 19  10 o 135.684 22.628  23.799    7.1516  18.571    10.417  28.459    9.8354  116.259 34.574  145.925 28.940  -29.66649      45.08784 
1 1 1 -13 19  11 o 127.691 19.872  20.873    5.9269  25.026    8.3466  16.649    8.4176  137.538 26.091  110.545 30.533  26.99303       40.16173 
1 1 1 -13 19  12 o 158.036 29.329  33.571    10.778  33.571    10.778  0.0000    0.0000  158.036 29.329  ?       ?       0.000000       29.32889 
1 1 1 -13 20  1  o 131.170 20.364  21.694    6.2397  16.529    8.7354  27.075    8.9160  112.341 31.133  145.050 26.434  -32.70973      40.84135 
1 1 1 -13 20  2  o 101.394 31.439  13.181    8.4918  0.0000    0.0000  13.181    8.4918  ?       ?       101.394 31.439  0.000000       31.43851 
1 1 1 -13 20  3  o 273.335 15.819  91.855    10.394  104.457   14.634  79.023    14.766  289.563 21.077  250.131 24.778  39.43159       32.53000 
1 1 1 -13 20  4  o 172.186 17.120  36.817    7.0227  38.610    9.8938  34.997    9.9698  174.048 24.199  164.943 25.888  9.105042       35.43723 
1 1 1 -13 20  5  o 262.513 22.337  86.706    14.022  86.706    14.022  0.0000    0.0000  262.513 22.337  ?       ?       0.000000       22.33670 
1 1 1 -13 20  6  o 67.478  26.230  3.9536    6.1295  2.8945    7.3762  6.3168    11.018  68.900  28.102  86.945  34.740  -18.04517      44.68316 
1 1 1 -13 20  7  o 120.114 27.487  19.148    7.7979  30.058    14.918  15.046    9.1470  145.579 40.811  106.287 32.572  39.29167       52.21535 
1 1 1 -13 20  8  o 85.618  31.451  8.2934    8.5277  0.0000    0.0000  8.2934    8.5277  ?       ?       85.618  31.451  0.000000       31.45134 
1 1 1 -13 20  9  o 237.826 16.747  70.424    9.5539  75.934    13.483  64.867    13.539  243.686 23.198  223.778 25.517  19.90739       34.48548 
1 1 1 -13 20  10 o 66.304  27.261  2.5786    7.0118  10.071    14.144  0.1371    8.0739  99.144  39.444  64.830  28.058  34.31334       48.40514 
1 1 1 -13 21  1  o 339.793 24.674  145.355   20.103  0.0000    0.0000  145.355   20.103  ?       ?       339.793 24.674  0.000000       24.67387 
1 1 1 -13 21  2  o 277.225 20.196  95.760    13.424  86.720    18.851  105.061   19.121  258.482 30.815  286.452 28.007  -27.96912      41.64066 
1 1 1 -13 21  3  o 93.104  24.812  11.308    5.6776  8.0821    8.1610  14.333    7.9039  84.936  30.835  104.220 29.873  -19.28470      42.93256 
1 1 1 -13 21  4  o 144.309 23.957  26.840    8.0538  26.840    8.0538  0.0000    0.0000  144.309 23.957  ?       ?       0.000000       23.95658 
1 1 1 -13 21  5  o 186.119 19.285  43.479    8.5398  34.370    10.564  60.662    14.509  161.788 28.062  215.718 28.560  -53.92940      40.03876 
1 1 1 -13 21  6  o 264.568 18.872  87.462    11.975  96.944    17.818  79.652    16.172  273.692 27.331  247.777 27.498  25.91472       38.77023 
1 1 1 -13 21  7  o 116.040 35.113  18.526    10.675  0.0000    0.0000  18.526    10.675  ?       ?       116.040 35.113  0.000000       35.11330 
1 1 1 -13 21  8  o 112.298 26.608  16.848    7.1025  23.687    9.3731  7.6244    10.884  132.160 30.058  88.400  34.780  43.76022       45.96866 
1 1 1 -13 22  1  o 52.307  22.731  -0.5478   5.3441  -2.6176   7.6501  1.4249    7.4687  58.692  26.267  65.935  27.704  -7.242546      38.17668 
1 1 1 -13 22  2  o 114.761 22.593  17.034    6.0368  13.002    8.5394  21.063    8.5352  99.941  31.606  125.909 28.717  -25.96765      42.70358 
1 1 1 -13 22  3  o 264.430 23.871  88.872    15.075  88.872    15.075  0.0000    0.0000  264.430 23.871  ?       ?       0.000000       23.87075 
1 1 1 -13 22  4  o 317.759 22.110  127.465   16.856  114.057   22.980  143.080   24.800  292.760 33.092  329.522 31.559  -36.76187      45.72778 
1 1 1 -13 22  5  o 156.285 20.477  31.065    7.5406  37.310    9.5301  20.608    12.331  170.052 23.869  121.735 37.908  48.31763       44.79658 
1 1 1 -13 22  6  o 222.415 25.300  63.974    13.344  0.0000    0.0000  63.974    13.344  ?       ?       222.415 25.300  0.000000       25.30043 
1 1 1 -13 23  1  o 106.621 27.051  15.073    6.9730  26.006    9.7644  3.6936    9.9612  139.516 29.889  78.616  32.425  60.89999       44.09960 
1 1 1 -13 23  2  o 76.303  29.447  5.5413    7.6833  5.5413    7.6833  0.0000    0.0000  76.303  29.447  ?       ?       0.000000       29.44702 
1 1 1 -13 23  3  o 111.848 26.328  16.631    6.9906  13.607    8.6305  22.398    11.920  101.211 31.743  126.652 36.804  -25.44148      48.60155 
1 1 1 -13 23  4  o 76.965  27.305  6.9195    6.3589  4.1596    7.7277  12.707    11.191  72.668  29.074  100.834 36.173  -28.16589      46.40881 
1 1 1 -13 24  1  o 69.959  27.079  4.5001    6.5112  -0.5016   7.2179  26.355    15.088  60.478  26.348  135.568 41.884  -75.08965      49.48257 
1 1 1 -13 24  2  o 150.636 25.443  29.668    8.9236  33.700    9.9279  12.708    20.360  160.221 26.598  113.332 46.510  46.88905       53.57852 
1 1 1 -12 -27 6  o 86.263  32.034  9.1638    8.8882  10.237    10.215  5.8190    18.037  90.791  34.213  95.509  41.630  -4.717575      53.88465 
1 1 1 -12 -27 7  f 147.976 28.483  30.185    9.8065  30.185    9.8065  0.0000    0.0000  147.976 28.483  ?       ?       0.000000       28.48350 
1 1 1 -12 -27 8  o 158.649 25.141  33.708    9.3089  36.783    10.364  20.870    21.176  164.666 27.005  119.251 47.984  45.41504       55.06172 
1 1 1 -12 -27 9  o 69.140  29.872  1.2474    9.1205  -1.2692   11.230  6.1225    15.631  71.286  31.870  91.868  39.391  -20.58237      50.66946 
1 1 1 -12 -27 10 o 109.865 42.637  16.792    16.175  0.0000    0.0000  16.792    16.175  ?       ?       109.865 42.637  0.000000       42.63737 
1 1 1 -12 -27 11 o 320.421 25.236  135.945   19.364  153.412   27.702  119.256   27.079  326.733 35.699  280.895 41.151  45.83795       54.47807 
1 1 1 -12 -27 12 o 107.886 31.672  16.604    8.7884  16.182    9.6881  18.565    20.882  106.190 33.675  115.452 47.210  -9.262199      57.98924 
1 1 1 -12 -27 13 o 191.450 25.704  49.129    11.581  49.129    11.581  0.0000    0.0000  191.450 25.704  ?       ?       0.000000       25.70431 
1 1 1 -12 -27 14 o 249.356 23.913  81.983    14.219  92.116    18.778  68.364    21.770  257.590 30.806  207.018 44.857  50.57281       54.41616 
1 1 1 -12 -27 15 o 103.181 33.186  15.234    9.3832  11.913    10.939  24.485    18.255  95.122  35.496  123.657 45.911  -28.53485      58.03256 
1 1 1 -12 -27 16 o 90.431  36.244  9.1653    12.031  0.0000    0.0000  9.1653    12.031  ?       ?       90.431  36.244  0.000000       36.24442 
1 1 1 -12 -27 17 o 112.883 31.958  18.449    9.1012  15.114    10.965  25.836    16.319  102.683 35.904  126.353 43.824  -23.66982      56.65327 
1 1 1 -12 -27 18 o 115.101 31.315  19.126    8.9314  15.973    12.635  22.274    12.627  105.128 38.337  120.333 38.477  -15.20438      54.31567 
1 1 1 -12 -26 2  o 126.751 28.022  22.167    8.3469  26.501    11.632  17.566    11.985  134.428 35.370  110.206 37.581  24.22198       51.60786 
1 1 1 -12 -26 3  o 181.703 28.323  44.962    12.019  27.025    20.505  54.352    14.835  129.587 48.550  196.883 32.333  -67.29570      58.33062 
1 1 1 -12 -26 4  o 158.782 24.828  33.578    9.2060  46.481    12.069  15.628    14.236  185.211 27.854  106.939 40.369  78.27159       49.04583 
1 1 1 -12 -26 5  o 115.965 33.321  19.309    9.8221  16.399    11.616  26.605    18.396  107.433 36.988  129.553 46.391  -22.11996      59.33134 
1 1 1 -12 -26 6  o 154.890 32.507  33.896    11.767  33.896    11.767  0.0000    0.0000  154.890 32.507  ?       ?       0.000000       32.50686 
1 1 1 -12 -26 7  o 66.853  28.505  1.5325    8.1026  -6.2845   9.8238  18.166    14.330  60.365  28.038  112.857 40.875  -52.49193      49.56751 
1 1 1 -12 -26 8  o 178.467 28.005  43.006    11.670  55.690    16.032  28.713    17.018  198.255 34.762  135.416 44.771  62.83936       56.68160 
1 1 1 -12 -26 9  o 83.206  37.577  -2.0956   16.058  0.0000    0.0000  -2.0956   16.058  ?       ?       83.206  37.577  0.000000       37.57673 
1 1 1 -12 -26 10 o 134.123 30.512  25.047    9.6566  27.859    11.030  15.821    19.981  140.089 33.136  113.115 46.208  26.97440       56.86110 
1 1 1 -12 -26 11 o 188.584 27.636  47.787    12.209  53.293    14.463  34.134    22.774  196.442 31.564  142.942 51.562  53.50037       60.45651 
1 1 1 -12 -26 12 o 66.410  29.375  -0.8816   9.2859  -0.8816   9.2859  0.0000    0.0000  66.410  29.375  ?       ?       0.000000       29.37530 
1 1 1 -12 -26 13 o 85.852  27.302  9.7999    6.3645  8.4433    7.6425  12.870    11.496  82.859  29.872  99.192  36.504  -16.33311      47.16892 
1 1 1 -12 -26 14 o 144.120 22.818  27.303    7.6753  28.184    8.8091  24.524    15.639  144.705 26.179  126.559 42.934  18.14557       50.28550 
1 1 1 -12 -26 15 o 106.094 36.669  15.857    11.421  0.0000    0.0000  15.857    11.421  ?       ?       106.094 36.669  0.000000       36.66948 
1 1 1 -12 -26 16 o 122.827 30.164  21.209    8.8784  23.619    10.858  16.348    15.422  127.355 34.478  109.037 41.812  18.31787       54.19407 
1 1 1 -12 -26 17 o 127.821 25.488  22.146    7.5892  15.761    9.5871  32.863    12.420  105.068 33.520  149.988 34.950  -44.92075      48.42641 
1 1 1 -12 -26 18 o 259.196 43.827  105.103   26.448  105.103   26.448  0.0000    0.0000  259.196 43.827  ?       ?       0.000000       43.82660 
1 1 1 -12 -26 19 o 99.509  32.328  14.050    8.8902  23.593    12.516  4.3327    12.630  124.137 38.112  82.825  35.459  41.31192       52.05622 
1 1 1 -12 -26 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -26 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -26 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -25 1  o 98.019  21.939  12.768    5.0619  13.497    5.4917  8.6502    13.053  100.418 23.130  92.308  37.482  8.109497       44.04370 
1 1 1 -12 -25 2  o 77.655  32.860  3.2983    10.629  20.168    21.266  -2.3190   12.271  120.260 48.191  73.356  33.013  46.90359       58.41445 
1 1 1 -12 -25 3  o 170.178 18.374  36.778    7.4295  39.652    9.0049  30.649    13.148  175.093 21.771  144.707 37.375  30.38669       43.25399 
1 1 1 -12 -25 4  o 186.691 18.660  44.207    8.2976  44.193    9.7314  44.244    15.882  184.829 22.256  173.918 38.810  10.91142       44.73891 
1 1 1 -12 -25 5  o 203.503 28.372  55.445    13.561  55.445    13.561  0.0000    0.0000  203.503 28.372  ?       ?       0.000000       28.37220 
1 1 1 -12 -25 6  o 84.298  29.585  8.8500    7.4496  9.6186    8.4775  6.2443    15.609  88.036  31.496  94.077  39.816  -6.041618      50.76739 
1 1 1 -12 -25 7  o 123.903 29.006  21.009    8.5226  24.895    10.178  11.893    15.591  133.639 31.975  103.289 41.306  30.35012       52.23567 
1 1 1 -12 -25 8  o 120.761 42.330  20.952    15.248  0.0000    0.0000  20.952    15.248  ?       ?       120.761 42.330  0.000000       42.33038 
1 1 1 -12 -25 9  o 114.304 31.341  18.128    8.9061  24.111    10.207  -0.9587   18.231  131.363 32.391  90.132  40.428  41.23022       51.80332 
1 1 1 -12 -25 10 o 172.787 19.968  38.091    8.1765  36.798    9.0514  43.824    19.062  168.432 22.848  168.265 45.736  0.1674957      51.12527 
1 1 1 -12 -25 11 o 219.111 31.567  65.353    16.217  65.353    16.217  0.0000    0.0000  219.111 31.567  ?       ?       0.000000       31.56691 
1 1 1 -12 -25 12 o 65.233  26.651  2.8055    6.6478  10.345    8.5177  -8.9439   10.633  90.204  31.637  60.468  28.436  29.73624       42.53830 
1 1 1 -12 -25 13 o 134.586 27.056  24.390    8.4858  29.009    10.468  15.540    14.491  145.033 30.847  108.772 40.801  36.26086       51.14922 
1 1 1 -12 -25 14 o 83.513  34.002  5.9283    10.776  0.0000    0.0000  5.9283    10.776  ?       ?       83.513  34.002  0.000000       34.00210 
1 1 1 -12 -25 15 o 99.034  30.346  13.416    7.9398  12.607    9.8367  14.928    13.449  97.534  34.013  106.195 39.411  -8.660675      52.05871 
1 1 1 -12 -25 16 o 171.843 23.440  38.619    9.4714  31.137    13.494  45.886    13.298  145.367 38.022  182.460 31.315  -37.09245      49.25755 
1 1 1 -12 -25 17 o 208.225 26.524  57.684    13.032  57.684    13.032  0.0000    0.0000  208.225 26.524  ?       ?       0.000000       26.52398 
1 1 1 -12 -25 18 o 87.477  31.081  9.7687    8.2419  9.8756    8.2869  0.0000    79.199  87.841  31.170  136.809 67.410  -48.96841      74.26776 
1 1 1 -12 -25 19 o 94.725  32.730  12.094    9.0989  18.082    11.189  0.4066    15.633  111.701 36.267  84.657  37.741  27.04447       52.34190 
1 1 1 -12 -25 20 o 89.884  31.960  10.599    8.7163  9.8890    9.7430  13.447    19.507  89.239  33.459  107.382 44.922  -18.14288      56.01359 
1 1 1 -12 -25 21 o 113.591 43.380  19.239    16.555  6.6424    47.386  20.990    17.668  121.229 57.880  117.050 44.787  4.179039       73.18477 
1 1 1 -12 -25 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -25 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -25 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -24 1  o 293.577 28.839  114.782   20.176  124.812   36.314  110.303   24.267  272.876 56.965  279.919 36.799  -7.043091      67.81735 
1 1 1 -12 -24 2  o 131.090 18.407  21.896    5.6651  21.819    6.2182  22.277    13.741  130.070 20.478  123.929 40.186  6.141823       45.10299 
1 1 1 -12 -24 3  f 139.037 16.565  24.338    5.4511  25.058    6.4130  22.466    10.348  140.032 19.497  126.600 33.385  13.43225       38.66110 
1 1 1 -12 -24 4  o 107.660 23.494  15.312    5.9344  15.312    5.9344  0.0000    0.0000  107.660 23.494  ?       ?       0.000000       23.49381 
1 1 1 -12 -24 5  o 88.449  25.155  10.346    5.6259  8.2675    6.2072  19.911    13.315  81.036  27.046  119.078 39.609  -38.04205      47.96211 
1 1 1 -12 -24 6  o 122.430 25.716  19.901    7.3589  19.952    8.5660  19.760    14.378  121.154 29.553  119.266 41.146  1.887787       50.65995 
1 1 1 -12 -24 7  o 323.555 31.049  139.210   23.956  0.0000    0.0000  139.210   23.956  ?       ?       323.555 31.049  0.000000       31.04913 
1 1 1 -12 -24 8  o 103.955 29.072  14.560    7.5798  11.299    8.7077  24.760    15.399  94.000  32.034  131.087 42.544  -37.08709      53.25607 
1 1 1 -12 -24 9  o 125.710 26.411  20.998    7.7602  19.327    9.4909  24.367    13.479  118.619 32.285  130.708 39.435  -12.08836      50.96498 
1 1 1 -12 -24 10 o 278.078 22.686  98.505    15.098  98.505    15.098  0.0000    0.0000  278.078 22.686  ?       ?       0.000000       22.68601 
1 1 1 -12 -24 11 o 97.184  24.936  12.528    5.8791  18.609    7.1053  -0.6744   10.469  118.462 25.593  71.651  31.461  46.81087       40.55606 
1 1 1 -12 -24 12 o 160.793 25.179  33.773    9.4538  45.844    11.884  12.970    15.602  186.750 27.154  106.753 41.747  79.99675       49.80120 
1 1 1 -12 -24 13 o 269.100 27.858  94.910    17.837  0.0000    0.0000  94.910    17.837  ?       ?       269.100 27.858  0.000000       27.85808 
1 1 1 -12 -24 14 o 188.605 18.744  44.862    8.4219  51.884    10.223  30.029    14.858  201.738 21.311  143.297 40.921  58.44130       46.13816 
1 1 1 -12 -24 15 o 170.357 19.858  36.908    8.0144  42.787    10.293  27.856    12.772  181.536 24.079  139.489 37.232  42.04688       44.33946 
1 1 1 -12 -24 16 o 169.540 28.159  38.422    11.121  35.046    13.750  44.808    18.912  156.536 36.977  171.365 45.107  -14.82890      58.32577 
1 1 1 -12 -24 17 o 73.415  29.135  4.7473    7.6987  4.7473    7.6987  0.0000    0.0000  73.415  29.135  ?       ?       0.000000       29.13547 
1 1 1 -12 -24 18 o 117.169 29.741  18.970    8.4261  19.642    9.4602  16.389    18.535  118.282 32.249  113.632 45.171  4.648956       55.50166 
1 1 1 -12 -24 19 o 122.379 31.994  21.109    9.5574  19.464    12.082  23.858    15.622  116.089 37.686  125.896 42.907  -9.807167      57.10705 
1 1 1 -12 -24 20 o 110.349 42.851  16.246    16.345  0.0000    0.0000  16.246    16.345  ?       ?       110.349 42.851  0.000000       42.85053 
1 1 1 -12 -24 21 f 272.181 21.444  95.516    13.977  93.280    16.138  102.231   27.963  265.542 25.486  253.458 47.440  12.08353       53.85282 
1 1 1 -12 -24 22 o 131.967 33.326  25.208    10.618  22.972    12.437  31.218    20.393  123.484 38.006  136.213 48.836  -12.72882      61.88223 
1 1 1 -12 -24 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -24 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -24 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -23 1  f 105.843 19.782  14.457    4.8691  15.297    5.3811  10.662    11.437  108.452 21.312  95.891  36.187  12.56016       41.99659 
1 1 1 -12 -23 2  o 160.756 16.841  32.360    6.4393  27.739    7.2056  50.687    14.349  147.287 20.846  193.963 31.738  -46.67647      37.97192 
1 1 1 -12 -23 3  o 132.727 18.866  22.349    5.8752  22.349    5.8752  0.0000    0.0000  132.727 18.866  ?       ?       0.000000       18.86596 
1 1 1 -12 -23 4  o 254.650 14.807  80.047    9.0641  77.167    11.266  85.331    15.261  248.277 18.939  257.955 24.811  -9.677338      31.21372 
1 1 1 -12 -23 5  o 251.192 15.355  77.976    9.2674  76.288    11.560  81.011    15.504  246.678 19.571  250.801 25.981  -4.123230      32.52754 
1 1 1 -12 -23 6  o 200.659 27.032  52.310    12.763  0.0000    0.0000  52.310    12.763  ?       ?       200.659 27.032  0.000000       27.03203 
1 1 1 -12 -23 7  o 193.025 19.862  46.873    9.1239  49.210    12.694  44.376    13.123  194.204 27.873  182.769 30.836  11.43518       41.56626 
1 1 1 -12 -23 8  o 373.394 27.234  179.249   24.381  199.463   32.165  151.949   37.381  386.692 34.827  322.289 49.633  64.40219       60.63297 
1 1 1 -12 -23 9  o 120.298 31.784  19.571    9.3677  19.571    9.3677  0.0000    0.0000  120.298 31.784  ?       ?       0.000000       31.78375 
1 1 1 -12 -23 10 o 129.931 20.518  21.530    6.2228  21.354    7.5943  21.889    10.856  127.682 25.529  126.432 34.577  1.250092       42.98001 
1 1 1 -12 -23 11 o 232.575 15.979  66.953    8.9173  65.878    11.316  68.713    14.484  228.790 20.711  230.807 26.473  -2.017288      33.61166 
1 1 1 -12 -23 12 o 114.376 41.660  16.583    14.914  0.0000    0.0000  16.583    14.914  ?       ?       114.376 41.660  0.000000       41.65971 
1 1 1 -12 -23 13 o 355.315 23.565  160.179   20.101  162.344   28.713  158.098   28.149  348.238 34.610  343.856 34.368  4.382202       48.77486 
1 1 1 -12 -23 14 o 301.416 26.353  117.016   18.984  113.735   23.861  122.676   31.337  290.687 34.684  291.284 46.093  -0.5977478     57.68487 
1 1 1 -12 -23 15 o 185.394 20.268  43.472    8.9240  50.056    10.800  29.301    15.844  197.823 23.045  142.251 42.718  55.57210       48.53765 
1 1 1 -12 -23 16 o 226.671 33.338  69.426    17.699  69.426    17.699  0.0000    0.0000  226.671 33.338  ?       ?       0.000000       33.33760 
1 1 1 -12 -23 17 o 138.741 29.496  25.990    9.5752  17.914    11.987  40.224    15.915  114.170 37.567  167.115 39.984  -52.94505      54.86359 
1 1 1 -12 -23 18 o 90.089  30.299  10.429    7.7886  3.3794    9.1818  28.517    14.708  74.859  31.027  139.545 40.974  -64.68584      51.39644 
1 1 1 -12 -23 19 o 163.441 48.881  42.368    20.777  0.0000    0.0000  42.368    20.777  ?       ?       163.441 48.881  0.000000       48.88087 
1 1 1 -12 -23 20 o 404.410 25.181  212.697   24.463  212.208   38.092  213.039   31.915  380.627 42.158  393.545 33.921  -12.91727      54.11064 
1 1 1 -12 -23 21 o 112.609 28.213  17.427    7.6533  17.635    8.7482  16.749    15.799  112.251 31.173  111.395 42.418  0.8559113      52.64090 
1 1 1 -12 -23 22 f 133.108 35.381  25.805    11.564  25.805    11.564  0.0000    0.0000  133.108 35.381  ?       ?       0.000000       35.38067 
1 1 1 -12 -23 23 o 76.301  28.956  6.4669    7.3470  8.5177    7.9779  -4.9845   18.851  83.235  30.446  85.294  39.343  -2.058929      49.74792 
1 1 1 -12 -23 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -23 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -23 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -23 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -22 1  o 99.581  19.375  12.733    4.4903  12.453    4.9300  14.096    10.877  97.932  21.447  104.623 35.800  -6.691780      41.73263 
1 1 1 -12 -22 2  o 345.516 21.013  149.687   17.446  149.687   17.446  0.0000    0.0000  345.516 21.013  ?       ?       0.000000       21.01349 
1 1 1 -12 -22 3  o 225.207 14.322  62.425    7.7468  53.352    9.4583  80.916    13.502  206.520 19.190  253.241 22.313  -46.72101      29.42981 
1 1 1 -12 -22 4  o 190.511 14.912  44.793    6.8038  47.555    8.2054  38.716    12.172  195.519 17.570  171.152 30.580  24.36673       35.26864 
1 1 1 -12 -22 5  o 412.993 31.226  221.349   30.904  0.0000    0.0000  221.349   30.904  ?       ?       412.993 31.226  0.000000       31.22590 
1 1 1 -12 -22 6  o 260.631 18.402  84.343    11.504  94.876    16.665  74.753    15.901  273.088 25.574  241.012 27.840  32.07617       37.80302 
1 1 1 -12 -22 7  o 81.350  31.648  5.9949    8.9288  11.356    26.975  5.3352    9.4622  123.882 52.383  81.222  32.279  42.65914       61.52946 
1 1 1 -12 -22 8  o 416.053 43.175  237.376   42.737  237.376   42.737  0.0000    0.0000  416.053 43.175  ?       ?       0.000000       43.17477 
1 1 1 -12 -22 9  o 135.758 26.067  23.970    8.2331  26.452    9.9129  18.452    14.783  141.372 29.975  119.651 41.698  21.72132       51.35393 
1 1 1 -12 -22 10 o 308.970 16.946  117.858   12.592  106.420   15.923  136.955   20.574  290.899 22.856  328.231 26.180  -37.33209      34.75295 
1 1 1 -12 -22 11 o 194.927 40.650  52.561    18.510  0.0000    0.0000  52.561    18.510  ?       ?       194.927 40.650  0.000000       40.65049 
1 1 1 -12 -22 12 o 132.539 43.259  24.087    15.909  -33.3742  34.462  39.649    17.934  101.280 48.623  167.034 43.904  -65.75458      65.51141 
1 1 1 -12 -22 13 o 133.065 28.406  23.376    8.8477  24.100    11.389  22.274    14.052  133.052 34.994  127.733 40.561  5.318802       53.57079 
1 1 1 -12 -22 14 o 238.639 19.988  71.248    11.410  69.635    13.342  75.639    22.017  234.145 23.938  234.207 40.398  -0.6135559E-01 46.95741 
1 1 1 -12 -22 15 o 144.475 28.575  27.574    9.6136  27.574    9.6136  0.0000    0.0000  144.475 28.575  ?       ?       0.000000       28.57498 
1 1 1 -12 -22 16 o 174.499 37.163  42.044    15.176  40.802    47.214  42.187    16.027  165.441 69.593  173.667 39.162  -8.226654      79.85471 
1 1 1 -12 -22 17 o 443.012 29.273  255.061   31.134  247.733   42.801  263.294   45.370  420.232 42.784  431.335 44.193  -11.10300      61.50975 
1 1 1 -12 -22 18 o 474.905 35.617  304.479   40.539  0.0000    0.0000  304.479   40.539  ?       ?       474.905 35.617  0.000000       35.61720 
1 1 1 -12 -22 19 o 72.620  29.132  4.1074    7.7802  1.1170    9.1246  12.072    14.891  70.458  30.151  104.303 40.787  -33.84503      50.72142 
1 1 1 -12 -22 20 o 192.544 22.418  47.580    10.226  40.382    11.558  73.529    21.945  174.100 28.482  225.381 41.873  -51.28108      50.64109 
1 1 1 -12 -22 21 o 70.527  29.167  2.9993    8.0892  2.9993    8.0892  0.0000    0.0000  70.527  29.167  ?       ?       0.000000       29.16733 
1 1 1 -12 -22 22 o 120.430 30.833  20.185    9.0023  13.524    10.665  36.687    16.788  100.721 35.395  154.735 43.263  -54.01328      55.89744 
1 1 1 -12 -22 23 o 173.428 21.234  38.880    8.7053  33.194    10.022  56.351    17.568  156.673 27.499  196.195 38.465  -39.52197      47.28419 
1 1 1 -12 -22 24 o 108.682 43.078  15.483    16.811  0.0000    0.0000  15.483    16.811  ?       ?       108.682 43.078  0.000000       43.07845 
1 1 1 -12 -22 25 o 218.258 23.873  62.860    12.374  64.720    16.329  60.350    18.966  214.078 32.624  198.615 40.916  15.46364       52.32977 
1 1 1 -12 -22 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -22 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -22 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -21 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -21 2  o 235.725 22.672  69.960    12.744  90.481    35.132  66.851    13.675  241.659 60.392  229.326 25.110  12.33327       65.40368 
1 1 1 -12 -21 3  o 282.969 22.395  100.357   15.175  102.043   19.687  97.890    23.819  281.698 29.379  270.886 37.420  10.81204       47.57534 
1 1 1 -12 -21 4  o 203.227 36.360  55.233    17.184  0.0000    0.0000  55.233    17.184  ?       ?       203.227 36.360  0.000000       36.35951 
1 1 1 -12 -21 5  o 414.678 28.303  218.689   28.165  240.155   37.745  191.720   42.307  427.182 36.962  370.833 48.410  56.34875       60.90792 
1 1 1 -12 -21 6  o 186.921 18.004  43.376    8.0244  42.101    11.206  44.719    11.497  181.329 26.369  187.052 26.174  -5.723450      37.15345 
1 1 1 -12 -21 7  f 197.752 26.429  49.926    12.302  49.926    12.302  0.0000    0.0000  197.752 26.429  ?       ?       0.000000       26.42922 
1 1 1 -12 -21 8  o 86.070  26.817  9.3309    6.1703  4.9940    7.2688  20.515    11.673  74.482  28.669  124.003 36.528  -49.52074      46.43451 
1 1 1 -12 -21 9  o 309.152 23.739  119.863   17.583  114.400   23.331  127.044   26.749  296.839 33.120  310.832 36.329  -13.99347      49.16029 
1 1 1 -12 -21 10 o 256.466 29.168  84.332    17.740  0.0000    0.0000  84.332    17.740  ?       ?       256.466 29.168  0.000000       29.16814 
1 1 1 -12 -21 11 o 275.708 37.607  100.946   24.380  64.458    55.267  109.762   27.166  198.535 78.292  285.650 40.529  -87.11458      88.16014 
1 1 1 -12 -21 12 o 182.592 22.870  42.126    9.8611  40.076    13.076  44.828    15.016  174.370 32.249  183.294 35.213  -8.924561      47.74829 
1 1 1 -12 -21 13 o 202.316 24.500  51.946    11.723  52.129    14.687  51.625    19.461  199.630 31.519  192.757 42.922  6.873276       53.25162 
1 1 1 -12 -21 14 f 81.123  29.513  7.1962    7.4815  7.1962    7.4815  0.0000    0.0000  81.123  29.513  ?       ?       0.000000       29.51267 
1 1 1 -12 -21 15 o 309.748 26.485  122.093   19.616  119.590   25.744  125.558   30.288  300.010 36.280  302.455 42.662  -2.445038      56.00276 
1 1 1 -12 -21 16 o 339.035 22.665  144.375   18.445  172.757   27.496  121.154   24.871  364.568 31.551  302.706 34.656  61.86194       46.86661 
1 1 1 -12 -21 17 o 219.216 43.883  67.859    22.414  0.0000    0.0000  67.859    22.414  ?       ?       219.216 43.883  0.000000       43.88349 
1 1 1 -12 -21 18 o 62.809  26.363  1.3173    6.7529  2.4062    7.3515  -4.5637   17.085  67.604  27.867  85.983  38.802  -18.37899      47.77187 
1 1 1 -12 -21 19 o 239.346 21.833  72.446    12.477  67.016    17.088  78.648    18.262  224.148 32.526  243.553 31.817  -19.40511      45.50003 
1 1 1 -12 -21 20 o 213.491 22.588  58.103    11.466  58.103    11.466  0.0000    0.0000  213.491 22.588  ?       ?       0.000000       22.58761 
1 1 1 -12 -21 21 o 158.040 25.986  32.795    9.5707  37.642    12.142  24.845    15.552  166.743 31.313  131.186 42.767  35.55719       53.00488 
1 1 1 -12 -21 22 o 118.449 31.707  19.402    9.2462  23.078    10.729  8.7920    18.227  128.216 34.080  103.090 43.294  25.12621       55.09874 
1 1 1 -12 -21 23 o 142.410 25.143  26.878    8.3286  24.836    9.2223  35.910    19.394  134.808 29.184  150.544 47.634  -15.73582      55.86288 
1 1 1 -12 -21 24 o 150.324 47.798  36.744    19.507  113.095   70.026  30.320    20.311  187.116 81.784  137.226 48.789  49.88948       95.23089 
1 1 1 -12 -21 25 o 145.319 23.393  27.924    7.9284  30.521    9.3145  21.093    15.106  150.215 26.660  118.682 42.087  31.53262       49.82089 
1 1 1 -12 -21 26 o 197.838 24.008  51.793    11.233  56.597    14.693  45.037    17.424  201.156 31.271  168.887 42.712  32.26976       52.93596 
1 1 1 -12 -21 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -21 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -20 1  o 280.603 21.136  98.096    14.213  100.547   18.814  94.838    21.694  280.819 28.128  269.364 34.124  11.45551       44.22259 
1 1 1 -12 -20 2  o 169.069 20.241  35.781    8.0979  38.652    10.204  30.896    13.310  174.276 24.964  151.402 36.782  22.87462       44.45314 
1 1 1 -12 -20 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -20 4  o 117.712 21.931  17.664    6.0031  17.699    7.0372  17.570    11.504  116.939 25.635  116.434 36.667  0.5052795      44.73937 
1 1 1 -12 -20 5  o 252.676 21.211  79.360    12.820  83.609    16.674  73.218    20.050  257.037 27.286  236.243 36.314  20.79346       45.42280 
1 1 1 -12 -20 6  o 281.904 30.355  101.340   20.334  101.340   20.334  0.0000    0.0000  281.904 30.355  ?       ?       0.000000       30.35451 
1 1 1 -12 -20 7  o 373.798 26.257  175.159   23.545  173.666   26.085  181.722   54.692  370.467 29.406  347.947 67.544  22.52020       73.66741 
1 1 1 -12 -20 8  f 360.772 16.965  159.665   14.735  149.449   19.680  172.698   22.228  346.396 23.675  371.877 24.902  -25.48148      34.35983 
1 1 1 -12 -20 9  o 218.704 16.525  58.830    8.6607  55.137    9.9034  70.838    17.857  210.863 19.681  234.418 32.420  -23.55481      37.92591 
1 1 1 -12 -20 10 o 529.020 30.535  354.441   38.833  340.217   68.500  361.177   47.140  488.263 59.327  528.122 37.210  -39.85925      70.03041 
1 1 1 -12 -20 11 o 268.839 24.310  90.507    15.608  105.811   20.143  67.515    24.690  288.579 29.319  220.796 47.713  67.78296       56.00119 
1 1 1 -12 -20 12 f 592.097 27.286  440.393   38.900  415.595   59.698  458.692   51.282  557.203 44.754  596.016 35.804  -38.81262      57.31349 
1 1 1 -12 -20 13 o 223.887 21.925  62.617    11.699  62.617    11.699  0.0000    0.0000  223.887 21.925  ?       ?       0.000000       21.92483 
1 1 1 -12 -20 14 o 103.442 26.457  13.925    6.6329  15.430    7.6107  9.1709    13.527  108.615 28.626  99.531  38.887  9.084175       48.28691 
1 1 1 -12 -20 15 o 334.341 27.652  141.876   22.121  166.846   29.447  109.532   33.513  358.047 34.492  277.098 52.006  80.94949       62.40425 
1 1 1 -12 -20 16 o 142.786 40.852  28.020    14.794  0.0000    0.0000  28.020    14.794  ?       ?       142.786 40.852  0.000000       40.85150 
1 1 1 -12 -20 17 o 249.920 17.678  77.319    10.597  88.488    13.138  56.516    17.930  266.297 20.595  204.504 37.704  61.79260       42.96239 
1 1 1 -12 -20 18 o 344.839 26.595  151.421   21.970  141.280   28.744  165.671   34.073  325.097 37.297  348.634 41.282  -23.53662      55.63528 
1 1 1 -12 -20 19 o 265.903 25.562  90.209    16.208  95.677    20.425  80.912    26.634  269.968 31.956  236.364 48.307  33.60414       57.92027 
1 1 1 -12 -20 20 o 200.628 22.500  51.109    10.711  48.998    10.835  141.500   70.897  196.027 23.353  246.746 90.678  -50.71878      93.63681 
1 1 1 -12 -20 21 o 142.251 27.829  26.808    9.2149  25.563    11.497  29.045    15.410  135.996 34.858  142.230 41.989  -6.233505      54.57264 
1 1 1 -12 -20 22 o 165.428 21.216  34.923    8.2784  28.178    9.6063  54.388    16.318  145.286 28.406  198.835 35.287  -53.54936      45.29950 
1 1 1 -12 -20 23 o 363.436 32.828  178.242   28.494  0.0000    0.0000  178.242   28.494  ?       ?       363.436 32.828  0.000000       32.82831 
1 1 1 -12 -20 24 o 145.419 26.442  28.226    8.9412  31.011    10.824  22.242    15.865  150.156 30.889  123.534 43.188  26.62179       53.09762 
1 1 1 -12 -20 25 o 126.820 20.872  20.930    6.1683  26.111    6.8998  0.3079    13.765  142.003 20.738  80.892  35.774  61.11060       41.35019 
1 1 1 -12 -20 26 o 79.231  29.450  7.3644    7.5153  7.3644    7.5153  0.0000    0.0000  79.231  29.450  ?       ?       0.000000       29.44970 
1 1 1 -12 -20 27 f 62.419  24.357  3.6620    5.3013  3.9279    5.9547  2.6457    11.640  65.257  25.710  78.148  33.756  -12.89066      42.43135 
1 1 1 -12 -20 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -20 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -19 1  o 196.242 13.707  47.142    6.4531  49.040    7.2124  39.522    14.449  199.892 15.056  172.775 35.816  27.11688       38.85208 
1 1 1 -12 -19 2  o 375.484 25.019  175.875   22.551  0.0000    0.0000  175.875   22.551  ?       ?       375.484 25.019  0.000000       25.01920 
1 1 1 -12 -19 3  o 413.579 17.083  209.506   17.020  205.951   22.966  213.838   25.351  407.459 23.446  414.216 25.474  -6.756897      34.62104 
1 1 1 -12 -19 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -19 5  o 153.742 16.169  29.150    5.9118  29.150    5.9118  0.0000    0.0000  153.742 16.169  ?       ?       0.000000       16.16924 
1 1 1 -12 -19 6  o 599.979 32.912  454.971   47.491  454.971   47.491  0.0000    0.0000  599.979 32.912  ?       ?       0.000000       32.91224 
1 1 1 -12 -19 7  o 234.409 15.692  67.279    8.8295  65.667    10.184  72.159    17.719  230.955 18.417  237.905 31.633  -6.949600      36.60396 
1 1 1 -12 -19 8  o 204.527 18.319  51.570    8.9499  55.075    12.932  48.348    12.399  209.245 26.171  195.610 26.972  13.63441       37.58162 
1 1 1 -12 -19 9  o 249.768 33.922  80.026    19.927  0.0000    0.0000  80.026    19.927  ?       ?       249.768 33.922  0.000000       33.92196 
1 1 1 -12 -19 10 o 151.489 22.714  28.871    8.0515  36.876    9.9540  13.720    13.693  170.990 24.839  110.506 39.966  60.48378       47.05603 
1 1 1 -12 -19 11 o 102.999 26.854  13.676    6.7452  13.019    9.0404  14.501    10.131  102.133 32.546  107.590 34.471  -5.457489      47.40800 
1 1 1 -12 -19 12 o 444.347 29.768  248.473   31.749  248.473   31.749  0.0000    0.0000  444.347 29.768  ?       ?       0.000000       29.76770 
1 1 1 -12 -19 13 o 210.320 18.466  54.614    9.2810  49.942    10.763  68.160    18.326  199.897 22.705  229.582 34.098  -29.68536      40.96580 
1 1 1 -12 -19 14 o 210.617 21.453  55.239    10.756  48.940    14.589  62.741    15.921  194.427 32.208  221.316 30.617  -26.88847      44.43845 
1 1 1 -12 -19 15 o 80.340  36.669  -8.1056   15.798  0.0000    0.0000  -8.1056   15.798  ?       ?       80.340  36.669  0.000000       36.66927 
1 1 1 -12 -19 16 o 213.662 19.516  56.670    9.9561  49.371    11.349  81.051    20.742  197.797 24.274  248.839 35.535  -51.04294      43.03456 
1 1 1 -12 -19 17 o 155.341 25.455  30.909    9.2160  41.507    11.778  14.172    14.801  179.533 28.093  111.657 41.361  67.87634       49.99999 
1 1 1 -12 -19 18 o 229.854 22.468  66.347    12.309  73.640    17.430  59.093    17.385  238.292 31.035  210.940 35.389  27.35266       47.06987 
1 1 1 -12 -19 19 o 110.708 29.370  16.207    7.9780  16.207    7.9780  0.0000    0.0000  110.708 29.370  ?       ?       0.000000       29.36974 
1 1 1 -12 -19 20 o 245.259 24.370  76.364    14.239  67.734    17.850  91.464    23.611  225.898 33.765  259.533 38.878  -33.63554      51.49348 
1 1 1 -12 -19 21 o 262.287 25.545  87.964    15.971  91.923    20.299  81.529    25.876  263.743 32.571  237.854 46.730  25.88875       56.96091 
1 1 1 -12 -19 22 o 387.323 46.367  215.687   42.497  0.0000    0.0000  215.687   42.497  ?       ?       387.323 46.367  0.000000       46.36743 
1 1 1 -12 -19 23 o 286.814 22.879  104.742   15.711  102.502   23.092  106.672   21.438  273.916 35.773  282.717 31.969  -8.800842      47.97586 
1 1 1 -12 -19 24 o 386.506 19.972  188.228   18.573  142.799   24.449  250.217   28.560  326.592 31.395  438.197 27.129  -111.6054      41.49235 
1 1 1 -12 -19 25 o 198.137 20.806  50.219    9.8042  50.219    9.8042  0.0000    0.0000  198.137 20.806  ?       ?       0.000000       20.80592 
1 1 1 -12 -19 26 o 166.984 21.239  36.080    8.3690  54.958    12.552  20.973    11.229  203.338 26.177  120.162 35.935  83.17603       44.45794 
1 1 1 -12 -19 27 o 173.663 17.553  38.313    7.2582  40.630    8.3423  31.097    14.724  177.726 19.777  141.762 40.816  35.96388       45.35554 
1 1 1 -12 -19 28 o 85.119  38.330  0.0507    16.570  0.0000    0.0000  0.0507    16.570  ?       ?       85.119  38.330  0.000000       38.33025 
1 1 1 -12 -19 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -19 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -18 1  o 446.955 33.884  253.492   36.291  0.0000    0.0000  253.492   36.291  ?       ?       446.955 33.884  0.000000       33.88436 
1 1 1 -12 -18 2  o 484.863 27.356  292.745   31.892  297.391   47.490  288.929   43.041  479.422 41.437  475.147 37.833  4.275482       56.11016 
1 1 1 -12 -18 3  o 265.347 20.747  86.835    13.185  83.446    17.378  91.434    20.241  257.715 28.400  268.604 31.832  -10.88901      42.65977 
1 1 1 -12 -18 4  o 272.431 21.929  91.681    14.301  98.984    18.976  82.080    21.758  281.059 28.353  252.508 36.771  28.55142       46.43275 
1 1 1 -12 -18 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -18 6  o 162.316 17.768  32.517    6.8491  40.167    9.1562  22.797    10.320  179.778 21.523  132.507 32.509  47.27144       38.98844 
1 1 1 -12 -18 7  o 70.977  22.641  6.0738    4.3741  5.9483    5.0588  6.4456    8.7072  71.988  24.418  83.333  31.546  -11.34449      39.89246 
1 1 1 -12 -18 8  o 142.316 37.188  26.519    12.916  0.0000    0.0000  26.519    12.916  ?       ?       142.316 37.188  0.000000       37.18812 
1 1 1 -12 -18 9  o 430.794 23.242  228.782   24.083  276.143   39.385  200.497   30.437  467.356 35.164  399.558 31.816  67.79797       47.42122 
1 1 1 -12 -18 10 o 560.241 25.117  387.923   33.886  397.097   44.711  375.543   51.943  562.068 33.096  541.648 40.004  20.42010       51.91958 
1 1 1 -12 -18 11 o 484.321 29.006  292.623   33.760  292.623   33.760  0.0000    0.0000  484.321 29.006  ?       ?       0.000000       29.00601 
1 1 1 -12 -18 12 o 528.685 33.754  352.871   42.858  429.651   61.171  278.842   60.065  574.601 44.441  452.669 56.166  121.9319       71.62145 
1 1 1 -12 -18 13 o 231.754 20.330  66.347    11.260  70.109    15.600  62.255    16.269  235.984 27.922  221.002 31.372  14.98151       41.99768 
1 1 1 -12 -18 14 o 221.022 29.999  62.093    15.594  0.0000    0.0000  62.093    15.594  ?       ?       221.022 29.999  0.000000       29.99850 
1 1 1 -12 -18 15 o 501.340 26.190  313.105   31.589  317.510   40.601  306.348   50.283  499.736 33.852  482.958 43.594  16.77740       55.19398 
1 1 1 -12 -18 16 o 162.970 24.835  33.650    9.4628  33.825    11.234  33.222    17.556  161.824 29.855  156.467 44.417  5.358047       53.51805 
1 1 1 -12 -18 17 o 170.566 22.468  36.566    9.0273  36.991    11.471  35.875    14.631  169.426 29.091  163.741 37.781  5.684799       47.68316 
1 1 1 -12 -18 18 o 309.487 23.373  119.663   17.335  119.663   17.335  0.0000    0.0000  309.487 23.373  ?       ?       0.000000       23.37320 
1 1 1 -12 -18 19 f 263.613 19.625  86.252    12.400  74.596    17.329  98.483    17.751  240.391 30.548  278.644 26.714  -38.25307      40.58149 
1 1 1 -12 -18 20 o 270.066 23.925  91.976    15.438  83.066    19.265  107.965   25.808  252.156 32.393  283.621 38.699  -31.46487      50.46695 
1 1 1 -12 -18 21 o 201.693 41.816  56.668    19.693  0.0000    0.0000  56.668    19.693  ?       ?       201.693 41.816  0.000000       41.81592 
1 1 1 -12 -18 22 o 56.722  24.482  -0.1716   6.1135  -0.2959   6.6026  0.5750    16.186  58.597  25.367  90.133  39.358  -31.53539      46.82474 
1 1 1 -12 -18 23 o 103.402 28.062  14.243    7.1828  14.458    7.9903  13.334    16.396  104.038 30.103  109.650 42.821  -5.612358      52.34309 
1 1 1 -12 -18 24 f 152.573 21.037  29.752    7.5428  29.752    7.5428  0.0000    0.0000  152.573 21.037  ?       ?       0.000000       21.03666 
1 1 1 -12 -18 25 o 106.276 25.830  15.128    6.5616  19.460    8.0302  6.4227    11.382  119.863 28.221  86.484  35.043  33.37842       44.99391 
1 1 1 -12 -18 26 o 55.429  23.401  0.9433    5.3696  -1.6123   5.7580  17.991    14.872  51.342  22.896  113.845 41.581  -62.50306      47.46760 
1 1 1 -12 -18 27 o 85.347  37.660  1.5152    15.174  0.0000    0.0000  1.5152    15.174  ?       ?       85.347  37.660  0.000000       37.66037 
1 1 1 -12 -18 28 o 66.680  26.320  4.0837    6.2513  1.3728    7.0765  13.716    13.339  62.654  26.675  101.695 38.914  -39.04069      47.17871 
1 1 1 -12 -18 29 o 138.853 19.449  25.068    6.3411  29.048    7.1092  9.5805    14.025  149.194 20.260  93.581  38.524  55.61319       43.52684 
1 1 1 -12 -18 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -17 1  o 367.672 24.398  167.100   21.534  168.418   29.339  165.561   31.708  365.334 33.641  360.615 36.941  4.719299       49.96398 
1 1 1 -12 -17 2  f 210.749 18.506  54.598    9.3206  44.826    11.845  70.487    15.104  188.844 26.726  237.562 26.803  -48.71742      37.85067 
1 1 1 -12 -17 3  o 171.800 19.006  36.441    7.7514  39.967    9.5418  29.601    13.292  179.242 22.548  150.643 36.856  28.59961       43.20629 
1 1 1 -12 -17 4  o 170.772 15.542  35.738    6.3375  35.738    6.3375  0.0000    0.0000  170.772 15.542  ?       ?       0.000000       15.54178 
1 1 1 -12 -17 5  o 527.165 21.154  340.254   26.868  323.727   35.825  361.499   40.619  510.948 29.164  538.923 31.354  -27.97498      42.82070 
1 1 1 -12 -17 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -17 7  o 162.095 68.389  14.261    45.814  0.0000    0.0000  14.261    45.814  ?       ?       162.095 68.389  0.000000       68.38908 
1 1 1 -12 -17 8  o 460.540 24.560  261.027   27.208  250.295   43.135  268.118   35.063  443.615 40.730  463.945 31.491  -20.32938      51.48412 
1 1 1 -12 -17 9  o 357.433 25.556  157.817   21.907  161.245   30.785  154.301   31.181  357.313 36.186  348.850 37.617  8.463593       52.19632 
1 1 1 -12 -17 10 o 434.984 40.873  241.208   42.420  241.208   42.420  0.0000    0.0000  434.984 40.873  ?       ?       0.000000       40.87336 
1 1 1 -12 -17 11 o 604.607 29.305  453.593   42.649  424.232   65.064  475.713   56.473  572.196 47.528  613.364 38.328  -41.16864      61.05717 
1 1 1 -12 -17 12 o 358.406 19.874  157.441   17.129  150.953   21.109  169.953   29.312  349.316 25.199  367.503 33.401  -18.18668      41.84089 
1 1 1 -12 -17 13 o 594.806 35.330  446.046   50.506  0.0000    0.0000  446.046   50.506  ?       ?       594.806 35.330  0.000000       35.33010 
1 1 1 -12 -17 14 o 455.745 29.808  259.519   32.617  155.709   67.714  290.882   37.220  313.766 86.574  481.251 32.220  -167.4854      92.37491 
1 1 1 -12 -17 15 f 530.722 32.639  354.739   41.618  299.525   57.797  414.196   59.976  473.288 51.407  563.930 44.411  -90.64130      67.93403 
1 1 1 -12 -17 16 o 414.461 27.802  214.645   27.658  178.584   41.096  244.502   37.393  366.133 47.619  437.780 35.689  -71.64661      59.50917 
1 1 1 -12 -17 17 o 147.777 20.784  27.346    7.2105  27.346    7.2105  0.0000    0.0000  147.777 20.784  ?       ?       0.000000       20.78419 
1 1 1 -12 -17 18 o 238.723 20.560  70.655    11.734  78.412    16.597  62.903    16.592  248.850 28.118  221.025 32.026  27.82530       42.61795 
1 1 1 -12 -17 19 o 317.543 20.502  124.875   15.634  90.773    22.968  154.314   21.340  262.836 37.237  350.862 25.364  -88.02640      45.05510 
1 1 1 -12 -17 20 o 84.112  35.798  1.7529    12.737  0.0000    0.0000  1.7529    12.737  ?       ?       84.112  35.798  0.000000       35.79756 
1 1 1 -12 -17 21 f 170.560 21.391  36.669    8.6149  30.307    10.904  47.235    14.053  151.454 30.870  189.581 31.830  -38.12682      44.34092 
1 1 1 -12 -17 22 f 64.828  25.680  3.1879    5.9702  2.1630    6.8484  6.4332    12.186  65.373  26.917  90.261  36.372  -24.88807      45.24878 
1 1 1 -12 -17 23 o 284.876 22.264  102.318   15.191  102.318   15.191  0.0000    0.0000  284.876 22.264  ?       ?       0.000000       22.26431 
1 1 1 -12 -17 24 o 126.255 29.062  21.380    8.6748  21.175    8.7455  33.921    68.389  125.527 29.381  164.832 75.631  -39.30496      81.13762 
1 1 1 -12 -17 25 o 39.118  18.648  -6.0312   4.8796  -5.9295   5.4041  -6.4802   11.355  42.176  19.966  66.342  30.578  -24.16608      36.51916 
1 1 1 -12 -17 26 o 180.829 34.118  45.479    14.349  0.0000    0.0000  45.479    14.349  ?       ?       180.829 34.118  0.000000       34.11799 
1 1 1 -12 -17 27 o 157.214 36.831  35.915    13.733  0.0000    68.151  37.435    14.020  135.559 65.873  160.518 36.946  -24.95911      75.52630 
1 1 1 -12 -17 28 o 85.095  24.031  9.7303    5.1526  12.929    5.4558  -16.6773  15.675  98.045  23.379  67.846  32.629  30.19939       40.13995 
1 1 1 -12 -17 29 o 133.195 25.960  24.195    8.0475  20.390    9.0788  38.147    17.385  119.247 31.187  152.643 44.472  -33.39624      54.31747 
1 1 1 -12 -17 30 o 210.372 21.083  57.912    10.564  57.912    10.564  0.0000    0.0000  210.372 21.083  ?       ?       0.000000       21.08274 
1 1 1 -12 -17 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -16 1  o 272.376 21.562  91.221    14.063  88.157    18.080  95.915    22.377  265.892 28.615  275.607 34.375  -9.714722      44.72686 
1 1 1 -12 -16 2  o 236.078 14.840  67.917    8.4152  67.794    9.7281  68.284    16.773  235.477 17.231  233.244 30.518  2.233200       35.04683 
1 1 1 -12 -16 3  o 666.532 37.765  556.612   60.522  556.612   60.522  0.0000    0.0000  666.532 37.765  ?       ?       0.000000       37.76532 
1 1 1 -12 -16 4  o 118.676 13.862  17.308    3.8970  15.532    4.4018  23.746    8.3813  111.840 16.823  136.928 26.309  -25.08814      31.22829 
1 1 1 -12 -16 5  o 405.211 23.537  201.405   22.927  183.934   34.009  215.960   31.041  382.581 37.293  417.249 31.037  -34.66809      48.51877 
1 1 1 -12 -16 6  o 160.139 32.612  32.794    12.180  0.0000    0.0000  32.794    12.180  ?       ?       160.139 32.612  0.000000       32.61241 
1 1 1 -12 -16 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -16 8  o 455.556 51.765  268.743   55.924  0.0000    0.0000  268.743   55.924  ?       ?       455.556 51.765  0.000000       51.76486 
1 1 1 -12 -16 9  o 430.639 27.406  228.684   28.345  228.684   28.345  0.0000    0.0000  430.639 27.406  ?       ?       0.000000       27.40625 
1 1 1 -12 -16 10 o 465.841 21.278  265.356   23.867  289.371   35.478  245.504   32.257  483.279 30.564  445.136 30.195  38.14258       42.96396 
1 1 1 -12 -16 11 o 550.172 32.007  375.943   42.330  410.228   60.512  343.090   59.235  567.514 44.522  516.513 48.054  51.00092       65.50830 
1 1 1 -12 -16 12 o 438.704 25.354  237.010   26.739  264.376   48.470  225.038   32.058  454.276 44.776  425.183 31.454  29.09271       54.71949 
1 1 1 -12 -16 13 o 339.797 24.648  142.445   20.083  0.0000    0.0000  142.445   20.083  ?       ?       339.797 24.648  0.000000       24.64807 
1 1 1 -12 -16 14 o 159.517 16.287  31.273    6.1844  28.371    7.1013  40.386    12.583  151.152 19.946  178.193 30.334  -27.04124      36.30434 
1 1 1 -12 -16 15 o 286.216 18.111  100.324   12.450  110.797   14.732  74.144    23.292  300.267 20.444  238.149 42.048  62.11864       46.75472 
1 1 1 -12 -16 16 o 196.113 27.599  48.520    12.706  48.520    12.706  0.0000    0.0000  196.113 27.599  ?       ?       0.000000       27.59924 
1 1 1 -12 -16 17 o 609.595 28.507  463.507   41.838  426.284   64.438  490.634   55.011  568.753 47.358  620.570 36.884  -51.81720      60.02689 
1 1 1 -12 -16 18 o 348.781 18.424  149.334   15.459  148.355   20.894  150.517   22.978  345.129 25.251  346.579 27.692  -1.449402      37.47573 
1 1 1 -12 -16 19 f 85.550  34.855  4.4192    11.332  0.0000    0.0000  4.4192    11.332  ?       ?       85.550  34.855  0.000000       34.85490 
1 1 1 -12 -16 20 o 354.701 21.507  156.037   18.331  156.947   29.439  155.461   23.427  347.916 35.547  350.896 27.883  -2.979431      45.17805 
1 1 1 -12 -16 21 o 376.950 19.510  175.780   17.695  181.396   24.435  169.587   25.657  378.875 26.889  364.702 29.389  14.17334       39.83366 
1 1 1 -12 -16 22 o 333.220 18.061  137.294   14.475  134.798   19.013  140.735   22.327  327.085 24.250  331.884 28.129  -4.799072      37.13914 
1 1 1 -12 -16 23 o 233.444 29.367  70.782    16.185  72.003    16.525  41.980    80.266  235.256 29.760  180.593 82.514  54.66295       87.71635 
1 1 1 -12 -16 24 o 148.513 17.153  27.591    6.0373  34.583    6.9187  5.2718    12.361  166.369 17.487  87.937  36.180  78.43188       40.18408 
1 1 1 -12 -16 25 o 59.244  24.295  1.9135    5.5501  1.9770    6.1027  1.6096    13.348  61.627  25.395  83.726  36.156  -22.09976      44.18317 
1 1 1 -12 -16 26 o 132.539 42.874  25.699    15.646  0.0000    0.0000  25.699    15.646  ?       ?       132.539 42.874  0.000000       42.87355 
1 1 1 -12 -16 27 o 213.675 19.619  58.001    10.008  56.991    10.103  110.482   72.836  211.580 20.017  190.301 83.287  21.27956       85.65857 
1 1 1 -12 -16 28 o 108.160 26.107  15.939    6.7387  17.142    7.5379  11.151    15.038  111.448 28.043  99.768  40.333  11.67972       49.12355 
1 1 1 -12 -16 29 o 165.923 19.524  35.469    7.6712  35.469    7.6712  0.0000    0.0000  165.923 19.524  ?       ?       0.000000       19.52364 
1 1 1 -12 -16 30 o 143.401 23.404  27.540    7.8235  32.785    9.4706  16.272    13.883  154.844 26.272  105.879 39.888  48.96486       47.76265 
1 1 1 -12 -16 31 o 145.891 74.002  167.115   134.046 167.115   134.046 0.0000    0.0000  145.891 74.002  ?       ?       0.000000       74.00191 
1 1 1 -12 -15 1  o 190.782 17.453  44.593    7.9498  45.263    10.298  43.604    12.507  191.254 22.748  186.324 28.726  4.929459       36.64176 
1 1 1 -12 -15 2  o 289.866 29.212  104.239   20.164  104.239   20.164  0.0000    0.0000  289.866 29.212  ?       ?       0.000000       29.21199 
1 1 1 -12 -15 3  o 686.099 27.402  577.871   45.298  606.981   60.394  540.437   68.489  699.057 35.906  655.186 43.546  43.87146       56.43968 
1 1 1 -12 -15 4  o 212.143 18.232  55.084    9.2473  53.717    12.273  56.879    14.065  208.230 24.906  213.676 27.933  -5.445709      37.42424 
1 1 1 -12 -15 5  o 424.470 46.403  229.115   46.779  0.0000    0.0000  229.115   46.779  ?       ?       424.470 46.403  0.000000       46.40340 
1 1 1 -12 -15 6  o 155.174 16.704  29.559    6.1593  37.617    8.7072  21.488    8.7139  174.530 21.092  129.917 28.562  44.61327       35.50560 
1 1 1 -12 -15 7  o 464.409 25.555  264.488   28.542  271.552   44.698  259.625   37.087  465.329 40.181  457.432 33.822  7.897308       52.52105 
1 1 1 -12 -15 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -15 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -15 10 o 331.694 18.639  134.189   14.866  137.511   18.298  127.739   25.497  334.950 22.763  319.930 33.507  15.02005       40.50784 
1 1 1 -12 -15 11 o 442.669 19.590  238.969   20.884  255.693   29.927  223.097   29.156  455.777 27.323  425.241 28.565  30.53564       39.52902 
1 1 1 -12 -15 12 o 228.151 28.459  64.918    15.336  0.0000    0.0000  64.918    15.336  ?       ?       228.151 28.459  0.000000       28.45913 
1 1 1 -12 -15 13 o 477.792 28.951  282.077   33.239  297.060   47.487  267.685   46.541  484.890 40.947  459.374 42.445  25.51575       58.97695 
1 1 1 -12 -15 14 o 304.012 23.452  113.788   17.080  120.912   23.672  106.050   24.669  310.907 31.993  289.590 36.063  21.31674       48.20945 
1 1 1 -12 -15 15 o 325.731 33.489  133.343   25.961  133.343   25.961  0.0000    0.0000  325.731 33.489  ?       ?       0.000000       33.48941 
1 1 1 -12 -15 16 o 265.017 15.894  85.739    10.122  90.952    13.231  78.382    15.719  272.047 20.291  250.865 26.347  21.18265       33.25468 
1 1 1 -12 -15 17 o 324.750 17.645  129.023   13.782  131.758   18.652  125.734   20.455  326.415 23.832  317.786 26.915  8.629333       35.94975 
1 1 1 -12 -15 18 o 313.474 26.654  122.605   19.981  0.0000    0.0000  122.605   19.981  ?       ?       313.474 26.654  0.000000       26.65384 
1 1 1 -12 -15 19 o 215.909 18.939  57.531    9.7722  56.381    13.962  58.635    13.682  211.003 28.106  215.667 26.859  -4.663681      38.87586 
1 1 1 -12 -15 20 o 287.940 16.683  101.707   11.548  98.966    15.054  105.626   18.000  282.265 22.271  290.228 25.963  -7.963013      34.20651 
1 1 1 -12 -15 21 o 343.078 21.313  146.004   17.565  117.048   27.927  164.959   22.595  297.166 39.936  362.427 25.996  -65.26099      47.65137 
1 1 1 -12 -15 22 o 379.223 40.393  192.132   36.413  192.132   36.413  0.0000    0.0000  379.223 40.393  ?       ?       0.000000       40.39287 
1 1 1 -12 -15 23 o 163.934 16.208  33.325    6.3308  46.192    7.4700  0.5218    11.927  193.265 16.158  79.256  34.201  114.0087       37.82558 
1 1 1 -12 -15 24 o 59.834  24.198  2.2261    5.4149  4.5638    6.0391  -7.3603   12.230  69.059  26.242  68.946  31.762  0.1131363      41.20025 
1 1 1 -12 -15 25 o 287.129 37.825  112.793   25.583  0.0000    0.0000  112.793   25.583  ?       ?       287.129 37.825  0.000000       37.82524 
1 1 1 -12 -15 26 o 97.949  22.231  12.573    5.1362  12.369    5.8709  13.238    10.604  96.572  24.991  101.324 35.316  -4.752129      43.26360 
1 1 1 -12 -15 27 o 239.338 20.082  72.650    11.497  74.795    16.754  70.740    15.805  236.121 30.072  230.296 29.073  5.824188       41.82770 
1 1 1 -12 -15 28 o 95.450  25.275  12.301    5.9155  12.301    5.9155  0.0000    0.0000  95.450  25.275  ?       ?       0.000000       25.27505 
1 1 1 -12 -15 29 o 99.698  26.716  13.664    6.5601  11.328    7.4953  21.312    13.562  91.308  29.685  119.018 39.982  -27.71001      49.79692 
1 1 1 -12 -15 30 o 38.592  18.540  -6.6876   5.0298  -6.7477   5.4668  -6.3563   12.840  40.829  19.539  68.972  32.042  -28.14277      37.52972 
1 1 1 -12 -15 31 o 140.592 36.539  30.399    12.514  0.0000    0.0000  30.399    12.514  ?       ?       140.592 36.539  0.000000       36.53870 
1 1 1 -12 -14 1  o 430.845 31.410  229.399   32.447  229.399   32.447  0.0000    0.0000  430.845 31.410  ?       ?       0.000000       31.40983 
1 1 1 -12 -14 2  f 751.377 41.020  704.491   74.128  714.248   105.911 695.120   103.787 743.446 59.505  733.705 59.092  9.741394       83.86090 
1 1 1 -12 -14 3  o 393.954 17.898  188.808   16.978  181.098   24.173  196.314   23.852  384.097 26.225  400.319 24.801  -16.22244      36.09496 
1 1 1 -12 -14 4  o 485.992 32.003  291.480   37.340  0.0000    0.0000  291.480   37.340  ?       ?       485.992 32.003  0.000000       32.00316 
1 1 1 -12 -14 5  o 82.694  19.977  8.6442    3.9431  10.161    4.8642  5.7371    6.7342  89.615  22.514  76.284  27.961  13.33103       35.89884 
1 1 1 -12 -14 6  o 69.231  20.159  5.9375    3.5731  5.2130    4.7238  6.9064    5.4628  68.551  23.587  76.939  25.362  -8.388046      34.63540 
1 1 1 -12 -14 7  o 530.512 34.835  348.443   44.370  345.547   57.784  352.603   69.260  523.400 46.203  523.823 55.616  -0.4237061     72.30360 
1 1 1 -12 -14 8  o 393.303 33.212  191.697   31.241  191.697   31.241  0.0000    0.0000  393.303 33.212  ?       ?       0.000000       33.21197 
1 1 1 -12 -14 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -14 10 o 516.834 53.656  342.880   65.976  0.0000    0.0000  342.880   65.976  ?       ?       516.834 53.656  0.000000       53.65570 
1 1 1 -12 -14 11 o 316.795 32.907  124.933   24.802  0.0000    0.0000  124.933   24.802  ?       ?       316.795 32.907  0.000000       32.90748 
1 1 1 -12 -14 12 f 175.196 14.224  37.445    5.9647  35.301    6.7887  44.702    12.491  169.710 16.789  188.941 28.249  -19.23041      32.86138 
1 1 1 -12 -14 13 o 159.142 14.312  30.950    5.4400  29.443    6.1441  36.417    11.703  154.835 16.700  169.777 29.630  -14.94151      34.01203 
1 1 1 -12 -14 14 o 157.211 15.981  30.311    5.9812  30.311    5.9812  0.0000    0.0000  157.211 15.981  ?       ?       0.000000       15.98069 
1 1 1 -12 -14 15 o 267.951 17.503  87.684    11.261  90.408    18.177  85.987    14.345  269.627 28.347  264.291 22.702  5.336334       36.31749 
1 1 1 -12 -14 16 o 294.612 17.898  106.061   12.670  76.269    20.056  125.847   16.345  245.159 34.868  320.249 21.260  -75.09019      40.83868 
1 1 1 -12 -14 17 f 379.263 27.770  178.547   25.251  0.0000    0.0000  178.547   25.251  ?       ?       379.263 27.770  0.000000       27.77017 
1 1 1 -12 -14 18 o 623.238 30.888  485.123   46.331  501.091   103.338 481.105   51.832  589.401 74.267  617.809 34.893  -28.40747      82.05570 
1 1 1 -12 -14 19 o 409.591 21.820  206.738   21.499  169.297   34.950  229.528   27.268  361.378 40.770  429.630 26.417  -68.25253      48.58020 
1 1 1 -12 -14 20 o 438.715 26.793  240.240   28.243  214.352   40.224  265.416   39.666  404.974 41.738  455.026 36.412  -50.05133      55.38838 
1 1 1 -12 -14 21 o 317.240 23.767  125.430   18.071  125.430   18.071  0.0000    0.0000  317.240 23.767  ?       ?       0.000000       23.76739 
1 1 1 -12 -14 22 o 110.903 22.512  15.776    5.8215  22.956    7.5169  5.0164    9.2020  133.897 24.141  80.360  31.866  53.53651       39.97776 
1 1 1 -12 -14 23 o 287.591 23.270  103.878   16.019  110.660   21.602  95.594    23.875  292.587 31.056  267.436 38.051  25.15131       49.11517 
1 1 1 -12 -14 24 f 81.746  32.907  4.9987    9.9636  0.0000    0.0000  4.9987    9.9636  ?       ?       81.746  32.907  0.000000       32.90691 
1 1 1 -12 -14 25 o 97.589  25.609  12.536    6.1081  8.0377    7.4126  22.052    10.781  82.994  29.477  127.004 34.343  -44.01032      45.25891 
1 1 1 -12 -14 26 o 273.444 19.469  93.801    12.769  81.858    19.611  102.591   16.823  246.251 33.884  282.720 24.902  -36.46852      42.05002 
1 1 1 -12 -14 27 o 182.316 18.887  42.003    8.1930  42.003    8.1930  0.0000    0.0000  182.316 18.887  ?       ?       0.000000       18.88713 
1 1 1 -12 -14 28 o 107.441 27.154  15.711    7.0454  16.611    8.4301  13.627    12.830  109.412 30.681  102.920 38.435  6.491714       49.17939 
1 1 1 -12 -14 29 o 252.310 16.654  80.059    10.088  92.739    13.552  64.300    15.108  268.476 21.077  216.897 29.625  51.57901       36.35722 
1 1 1 -12 -14 30 o 154.596 32.770  34.335    11.851  0.0000    0.0000  34.335    11.851  ?       ?       154.596 32.770  0.000000       32.77040 
1 1 1 -12 -14 31 o 109.886 27.599  17.040    7.3110  16.003    8.7800  19.386    13.203  104.738 31.875  111.976 39.379  -7.237869      50.66309 
1 1 1 -12 -14 32 o 104.318 28.623  15.601    7.4253  13.715    8.9035  19.909    13.456  97.275  32.390  112.331 39.733  -15.05618      51.26276 
1 1 1 -12 -13 1  o 604.608 25.347  446.791   36.916  445.340   53.002  448.159   51.447  599.549 36.795  601.957 35.559  -2.408325      51.16920 
1 1 1 -12 -13 2  o 220.709 17.026  59.429    9.0023  64.339    13.214  55.175    12.298  228.504 24.326  211.371 24.556  17.13371       34.56505 
1 1 1 -12 -13 3  o 919.036 65.322  1094.45   143.990 0.0000    0.0000  1094.45   143.990 ?       ?       919.036 65.322  0.000000       65.32226 
1 1 1 -12 -13 4  o 137.747 11.229  23.102    3.7020  22.103    4.8003  24.569    5.8153  134.238 15.072  141.268 17.419  -7.029861      23.03489 
1 1 1 -12 -13 5  o 75.375  15.112  7.1276    2.6541  7.6887    3.0398  5.3279    5.4443  78.167  16.620  71.119  25.262  7.047760       30.23904 
1 1 1 -12 -13 6  o 98.293  17.138  12.054    3.9191  11.855    5.0012  12.370    6.3087  96.832  21.907  98.919  26.058  -2.087524      34.04340 
1 1 1 -12 -13 7  o 107.782 21.318  14.614    5.3507  14.614    5.3507  0.0000    0.0000  107.782 21.318  ?       ?       0.000000       21.31820 
1 1 1 -12 -13 8  o 444.629 24.499  241.706   26.197  237.196   40.642  244.913   34.264  436.245 39.000  445.584 32.066  -9.338989      50.49019 
1 1 1 -12 -13 9  o 1149.45 44.500  1650.08   123.257 1534.96   175.884 1761.17   172.781 1085.35 67.457  1170.16 61.375  -84.81165      91.19942 
1 1 1 -12 -13 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -13 11 o 430.400 20.084  225.695   20.812  191.800   35.776  243.033   25.587  391.809 38.310  445.830 23.859  -54.02133      45.13195 
1 1 1 -12 -13 12 o 512.299 20.101  319.662   24.812  304.832   35.983  333.105   34.260  497.496 30.100  521.026 27.332  -23.53012      40.65776 
1 1 1 -12 -13 13 o 378.804 25.388  176.141   23.084  176.141   23.084  0.0000    0.0000  378.804 25.388  ?       ?       0.000000       25.38827 
1 1 1 -12 -13 14 o 575.846 27.515  407.419   38.142  387.041   45.196  457.848   71.098  558.800 33.657  599.090 49.601  -40.28979      59.94221 
1 1 1 -12 -13 15 o 57.915  21.495  3.1599    4.0011  -3.2893   4.8718  16.523    7.0128  44.420  20.308  113.923 26.064  -69.50326      33.04161 
1 1 1 -12 -13 16 o 402.120 21.997  198.045   21.273  188.565   38.401  202.242   25.553  385.128 41.979  405.141 26.266  -20.01266      49.51925 
1 1 1 -12 -13 17 o 157.827 27.952  31.558    10.261  0.0000    0.0000  31.558    10.261  ?       ?       157.827 27.952  0.000000       27.95235 
1 1 1 -12 -13 18 o 327.094 16.833  130.602   13.248  125.489   18.136  136.452   19.399  318.861 23.729  332.378 24.344  -13.51782      33.99557 
1 1 1 -12 -13 19 o 184.854 15.166  41.850    6.7089  38.746    8.3659  47.445    11.230  176.868 19.939  194.824 24.410  -17.95570      31.51825 
1 1 1 -12 -13 20 o 248.206 28.043  77.539    16.510  77.539    16.510  0.0000    0.0000  248.206 28.043  ?       ?       0.000000       28.04311 
1 1 1 -12 -13 21 o 338.891 24.511  143.021   19.919  185.095   28.319  101.824   28.022  382.424 30.936  276.581 43.392  105.8425       53.29105 
1 1 1 -12 -13 22 o 108.223 20.976  14.919    5.2827  13.574    6.0193  19.428    11.021  102.483 24.634  121.506 35.411  -19.02243      43.13660 
1 1 1 -12 -13 23 o 104.605 32.469  14.125    9.0547  0.0000    0.0000  14.125    9.0547  ?       ?       104.605 32.469  0.000000       32.46874 
1 1 1 -12 -13 24 o 361.895 22.189  163.956   19.293  169.503   32.290  160.877   24.060  356.004 38.164  354.517 28.347  1.486969       47.54006 
1 1 1 -12 -13 25 o 71.585  26.421  5.3809    6.0296  10.387    7.2670  -5.6802   10.802  90.414  29.217  66.146  30.241  24.26832       42.04888 
1 1 1 -12 -13 26 o 100.409 32.276  13.247    8.8761  13.247    8.8761  0.0000    0.0000  100.409 32.276  ?       ?       0.000000       32.27554 
1 1 1 -12 -13 27 o 355.763 32.301  169.618   27.441  170.770   32.797  166.929   50.103  348.513 39.686  302.609 69.977  45.90387       80.44729 
1 1 1 -12 -13 28 f 184.908 17.008  42.967    7.5078  45.893    9.7413  38.686    11.783  188.861 21.762  168.653 30.040  20.20857       37.09422 
1 1 1 -12 -13 29 o 182.599 37.916  48.931    16.168  0.0000    0.0000  48.931    16.168  ?       ?       182.599 37.916  0.000000       37.91649 
1 1 1 -12 -13 30 o 304.554 19.996  118.949   14.621  112.601   18.404  129.813   24.075  289.894 26.592  303.010 33.467  -13.11624      42.74539 
1 1 1 -12 -13 31 o 62.487  26.560  1.6508    6.9963  2.2020    9.4067  0.9684    10.466  70.948  30.492  71.700  31.470  -0.7519531     43.81948 
1 1 1 -12 -13 32 o 200.456 21.492  52.943    10.239  50.060    11.814  61.645    20.523  191.052 26.312  191.491 45.135  -0.4390259     52.24467 
1 1 1 -12 -12 1  o 793.341 32.345  773.155   61.820  782.711   90.632  764.841   84.540  790.260 47.727  782.800 44.922  7.460022       65.54253 
1 1 1 -12 -12 2  o 473.912 34.772  277.442   39.507  0.0000    0.0000  277.442   39.507  ?       ?       473.912 34.772  0.000000       34.77210 
1 1 1 -12 -12 3  o 679.842 28.648  565.696   46.914  547.284   69.918  580.774   63.272  662.533 43.961  685.138 38.406  -22.60541      58.37402 
1 1 1 -12 -12 4  o 107.705 14.518  14.298    3.6789  17.450    5.2428  11.241    5.1638  118.461 18.972  94.272  22.915  24.18835       29.74930 
1 1 1 -12 -12 5  o 76.819  18.390  7.4459    3.3652  7.8516    4.3740  6.8574    5.2681  79.224  22.058  76.399  24.890  2.824226       33.25795 
1 1 1 -12 -12 6  o 318.644 21.566  123.962   16.492  123.962   16.492  0.0000    0.0000  318.644 21.566  ?       ?       0.000000       21.56560 
1 1 1 -12 -12 7  o 469.454 18.775  267.862   21.236  288.113   31.208  250.400   28.980  485.234 26.743  452.283 26.658  32.95044       37.76078 
1 1 1 -12 -12 8  o 917.885 36.726  1039.51   81.220  1046.83   114.931 1032.21   114.793 910.954 52.481  904.310 52.809  6.644104       74.45203 
1 1 1 -12 -12 9  o 327.053 27.685  131.559   21.654  0.0000    0.0000  131.559   21.654  ?       ?       327.053 27.685  0.000000       27.68457 
1 1 1 -12 -12 10 o 643.236 31.414  508.501   48.636  492.827   78.563  518.242   61.931  623.295 52.702  645.885 39.912  -22.59058      66.10948 
1 1 1 -12 -12 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -12 12 f 425.073 23.631  220.867   24.155  216.369   28.670  231.872   44.844  419.527 28.475  429.202 43.895  -9.674927      52.32168 
1 1 1 -12 -12 13 o 627.322 28.960  483.211   43.742  443.371   53.950  559.649   74.728  597.380 37.598  666.433 46.742  -69.05249      59.98740 
1 1 1 -12 -12 14 o 349.893 19.587  149.320   16.480  131.329   20.989  178.237   26.610  326.540 26.862  380.102 29.221  -53.56177      39.69181 
1 1 1 -12 -12 15 f 527.396 24.063  340.413   30.558  295.306   41.084  396.270   45.717  487.312 35.157  565.513 33.638  -78.20126      48.65690 
1 1 1 -12 -12 16 o 396.634 35.292  196.549   33.442  0.0000    0.0000  196.549   33.442  ?       ?       396.634 35.292  0.000000       35.29202 
1 1 1 -12 -12 17 f 180.648 14.902  39.872    6.4413  30.625    9.7828  46.949    8.5582  155.778 26.990  195.572 18.340  -39.79402      32.63097 
1 1 1 -12 -12 18 o 597.813 27.211  441.130   39.170  410.799   65.196  458.262   48.999  563.647 48.378  605.846 33.632  -42.19836      58.92002 
1 1 1 -12 -12 19 o 116.416 27.910  17.417    7.7424  17.417    7.7424  0.0000    0.0000  116.416 27.910  ?       ?       0.000000       27.90984 
1 1 1 -12 -12 20 o 131.364 19.239  21.540    5.9208  27.346    8.1277  14.975    8.6424  147.276 23.660  108.181 31.309  39.09548       39.24327 
1 1 1 -12 -12 21 f 344.559 24.064  147.429   19.892  161.306   28.770  134.721   27.533  355.742 33.908  323.875 35.810  31.86716       49.31660 
1 1 1 -12 -12 22 o 124.883 35.100  20.536    11.020  0.0000    0.0000  20.536    11.020  ?       ?       124.883 35.100  0.000000       35.10020 
1 1 1 -12 -12 23 o 323.116 16.742  128.330   13.016  130.656   18.677  126.135   18.148  322.964 24.129  317.429 23.856  5.535461       33.93053 
1 1 1 -12 -12 24 o 69.766  26.880  4.3400    6.3943  2.1043    8.3670  7.4790    9.9144  70.873  29.517  87.529  33.535  -16.65648      44.67525 
1 1 1 -12 -12 25 f 206.320 22.125  53.773    10.849  43.227    14.466  67.330    16.401  179.057 34.716  226.785 30.747  -47.72841      46.37479 
1 1 1 -12 -12 26 o 262.351 22.161  87.035    13.905  94.917    14.862  31.657    39.391  273.749 22.691  153.036 63.915  120.7128       67.82324 
1 1 1 -12 -12 27 o 251.645 19.205  79.562    11.579  90.300    19.072  73.293    14.573  260.454 30.934  237.782 25.799  22.67189       40.27995 
1 1 1 -12 -12 28 o 113.836 25.372  17.330    6.7947  21.307    8.6383  10.878    11.004  124.871 29.182  95.089  35.578  29.78217       46.01449 
1 1 1 -12 -12 29 o 192.071 24.653  48.603    11.168  63.582    108.284 48.442    11.228  156.618 77.476  191.620 24.857  -35.00203      81.36571 
1 1 1 -12 -12 30 o 154.478 22.106  31.305    8.0095  38.999    12.546  26.012    10.406  165.714 32.522  134.692 32.398  31.02193       45.90534 
1 1 1 -12 -12 31 o 133.660 24.186  24.151    7.5173  22.076    9.1925  28.341    13.061  123.724 30.876  135.019 38.304  -11.29435      49.19870 
1 1 1 -12 -12 32 o 269.874 38.547  111.519   24.402  111.519   24.402  0.0000    0.0000  269.874 38.547  ?       ?       0.000000       38.54725 
1 1 1 -12 -11 1  o 424.320 24.023  219.777   24.509  0.0000    0.0000  219.777   24.509  ?       ?       424.320 24.023  0.000000       24.02300 
1 1 1 -12 -11 2  o 555.096 23.442  375.401   31.345  352.448   61.978  383.289   36.334  529.665 49.024  560.085 26.949  -30.42047      55.94346 
1 1 1 -12 -11 3  o 691.755 34.890  588.537   58.081  574.606   84.235  601.163   80.191  675.924 52.020  693.395 48.203  -17.47089      70.91972 
1 1 1 -12 -11 4  o 324.310 17.400  127.837   13.574  127.405   17.312  128.526   21.868  323.045 22.335  323.381 28.295  -0.3356018     36.04792 
1 1 1 -12 -11 5  o 250.952 25.880  77.491    15.455  77.491    15.455  0.0000    0.0000  250.952 25.880  ?       ?       0.000000       25.87998 
1 1 1 -12 -11 6  o 229.249 13.827  63.833    7.6173  64.932    13.425  63.311    9.2506  229.715 24.589  227.955 16.930  1.759628       29.85331 
1 1 1 -12 -11 7  o 810.395 33.740  806.482   65.868  872.609   96.011  747.688   90.532  835.987 47.770  773.112 48.752  62.87494       68.25511 
1 1 1 -12 -11 8  o 403.339 33.221  200.703   32.062  0.0000    0.0000  200.703   32.062  ?       ?       403.339 33.221  0.000000       33.22055 
1 1 1 -12 -11 9  o 362.494 18.130  159.766   15.816  163.704   20.638  154.163   24.619  366.065 23.476  354.060 29.057  12.00500       37.35532 
1 1 1 -12 -11 10 o 280.207 16.073  95.455    10.828  93.016    13.507  99.842    18.113  275.988 20.415  284.878 26.646  -8.890259      33.56776 
1 1 1 -12 -11 11 o 997.507 39.173  1231.59   94.155  1256.66   133.215 1206.57   133.095 995.220 55.666  974.127 56.840  21.09314       79.55809 
1 1 1 -12 -11 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -11 13 o 343.851 15.763  143.622   13.050  131.661   18.491  155.493   18.422  327.903 23.514  356.878 21.480  -28.97540      31.84788 
1 1 1 -12 -11 14 f 388.720 16.990  183.689   15.906  164.032   22.304  204.030   22.689  365.662 25.423  408.537 23.098  -42.87549      34.34900 
1 1 1 -12 -11 15 o 868.460 42.728  944.329   89.312  0.0000    0.0000  944.329   89.312  ?       ?       868.460 42.728  0.000000       42.72847 
1 1 1 -12 -11 16 o 581.271 32.430  417.952   45.329  377.163   66.041  454.285   62.329  542.517 51.021  600.533 43.281  -58.01581      66.90563 
1 1 1 -12 -11 17 o 560.856 28.400  387.623   38.329  330.709   56.036  437.665   52.544  509.469 46.055  591.947 36.952  -82.47855      59.04672 
1 1 1 -12 -11 18 o 548.560 51.070  390.152   66.857  390.152   66.857  0.0000    0.0000  548.560 51.070  ?       ?       0.000000       51.06960 
1 1 1 -12 -11 19 o 319.630 17.157  124.743   13.191  207.978   19.814  58.495    17.677  412.195 19.971  213.655 35.517  198.5405       40.74656 
1 1 1 -12 -11 20 o 261.960 16.870  83.981    10.612  89.935    13.438  74.113    17.300  270.202 20.759  242.324 30.226  27.87750       36.66787 
1 1 1 -12 -11 21 o 378.579 43.098  187.508   38.690  0.0000    0.0000  187.508   38.690  ?       ?       378.579 43.098  0.000000       43.09819 
1 1 1 -12 -11 22 o 501.194 29.905  316.511   36.020  172.109   85.524  347.649   39.714  301.429 100.387 524.127 31.531  -222.6981      105.2226 
1 1 1 -12 -11 23 o 139.108 18.058  24.137    5.9217  24.991    7.9890  23.096    8.8220  139.803 24.566  133.212 28.305  6.590637       37.47857 
1 1 1 -12 -11 24 o 236.703 19.944  69.762    11.291  68.424    15.895  71.126    16.042  230.485 29.222  235.228 28.851  -4.743073      41.06475 
1 1 1 -12 -11 25 o 103.250 32.323  13.906    8.9530  13.906    8.9530  0.0000    0.0000  103.250 32.323  ?       ?       0.000000       32.32281 
1 1 1 -12 -11 26 f 292.606 15.957  105.782   11.230  111.480   16.060  100.331   15.709  297.062 22.562  281.299 23.341  15.76294       32.46294 
1 1 1 -12 -11 27 o 349.596 20.160  153.600   16.943  156.379   22.397  149.882   25.905  347.488 26.907  335.128 32.422  12.36005       42.13339 
1 1 1 -12 -11 28 o 190.054 24.081  46.930    10.801  0.0000    0.0000  46.930    10.801  ?       ?       190.054 24.081  0.000000       24.08055 
1 1 1 -12 -11 29 o 190.872 17.228  45.951    7.8535  49.566    9.7878  39.417    13.159  196.325 20.975  166.990 33.801  29.33592       39.78017 
1 1 1 -12 -11 30 o 138.276 23.968  25.491    7.7115  21.865    10.194  30.341    11.791  122.894 33.464  144.609 34.295  -21.71526      47.91642 
1 1 1 -12 -11 31 o 271.222 37.857  109.926   24.114  109.926   24.114  0.0000    0.0000  271.222 37.857  ?       ?       0.000000       37.85678 
1 1 1 -12 -11 32 o 92.476  26.166  11.937    6.1028  8.5186    7.0104  22.636    12.402  80.706  28.666  120.060 38.104  -39.35329      47.68283 
1 1 1 -12 -10 1  o 723.341 52.885  656.852   91.716  0.0000    0.0000  656.852   91.716  ?       ?       723.341 52.885  0.000000       52.88499 
1 1 1 -12 -10 2  o 716.595 28.419  626.991   49.068  649.452   72.138  607.650   66.939  724.772 41.399  701.665 39.677  23.10651       57.34263 
1 1 1 -12 -10 3  o 507.515 22.354  313.408   27.322  311.909   34.146  316.076   45.554  505.135 28.110  506.055 37.554  -0.9198914     46.90911 
1 1 1 -12 -10 4  o 532.112 34.808  348.226   44.471  348.226   44.471  0.0000    0.0000  532.112 34.808  ?       ?       0.000000       34.80808 
1 1 1 -12 -10 5  o 501.251 24.011  306.108   28.972  349.561   49.736  283.791   35.644  531.870 39.005  481.132 30.848  50.73807       49.72938 
1 1 1 -12 -10 6  o 159.455 11.941  30.917    4.5636  28.238    5.4247  37.406    8.4412  152.007 14.976  174.412 20.434  -22.40460      25.33452 
1 1 1 -12 -10 7  o 314.697 24.639  121.177   18.570  0.0000    0.0000  121.177   18.570  ?       ?       314.697 24.639  0.000000       24.63868 
1 1 1 -12 -10 8  o 574.453 24.584  402.164   34.015  280.318   55.285  476.388   43.149  472.270 49.209  624.265 28.707  -151.9952      56.97079 
1 1 1 -12 -10 9  o 409.890 19.956  204.360   19.689  195.176   32.045  209.930   24.955  397.743 33.688  414.555 25.051  -16.81122      41.98146 
1 1 1 -12 -10 10 o 455.526 22.169  252.785   24.307  241.989   38.581  259.891   31.301  442.233 36.460  460.597 28.285  -18.36365      46.14496 
1 1 1 -12 -10 11 o 241.245 24.991  71.632    14.345  71.632    14.345  0.0000    0.0000  241.245 24.991  ?       ?       0.000000       24.99082 
1 1 1 -12 -10 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -10 13 o 118.206 17.224  17.298    4.7708  12.000    5.9529  26.811    7.9768  97.393  25.145  146.632 23.313  -49.23898      34.28917 
1 1 1 -12 -10 14 o 158.235 27.149  31.435    9.9981  0.0000    0.0000  31.435    9.9981  ?       ?       158.235 27.149  0.000000       27.14889 
1 1 1 -12 -10 15 o 1141.61 55.352  1664.05   152.102 1559.04   197.684 1816.41   238.126 1078.77 76.398  1149.06 86.474  -70.28174      115.3875 
1 1 1 -12 -10 16 o 325.787 17.858  129.302   13.992  125.666   23.830  131.215   17.285  318.121 31.438  327.430 21.994  -9.308502      38.36804 
1 1 1 -12 -10 17 o 509.731 40.796  326.704   49.786  326.704   49.786  0.0000    0.0000  509.731 40.796  ?       ?       0.000000       40.79646 
1 1 1 -12 -10 18 f 420.606 27.848  218.431   28.118  176.095   35.948  285.162   45.132  372.681 40.610  475.651 39.663  -102.9696      56.76499 
1 1 1 -12 -10 19 o 144.339 16.529  25.662    5.6562  54.343    9.2061  8.2706    7.1689  210.428 18.303  85.052  29.064  125.3757       34.34749 
1 1 1 -12 -10 20 o 426.547 19.311  222.719   19.834  221.854   30.916  223.324   25.857  421.346 30.601  425.023 25.314  -3.676727      39.71407 
1 1 1 -12 -10 21 o 420.561 38.286  226.861   38.447  0.0000    0.0000  226.861   38.447  ?       ?       420.561 38.286  0.000000       38.28571 
1 1 1 -12 -10 22 o 303.522 18.406  113.240   13.424  113.111   22.960  113.307   16.547  297.849 32.454  302.157 22.853  -4.307526      39.69244 
1 1 1 -12 -10 23 o 171.640 16.083  36.332    6.5870  38.830    7.9650  30.929    11.716  176.785 18.958  153.364 32.645  23.42087       37.75081 
1 1 1 -12 -10 24 o 363.606 26.564  167.147   23.158  167.147   23.158  0.0000    0.0000  363.606 26.564  ?       ?       0.000000       26.56375 
1 1 1 -12 -10 25 o 299.970 18.445  111.587   13.293  102.685   22.514  116.351   16.471  278.970 34.140  304.344 22.577  -25.37390      40.92974 
1 1 1 -12 -10 26 o 281.291 21.085  99.377    14.215  102.817   20.686  96.298    19.566  279.947 31.132  271.348 30.389  8.598877       43.50546 
1 1 1 -12 -10 27 o 98.435  30.401  12.849    7.9495  0.0000    0.0000  12.849    7.9495  ?       ?       98.435  30.401  0.000000       30.40079 
1 1 1 -12 -10 28 o 231.508 21.112  68.249    11.670  84.738    17.588  55.280    15.598  252.310 29.425  200.626 33.376  51.68423       44.49476 
1 1 1 -12 -10 29 o 84.104  32.986  7.3393    9.7645  15.435    80.037  7.2170    9.8379  144.190 70.361  83.974  33.058  60.21601       77.73985 
1 1 1 -12 -10 30 o 173.768 22.010  39.398    9.0266  39.398    9.0266  0.0000    0.0000  173.768 22.010  ?       ?       0.000000       22.00963 
1 1 1 -12 -10 31 o 116.256 27.099  18.816    7.4649  15.122    9.5124  24.737    12.044  102.380 33.452  127.342 36.991  -24.96220      49.87391 
1 1 1 -12 -10 32 o 82.514  25.853  9.2994    5.7263  9.1479    7.1070  9.5797    9.6679  82.835  28.909  86.952  33.164  -4.116753      43.99581 
1 1 1 -12 -9  1  o 699.768 36.609  601.704   61.633  631.371   89.287  574.702   85.181  710.395 52.430  677.580 52.481  32.81482       74.18299 
1 1 1 -12 -9  2  o 660.998 29.800  533.741   47.433  530.286   78.406  535.735   59.570  651.827 50.210  659.951 37.543  -8.123596      62.69444 
1 1 1 -12 -9  3  o 349.517 21.129  148.736   17.746  148.736   17.746  0.0000    0.0000  349.517 21.129  ?       ?       0.000000       21.12935 
1 1 1 -12 -9  4  o 210.808 12.948  53.947    6.5578  48.262    10.967  57.110    8.1817  197.996 23.395  216.643 15.750  -18.64720      28.20255 
1 1 1 -12 -9  5  o 262.769 12.786  83.699    8.0868  84.210    10.672  83.010    12.393  263.164 16.886  260.914 19.823  2.250000       26.04032 
1 1 1 -12 -9  6  o 312.792 19.681  119.088   14.787  0.0000    0.0000  119.088   14.787  ?       ?       312.792 19.681  0.000000       19.68108 
1 1 1 -12 -9  7  o 644.999 36.066  511.309   55.937  426.662   109.961 540.860   64.971  567.907 82.623  661.780 40.865  -93.87311      92.17616 
1 1 1 -12 -9  8  o 1072.87 41.097  1419.59   106.251 1434.73   150.985 1404.73   149.548 1066.81 58.851  1055.52 58.920  11.29614       83.27637 
1 1 1 -12 -9  9  o 158.298 10.340  30.417    3.9299  28.083    5.5165  32.822    5.5999  151.546 15.286  164.071 14.280  -12.52521      20.91848 
1 1 1 -12 -9  10 o 462.060 31.790  262.287   35.246  262.287   35.246  0.0000    0.0000  462.060 31.790  ?       ?       0.000000       31.78973 
1 1 1 -12 -9  11 o 226.041 17.093  62.274    9.2589  57.644    14.119  65.767    12.264  215.672 27.759  231.593 22.207  -15.92039      35.54869 
1 1 1 -12 -9  12 o 132.983 16.022  21.734    5.0404  17.860    6.9165  26.121    7.3606  118.921 24.891  145.046 21.684  -26.12482      33.01134 
1 1 1 -12 -9  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -9  14 o 746.640 31.304  684.896   56.303  637.813   83.988  723.324   75.878  711.397 49.205  762.421 41.378  -51.02405      64.29049 
1 1 1 -12 -9  15 o 234.864 18.281  67.371    10.284  58.947    14.899  75.037    14.212  217.541 29.097  246.931 24.149  -29.38982      37.81286 
1 1 1 -12 -9  16 o 295.365 22.356  106.888   15.823  112.010   21.705  101.078   23.117  300.585 30.324  284.306 34.377  16.27911       45.83979 
1 1 1 -12 -9  17 o 247.398 27.690  75.935    16.256  75.935    16.256  0.0000    0.0000  247.398 27.690  ?       ?       0.000000       27.69041 
1 1 1 -12 -9  18 f 213.059 12.860  55.202    6.5841  70.716    8.4033  30.536    10.596  241.026 14.508  155.097 29.373  85.92856       32.76088 
1 1 1 -12 -9  19 o 206.708 14.469  52.112    7.1750  44.786    8.9067  65.655    12.110  190.676 19.628  230.742 22.005  -40.06622      29.48682 
1 1 1 -12 -9  20 o 150.242 22.677  28.269    7.9695  0.0000    0.0000  28.269    7.9695  ?       ?       150.242 22.677  0.000000       22.67690 
1 1 1 -12 -9  21 o 418.443 25.713  217.199   25.850  168.436   38.673  256.582   34.755  357.904 45.805  451.642 32.083  -93.73730      55.92370 
1 1 1 -12 -9  22 o 78.166  24.254  7.5477    5.0532  5.2671    7.0860  9.9075    7.2081  75.220  28.462  89.989  29.099  -14.76955      40.70463 
1 1 1 -12 -9  23 o 282.554 22.141  99.267    14.983  99.267    14.983  0.0000    0.0000  282.554 22.141  ?       ?       0.000000       22.14120 
1 1 1 -12 -9  24 o 93.247  22.379  11.221    4.9738  7.8285    6.0335  18.417    8.7864  80.416  26.660  118.124 30.575  -37.70841      40.56598 
1 1 1 -12 -9  25 o 309.608 21.545  119.916   16.004  113.465   23.740  125.289   21.667  293.580 34.131  312.109 29.090  -18.52899      44.84582 
1 1 1 -12 -9  26 o 95.756  32.422  11.519    8.9184  0.0000    0.0000  11.519    8.9184  ?       ?       95.756  32.422  0.000000       32.42225 
1 1 1 -12 -9  27 o 103.469 20.982  13.876    5.0616  9.4283    6.7803  19.474    7.6073  86.147  28.248  121.043 26.746  -34.89662      38.90118 
1 1 1 -12 -9  28 o 391.301 23.500  196.197   22.098  202.973   37.451  192.578   27.370  375.388 42.046  380.835 30.011  -5.447144      51.65786 
1 1 1 -12 -9  29 o 126.773 31.715  22.567    9.6817  22.567    9.6817  0.0000    0.0000  126.773 31.715  ?       ?       0.000000       31.71528 
1 1 1 -12 -9  30 o 379.557 20.225  184.232   18.466  172.196   24.661  199.592   27.860  356.767 28.879  381.930 30.466  -25.16260      41.97833 
1 1 1 -12 -9  31 o 94.230  26.274  12.290    6.2008  11.908    8.5250  12.720    9.0357  92.827  31.695  95.415  32.629  -2.587265      45.48896 
1 1 1 -12 -9  32 o 77.525  32.923  4.1198    10.734  0.0000    0.0000  4.1198    10.734  ?       ?       77.525  32.923  0.000000       32.92336 
1 1 1 -12 -8  1  o 436.699 20.311  231.722   21.355  241.594   36.518  226.592   26.326  443.270 34.393  431.026 25.412  12.24402       42.76228 
1 1 1 -12 -8  2  o 313.144 28.937  120.422   21.629  120.422   21.629  0.0000    0.0000  313.144 28.937  ?       ?       0.000000       28.93714 
1 1 1 -12 -8  3  o 475.184 21.503  274.482   24.605  299.573   31.977  238.068   38.522  495.534 26.829  439.458 36.642  56.07605       45.41413 
1 1 1 -12 -8  4  o 222.077 12.858  59.838    6.8645  59.905    12.676  59.811    8.1653  220.777 24.178  221.785 15.344  -1.008438      28.63571 
1 1 1 -12 -8  5  o 373.249 14.692  168.823   13.213  162.654   21.924  172.342   16.558  364.996 25.032  376.731 18.260  -11.73553      30.98440 
1 1 1 -12 -8  6  o 320.385 19.932  124.921   15.341  0.0000    0.0000  124.921   15.341  ?       ?       320.385 19.932  0.000000       19.93237 
1 1 1 -12 -8  7  o 153.732 11.370  28.725    4.1900  28.852    5.1989  28.490    7.0778  153.783 14.162  152.042 19.748  1.741089       24.30122 
1 1 1 -12 -8  8  o 414.606 19.747  208.887   19.709  190.087   32.941  219.370   24.598  392.584 35.127  424.227 24.117  -31.64334      42.60863 
1 1 1 -12 -8  9  o 348.681 28.266  149.075   23.590  149.075   23.590  0.0000    0.0000  348.681 28.266  ?       ?       0.000000       28.26578 
1 1 1 -12 -8  10 o 544.629 23.785  361.216   31.199  324.964   46.721  390.390   41.913  512.993 37.994  564.580 30.867  -51.58740      48.95203 
1 1 1 -12 -8  11 o 184.293 12.172  41.255    5.3854  42.172    6.8113  39.726    8.7958  186.008 15.303  179.755 20.642  6.253006       25.69597 
1 1 1 -12 -8  12 f 494.621 24.702  298.543   29.404  0.0000    0.0000  298.543   29.404  ?       ?       494.621 24.702  0.000000       24.70198 
1 1 1 -12 -8  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -8  14 o 1166.31 60.416  1740.61   169.537 0.0000    0.0000  1740.61   169.537 ?       ?       1166.31 60.416  0.000000       60.41590 
1 1 1 -12 -8  15 o 298.874 13.373  108.366   9.6252  100.370   14.396  114.831   12.944  286.547 20.954  307.141 17.529  -20.59360      27.31915 
1 1 1 -12 -8  16 o 885.003 44.019  980.886   93.755  980.886   93.755  0.0000    0.0000  885.003 44.019  ?       ?       0.000000       44.01864 
1 1 1 -12 -8  17 o 328.060 14.301  130.687   11.299  159.765   15.202  94.795    16.890  362.297 17.432  277.317 25.513  84.98019       30.89929 
1 1 1 -12 -8  18 o 158.879 11.665  30.726    4.4431  32.096    6.2741  29.347    6.2929  161.783 16.285  154.489 17.162  7.293793       23.65840 
1 1 1 -12 -8  19 o 112.590 26.244  16.179    7.0014  0.0000    0.0000  16.179    7.0014  ?       ?       112.590 26.244  0.000000       26.24435 
1 1 1 -12 -8  20 o 113.031 19.008  16.001    5.0032  18.453    8.4643  14.684    6.2028  119.771 29.476  107.256 24.494  12.51534       38.32422 
1 1 1 -12 -8  21 o 422.689 24.699  221.036   25.095  183.798   38.673  248.119   32.981  375.861 43.416  444.937 30.895  -69.07657      53.28688 
1 1 1 -12 -8  22 o 192.807 28.094  47.200    12.693  47.200    12.693  0.0000    0.0000  192.807 28.094  ?       ?       0.000000       28.09423 
1 1 1 -12 -8  23 o 387.843 18.796  185.108   17.547  175.704   24.571  194.895   25.067  373.849 27.414  394.343 26.484  -20.49359      38.11731 
1 1 1 -12 -8  24 f 644.901 25.564  521.815   39.723  495.037   59.257  543.667   53.531  611.115 40.391  648.568 34.310  -37.45233      52.99603 
1 1 1 -12 -8  25 o 574.099 44.818  453.798   61.626  0.0000    0.0000  453.798   61.626  ?       ?       574.099 44.818  0.000000       44.81751 
1 1 1 -12 -8  26 o 214.745 16.365  57.132    8.4203  55.203    14.474  58.119    10.352  205.025 30.141  215.198 20.161  -10.17336      36.26174 
1 1 1 -12 -8  27 o 164.834 27.015  35.677    10.378  -92.4491  84.035  37.662    10.458  130.955 65.353  169.750 26.376  -38.79449      70.47434 
1 1 1 -12 -8  28 o 160.533 15.961  32.231    6.1039  30.993    7.7424  34.265    9.9219  155.373 21.192  160.992 26.445  -5.619629      33.88874 
1 1 1 -12 -8  29 o 248.183 27.261  81.865    16.065  84.039    18.372  74.801    33.118  247.927 31.396  198.016 62.192  49.91112       69.66766 
1 1 1 -12 -8  30 f 136.664 17.425  23.822    5.6185  24.282    7.2064  23.108    8.9721  135.536 22.834  128.659 29.514  6.877319       37.31570 
1 1 1 -12 -8  31 o 238.809 27.826  77.978    15.743  0.0000    0.0000  77.978    15.743  ?       ?       238.809 27.826  0.000000       27.82607 
1 1 1 -12 -8  32 o 118.294 23.584  18.996    6.4990  4.3712    9.0542  34.538    9.3341  74.145  30.778  159.461 25.073  -85.31566      39.69811 
1 1 1 -12 -7  1  o 324.108 19.742  127.806   15.374  127.806   15.374  0.0000    0.0000  324.108 19.742  ?       ?       0.000000       19.74169 
1 1 1 -12 -7  2  o 124.229 10.975  18.799    3.2578  19.172    3.8114  17.788    6.2768  125.265 12.782  119.112 22.655  6.152725       26.01194 
1 1 1 -12 -7  3  o 286.903 12.958  99.747    8.9519  98.880    13.175  100.492   12.200  284.981 19.263  287.499 17.663  -2.517426      26.13516 
1 1 1 -12 -7  4  o 434.064 17.349  228.553   18.144  248.426   28.037  214.233   23.799  451.267 25.843  419.336 23.604  31.93094       34.99953 
1 1 1 -12 -7  5  o 149.163 15.785  27.230    5.5982  0.0000    0.0000  27.230    5.5982  ?       ?       149.163 15.785  0.000000       15.78486 
1 1 1 -12 -7  6  o 924.308 45.941  1057.66   102.195 1093.71   145.942 1022.98   143.151 928.180 65.550  896.834 66.590  31.34570       93.44001 
1 1 1 -12 -7  7  o 523.700 18.310  332.684   23.115  348.756   33.751  318.488   31.722  534.869 26.217  511.158 25.789  23.71097       36.77510 
1 1 1 -12 -7  8  o 525.135 39.235  340.301   49.383  340.301   49.383  0.0000    0.0000  525.135 39.235  ?       ?       0.000000       39.23502 
1 1 1 -12 -7  9  o 153.143 9.8855  28.459    3.6354  25.007    5.1925  31.777    5.0914  142.936 15.284  161.559 13.167  -18.62314      20.17381 
1 1 1 -12 -7  10 o 141.083 10.168  24.181    3.4401  19.157    4.7904  29.530    4.9434  124.736 16.297  155.684 13.279  -30.94809      21.02174 
1 1 1 -12 -7  11 o 436.545 24.398  232.449   25.612  0.0000    0.0000  232.449   25.612  ?       ?       436.545 24.398  0.000000       24.39835 
1 1 1 -12 -7  12 o 187.025 15.110  42.625    6.7645  51.170    32.024  42.225    6.9206  199.926 60.882  186.090 15.546  13.83629       62.83599 
1 1 1 -12 -7  13 o 347.949 21.393  147.646   17.884  140.670   27.095  153.032   23.807  337.030 33.753  352.969 28.172  -15.93878      43.96481 
1 1 1 -12 -7  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -7  15 o 974.130 58.760  1214.20   137.549 1214.20   137.549 0.0000    0.0000  974.130 58.760  ?       ?       0.000000       58.76044 
1 1 1 -12 -7  16 o 204.084 11.239  50.541    5.5163  83.096    8.8028  29.490    7.0785  261.548 13.992  154.604 19.390  106.9441       23.91109 
1 1 1 -12 -7  17 o 482.372 26.595  285.560   30.851  273.436   46.581  295.035   41.178  466.410 41.810  487.359 35.235  -20.94901      54.67758 
1 1 1 -12 -7  18 o 302.550 20.398  111.982   14.812  0.0000    0.0000  111.982   14.812  ?       ?       302.550 20.398  0.000000       20.39765 
1 1 1 -12 -7  19 f 228.117 17.217  63.629    9.4121  61.140    14.212  65.574    12.562  221.477 27.146  230.491 22.876  -9.014328      35.49961 
1 1 1 -12 -7  20 o 143.522 13.652  25.223    4.6735  14.717    7.6943  31.365    5.8831  107.291 29.013  159.908 15.430  -52.61697      32.86130 
1 1 1 -12 -7  21 f 44.083  21.069  -8.4526   6.3126  -8.4526   6.3126  0.0000    0.0000  44.083  21.069  ?       ?       0.000000       21.06855 
1 1 1 -12 -7  22 o 326.478 18.831  130.946   14.780  119.739   17.689  156.867   26.902  310.531 23.775  351.910 32.015  -41.37848      39.87720 
1 1 1 -12 -7  23 o 81.538  21.923  8.4918    4.4085  5.1425    5.8302  12.963    6.7366  70.909  26.013  100.171 27.173  -29.26190      37.61676 
1 1 1 -12 -7  24 o 136.912 19.506  23.554    6.2654  0.0000    0.0000  23.554    6.2654  ?       ?       136.912 19.506  0.000000       19.50642 
1 1 1 -12 -7  25 o 250.486 25.298  79.713    15.089  26.829    66.463  82.587    15.493  170.179 76.688  254.889 25.521  -84.70995      80.82304 
1 1 1 -12 -7  26 o 209.671 15.657  54.361    7.8684  58.768    14.137  52.384    9.4709  212.650 28.234  204.501 19.415  8.148788       34.26538 
1 1 1 -12 -7  27 o 82.196  23.631  8.7905    4.9388  8.7759    6.1030  8.8184    8.4066  83.066  26.769  86.719  31.321  -3.652649      41.20181 
1 1 1 -12 -7  28 o 179.501 20.522  41.081    8.7336  41.081    8.7336  0.0000    0.0000  179.501 20.522  ?       ?       0.000000       20.52173 
1 1 1 -12 -7  29 o 328.946 19.765  137.394   15.624  125.484   27.579  143.023   18.961  293.404 39.973  332.000 23.814  -38.59534      46.52888 
1 1 1 -12 -7  30 o 223.059 16.511  62.646    8.8283  63.923    11.516  60.827    13.748  222.036 21.763  212.378 27.456  9.657883       35.03475 
1 1 1 -12 -7  31 o 110.843 29.371  17.479    7.9845  20.711    78.336  17.445    8.0263  132.591 65.646  110.674 29.503  21.91757       71.97082 
1 1 1 -12 -7  32 o 125.768 23.437  21.369    6.8545  22.976    9.0373  19.192    10.518  126.499 30.041  112.908 34.985  13.59078       46.11350 
1 1 1 -12 -6  1  o 588.724 30.792  424.000   43.614  424.000   43.614  0.0000    0.0000  588.724 30.792  ?       ?       0.000000       30.79242 
1 1 1 -12 -6  2  o 559.361 25.547  381.302   34.408  391.518   44.414  365.966   54.417  565.131 32.693  543.668 41.779  21.46362       53.05002 
1 1 1 -12 -6  3  o 284.616 14.952  98.305    10.238  89.154    16.235  104.348   13.192  269.622 25.235  292.824 18.759  -23.20187      31.44338 
1 1 1 -12 -6  4  o 523.562 30.146  335.429   37.944  0.0000    0.0000  335.429   37.944  ?       ?       523.562 30.146  0.000000       30.14604 
1 1 1 -12 -6  5  o 358.223 14.238  155.503   12.289  148.193   19.374  160.423   15.896  348.563 23.155  363.419 18.175  -14.85550      29.43592 
1 1 1 -12 -6  6  o 561.181 24.425  383.398   33.012  399.595   43.298  360.908   51.020  571.348 31.511  540.773 39.348  30.57538       50.41076 
1 1 1 -12 -6  7  o 184.668 14.646  41.521    6.4762  41.521    6.4762  0.0000    0.0000  184.668 14.646  ?       ?       0.000000       14.64595 
1 1 1 -12 -6  8  o 680.297 28.110  564.436   46.068  591.362   60.276  526.616   71.437  694.083 36.095  651.584 45.702  42.49951       58.23692 
1 1 1 -12 -6  9  o 695.248 26.266  588.734   44.008  476.879   68.034  669.208   57.707  619.850 45.786  739.624 32.396  -119.7739      56.08817 
1 1 1 -12 -6  10 o 349.160 17.356  148.028   14.585  119.181   27.759  159.027   17.141  309.499 37.943  361.634 19.708  -52.13528      42.75590 
1 1 1 -12 -6  11 o 318.570 17.594  123.332   13.479  140.847   32.704  119.748   14.794  335.826 41.199  313.632 19.637  22.19424       45.63985 
1 1 1 -12 -6  12 o 353.085 15.721  151.264   13.367  162.601   18.614  139.191   19.208  365.362 21.194  337.540 23.722  27.82147       31.81088 
1 1 1 -12 -6  13 f 326.391 13.455  129.137   10.580  111.978   16.161  142.005   13.995  302.728 22.268  341.880 17.010  -39.15149      28.02171 
1 1 1 -12 -6  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -6  15 o 429.847 17.447  224.500   18.068  339.347   32.344  172.408   21.783  526.844 25.505  375.399 24.163  151.4449       35.13390 
1 1 1 -12 -6  16 o 883.351 39.741  969.630   84.535  963.143   137.011 973.617   107.419 858.667 66.613  877.189 50.943  -18.52130      83.85954 
1 1 1 -12 -6  17 o 137.667 17.132  23.355    5.5712  0.0000    0.0000  23.355    5.5712  ?       ?       137.667 17.132  0.000000       17.13211 
1 1 1 -12 -6  18 o 152.514 15.459  28.506    5.6136  17.922    8.5365  36.570    7.4512  118.455 29.863  172.516 18.163  -54.06137      34.95244 
1 1 1 -12 -6  19 o 78.784  18.959  7.8596    3.5621  12.799    5.7524  4.7875    4.5366  100.285 24.067  66.199  23.098  34.08622       33.35723 
1 1 1 -12 -6  20 o 205.410 12.548  51.355    6.1929  55.491    8.6263  46.955    8.8960  212.862 16.925  195.286 19.113  17.57585       25.52996 
1 1 1 -12 -6  21 o 380.221 19.544  177.283   17.880  152.101   22.365  221.884   29.765  349.709 26.692  421.476 29.437  -71.76700      39.73641 
1 1 1 -12 -6  22 o 456.929 18.190  255.831   20.026  243.657   31.350  264.222   26.028  440.522 29.650  462.142 23.404  -21.61984      37.77409 
1 1 1 -12 -6  23 o 330.617 17.384  134.235   13.827  125.930   19.840  142.079   19.282  316.794 26.174  337.694 23.803  -20.89917      35.37864 
1 1 1 -12 -6  24 o 181.545 17.684  40.870    7.6525  0.0000    0.0000  40.870    7.6525  ?       ?       181.545 17.684  0.000000       17.68366 
1 1 1 -12 -6  25 o 441.560 26.617  247.488   28.243  222.921   40.622  270.473   39.293  404.433 42.226  452.405 36.279  -47.97244      55.67040 
1 1 1 -12 -6  26 o 195.957 15.399  47.488    7.2265  48.245    9.3925  46.389    11.313  195.890 20.147  189.915 25.303  5.974579       32.34434 
1 1 1 -12 -6  27 f 82.477  26.524  8.6559    5.9940  8.6559    5.9940  0.0000    0.0000  82.477  26.524  ?       ?       0.000000       26.52404 
1 1 1 -12 -6  28 o 129.257 21.546  21.651    6.4871  16.177    9.3282  26.778    9.0274  108.362 32.830  141.387 27.437  -33.02445      42.78550 
1 1 1 -12 -6  29 o 126.145 21.929  20.847    6.4362  21.639    9.1247  20.062    9.0797  124.525 30.579  119.613 31.142  4.912689       43.64503 
1 1 1 -12 -6  30 o 144.105 21.663  27.186    7.3038  0.0000    0.0000  27.186    7.3038  ?       ?       144.105 21.663  0.000000       21.66335 
1 1 1 -12 -6  31 o 310.070 16.890  121.703   12.596  138.358   18.478  107.246   17.215  323.417 23.833  282.827 25.486  40.58981       34.89292 
1 1 1 -12 -5  1  o 238.719 10.749  69.026    6.1790  61.236    10.667  72.959    7.5803  223.817 19.950  245.267 12.846  -21.44971      23.72847 
1 1 1 -12 -5  2  o 589.261 24.586  422.977   34.900  421.998   56.767  423.572   44.251  584.083 40.508  588.036 31.283  -3.952698      51.18093 
1 1 1 -12 -5  3  o 340.386 17.422  140.745   14.269  0.0000    0.0000  140.745   14.269  ?       ?       340.386 17.422  0.000000       17.42157 
1 1 1 -12 -5  4  o 180.541 11.426  39.565    4.9548  41.120    8.7283  38.826    6.0185  183.036 20.081  178.580 14.073  4.456451       24.52199 
1 1 1 -12 -5  5  o 195.665 10.187  46.396    4.7957  42.637    6.4357  51.090    7.1914  187.164 14.352  204.949 14.630  -17.78493      20.49460 
1 1 1 -12 -5  6  o 810.950 48.345  817.967   94.221  817.967   94.221  0.0000    0.0000  810.950 48.345  ?       ?       0.000000       48.34465 
1 1 1 -12 -5  7  o 373.488 19.465  169.552   17.491  179.609   25.722  160.902   23.855  383.061 28.008  362.556 27.458  20.50519       39.22215 
1 1 1 -12 -5  8  o 469.363 19.464  267.492   22.008  238.986   29.285  304.480   33.359  442.267 27.564  499.363 27.780  -57.09552      39.13453 
1 1 1 -12 -5  9  o 503.280 21.777  307.897   26.397  263.938   37.524  350.961   37.140  463.550 33.762  536.035 28.805  -72.48541      44.38002 
1 1 1 -12 -5  10 o 253.815 21.960  78.757    13.324  0.0000    0.0000  78.757    13.324  ?       ?       253.815 21.960  0.000000       21.96042 
1 1 1 -12 -5  11 f 601.496 19.840  439.213   28.772  440.727   41.684  437.836   39.763  600.657 28.829  598.981 27.571  1.675476       39.89099 
1 1 1 -12 -5  12 o 456.016 18.775  252.554   20.626  254.647   29.677  250.599   28.688  456.424 27.053  452.915 26.350  3.509155       37.76493 
1 1 1 -12 -5  13 o 338.988 27.717  141.070   22.486  141.070   22.486  0.0000    0.0000  338.988 27.717  ?       ?       0.000000       27.71741 
1 1 1 -12 -5  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -5  15 o 548.299 29.850  369.110   39.364  385.162   47.952  335.944   68.928  558.105 35.777  511.898 56.725  46.20752       67.06535 
1 1 1 -12 -5  16 o 250.475 14.954  76.292    9.0017  0.0000    0.0000  76.292    9.0017  ?       ?       250.475 14.954  0.000000       14.95412 
1 1 1 -12 -5  17 o 306.561 14.820  114.180   10.936  114.673   15.311  113.667   15.626  306.267 20.831  304.813 21.370  1.453827       29.84303 
1 1 1 -12 -5  18 o 136.644 11.939  22.778    3.8989  27.205    4.9843  15.799    6.2584  149.164 14.005  111.641 23.939  37.52293       27.73416 
1 1 1 -12 -5  19 o 254.878 12.279  78.890    7.5338  87.770    11.699  72.597    9.8474  267.956 18.192  243.818 16.833  24.13808       24.78485 
1 1 1 -12 -5  20 o 63.791  20.591  4.8362    3.6102  4.8362    3.6102  0.0000    0.0000  63.791  20.591  ?       ?       0.000000       20.59104 
1 1 1 -12 -5  21 o 493.842 20.747  299.356   24.681  309.314   36.002  290.525   33.902  497.496 30.116  482.573 29.236  14.92328       41.97254 
1 1 1 -12 -5  22 o 198.260 14.192  48.082    6.7480  46.798    12.897  48.566    7.9183  191.755 28.743  198.772 16.654  -7.016632      33.21920 
1 1 1 -12 -5  23 o 57.876  23.686  1.6142    5.2620  0.0000    0.0000  1.6142    5.2620  ?       ?       57.876  23.686  0.000000       23.68578 
1 1 1 -12 -5  24 o 322.460 20.859  129.251   16.152  131.582   25.386  127.665   20.936  318.298 33.540  317.067 27.625  1.231079       43.45185 
1 1 1 -12 -5  25 o 334.889 15.006  137.744   12.102  135.056   19.335  139.476   15.517  326.873 24.683  335.145 19.259  -8.271820      31.30722 
1 1 1 -12 -5  26 o 285.085 21.999  102.426   15.024  102.426   15.024  0.0000    0.0000  285.085 21.999  ?       ?       0.000000       21.99897 
1 1 1 -12 -5  27 o 127.429 16.779  20.431    5.0365  21.892    7.1054  18.956    7.1402  129.623 23.573  119.737 25.483  9.886246       34.71473 
1 1 1 -12 -5  28 o 352.200 19.059  156.119   16.145  139.937   28.463  163.796   19.604  314.903 38.220  357.647 22.824  -42.74338      44.51620 
1 1 1 -12 -5  29 o 230.025 23.742  69.017    12.996  0.0000    0.0000  69.017    12.996  ?       ?       230.025 23.742  0.000000       23.74201 
1 1 1 -12 -5  30 o 46.828  20.448  -0.4162   4.3684  -2.5843   6.1705  1.7623    6.1853  51.046  23.149  60.368  25.278  -9.321861      34.27610 
1 1 1 -12 -5  31 o 70.827  22.547  6.5536    4.3395  11.348    6.4181  2.5159    5.8898  90.521  27.190  60.866  25.001  29.65476       36.93699 
1 1 1 -12 -4  1  o 162.815 8.8879  32.127    3.4804  31.182    4.9483  33.052    4.8961  160.033 12.917  164.846 12.393  -4.812790      17.90105 
1 1 1 -12 -4  2  o 672.997 35.544  557.253   57.546  0.0000    0.0000  557.253   57.546  ?       ?       672.997 35.544  0.000000       35.54396 
1 1 1 -12 -4  3  o 40.385  15.405  1.3511    2.0862  2.7179    3.2975  0.4389    2.6939  53.208  19.556  40.390  16.779  12.81712       25.76764 
1 1 1 -12 -4  4  o 38.747  14.968  1.1607    1.9865  0.0880    3.3555  1.7395    2.4649  43.536  18.445  44.578  16.805  -1.042274      24.95218 
1 1 1 -12 -4  5  o 471.647 20.926  270.501   23.768  262.725   31.277  281.130   36.567  463.445 28.086  478.585 31.829  -15.13907      42.44901 
1 1 1 -12 -4  6  o 411.332 32.754  208.099   32.258  208.099   32.258  0.0000    0.0000  411.332 32.754  ?       ?       0.000000       32.75411 
1 1 1 -12 -4  7  o 703.710 26.216  603.278   44.462  600.093   58.891  607.500   67.805  699.365 34.990  701.888 40.182  -2.522400      53.28120 
1 1 1 -12 -4  8  o 531.769 22.832  343.932   29.244  291.770   38.671  413.603   44.693  487.630 33.044  581.232 31.973  -93.60220      45.98025 
1 1 1 -12 -4  9  o 336.604 20.601  137.906   16.661  0.0000    0.0000  137.906   16.661  ?       ?       336.604 20.601  0.000000       20.60099 
1 1 1 -12 -4  10 o 233.798 12.600  66.289    7.0855  63.604    8.8687  71.028    11.781  228.650 16.170  241.167 20.427  -12.51736      26.05256 
1 1 1 -12 -4  11 o 486.749 17.448  287.362   20.470  272.986   29.543  300.637   28.390  473.022 25.969  496.889 23.735  -23.86777      35.18154 
1 1 1 -12 -4  12 o 647.187 34.411  514.409   53.572  514.409   53.572  0.0000    0.0000  647.187 34.411  ?       ?       0.000000       34.41053 
1 1 1 -12 -4  13 o 288.578 15.672  101.153   10.877  133.109   16.724  77.724    14.320  330.420 21.075  251.682 23.852  78.73862       31.82881 
1 1 1 -12 -4  14 o 721.669 54.154  659.019   93.664  659.019   93.664  0.0000    0.0000  721.669 54.154  ?       ?       0.000000       54.15445 
1 1 1 -12 -4  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -4  16 o 91.904  20.408  10.669    4.4100  21.021    27.581  10.398    4.4675  147.696 56.091  90.682  20.843  57.01404       59.83845 
1 1 1 -12 -4  17 o 35.391  15.740  -1.0393   2.7025  1.5403    4.1869  -2.8816   3.5383  52.962  21.328  36.817  17.005  16.14505       27.27688 
1 1 1 -12 -4  18 o 347.805 16.661  147.223   13.950  139.001   23.841  151.504   17.202  334.918 29.796  352.146 20.320  -17.22729      36.06469 
1 1 1 -12 -4  19 o 221.905 25.968  61.220    13.649  61.220    13.649  0.0000    0.0000  221.905 25.968  ?       ?       0.000000       25.96846 
1 1 1 -12 -4  20 o 315.054 19.596  121.650   14.831  107.855   23.115  131.303   19.336  292.375 33.343  325.935 24.758  -33.56021      41.52952 
1 1 1 -12 -4  21 o 201.794 16.022  49.911    7.7417  44.157    11.934  54.093    10.173  186.989 27.235  209.180 20.402  -22.19028      34.02968 
1 1 1 -12 -4  22 o 157.690 16.848  30.708    6.3149  0.0000    0.0000  30.708    6.3149  ?       ?       157.690 16.848  0.000000       16.84838 
1 1 1 -12 -4  23 o 210.545 16.727  54.595    8.4324  53.608    14.649  55.085    10.312  203.986 30.697  210.440 20.559  -6.454315      36.94581 
1 1 1 -12 -4  24 o 323.856 18.876  129.762   14.694  138.318   17.850  111.776   25.881  332.796 22.346  290.104 37.856  42.69153       43.95921 
1 1 1 -12 -4  25 o 65.049  25.902  3.0847    6.1042  3.0847    6.1042  0.0000    0.0000  65.049  25.902  ?       ?       0.000000       25.90173 
1 1 1 -12 -4  26 o 72.280  20.327  6.7062    3.6948  7.4552    6.3528  6.3233    4.5420  79.056  27.347  71.505  23.097  7.551300       35.79602 
1 1 1 -12 -4  27 o 129.764 19.281  21.452    5.8571  20.172    9.3695  22.272    7.5040  121.341 31.656  130.222 24.774  -8.880905      40.19777 
1 1 1 -12 -4  28 f 294.129 28.334  114.669   19.872  0.0000    0.0000  114.669   19.872  ?       ?       294.129 28.334  0.000000       28.33450 
1 1 1 -12 -4  29 o 191.934 15.197  46.056    6.9846  40.635    12.674  48.420    8.3703  170.714 31.925  195.535 17.931  -24.82130      36.61584 
1 1 1 -12 -4  30 o 77.650  22.715  8.0282    4.5273  14.174    6.4237  1.9626    6.3817  101.507 26.076  61.485  25.706  40.02278       36.61622 
1 1 1 -12 -4  31 o 172.238 28.524  41.171    11.446  41.171    11.446  0.0000    0.0000  172.238 28.524  ?       ?       0.000000       28.52426 
1 1 1 -12 -3  1  o 283.820 14.272  97.756    9.7481  0.0000    0.0000  97.756    9.7481  ?       ?       283.820 14.272  0.000000       14.27221 
1 1 1 -12 -3  2  o 390.893 17.772  185.628   16.728  199.553   27.680  177.615   20.996  403.331 28.612  381.535 22.900  21.79602       36.64752 
1 1 1 -12 -3  3  o 380.638 16.752  175.898   15.357  194.906   19.786  147.101   24.354  400.158 20.550  345.843 29.448  54.31427       35.90945 
1 1 1 -12 -3  4  o 267.946 13.290  87.080    8.5705  86.265    11.015  88.330    13.643  266.254 17.228  268.892 21.188  -2.637543      27.30831 
1 1 1 -12 -3  5  o 538.650 30.494  355.456   39.494  355.456   39.494  0.0000    0.0000  538.650 30.494  ?       ?       0.000000       30.49438 
1 1 1 -12 -3  6  o 590.565 21.623  423.940   30.777  403.049   47.619  438.927   40.332  572.704 34.602  599.548 27.941  -26.84467      44.47502 
1 1 1 -12 -3  7  o 956.622 36.234  1122.87   83.533  864.623   118.141 1381.06   118.125 827.757 59.515  1055.65 46.463  -227.8917      75.50385 
1 1 1 -12 -3  8  o 1088.65 61.437  1494.12   160.815 0.0000    0.0000  1494.12   160.815 ?       ?       1088.65 61.437  0.000000       61.43651 
1 1 1 -12 -3  9  o 488.040 21.716  289.542   25.522  282.258   41.736  293.892   32.256  478.829 36.376  490.704 27.336  -11.87479      45.50241 
1 1 1 -12 -3  10 o 917.485 35.910  1031.91   79.389  1055.04   112.674 1009.10   111.876 920.703 50.888  899.936 51.710  20.76709       72.55033 
1 1 1 -12 -3  11 o 373.470 22.552  169.953   20.239  169.953   20.239  0.0000    0.0000  373.470 22.552  ?       ?       0.000000       22.55224 
1 1 1 -12 -3  12 o 127.119 20.142  20.079    5.9756  14.594    7.2203  32.002    10.646  107.434 27.670  159.655 28.673  -52.22104      39.84668 
1 1 1 -12 -3  13 o 756.615 21.497  695.906   39.228  831.857   56.205  566.787   54.775  825.223 28.253  679.300 33.503  145.9232       43.82570 
1 1 1 -12 -3  14 o 111.871 14.682  15.413    3.8698  12.440    6.1718  17.338    4.9676  99.187  25.601  118.246 17.966  -19.05858      31.27577 
1 1 1 -12 -3  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -3  16 o 207.226 15.813  52.360    7.8514  44.777    12.135  57.821    10.297  189.515 27.309  217.233 19.854  -27.71828      33.76346 
1 1 1 -12 -3  17 o 733.486 23.520  656.997   41.595  658.519   60.093  655.596   57.633  729.682 34.208  728.740 32.843  0.9422607      47.42147 
1 1 1 -12 -3  18 o 45.366  21.101  -5.0413   5.5948  -5.0413   5.5948  0.0000    0.0000  45.366  21.101  ?       ?       0.000000       21.10146 
1 1 1 -12 -3  19 o 320.763 14.459  125.118   11.168  127.583   16.117  122.840   15.490  322.660 20.800  316.681 20.369  5.980011       29.11271 
1 1 1 -12 -3  20 o 331.272 15.075  133.674   12.025  124.870   17.880  140.945   16.248  318.107 23.447  339.054 19.938  -20.94708      30.77802 
1 1 1 -12 -3  21 o 545.699 25.751  369.032   33.831  0.0000    0.0000  369.032   33.831  ?       ?       545.699 25.751  0.000000       25.75149 
1 1 1 -12 -3  22 o 468.465 17.349  268.755   19.588  283.675   29.741  257.326   26.031  477.166 25.914  455.544 23.751  21.62161       35.15193 
1 1 1 -12 -3  23 o 477.509 19.787  281.374   22.762  299.898   32.504  263.550   31.884  487.966 27.705  456.378 29.090  31.58740       40.17167 
1 1 1 -12 -3  24 o 115.542 34.411  17.676    10.313  17.676    10.313  0.0000    0.0000  115.542 34.411  ?       ?       0.000000       34.41084 
1 1 1 -12 -3  25 o 199.000 15.912  48.971    7.5808  51.769    15.911  48.149    8.6224  196.427 34.827  196.533 18.386  -0.1066895     39.38240 
1 1 1 -12 -3  26 o 125.901 18.053  20.023    5.3304  21.364    13.068  19.756    5.8382  124.249 39.073  124.397 20.127  -0.1478271     43.95171 
1 1 1 -12 -3  27 f 329.150 21.414  137.243   16.925  0.0000    0.0000  137.243   16.925  ?       ?       329.150 21.414  0.000000       21.41445 
1 1 1 -12 -3  28 f 164.869 18.143  34.436    7.1024  19.646    11.763  42.920    8.9098  117.213 37.099  183.129 20.504  -65.91559      42.38808 
1 1 1 -12 -3  29 o 49.071  21.387  -0.3719   4.7600  5.7887    9.6292  -2.3642   5.4759  80.020  32.301  48.298  21.865  31.72107       39.00562 
1 1 1 -12 -3  30 o 172.485 32.002  42.272    12.836  42.272    12.836  0.0000    0.0000  172.485 32.002  ?       ?       0.000000       32.00176 
1 1 1 -12 -3  31 o 153.255 17.970  30.163    6.5226  31.139    15.120  29.940    7.2300  138.978 41.729  151.479 20.279  -12.50093      46.39589 
1 1 1 -12 -2  1  o 104.504 10.327  13.331    2.5715  15.336    3.6484  11.352    3.6250  111.719 13.821  95.472  16.312  16.24671       21.38049 
1 1 1 -12 -2  2  o 747.134 24.829  680.506   44.724  679.854   63.315  681.154   63.183  743.031 35.397  743.789 35.286  -0.7570190     49.98099 
1 1 1 -12 -2  3  o 262.725 11.138  83.614    7.0485  81.219    11.240  85.167    9.0487  258.168 18.149  264.869 14.203  -6.700897      23.04583 
1 1 1 -12 -2  4  o 612.021 35.143  461.091   51.708  461.091   51.708  0.0000    0.0000  612.021 35.143  ?       ?       0.000000       35.14302 
1 1 1 -12 -2  5  o 613.940 21.539  458.242   31.876  473.810   49.224  446.999   41.831  621.380 32.930  604.680 28.737  16.69983       43.70584 
1 1 1 -12 -2  6  o 510.082 19.032  315.881   23.397  257.572   33.108  374.050   33.068  458.473 30.077  554.063 24.784  -95.58963      38.97280 
1 1 1 -12 -2  7  o 498.286 23.549  302.274   28.249  0.0000    0.0000  302.274   28.249  ?       ?       498.286 23.549  0.000000       23.54878 
1 1 1 -12 -2  8  o 609.355 24.428  451.845   35.864  422.420   50.992  480.648   50.450  586.314 36.200  626.334 33.485  -40.01978      49.31267 
1 1 1 -12 -2  9  o 291.534 14.821  103.100   10.397  102.822   17.396  103.255   12.969  289.817 25.111  291.352 18.533  -1.534821      31.20935 
1 1 1 -12 -2  10 o 830.560 39.219  848.386   78.419  864.254   90.614  801.044   156.510 835.850 45.071  781.594 84.274  54.25562       95.56890 
1 1 1 -12 -2  11 o 279.510 25.235  95.751    16.846  95.751    16.846  0.0000    0.0000  279.510 25.235  ?       ?       0.000000       25.23506 
1 1 1 -12 -2  12 o 1244.13 35.245  1898.73   105.756 2076.33   149.906 1722.74   149.221 1292.24 48.135  1173.42 52.809  118.8160       71.45445 
1 1 1 -12 -2  13 o 690.869 25.217  581.909   41.989  608.375   55.770  547.275   63.800  704.004 32.904  665.016 39.922  38.98828       51.73400 
1 1 1 -12 -2  14 o 384.921 43.847  186.105   40.021  0.0000    0.0000  186.105   40.021  ?       ?       384.921 43.847  0.000000       43.84724 
1 1 1 -12 -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -2  16 f 324.708 13.190  127.871   10.318  130.939   15.672  125.524   13.708  327.619 19.908  321.098 17.753  6.520874       26.67376 
1 1 1 -12 -2  17 o 452.081 23.218  249.953   25.256  249.953   25.256  0.0000    0.0000  452.081 23.218  ?       ?       0.000000       23.21816 
1 1 1 -12 -2  18 o 301.600 18.228  111.018   13.211  105.851   20.064  114.973   17.552  292.063 28.831  305.745 23.970  -13.68182      37.49401 
1 1 1 -12 -2  19 o 316.083 19.413  122.265   14.742  118.388   22.987  124.974   19.214  307.662 31.386  318.110 25.225  -10.44797      40.26661 
1 1 1 -12 -2  20 o 358.138 26.772  159.239   22.981  0.0000    0.0000  159.239   22.981  ?       ?       358.138 26.772  0.000000       26.77239 
1 1 1 -12 -2  21 f 309.256 15.273  116.757   11.368  144.505   19.768  103.046   13.896  341.400 24.139  289.297 20.019  52.10367       31.36002 
1 1 1 -12 -2  22 o 415.292 19.930  212.427   19.924  206.227   31.351  216.628   25.805  402.584 32.534  416.618 25.782  -14.03418      41.51063 
1 1 1 -12 -2  23 o 205.026 16.560  51.829    8.1271  51.834    14.650  51.827    9.7679  199.841 31.399  204.025 20.091  -4.184143      37.27678 
1 1 1 -12 -2  24 o 366.234 27.573  170.712   24.201  184.207   29.402  142.363   42.614  376.684 32.653  307.305 59.590  69.37946       67.94994 
1 1 1 -12 -2  25 o 336.447 20.933  141.621   16.919  140.912   26.474  142.111   21.997  326.409 34.098  332.763 27.630  -6.354095      43.88734 
1 1 1 -12 -2  26 o 139.937 22.407  25.207    7.3146  0.0000    0.0000  25.207    7.3146  ?       ?       139.937 22.407  0.000000       22.40652 
1 1 1 -12 -2  27 o 270.223 13.661  90.067    8.8833  86.895    16.401  91.385    10.568  257.829 26.736  271.018 16.225  -13.18945      31.27380 
1 1 1 -12 -2  28 o 104.035 18.207  13.936    4.4066  16.622    10.602  13.375    4.8448  108.846 35.299  101.089 20.553  7.756416       40.84675 
1 1 1 -12 -2  29 o 308.727 20.421  122.009   15.135  130.680   19.255  107.989   24.484  314.568 25.574  272.048 38.340  42.51956       46.08685 
1 1 1 -12 -2  30 o 116.535 31.363  19.544    9.0172  21.058    13.808  18.419    11.907  117.126 40.327  111.227 37.462  5.898903       55.04259 
1 1 1 -12 -1  1  o 419.083 16.870  213.237   17.034  210.831   24.154  215.617   24.025  415.445 24.187  420.232 23.778  -4.786652      33.91731 
1 1 1 -12 -1  2  o 982.505 38.188  1191.57   90.410  1211.83   110.158 1149.75   158.251 985.672 46.422  940.861 70.175  44.81110       84.13973 
1 1 1 -12 -1  3  f 301.238 19.046  110.530   13.780  110.530   13.780  0.0000    0.0000  301.238 19.046  ?       ?       0.000000       19.04573 
1 1 1 -12 -1  4  o 753.212 28.612  693.304   51.934  674.972   73.518  711.564   73.375  738.256 41.414  758.606 40.208  -20.34912      57.72156 
1 1 1 -12 -1  5  o 489.146 19.138  290.595   22.557  259.674   31.917  321.449   31.883  460.517 28.853  513.247 25.814  -52.73001      38.71492 
1 1 1 -12 -1  6  o 541.419 29.415  358.511   38.304  0.0000    0.0000  358.511   38.304  ?       ?       541.419 29.415  0.000000       29.41489 
1 1 1 -12 -1  7  o 1230.83 43.819  1870.32   130.001 1812.73   199.331 1912.95   171.493 1191.79 69.581  1234.82 57.685  -43.02686      90.38300 
1 1 1 -12 -1  8  o 484.644 21.644  285.514   25.260  277.430   41.082  290.428   32.031  474.775 36.112  487.810 27.307  -13.03439      45.27439 
1 1 1 -12 -1  9  o 580.722 22.638  409.899   31.678  369.893   56.460  428.279   38.269  546.620 43.132  592.810 26.809  -46.18958      50.78500 
1 1 1 -12 -1  10 o 780.701 36.707  748.071   68.992  748.071   68.992  0.0000    0.0000  780.701 36.707  ?       ?       0.000000       36.70721 
1 1 1 -12 -1  11 o 873.184 29.076  930.402   61.209  922.128   70.543  955.612   123.131 867.671 33.740  870.610 58.929  -2.938965      67.90453 
1 1 1 -12 -1  12 o 426.176 15.464  220.194   15.885  205.553   22.774  234.064   22.167  410.643 23.064  438.631 20.994  -27.98801      31.18830 
1 1 1 -12 -1  13 o 1174.01 87.575  1847.91   246.429 0.0000    0.0000  1847.91   246.429 ?       ?       1174.01 87.575  0.000000       87.57484 
1 1 1 -12 -1  14 o 164.186 27.762  33.792    10.612  29.724    17.614  36.111    13.297  153.077 44.811  168.631 33.839  -15.55447      56.15219 
1 1 1 -12 -1  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 -1  16 o 172.395 25.636  37.060    10.346  37.060    10.346  0.0000    0.0000  172.395 25.636  ?       ?       0.000000       25.63626 
1 1 1 -12 -1  17 o 203.999 15.509  50.767    7.5811  63.314    12.161  42.791    9.6957  226.781 22.508  186.113 22.004  40.66771       31.47660 
1 1 1 -12 -1  18 o 438.760 23.268  235.986   24.559  233.950   36.093  237.740   33.514  432.804 34.836  437.468 31.952  -4.664459      47.27054 
1 1 1 -12 -1  19 o 358.322 22.316  157.759   19.209  0.0000    0.0000  157.759   19.209  ?       ?       358.322 22.316  0.000000       22.31597 
1 1 1 -12 -1  20 o 338.308 15.845  139.639   12.906  156.139   19.334  126.380   17.332  355.873 22.621  320.039 22.577  35.83383       31.95963 
1 1 1 -12 -1  21 o 236.646 11.913  68.156    6.7842  69.900    11.556  67.238    8.3806  237.845 20.319  234.509 14.879  3.336182       25.18403 
1 1 1 -12 -1  22 o 72.861  22.169  6.6048    4.2473  3.0131    9.3947  7.5275    4.7618  76.808  31.565  77.565  23.447  -0.7566605     39.32060 
1 1 1 -12 -1  23 o 274.538 22.968  94.369    15.084  94.369    15.084  0.0000    0.0000  274.538 22.968  ?       ?       0.000000       22.96816 
1 1 1 -12 -1  24 o 235.198 12.465  67.659    7.0524  77.234    13.007  63.671    8.3933  248.075 21.944  227.364 15.381  20.71135       26.79775 
1 1 1 -12 -1  25 f 179.926 15.098  40.042    6.4977  41.784    12.406  39.383    7.6276  177.954 29.938  177.523 18.048  0.4304352      34.95756 
1 1 1 -12 -1  26 o 66.192  23.532  4.9484    4.7249  0.0000    24.493  5.1397    4.8153  104.791 46.942  67.157  23.767  37.63447       52.61581 
1 1 1 -12 -1  27 o 159.370 15.930  31.793    6.0472  54.567    11.892  23.849    7.0230  204.827 24.535  135.465 22.246  69.36238       33.11873 
1 1 1 -12 -1  28 o 112.763 22.008  16.742    5.7762  19.240    13.076  16.136    6.4385  115.537 39.257  109.544 24.911  5.993584       46.49335 
1 1 1 -12 -1  29 o 151.909 41.614  36.021    15.709  36.021    15.709  0.0000    0.0000  151.909 41.614  ?       ?       0.000000       41.61368 
1 1 1 -12 -1  30 o 191.739 15.479  46.295    7.1044  46.354    16.627  46.281    7.8578  172.665 40.577  190.772 17.247  -18.10791      44.09032 
1 1 1 -12 0   1  f 373.544 15.171  169.281   13.653  180.277   19.419  158.531   19.199  384.648 20.991  360.430 22.171  24.21817       30.53152 
1 1 1 -12 0   2  o 65.605  20.728  5.1463    3.6737  5.1463    3.6737  0.0000    0.0000  65.605  20.728  ?       ?       0.000000       20.72825 
1 1 1 -12 0   3  o 383.146 14.260  177.946   13.168  187.915   17.370  164.479   20.190  393.221 18.348  367.111 22.894  26.10986       29.33912 
1 1 1 -12 0   4  o 301.309 12.943  110.032   9.3929  92.135    12.217  135.908   14.690  275.045 18.506  334.323 18.269  -59.27789      26.00445 
1 1 1 -12 0   5  o 676.258 37.547  563.214   61.060  0.0000    0.0000  563.214   61.060  ?       ?       676.258 37.547  0.000000       37.54695 
1 1 1 -12 0   6  o 960.524 36.649  1132.52   84.830  1130.81   120.044 1134.22   119.893 951.576 52.456  953.106 52.305  -1.529785      74.07730 
1 1 1 -12 0   7  o 672.398 26.340  550.699   42.676  550.556   60.487  550.841   60.220  669.219 37.589  669.451 37.409  -0.2316895     53.03156 
1 1 1 -12 0   8  o 614.329 24.627  459.199   36.451  442.998   51.702  475.211   51.398  600.725 35.812  622.669 34.324  -21.94440      49.60463 
1 1 1 -12 0   9  o 417.546 26.439  212.826   26.515  212.826   26.515  0.0000    0.0000  417.546 26.439  ?       ?       0.000000       26.43891 
1 1 1 -12 0   10 o 387.841 12.578  182.081   11.762  227.024   17.099  141.714   16.205  432.726 16.397  341.342 19.749  91.38348       25.66841 
1 1 1 -12 0   11 o 1296.88 50.722  2095.12   158.501 2080.76   224.485 2109.40   223.826 1271.10 73.465  1280.67 72.691  -9.576416      103.3494 
1 1 1 -12 0   12 o 1255.89 60.258  1997.58   182.171 0.0000    0.0000  1997.58   182.171 ?       ?       1255.89 60.258  0.000000       60.25840 
1 1 1 -12 0   13 o 744.612 29.503  678.595   52.931  710.995   75.348  647.027   74.373  757.247 41.372  721.567 42.887  35.68005       59.58943 
1 1 1 -12 0   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 0   15 o 545.732 56.724  382.215   73.647  0.0000    0.0000  382.215   73.647  ?       ?       545.732 56.724  0.000000       56.72449 
1 1 1 -12 0   16 o 161.668 20.210  32.272    7.7162  30.614    9.5616  35.370    13.066  156.200 26.288  166.583 33.648  -10.38287      42.69954 
1 1 1 -12 0   17 o 573.679 22.285  402.044   30.806  424.521   44.066  380.559   43.084  586.201 31.250  554.488 32.325  31.71362       44.96045 
1 1 1 -12 0   18 o 258.768 14.711  81.527    9.1524  85.785    15.030  79.018    11.538  263.669 23.869  254.020 18.951  9.649368       30.47781 
1 1 1 -12 0   19 o 715.583 36.864  645.106   63.470  594.599   132.489 660.151   72.308  626.905 90.125  719.638 41.799  -92.73370      99.34634 
1 1 1 -12 0   20 o 58.665  20.122  3.8636    3.4367  -0.8540   8.5423  4.7746    3.7540  66.446  28.808  63.772  21.025  2.673927       35.66454 
1 1 1 -12 0   21 o 157.634 14.631  30.523    5.5045  33.924    10.551  29.251    6.4520  162.898 27.828  153.662 17.716  9.235748       32.98864 
1 1 1 -12 0   22 o 443.413 34.564  253.240   36.708  253.240   36.708  0.0000    0.0000  443.413 34.564  ?       ?       0.000000       34.56362 
1 1 1 -12 0   23 o 303.289 16.385  113.180   11.953  114.350   20.524  112.579   14.704  299.094 28.778  300.943 20.358  -1.849579      35.25031 
1 1 1 -12 0   24 o 405.885 19.248  204.502   18.808  205.410   29.533  203.883   24.394  398.250 30.959  401.280 25.309  -3.030182      39.98760 
1 1 1 -12 0   25 o 278.746 18.829  96.950    12.597  0.0000    0.0000  96.950    12.597  ?       ?       278.746 18.829  0.000000       18.82920 
1 1 1 -12 0   26 o 87.698  21.008  10.049    4.3894  7.5055    11.423  10.490    4.7544  89.204  35.461  89.404  22.144  -0.1999969     41.80717 
1 1 1 -12 0   27 f 42.898  19.571  -2.5390   4.4937  4.7283    10.727  -4.0857   4.9488  81.213  33.588  42.519  19.800  38.69402       38.98932 
1 1 1 -12 0   28 o 239.145 36.388  81.676    20.347  81.676    20.347  0.0000    0.0000  239.145 36.388  ?       ?       0.000000       36.38844 
1 1 1 -12 0   29 o 136.611 18.372  24.002    5.9059  20.146    11.092  25.527    6.9770  116.644 35.891  139.504 21.398  -22.86020      41.78544 
1 1 1 -12 1   1  o 1178.03 57.447  1757.61   162.889 1757.61   162.889 0.0000    0.0000  1178.03 57.447  ?       ?       0.000000       57.44696 
1 1 1 -12 1   2  f 399.014 18.346  193.484   17.625  191.213   28.576  194.878   22.392  394.401 30.242  399.635 23.310  -5.233521      38.18264 
1 1 1 -12 1   3  o 589.837 25.211  424.240   35.817  311.354   57.380  496.306   45.846  498.137 48.318  636.785 29.905  -138.6476      56.82395 
1 1 1 -12 1   4  o 183.905 15.285  41.225    6.7250  0.0000    0.0000  41.225    6.7250  ?       ?       183.905 15.285  0.000000       15.28485 
1 1 1 -12 1   5  o 841.359 41.090  873.356   83.210  846.831   116.667 900.818   118.714 818.911 59.415  845.265 58.535  -26.35437      83.40584 
1 1 1 -12 1   6  o 1761.92 78.268  4007.04   332.099 4036.63   427.585 3962.05   527.234 1728.28 102.944 1654.60 133.109 73.67261       168.2721 
1 1 1 -12 1   7  o 286.326 11.882  99.280    8.1958  107.235   10.901  88.939    12.429  297.302 15.239  270.243 19.175  27.05823       24.49341 
1 1 1 -12 1   8  o 1043.32 57.429  1362.39   144.096 1362.39   144.096 0.0000    0.0000  1043.32 57.429  ?       ?       0.000000       57.42907 
1 1 1 -12 1   9  o 316.743 13.264  121.542   10.120  163.207   16.194  94.841    12.964  366.594 18.355  279.085 19.360  87.50885       26.67833 
1 1 1 -12 1   10 o 248.555 12.069  74.873    7.2207  68.166    9.5908  83.650    10.971  236.656 16.897  262.222 17.429  -25.56540      24.27541 
1 1 1 -12 1   11 o 771.525 81.870  783.871   150.169 0.0000    0.0000  783.871   150.169 ?       ?       771.525 81.870  0.000000       81.86984 
1 1 1 -12 1   12 o 1548.68 62.086  3049.40   231.662 3059.14   327.847 3039.69   327.393 1509.28 90.389  1504.15 90.577  5.130005       127.9623 
1 1 1 -12 1   13 o 250.881 14.162  76.440    8.5428  86.665    11.563  64.155    12.676  266.709 18.065  228.477 23.306  38.23193       29.48745 
1 1 1 -12 1   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 1   15 o 104.196 26.580  13.771    6.7069  13.771    6.7069  0.0000    0.0000  104.196 26.580  ?       ?       0.000000       26.58031 
1 1 1 -12 1   16 o 252.202 11.265  77.122    6.8415  71.120    10.371  81.747    9.1036  241.319 17.928  259.288 14.602  -17.96825      23.12237 
1 1 1 -12 1   17 o 738.275 24.624  667.674   43.828  718.766   62.496  618.229   61.480  760.995 34.103  704.389 36.275  56.60657       49.78877 
1 1 1 -12 1   18 o 233.477 16.539  66.614    9.2622  0.0000    0.0000  66.614    9.2622  ?       ?       233.477 16.539  0.000000       16.53898 
1 1 1 -12 1   19 o 165.911 13.108  33.619    5.2078  32.676    9.9231  33.977    6.1180  160.727 26.495  166.434 15.401  -5.706284      30.64606 
1 1 1 -12 1   20 o 230.067 11.386  64.368    6.3048  62.637    10.482  65.349    7.8920  225.353 19.457  231.350 14.198  -5.996613      24.08654 
1 1 1 -12 1   21 o 150.029 22.705  28.393    7.9671  28.393    7.9671  0.0000    0.0000  150.029 22.705  ?       ?       0.000000       22.70525 
1 1 1 -12 1   22 o 225.032 15.243  62.191    8.2325  57.314    12.908  65.535    10.689  212.670 25.658  229.825 19.447  -17.15501      32.19451 
1 1 1 -12 1   23 o 171.832 16.567  36.590    6.7876  39.111    11.451  35.225    8.4276  173.679 28.282  167.143 21.374  6.536499       35.45038 
1 1 1 -12 1   24 f 371.861 23.068  174.183   20.607  0.0000    0.0000  174.183   20.607  ?       ?       371.861 23.068  0.000000       23.06778 
1 1 1 -12 1   25 o 166.534 16.463  34.584    6.5326  30.017    10.972  37.092    8.1309  149.003 31.488  171.249 20.045  -22.24629      37.32711 
1 1 1 -12 1   26 o 158.917 14.079  31.342    5.3460  41.017    11.055  28.389    6.1075  176.305 26.817  150.189 17.151  26.11612       31.83292 
1 1 1 -12 1   27 o 160.557 30.133  35.270    11.251  35.270    11.251  0.0000    0.0000  160.557 30.133  ?       ?       0.000000       30.13310 
1 1 1 -12 1   28 o 277.168 14.003  95.425    9.3399  81.590    16.608  101.824   11.295  245.658 28.533  284.792 16.499  -39.13422      32.95959 
1 1 1 -12 1   29 o 114.874 17.841  17.019    4.7873  19.689    10.479  16.314    5.3818  115.688 34.741  111.207 20.810  4.481041       40.49677 
1 1 1 -12 2   1  o 207.535 11.881  52.260    5.9279  53.751    6.4828  44.655    14.644  210.395 12.824  188.223 33.453  22.17171       35.82642 
1 1 1 -12 2   2  o 676.780 25.036  558.162   40.836  509.848   57.748  606.484   57.753  643.044 37.359  702.701 34.145  -59.65710      50.61196 
1 1 1 -12 2   3  o 543.555 20.473  359.000   26.818  265.022   47.568  402.791   32.470  461.370 43.208  575.226 23.430  -113.8557      49.15208 
1 1 1 -12 2   4  o 592.322 32.971  430.184   46.963  0.0000    0.0000  430.184   46.963  ?       ?       592.322 32.971  0.000000       32.97108 
1 1 1 -12 2   5  o 343.056 17.032  142.867   14.062  135.748   17.948  154.185   22.630  333.678 22.410  355.033 26.596  -21.35526      34.77838 
1 1 1 -12 2   6  o 885.519 34.259  959.595   73.103  1008.71   103.511 910.718   103.257 902.251 47.690  855.994 50.186  46.25684       69.23076 
1 1 1 -12 2   7  o 127.473 15.056  19.932    4.5442  19.932    4.5442  0.0000    0.0000  127.473 15.056  ?       ?       0.000000       15.05615 
1 1 1 -12 2   8  o 519.406 21.582  327.776   27.004  372.703   34.720  258.991   42.961  553.123 26.074  457.989 39.232  95.13406       47.10621 
1 1 1 -12 2   9  o 56.865  19.386  3.5991    3.1891  2.5069    5.0932  4.3034    4.0902  60.440  23.788  63.042  21.936  -2.602730      32.35805 
1 1 1 -12 2   10 o 1356.94 66.294  2341.47   216.521 0.0000    0.0000  2341.47   216.521 ?       ?       1356.94 66.294  0.000000       66.29435 
1 1 1 -12 2   11 o 1447.89 51.873  2620.76   181.031 2693.37   239.166 2523.34   277.016 1449.43 68.542  1383.77 83.307  65.66272       107.8792 
1 1 1 -12 2   12 o 591.846 21.623  426.149   30.844  418.903   47.562  431.408   40.521  583.485 33.910  593.841 28.345  -10.35596      44.19636 
1 1 1 -12 2   13 o 402.297 18.763  196.820   18.174  193.415   23.544  201.842   28.587  397.728 24.640  405.253 29.419  -7.524963      38.37487 
1 1 1 -12 2   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 2   15 o 213.330 12.559  55.283    6.4398  62.736    9.6198  49.230    8.6688  226.645 17.722  200.551 18.099  26.09456       25.33030 
1 1 1 -12 2   16 o 340.603 12.648  140.695   10.382  148.673   15.172  133.669   14.238  349.309 18.052  331.198 17.873  18.11078       25.40260 
1 1 1 -12 2   17 o 82.289  20.333  8.5816    4.0157  0.0000    0.0000  8.5816    4.0157  ?       ?       82.289  20.333  0.000000       20.33299 
1 1 1 -12 2   18 o 308.662 13.528  115.848   10.056  107.109   16.666  120.852   12.611  294.546 23.635  314.688 16.659  -20.14157      28.91577 
1 1 1 -12 2   19 f 206.210 11.171  51.705    5.5407  55.727    9.2819  49.478    6.9061  212.865 18.237  201.235 14.308  11.62991       23.18001 
1 1 1 -12 2   20 o 352.339 23.542  153.955   19.911  153.955   19.911  0.0000    0.0000  352.339 23.542  ?       ?       0.000000       23.54187 
1 1 1 -12 2   21 o 479.343 26.171  287.688   30.171  276.970   43.883  297.295   41.549  459.564 39.949  479.635 36.147  -20.07181      53.87509 
1 1 1 -12 2   22 o 407.611 23.168  207.582   22.705  208.480   33.567  206.824   30.828  399.916 35.123  400.710 32.136  -0.7931519     47.60595 
1 1 1 -12 2   23 o 256.527 23.846  83.156    14.599  0.0000    0.0000  83.156    14.599  ?       ?       256.527 23.846  0.000000       23.84587 
1 1 1 -12 2   24 o 335.995 20.628  141.409   16.652  135.180   25.728  145.901   21.846  318.900 33.938  336.965 27.081  -18.06573      43.41848 
1 1 1 -12 2   25 o 279.269 19.112  97.801    12.808  96.921    20.825  98.337    16.244  268.655 32.786  276.723 24.570  -8.068634      40.97078 
1 1 1 -12 2   26 o 177.221 36.705  44.633    15.187  44.633    15.187  0.0000    0.0000  177.221 36.705  ?       ?       0.000000       36.70481 
1 1 1 -12 2   27 o 370.731 22.084  176.487   19.676  187.643   30.589  168.613   25.699  366.361 35.009  353.042 30.448  13.31903       46.39776 
1 1 1 -12 2   28 o 160.484 18.872  33.039    7.1724  14.016    13.790  40.094    8.3976  102.910 39.519  176.309 20.087  -73.39951      44.33080 
1 1 1 -12 3   1  o 722.002 25.736  635.295   44.788  630.109   59.053  642.318   68.720  716.432 34.241  721.331 39.613  -4.898926      52.36054 
1 1 1 -12 3   2  o 331.607 13.266  133.233   10.599  132.459   14.990  134.007   14.988  330.011 18.893  331.955 18.779  -1.944031      26.63813 
1 1 1 -12 3   3  o 820.984 39.007  829.659   77.093  0.0000    0.0000  829.659   77.093  ?       ?       820.984 39.007  0.000000       39.00706 
1 1 1 -12 3   4  o 318.659 15.982  123.225   12.256  115.207   15.581  136.238   19.850  307.469 21.118  333.924 24.799  -26.45538      32.57208 
1 1 1 -12 3   5  o 967.993 37.138  1148.92   86.629  1161.11   122.594 1136.77   122.429 965.536 52.793  955.048 53.310  10.48755       75.02680 
1 1 1 -12 3   6  o 201.036 14.172  49.127    6.8345  49.127    6.8345  0.0000    0.0000  201.036 14.172  ?       ?       0.000000       14.17234 
1 1 1 -12 3   7  o 1131.22 43.751  1576.77   119.261 1910.24   153.536 1069.50   189.367 1240.56 51.375  903.382 87.938  337.1722       101.8458 
1 1 1 -12 3   8  o 396.615 20.885  191.275   19.927  205.328   28.395  177.637   27.972  409.645 28.897  380.531 30.708  29.11349       42.16642 
1 1 1 -12 3   9  o 804.554 45.215  801.736   87.472  0.0000    0.0000  801.736   87.472  ?       ?       804.554 45.215  0.000000       45.21500 
1 1 1 -12 3   10 o 514.114 22.543  321.650   27.912  306.810   44.004  331.640   36.104  498.736 36.805  520.733 28.831  -21.99658      46.75320 
1 1 1 -12 3   11 o 475.906 19.310  275.210   22.140  268.005   31.369  282.361   31.252  467.947 27.894  480.552 27.046  -12.60550      38.85304 
1 1 1 -12 3   12 o 269.692 12.839  88.206    8.3357  89.224    12.052  87.272    11.542  270.572 18.562  267.664 17.965  2.908234       25.83174 
1 1 1 -12 3   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 3   14 o 277.294 23.913  94.408    15.852  91.067    22.870  97.497    21.993  269.432 36.063  279.698 33.217  -10.26553      49.03032 
1 1 1 -12 3   15 o 299.255 15.644  108.908   11.263  104.908   14.496  115.001   17.890  292.884 20.634  305.948 24.423  -13.06479      31.97268 
1 1 1 -12 3   16 o 159.877 20.099  31.612    7.5866  0.0000    0.0000  31.612    7.5866  ?       ?       159.877 20.099  0.000000       20.09851 
1 1 1 -12 3   17 o 383.985 14.124  179.185   13.071  176.950   18.870  181.247   18.122  380.135 20.639  385.012 19.561  -4.876526      28.43563 
1 1 1 -12 3   18 o 565.239 19.290  390.777   26.285  392.514   37.499  389.099   36.855  562.622 27.692  560.359 27.325  2.262817       38.90365 
1 1 1 -12 3   19 o 412.471 26.556  211.705   26.304  211.705   26.304  0.0000    0.0000  412.471 26.556  ?       ?       0.000000       26.55567 
1 1 1 -12 3   20 o 395.614 21.723  193.555   20.668  198.793   30.282  188.986   28.278  395.530 31.985  386.435 30.559  9.094696       44.23690 
1 1 1 -12 3   21 o 258.411 14.098  81.723    8.7619  76.893    12.796  85.988    12.023  248.368 21.553  263.638 19.017  -15.27023      28.74343 
1 1 1 -12 3   22 o 423.867 25.066  226.217   25.536  0.0000    0.0000  226.217   25.536  ?       ?       423.867 25.066  0.000000       25.06577 
1 1 1 -12 3   23 o 393.957 16.510  191.434   15.668  185.082   21.046  199.333   23.468  383.650 22.825  396.914 24.612  -13.26367      33.56685 
1 1 1 -12 3   24 f 426.963 17.811  226.446   18.319  213.457   24.879  241.828   27.075  408.668 25.341  434.500 25.929  -25.83243      36.25554 
1 1 1 -12 3   25 f 224.594 21.065  64.121    11.289  64.121    11.289  0.0000    0.0000  224.594 21.065  ?       ?       0.000000       21.06547 
1 1 1 -12 3   26 o 63.838  22.354  4.7635    4.2514  2.8831    7.2536  5.7474    5.2470  67.423  27.725  69.980  24.806  -2.556610      37.20217 
1 1 1 -12 3   27 o 159.805 14.526  31.927    5.5432  26.702    9.4580  34.661    6.8413  139.113 29.098  165.362 17.397  -26.24915      33.90208 
1 1 1 -12 3   28 o 158.984 18.282  32.340    6.8895  0.0000    0.0000  32.340    6.8895  ?       ?       158.984 18.282  0.000000       18.28198 
1 1 1 -12 4   1  o 68.881  15.821  5.9739    2.5756  6.7390    3.1240  4.3501    4.5510  73.135  17.852  64.749  23.086  8.386108       29.18335 
1 1 1 -12 4   2  o 460.374 22.697  257.927   25.148  0.0000    0.0000  257.927   25.148  ?       ?       460.374 22.697  0.000000       22.69659 
1 1 1 -12 4   3  o 195.366 10.392  46.257    4.8839  41.699    7.4582  49.678    6.4622  184.815 16.902  202.239 13.309  -17.42395      21.51343 
1 1 1 -12 4   4  o 705.208 34.746  609.155   58.974  585.534   83.482  632.686   83.321  685.744 50.786  713.839 48.638  -28.09552      70.31981 
1 1 1 -12 4   5  o 407.192 20.407  201.480   19.997  201.480   19.997  0.0000    0.0000  407.192 20.407  ?       ?       0.000000       20.40708 
1 1 1 -12 4   6  o 119.157 14.079  17.411    3.9720  16.013    4.7851  20.509    7.1226  113.606 18.050  127.943 23.939  -14.33698      29.98112 
1 1 1 -12 4   7  o 807.869 28.797  795.554   56.075  959.826   74.175  576.446   85.665  885.541 34.763  679.535 52.627  206.0055       63.07183 
1 1 1 -12 4   8  o 462.282 20.337  259.635   22.642  256.920   35.761  261.451   29.252  457.558 32.586  462.908 26.282  -5.349670      41.86441 
1 1 1 -12 4   9  o 552.891 40.034  377.889   53.076  0.0000    0.0000  377.889   53.076  ?       ?       552.891 40.034  0.000000       40.03380 
1 1 1 -12 4   10 o 559.514 20.580  380.483   27.752  373.237   42.721  385.774   36.503  551.435 32.230  562.030 26.981  -10.59473      42.03312 
1 1 1 -12 4   11 o 195.714 11.562  46.485    5.4385  45.862    7.3258  47.249    8.1172  193.946 15.782  196.685 17.270  -2.738556      23.39475 
1 1 1 -12 4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 4   14 o 312.252 12.241  118.201   9.2100  126.758   13.274  110.257   12.790  322.736 17.097  300.845 17.687  21.89145       24.59942 
1 1 1 -12 4   15 o 320.815 21.041  125.926   16.207  0.0000    0.0000  125.926   16.207  ?       ?       320.815 21.041  0.000000       21.04137 
1 1 1 -12 4   16 o 65.570  21.629  5.0161    3.9729  12.047    5.7665  -1.3366   5.4814  97.297  24.553  51.866  22.769  45.43059       33.48552 
1 1 1 -12 4   17 o 173.051 10.442  36.399    4.3423  34.933    6.9558  37.335    5.5584  168.485 17.348  174.908 13.262  -6.422928      21.83648 
1 1 1 -12 4   18 o 268.172 13.953  87.644    9.0027  102.001   12.453  71.924    13.030  288.495 17.968  240.899 22.671  47.59610       28.92824 
1 1 1 -12 4   19 o 348.428 17.404  148.775   14.594  154.301   19.274  141.352   22.341  353.010 22.736  335.719 27.814  17.29126       35.92395 
1 1 1 -12 4   20 o 124.674 14.288  19.197    4.2229  28.811    7.0470  13.811    5.2748  151.812 19.691  103.884 21.731  47.92867       29.32546 
1 1 1 -12 4   21 o 433.296 26.718  237.021   27.813  0.0000    0.0000  237.021   27.813  ?       ?       433.296 26.718  0.000000       26.71755 
1 1 1 -12 4   22 o 212.805 15.220  55.801    7.7678  58.082    10.782  53.340    11.201  215.193 21.021  205.391 22.982  9.801590       31.14577 
1 1 1 -12 4   23 o 276.676 14.826  94.283    9.8670  87.036    14.991  99.821    13.106  261.615 24.003  282.779 19.313  -21.16434      30.80807 
1 1 1 -12 4   24 f 392.213 19.977  193.103   18.853  184.741   25.522  203.147   27.971  376.463 28.288  393.416 29.668  -16.95309      40.99310 
1 1 1 -12 4   25 o 69.198  26.467  4.7424    6.1688  4.6670    8.3239  4.8343    9.1881  75.077  30.128  77.771  31.495  -2.693634      43.58482 
1 1 1 -12 4   26 o 142.366 16.665  25.602    5.6194  21.661    9.2623  27.898    7.0691  124.601 30.934  147.120 20.455  -22.51907      37.08529 
1 1 1 -12 4   27 o 210.044 19.500  56.462    9.7754  0.0000    0.0000  56.462    9.7754  ?       ?       210.044 19.500  0.000000       19.49984 
1 1 1 -12 5   1  o 862.134 41.455  915.640   86.032  0.0000    0.0000  915.640   86.032  ?       ?       862.134 41.455  0.000000       41.45520 
1 1 1 -12 5   2  o 608.637 22.220  450.026   32.595  464.159   50.107  439.658   42.916  615.578 33.846  600.070 29.716  15.50861       45.04019 
1 1 1 -12 5   3  o 401.072 19.121  195.324   18.461  202.314   29.985  191.057   23.428  406.333 30.795  395.884 24.635  10.44867       39.43610 
1 1 1 -12 5   4  o 835.286 32.321  852.113   65.055  839.846   79.720  876.565   112.552 826.673 40.063  837.616 55.980  -10.94293      68.83888 
1 1 1 -12 5   5  o 546.836 31.129  365.555   40.927  365.555   40.927  0.0000    0.0000  546.836 31.129  ?       ?       0.000000       31.12925 
1 1 1 -12 5   6  f 282.643 11.129  96.705    7.5790  121.433   10.914  73.675    10.533  316.518 14.320  246.008 17.856  70.50978       22.88856 
1 1 1 -12 5   7  o 710.469 28.253  615.538   48.364  610.101   68.438  620.962   68.356  703.600 40.460  710.004 40.041  -6.403870      56.92326 
1 1 1 -12 5   8  o 311.013 16.767  117.484   12.543  0.0000    0.0000  117.484   12.543  ?       ?       311.013 16.767  0.000000       16.76690 
1 1 1 -12 5   9  o 200.820 11.997  48.944    5.7900  48.142    6.9558  50.753    10.448  198.904 14.587  203.320 21.616  -4.415833      26.07689 
1 1 1 -12 5   10 o 79.106  20.922  7.8701    4.0565  7.7438    5.6437  8.0050    5.8347  80.584  25.719  81.921  26.151  -1.336731      36.67928 
1 1 1 -12 5   11 o 197.750 21.967  48.111    10.311  48.111    10.311  0.0000    0.0000  197.750 21.967  ?       ?       0.000000       21.96685 
1 1 1 -12 5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 5   13 o 134.270 17.277  22.232    5.4709  25.670    8.1373  19.396    7.3905  143.137 24.423  123.824 25.569  19.31309       35.35963 
1 1 1 -12 5   14 o 167.663 15.475  34.382    6.1932  0.0000    0.0000  34.382    6.1932  ?       ?       167.663 15.475  0.000000       15.47464 
1 1 1 -12 5   15 o 526.806 26.994  341.642   34.217  352.249   48.587  331.205   48.197  529.841 38.241  513.203 39.196  16.63739       54.76031 
1 1 1 -12 5   16 o 58.634  20.308  3.7897    3.5037  2.0420    4.6931  5.9902    5.2662  56.904  22.694  72.778  24.909  -15.87418      33.69709 
1 1 1 -12 5   17 o 109.005 16.813  14.807    4.2824  16.984    5.4520  11.299    6.9194  116.227 20.160  94.771  28.176  21.45541       34.64598 
1 1 1 -12 5   18 o 120.308 18.004  18.069    5.0688  18.069    5.0688  0.0000    0.0000  120.308 18.004  ?       ?       0.000000       18.00403 
1 1 1 -12 5   19 o 170.342 12.078  35.441    4.9350  35.878    7.1038  35.034    6.8607  170.308 17.527  168.367 17.116  1.940460       24.49829 
1 1 1 -12 5   20 o 191.500 18.306  45.482    8.3604  50.177    15.919  43.695    9.8243  194.843 35.134  186.481 22.261  8.361740       41.59246 
1 1 1 -12 5   21 o 408.803 19.910  207.312   19.591  196.110   32.357  213.795   24.616  386.925 35.018  412.098 24.858  -25.17218      42.94336 
1 1 1 -12 5   22 o 274.354 12.610  92.127    8.3298  86.006    12.589  96.893    11.109  262.324 20.030  280.022 16.506  -17.69733      25.95466 
1 1 1 -12 5   23 o 387.824 15.838  185.833   14.798  179.674   23.319  189.985   19.148  374.172 25.975  389.182 20.451  -15.01047      33.05947 
1 1 1 -12 5   24 o 75.327  28.445  5.9474    7.0695  5.9474    7.0695  0.0000    0.0000  75.327  28.445  ?       ?       0.000000       28.44525 
1 1 1 -12 5   25 o 221.527 16.969  61.525    9.0064  64.361    14.097  59.569    11.707  220.574 27.038  214.728 22.938  5.845352       35.45676 
1 1 1 -12 5   26 o 119.609 25.333  19.307    7.0873  0.0000    0.0000  19.307    7.0873  ?       ?       119.609 25.333  0.000000       25.33293 
1 1 1 -12 5   27 o 227.896 14.732  64.843    8.0620  66.740    14.409  63.979    9.7270  222.582 27.392  224.493 18.100  -1.911301      32.83210 
1 1 1 -12 6   1  o 484.356 18.264  284.527   21.319  271.889   27.958  302.083   32.953  472.551 24.591  497.641 27.536  -25.09009      36.91826 
1 1 1 -12 6   2  o 351.930 16.858  150.263   14.281  144.691   23.253  153.638   18.097  343.742 28.269  355.357 21.190  -11.61508      35.32948 
1 1 1 -12 6   3  o 647.915 25.205  510.608   39.351  533.194   47.750  462.805   69.469  661.079 29.997  610.848 47.478  50.23059       56.16055 
1 1 1 -12 6   4  o 345.231 18.315  144.746   15.211  144.746   15.211  0.0000    0.0000  345.231 18.315  ?       ?       0.000000       18.31520 
1 1 1 -12 6   5  o 254.863 10.772  78.641    6.6130  88.718    8.6186  64.214    10.312  270.538 13.236  229.473 18.778  41.06503       22.97366 
1 1 1 -12 6   6  o 411.715 15.967  205.489   15.841  196.890   24.404  211.749   20.824  401.697 25.292  417.350 20.732  -15.65289      32.70375 
1 1 1 -12 6   7  f 194.444 14.491  46.003    6.7535  0.0000    0.0000  46.003    6.7535  ?       ?       194.444 14.491  0.000000       14.49072 
1 1 1 -12 6   8  o 980.174 37.826  1182.26   89.343  1142.19   126.377 1222.30   126.323 953.247 55.149  987.570 53.179  -34.32300      76.61210 
1 1 1 -12 6   9  o 578.365 19.715  406.368   27.488  418.692   38.937  394.124   38.811  585.304 27.633  567.633 28.411  17.67090       39.63294 
1 1 1 -12 6   10 o 173.084 32.372  37.850    13.030  37.850    13.030  0.0000    0.0000  173.084 32.372  ?       ?       0.000000       32.37249 
1 1 1 -12 6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 6   12 o 160.936 12.981  31.557    5.0008  31.262    6.8592  31.893    7.3063  159.467 18.139  160.919 19.184  -1.451569      26.40123 
1 1 1 -12 6   13 o 52.556  22.418  -0.0678   5.0153  0.0000    0.0000  -0.0678   5.0153  ?       ?       52.556  22.418  0.000000       22.41824 
1 1 1 -12 6   14 o 240.586 13.836  70.402    8.0026  79.114    12.643  64.579    10.337  253.937 20.806  229.627 18.810  24.31020       28.04828 
1 1 1 -12 6   15 o 504.201 21.006  311.046   25.513  282.279   35.971  340.169   36.193  476.297 31.458  524.316 28.702  -48.01956      42.58386 
1 1 1 -12 6   16 o 275.074 17.501  92.591    11.562  79.747    16.451  105.126   16.252  252.647 27.410  291.719 23.269  -39.07216      35.95541 
1 1 1 -12 6   17 o 244.326 15.745  73.018    9.2378  73.018    9.2378  0.0000    0.0000  244.326 15.745  ?       ?       0.000000       15.74481 
1 1 1 -12 6   18 o 280.120 13.941  95.768    9.3985  99.340    13.346  92.253    13.238  283.816 19.598  273.273 20.208  10.54309       28.15016 
1 1 1 -12 6   19 o 360.245 20.477  160.614   17.736  162.856   25.325  158.456   24.847  358.061 29.559  353.255 29.401  4.805298       41.69083 
1 1 1 -12 6   20 o 189.050 16.123  44.124    7.2884  0.0000    0.0000  44.124    7.2884  ?       ?       189.050 16.123  0.000000       16.12267 
1 1 1 -12 6   21 f 67.872  21.816  5.6412    4.0553  0.1487    6.5821  9.0017    5.1485  59.626  25.564  83.633  24.153  -24.00686      35.16963 
1 1 1 -12 6   22 o 85.631  23.961  9.5448    5.1475  6.2796    8.5810  11.380    6.4337  80.693  31.125  93.166  27.028  -12.47367      41.22264 
1 1 1 -12 6   23 o 214.963 27.909  60.700    14.143  60.700    14.143  0.0000    0.0000  214.963 27.909  ?       ?       0.000000       27.90931 
1 1 1 -12 6   24 o 248.654 15.795  76.951    9.4331  77.803    12.861  75.958    13.878  246.728 21.816  242.354 24.035  4.374191       32.45926 
1 1 1 -12 6   25 o 54.981  21.114  2.7942    3.9365  1.2045    6.2093  3.8626    5.0901  59.478  25.140  62.848  24.041  -3.369228      34.78507 
1 1 1 -12 6   26 o 80.820  23.253  8.6983    4.7802  30.263    13.981  5.8436    5.0868  141.236 39.478  69.588  24.445  71.64830       46.43334 
1 1 1 -12 7   1  o 402.687 15.714  196.500   15.247  189.637   20.027  205.963   23.517  394.966 21.079  411.282 23.785  -16.31598      31.78177 
1 1 1 -12 7   2  o 403.884 17.383  197.844   16.910  197.350   23.797  198.347   24.034  402.427 24.612  403.417 24.797  -0.9902954     34.93754 
1 1 1 -12 7   3  o 244.247 15.402  72.466    9.0356  72.466    9.0356  0.0000    0.0000  244.247 15.402  ?       ?       0.000000       15.40155 
1 1 1 -12 7   4  o 259.610 15.922  81.874    9.9316  118.036   16.756  62.289    12.331  311.097 22.461  225.397 22.982  85.70059       32.13503 
1 1 1 -12 7   5  o 283.082 13.156  97.124    8.9664  98.890    12.836  95.440    12.530  285.065 18.756  280.041 18.639  5.024200       26.44238 
1 1 1 -12 7   6  o 346.093 27.441  146.747   22.741  0.0000    0.0000  146.747   22.741  ?       ?       346.093 27.441  0.000000       27.44112 
1 1 1 -12 7   7  o 426.290 17.488  220.571   17.959  222.575   25.433  218.577   25.364  427.056 24.775  423.160 24.938  3.895752       35.15223 
1 1 1 -12 7   8  o 954.245 46.998  1134.12   107.940 1072.25   152.681 1195.94   152.621 910.983 69.957  965.899 65.843  -54.91595      96.06876 
1 1 1 -12 7   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 7   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 7   11 o 329.663 12.698  131.738   10.087  139.969   14.283  123.548   14.248  339.197 17.501  318.455 18.614  20.74179       25.54928 
1 1 1 -12 7   12 f 106.660 22.712  14.385    5.6691  0.5222    9.4913  22.074    7.0685  73.227  31.023  132.740 22.883  -59.51363      38.54914 
1 1 1 -12 7   13 o 348.103 23.210  148.638   19.395  0.0000    0.0000  148.638   19.395  ?       ?       348.103 23.210  0.000000       23.21021 
1 1 1 -12 7   14 f 110.392 14.084  15.022    3.6681  14.967    4.8248  15.097    5.6465  109.312 18.970  109.224 22.171  0.8838654E-01  29.17917 
1 1 1 -12 7   15 o 290.162 17.818  102.999   12.422  104.279   17.630  101.737   17.505  289.998 25.438  286.371 25.589  3.627197       36.08208 
1 1 1 -12 7   16 o 221.109 15.286  59.784    8.1096  59.784    8.1096  0.0000    0.0000  221.109 15.286  ?       ?       0.000000       15.28595 
1 1 1 -12 7   17 o 152.380 11.112  28.322    4.0597  24.502    5.6800  32.313    5.8047  140.613 17.082  162.169 14.996  -21.55663      22.73027 
1 1 1 -12 7   18 o 330.683 19.276  134.900   15.322  128.886   21.816  140.755   21.525  319.117 28.620  334.475 26.882  -15.35742      39.26522 
1 1 1 -12 7   19 o 383.797 21.583  183.130   19.918  0.0000    0.0000  183.130   19.918  ?       ?       383.797 21.583  0.000000       21.58312 
1 1 1 -12 7   20 o 284.048 14.830  99.079    10.135  102.321   14.287  95.796    14.378  286.347 20.809  276.626 21.703  9.721313       30.06746 
1 1 1 -12 7   21 o 224.605 21.607  63.607    11.572  68.167    13.711  52.317    21.573  230.975 24.986  189.080 47.364  41.89484       53.55041 
1 1 1 -12 7   22 o 119.066 25.955  18.769    7.2497  18.769    7.2497  0.0000    0.0000  119.066 25.955  ?       ?       0.000000       25.95456 
1 1 1 -12 7   23 o 287.855 13.134  102.024   9.1031  102.967   13.419  101.220   12.390  285.813 19.566  284.203 18.152  1.609985       26.68931 
1 1 1 -12 7   24 o 166.622 14.207  34.530    5.6605  43.492    9.2546  29.173    7.1549  184.031 21.218  150.795 20.158  33.23647       29.26650 
1 1 1 -12 7   25 o 199.538 24.201  52.310    11.420  0.0000    0.0000  52.310    11.420  ?       ?       199.538 24.201  0.000000       24.20089 
1 1 1 -12 8   1  o 520.408 17.936  328.330   22.501  316.713   31.791  339.991   31.852  509.909 25.910  528.516 25.034  -18.60730      36.02798 
1 1 1 -12 8   2  o 449.267 33.773  247.788   36.363  247.788   36.363  0.0000    0.0000  449.267 33.773  ?       ?       0.000000       33.77282 
1 1 1 -12 8   3  o 312.276 13.309  118.147   10.011  142.544   13.456  87.904    14.981  342.771 16.307  268.083 23.381  74.68799       28.50591 
1 1 1 -12 8   4  f 258.731 14.462  81.246    8.9977  88.843    11.463  69.050    14.523  270.251 17.665  236.924 25.807  33.32663       31.27429 
1 1 1 -12 8   5  f 397.507 20.535  192.195   19.640  0.0000    0.0000  192.195   19.640  ?       ?       397.507 20.535  0.000000       20.53452 
1 1 1 -12 8   6  o 902.488 35.285  1000.10   76.732  986.157   108.486 1014.06   108.545 888.167 50.806  901.109 50.091  -12.94202      71.34694 
1 1 1 -12 8   7  o 790.816 26.532  762.865   50.584  772.360   71.531  753.367   71.543  791.629 37.535  781.602 38.028  10.02704       53.43228 
1 1 1 -12 8   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 8   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 8   10 o 200.901 15.925  49.231    7.6610  60.736    10.806  37.604    10.863  222.633 20.328  173.505 26.795  49.12817       33.63370 
1 1 1 -12 8   11 o 227.609 10.964  62.821    6.0072  65.913    8.3058  59.431    8.6986  232.724 14.861  220.726 16.442  11.99828       22.16229 
1 1 1 -12 8   12 o 565.310 31.801  395.365   43.227  0.0000    0.0000  395.365   43.227  ?       ?       565.310 31.801  0.000000       31.80129 
1 1 1 -12 8   13 o 374.280 16.159  170.535   14.567  177.007   20.622  164.090   20.579  379.823 22.591  365.423 23.450  14.40018       32.56155 
1 1 1 -12 8   14 o 232.460 12.912  65.755    7.2181  63.867    9.8723  67.923    10.580  228.213 18.066  235.245 18.785  -7.032089      26.06264 
1 1 1 -12 8   15 o 570.971 33.432  409.980   45.883  409.980   45.883  0.0000    0.0000  570.971 33.432  ?       ?       0.000000       33.43201 
1 1 1 -12 8   16 f 517.159 18.224  327.608   22.717  324.184   32.123  331.034   32.132  510.545 26.149  516.082 25.871  -5.537628      36.78428 
1 1 1 -12 8   17 o 465.123 24.841  269.650   27.793  270.475   39.453  268.837   39.159  458.065 35.964  456.806 35.793  1.259521       50.73970 
1 1 1 -12 8   18 o 343.564 20.214  146.200   16.693  0.0000    0.0000  146.200   16.693  ?       ?       343.564 20.214  0.000000       20.21439 
1 1 1 -12 8   19 o 85.774  24.147  9.4749    5.2110  6.9922    6.5971  13.594    8.4976  78.547  27.817  102.383 31.398  -23.83558      41.94761 
1 1 1 -12 8   20 o 56.991  23.056  1.9628    4.9183  3.4447    6.4397  -0.1117   7.6190  67.167  26.650  63.250  27.315  3.916767       38.16152 
1 1 1 -12 8   21 o 271.754 18.059  92.019    11.781  92.019    11.781  0.0000    0.0000  271.754 18.059  ?       ?       0.000000       18.05944 
1 1 1 -12 8   22 f 61.697  23.406  3.6873    4.7995  5.0415    6.6470  2.2123    6.9373  71.674  27.459  65.139  26.982  6.535477       38.49685 
1 1 1 -12 8   23 o 177.262 18.141  39.677    7.6541  36.485    11.578  42.155    10.201  163.711 30.413  179.880 24.096  -16.16943      38.80157 
1 1 1 -12 8   24 o 379.024 24.446  187.119   22.250  0.0000    0.0000  187.119   22.250  ?       ?       379.024 24.446  0.000000       24.44616 
1 1 1 -12 9   1  o 950.802 45.872  1117.73   104.988 1117.73   104.988 0.0000    0.0000  950.802 45.872  ?       ?       0.000000       45.87239 
1 1 1 -12 9   2  o 494.530 18.983  296.805   22.622  361.780   35.116  250.710   29.577  544.681 26.786  453.117 27.162  91.56345       38.14841 
1 1 1 -12 9   3  o 149.518 14.045  27.284    5.0106  28.323    7.2138  26.315    6.9648  151.503 20.228  145.921 20.321  5.581482       28.67201 
1 1 1 -12 9   4  o 787.527 44.207  768.661   83.713  0.0000    0.0000  768.661   83.713  ?       ?       787.527 44.207  0.000000       44.20727 
1 1 1 -12 9   5  o 730.720 32.275  654.354   56.797  638.299   72.833  679.270   90.732  717.875 42.210  736.206 51.370  -18.33057      66.48769 
1 1 1 -12 9   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 9   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 9   8  o 263.760 18.941  84.869    11.981  84.869    11.981  0.0000    0.0000  263.760 18.941  ?       ?       0.000000       18.94104 
1 1 1 -12 9   9  f 349.708 14.020  148.349   11.813  145.005   15.302  153.280   18.583  345.121 18.432  354.268 21.833  -9.146851      28.57322 
1 1 1 -12 9   10 o 115.263 15.231  16.383    4.1348  19.008    5.9736  13.969    5.7292  123.339 20.800  105.025 23.214  18.31376       31.16921 
1 1 1 -12 9   11 o 100.034 24.821  12.718    5.9658  0.0000    0.0000  12.718    5.9658  ?       ?       100.034 24.821  0.000000       24.82124 
1 1 1 -12 9   12 o 501.611 25.997  309.699   31.375  311.316   44.434  308.090   44.308  497.945 37.231  495.296 37.329  2.649353       52.72192 
1 1 1 -12 9   13 o 233.905 11.308  66.446    6.3669  62.756    8.7889  70.521    9.2361  226.572 16.174  240.275 16.013  -13.70377      22.76022 
1 1 1 -12 9   14 o 402.879 31.728  203.738   30.611  203.738   30.611  0.0000    0.0000  402.879 31.728  ?       ?       0.000000       31.72813 
1 1 1 -12 9   15 o 38.537  17.352  -1.6789   3.3951  -1.1362   4.1728  -2.7419   5.8398  44.891  19.781  50.597  22.772  -5.706104      30.16395 
1 1 1 -12 9   16 o 86.912  19.821  9.6459    4.0666  9.5506    4.9823  9.8362    7.0385  86.388  23.341  89.337  28.743  -2.949028      37.02653 
1 1 1 -12 9   17 o 214.323 18.234  56.831    9.3453  0.0000    0.0000  56.831    9.3453  ?       ?       214.323 18.234  0.000000       18.23404 
1 1 1 -12 9   18 o 246.322 15.182  74.551    8.9843  69.761    14.428  77.585    11.482  234.340 25.935  250.020 19.169  -15.67908      32.25029 
1 1 1 -12 9   19 o 170.844 15.587  36.123    6.3583  40.546    8.6756  30.991    9.3456  179.593 20.369  154.768 25.928  24.82542       32.97200 
1 1 1 -12 9   20 o 352.456 23.828  157.601   20.156  157.601   20.156  0.0000    0.0000  352.456 23.828  ?       ?       0.000000       23.82760 
1 1 1 -12 9   21 o 351.510 21.175  156.065   17.886  157.720   25.212  154.389   25.379  345.302 30.559  341.025 31.169  4.277924       43.65058 
1 1 1 -12 9   22 o 157.582 17.519  31.297    6.5524  37.636    8.7215  23.083    9.9283  171.221 21.577  129.042 32.021  42.17899       38.61222 
1 1 1 -12 9   23 o 305.015 19.948  118.184   14.609  0.0000    0.0000  118.184   14.609  ?       ?       305.015 19.948  0.000000       19.94837 
1 1 1 -12 9   24 o 86.004  25.061  9.9043    5.5204  10.839    8.6456  9.2612    7.1731  91.145  31.880  84.773  29.070  6.372513       43.14409 
1 1 1 -12 10  1  o 699.617 34.246  600.149   57.668  693.789   81.628  506.843   81.482  748.056 45.412  635.574 53.602  112.4821       70.25251 
1 1 1 -12 10  2  o 830.831 31.033  843.979   62.138  859.800   81.999  822.641   95.231  834.750 40.812  812.711 48.760  22.03882       63.58575 
1 1 1 -12 10  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 10  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 10  6  o 667.712 23.051  542.968   37.102  593.581   52.557  492.687   52.384  695.599 31.377  632.550 34.432  63.04901       46.58419 
1 1 1 -12 10  7  o 639.373 37.705  506.059   57.943  506.059   57.943  0.0000    0.0000  639.373 37.705  ?       ?       0.000000       37.70471 
1 1 1 -12 10  8  f 200.333 11.562  48.717    5.5684  47.951    7.9896  49.440    7.7650  198.122 16.864  201.297 16.113  -3.175003      23.32382 
1 1 1 -12 10  9  o 195.937 14.230  46.763    6.6855  54.714    8.6868  35.212    10.471  211.626 17.149  167.659 26.768  43.96703       31.79009 
1 1 1 -12 10  10 o 625.483 36.204  487.270   54.436  0.0000    0.0000  487.270   54.436  ?       ?       625.483 36.204  0.000000       36.20367 
1 1 1 -12 10  11 o 571.470 29.411  403.888   40.441  410.221   57.237  397.574   57.149  569.000 41.961  559.708 42.613  9.291992       59.80490 
1 1 1 -12 10  12 o 321.523 12.994  125.610   10.066  125.978   14.320  125.252   14.153  320.908 18.562  320.015 18.396  0.8921814      26.13346 
1 1 1 -12 10  13 o 281.467 26.261  98.641    17.639  98.641    17.639  0.0000    0.0000  281.467 26.261  ?       ?       0.000000       26.26063 
1 1 1 -12 10  14 o 219.451 11.852  58.622    6.2558  59.741    8.5618  57.340    9.1628  220.758 16.177  215.917 17.734  4.841721       24.00370 
1 1 1 -12 10  15 o 396.482 19.324  193.473   18.441  206.258   23.698  173.844   29.362  407.204 24.215  368.846 33.332  38.35806       41.19939 
1 1 1 -12 10  16 o 491.913 30.408  307.422   35.936  0.0000    0.0000  307.422   35.936  ?       ?       491.913 30.408  0.000000       30.40803 
1 1 1 -12 10  17 o 191.253 14.580  44.967    6.6814  52.854    10.042  38.701    8.9500  205.729 20.490  175.408 21.589  30.32132       29.76480 
1 1 1 -12 10  18 o 304.401 15.927  114.110   11.664  106.006   15.896  123.563   17.168  290.329 22.863  313.588 22.833  -23.25928      32.31262 
1 1 1 -12 10  19 o 186.051 14.846  42.776    6.6130  42.128    8.7217  43.654    10.143  182.893 20.083  184.959 23.225  -2.065918      30.70375 
1 1 1 -12 10  20 o 73.632  23.677  6.7948    4.7765  1.1353    6.4065  13.879    7.1674  60.707  25.591  101.839 28.192  -41.13198      38.07491 
1 1 1 -12 10  21 o 188.434 15.012  44.117    6.7731  43.949    8.2274  44.470    11.931  186.720 18.494  183.154 27.858  3.565262       33.43824 
1 1 1 -12 10  22 o 205.900 21.593  54.464    10.574  0.0000    0.0000  54.464    10.574  ?       ?       205.900 21.593  0.000000       21.59341 
1 1 1 -12 10  23 o 253.005 16.481  80.215    10.012  81.814    12.989  77.874    15.716  252.316 21.529  241.700 27.416  10.61610       34.85888 
1 1 1 -12 11  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 11  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -12 11  3  f 513.377 30.465  323.183   37.589  0.0000    0.0000  323.183   37.589  ?       ?       513.377 30.465  0.000000       30.46507 
1 1 1 -12 11  4  o 327.005 17.091  129.959   13.446  127.069   17.126  134.602   21.710  322.598 22.124  331.087 27.405  -8.489716      35.22096 
1 1 1 -12 11  5  o 597.067 22.494  434.175   32.366  417.138   42.628  457.366   49.735  583.083 30.387  609.427 33.938  -26.34406      45.55353 
1 1 1 -12 11  6  o 563.047 32.675  390.475   44.225  390.475   44.225  0.0000    0.0000  563.047 32.675  ?       ?       0.000000       32.67451 
1 1 1 -12 11  7  o 532.514 20.070  345.203   25.756  360.768   33.993  324.221   39.467  542.872 26.012  512.711 32.045  30.16125       41.27338 
1 1 1 -12 11  8  o 450.513 24.236  248.514   26.263  268.048   37.203  229.110   37.080  465.056 33.357  428.786 36.156  36.27094       49.19281 
1 1 1 -12 11  9  o 335.991 21.824  138.289   17.607  0.0000    0.0000  138.289   17.607  ?       ?       335.991 21.824  0.000000       21.82356 
1 1 1 -12 11  10 o 390.163 17.372  185.553   16.323  204.703   23.363  167.292   22.814  408.143 23.813  368.241 25.826  39.90192       35.12897 
1 1 1 -12 11  11 o 356.572 13.744  154.564   11.810  181.066   17.020  129.957   16.400  384.948 18.366  325.341 20.992  59.60660       27.89223 
1 1 1 -12 11  12 o 539.411 40.946  372.944   52.924  372.944   52.924  0.0000    0.0000  539.411 40.946  ?       ?       0.000000       40.94614 
1 1 1 -12 11  13 o 214.010 16.771  56.229    8.5961  57.469    9.5818  51.116    19.458  215.970 18.557  195.689 42.413  20.28027       46.29501 
1 1 1 -12 11  14 o 238.326 14.608  69.489    8.3645  59.633    11.552  80.350    12.127  218.754 22.181  254.962 19.858  -36.20840      29.77104 
1 1 1 -12 11  15 f 338.058 22.245  142.093   18.054  0.0000    0.0000  142.093   18.054  ?       ?       338.058 22.245  0.000000       22.24503 
1 1 1 -12 11  16 o 456.461 19.601  257.673   21.550  274.642   30.631  241.042   30.325  466.083 27.342  435.309 29.020  30.77353       39.87210 
1 1 1 -12 11  17 o 332.543 17.630  136.663   14.104  134.589   18.029  139.935   22.641  327.383 22.956  330.344 28.672  -2.961029      36.72991 
1 1 1 -12 11  18 o 449.648 19.234  251.544   20.832  258.175   25.823  239.188   35.250  452.055 23.745  424.557 34.693  27.49722       42.04099 
1 1 1 -12 11  19 o 280.511 17.504  97.960    11.795  82.979    14.843  123.635   19.431  254.408 24.467  309.634 26.240  -55.22575      35.87714 
1 1 1 -12 11  20 o 442.830 19.656  246.337   20.961  243.108   29.687  249.547   29.601  430.529 28.726  436.814 28.220  -6.284485      40.26845 
1 1 1 -12 11  21 o 141.665 25.045  26.556    8.2524  0.0000    0.0000  26.556    8.2524  ?       ?       141.665 25.045  0.000000       25.04486 
1 1 1 -12 11  22 o 69.145  23.568  5.8545    4.7134  4.8224    6.3922  7.0844    6.9779  69.742  26.874  77.871  28.476  -8.128891      39.15430 
1 1 1 -12 12  1  o 378.006 21.514  174.101   19.553  166.217   27.626  182.013   27.677  367.366 31.451  384.869 30.025  -17.50372      43.48169 
1 1 1 -12 12  2  o 681.767 38.429  574.293   62.996  0.0000    0.0000  574.293   62.996  ?       ?       681.767 38.429  0.000000       38.42872 
1 1 1 -12 12  3  f 1034.11 51.390  1343.61   127.898 1232.45   180.786 1454.98   180.965 965.840 78.200  1057.39 71.306  -91.54413      105.8293 
1 1 1 -12 12  4  o 918.843 33.219  1037.89   73.569  1045.62   97.063  1027.46   112.782 916.052 44.018  902.523 51.981  13.52863       68.11437 
1 1 1 -12 12  5  f 807.607 45.289  816.574   87.949  816.574   87.949  0.0000    0.0000  807.607 45.289  ?       ?       0.000000       45.28926 
1 1 1 -12 12  6  o 301.903 14.940  110.740   10.856  115.977   15.464  105.652   15.242  308.039 20.919  293.812 21.640  14.22717       30.09798 
1 1 1 -12 12  7  o 648.154 32.786  519.577   51.137  519.857   72.234  519.297   72.404  640.304 47.057  639.863 47.202  0.4408569      66.65113 
1 1 1 -12 12  8  o 266.300 20.438  86.934    13.040  0.0000    0.0000  86.934    13.040  ?       ?       266.300 20.438  0.000000       20.43846 
1 1 1 -12 12  9  f 548.007 22.517  368.024   29.726  415.582   42.245  321.378   41.837  578.929 30.331  506.965 34.386  71.96460       45.85156 
1 1 1 -12 12  10 o 221.301 11.734  59.528    6.2470  65.798    9.1274  54.004    8.5682  231.961 16.404  209.917 17.054  22.04413       23.66290 
1 1 1 -12 12  11 o 183.078 18.108  41.302    7.8988  35.482    10.852  47.860    11.519  167.154 27.872  195.547 24.969  -28.39212      37.42030 
1 1 1 -12 12  12 o 313.318 21.374  121.191   16.071  121.191   16.071  0.0000    0.0000  313.318 21.374  ?       ?       0.000000       21.37390 
1 1 1 -12 12  13 f 206.831 17.206  52.692    8.5137  51.322    11.040  54.703    13.374  202.531 22.984  207.726 27.330  -5.194473      35.70949 
1 1 1 -12 12  14 o 296.879 20.727  109.266   14.763  95.206    28.998  114.184   17.152  263.083 47.399  302.320 23.688  -39.23737      52.98888 
1 1 1 -12 12  15 o 317.630 20.841  125.388   15.893  111.340   28.514  131.719   19.143  286.775 42.467  323.743 24.678  -36.96741      49.11640 
1 1 1 -12 12  16 o 78.133  22.322  7.8121    4.4201  3.0735    6.5329  11.813    6.0026  66.646  26.709  95.197  25.576  -28.55093      36.97958 
1 1 1 -12 12  17 o 147.447 16.952  27.152    5.9248  22.841    8.3870  31.445    8.3708  131.696 27.277  156.867 22.768  -25.17128      35.53027 
1 1 1 -12 12  18 o 382.255 25.817  187.511   23.686  187.511   23.686  0.0000    0.0000  382.255 25.817  ?       ?       0.000000       25.81707 
1 1 1 -12 12  19 o 104.804 18.948  14.104    4.6178  15.113    7.6138  13.517    5.8079  105.782 28.968  101.068 24.136  4.713615       37.70533 
1 1 1 -12 12  20 o 117.117 26.113  18.406    7.1951  17.987    14.773  18.536    8.2384  114.545 41.500  116.336 29.341  -1.790520      50.82458 
1 1 1 -12 12  21 o 206.935 14.160  53.162    7.0314  52.562    10.004  53.748    9.8846  202.614 20.745  205.196 20.215  -2.581879      28.96539 
1 1 1 -12 13  1  o 827.531 60.229  874.434   119.506 0.0000    0.0000  874.434   119.506 ?       ?       827.531 60.229  0.000000       60.22950 
1 1 1 -12 13  2  o 493.820 23.120  297.425   27.487  327.255   44.172  278.577   35.113  514.448 35.788  475.994 30.719  38.45459       47.16442 
1 1 1 -12 13  3  o 764.995 30.823  718.545   56.810  695.991   80.284  741.164   80.399  745.932 44.787  770.654 43.388  -24.72205      62.35707 
1 1 1 -12 13  4  o 504.756 38.245  317.176   46.259  317.176   46.259  0.0000    0.0000  504.756 38.245  ?       ?       0.000000       38.24550 
1 1 1 -12 13  5  o 372.800 16.766  169.022   15.051  174.022   21.283  164.019   21.289  376.949 23.503  365.743 24.247  11.20682       33.76851 
1 1 1 -12 13  6  o 218.561 15.218  58.232    7.9800  55.592    12.645  59.979    10.287  211.696 25.238  221.158 19.465  -9.461411      31.87247 
1 1 1 -12 13  7  o 464.291 28.089  266.211   31.338  0.0000    0.0000  266.211   31.338  ?       ?       464.291 28.089  0.000000       28.08916 
1 1 1 -12 13  8  o 493.665 21.063  298.345   25.045  308.612   44.484  293.579   30.305  494.744 37.522  487.996 25.815  6.748474       45.54487 
1 1 1 -12 13  9  o 427.916 16.007  223.112   16.507  232.224   23.537  214.291   23.158  434.626 22.508  417.268 23.078  17.35794       32.23650 
1 1 1 -12 13  10 o 281.097 16.741  96.662    11.309  107.165   14.574  80.764    17.931  295.053 20.588  253.077 29.926  41.97633       36.32402 
1 1 1 -12 13  11 o 328.009 23.126  133.332   18.196  133.332   18.196  0.0000    0.0000  328.009 23.126  ?       ?       0.000000       23.12572 
1 1 1 -12 13  12 o 372.180 17.893  170.096   16.030  144.589   21.757  200.388   23.709  339.478 26.762  401.079 24.604  -61.60132      36.35337 
1 1 1 -12 13  13 o 155.517 17.807  30.045    6.5652  28.830    7.9468  32.656    11.652  151.049 22.475  157.918 31.666  -6.869080      38.83105 
1 1 1 -12 13  14 o 77.099  33.171  0.3967    11.155  0.0000    0.0000  0.3967    11.155  ?       ?       77.099  33.171  0.000000       33.17105 
1 1 1 -12 13  15 f 304.530 15.000  113.896   10.994  115.358   14.035  111.574   17.688  304.848 19.167  297.006 24.897  7.842590       31.42013 
1 1 1 -12 13  16 o 175.471 20.344  38.804    8.4586  45.707    10.863  28.173    13.481  188.991 24.376  142.358 38.364  46.63310       45.45266 
1 1 1 -12 13  17 o 328.102 20.119  135.020   15.860  135.020   15.860  0.0000    0.0000  328.102 20.119  ?       ?       0.000000       20.11867 
1 1 1 -12 13  18 o 64.248  24.281  4.0746    5.1536  1.1439    7.4479  6.7668    7.1385  64.645  27.438  78.057  28.758  -13.41131      39.74773 
1 1 1 -12 13  19 o 267.376 18.938  90.067    12.146  111.261   26.722  84.549    13.635  277.696 41.098  257.031 22.191  20.66531       46.70591 
1 1 1 -12 13  20 o 224.763 20.110  64.305    10.797  80.268    18.640  56.245    13.245  241.710 32.787  205.704 27.348  36.00673       42.69555 
1 1 1 -12 14  1  o 860.705 33.984  912.709   70.479  930.801   99.627  894.584   99.717  860.537 48.146  842.833 49.220  17.70477       68.85246 
1 1 1 -12 14  2  o 371.824 18.802  168.353   16.823  183.676   21.530  144.329   26.958  387.580 23.115  340.964 33.168  46.61536       40.42787 
1 1 1 -12 14  3  f 249.455 17.457  75.920    10.447  75.920    10.447  0.0000    0.0000  249.455 17.457  ?       ?       0.000000       17.45693 
1 1 1 -12 14  4  o 309.633 19.695  117.142   14.646  125.495   16.715  89.519    30.395  320.111 21.758  261.714 49.927  58.39758       54.46161 
1 1 1 -12 14  5  o 402.617 17.818  197.521   17.277  193.191   24.365  201.900   24.501  396.202 25.610  405.200 25.170  -8.997711      35.90789 
1 1 1 -12 14  6  o 213.981 21.288  56.462    10.852  43.708    19.901  61.859    12.946  181.960 45.441  223.363 24.404  -41.40353      51.57940 
1 1 1 -12 14  7  o 334.526 17.461  136.651   14.053  136.651   22.412  136.651   18.041  331.485 28.274  333.258 22.556  -1.772186      36.16918 
1 1 1 -12 14  8  o 99.612  26.158  12.689    6.3699  20.211    9.8338  7.2501    8.3611  124.956 32.348  84.610  31.132  40.34558       44.89516 
1 1 1 -12 14  9  o 427.798 17.370  223.747   17.902  243.156   23.871  198.800   27.063  444.189 22.332  399.025 28.276  45.16379       36.03151 
1 1 1 -12 14  10 f 179.504 29.309  41.233    12.263  41.233    12.263  0.0000    0.0000  179.504 29.309  ?       ?       0.000000       29.30871 
1 1 1 -12 14  11 o 282.492 16.271  97.861    11.050  96.400    14.807  99.697    16.601  278.505 22.205  282.349 24.600  -3.843719      33.13932 
1 1 1 -12 14  12 o 84.408  27.191  8.7775    6.2974  13.426    8.6308  3.4853    9.2090  102.456 31.683  77.043  31.409  25.41370       44.61253 
1 1 1 -12 14  13 o 297.510 24.685  111.399   17.570  0.0000    0.0000  111.399   17.570  ?       ?       297.510 24.685  0.000000       24.68459 
1 1 1 -12 14  14 o 103.905 25.413  14.114    6.3213  15.469    8.8887  12.726    8.9914  108.280 31.870  99.921  32.515  8.359825       45.52906 
1 1 1 -12 14  15 o 52.677  22.732  -0.2176   5.2697  -4.4038   6.2949  9.5870    9.6337  49.401  22.768  91.591  33.464  -42.19030      40.47510 
1 1 1 -12 14  16 o 231.913 23.265  68.571    12.850  68.571    12.850  0.0000    0.0000  231.913 23.265  ?       ?       0.000000       23.26456 
1 1 1 -12 14  17 o 91.697  25.487  11.123    5.8449  9.6034    6.7435  15.713    11.719  86.539  28.159  108.599 37.160  -22.06007      46.62351 
1 1 1 -12 14  18 o 89.606  21.631  10.562    4.6258  7.0931    7.3196  12.869    5.9688  79.052  29.122  98.137  25.097  -19.08454      38.44367 
1 1 1 -12 14  19 o 88.313  29.349  10.159    7.3111  0.0000    0.0000  10.159    7.3111  ?       ?       88.313  29.349  0.000000       29.34949 
1 1 1 -12 15  1  o 433.614 16.042  228.421   16.764  235.719   23.713  221.130   23.703  439.169 22.440  425.149 23.181  14.02057       32.26292 
1 1 1 -12 15  2  o 240.268 14.366  70.239    8.2951  61.794    11.653  78.914    11.811  224.094 21.815  253.941 19.412  -29.84706      29.20126 
1 1 1 -12 15  3  o 293.095 18.531  104.937   13.045  104.937   13.045  0.0000    0.0000  293.095 18.531  ?       ?       0.000000       18.53053 
1 1 1 -12 15  4  o 479.405 22.238  281.536   25.668  289.880   32.792  268.337   41.244  484.360 28.164  461.951 37.298  22.40857       46.73727 
1 1 1 -12 15  5  o 140.502 18.741  24.477    6.1986  25.688    8.8683  23.320    8.6675  142.240 26.808  135.233 27.486  7.006790       38.39465 
1 1 1 -12 15  6  o 119.289 32.129  18.331    9.4583  0.0000    0.0000  18.331    9.4583  ?       ?       119.289 32.129  0.000000       32.12884 
1 1 1 -12 15  7  o 175.297 16.247  37.745    6.7978  33.685    9.5401  41.932    9.6886  163.547 24.951  183.519 22.326  -19.97198      33.48124 
1 1 1 -12 15  8  o 246.590 14.263  74.229    8.4550  84.750    10.997  59.016    13.223  262.847 17.428  216.903 25.754  45.94383       31.09617 
1 1 1 -12 15  9  o 232.890 21.313  67.312    11.851  67.312    11.851  0.0000    0.0000  232.890 21.313  ?       ?       0.000000       21.31335 
1 1 1 -12 15  10 o 161.867 15.676  32.296    6.0494  47.182    8.5427  17.323    8.5675  195.286 18.334  115.140 30.384  80.14589       35.48712 
1 1 1 -12 15  11 o 117.425 21.093  17.527    5.7599  20.697    9.6797  15.790    7.1668  125.180 31.932  110.086 27.141  15.09434       41.90761 
1 1 1 -12 15  12 o 154.497 31.066  31.431    11.185  0.0000    0.0000  31.431    11.185  ?       ?       154.497 31.066  0.000000       31.06583 
1 1 1 -12 15  13 o 279.621 20.717  97.639    13.886  100.956   19.281  94.065    20.016  280.040 28.934  268.743 31.444  11.29739       42.73078 
1 1 1 -12 15  14 o 199.157 15.193  49.006    7.2501  52.243    9.8960  45.256    10.652  203.847 20.381  188.145 23.996  15.70187       31.48348 
1 1 1 -12 15  15 o 73.739  29.575  4.1725    8.0169  4.1725    8.0169  0.0000    0.0000  73.739  29.575  ?       ?       0.000000       29.57527 
1 1 1 -12 15  16 o 218.622 13.699  58.947    7.1941  57.807    9.6776  60.355    10.755  214.464 18.884  218.345 20.649  -3.880478      27.98157 
1 1 1 -12 15  17 o 162.126 21.170  33.725    8.0884  30.490    10.903  37.685    12.062  149.084 31.292  166.221 31.202  -17.13736      44.19032 
1 1 1 -12 15  18 o 194.521 21.919  48.651    10.115  0.0000    0.0000  48.651    10.115  ?       ?       194.521 21.919  0.000000       21.91918 
1 1 1 -12 16  1  o 398.280 16.274  193.013   15.616  185.169   23.808  198.935   20.687  387.830 25.570  403.219 21.327  -15.38934      33.29619 
1 1 1 -12 16  2  o 454.856 36.167  259.653   39.390  259.653   39.390  0.0000    0.0000  454.856 36.167  ?       ?       0.000000       36.16733 
1 1 1 -12 16  3  f 411.164 15.762  205.783   15.617  214.093   22.029  197.386   22.143  417.791 21.917  400.795 22.981  16.99594       31.75628 
1 1 1 -12 16  4  o 355.941 17.574  154.737   15.055  173.386   21.509  136.827   21.078  375.032 23.880  332.154 26.505  42.87799       35.67631 
1 1 1 -12 16  5  o 268.433 21.771  88.913    13.988  0.0000    0.0000  88.913    13.988  ?       ?       268.433 21.771  0.000000       21.77068 
1 1 1 -12 16  6  o 208.457 17.110  53.374    8.5352  53.679    11.086  52.930    13.375  207.783 22.456  204.765 27.770  3.017761       35.71321 
1 1 1 -12 16  7  o 236.914 18.513  69.126    10.505  76.675    15.465  62.659    14.314  247.194 26.318  222.926 27.156  24.26823       37.81683 
1 1 1 -12 16  8  o 597.343 36.516  458.697   52.409  458.697   52.409  0.0000    0.0000  597.343 36.516  ?       ?       0.000000       36.51560 
1 1 1 -12 16  9  o 149.129 17.627  27.628    6.2238  23.553    8.4790  32.387    9.1646  135.040 26.952  159.702 24.555  -24.66219      36.46044 
1 1 1 -12 16  10 o 136.007 17.553  23.070    5.6294  27.411    7.8730  18.528    8.0525  146.941 22.943  118.962 28.427  27.97928       36.52988 
1 1 1 -12 16  11 o 115.362 28.629  17.520    7.9357  0.0000    0.0000  17.520    7.9357  ?       ?       115.362 28.629  0.000000       28.62910 
1 1 1 -12 16  12 o 124.372 16.772  19.363    4.9079  20.951    6.4475  17.175    7.5680  128.063 21.623  114.066 27.750  13.99660       35.17994 
1 1 1 -12 16  13 o 140.595 24.418  25.603    7.9875  20.823    10.582  31.934    12.177  123.588 34.272  153.310 33.811  -29.72152      48.14244 
1 1 1 -12 16  14 o 149.046 24.469  28.836    8.4993  28.836    8.4993  0.0000    0.0000  149.046 24.469  ?       ?       0.000000       24.46860 
1 1 1 -12 16  15 o 106.983 28.190  15.396    7.3819  19.256    9.8834  10.525    11.102  118.207 33.247  95.335  35.722  22.87160       48.79978 
1 1 1 -12 16  16 o 228.036 14.127  64.336    7.7390  66.302    10.500  61.997    11.451  229.216 19.149  220.186 21.828  9.030426       29.03725 
1 1 1 -12 16  17 o 84.342  33.749  6.5307    10.414  0.0000    0.0000  6.5307    10.414  ?       ?       84.342  33.749  0.000000       33.74914 
1 1 1 -12 17  1  o 248.645 26.802  76.979    15.835  76.979    15.835  0.0000    0.0000  248.645 26.802  ?       ?       0.000000       26.80180 
1 1 1 -12 17  2  o 91.463  25.009  10.622    5.6799  6.5447    8.2822  14.243    7.8042  82.564  30.871  105.656 29.481  -23.09170      42.68687 
1 1 1 -12 17  3  o 266.550 15.400  86.725    9.8677  100.310   13.984  73.250    13.927  285.588 20.416  242.879 24.067  42.70921       31.56010 
1 1 1 -12 17  4  f 342.135 30.326  147.098   24.790  0.0000    0.0000  147.098   24.790  ?       ?       342.135 30.326  0.000000       30.32554 
1 1 1 -12 17  5  f 377.248 15.017  173.636   13.650  155.615   19.188  192.099   19.422  354.734 22.522  395.078 20.432  -40.34399      30.40877 
1 1 1 -12 17  6  o 281.148 17.668  97.108    11.931  91.106    15.345  106.284   18.973  270.383 23.749  290.762 27.350  -20.37936      36.22200 
1 1 1 -12 17  7  o 254.275 22.117  80.448    13.443  80.448    13.443  0.0000    0.0000  254.275 22.117  ?       ?       0.000000       22.11744 
1 1 1 -12 17  8  o 148.308 18.070  27.385    6.3367  20.003    8.9087  34.946    9.0152  123.442 30.155  166.376 23.064  -42.93407      37.96425 
1 1 1 -12 17  9  o 280.706 15.955  96.833    10.768  92.233    14.760  102.066   15.744  271.471 22.729  285.529 23.035  -14.05734      32.36112 
1 1 1 -12 17  10 o 235.008 21.391  69.163    12.004  0.0000    0.0000  69.163    12.004  ?       ?       235.008 21.391  0.000000       21.39114 
1 1 1 -12 17  11 o 99.340  25.109  12.925    6.0237  17.811    8.1340  6.9899    8.9641  115.767 29.131  83.761  31.938  32.00534       43.22749 
1 1 1 -12 17  12 o 219.248 13.761  59.144    7.2474  60.219    9.5283  57.668    11.164  219.738 18.122  213.407 21.982  6.331116       28.48875 
1 1 1 -12 17  13 o 105.767 31.212  15.025    8.5163  15.025    8.5163  0.0000    0.0000  105.767 31.212  ?       ?       0.000000       31.21194 
1 1 1 -12 17  14 o 188.486 14.538  44.010    6.5645  43.255    8.3060  45.268    10.714  185.268 18.831  187.060 24.299  -1.791901      30.74169 
1 1 1 -12 17  15 o 117.696 26.354  18.556    7.3017  12.539    9.2087  28.745    11.983  97.639  32.946  142.787 35.030  -45.14858      48.08876 
1 1 1 -12 18  1  f 386.361 17.536  182.458   16.314  182.503   22.999  182.412   23.145  383.991 24.944  383.829 25.115  0.1611328      35.39694 
1 1 1 -12 18  2  o 219.225 14.176  58.687    7.4626  61.525    9.8890  54.933    11.373  223.608 18.483  210.143 22.782  13.46497       29.33661 
1 1 1 -12 18  3  o 646.489 51.564  561.334   79.814  0.0000    0.0000  561.334   79.814  ?       ?       646.489 51.564  0.000000       51.56450 
1 1 1 -12 18  4  o 93.000  26.005  11.066    6.0652  18.192    9.1007  5.3715    8.1353  118.126 31.382  78.561  30.305  39.56497       43.62645 
1 1 1 -12 18  5  o 297.933 15.896  108.723   11.392  114.164   16.112  103.284   16.110  303.284 22.158  287.947 23.375  15.33698       32.20805 
1 1 1 -12 18  6  f 318.347 23.943  126.563   18.267  126.563   18.267  0.0000    0.0000  318.347 23.943  ?       ?       0.000000       23.94346 
1 1 1 -12 18  7  o 317.711 15.361  123.734   11.747  133.034   15.683  111.846   17.731  327.789 19.912  298.353 24.842  29.43607       31.83685 
1 1 1 -12 18  8  o 150.312 22.336  28.659    7.8594  38.173    11.217  19.482    11.016  171.832 28.002  120.911 35.449  50.92171       45.17464 
1 1 1 -12 18  9  o 66.657  27.764  1.7982    7.4034  0.0000    0.0000  1.7982    7.4034  ?       ?       66.657  27.764  0.000000       27.76385 
1 1 1 -12 18  10 o 110.414 21.669  15.719    5.5698  23.504    7.8947  8.0038    7.8592  134.403 25.257  83.930  30.288  50.47321       39.43756 
1 1 1 -12 18  11 o 229.770 19.204  66.101    10.555  53.353    14.521  80.382    15.370  200.580 30.984  250.078 25.829  -49.49811      40.33777 
1 1 1 -12 18  12 o 126.497 23.588  20.841    6.9388  20.841    6.9388  0.0000    0.0000  126.497 23.588  ?       ?       0.000000       23.58827 
1 1 1 -12 18  13 o 161.175 19.762  33.005    7.5289  41.564    10.434  23.707    10.875  178.737 24.851  130.332 34.155  48.40529       42.23884 
1 1 1 -12 18  14 o 263.322 14.548  85.805    9.2128  78.065    12.080  96.567    14.244  248.240 20.334  275.443 21.593  -27.20387      29.65987 
1 1 1 -12 19  1  o 155.318 19.013  29.977    6.9809  48.848    10.901  16.860    9.0887  197.674 23.290  114.055 31.812  83.61930       39.42583 
1 1 1 -12 19  2  o 178.773 23.453  40.137    9.8783  0.0000    0.0000  40.137    9.8783  ?       ?       178.773 23.453  0.000000       23.45267 
1 1 1 -12 19  3  o 150.130 17.683  27.970    6.2864  26.844    8.6382  29.237    9.1659  144.943 25.623  151.292 26.033  -6.349030      36.52759 
1 1 1 -12 19  4  o 105.759 20.509  14.232    5.0475  23.127    7.1818  5.5494    7.0955  134.928 22.862  75.811  28.526  59.11771       36.55716 
1 1 1 -12 19  5  o 115.829 29.161  17.583    8.1479  18.990    9.4586  13.534    16.043  119.967 32.049  112.578 42.773  7.388817       53.44816 
1 1 1 -12 19  6  o 181.100 23.677  41.527    10.104  55.640    11.522  -5.4423   21.021  210.239 23.080  95.971  43.198  114.2681       48.97768 
1 1 1 -12 19  7  o 66.867  25.348  4.2137    5.6264  0.9140    7.4936  8.4776    8.5185  65.105  27.573  87.022  31.516  -21.91693      41.87477 
1 1 1 -12 19  8  o 434.040 37.681  252.007   39.094  0.0000    0.0000  252.007   39.094  ?       ?       434.040 37.681  0.000000       37.68108 
1 1 1 -12 19  9  o 172.907 16.982  37.244    6.9975  43.667    10.259  31.656    9.5690  184.895 23.514  155.889 26.365  29.00633       35.32688 
1 1 1 -12 19  10 o 158.089 18.789  31.468    7.0309  32.449    9.7542  30.407    10.144  157.491 26.600  151.385 28.807  6.105896       39.20982 
1 1 1 -12 19  11 f 258.505 16.803  83.097    10.430  84.141    13.566  81.588    16.311  257.466 22.036  250.200 27.454  7.266205       35.20427 
1 1 1 -12 19  12 o 430.621 30.219  245.262   31.217  251.188   37.813  232.581   55.317  426.634 37.080  368.553 64.519  58.08109       74.41502 
1 1 1 -12 19  13 o 104.116 24.719  14.418    6.1200  21.450    9.1612  8.7508    8.2244  125.103 30.591  85.696  30.976  39.40697       43.53564 
1 1 1 -12 20  1  o 188.587 22.826  44.591    10.181  0.0000    0.0000  44.591    10.181  ?       ?       188.587 22.826  0.000000       22.82568 
1 1 1 -12 20  2  o 277.483 17.381  94.730    11.585  99.707    14.899  87.118    18.424  283.144 21.967  261.363 29.727  21.78091       36.96276 
1 1 1 -12 20  3  o 526.333 22.634  344.371   28.694  340.856   40.457  347.928   40.704  515.663 32.665  521.141 32.514  -5.478088      46.08850 
1 1 1 -12 20  4  o 183.295 20.694  42.064    8.9974  38.222    10.028  57.931    20.378  173.317 24.660  205.439 42.489  -32.12177      49.12683 
1 1 1 -12 20  5  o 171.737 24.213  37.575    9.7606  37.575    9.7606  0.0000    0.0000  171.737 24.213  ?       ?       0.000000       24.21266 
1 1 1 -12 20  6  o 179.346 16.070  39.828    6.8843  35.996    8.3969  47.685    12.024  168.903 21.047  192.504 26.580  -23.60101      33.90443 
1 1 1 -12 20  7  f 66.536  27.581  2.0733    7.2564  2.7635    9.9664  1.2947    10.586  76.962  32.147  76.119  32.522  0.8429565      45.72876 
1 1 1 -12 20  8  o 336.900 19.369  141.644   15.688  128.695   33.939  145.162   17.691  296.742 49.089  339.676 21.686  -42.93414      53.66540 
1 1 1 -12 20  9  o 187.828 16.565  43.925    7.4347  39.619    10.334  48.544    10.704  174.868 25.206  194.799 23.217  -19.93083      34.26883 
1 1 1 -12 20  10 o 161.829 21.856  33.574    8.3208  41.367    11.689  25.568    11.847  176.678 28.364  134.937 35.787  41.74069       45.66403 
1 1 1 -12 20  11 o 69.327  27.769  3.7396    7.0580  3.7396    7.0580  0.0000    0.0000  69.327  27.769  ?       ?       0.000000       27.76907 
1 1 1 -12 21  1  o 343.621 19.000  145.835   15.701  154.190   25.136  140.489   20.106  347.459 30.266  334.452 25.083  13.00735       39.30928 
1 1 1 -12 21  2  o 99.945  24.143  12.955    5.7596  20.348    8.2389  5.8885    8.0548  124.656 28.056  79.122  30.249  45.53466       41.25636 
1 1 1 -12 21  3  o 160.738 19.503  32.381    7.4137  28.808    9.3452  38.448    12.177  149.031 26.966  171.229 30.580  -22.19885      40.77142 
1 1 1 -12 21  4  o 199.987 21.871  50.413    10.388  50.413    10.388  0.0000    0.0000  199.987 21.871  ?       ?       0.000000       21.87100 
1 1 1 -12 21  5  o 221.521 17.249  60.904    9.1523  57.340    12.186  65.516    13.861  212.109 24.232  226.090 25.859  -13.98093      35.43863 
1 1 1 -12 21  6  o 230.835 24.688  68.100    13.545  78.442    21.431  61.221    17.478  239.219 38.407  212.859 35.244  26.35941       52.12701 
1 1 1 -12 21  7  o 305.251 19.736  116.642   14.467  115.784   29.870  116.905   16.535  284.396 45.000  303.862 22.704  -19.46591      50.40350 
1 1 1 -12 21  8  o 245.252 16.240  74.688    9.5615  62.695    12.510  91.533    14.827  221.065 23.816  267.916 23.150  -46.85085      33.21318 
1 1 1 -12 21  9  f 212.922 16.841  56.561    8.5868  53.250    11.231  61.220    13.322  203.608 23.265  216.948 25.949  -13.34013      34.85143 
1 1 1 -12 22  1  o 73.538  27.550  5.4070    6.6029  20.140    10.632  -3.8420   8.4243  122.491 34.495  60.044  27.157  62.44717       43.90234 
1 1 1 -12 22  2  o 70.504  29.354  2.1657    8.2710  1.8377    12.469  2.4235    11.052  82.836  35.342  79.806  33.626  3.030579       48.78314 
1 1 1 -12 22  3  o 347.459 32.171  158.117   26.680  158.117   26.680  0.0000    0.0000  347.459 32.171  ?       ?       0.000000       32.17054 
1 1 1 -12 22  4  o 224.139 17.343  62.432    9.3119  65.335    12.226  58.421    14.370  227.110 22.598  211.550 28.890  15.55977       36.67871 
1 1 1 -12 22  5  o 243.984 16.779  73.875    9.8232  81.649    13.015  63.586    14.974  254.445 21.385  220.495 28.818  33.95013       35.88596 
1 1 1 -12 22  6  o 258.983 26.384  86.790    16.266  0.0000    0.0000  86.790    16.266  ?       ?       258.983 26.384  0.000000       26.38412 
1 1 1 -12 22  7  o 110.600 24.405  16.142    6.3414  16.778    7.8600  14.957    10.733  111.472 28.951  106.037 35.567  5.434616       45.86084 
1 1 1 -12 22  8  o 89.404  29.795  10.222    7.5335  8.1593    10.203  12.694    11.170  88.171  33.959  100.521 36.130  -12.34966      49.58423 
1 1 1 -12 23  1  o 84.368  26.539  9.0436    6.0285  7.4235    8.0299  11.136    9.1260  82.622  30.491  95.005  32.781  -12.38299      44.76918 
1 1 1 -12 23  2  o 51.876  24.138  -5.9396   7.3310  -5.9396   7.3310  0.0000    0.0000  51.876  24.138  ?       ?       0.000000       24.13806 
1 1 1 -12 23  3  o 253.690 21.116  81.083    12.816  76.275    17.170  87.132    19.258  240.895 30.185  256.574 31.768  -15.67993      43.82122 
1 1 1 -12 23  4  o 135.626 23.188  23.836    7.3198  23.192    9.2237  24.931    12.030  131.152 29.809  133.527 36.350  -2.375092      47.00980 
1 1 1 -12 23  5  o 230.801 27.535  69.611    15.040  0.0000    0.0000  69.611    15.040  ?       ?       230.801 27.535  0.000000       27.53474 
1 1 1 -12 23  6  o 87.567  28.688  9.8206    6.9939  8.6509    8.7235  11.925    11.702  86.635  31.813  99.489  36.791  -12.85366      48.63756 
1 1 1 -12 24  1  o 346.349 32.902  159.328   27.182  159.328   27.182  0.0000    0.0000  346.349 32.902  ?       ?       0.000000       32.90232 
1 1 1 -12 24  2  o 145.501 24.410  27.538    8.2712  30.387    10.982  23.803    12.574  149.836 31.366  130.145 37.793  19.69110       49.11366 
1 1 1 -12 24  3  o 143.291 19.149  26.030    6.4588  18.613    7.9202  40.755    11.159  117.722 28.232  176.211 27.099  -58.48948      39.13295 
1 1 1 -12 25  1  o 160.254 20.132  32.599    7.6176  36.797    9.9255  26.581    11.883  168.209 25.217  138.054 35.466  30.15503       43.51695 
1 1 1 -11 -28 9  o 95.989  32.381  12.665    8.8954  13.215    9.9696  10.517    19.700  98.097  34.240  103.777 44.353  -5.679413      56.03207 
1 1 1 -11 -28 10 o 109.636 45.571  14.813    19.886  0.0000    0.0000  14.813    19.886  ?       ?       109.636 45.571  0.000000       45.57121 
1 1 1 -11 -28 11 o 134.475 37.369  27.207    12.567  27.830    12.667  -11.7824  100.254 135.990 37.413  134.781 67.836  1.208862       77.46888 
1 1 1 -11 -28 12 o 93.960  33.998  11.729    9.9102  9.1611    12.002  17.231    17.567  90.814  36.267  111.298 44.062  -20.48366      57.06806 
1 1 1 -11 -28 13 o 71.540  31.380  0.5479    10.391  0.5479    10.391  0.0000    0.0000  71.540  31.380  ?       ?       0.000000       31.38013 
1 1 1 -11 -28 14 o 301.648 27.671  123.021   19.927  131.551   24.563  106.598   34.082  303.957 34.057  237.456 59.561  66.50037       68.61082 
1 1 1 -11 -28 15 o 106.922 34.361  16.565    10.061  17.867    12.123  13.685    18.031  110.099 37.791  105.592 43.596  4.507744       57.69542 
1 1 1 -11 -28 16 o 139.067 52.222  34.821    23.754  0.0000    0.0000  34.821    23.754  ?       ?       139.067 52.222  0.000000       52.22208 
1 1 1 -11 -27 4  o 276.796 23.915  100.341   15.825  113.166   20.338  80.665    25.191  288.208 29.653  223.267 48.152  64.94083       56.54980 
1 1 1 -11 -27 5  o 151.499 30.824  32.104    10.890  35.363    13.385  25.724    18.729  155.188 36.365  127.609 46.654  27.57869       59.15216 
1 1 1 -11 -27 6  o 66.320  29.194  -0.3643   9.0677  -0.3643   9.0677  0.0000    0.0000  66.320  29.194  ?       ?       0.000000       29.19440 
1 1 1 -11 -27 7  o 105.890 31.307  15.788    8.5617  19.584    9.5614  0.4294    19.232  117.029 32.624  91.752  41.308  25.27700       52.63677 
1 1 1 -11 -27 8  o 166.921 29.187  38.228    11.334  42.915    13.553  27.326    20.669  173.919 33.494  130.570 48.779  43.34933       59.17108 
1 1 1 -11 -27 9  o 142.476 44.839  32.394    17.206  0.0000    0.0000  32.394    17.206  ?       ?       142.476 44.839  0.000000       44.83850 
1 1 1 -11 -27 10 o 201.186 20.822  52.134    9.9673  46.199    11.774  67.141    18.724  185.372 27.111  215.020 37.427  -29.64793      46.21490 
1 1 1 -11 -27 11 o 188.326 22.335  46.155    9.9573  44.995    11.692  49.217    18.996  182.769 27.337  176.874 44.524  5.894943       52.24595 
1 1 1 -11 -27 12 o 124.980 38.777  23.353    12.917  23.353    12.917  0.0000    0.0000  124.980 38.777  ?       ?       0.000000       38.77732 
1 1 1 -11 -27 13 o 98.035  34.448  13.004    10.102  9.2636    11.608  24.681    20.509  91.048  35.888  126.167 48.259  -35.11845      60.14052 
1 1 1 -11 -27 14 o 76.267  30.568  5.3287    8.5582  3.3431    9.7113  12.233    18.108  74.999  31.556  104.825 43.521  -29.82594      53.75769 
1 1 1 -11 -27 15 o 107.612 46.294  11.567    21.723  0.0000    0.0000  11.567    21.723  ?       ?       107.612 46.294  0.000000       46.29441 
1 1 1 -11 -27 16 o 139.898 33.747  28.370    11.265  26.240    13.985  32.305    19.010  130.344 40.334  139.208 47.334  -8.863571      62.18810 
1 1 1 -11 -27 17 o 116.850 32.527  19.724    9.5123  24.928    10.523  -3.5266   22.243  131.057 33.220  92.097  42.572  38.96036       53.99950 
1 1 1 -11 -27 18 o 230.772 26.255  71.584    14.368  75.176    18.713  66.426    22.427  227.977 35.125  200.862 47.073  27.11519       58.73403 
1 1 1 -11 -27 19 o 266.920 37.714  105.593   23.627  105.593   23.627  0.0000    0.0000  266.920 37.714  ?       ?       0.000000       37.71371 
1 1 1 -11 -27 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -27 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -26 1  o 165.099 16.465  34.406    6.4752  31.876    7.4367  42.336    13.167  157.230 20.047  173.367 32.656  -16.13654      38.31851 
1 1 1 -11 -26 2  o 75.893  33.242  0.8034    11.624  0.0000    0.0000  0.8034    11.624  ?       ?       75.893  33.242  0.000000       33.24216 
1 1 1 -11 -26 3  o 123.245 29.482  21.111    8.6541  16.500    10.953  28.773    14.119  107.909 35.924  137.820 40.056  -29.91074      53.80558 
1 1 1 -11 -26 4  o 73.918  29.509  4.8418    7.9433  0.9244    9.5487  13.644    14.313  70.435  30.498  103.998 40.176  -33.56252      50.44099 
1 1 1 -11 -26 5  o 65.583  29.126  -1.3608   9.2199  -1.3608   9.2199  0.0000    0.0000  65.583  29.126  ?       ?       0.000000       29.12625 
1 1 1 -11 -26 6  o 131.111 28.881  23.533    8.8943  31.131    11.090  9.8357    14.891  149.682 31.678  98.314  39.992  51.36837       51.01810 
1 1 1 -11 -26 7  o 132.778 29.343  24.177    9.1554  26.622    11.297  19.497    15.629  136.841 34.273  117.389 42.663  19.45242       54.72401 
1 1 1 -11 -26 8  o 232.889 34.491  75.473    18.807  0.0000    0.0000  75.473    18.807  ?       ?       232.889 34.491  0.000000       34.49102 
1 1 1 -11 -26 9  o 174.123 24.701  39.790    10.093  41.564    12.637  36.666    16.771  174.106 31.210  155.117 43.194  18.98848       53.28986 
1 1 1 -11 -26 10 o 120.519 32.848  20.422    9.8169  26.502    11.465  3.7166    19.005  136.408 34.728  96.785  42.446  39.62376       54.84272 
1 1 1 -11 -26 11 o 160.796 36.116  36.989    13.677  36.989    13.677  0.0000    0.0000  160.796 36.116  ?       ?       0.000000       36.11607 
1 1 1 -11 -26 12 f 112.994 30.512  17.697    8.5170  16.663    9.9181  20.601    16.621  109.174 33.997  120.050 43.940  -10.87679      55.55661 
1 1 1 -11 -26 13 o 121.508 32.652  20.789    9.7825  18.099    11.946  26.268    17.045  113.037 37.514  131.425 44.818  -18.38781      58.44653 
1 1 1 -11 -26 14 f 92.066  41.429  -0.6156   19.319  0.0000    0.0000  -0.6156   19.319  ?       ?       92.066  41.429  0.000000       41.42925 
1 1 1 -11 -26 15 o 116.213 41.171  19.367    14.452  26.098    25.580  16.211    17.516  131.461 52.794  112.014 44.105  19.44707       68.79295 
1 1 1 -11 -26 16 o 66.635  29.686  -1.5433   9.6545  -16.5508  11.590  32.479    17.450  56.188  27.271  143.578 45.152  -87.39047      52.74849 
1 1 1 -11 -26 17 o 68.057  28.956  1.7460    8.3294  5.1090    11.509  -1.9535   12.071  83.040  34.604  73.260  32.875  9.779655       47.73046 
1 1 1 -11 -26 18 o 122.631 34.828  21.831    10.792  21.831    10.792  0.0000    0.0000  122.631 34.828  ?       ?       0.000000       34.82793 
1 1 1 -11 -26 19 o 94.317  34.553  11.579    10.282  10.668    12.778  13.253    17.317  95.362  37.633  105.336 43.022  -9.973198      57.15892 
1 1 1 -11 -26 20 o 55.569  26.289  -8.5024   9.3398  -15.7366  10.615  16.306    19.656  53.093  25.845  111.208 45.675  -58.11444      52.48022 
1 1 1 -11 -26 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -26 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -25 1  o 127.057 32.759  22.769    10.113  0.0000    0.0000  22.769    10.113  ?       ?       127.057 32.759  0.000000       32.75860 
1 1 1 -11 -25 2  o 88.713  26.365  10.493    6.0593  11.381    6.9420  7.6532    12.416  92.179  28.399  90.413  36.613  1.766647       46.33591 
1 1 1 -11 -25 3  f 297.074 18.123  110.840   12.936  119.249   15.114  87.800    25.018  306.501 20.543  242.407 44.384  64.09457       48.90752 
1 1 1 -11 -25 4  o 264.512 23.024  89.943    14.557  89.943    14.557  0.0000    0.0000  264.512 23.024  ?       ?       0.000000       23.02432 
1 1 1 -11 -25 5  o 59.681  26.375  -1.2460   7.4700  -2.6936   8.8241  2.4150    14.033  62.405  28.048  85.618  37.022  -23.21304      46.44706 
1 1 1 -11 -25 6  o 193.566 22.395  48.141    10.273  51.661    13.041  42.387    16.676  197.297 28.177  170.028 41.086  27.26894       49.82001 
1 1 1 -11 -25 7  o 92.244  38.696  5.8094    14.536  0.0000    0.0000  5.8094    14.536  ?       ?       92.244  38.696  0.000000       38.69632 
1 1 1 -11 -25 8  o 292.368 26.556  111.284   18.540  123.001   23.495  91.944    30.184  301.960 32.752  240.744 53.338  61.21642       62.59122 
1 1 1 -11 -25 9  o 138.509 27.280  25.586    8.7976  28.376    9.8580  14.671    19.499  145.153 29.144  114.117 46.000  31.03584       54.45582 
1 1 1 -11 -25 10 o 289.828 31.506  112.384   21.691  112.384   21.691  0.0000    0.0000  289.828 31.506  ?       ?       0.000000       31.50649 
1 1 1 -11 -25 11 o 287.408 21.409  104.804   14.748  110.749   19.610  97.062    22.377  290.340 28.337  265.469 35.828  24.87109       45.67932 
1 1 1 -11 -25 12 o 217.607 19.897  59.888    10.337  66.410    12.432  45.275    18.609  227.581 22.940  174.054 44.208  53.52751       49.80549 
1 1 1 -11 -25 13 o 133.754 46.596  26.446    18.459  0.0000    0.0000  26.446    18.459  ?       ?       133.754 46.596  0.000000       46.59616 
1 1 1 -11 -25 14 o 95.868  35.496  11.118    10.898  -11.3585  30.411  14.430    11.674  103.425 48.463  104.734 37.011  -1.308899      60.97991 
1 1 1 -11 -25 15 o 110.106 31.014  16.678    8.5937  18.691    10.471  12.525    15.041  115.526 34.736  104.254 40.925  11.27208       53.67918 
1 1 1 -11 -25 16 o 120.531 27.520  19.665    7.8315  22.050    10.602  16.800    11.618  124.953 34.170  110.168 37.005  14.78516       50.36813 
1 1 1 -11 -25 17 o 140.054 38.174  28.680    13.258  28.680    13.258  0.0000    0.0000  140.054 38.174  ?       ?       0.000000       38.17353 
1 1 1 -11 -25 18 o 52.938  24.782  -6.5239   7.9206  -5.5601   9.0555  -9.6625   16.341  58.740  27.157  76.358  35.698  -17.61800      44.85309 
1 1 1 -11 -25 19 o 96.164  34.393  12.088    10.108  16.935    11.800  -1.2751   19.594  109.560 37.292  91.478  41.391  18.08173       55.71280 
1 1 1 -11 -25 20 o 156.420 45.835  39.216    18.420  0.0000    0.0000  39.216    18.420  ?       ?       156.420 45.835  0.000000       45.83479 
1 1 1 -11 -25 21 o 63.889  28.143  -0.5364   8.4388  -4.2849   9.8052  10.172    16.572  62.774  28.741  99.858  41.562  -37.08380      50.53148 
1 1 1 -11 -25 22 f 167.272 32.257  39.657    12.554  41.735    14.899  34.571    23.312  167.139 37.811  140.245 51.917  26.89456       64.22630 
1 1 1 -11 -25 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -25 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -25 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -24 1  o 127.475 21.331  21.030    6.3329  21.689    7.7784  19.734    10.907  127.542 26.140  118.516 35.409  9.025955       44.01275 
1 1 1 -11 -24 2  o 141.610 19.762  25.584    6.5724  18.389    8.6311  35.513    10.140  115.965 30.447  164.143 26.488  -48.17773      40.35635 
1 1 1 -11 -24 3  o 271.886 29.891  97.799    19.297  97.799    19.297  0.0000    0.0000  271.886 29.891  ?       ?       0.000000       29.89060 
1 1 1 -11 -24 4  o 130.341 23.101  22.071    7.0031  17.655    8.5678  30.961    12.156  114.026 30.521  149.591 34.380  -35.56562      45.97318 
1 1 1 -11 -24 5  o 237.025 34.115  75.952    18.960  71.052    33.567  78.248    22.977  203.487 62.403  234.387 42.155  -30.89993      75.30693 
1 1 1 -11 -24 6  o 105.057 42.677  10.280    16.930  0.0000    0.0000  10.280    16.930  ?       ?       105.057 42.677  0.000000       42.67682 
1 1 1 -11 -24 7  o 233.093 25.914  70.062    14.337  69.798    17.590  70.583    24.744  228.428 32.840  218.053 48.278  10.37503       58.38845 
1 1 1 -11 -24 8  o 162.504 27.944  34.752    10.568  35.519    12.577  32.910    19.492  161.703 33.325  149.325 47.812  12.37759       58.27993 
1 1 1 -11 -24 9  o 138.008 29.449  25.456    9.5130  25.456    9.5130  0.0000    0.0000  138.008 29.449  ?       ?       0.000000       29.44949 
1 1 1 -11 -24 10 o 199.457 23.429  50.822    11.067  52.586    11.207  -18.3887  70.207  202.991 23.290  144.310 69.312  58.68167       73.12029 
1 1 1 -11 -24 11 o 263.465 21.400  87.538    13.495  84.611    19.682  90.135    18.539  251.723 33.195  262.273 29.806  -10.54991      44.61326 
1 1 1 -11 -24 12 o 204.204 26.279  54.010    12.655  55.965    17.251  51.731    18.623  201.774 36.767  190.615 41.635  11.15919       55.54566 
1 1 1 -11 -24 13 o 141.007 33.192  27.204    11.110  39.140    31.350  25.490    11.882  158.225 59.867  135.447 35.799  22.77834       69.75412 
1 1 1 -11 -24 14 o 261.841 20.787  86.428    13.033  86.003    19.660  86.762    17.408  253.447 32.906  257.714 28.451  -4.266724      43.50063 
1 1 1 -11 -24 15 o 116.604 30.897  18.485    8.8360  17.289    11.470  20.230    13.858  112.819 36.725  120.938 40.413  -8.118286      54.60677 
1 1 1 -11 -24 16 o 250.979 23.849  80.765    14.277  80.765    14.277  0.0000    0.0000  250.979 23.849  ?       ?       0.000000       23.84922 
1 1 1 -11 -24 17 o 96.358  33.837  11.782    9.7454  2.9706    11.490  34.365    18.395  80.619  34.143  150.604 46.198  -69.98466      57.44553 
1 1 1 -11 -24 18 o 266.813 22.074  90.847    14.092  81.442    16.310  118.543   27.990  248.809 27.617  286.967 41.613  -38.15788      49.94350 
1 1 1 -11 -24 19 o 223.214 38.077  70.844    19.784  0.0000    0.0000  70.844    19.784  ?       ?       223.214 38.077  0.000000       38.07667 
1 1 1 -11 -24 20 o 398.500 29.298  211.905   27.990  192.021   36.557  240.072   43.511  360.753 42.808  397.947 46.143  -37.19464      62.94222 
1 1 1 -11 -24 21 o 198.141 22.126  50.791    10.404  40.572    12.475  74.136    18.854  171.290 31.320  229.240 35.190  -57.95018      47.10915 
1 1 1 -11 -24 22 o 85.800  34.801  6.9115    11.238  6.9115    11.238  0.0000    0.0000  85.800  34.801  ?       ?       0.000000       34.80072 
1 1 1 -11 -24 23 o 70.350  29.600  2.6817    8.5450  6.2578    9.5179  -12.1778  19.402  80.519  32.249  80.216  37.932  0.3032303      49.78770 
1 1 1 -11 -24 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -24 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -24 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -24 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -23 1  o 195.461 18.763  47.948    8.7457  46.365    10.639  51.246    15.358  190.070 23.698  194.313 33.975  -4.243195      41.42393 
1 1 1 -11 -23 2  o 109.991 28.377  16.158    7.5853  16.158    7.5853  0.0000    0.0000  109.991 28.377  ?       ?       0.000000       28.37735 
1 1 1 -11 -23 3  o 180.330 20.507  41.046    8.7694  43.197    10.957  37.212    14.628  182.969 25.495  163.665 37.785  19.30377       45.58197 
1 1 1 -11 -23 4  o 250.665 22.029  79.247    13.196  73.392    16.715  88.930    21.497  236.998 29.876  257.345 35.549  -20.34726      46.43619 
1 1 1 -11 -23 5  o 77.282  33.248  0.8384    11.205  0.0000    0.0000  0.8384    11.205  ?       ?       77.282  33.248  0.000000       33.24773 
1 1 1 -11 -23 6  o 165.225 16.967  33.981    6.6721  35.832    7.5222  27.153    14.448  169.165 18.732  139.570 40.507  29.59433       44.62866 
1 1 1 -11 -23 7  o 111.999 41.107  15.141    14.562  8.4154    25.505  18.394    17.738  117.973 50.445  121.932 45.258  -3.959137      67.77203 
1 1 1 -11 -23 8  o 169.187 27.035  37.105    10.671  39.538    13.150  32.415    18.260  172.152 32.838  150.762 45.986  21.38995       56.50708 
1 1 1 -11 -23 9  o 238.682 32.693  75.014    18.344  75.014    18.344  0.0000    0.0000  238.682 32.693  ?       ?       0.000000       32.69254 
1 1 1 -11 -23 10 o 154.238 21.460  30.163    7.7749  35.458    10.463  23.632    11.619  165.274 27.165  131.733 35.665  33.54079       44.83194 
1 1 1 -11 -23 11 o 59.988  26.466  -1.5479   7.4915  -3.7031   9.6898  1.6545    11.812  65.047  29.300  80.613  34.396  -15.56626      45.18353 
1 1 1 -11 -23 12 o 94.992  37.673  8.1439    12.863  0.0000    0.0000  8.1439    12.863  ?       ?       94.992  37.673  0.000000       37.67269 
1 1 1 -11 -23 13 o 160.872 20.572  32.690    7.8071  31.374    10.161  34.586    12.198  154.660 28.253  160.663 32.564  -6.003250      43.11261 
1 1 1 -11 -23 14 o 129.437 29.521  22.326    9.0201  22.507    11.781  22.069    14.023  128.139 36.387  126.872 40.547  1.266960       54.47970 
1 1 1 -11 -23 15 o 133.147 36.246  24.436    11.961  24.436    11.961  0.0000    0.0000  133.147 36.246  ?       ?       0.000000       36.24555 
1 1 1 -11 -23 16 o 78.634  30.183  6.0185    8.0415  0.6872    9.5120  19.375    15.056  71.384  30.671  120.526 42.076  -49.14220      52.06815 
1 1 1 -11 -23 17 o 237.314 23.857  71.924    13.483  80.036    18.484  62.700    19.711  245.390 31.959  211.403 40.087  33.98758       51.26720 
1 1 1 -11 -23 18 o 140.571 47.733  28.993    19.331  0.0000    0.0000  28.993    19.331  ?       ?       140.571 47.733  0.000000       47.73273 
1 1 1 -11 -23 19 o 83.567  31.126  7.7545    8.4033  8.7479    9.4713  4.0800    18.216  88.229  33.008  97.613  42.195  -9.383842      53.57191 
1 1 1 -11 -23 20 o 264.139 24.299  89.943    15.322  86.369    22.295  93.141    21.092  247.585 38.554  260.999 34.303  -13.41399      51.60468 
1 1 1 -11 -23 21 o 183.042 27.666  44.568    11.845  44.568    11.845  0.0000    0.0000  183.042 27.666  ?       ?       0.000000       27.66609 
1 1 1 -11 -23 22 o 115.729 37.648  19.146    12.055  18.768    12.144  44.471    99.363  114.758 37.814  157.256 77.087  -42.49812      85.86193 
1 1 1 -11 -23 23 o 91.746  33.496  10.624    9.6496  8.0951    11.760  15.837    16.882  89.332  35.823  110.291 43.339  -20.95876      56.22761 
1 1 1 -11 -23 24 o 95.774  31.225  12.575    8.2902  6.1944    9.6765  30.179    16.074  80.851  32.470  138.484 43.303  -57.63226      54.12453 
1 1 1 -11 -23 25 o 86.638  38.563  1.4114    16.254  14.832    52.690  0.0000    17.087  129.224 61.512  86.601  38.967  42.62312       72.81545 
1 1 1 -11 -23 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -23 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -23 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -22 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -22 2  o 48.051  21.278  -1.3755   4.8850  -0.9485   5.5373  -2.8740   10.374  52.383  22.944  68.817  30.708  -16.43374      38.33273 
1 1 1 -11 -22 3  o 302.946 20.512  114.405   14.914  107.989   19.231  124.083   23.621  290.522 27.756  308.691 32.166  -18.16983      42.48632 
1 1 1 -11 -22 4  o 206.776 36.220  57.241    17.423  0.0000    0.0000  57.241    17.423  ?       ?       206.776 36.220  0.000000       36.22018 
1 1 1 -11 -22 5  o 206.137 16.584  52.509    8.1837  54.692    9.3410  45.300    16.975  209.778 18.638  181.879 39.769  27.89914       43.91963 
1 1 1 -11 -22 6  o 100.128 22.994  12.973    5.4410  15.594    6.0577  2.0311    12.378  109.813 23.555  83.330  35.370  26.48341       42.49608 
1 1 1 -11 -22 7  o 302.341 24.581  115.121   17.788  105.116   23.109  129.667   27.864  283.247 34.505  312.682 37.670  -29.43497      51.08452 
1 1 1 -11 -22 8  o 166.257 27.820  35.747    10.772  35.747    10.772  0.0000    0.0000  166.257 27.820  ?       ?       0.000000       27.81981 
1 1 1 -11 -22 9  o 192.068 19.717  46.029    9.0131  45.938    13.323  46.107    12.239  187.850 30.416  189.391 27.576  -1.540787      41.05613 
1 1 1 -11 -22 10 o 166.366 17.587  34.399    6.9568  32.125    8.6764  38.493    11.642  159.003 23.293  172.172 29.039  -13.16957      37.22710 
1 1 1 -11 -22 11 o 382.613 37.902  193.796   34.551  0.0000    0.0000  193.796   34.551  ?       ?       382.613 37.902  0.000000       37.90209 
1 1 1 -11 -22 12 o 159.298 23.478  32.294    8.7587  34.482    12.941  30.445    11.898  160.491 34.432  150.947 33.521  9.544571       48.05398 
1 1 1 -11 -22 13 o 395.234 19.852  193.807   18.882  181.126   25.035  210.536   28.755  377.278 27.678  405.435 29.580  -28.15686      40.51040 
1 1 1 -11 -22 14 o 342.074 36.262  154.800   29.491  154.800   29.491  0.0000    0.0000  342.074 36.262  ?       ?       0.000000       36.26181 
1 1 1 -11 -22 15 o 239.091 22.195  71.877    12.665  66.265    17.675  77.800    18.157  223.813 33.761  244.086 31.549  -20.27336      46.20721 
1 1 1 -11 -22 16 o 62.485  27.160  -0.5532   7.6327  5.3557    8.9261  -16.6257  14.721  79.740  31.458  67.789  32.337  11.95128       45.11402 
1 1 1 -11 -22 17 o 388.027 48.111  214.705   44.105  0.0000    0.0000  214.705   44.105  ?       ?       388.027 48.111  0.000000       48.11102 
1 1 1 -11 -22 18 o 78.317  31.228  4.9225    8.8852  13.033    10.766  -12.4024  15.735  102.034 35.583  74.264  34.819  27.76987       49.78459 
1 1 1 -11 -22 19 o 307.509 21.709  119.187   16.013  117.704   18.724  123.225   30.894  302.944 25.848  293.762 44.992  9.182037       51.88797 
1 1 1 -11 -22 20 o 196.749 27.671  50.697    12.781  53.544    15.703  45.112    21.999  198.566 33.978  171.395 50.052  27.17064       60.49565 
1 1 1 -11 -22 21 o 149.138 29.763  29.952    10.340  29.952    10.340  0.0000    0.0000  149.138 29.763  ?       ?       0.000000       29.76264 
1 1 1 -11 -22 22 o 175.843 27.528  41.012    11.303  56.177    14.762  19.521    17.573  204.096 30.927  119.942 44.943  84.15378       54.55600 
1 1 1 -11 -22 23 o 216.589 20.919  59.927    10.803  60.967    12.205  56.163    23.212  216.827 23.701  186.468 50.379  30.35916       55.67548 
1 1 1 -11 -22 24 o 137.968 48.483  30.495    20.011  0.0000    0.0000  30.495    20.011  ?       ?       137.968 48.483  0.000000       48.48323 
1 1 1 -11 -22 25 o 118.579 32.800  20.113    9.7064  26.220    11.274  2.6118    19.084  134.495 34.541  94.011  41.819  40.48368       54.23929 
1 1 1 -11 -22 26 o 156.098 25.328  32.717    9.2181  30.848    10.316  40.124    20.534  148.730 29.770  152.993 49.082  -4.263443      57.40475 
1 1 1 -11 -22 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -22 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -22 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -21 1  o 343.339 18.910  145.868   15.614  137.257   24.188  152.019   20.444  326.345 31.075  347.674 24.514  -21.32953      39.58052 
1 1 1 -11 -21 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -21 3  o 381.923 37.350  191.548   33.999  0.0000    0.0000  191.548   33.999  ?       ?       381.923 37.350  0.000000       37.34988 
1 1 1 -11 -21 4  o 158.347 16.893  31.076    6.3584  30.206    7.1545  34.344    13.870  155.424 19.495  159.974 36.694  -4.549667      41.55090 
1 1 1 -11 -21 5  o 151.996 17.169  28.670    6.1902  28.628    6.9604  28.826    13.538  151.294 19.510  146.273 37.999  5.021210       42.71436 
1 1 1 -11 -21 6  o 64.856  24.997  3.5972    5.5317  6.0650    6.3984  -3.7068   11.008  75.402  27.313  70.441  31.518  4.961067       41.70584 
1 1 1 -11 -21 7  o 126.068 29.261  20.770    8.7339  20.770    8.7339  0.0000    0.0000  126.068 29.261  ?       ?       0.000000       29.26107 
1 1 1 -11 -21 8  o 147.079 23.415  27.441    8.0357  22.177    9.8820  37.716    13.806  129.793 31.792  168.878 35.013  -39.08450      47.29323 
1 1 1 -11 -21 9  o 61.955  23.858  3.2623    5.0356  6.6496    5.8728  -6.1419   9.7854  76.111  26.296  62.512  28.655  13.59989       38.89183 
1 1 1 -11 -21 10 o 335.633 28.419  142.453   22.811  0.0000    0.0000  142.453   22.811  ?       ?       335.633 28.419  0.000000       28.41852 
1 1 1 -11 -21 11 o 239.637 24.513  72.143    13.982  80.991    18.070  58.940    22.073  251.537 30.370  206.914 45.434  44.62343       54.64993 
1 1 1 -11 -21 12 o 149.420 26.277  28.664    9.1332  23.825    11.986  35.363    14.103  133.592 36.248  162.567 36.795  -28.97479      51.65059 
1 1 1 -11 -21 13 o 84.740  31.262  7.5484    8.4400  7.5484    8.4400  0.0000    0.0000  84.740  31.262  ?       ?       0.000000       31.26170 
1 1 1 -11 -21 14 o 306.612 21.030  116.841   15.473  106.248   22.909  125.728   20.983  285.909 33.845  314.759 27.901  -28.85074      43.86254 
1 1 1 -11 -21 15 o 245.837 25.534  76.497    14.934  91.070    19.259  54.517    23.652  265.919 30.553  194.902 50.019  71.01642       58.61207 
1 1 1 -11 -21 16 o 296.333 31.014  113.385   21.859  0.0000    0.0000  113.385   21.859  ?       ?       296.333 31.014  0.000000       31.01364 
1 1 1 -11 -21 17 o 85.552  32.311  7.4371    9.1225  13.866    10.644  -10.3478  17.704  104.890 35.421  82.377  38.044  22.51246       51.98108 
1 1 1 -11 -21 18 o 352.156 22.056  155.317   18.657  163.045   22.341  137.507   33.917  358.354 26.000  313.081 46.264  45.27335       53.06977 
1 1 1 -11 -21 19 o 217.814 19.442  59.298    10.116  60.616    12.465  56.755    17.315  218.310 24.049  204.795 36.351  13.51550       43.58593 
1 1 1 -11 -21 20 o 139.029 35.122  26.529    11.791  26.529    11.791  0.0000    0.0000  139.029 35.122  ?       ?       0.000000       35.12216 
1 1 1 -11 -21 21 o 58.777  25.896  -1.2738   7.1492  0.4221    7.7928  -10.2870  17.965  64.700  27.779  81.867  37.988  -17.16733      47.06142 
1 1 1 -11 -21 22 o 196.680 25.997  50.311    12.042  55.151    14.407  39.090    21.937  203.619 30.223  158.955 50.704  44.66383       59.02789 
1 1 1 -11 -21 23 o 129.618 43.606  24.377    16.132  0.0000    0.0000  24.377    16.132  ?       ?       129.618 43.606  0.000000       43.60567 
1 1 1 -11 -21 24 o 53.480  24.896  -5.9077   7.8121  -10.6594  9.1353  7.0237    15.070  53.083  25.363  94.563  39.517  -41.47992      46.95591 
1 1 1 -11 -21 25 o 208.583 22.787  56.422    11.288  60.772    14.407  49.506    18.166  212.351 28.848  180.722 42.376  31.62891       51.26340 
1 1 1 -11 -21 26 o 168.609 34.235  40.644    13.459  40.644    13.459  0.0000    0.0000  168.609 34.235  ?       ?       0.000000       34.23477 
1 1 1 -11 -21 27 o 77.993  29.107  7.1223    7.3558  12.460    9.6298  -0.3546   11.397  95.691  33.633  73.017  32.408  22.67432       46.70584 
1 1 1 -11 -21 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -21 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -20 1  o 141.642 16.082  24.844    5.4021  26.178    6.0519  19.617    11.983  145.080 17.640  122.238 37.246  22.84227       41.21219 
1 1 1 -11 -20 2  o 115.785 35.831  17.333    11.036  0.0000    0.0000  17.333    11.036  ?       ?       115.785 35.831  0.000000       35.83091 
1 1 1 -11 -20 3  o 246.404 24.235  75.955    14.231  0.0000    0.0000  75.955    14.231  ?       ?       246.404 24.235  0.000000       24.23510 
1 1 1 -11 -20 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -20 5  o 87.499  24.794  9.7424    5.4756  9.1445    6.8166  10.830    9.1932  86.785  28.316  95.874  32.909  -9.089554      43.41386 
1 1 1 -11 -20 6  f 136.612 27.946  24.051    8.9058  24.051    8.9058  0.0000    0.0000  136.612 27.946  ?       ?       0.000000       27.94555 
1 1 1 -11 -20 7  o 320.268 18.836  126.056   14.500  135.117   22.143  119.254   19.185  328.082 28.230  309.017 25.956  19.06485       38.34895 
1 1 1 -11 -20 8  o 194.533 16.878  46.552    7.8484  46.882    9.1275  45.616    15.373  194.574 19.702  186.965 35.353  7.608704       40.47215 
1 1 1 -11 -20 9  o 135.594 38.190  24.233    13.031  0.0000    0.0000  24.233    13.031  ?       ?       135.594 38.190  0.000000       38.19020 
1 1 1 -11 -20 10 o 363.190 21.835  162.947   19.058  169.019   28.948  158.302   25.318  364.560 33.257  354.475 29.862  10.08493       44.69592 
1 1 1 -11 -20 11 o 109.883 31.406  15.587    8.7481  21.925    10.587  1.9480    15.531  129.313 33.609  92.992  39.551  36.32106       51.90261 
1 1 1 -11 -20 12 o 414.320 27.360  214.837   27.214  214.837   27.214  0.0000    0.0000  414.320 27.360  ?       ?       0.000000       27.35989 
1 1 1 -11 -20 13 o 427.388 24.295  227.065   24.965  232.146   30.408  216.559   43.725  429.234 29.524  403.014 45.748  26.21970       54.44716 
1 1 1 -11 -20 14 f 252.686 21.840  79.360    13.193  81.099    18.922  77.715    18.404  251.507 31.877  246.215 31.696  5.292572       44.95310 
1 1 1 -11 -20 15 o 173.752 44.988  41.559    19.018  0.0000    0.0000  41.559    19.018  ?       ?       173.752 44.988  0.000000       44.98773 
1 1 1 -11 -20 16 o 215.497 31.271  59.989    15.794  65.557    47.230  59.288    16.759  204.134 74.169  213.134 33.689  -8.999832      81.46112 
1 1 1 -11 -20 17 o 274.414 22.437  94.081    14.735  101.175   21.167  87.411    20.524  280.000 31.880  259.133 33.597  20.86661       46.31539 
1 1 1 -11 -20 18 o 115.688 28.261  17.586    7.8244  17.776    8.6931  16.774    17.957  115.950 30.610  120.502 45.372  -4.552223      54.73214 
1 1 1 -11 -20 19 o 85.957  32.950  7.1753    9.5747  7.1753    9.5747  0.0000    0.0000  85.957  32.950  ?       ?       0.000000       32.94979 
1 1 1 -11 -20 20 o 291.575 22.157  106.742   15.480  99.269    22.467  113.496   21.360  273.636 34.795  295.876 30.331  -22.24078      46.15955 
1 1 1 -11 -20 21 o 80.707  28.835  7.4535    7.1030  3.4733    8.0890  20.860    14.846  72.655  29.505  124.298 41.831  -51.64317      51.18962 
1 1 1 -11 -20 22 o 139.502 47.733  27.884    19.337  0.0000    0.0000  27.884    19.337  ?       ?       139.502 47.733  0.000000       47.73301 
1 1 1 -11 -20 23 o 243.134 20.428  74.543    11.880  71.251    13.674  84.678    23.992  235.557 24.398  243.654 42.321  -8.097626      48.85039 
1 1 1 -11 -20 24 o 299.855 28.105  117.931   20.108  134.633   26.222  94.088    31.330  313.686 35.234  242.113 54.872  71.57242       65.21030 
1 1 1 -11 -20 25 o 177.628 24.265  41.181    10.134  41.181    10.134  0.0000    0.0000  177.628 24.265  ?       ?       0.000000       24.26522 
1 1 1 -11 -20 26 o 76.028  28.906  6.2162    7.3301  -5.8615   9.1434  27.940    12.263  58.577  27.153  138.614 36.242  -80.03674      45.28548 
1 1 1 -11 -20 27 o 133.926 25.241  24.122    7.8620  19.514    8.8768  40.892    16.933  117.513 30.888  161.818 42.723  -44.30428      52.71946 
1 1 1 -11 -20 28 o 250.808 49.073  103.863   28.649  0.0000    0.0000  103.863   28.649  ?       ?       250.808 49.073  0.000000       49.07269 
1 1 1 -11 -20 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -20 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -19 1  o 238.647 18.454  70.123    10.550  75.931    16.895  66.411    13.506  244.963 29.139  230.435 24.661  14.52826       38.17340 
1 1 1 -11 -19 2  o 129.378 26.921  21.505    8.1349  33.817    22.786  19.706    8.7088  159.399 51.753  123.276 29.630  36.12347       59.63506 
1 1 1 -11 -19 3  o 76.795  25.217  7.0249    5.4022  9.1731    6.3242  1.2266    10.390  86.328  27.186  76.976  32.527  9.351425       42.39250 
1 1 1 -11 -19 4  o 223.161 20.688  61.551    11.019  56.350    14.153  69.557    17.559  211.228 28.478  233.822 31.940  -22.59369      42.79198 
1 1 1 -11 -19 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -19 6  o 76.020  25.167  6.8177    5.3772  7.5036    6.7265  5.6034    8.9502  81.372  28.141  81.856  31.730  -0.4840927     42.41101 
1 1 1 -11 -19 7  o 564.405 22.676  391.954   30.836  398.250   42.267  384.790   45.086  564.235 31.149  552.783 33.947  11.45154       46.07270 
1 1 1 -11 -19 8  o 148.893 32.132  28.695    11.211  0.0000    0.0000  28.695    11.211  ?       ?       148.893 32.132  0.000000       32.13214 
1 1 1 -11 -19 9  o 252.060 21.946  78.527    13.222  82.765    17.479  72.858    20.215  256.766 28.686  237.969 36.337  18.79703       46.29593 
1 1 1 -11 -19 10 o 62.445  24.745  2.6820    5.5458  8.4333    6.8022  -8.7193   9.5773  84.615  28.314  58.711  27.409  25.90358       39.40699 
1 1 1 -11 -19 11 o 234.998 20.573  68.165    11.554  68.165    11.554  0.0000    0.0000  234.998 20.573  ?       ?       0.000000       20.57256 
1 1 1 -11 -19 12 o 58.996  23.757  2.0320    5.1952  0.4974    6.0740  6.2142    10.027  58.838  24.867  86.219  33.540  -27.38089      41.75248 
1 1 1 -11 -19 13 o 349.994 25.505  152.292   21.403  138.378   28.359  170.707   32.625  328.665 36.346  364.688 37.593  -36.02289      52.29049 
1 1 1 -11 -19 14 o 270.252 21.927  90.417    14.183  98.318    21.936  84.740    18.593  277.521 33.411  258.647 30.353  18.87421       45.13956 
1 1 1 -11 -19 15 o 139.566 45.082  25.385    17.303  0.0000    0.0000  25.385    17.303  ?       ?       139.566 45.082  0.000000       45.08201 
1 1 1 -11 -19 16 o 312.515 22.486  121.166   16.852  135.323   25.038  109.443   22.785  325.876 32.247  292.498 32.832  33.37784       46.01977 
1 1 1 -11 -19 17 o 256.757 17.753  81.165    10.937  83.733    13.711  76.671    18.135  259.437 22.101  244.502 31.451  14.93549       38.43951 
1 1 1 -11 -19 18 o 166.468 25.008  35.239    9.7402  35.239    9.7402  0.0000    0.0000  166.468 25.008  ?       ?       0.000000       25.00801 
1 1 1 -11 -19 19 o 293.468 24.715  108.319   17.348  102.146   22.381  117.611   27.458  280.158 33.770  297.295 39.212  -17.13693      51.74923 
1 1 1 -11 -19 20 o 352.285 21.741  154.854   18.401  153.909   22.015  157.044   33.519  348.570 26.356  340.689 41.615  7.881042       49.25866 
1 1 1 -11 -19 21 o 137.530 42.173  26.187    15.332  0.0000    0.0000  26.187    15.332  ?       ?       137.530 42.173  0.000000       42.17300 
1 1 1 -11 -19 22 o 305.763 18.659  116.205   13.708  121.714   17.755  108.077   21.568  310.138 23.898  287.269 31.621  22.86908       39.63544 
1 1 1 -11 -19 23 o 141.849 27.149  26.482    8.9589  30.847    11.178  18.642    14.981  151.395 31.605  118.857 41.934  32.53784       52.51030 
1 1 1 -11 -19 24 o 57.571  25.749  -2.2933   7.3389  2.2569    8.4734  -15.9546  14.682  70.728  29.599  67.470  32.214  3.258423       43.74785 
1 1 1 -11 -19 25 o 241.064 23.022  74.478    13.236  74.751    13.464  66.624    72.233  241.275 23.408  174.744 79.229  66.53114       82.61462 
1 1 1 -11 -19 26 o 209.327 30.220  59.188    14.831  58.024    15.040  100.179   89.250  206.592 31.119  178.943 83.581  27.64903       89.18604 
1 1 1 -11 -19 27 o 56.386  23.828  1.0288    5.5762  0.7603    6.0889  2.4247    13.883  57.860  24.692  84.087  36.589  -26.22704      44.14141 
1 1 1 -11 -19 28 o 180.791 38.571  48.725    16.322  0.0000    66.892  51.809    16.830  130.235 63.717  186.525 38.646  -56.29018      74.52088 
1 1 1 -11 -19 29 o 329.612 19.458  139.174   15.415  119.982   19.753  169.068   24.652  297.188 27.856  350.936 29.366  -53.74774      40.47608 
1 1 1 -11 -19 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -19 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -18 1  o 291.872 32.928  107.834   22.798  0.0000    0.0000  107.834   22.798  ?       ?       291.872 32.928  0.000000       32.92828 
1 1 1 -11 -18 2  o 357.258 18.888  156.275   16.233  160.422   20.098  148.491   27.534  360.698 23.203  342.997 33.684  17.70151       40.90231 
1 1 1 -11 -18 3  f 492.655 19.946  297.066   23.675  311.370   32.379  280.633   34.705  501.633 26.833  474.482 30.457  27.15082       40.59153 
1 1 1 -11 -18 4  o 393.700 23.172  190.725   21.927  190.725   21.927  0.0000    0.0000  393.700 23.172  ?       ?       0.000000       23.17205 
1 1 1 -11 -18 5  o 339.906 19.075  141.363   15.590  147.362   18.438  126.318   29.199  346.260 22.173  314.423 39.324  31.83649       45.14415 
1 1 1 -11 -18 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -18 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -18 8  o 151.417 19.374  28.406    6.9202  36.604    9.3095  18.282    10.346  171.394 23.085  119.572 34.147  51.82173       41.21793 
1 1 1 -11 -18 9  o 226.391 21.534  63.220    11.628  78.460    15.214  41.808    18.033  251.455 25.409  178.249 42.504  73.20569       49.52021 
1 1 1 -11 -18 10 o 171.300 17.587  36.102    7.1702  36.429    8.1204  34.942    15.275  171.621 19.971  163.442 39.215  8.179352       44.00743 
1 1 1 -11 -18 11 o 281.729 30.334  99.460    20.307  99.460    20.307  0.0000    0.0000  281.729 30.334  ?       ?       0.000000       30.33430 
1 1 1 -11 -18 12 o 342.353 26.247  145.281   21.528  151.112   28.885  137.993   32.290  345.725 35.092  327.165 41.838  18.56036       54.60643 
1 1 1 -11 -18 13 o 388.800 21.683  185.808   20.272  198.391   25.020  161.760   34.589  400.228 26.035  354.456 41.186  45.77231       48.72485 
1 1 1 -11 -18 14 o 104.208 38.965  10.967    13.195  0.0000    0.0000  10.967    13.195  ?       ?       104.208 38.965  0.000000       38.96547 
1 1 1 -11 -18 15 f 62.044  26.985  -1.0054   7.5439  0.5906    8.5966  -6.3515   15.733  69.443  29.476  82.948  37.351  -13.50456      47.58123 
1 1 1 -11 -18 16 o 265.152 19.794  86.621    12.579  84.672    14.746  91.831    24.105  261.008 23.659  265.879 38.686  -4.870911      45.34715 
1 1 1 -11 -18 17 o 435.393 28.865  237.767   30.170  237.767   30.170  0.0000    0.0000  435.393 28.865  ?       ?       0.000000       28.86543 
1 1 1 -11 -18 18 o 273.800 20.826  92.788    13.663  81.303    19.618  103.605   19.040  251.464 33.120  286.711 27.857  -35.24721      43.27746 
1 1 1 -11 -18 19 o 169.801 20.942  36.069    8.4033  35.672    9.3972  37.654    18.775  167.999 23.838  165.295 45.578  2.704590       51.43483 
1 1 1 -11 -18 20 o 136.544 45.450  24.770    17.531  0.0000    0.0000  24.770    17.531  ?       ?       136.544 45.450  0.000000       45.45024 
1 1 1 -11 -18 21 o 228.741 24.664  66.218    13.405  64.265    16.980  69.448    21.840  221.558 32.728  225.376 41.673  -3.818085      52.98840 
1 1 1 -11 -18 22 o 195.285 19.487  47.667    9.0650  48.007    10.237  46.430    19.514  195.040 22.130  180.732 44.918  14.30820       50.07404 
1 1 1 -11 -18 23 o 97.071  30.354  12.223    7.8978  6.3064    8.9203  33.683    16.989  81.857  31.692  153.621 43.721  -71.76392      53.99903 
1 1 1 -11 -18 24 o 276.430 22.704  96.764    15.019  96.764    15.019  0.0000    0.0000  276.430 22.704  ?       ?       0.000000       22.70428 
1 1 1 -11 -18 25 o 192.030 21.663  46.966    9.8682  74.404    14.840  25.214    13.213  239.633 26.070  133.256 38.755  106.3773       46.70783 
1 1 1 -11 -18 26 o 143.765 20.598  26.503    6.9451  22.973    7.5533  45.812    17.665  132.067 24.595  176.329 42.083  -44.26195      48.74291 
1 1 1 -11 -18 27 o 77.379  35.735  -6.9235   15.618  0.0000    0.0000  -6.9235   15.618  ?       ?       77.379  35.735  0.000000       35.73463 
1 1 1 -11 -18 28 o 215.281 18.947  59.006    9.7470  52.260    10.957  84.581    21.335  200.020 23.116  241.306 37.868  -41.28513      44.36541 
1 1 1 -11 -18 29 o 98.447  27.876  13.445    6.9240  17.401    7.6003  -5.8634   16.791  111.715 28.186  79.721  36.899  31.99382       46.43270 
1 1 1 -11 -18 30 o 128.261 26.459  22.716    7.9210  22.716    7.9210  0.0000    0.0000  128.261 26.459  ?       ?       0.000000       26.45875 
1 1 1 -11 -18 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -17 1  o 485.049 23.378  288.928   27.296  280.592   39.774  296.349   37.529  472.983 35.082  487.640 32.055  -14.65726      47.52103 
1 1 1 -11 -17 2  o 397.456 23.782  194.160   22.716  182.765   32.796  204.668   31.493  381.172 36.068  405.041 32.478  -23.86868      48.53582 
1 1 1 -11 -17 3  o 804.231 59.487  852.912   114.683 852.912   114.683 0.0000    0.0000  804.231 59.487  ?       ?       0.000000       59.48708 
1 1 1 -11 -17 4  o 554.529 29.888  380.167   39.866  400.644   60.684  364.619   52.876  560.984 45.188  537.461 41.061  23.52258       61.05765 
1 1 1 -11 -17 5  o 244.191 19.792  73.101    11.568  69.746    15.268  77.622    17.727  236.864 27.192  249.280 30.061  -12.41539      40.53468 
1 1 1 -11 -17 6  o 321.238 24.288  126.945   18.697  0.0000    0.0000  126.945   18.697  ?       ?       321.238 24.288  0.000000       24.28850 
1 1 1 -11 -17 7  o 767.235 28.844  725.055   53.332  788.309   74.978  660.275   75.877  793.371 39.267  722.823 43.685  70.54810       58.73884 
1 1 1 -11 -17 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -17 9  o 836.064 35.296  869.633   71.083  984.097   102.932 765.278   98.282  877.820 48.761  769.790 53.211  108.0303       72.17372 
1 1 1 -11 -17 10 o 368.819 35.188  170.421   30.952  170.421   30.952  0.0000    0.0000  368.819 35.188  ?       ?       0.000000       35.18768 
1 1 1 -11 -17 11 o 601.543 27.150  445.577   39.328  488.123   61.638  416.363   51.075  621.785 41.295  576.666 36.880  45.11890       55.36610 
1 1 1 -11 -17 12 o 271.464 18.091  90.091    11.789  86.581    14.007  98.619    21.831  265.278 22.070  280.203 32.898  -14.92517      39.61504 
1 1 1 -11 -17 13 o 288.851 24.826  103.112   17.145  0.0000    0.0000  103.112   17.145  ?       ?       288.851 24.826  0.000000       24.82608 
1 1 1 -11 -17 14 o 250.890 18.724  77.166    11.259  80.464    17.758  74.950    14.560  253.411 29.583  245.801 24.877  7.609848       38.65254 
1 1 1 -11 -17 15 o 532.676 27.813  351.660   35.643  373.500   46.696  321.172   55.172  544.481 35.721  497.598 46.463  46.88300       58.60728 
1 1 1 -11 -17 16 o 399.720 43.869  207.363   41.639  207.363   41.639  0.0000    0.0000  399.720 43.869  ?       ?       0.000000       43.86861 
1 1 1 -11 -17 17 o 131.001 27.218  22.021    8.3267  22.001    10.452  22.057    13.776  129.943 33.200  130.641 39.960  -0.6977997     51.95225 
1 1 1 -11 -17 18 o 326.455 18.432  130.802   14.468  115.964   18.841  152.126   22.587  304.871 25.841  348.955 27.021  -44.08389      37.38823 
1 1 1 -11 -17 19 o 320.169 29.102  129.294   22.249  0.0000    0.0000  129.294   22.249  ?       ?       320.169 29.102  0.000000       29.10205 
1 1 1 -11 -17 20 o 418.863 33.371  224.536   33.467  265.090   69.367  212.233   38.208  417.231 71.432  402.383 39.854  14.84851       81.79742 
1 1 1 -11 -17 21 o 72.681  25.579  5.9159    5.5714  6.5993    5.9478  1.0238    15.914  75.987  26.452  91.699  39.538  -15.71188      47.57002 
1 1 1 -11 -17 22 o 163.750 23.464  34.080    9.0112  39.424    10.466  18.762    17.718  175.621 25.423  123.807 45.359  51.81384       51.99734 
1 1 1 -11 -17 23 o 209.134 20.455  54.803    10.196  54.803    10.196  0.0000    0.0000  209.134 20.455  ?       ?       0.000000       20.45513 
1 1 1 -11 -17 24 o 269.360 25.160  92.518    16.172  119.715   21.853  59.585    24.047  303.231 30.254  200.333 49.906  102.8981       58.35986 
1 1 1 -11 -17 25 o 164.315 18.391  33.917    7.1707  35.885    7.8995  24.705    17.092  168.565 19.787  132.329 44.884  36.23625       49.05243 
1 1 1 -11 -17 26 o 249.450 41.298  88.683    24.001  0.0000    0.0000  88.683    24.001  ?       ?       249.450 41.298  0.000000       41.29773 
1 1 1 -11 -17 27 o 111.431 29.867  17.035    8.1976  17.479    8.3037  0.0000    51.441  112.821 29.978  130.960 61.879  -18.13844      68.75821 
1 1 1 -11 -17 28 o 38.374  18.580  -8.1155   5.2950  -7.5212   5.6869  -11.9876  14.515  41.196  19.771  69.178  32.741  -27.98245      38.24751 
1 1 1 -11 -17 29 o 201.497 29.837  55.811    14.077  55.811    14.077  0.0000    0.0000  201.497 29.837  ?       ?       0.000000       29.83740 
1 1 1 -11 -17 30 f 47.153  21.252  -1.8908   5.1067  -1.4581   5.4993  -4.6010   13.763  49.967  22.323  73.471  33.791  -23.50436      40.49854 
1 1 1 -11 -17 31 o 60.556  25.599  1.7011    6.4394  -1.0607   6.9818  17.431    16.662  56.798  25.278  108.424 42.916  -51.62534      49.80710 
1 1 1 -11 -17 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -16 1  o 166.408 16.134  33.930    6.4004  41.461    9.3086  27.177    8.8147  183.184 21.454  146.904 25.795  36.27988       33.55071 
1 1 1 -11 -16 2  o 437.433 38.991  240.129   40.746  240.129   40.746  0.0000    0.0000  437.433 38.991  ?       ?       0.000000       38.99110 
1 1 1 -11 -16 3  o 255.322 20.124  79.825    12.304  82.709    16.247  75.946    18.843  258.632 26.389  246.188 32.495  12.44325       41.86074 
1 1 1 -11 -16 4  o 474.302 24.048  275.388   27.447  288.587   44.727  267.415   34.761  480.275 38.907  465.187 31.131  15.08844       49.82875 
1 1 1 -11 -16 5  o 514.888 32.240  327.786   39.875  0.0000    0.0000  327.786   39.875  ?       ?       514.888 32.240  0.000000       32.23999 
1 1 1 -11 -16 6  o 202.877 18.902  50.455    9.1517  49.016    11.554  52.879    14.993  198.878 24.587  205.145 31.258  -6.266449      39.76916 
1 1 1 -11 -16 7  o 218.070 19.991  58.327    10.408  62.103    13.921  53.541    15.671  223.843 26.258  206.119 32.574  17.72385       41.83937 
1 1 1 -11 -16 8  o 491.869 23.784  295.974   28.159  303.505   46.719  291.677   35.290  492.399 39.635  486.307 30.207  6.092072       49.83368 
1 1 1 -11 -16 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -16 10 o 131.345 16.961  21.289    5.2530  24.815    6.5139  14.731    8.8834  141.511 19.591  108.373 31.850  33.13865       37.39331 
1 1 1 -11 -16 11 o 419.712 29.634  217.603   29.835  219.243   41.984  215.930   42.404  416.457 42.346  412.906 43.175  3.550415       60.47546 
1 1 1 -11 -16 12 o 271.598 32.198  92.247    20.702  0.0000    0.0000  92.247    20.702  ?       ?       271.598 32.198  0.000000       32.19781 
1 1 1 -11 -16 13 o 304.266 16.118  112.733   11.798  110.318   16.101  115.533   17.337  299.763 22.410  306.526 23.610  -6.762787      32.55183 
1 1 1 -11 -16 14 o 244.689 17.533  73.185    10.288  67.602    12.226  86.730    19.045  234.292 21.867  263.409 30.512  -29.11708      37.53845 
1 1 1 -11 -16 15 o 269.383 31.597  91.045    20.159  91.045    20.159  0.0000    0.0000  269.383 31.597  ?       ?       0.000000       31.59734 
1 1 1 -11 -16 16 o 383.176 24.481  181.016   22.528  169.609   31.040  193.713   32.748  366.655 35.510  392.301 34.942  -25.64609      49.81887 
1 1 1 -11 -16 17 o 234.274 16.753  67.181    9.4129  54.763    11.503  92.345    16.375  210.010 23.068  272.742 25.152  -62.73204      34.12835 
1 1 1 -11 -16 18 o 326.403 21.066  131.154   16.512  105.842   26.021  148.217   21.364  286.451 38.609  345.439 25.804  -58.98776      46.43775 
1 1 1 -11 -16 19 o 213.949 29.284  58.062    14.729  114.202   53.166  53.395    15.329  271.460 77.371  204.014 32.189  67.44617       83.80010 
1 1 1 -11 -16 20 o 136.167 19.482  23.188    6.2223  21.832    6.9621  28.573    13.871  131.232 22.802  146.474 38.665  -15.24168      44.88727 
1 1 1 -11 -16 21 o 185.542 21.012  42.963    9.2466  52.291    12.073  29.727    14.381  203.606 25.091  148.637 39.432  54.96944       46.73809 
1 1 1 -11 -16 22 o 331.166 24.062  137.345   19.107  137.345   19.107  0.0000    0.0000  331.166 24.062  ?       ?       0.000000       24.06246 
1 1 1 -11 -16 23 o 130.781 21.314  21.743    6.4980  25.054    9.1472  18.370    9.2326  138.308 28.348  117.562 31.777  20.74599       42.58383 
1 1 1 -11 -16 24 o 479.206 22.785  288.114   26.285  275.827   36.510  301.336   37.874  459.306 33.148  480.481 32.848  -21.17493      46.66656 
1 1 1 -11 -16 25 o 300.454 29.057  117.174   20.815  0.0000    0.0000  117.174   20.815  ?       ?       300.454 29.057  0.000000       29.05743 
1 1 1 -11 -16 26 o 78.833  26.824  7.5892    6.1052  7.1596    7.0108  8.9369    12.419  79.168  28.602  94.527  37.163  -15.35913      46.89492 
1 1 1 -11 -16 27 o 83.296  24.664  9.0836    5.3104  8.3912    5.8449  12.358    12.711  81.032  26.204  101.306 38.167  -20.27431      46.29671 
1 1 1 -11 -16 28 o 120.091 29.438  19.854    8.4677  19.854    8.4677  0.0000    0.0000  120.091 29.438  ?       ?       0.000000       29.43776 
1 1 1 -11 -16 29 o 59.841  23.208  3.3135    4.7899  2.1062    5.0595  13.748    14.874  57.086  23.278  104.121 40.749  -47.03530      46.92882 
1 1 1 -11 -16 30 f 121.152 27.203  20.267    7.7614  14.761    8.7144  41.392    17.070  102.051 31.881  161.258 43.042  -59.20695      53.56326 
1 1 1 -11 -16 31 o 109.262 39.063  18.064    13.038  0.0000    0.0000  18.064    13.038  ?       ?       109.262 39.063  0.000000       39.06316 
1 1 1 -11 -16 32 o 94.123  30.272  12.649    7.8073  13.190    9.3561  11.406    14.168  95.848  33.186  95.601  38.964  0.2466278      51.18115 
1 1 1 -11 -15 1  o 136.138 21.949  23.131    6.9685  23.131    6.9685  0.0000    0.0000  136.138 21.949  ?       ?       0.000000       21.94851 
1 1 1 -11 -15 2  o 90.360  20.501  10.324    4.3693  10.593    4.9558  9.3828    9.2590  91.461  22.581  93.196  32.960  -1.735550      39.95296 
1 1 1 -11 -15 3  o 520.571 32.101  334.331   40.148  342.001   56.336  326.416   57.229  521.099 45.228  508.075 47.196  13.02393       65.36819 
1 1 1 -11 -15 4  o 481.999 29.525  285.752   34.192  0.0000    0.0000  285.752   34.192  ?       ?       481.999 29.525  0.000000       29.52455 
1 1 1 -11 -15 5  o 122.951 33.330  19.217    10.139  28.996    35.693  18.359    10.575  168.928 63.888  120.610 34.549  48.31710       72.63136 
1 1 1 -11 -15 6  o 785.321 41.003  768.066   77.470  827.891   110.078 709.355   109.048 804.055 57.078  740.573 61.547  63.48181       83.94046 
1 1 1 -11 -15 7  o 453.306 22.730  250.887   24.796  280.550   39.863  232.168   31.667  475.862 34.942  434.064 30.411  41.79755       46.32278 
1 1 1 -11 -15 8  o 222.949 27.202  61.642    14.339  61.642    14.339  0.0000    0.0000  222.949 27.202  ?       ?       0.000000       27.20209 
1 1 1 -11 -15 9  o 283.517 18.464  98.027    12.569  116.313   21.121  88.000    15.641  306.847 28.849  267.489 24.491  39.35800       37.84304 
1 1 1 -11 -15 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -15 11 o 363.809 25.145  162.414   21.949  0.0000    0.0000  162.414   21.949  ?       ?       363.809 25.145  0.000000       25.14468 
1 1 1 -11 -15 12 o 644.966 29.077  511.424   45.159  486.400   69.370  529.828   59.490  620.168 46.675  652.379 37.935  -32.21124      60.14671 
1 1 1 -11 -15 13 o 60.055  23.667  2.5000    5.0471  2.5798    5.9524  2.2958    9.5202  64.096  25.559  76.808  31.692  -12.71201      40.71410 
1 1 1 -11 -15 14 o 199.353 16.047  48.547    7.6580  46.018    8.8100  56.363    15.490  193.569 19.101  211.738 31.239  -18.16887      36.61614 
1 1 1 -11 -15 15 o 307.035 21.737  115.599   16.009  117.677   16.726  92.942    55.238  309.617 22.531  256.214 80.299  53.40341       83.39964 
1 1 1 -11 -15 16 f 214.052 17.508  56.100    8.9687  62.032    13.745  51.701    11.836  223.370 25.971  204.012 24.521  19.35727       35.71845 
1 1 1 -11 -15 17 o 271.437 19.122  90.280    12.451  99.248    18.899  83.404    16.550  282.330 28.100  258.946 26.863  23.38379       38.87436 
1 1 1 -11 -15 18 o 185.938 30.035  43.904    13.023  0.0000    0.0000  43.904    13.023  ?       ?       185.938 30.035  0.000000       30.03543 
1 1 1 -11 -15 19 o 351.651 20.293  151.926   17.155  130.259   27.145  166.333   22.135  319.609 35.794  366.308 25.183  -46.69888      43.76508 
1 1 1 -11 -15 20 o 134.374 23.070  22.844    7.2146  16.549    9.0120  34.080    12.040  113.160 31.719  162.245 31.874  -49.08523      44.96741 
1 1 1 -11 -15 21 o 474.489 32.635  285.827   37.157  285.827   37.157  0.0000    0.0000  474.489 32.635  ?       ?       0.000000       32.63517 
1 1 1 -11 -15 22 o 156.721 18.776  30.585    6.9628  45.650    11.213  21.131    8.8828  189.981 25.058  127.135 29.510  62.84579       38.71375 
1 1 1 -11 -15 23 o 410.915 19.822  208.975   19.606  204.023   27.424  214.152   28.040  400.776 28.530  410.698 28.456  -9.921448      40.29486 
1 1 1 -11 -15 24 o 359.744 28.867  165.850   24.861  0.0000    0.0000  165.850   24.861  ?       ?       359.744 28.867  0.000000       28.86701 
1 1 1 -11 -15 25 o 136.248 24.655  24.054    7.8115  17.048    9.1634  42.682    14.942  112.836 32.108  176.987 36.192  -64.15186      48.38204 
1 1 1 -11 -15 26 o 207.652 17.483  53.748    8.6834  49.928    9.7972  67.739    18.750  198.824 20.714  222.962 36.065  -24.13733      41.58990 
1 1 1 -11 -15 27 o 108.233 24.081  15.456    6.1300  22.988    6.7489  -20.0553  14.654  133.517 21.680  63.918  30.939  69.59920       37.77854 
1 1 1 -11 -15 28 o 202.982 19.013  52.127    9.2090  52.673    9.2839  18.730    72.648  204.022 19.069  148.661 71.164  55.36166       73.67471 
1 1 1 -11 -15 29 o 99.254  26.535  13.417    6.4810  9.8894    7.4852  23.980    12.953  87.147  29.701  127.079 38.725  -39.93218      48.80334 
1 1 1 -11 -15 30 o 116.543 23.979  18.259    6.5217  23.289    7.4836  2.3814    13.297  131.769 24.424  81.911  35.722  49.85870       43.27358 
1 1 1 -11 -15 31 o 199.819 44.283  64.424    20.801  186.996   118.802 60.547    21.127  162.924 80.695  190.931 46.314  -28.00613      93.04146 
1 1 1 -11 -15 32 o 64.891  26.017  3.7441    6.2014  5.6707    6.7776  -6.1632   15.369  71.760  27.667  74.634  34.802  -2.874069      44.45907 
1 1 1 -11 -14 1  o 264.963 18.802  85.666    11.949  87.243    16.846  84.069    16.952  265.998 26.588  260.914 27.317  5.084625       38.11980 
1 1 1 -11 -14 2  o 451.501 24.928  249.295   27.066  244.898   41.985  252.422   35.406  443.149 39.663  452.265 32.646  -9.115540      51.37009 
1 1 1 -11 -14 3  o 282.796 29.181  98.845    19.637  0.0000    0.0000  98.845    19.637  ?       ?       282.796 29.181  0.000000       29.18123 
1 1 1 -11 -14 4  o 522.655 31.484  336.079   39.543  0.0000    0.0000  336.079   39.543  ?       ?       522.655 31.484  0.000000       31.48380 
1 1 1 -11 -14 5  o 147.149 18.517  26.686    6.4328  25.409    8.0329  28.970    10.741  142.505 24.214  151.199 30.478  -8.694000      38.92593 
1 1 1 -11 -14 6  f 135.188 18.820  22.603    5.9760  32.768    7.6444  6.6287    9.5832  163.079 19.823  86.983  33.056  76.09614       38.54435 
1 1 1 -11 -14 7  o 613.963 37.901  467.041   55.904  467.041   55.904  0.0000    0.0000  613.963 37.901  ?       ?       0.000000       37.90058 
1 1 1 -11 -14 8  f 143.060 18.376  25.240    6.2003  30.910    8.1435  17.419    9.5638  157.938 21.950  117.378 32.593  40.55950       39.29490 
1 1 1 -11 -14 9  o 245.956 19.547  73.933    11.511  70.070    15.669  78.463    16.967  237.879 27.808  251.766 28.410  -13.88727      39.75439 
1 1 1 -11 -14 10 o 257.082 21.718  80.966    13.353  0.0000    0.0000  80.966    13.353  ?       ?       257.082 21.718  0.000000       21.71754 
1 1 1 -11 -14 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -14 12 o 258.564 16.696  81.435    10.366  83.803    12.454  76.093    18.706  261.832 19.849  246.853 32.152  14.97873       37.78514 
1 1 1 -11 -14 13 o 424.934 26.115  221.534   26.662  223.048   36.774  219.855   38.713  423.244 36.340  419.342 38.674  3.901581       53.06873 
1 1 1 -11 -14 14 o 141.149 26.057  25.116    8.5523  25.116    8.5523  0.0000    0.0000  141.149 26.057  ?       ?       0.000000       26.05684 
1 1 1 -11 -14 15 o 755.777 26.664  700.595   48.575  659.943   69.420  739.593   67.993  726.512 39.730  771.197 36.624  -44.68518      54.03511 
1 1 1 -11 -14 16 o 160.938 14.568  31.669    5.5991  30.460    7.0092  33.800    9.3075  157.123 18.854  164.580 24.142  -7.456955      30.63187 
1 1 1 -11 -14 17 o 190.398 23.896  45.042    10.743  0.0000    0.0000  45.042    10.743  ?       ?       190.398 23.896  0.000000       23.89582 
1 1 1 -11 -14 18 o 634.400 27.900  497.263   42.627  469.597   69.907  513.638   53.783  602.726 48.450  640.656 34.905  -37.92963      59.71358 
1 1 1 -11 -14 19 o 76.594  24.451  7.0844    5.1007  7.0206    5.7938  7.3043    10.755  77.739  26.132  90.870  34.899  -13.13107      43.59880 
1 1 1 -11 -14 20 f 572.686 44.722  426.520   61.343  426.520   61.343  0.0000    0.0000  572.686 44.722  ?       ?       0.000000       44.72248 
1 1 1 -11 -14 21 o 313.217 17.853  120.345   13.444  167.448   19.038  73.495    18.987  368.380 21.500  239.186 33.823  129.1938       40.07853 
1 1 1 -11 -14 22 o 228.161 15.201  63.789    8.3256  60.443    10.714  68.891    13.229  220.768 20.329  234.748 23.665  -13.98000      31.19742 
1 1 1 -11 -14 23 o 409.839 43.711  225.351   42.583  0.0000    0.0000  225.351   42.583  ?       ?       409.839 43.711  0.000000       43.71080 
1 1 1 -11 -14 24 o 312.002 19.827  120.855   14.858  103.777   17.745  160.902   27.173  286.185 25.965  352.549 32.284  -66.36359      41.43018 
1 1 1 -11 -14 25 o 124.809 23.258  20.089    6.7503  23.793    7.8822  9.8963    13.074  135.504 25.016  98.984  38.355  36.51968       45.79201 
1 1 1 -11 -14 26 o 306.394 24.567  119.468   18.020  111.772   24.905  127.924   26.105  287.531 36.714  308.677 35.687  -21.14517      51.20073 
1 1 1 -11 -14 27 o 121.561 21.183  19.043    5.9909  19.043    5.9909  0.0000    0.0000  121.561 21.183  ?       ?       0.000000       21.18313 
1 1 1 -11 -14 28 o 333.853 22.944  142.583   18.380  171.790   29.563  124.180   23.467  353.858 35.066  303.005 32.591  50.85260       47.87286 
1 1 1 -11 -14 29 o 179.986 18.611  41.136    7.9707  44.931    9.2478  30.169    15.719  187.055 20.831  140.454 42.631  46.60121       47.44788 
1 1 1 -11 -14 30 o 121.111 40.877  22.210    14.176  0.0000    0.0000  22.210    14.176  ?       ?       121.111 40.877  0.000000       40.87733 
1 1 1 -11 -14 31 o 112.955 23.730  17.238    6.2650  19.386    7.5512  12.492    11.223  118.275 27.036  96.558  35.969  21.71641       44.99699 
1 1 1 -11 -14 32 o 98.716  30.784  14.026    8.1290  12.280    9.7139  18.106    14.849  93.829  33.697  109.011 41.212  -15.18153      53.23462 
1 1 1 -11 -13 1  o 878.531 36.080  951.466   76.363  945.534   109.217 957.139   106.811 865.834 52.495  872.231 50.945  -6.397705      73.15142 
1 1 1 -11 -13 2  o 279.905 16.022  95.240    10.782  97.695    13.198  90.316    18.695  283.040 19.432  270.342 29.101  12.69830       34.99270 
1 1 1 -11 -13 3  o 973.881 45.115  1181.13   105.786 0.0000    0.0000  1181.13   105.786 ?       ?       973.881 45.115  0.000000       45.11520 
1 1 1 -11 -13 4  o 737.613 35.061  669.823   62.258  637.354   100.748 689.882   79.187  706.630 59.611  744.335 44.266  -37.70538      74.24954 
1 1 1 -11 -13 5  o 768.841 33.842  726.611   62.663  809.947   91.020  651.526   86.397  805.200 47.027  720.307 49.992  84.89301       68.63513 
1 1 1 -11 -13 6  o 878.412 65.275  992.850   137.439 992.850   137.439 0.0000    0.0000  878.412 65.275  ?       ?       0.000000       65.27479 
1 1 1 -11 -13 7  o 683.585 26.635  570.720   43.873  526.974   64.668  608.026   59.720  651.480 41.329  702.542 35.323  -51.06244      54.36741 
1 1 1 -11 -13 8  o 249.644 16.078  75.826    9.6387  84.712    16.097  70.859    12.035  262.411 25.740  240.617 20.925  21.79341       33.17213 
1 1 1 -11 -13 9  o 423.841 40.885  224.193   41.317  0.0000    0.0000  224.193   41.317  ?       ?       423.841 40.885  0.000000       40.88535 
1 1 1 -11 -13 10 o 142.018 18.486  24.881    6.1880  26.958    7.9599  21.708    9.8375  147.092 23.182  130.539 31.565  16.55322       39.16303 
1 1 1 -11 -13 11 o 355.611 16.220  153.605   13.889  126.551   19.544  181.209   19.742  321.166 25.413  385.485 21.296  -64.31866      33.15598 
1 1 1 -11 -13 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -13 13 o 671.930 43.031  564.438   69.438  564.438   69.438  0.0000    0.0000  671.930 43.031  ?       ?       0.000000       43.03091 
1 1 1 -11 -13 14 o 731.821 37.611  664.649   66.228  616.511   87.679  728.602   101.061 695.753 52.588  754.136 55.905  -58.38300      76.75237 
1 1 1 -11 -13 15 f 320.890 22.125  126.046   17.035  96.912    23.553  158.004   24.668  277.778 35.964  357.846 28.797  -80.06821      46.07268 
1 1 1 -11 -13 16 o 281.389 29.661  98.330    19.847  0.0000    0.0000  98.330    19.847  ?       ?       281.389 29.661  0.000000       29.66141 
1 1 1 -11 -13 17 o 218.071 15.888  58.032    8.3072  49.428    9.7142  81.447    16.026  200.418 20.359  256.493 26.250  -56.07483      33.21948 
1 1 1 -11 -13 18 o 383.089 21.733  179.811   20.017  114.166   33.858  215.085   24.819  295.428 49.201  418.225 24.691  -122.7969      55.04903 
1 1 1 -11 -13 19 o 410.047 27.477  208.215   27.044  208.215   27.044  0.0000    0.0000  410.047 27.477  ?       ?       0.000000       27.47708 
1 1 1 -11 -13 20 o 187.639 18.718  43.403    8.3664  43.669    8.4390  28.148    63.906  188.197 18.826  189.312 80.362  -1.115067      82.53821 
1 1 1 -11 -13 21 o 173.704 19.635  37.404    8.0901  66.054    12.363  15.949    10.699  230.685 22.484  112.446 35.353  118.2396       41.89665 
1 1 1 -11 -13 22 o 418.041 22.558  216.192   22.683  202.885   28.628  238.638   37.180  401.356 29.756  431.396 36.027  -30.03967      46.72674 
1 1 1 -11 -13 23 o 205.644 34.115  55.192    16.344  -40.3594  95.816  58.056    16.587  170.722 81.726  211.220 33.656  -40.49763      88.38459 
1 1 1 -11 -13 24 o 253.883 22.709  80.741    13.772  79.042    18.212  83.011    21.048  247.303 31.196  251.048 35.736  -3.744614      47.43691 
1 1 1 -11 -13 25 o 146.665 16.227  26.735    5.6498  24.669    6.5891  32.470    10.979  139.736 20.110  157.021 30.057  -17.28511      36.16380 
1 1 1 -11 -13 26 o 101.579 28.600  13.638    7.3096  13.638    7.3096  0.0000    0.0000  101.579 28.600  ?       ?       0.000000       28.59978 
1 1 1 -11 -13 27 o 58.272  22.802  2.7805    4.6566  4.0752    5.0594  -4.3923   11.909  64.105  24.095  71.154  32.225  -7.049377      40.23706 
1 1 1 -11 -13 28 o 65.776  27.346  2.1579    7.1626  -3.1848   9.0142  11.309    11.797  62.508  28.198  97.824  36.788  -35.31585      46.35226 
1 1 1 -11 -13 29 o 155.678 71.733  45.540    62.429  0.0000    0.0000  45.540    62.429  ?       ?       155.678 71.733  0.000000       71.73300 
1 1 1 -11 -13 30 o 216.795 17.482  59.415    9.0726  62.846    12.052  54.927    13.783  219.433 23.095  200.574 29.331  18.85849       37.33211 
1 1 1 -11 -13 31 o 255.185 23.943  85.922    14.578  85.582    20.443  86.274    20.795  242.536 36.005  242.862 36.602  -0.3259277     51.34239 
1 1 1 -11 -13 32 o 272.335 25.744  100.243   16.725  100.243   16.725  0.0000    0.0000  272.335 25.744  ?       ?       0.000000       25.74423 
1 1 1 -11 -12 1  o 183.910 12.275  41.093    5.4189  41.302    6.4107  40.570    10.142  184.141 14.538  181.122 23.766  3.018158       27.86033 
1 1 1 -11 -12 2  o 259.711 23.545  82.673    14.603  0.0000    0.0000  82.673    14.603  ?       ?       259.711 23.545  0.000000       23.54538 
1 1 1 -11 -12 3  o 227.913 13.778  63.085    7.5459  52.659    12.890  68.521    9.3075  206.284 26.493  237.285 16.347  -31.00148      31.13091 
1 1 1 -11 -12 4  o 528.243 26.168  340.611   33.268  326.702   42.622  362.299   53.221  515.217 34.464  540.550 41.090  -25.33337      53.62986 
1 1 1 -11 -12 5  o 612.348 30.388  459.073   44.784  459.073   44.784  0.0000    0.0000  612.348 30.388  ?       ?       0.000000       30.38797 
1 1 1 -11 -12 6  o 701.001 29.869  601.046   50.434  666.156   71.707  537.305   70.949  734.057 40.621  657.238 44.985  76.81836       60.61094 
1 1 1 -11 -12 7  o 925.153 33.471  1049.60   74.635  961.879   107.251 1131.96   103.928 876.631 50.895  954.726 45.218  -78.09528      68.08067 
1 1 1 -11 -12 8  o 425.808 26.509  221.741   27.116  0.0000    0.0000  221.741   27.116  ?       ?       425.808 26.509  0.000000       26.50864 
1 1 1 -11 -12 9  o 439.028 28.275  236.152   29.809  234.084   82.564  236.462   31.966  414.174 85.409  438.825 30.360  -24.65039      90.64427 
1 1 1 -11 -12 10 o 616.418 25.656  463.738   38.097  370.639   52.364  568.438   55.531  546.591 39.958  679.877 33.939  -133.2865      52.42569 
1 1 1 -11 -12 11 o 234.501 14.943  66.868    8.4160  64.775    10.118  71.565    15.159  230.355 18.346  240.828 26.511  -10.47275      32.23999 
1 1 1 -11 -12 12 o 824.449 50.558  855.726   100.148 855.726   100.148 0.0000    0.0000  824.449 50.558  ?       ?       0.000000       50.55801 
1 1 1 -11 -12 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -12 14 o 394.587 25.725  190.836   24.373  154.712   34.381  227.327   34.556  350.725 41.401  428.613 33.664  -77.88757      53.36078 
1 1 1 -11 -12 15 o 722.269 40.451  650.086   70.254  0.0000    0.0000  650.086   70.254  ?       ?       722.269 40.451  0.000000       40.45099 
1 1 1 -11 -12 16 o 562.983 24.492  387.726   33.209  336.242   44.697  451.168   49.617  520.247 35.805  603.690 34.183  -83.44305      49.50259 
1 1 1 -11 -12 17 f 195.410 15.154  46.589    7.0935  40.827    8.2943  62.281    13.687  182.233 19.138  224.183 25.757  -41.95052      32.08836 
1 1 1 -11 -12 18 o 727.179 49.335  676.772   86.098  559.108   109.702 865.503   138.936 640.460 72.205  796.892 73.027  -156.4318      102.6966 
1 1 1 -11 -12 19 o 277.600 94.037  116.501   75.024  116.501   75.024  0.0000    0.0000  277.600 94.037  ?       ?       0.000000       94.03678 
1 1 1 -11 -12 20 o 205.303 14.295  51.438    7.0413  76.275    9.8782  25.783    10.040  249.814 16.471  141.639 30.277  108.1750       34.46742 
1 1 1 -11 -12 21 o 414.066 22.797  211.370   22.701  181.362   38.061  227.939   28.282  373.619 42.977  428.030 27.514  -54.41092      51.03033 
1 1 1 -11 -12 22 o 139.307 36.039  25.567    12.212  0.0000    0.0000  25.567    12.212  ?       ?       139.307 36.039  0.000000       36.03944 
1 1 1 -11 -12 23 o 189.340 16.312  44.130    7.3837  42.564    8.5853  48.580    14.472  185.155 19.498  193.765 32.055  -8.610336      37.51992 
1 1 1 -11 -12 24 o 189.820 18.705  44.741    8.4608  46.535    12.756  43.331    11.305  190.228 28.666  184.389 26.127  5.838547       38.78608 
1 1 1 -11 -12 25 o 253.421 21.896  80.484    13.265  80.484    13.265  0.0000    0.0000  253.421 21.896  ?       ?       0.000000       21.89555 
1 1 1 -11 -12 26 o 82.201  26.347  8.4791    5.9179  3.4353    6.9517  21.756    11.279  68.887  27.571  126.380 35.506  -57.49311      44.95376 
1 1 1 -11 -12 27 o 218.148 22.489  60.461    11.675  52.690    15.382  71.021    17.931  197.762 33.405  230.304 33.208  -32.54253      47.10249 
1 1 1 -11 -12 28 f 71.724  30.971  0.6777    9.7935  0.0000    0.0000  0.6777    9.7935  ?       ?       71.724  30.971  0.000000       30.97124 
1 1 1 -11 -12 29 o 108.075 29.531  16.035    7.9228  29.076    10.291  -2.9470   12.415  145.647 30.255  73.540  33.142  72.10678       44.87484 
1 1 1 -11 -12 30 o 188.399 19.707  45.458    8.8309  46.059    10.835  44.271    15.242  186.754 24.630  173.819 37.430  12.93475       44.80659 
1 1 1 -11 -12 31 f 170.553 34.050  41.967    13.529  41.967    13.529  0.0000    0.0000  170.553 34.050  ?       ?       0.000000       34.05019 
1 1 1 -11 -12 32 o 115.320 26.692  18.558    7.2841  18.106    8.4910  19.816    14.175  111.864 30.574  112.944 40.687  -1.080132      50.89432 
1 1 1 -11 -12 33 o 171.098 25.594  39.995    10.248  36.289    13.540  44.964    15.679  153.334 37.003  169.063 39.181  -15.72826      53.89243 
1 1 1 -11 -11 1  o 417.979 25.214  213.266   25.325  0.0000    0.0000  213.266   25.325  ?       ?       417.979 25.214  0.000000       25.21366 
1 1 1 -11 -11 2  o 252.200 17.621  77.432    10.661  74.366    15.693  80.061    14.529  245.728 26.892  255.593 23.820  -9.864807      35.92429 
1 1 1 -11 -11 3  o 131.242 10.898  20.964    3.4220  21.558    4.0528  19.490    6.3866  132.899 12.789  124.906 21.981  7.992912       25.43113 
1 1 1 -11 -11 4  o 303.820 29.560  113.579   21.408  113.579   21.408  0.0000    0.0000  303.820 29.560  ?       ?       0.000000       29.56009 
1 1 1 -11 -11 5  f 247.595 17.764  74.648    10.548  63.586    15.310  84.644    14.553  226.699 28.609  262.990 23.157  -36.29108      36.80667 
1 1 1 -11 -11 6  f 438.564 25.367  234.683   26.744  226.883   36.690  243.526   39.066  428.926 35.756  444.220 36.755  -15.29428      51.27807 
1 1 1 -11 -11 7  o 400.075 18.292  194.380   17.621  187.007   25.986  200.656   23.974  390.864 27.718  405.524 24.604  -14.65997      37.06236 
1 1 1 -11 -11 8  o 447.625 23.744  244.194   25.567  0.0000    0.0000  244.194   25.567  ?       ?       447.625 23.744  0.000000       23.74380 
1 1 1 -11 -11 9  o 521.202 19.957  330.026   25.066  291.157   36.413  365.035   34.557  487.219 31.119  546.944 26.248  -59.72467      40.71042 
1 1 1 -11 -11 10 o 692.397 25.818  584.508   43.083  559.849   66.209  602.617   56.738  672.563 40.970  700.652 33.641  -28.08868      53.01194 
1 1 1 -11 -11 11 o 635.403 39.086  499.251   59.668  499.251   59.668  0.0000    0.0000  635.403 39.086  ?       ?       0.000000       39.08563 
1 1 1 -11 -11 12 o 140.270 17.267  24.208    5.7241  22.027    7.3965  27.464    9.0381  132.544 23.998  147.960 26.264  -15.41628      35.57669 
1 1 1 -11 -11 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -11 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -11 15 o 503.566 23.151  309.528   28.070  282.890   47.708  323.632   34.714  475.324 42.006  513.604 28.103  -38.28079      50.53991 
1 1 1 -11 -11 16 o 271.154 14.406  89.336    9.3969  74.058    12.925  106.468   13.686  245.650 22.027  295.368 19.299  -49.71785      29.28530 
1 1 1 -11 -11 17 o 385.717 20.568  181.592   19.084  181.478   24.563  181.766   30.313  384.170 26.649  382.581 33.146  1.588409       42.53024 
1 1 1 -11 -11 18 o 219.815 26.262  59.998    13.662  59.998    13.662  0.0000    0.0000  219.815 26.262  ?       ?       0.000000       26.26206 
1 1 1 -11 -11 19 o 189.171 17.941  43.918    8.0957  60.649    11.351  26.592    11.550  221.908 21.454  143.652 33.861  78.25583       40.08535 
1 1 1 -11 -11 20 o 330.356 16.869  133.137   13.410  128.233   19.239  137.771   18.701  322.198 24.927  334.500 23.304  -12.30157      34.12318 
1 1 1 -11 -11 21 o 263.356 22.144  85.655    13.949  0.0000    0.0000  85.655    13.949  ?       ?       263.356 22.144  0.000000       22.14449 
1 1 1 -11 -11 22 o 235.954 21.539  68.950    12.134  65.736    16.997  72.292    17.329  226.978 31.895  238.619 30.799  -11.64142      44.33819 
1 1 1 -11 -11 23 o 285.336 18.093  100.107   12.400  100.979   15.478  98.544    20.717  285.115 22.673  278.098 31.406  7.017090       38.73468 
1 1 1 -11 -11 24 o 323.004 41.834  139.178   31.857  139.178   31.857  0.0000    0.0000  323.004 41.834  ?       ?       0.000000       41.83378 
1 1 1 -11 -11 25 f 329.965 24.681  137.123   19.519  139.525   28.196  134.912   27.047  325.075 36.561  320.325 35.574  4.750519       51.01160 
1 1 1 -11 -11 26 o 135.623 20.461  23.334    6.4912  23.529    7.9050  22.930    11.374  134.622 25.250  129.801 35.349  4.820694       43.44093 
1 1 1 -11 -11 27 o 250.737 23.909  80.085    14.298  0.0000    0.0000  80.085    14.298  ?       ?       250.737 23.909  0.000000       23.90854 
1 1 1 -11 -11 28 o 322.067 19.212  130.052   14.871  144.838   19.228  108.049   23.457  336.647 23.812  281.434 35.298  55.21317       42.57884 
1 1 1 -11 -11 29 o 90.513  26.027  10.936    5.9906  14.451    7.4084  4.2963    10.182  103.027 28.715  79.128  32.724  23.89935       43.53656 
1 1 1 -11 -11 30 o 217.061 33.352  65.940    16.920  65.940    16.920  0.0000    0.0000  217.061 33.352  ?       ?       0.000000       33.35249 
1 1 1 -11 -11 31 o 114.513 25.633  17.900    6.9097  10.299    8.2752  35.402    12.557  88.504  31.172  156.291 34.228  -67.78764      46.29504 
1 1 1 -11 -11 32 o 284.857 21.641  106.067   14.771  117.478   23.926  99.038    18.777  282.169 35.936  266.562 29.680  15.60638       46.60776 
1 1 1 -11 -11 33 o 294.710 37.087  130.893   25.805  0.0000    0.0000  130.893   25.805  ?       ?       294.710 37.087  0.000000       37.08716 
1 1 1 -11 -10 1  o 746.132 30.146  679.838   54.191  656.837   78.415  700.867   74.977  728.333 44.812  753.818 41.357  -25.48492      60.97968 
1 1 1 -11 -10 2  o 356.974 17.315  154.687   14.878  152.559   24.627  155.910   18.670  352.693 29.184  357.816 21.715  -5.123627      36.37611 
1 1 1 -11 -10 3  o 571.734 42.012  404.203   57.584  404.203   57.584  0.0000    0.0000  571.734 42.012  ?       ?       0.000000       42.01180 
1 1 1 -11 -10 4  o 551.773 25.587  370.914   33.993  385.022   45.894  353.767   50.595  560.225 34.093  535.462 39.414  24.76318       52.11372 
1 1 1 -11 -10 5  o 958.091 35.991  1125.30   83.102  1154.31   110.346 1087.29   126.312 964.935 47.513  931.421 56.437  33.51434       73.77414 
1 1 1 -11 -10 6  o 930.815 28.308  1056.06   63.541  1013.90   90.547  1096.97   89.189  907.025 41.459  944.539 39.197  -37.51416      57.05531 
1 1 1 -11 -10 7  o 514.340 23.845  322.039   29.529  0.0000    0.0000  322.039   29.529  ?       ?       514.340 23.845  0.000000       23.84531 
1 1 1 -11 -10 8  o 441.984 21.707  237.633   23.091  233.318   41.656  239.546   27.744  433.921 40.222  443.020 26.055  -9.099274      47.92331 
1 1 1 -11 -10 9  o 361.424 16.909  158.549   14.713  152.787   25.403  161.457   18.048  352.673 30.124  364.253 20.608  -11.57974      36.49822 
1 1 1 -11 -10 10 o 387.376 30.709  184.309   28.485  184.309   28.485  0.0000    0.0000  387.376 30.709  ?       ?       0.000000       30.70933 
1 1 1 -11 -10 11 o 752.594 29.620  692.341   53.713  628.770   78.473  748.376   73.676  710.904 45.969  778.860 39.309  -67.95593      60.48415 
1 1 1 -11 -10 12 o 728.386 30.912  649.757   54.235  442.928   83.883  798.329   71.095  589.207 59.796  805.218 36.668  -216.0112      70.14376 
1 1 1 -11 -10 13 o 934.684 42.093  1083.37   94.741  0.0000    0.0000  1083.37   94.741  ?       ?       934.684 42.093  0.000000       42.09277 
1 1 1 -11 -10 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -10 15 o 153.528 13.465  28.754    4.9404  26.526    5.7072  35.412    9.8675  147.025 16.355  168.657 24.989  -21.63193      29.86511 
1 1 1 -11 -10 16 o 182.903 14.247  40.768    6.2413  33.246    7.3177  60.844    11.955  164.407 18.772  222.414 22.577  -58.00734      29.36172 
1 1 1 -11 -10 17 o 457.549 36.500  260.549   39.985  260.549   39.985  0.0000    0.0000  457.549 36.500  ?       ?       0.000000       36.49992 
1 1 1 -11 -10 18 o 322.726 21.648  127.492   16.769  159.241   24.012  97.263    23.430  359.302 27.899  278.130 35.716  81.17209       45.32159 
1 1 1 -11 -10 19 o 691.284 31.371  591.093   52.220  511.312   83.876  641.589   66.730  626.529 56.043  715.781 38.760  -89.25189      68.14096 
1 1 1 -11 -10 20 o 456.823 25.546  257.054   28.062  0.0000    0.0000  257.054   28.062  ?       ?       456.823 25.546  0.000000       25.54570 
1 1 1 -11 -10 21 o 538.470 25.288  357.799   32.783  345.484   55.124  364.538   40.777  517.465 44.558  540.373 31.392  -22.90784      54.50570 
1 1 1 -11 -10 22 o 278.923 21.685  96.098    14.488  97.632    20.781  94.649    20.208  277.712 31.554  273.548 31.153  4.164551       44.34165 
1 1 1 -11 -10 23 o 102.005 28.671  13.381    7.3526  13.381    7.3526  0.0000    0.0000  102.005 28.671  ?       ?       0.000000       28.67132 
1 1 1 -11 -10 24 o 75.965  24.774  6.9780    5.2181  7.3101    6.8585  6.5217    8.0407  80.538  28.377  81.099  30.398  -0.5605240     41.58512 
1 1 1 -11 -10 25 o 238.602 21.470  71.171    12.236  64.462    17.225  78.004    17.384  221.824 33.182  246.100 29.869  -24.27597      44.64518 
1 1 1 -11 -10 26 o 451.749 26.904  259.741   29.209  0.0000    0.0000  259.741   29.209  ?       ?       451.749 26.904  0.000000       26.90368 
1 1 1 -11 -10 27 o 514.522 29.723  343.354   36.764  333.949   61.402  348.611   45.902  470.212 55.135  507.966 37.698  -37.75305      66.79121 
1 1 1 -11 -10 28 o 179.295 31.742  43.395    13.237  23.522    92.363  43.811    13.375  163.582 78.806  180.059 31.938  -16.47684      85.03167 
1 1 1 -11 -10 29 o 226.059 16.147  63.755    8.7542  69.929    11.435  55.014    13.607  234.598 20.393  203.115 28.533  31.48203       35.07157 
1 1 1 -11 -10 30 o 231.817 30.358  73.339    16.582  72.014    17.552  84.334    50.576  227.491 32.915  182.285 73.867  45.20557       80.86853 
1 1 1 -11 -10 31 o 463.583 22.353  278.644   24.943  280.690   37.458  277.013   33.434  443.280 35.293  448.109 31.098  -4.829468      47.03901 
1 1 1 -11 -10 32 o 62.856  29.269  -6.1720   10.811  0.0000    0.0000  -6.1720   10.811  ?       ?       62.856  29.269  0.000000       29.26913 
1 1 1 -11 -10 33 o 174.479 20.968  40.002    8.6556  45.398    12.663  35.270    11.859  178.559 30.466  155.144 32.694  23.41516       44.68853 
1 1 1 -11 -9  1  o 654.832 27.328  522.703   43.108  525.896   53.008  516.468   74.074  655.203 33.624  644.453 47.953  10.74963       58.56673 
1 1 1 -11 -9  2  o 353.643 19.217  152.020   16.346  159.346   26.724  147.641   20.661  360.133 31.040  347.693 24.776  12.44009       39.71540 
1 1 1 -11 -9  3  o 560.615 33.630  385.464   45.307  385.464   45.307  0.0000    0.0000  560.615 33.630  ?       ?       0.000000       33.62978 
1 1 1 -11 -9  4  o 456.899 24.005  254.298   26.386  246.905   38.867  260.619   35.936  447.586 36.280  460.840 32.508  -13.25357      48.71325 
1 1 1 -11 -9  5  o 65.721  14.469  5.4307    2.2335  3.7243    2.5801  10.533    4.4613  55.677  17.340  91.395  20.701  -35.71743      27.00375 
1 1 1 -11 -9  6  o 536.169 26.761  350.641   34.531  0.0000    0.0000  350.641   34.531  ?       ?       536.169 26.761  0.000000       26.76088 
1 1 1 -11 -9  7  o 181.739 15.620  40.271    6.7869  38.134    9.5529  42.449    9.6440  175.743 23.072  185.761 21.926  -10.01781      31.82897 
1 1 1 -11 -9  8  o 503.664 27.392  309.654   33.182  309.598   48.350  309.704   45.621  500.397 40.365  501.159 37.989  -0.7613831     55.42987 
1 1 1 -11 -9  9  o 562.386 33.581  387.900   45.386  387.900   45.386  0.0000    0.0000  562.386 33.581  ?       ?       0.000000       33.58083 
1 1 1 -11 -9  10 o 1186.68 41.229  1734.89   117.939 1612.59   167.525 1855.08   166.066 1130.04 61.639  1216.31 56.709  -86.27295      83.75686 
1 1 1 -11 -9  11 o 504.010 19.389  308.460   23.549  269.255   33.881  345.098   32.754  468.836 30.093  532.017 25.576  -63.18060      39.49270 
1 1 1 -11 -9  12 o 506.263 22.277  311.915   27.161  284.904   39.332  336.538   37.553  481.152 34.080  524.264 29.792  -43.11108      45.26614 
1 1 1 -11 -9  13 o 818.149 45.406  832.818   89.334  0.0000    0.0000  832.818   89.334  ?       ?       818.149 45.406  0.000000       45.40593 
1 1 1 -11 -9  14 o 416.970 19.884  211.556   19.958  203.833   26.426  221.809   30.451  407.900 26.986  424.896 29.875  -16.99606      40.25920 
1 1 1 -11 -9  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -9  16 o 355.539 34.457  156.988   29.206  156.988   29.206  0.0000    0.0000  355.539 34.457  ?       ?       0.000000       34.45667 
1 1 1 -11 -9  17 o 567.707 27.730  395.353   37.891  450.402   55.834  348.354   51.590  601.621 38.645  527.877 40.798  73.74408       56.19516 
1 1 1 -11 -9  18 o 301.213 17.065  110.501   12.359  104.141   21.678  113.564   15.043  289.268 31.552  304.769 20.566  -15.50116      37.66244 
1 1 1 -11 -9  19 o 752.854 41.208  711.813   74.613  0.0000    0.0000  711.813   74.613  ?       ?       752.854 41.208  0.000000       41.20798 
1 1 1 -11 -9  20 o 240.194 15.222  70.330    8.7817  63.768    10.712  83.782    15.336  227.896 19.661  260.318 24.698  -32.42151      31.56798 
1 1 1 -11 -9  21 o 283.870 16.982  98.462    11.585  88.956    19.903  103.332   14.247  265.771 31.639  290.050 20.477  -24.27823      37.68761 
1 1 1 -11 -9  22 o 540.420 38.812  373.236   50.301  349.071   65.248  408.635   78.972  509.875 53.817  544.281 61.156  -34.40619      81.46402 
1 1 1 -11 -9  23 o 128.699 21.579  20.905    6.4676  21.904    6.6719  5.3334    26.335  131.772 21.729  120.613 51.407  11.15903       55.81113 
1 1 1 -11 -9  24 o 216.747 15.689  57.693    8.1543  49.419    10.109  73.102    13.796  199.020 21.374  241.572 23.971  -42.55162      32.11630 
1 1 1 -11 -9  25 o 204.739 20.371  52.323    9.9355  63.209    14.411  42.461    13.717  222.448 27.413  179.526 32.858  42.92279       42.79169 
1 1 1 -11 -9  26 o 419.044 24.783  221.729   24.960  119.062   79.457  232.970   26.291  230.526 92.882  429.018 25.499  -198.4918      96.31900 
1 1 1 -11 -9  27 o 152.719 19.331  29.411    6.9678  27.060    9.1217  32.704    10.797  143.464 27.334  157.089 29.553  -13.62439      40.25562 
1 1 1 -11 -9  28 o 207.543 18.152  53.966    9.0038  45.092    14.014  60.204    11.750  182.111 33.093  217.113 22.754  -35.00113      40.16110 
1 1 1 -11 -9  29 o 224.960 21.413  64.643    11.490  64.643    11.490  0.0000    0.0000  224.960 21.413  ?       ?       0.000000       21.41333 
1 1 1 -11 -9  30 o 296.063 18.950  111.076   13.473  112.207   23.410  110.517   16.476  282.190 35.120  291.561 23.608  -9.370422      42.31723 
1 1 1 -11 -9  31 o 153.980 23.562  31.427    8.4811  32.361    11.241  30.194    12.921  151.064 31.829  141.966 37.244  9.098053       48.99180 
1 1 1 -11 -9  32 o 331.423 24.181  145.946   19.215  0.0000    0.0000  145.946   19.215  ?       ?       331.423 24.181  0.000000       24.18124 
1 1 1 -11 -8  1  o 172.076 10.590  35.924    4.3782  42.482    9.2712  34.042    4.9668  185.961 21.019  167.328 12.383  18.63226       24.39507 
1 1 1 -11 -8  2  o 291.653 26.973  104.419   18.777  104.419   18.777  0.0000    0.0000  291.653 26.973  ?       ?       0.000000       26.97303 
1 1 1 -11 -8  3  o 499.192 20.231  302.767   24.331  298.148   35.127  307.028   33.733  493.537 29.617  501.225 27.988  -7.687408      40.74935 
1 1 1 -11 -8  4  o 176.071 10.935  37.619    4.6253  31.821    8.6828  39.917    5.4653  160.235 23.112  181.240 12.568  -21.00569      26.30866 
1 1 1 -11 -8  5  o 629.978 29.609  485.132   44.907  0.0000    0.0000  485.132   44.907  ?       ?       629.978 29.609  0.000000       29.60920 
1 1 1 -11 -8  6  o 314.715 13.621  120.044   10.325  102.770   18.651  127.678   12.398  289.314 27.014  324.357 15.881  -35.04276      31.33644 
1 1 1 -11 -8  7  o 487.802 22.228  289.460   26.109  286.458   35.458  293.016   38.588  483.618 30.524  488.579 32.906  -4.961029      44.88382 
1 1 1 -11 -8  8  o 926.044 41.410  1057.23   92.345  1057.23   92.345  0.0000    0.0000  926.044 41.410  ?       ?       0.000000       41.40964 
1 1 1 -11 -8  9  o 838.023 36.351  861.806   73.370  876.335   94.951  840.275   115.586 840.512 46.979  816.684 59.022  23.82788       75.43614 
1 1 1 -11 -8  10 o 188.764 12.316  43.267    5.5820  39.858    9.9724  44.822    6.7361  179.655 23.559  191.913 14.649  -12.25748      27.74245 
1 1 1 -11 -8  11 o 459.823 21.862  257.194   24.200  178.482   38.565  308.322   31.081  378.276 42.990  502.856 25.687  -124.5800      50.07924 
1 1 1 -11 -8  12 o 243.228 24.165  72.606    14.003  0.0000    0.0000  72.606    14.003  ?       ?       243.228 24.165  0.000000       24.16505 
1 1 1 -11 -8  13 o 214.171 13.509  55.719    6.9493  51.469    12.201  57.759    8.4547  204.132 25.299  217.781 16.196  -13.64972      30.03909 
1 1 1 -11 -8  14 o 158.156 13.244  30.478    5.0105  31.618    8.4994  29.871    6.2030  159.715 22.680  156.122 16.717  3.592697       28.17491 
1 1 1 -11 -8  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -8  16 o 408.033 18.466  202.498   18.143  278.876   33.288  170.221   21.640  476.529 29.073  372.988 24.162  103.5415       37.80263 
1 1 1 -11 -8  17 o 306.743 15.448  114.341   11.403  113.919   15.019  114.915   17.522  305.405 20.488  306.105 23.899  -0.6999512     31.47919 
1 1 1 -11 -8  18 o 120.274 25.908  18.351    7.3006  0.0000    0.0000  18.351    7.3006  ?       ?       120.274 25.908  0.000000       25.90820 
1 1 1 -11 -8  19 o 94.336  15.068  11.060    3.3164  8.2071    4.2693  15.401    5.2661  80.657  21.525  110.742 20.450  -30.08537      29.69039 
1 1 1 -11 -8  20 o 458.593 24.617  258.383   27.154  239.884   45.695  268.482   33.763  433.455 44.288  465.462 30.208  -32.00729      53.60905 
1 1 1 -11 -8  21 o 687.391 29.153  585.609   48.270  558.371   74.610  605.217   63.303  657.417 47.325  692.590 38.004  -35.17273      60.69605 
1 1 1 -11 -8  22 o 399.680 29.301  199.623   28.076  199.623   28.076  0.0000    0.0000  399.680 29.301  ?       ?       0.000000       29.30066 
1 1 1 -11 -8  23 o 243.465 14.025  72.369    8.2088  75.249    11.717  69.593    11.503  246.915 19.823  237.273 20.276  9.642090       28.35573 
1 1 1 -11 -8  24 o 194.627 18.904  46.941    8.7710  35.272    12.974  56.763    11.903  163.703 33.943  212.772 23.567  -49.06876      41.32189 
1 1 1 -11 -8  25 o 346.272 23.168  149.933   19.257  0.0000    0.0000  149.933   19.257  ?       ?       346.272 23.168  0.000000       23.16785 
1 1 1 -11 -8  26 o 207.284 15.872  53.064    7.8826  58.377    10.207  45.213    12.408  216.167 19.777  186.606 28.439  29.56104       34.63975 
1 1 1 -11 -8  27 o 249.701 16.684  77.256    10.000  73.327    16.897  79.374    12.406  236.460 30.294  251.434 20.618  -14.97412      36.64487 
1 1 1 -11 -8  28 o 282.215 35.639  108.586   23.742  108.586   23.742  0.0000    0.0000  282.215 35.639  ?       ?       0.000000       35.63909 
1 1 1 -11 -8  29 f 430.105 19.561  233.111   20.259  233.920   30.371  232.462   27.192  418.896 30.235  421.794 26.843  -2.898132      40.43098 
1 1 1 -11 -8  30 o 145.154 21.895  27.479    7.4342  34.320    9.8926  18.604    11.268  159.951 26.548  113.697 36.348  46.25319       45.01073 
1 1 1 -11 -8  31 o 201.781 23.967  53.757    11.448  0.0000    0.0000  53.757    11.448  ?       ?       201.781 23.967  0.000000       23.96747 
1 1 1 -11 -8  32 o 282.797 16.994  101.451   11.549  109.112   15.189  90.952    17.782  288.737 21.954  255.980 29.301  32.75655       36.61317 
1 1 1 -11 -7  1  o 603.188 45.307  453.033   65.496  453.033   65.496  0.0000    0.0000  603.188 45.307  ?       ?       0.000000       45.30746 
1 1 1 -11 -7  2  o 297.401 15.418  107.385   11.032  100.465   14.188  117.965   17.544  286.964 20.617  310.605 23.572  -23.64087      31.31648 
1 1 1 -11 -7  3  o 450.839 24.036  247.925   26.067  221.801   38.091  270.934   35.748  423.095 37.685  469.597 31.718  -46.50211      49.25648 
1 1 1 -11 -7  4  o 361.309 18.247  158.678   15.865  0.0000    0.0000  158.678   15.865  ?       ?       361.309 18.247  0.000000       18.24711 
1 1 1 -11 -7  5  o 83.125  11.784  8.5219    2.2987  9.9347    2.8148  5.6934    3.9827  89.633  13.420  68.832  21.560  20.80078       25.39529 
1 1 1 -11 -7  6  o 420.141 20.345  214.696   20.575  225.678   34.615  208.697   25.586  428.012 33.772  413.270 25.772  14.74203       42.48220 
1 1 1 -11 -7  7  o 326.182 17.902  129.322   14.043  131.637   22.690  127.884   17.879  327.291 29.016  323.628 23.033  3.663330       37.04689 
1 1 1 -11 -7  8  o 383.084 20.088  178.477   18.514  178.477   18.514  0.0000    0.0000  383.084 20.088  ?       ?       0.000000       20.08830 
1 1 1 -11 -7  9  o 94.120  15.805  11.014    3.4642  7.8017    4.8542  14.349    4.9453  79.600  23.583  107.097 19.858  -27.49657      30.83016 
1 1 1 -11 -7  10 o 69.857  16.191  6.1452    2.6772  8.6411    4.0288  4.1716    3.5826  82.784  20.313  60.841  20.550  21.94286       28.89476 
1 1 1 -11 -7  11 o 946.891 67.561  1142.13   153.430 0.0000    0.0000  1142.13   153.430 ?       ?       946.891 67.561  0.000000       67.56060 
1 1 1 -11 -7  12 o 404.361 18.479  198.562   17.992  188.578   25.446  208.544   25.443  392.689 27.005  413.302 25.625  -20.61258      37.22801 
1 1 1 -11 -7  13 o 482.711 18.359  282.848   21.356  272.357   31.576  291.693   28.993  471.943 27.837  489.131 24.631  -17.18817      37.16963 
1 1 1 -11 -7  14 o 267.612 19.198  87.317    12.321  87.317    12.321  0.0000    0.0000  267.612 19.198  ?       ?       0.000000       19.19768 
1 1 1 -11 -7  15 o 808.324 22.973  795.477   44.785  780.898   55.461  822.799   75.925  798.938 28.801  815.811 38.659  -16.87335      48.20824 
1 1 1 -11 -7  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -7  17 o 444.541 23.203  241.394   24.816  0.0000    0.0000  241.394   24.816  ?       ?       444.541 23.203  0.000000       23.20300 
1 1 1 -11 -7  18 o 658.461 43.083  543.772   68.112  484.846   136.326 563.375   78.630  575.756 101.798 666.513 49.212  -90.75726      113.0694 
1 1 1 -11 -7  19 o 219.705 14.404  58.771    7.5981  62.711    13.419  56.912    9.2183  225.092 25.120  215.684 17.863  9.407715       30.82417 
1 1 1 -11 -7  20 o 187.396 16.878  43.022    7.5540  37.734    10.882  47.940    10.494  173.360 26.870  196.848 22.485  -23.48732      35.03665 
1 1 1 -11 -7  21 o 281.394 20.830  97.294    14.051  97.294    14.051  0.0000    0.0000  281.394 20.830  ?       ?       0.000000       20.83033 
1 1 1 -11 -7  22 o 348.197 16.602  148.086   13.916  130.866   19.083  167.641   20.337  325.007 24.502  368.608 22.967  -43.60114      33.58263 
1 1 1 -11 -7  23 o 522.202 20.513  335.375   25.811  318.154   38.718  349.151   34.629  501.920 32.121  529.166 27.197  -27.24600      42.08854 
1 1 1 -11 -7  24 o 589.370 46.165  465.042   65.163  0.0000    0.0000  465.042   65.163  ?       ?       589.370 46.165  0.000000       46.16489 
1 1 1 -11 -7  25 o 253.681 16.857  79.320    10.266  83.788    18.054  77.185    12.480  255.355 29.847  248.833 20.968  6.521774       36.47623 
1 1 1 -11 -7  26 o 299.945 17.258  111.190   12.445  120.138   16.987  100.826   18.283  309.123 22.925  280.700 27.324  28.42297       35.66735 
1 1 1 -11 -7  27 o 74.701  28.343  5.5261    7.0385  5.5261    7.0385  0.0000    0.0000  74.701  28.343  ?       ?       0.000000       28.34325 
1 1 1 -11 -7  28 o 338.140 22.964  145.418   18.636  144.060   28.087  146.487   24.908  324.480 36.485  332.201 31.431  -7.720947      48.15667 
1 1 1 -11 -7  29 o 120.991 19.093  18.771    5.3923  19.676    6.5088  16.792    9.6281  122.499 22.849  109.998 33.360  12.50111       40.43425 
1 1 1 -11 -7  30 f 61.803  27.649  -1.9222   8.4668  0.0000    0.0000  -1.9222   8.4668  ?       ?       61.803  27.649  0.000000       27.64859 
1 1 1 -11 -7  31 o 274.908 21.095  97.571    13.894  103.514   20.719  92.714    18.729  272.072 32.164  259.103 30.526  12.96814       44.34400 
1 1 1 -11 -7  32 o 212.827 14.716  56.869    7.5147  55.630    10.381  58.233    10.893  206.365 21.134  210.734 21.721  -4.369553      30.30581 
1 1 1 -11 -6  1  f 323.245 13.889  126.713   10.814  120.480   20.988  128.966   12.618  312.927 28.079  325.857 16.089  -12.92993      32.36185 
1 1 1 -11 -6  2  o 250.170 12.748  75.925    7.6738  77.515    12.375  74.931    9.7815  251.799 20.535  248.115 16.422  3.684158       26.29375 
1 1 1 -11 -6  3  o 332.593 20.864  134.916   16.669  0.0000    0.0000  134.916   16.669  ?       ?       332.593 20.864  0.000000       20.86400 
1 1 1 -11 -6  4  o 145.594 8.7641  25.710    3.0663  21.742    4.4989  29.152    4.1904  133.261 14.202  154.847 11.287  -21.58656      18.14084 
1 1 1 -11 -6  5  f 316.013 16.553  121.352   12.585  130.794   17.565  111.395   18.039  327.242 22.368  301.412 25.015  25.82947       33.55724 
1 1 1 -11 -6  6  o 382.758 14.326  177.597   13.215  186.119   19.618  170.518   17.879  390.940 20.861  374.307 19.856  16.63345       28.80025 
1 1 1 -11 -6  7  o 703.725 41.247  613.118   69.770  613.118   69.770  0.0000    0.0000  703.725 41.247  ?       ?       0.000000       41.24724 
1 1 1 -11 -6  8  o 252.004 11.002  76.921    6.6775  78.132    10.453  76.085    8.6794  253.372 17.190  250.323 14.423  3.048553       22.43896 
1 1 1 -11 -6  9  o 904.089 45.562  1013.14   99.127  743.182   140.408 1281.40   139.965 754.802 78.182  1009.27 57.682  -254.4691      97.15796 
1 1 1 -11 -6  10 o 207.349 15.200  52.311    7.5562  0.0000    0.0000  52.311    7.5562  ?       ?       207.349 15.200  0.000000       15.20013 
1 1 1 -11 -6  11 o 427.190 17.251  221.372   17.755  212.585   24.179  231.654   26.157  417.634 24.083  435.871 24.962  -18.23627      34.68554 
1 1 1 -11 -6  12 o 1003.31 34.891  1233.33   84.386  1165.19   111.986 1322.86   128.362 968.787 48.030  1030.11 51.780  -61.32629      70.62630 
1 1 1 -11 -6  13 o 170.678 15.243  35.542    6.2149  35.542    6.2149  0.0000    0.0000  170.678 15.243  ?       ?       0.000000       15.24297 
1 1 1 -11 -6  14 o 313.788 18.460  119.795   13.922  116.752   19.323  123.079   20.077  308.533 26.189  316.783 26.495  -8.250214      37.25334 
1 1 1 -11 -6  15 o 322.093 16.472  126.046   12.766  186.870   21.951  94.959    15.693  391.240 23.346  278.389 23.570  112.8508       33.17528 
1 1 1 -11 -6  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -6  17 o 183.935 19.642  41.564    8.5875  0.0000    0.0000  41.564    8.5875  ?       ?       183.935 19.642  0.000000       19.64222 
1 1 1 -11 -6  18 o 137.741 11.604  23.121    3.8229  23.130    5.3604  23.112    5.4535  137.099 16.528  136.995 16.843  0.1041565      23.59795 
1 1 1 -11 -6  19 o 108.978 14.434  14.646    3.7043  17.682    4.7480  9.9250    5.9215  119.507 16.930  89.163  25.948  30.34338       30.98282 
1 1 1 -11 -6  20 o 177.298 16.553  38.522    7.0036  38.522    7.0036  0.0000    0.0000  177.298 16.553  ?       ?       0.000000       16.55350 
1 1 1 -11 -6  21 o 460.801 19.830  259.700   22.009  265.835   31.163  253.594   31.089  463.258 27.994  452.167 28.626  11.09119       40.03873 
1 1 1 -11 -6  22 o 85.596  19.614  9.3140    3.9661  6.1475    5.5194  12.694    5.7028  73.849  25.493  99.604  24.001  -25.75532      35.01311 
1 1 1 -11 -6  23 o 126.207 20.549  20.039    6.0459  0.0000    0.0000  20.039    6.0459  ?       ?       126.207 20.549  0.000000       20.54893 
1 1 1 -11 -6  24 o 227.362 18.646  63.876    10.145  56.482    15.374  69.578    13.502  209.300 31.393  235.608 24.074  -26.30835      39.56153 
1 1 1 -11 -6  25 o 352.104 15.453  152.077   13.104  155.113   20.214  149.875   17.210  351.740 23.947  347.400 20.612  4.339539       31.59647 
1 1 1 -11 -6  26 o 168.530 20.036  35.696    7.9927  35.696    7.9927  0.0000    0.0000  168.530 20.036  ?       ?       0.000000       20.03592 
1 1 1 -11 -6  27 o 114.982 22.915  17.162    6.1376  13.183    8.3782  21.771    9.0168  100.195 31.253  127.451 29.834  -27.25615      43.20710 
1 1 1 -11 -6  28 o 195.974 14.273  47.495    6.7066  57.035    9.3916  37.568    9.5803  213.227 18.425  170.438 23.942  42.78865       30.21057 
1 1 1 -11 -6  29 o 159.360 28.756  34.255    10.657  0.0000    0.0000  34.255    10.657  ?       ?       159.360 28.756  0.000000       28.75633 
1 1 1 -11 -6  30 o 158.952 17.561  32.060    6.6268  31.480    10.384  32.459    8.6075  151.221 29.502  157.115 23.406  -5.894226      37.65895 
1 1 1 -11 -6  31 o 195.076 20.025  49.061    9.2974  49.851    13.415  48.332    12.897  189.310 30.380  187.008 29.546  2.301727       42.37850 
1 1 1 -11 -6  32 o 162.834 21.358  34.858    8.1939  34.858    8.1939  0.0000    0.0000  162.834 21.358  ?       ?       0.000000       21.35759 
1 1 1 -11 -5  1  o 492.336 22.100  295.511   26.201  284.883   33.882  311.319   41.323  481.590 29.280  501.938 34.307  -20.34772      45.10329 
1 1 1 -11 -5  2  o 237.365 15.153  68.546    8.6379  0.0000    0.0000  68.546    8.6379  ?       ?       237.365 15.153  0.000000       15.15252 
1 1 1 -11 -5  3  o 315.366 17.678  121.050   13.406  120.872   19.622  121.205   18.359  313.613 26.154  314.412 24.376  -0.7987671     35.75228 
1 1 1 -11 -5  4  o 518.922 19.127  327.424   23.922  306.587   37.483  341.743   31.073  499.079 31.266  528.974 24.397  -29.89529      39.65831 
1 1 1 -11 -5  5  o 819.679 34.569  827.654   68.254  783.582   109.666 855.521   87.202  783.106 58.427  828.425 43.756  -45.31860      72.99525 
1 1 1 -11 -5  6  o 646.942 29.652  512.871   46.189  512.871   46.189  0.0000    0.0000  646.942 29.652  ?       ?       0.000000       29.65176 
1 1 1 -11 -5  7  o 360.276 14.334  157.378   12.443  156.009   20.823  158.139   15.518  357.228 24.289  360.706 17.876  -3.477539      30.15769 
1 1 1 -11 -5  8  o 226.029 12.055  61.961    6.5544  53.769    8.7097  72.659    9.9530  209.938 17.339  244.301 16.981  -34.36336      24.26891 
1 1 1 -11 -5  9  o 1285.12 62.201  2091.17   192.410 0.0000    0.0000  2091.17   192.410 ?       ?       1285.12 62.201  0.000000       62.20095 
1 1 1 -11 -5  10 o 238.222 15.546  68.982    8.8921  69.247    13.531  68.780    11.797  237.563 23.917  237.223 20.810  0.3408203      31.70298 
1 1 1 -11 -5  11 o 201.844 11.644  49.416    5.6499  50.134    7.7193  48.588    8.2917  202.895 15.885  199.544 17.385  3.350937       23.54966 
1 1 1 -11 -5  12 o 387.572 17.062  182.262   15.925  179.322   20.706  186.520   24.918  383.703 22.451  390.666 26.578  -6.962952      34.79109 
1 1 1 -11 -5  13 o 714.205 50.553  637.228   86.603  637.228   86.603  0.0000    0.0000  714.205 50.553  ?       ?       0.000000       50.55298 
1 1 1 -11 -5  14 o 535.201 21.027  348.266   27.116  349.476   32.315  345.388   49.847  535.324 25.074  528.274 39.367  7.049255       46.67376 
1 1 1 -11 -5  15 o 526.172 21.530  336.957   27.292  350.459   41.690  326.832   36.103  533.875 32.499  516.451 29.073  17.42297       43.60541 
1 1 1 -11 -5  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -5  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -5  18 o 399.606 21.406  194.944   20.576  188.717   29.585  200.778   28.635  390.563 31.648  403.526 29.599  -12.96292      43.33229 
1 1 1 -11 -5  19 o 192.545 25.177  46.082    11.423  46.082    11.423  0.0000    0.0000  192.545 25.177  ?       ?       0.000000       25.17690 
1 1 1 -11 -5  20 o 523.487 22.843  335.614   28.800  338.902   45.329  333.389   37.295  520.424 36.306  519.110 29.885  1.314270       47.02350 
1 1 1 -11 -5  21 o 288.441 18.796  101.887   13.018  102.870   19.854  101.145   17.241  287.038 29.050  285.754 25.251  1.283081       38.49063 
1 1 1 -11 -5  22 o 265.556 24.180  87.559    15.332  0.0000    0.0000  87.559    15.332  ?       ?       265.556 24.180  0.000000       24.18014 
1 1 1 -11 -5  23 o 297.158 13.684  107.652   9.7910  116.103   15.661  102.229   12.545  306.531 21.295  288.491 18.103  18.03964       27.94992 
1 1 1 -11 -5  24 o 250.629 14.428  76.867    8.6932  84.239    11.967  68.631    12.649  261.109 19.116  234.426 22.631  26.68283       29.62461 
1 1 1 -11 -5  25 o 96.896  25.145  12.202    5.9325  11.627    7.9194  12.938    8.9554  95.756  30.456  100.840 32.420  -5.083519      44.48149 
1 1 1 -11 -5  26 o 270.316 27.140  93.585    17.472  98.558    21.343  83.483    30.422  273.881 32.939  235.870 54.517  38.01164       63.69528 
1 1 1 -11 -5  27 o 159.024 18.725  31.804    7.0512  35.655    10.389  28.514    9.6013  165.198 26.979  146.910 28.094  18.28755       38.95078 
1 1 1 -11 -5  28 o 150.912 23.537  29.539    8.2957  0.0000    0.0000  29.539    8.2957  ?       ?       150.912 23.537  0.000000       23.53683 
1 1 1 -11 -5  29 o 55.312  22.088  2.2555    4.4515  4.2397    6.9125  0.8496    5.8186  69.799  27.637  57.177  24.259  12.62155       36.77404 
1 1 1 -11 -5  30 o 253.034 19.963  81.777    12.097  88.410    19.037  77.285    15.666  252.984 31.875  240.204 27.511  12.77997       42.10495 
1 1 1 -11 -5  31 o 68.383  24.228  5.6467    5.0051  7.1395    6.0210  2.3082    9.0042  75.528  26.590  70.541  30.063  4.986237       40.13493 
1 1 1 -11 -5  32 o 323.466 19.183  134.375   14.914  137.828   19.544  129.561   23.075  320.431 25.473  301.937 32.150  18.49399       41.01795 
1 1 1 -11 -4  1  o 620.116 34.888  475.801   52.020  0.0000    0.0000  475.801   52.020  ?       ?       620.116 34.888  0.000000       34.88786 
1 1 1 -11 -4  2  o 341.424 18.275  141.969   15.009  109.223   33.669  150.090   16.767  290.762 49.752  350.801 19.879  -60.03949      53.57624 
1 1 1 -11 -4  3  o 443.996 15.735  239.322   16.840  259.262   22.390  213.355   25.551  461.322 20.152  417.222 25.488  44.09995       32.49248 
1 1 1 -11 -4  4  o 537.292 18.026  350.846   23.349  347.325   33.266  354.266   32.782  532.661 25.946  538.151 25.303  -5.490356      36.24133 
1 1 1 -11 -4  5  o 958.990 46.596  1152.86   107.558 1152.86   107.558 0.0000    0.0000  958.990 46.596  ?       ?       0.000000       46.59626 
1 1 1 -11 -4  6  o 543.324 33.386  363.884   43.581  303.483   78.473  390.822   52.405  479.509 69.837  561.094 38.928  -81.58450      79.95329 
1 1 1 -11 -4  7  o 255.342 13.187  79.112    8.1019  63.971    10.641  99.993    12.497  228.764 19.452  286.558 18.157  -57.79420      26.60912 
1 1 1 -11 -4  8  o 353.892 20.768  152.564   17.666  0.0000    0.0000  152.564   17.666  ?       ?       353.892 20.768  0.000000       20.76826 
1 1 1 -11 -4  9  o 856.208 29.511  895.442   60.910  856.513   94.040  923.576   79.946  829.847 47.133  866.104 38.329  -36.25665      60.75040 
1 1 1 -11 -4  10 o 79.744  16.231  7.9784    3.0185  7.6292    4.3187  8.3118    4.2207  78.223  21.969  81.292  21.266  -3.069016      30.57571 
1 1 1 -11 -4  11 o 644.563 22.879  505.029   35.546  490.354   47.230  524.201   53.984  633.275 30.986  653.885 34.316  -20.61023      46.23588 
1 1 1 -11 -4  12 o 258.015 22.739  81.434    14.020  81.434    14.020  0.0000    0.0000  258.015 22.739  ?       ?       0.000000       22.73937 
1 1 1 -11 -4  13 o 95.541  14.146  11.282    3.1644  16.434    5.1151  8.0888    4.0276  114.919 19.108  80.160  20.676  34.75880       28.15336 
1 1 1 -11 -4  14 o 565.801 24.766  390.204   33.748  391.684   43.745  388.027   53.040  565.003 32.203  560.086 39.479  4.916809       50.94714 
1 1 1 -11 -4  15 f 219.806 14.058  58.722    7.4212  0.0000    0.0000  58.722    7.4212  ?       ?       219.806 14.058  0.000000       14.05837 
1 1 1 -11 -4  16 o 547.047 19.680  363.875   25.949  351.907   38.096  374.233   35.443  535.525 29.581  553.144 26.619  -17.61945      39.79406 
1 1 1 -11 -4  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -4  18 o 541.262 33.139  362.163   43.097  362.163   43.097  0.0000    0.0000  541.262 33.139  ?       ?       0.000000       33.13931 
1 1 1 -11 -4  19 o 95.616  13.735  11.304    3.0797  12.350    4.1515  10.024    4.5926  99.311  17.977  88.932  21.606  10.37819       28.10691 
1 1 1 -11 -4  20 o 426.334 18.277  221.623   18.768  215.737   26.278  227.752   26.814  418.440 26.143  430.041 25.948  -11.60043      36.83432 
1 1 1 -11 -4  21 o 292.117 20.687  104.833   14.495  0.0000    0.0000  104.833   14.495  ?       ?       292.117 20.687  0.000000       20.68694 
1 1 1 -11 -4  22 o 233.870 13.454  66.673    7.5641  63.668    10.857  69.507    10.544  227.173 20.000  237.791 18.513  -10.61716      27.25300 
1 1 1 -11 -4  23 f 425.451 18.640  222.178   19.099  237.679   35.498  215.863   22.658  431.731 34.340  417.751 22.549  13.97946       41.08198 
1 1 1 -11 -4  24 o 108.558 21.039  15.019    5.3150  14.263    8.4259  15.520    6.8497  105.033 31.059  109.334 26.277  -4.301796      40.68324 
1 1 1 -11 -4  25 o 219.501 29.293  62.180    15.136  62.180    15.136  0.0000    0.0000  219.501 29.293  ?       ?       0.000000       29.29301 
1 1 1 -11 -4  26 o 419.551 17.715  217.692   17.903  228.632   27.968  210.096   23.304  422.936 27.541  408.290 23.744  14.64581       36.36308 
1 1 1 -11 -4  27 o 72.624  21.394  6.7430    4.0041  10.391    6.1904  4.1187    5.2503  89.275  26.677  64.929  24.515  24.34609       36.23059 
1 1 1 -11 -4  28 o 199.528 19.774  50.373    9.3999  -25.9522  57.542  52.466    9.5279  126.892 61.393  203.738 19.613  -76.84674      64.44959 
1 1 1 -11 -4  29 o 106.316 22.083  14.897    5.4826  21.881    8.3359  9.5729    7.2785  126.767 27.987  86.235  29.289  40.53204       40.51070 
1 1 1 -11 -4  30 o 189.975 15.509  45.245    7.0515  43.246    12.679  46.141    8.4848  176.613 30.858  190.283 18.712  -13.66971      36.08823 
1 1 1 -11 -4  31 o 219.193 16.558  60.765    8.6973  63.892    11.215  56.048    13.776  221.633 21.219  201.294 29.199  20.33972       36.09417 
1 1 1 -11 -3  1  o 181.981 17.529  40.582    7.6061  0.0000    0.0000  40.582    7.6061  ?       ?       181.981 17.529  0.000000       17.52900 
1 1 1 -11 -3  2  o 306.827 12.982  114.219   9.5948  110.560   13.831  117.613   13.321  300.965 19.135  310.673 17.836  -9.708130      26.15806 
1 1 1 -11 -3  3  o 472.880 23.617  273.484   26.877  266.243   31.135  294.657   53.239  465.385 27.839  482.280 46.292  -16.89456      54.01839 
1 1 1 -11 -3  4  o 315.051 20.119  121.190   15.222  121.190   15.222  0.0000    0.0000  315.051 20.119  ?       ?       0.000000       20.11866 
1 1 1 -11 -3  5  o 97.418  10.639  11.614    2.4616  16.481    4.6032  9.6652    2.9132  115.334 17.045  88.234  14.154  27.10036       22.15545 
1 1 1 -11 -3  6  o 369.330 14.700  165.492   13.081  118.528   18.513  212.322   18.487  310.835 24.878  417.856 18.370  -107.0211      30.92514 
1 1 1 -11 -3  7  f 567.487 27.175  393.881   37.123  0.0000    0.0000  393.881   37.123  ?       ?       567.487 27.175  0.000000       27.17542 
1 1 1 -11 -3  8  o 229.554 12.675  63.940    6.9973  61.237    12.469  65.183    8.4539  223.199 23.491  231.520 15.209  -8.321457      27.98487 
1 1 1 -11 -3  9  o 229.204 11.676  63.686    6.4398  70.592    9.3757  57.517    8.8605  240.896 16.215  217.238 17.031  23.65906       23.51557 
1 1 1 -11 -3  10 o 902.716 43.941  1007.51   95.475  1037.13   135.809 978.558   134.249 905.115 62.535  878.281 63.748  26.83386       89.29938 
1 1 1 -11 -3  11 o 377.335 21.292  173.265   19.318  173.265   19.318  0.0000    0.0000  377.335 21.292  ?       ?       0.000000       21.29237 
1 1 1 -11 -3  12 o 371.424 13.649  167.095   12.219  198.596   20.864  150.651   15.074  404.027 21.467  352.217 17.785  51.80984       27.87723 
1 1 1 -11 -3  13 o 1315.91 58.545  2178.19   185.529 2093.62   294.216 2234.02   239.047 1245.04 98.689  1315.21 75.604  -70.17200      124.3199 
1 1 1 -11 -3  14 o 811.169 49.245  821.814   95.984  0.0000    0.0000  821.814   95.984  ?       ?       811.169 49.245  0.000000       49.24475 
1 1 1 -11 -3  15 o 203.778 11.998  50.402    5.8763  45.784    8.2609  55.132    8.3606  193.497 17.886  212.678 16.410  -19.18134      24.27334 
1 1 1 -11 -3  16 o 350.981 16.523  149.662   13.961  131.624   24.134  158.734   17.116  326.372 31.001  361.006 19.713  -34.63351      36.73828 
1 1 1 -11 -3  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -3  18 o 41.184  18.224  -1.1889   3.5778  0.2080    3.8865  -8.9483   9.1600  47.098  19.897  57.039  26.686  -9.940536      33.28703 
1 1 1 -11 -3  19 o 281.366 17.741  96.588    11.990  108.373   18.156  87.475    15.966  296.475 25.617  266.247 25.137  30.22842       35.88984 
1 1 1 -11 -3  20 o 347.477 21.852  148.095   18.239  155.952   30.920  143.903   22.587  351.580 36.981  340.874 27.684  10.70575       46.19506 
1 1 1 -11 -3  21 o 125.187 21.050  19.680    6.1363  44.639    36.703  18.962    6.2239  185.567 65.623  122.668 21.816  62.89851       69.15373 
1 1 1 -11 -3  22 f 209.511 13.769  53.588    6.9259  60.038    13.232  51.154    8.1282  218.995 25.504  204.144 16.636  14.85135       30.45056 
1 1 1 -11 -3  23 o 155.155 13.971  29.544    5.1772  24.474    9.2746  31.838    6.2399  137.471 28.865  160.655 16.314  -23.18384      33.15658 
1 1 1 -11 -3  24 o 59.393  25.090  0.6702    6.1787  0.6702    6.1787  0.0000    0.0000  59.393  25.090  ?       ?       0.000000       25.08968 
1 1 1 -11 -3  25 o 643.701 27.799  526.065   43.100  570.292   62.642  486.307   59.392  653.582 39.890  601.588 41.141  51.99402       57.30395 
1 1 1 -11 -3  26 o 138.229 14.596  23.680    4.7974  24.070    7.1244  23.356    6.4891  137.116 22.286  135.618 20.455  1.498093       30.25023 
1 1 1 -11 -3  27 o 270.589 18.951  91.588    12.302  0.0000    0.0000  91.588    12.302  ?       ?       270.589 18.951  0.000000       18.95078 
1 1 1 -11 -3  28 o 310.991 20.280  122.215   15.143  77.186    48.858  127.001   15.927  189.179 73.907  316.566 20.958  -127.3873      76.82154 
1 1 1 -11 -3  29 o 338.868 21.045  146.622   17.132  126.237   23.154  171.289   25.469  303.717 32.060  356.832 29.838  -53.11523      43.79643 
1 1 1 -11 -3  30 o 73.234  31.295  2.2853    9.8045  2.2853    9.8045  0.0000    0.0000  73.234  31.295  ?       ?       0.000000       31.29478 
1 1 1 -11 -3  31 o 262.491 16.142  86.860    10.180  87.221    23.239  86.774    11.324  236.633 42.227  260.960 18.086  -24.32664      45.93714 
1 1 1 -11 -2  1  o 366.088 14.116  162.672   12.453  160.188   16.368  166.087   19.187  362.512 18.766  368.558 21.659  -6.046021      28.65826 
1 1 1 -11 -2  2  o 110.608 14.635  15.087    3.8124  14.615    4.4220  16.453    7.5245  108.352 17.501  113.642 27.685  -5.290535      32.75237 
1 1 1 -11 -2  3  o 173.218 12.278  36.508    5.1013  36.508    5.1013  0.0000    0.0000  173.218 12.278  ?       ?       0.000000       12.27814 
1 1 1 -11 -2  4  o 234.362 11.915  66.651    6.7197  59.894    8.1009  81.556    12.032  221.747 15.224  258.289 19.437  -36.54218      24.68988 
1 1 1 -11 -2  5  f 715.090 31.596  629.325   54.412  588.076   69.986  692.362   86.518  685.925 42.471  740.583 48.659  -54.65784      64.58688 
1 1 1 -11 -2  6  o 187.303 18.651  43.002    8.3218  0.0000    0.0000  43.002    8.3218  ?       ?       187.303 18.651  0.000000       18.65077 
1 1 1 -11 -2  7  o 749.288 42.808  698.195   77.116  596.685   135.324 747.013   93.844  663.498 86.540  770.620 50.723  -107.1219      100.3099 
1 1 1 -11 -2  8  o 1153.89 45.037  1653.10   125.222 1551.81   177.303 1753.90   176.880 1099.52 67.113  1173.58 62.656  -74.05518      91.81478 
1 1 1 -11 -2  9  o 460.954 19.067  258.053   21.173  242.763   30.159  272.911   29.731  445.444 28.189  472.821 26.147  -27.37717      38.44874 
1 1 1 -11 -2  10 o 832.688 57.507  871.560   114.897 871.560   114.897 0.0000    0.0000  832.688 57.507  ?       ?       0.000000       57.50699 
1 1 1 -11 -2  11 o 78.311  14.225  7.6487    2.5904  9.4914    4.1201  6.4441    3.3312  86.762  20.069  71.659  18.963  15.10321       27.61130 
1 1 1 -11 -2  12 o 243.056 11.071  71.556    6.4795  83.243    11.435  66.028    7.8637  261.498 18.227  233.206 14.032  28.29153       23.00283 
1 1 1 -11 -2  13 o 456.833 26.145  254.771   28.715  0.0000    0.0000  254.771   28.715  ?       ?       456.833 26.145  0.000000       26.14482 
1 1 1 -11 -2  14 o 1034.40 34.925  1313.58   87.092  1291.66   123.585 1335.20   122.753 1016.50 50.518  1034.37 49.298  -17.87103      70.58550 
1 1 1 -11 -2  15 o 521.904 18.786  330.902   23.632  315.152   34.085  345.482   32.795  507.355 27.935  531.858 25.616  -24.50311      37.90143 
1 1 1 -11 -2  16 o 776.894 34.744  743.870   65.001  725.132   85.153  770.035   100.624 760.835 46.582  779.452 53.803  -18.61700      71.16575 
1 1 1 -11 -2  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -2  18 o 572.845 25.835  402.032   35.637  394.032   47.518  412.315   53.876  563.621 35.095  574.780 39.057  -11.15967      52.50858 
1 1 1 -11 -2  19 o 80.947  18.952  8.2908    3.6381  2.2672    7.0905  10.443    4.2385  67.774  27.586  90.876  19.874  -23.10272      33.99946 
1 1 1 -11 -2  20 o 77.002  21.192  7.4683    4.0632  0.0000    0.0000  7.4683    4.0632  ?       ?       77.002  21.192  0.000000       21.19171 
1 1 1 -11 -2  21 o 237.294 13.102  68.558    7.4767  69.069    11.633  68.198    9.7597  236.715 20.559  235.930 17.254  0.7847137      26.83941 
1 1 1 -11 -2  22 o 228.967 11.504  63.770    6.3388  56.346    10.651  67.841    7.8878  213.253 20.959  235.774 13.919  -22.52116      25.15961 
1 1 1 -11 -2  23 o 148.845 31.647  28.951    11.022  28.951    11.022  0.0000    0.0000  148.845 31.647  ?       ?       0.000000       31.64689 
1 1 1 -11 -2  24 o 386.574 21.993  185.932   20.441  197.144   30.556  176.851   27.501  391.247 32.647  371.640 30.931  19.60760       44.97299 
1 1 1 -11 -2  25 o 229.191 18.459  65.245    10.127  86.209    17.831  55.262    12.304  258.675 29.054  208.361 24.956  50.31416       38.30085 
1 1 1 -11 -2  26 o 68.927  24.904  5.1860    5.3155  0.0000    0.0000  5.1860    5.3155  ?       ?       68.927  24.904  0.000000       24.90442 
1 1 1 -11 -2  27 o 381.665 25.039  186.648   22.944  193.286   36.929  182.475   29.281  369.833 42.109  369.461 33.181  0.3713684      53.61074 
1 1 1 -11 -2  28 o 212.618 13.001  55.775    6.6416  58.206    13.267  54.961    7.6722  210.228 26.745  210.221 15.220  0.7110596E-02  30.77203 
1 1 1 -11 -2  29 o 162.369 30.714  36.392    11.599  36.392    11.599  0.0000    0.0000  162.369 30.714  ?       ?       0.000000       30.71383 
1 1 1 -11 -2  30 o 68.823  23.511  5.8819    4.6911  0.8748    11.826  6.8169    5.1103  76.058  33.416  73.160  24.542  2.897835       41.45985 
1 1 1 -11 -2  31 o 117.498 22.891  18.528    6.2600  24.404    13.336  16.868    7.0896  125.067 39.491  110.092 26.905  14.97461       47.78525 
1 1 1 -11 -1  1  o 533.614 21.851  347.681   28.091  316.159   39.746  379.140   39.707  505.199 32.764  554.616 29.763  -49.41733      44.26462 
1 1 1 -11 -1  2  o 379.940 19.124  175.989   17.485  175.989   17.485  0.0000    0.0000  379.940 19.124  ?       ?       0.000000       19.12376 
1 1 1 -11 -1  3  o 467.289 18.668  265.823   21.018  252.805   29.749  278.798   29.700  453.505 27.298  476.744 25.901  -23.23871      37.63046 
1 1 1 -11 -1  4  o 410.385 16.651  204.695   16.463  171.222   29.653  219.611   19.794  371.309 33.436  424.597 19.361  -53.28757      38.63721 
1 1 1 -11 -1  5  o 716.992 34.794  635.081   60.049  0.0000    0.0000  635.081   60.049  ?       ?       716.992 34.794  0.000000       34.79440 
1 1 1 -11 -1  6  o 171.299 11.929  35.672    4.9027  0.0000    0.0000  35.672    4.9027  ?       ?       171.299 11.929  0.000000       11.92939 
1 1 1 -11 -1  7  o 465.504 16.157  262.874   18.130  252.019   25.767  273.516   25.514  454.508 23.563  473.786 22.369  -19.27847      32.49003 
1 1 1 -11 -1  8  o 495.285 18.445  297.826   22.017  286.740   29.103  312.662   33.667  484.805 24.949  505.697 27.682  -20.89212      37.26590 
1 1 1 -11 -1  9  o 367.187 22.520  164.327   19.868  164.327   19.868  0.0000    0.0000  367.187 22.520  ?       ?       0.000000       22.52031 
1 1 1 -11 -1  10 o 808.609 22.819  794.385   44.503  845.979   58.889  725.686   67.953  832.743 29.337  768.873 36.714  63.87036       46.99579 
1 1 1 -11 -1  11 o 542.875 21.187  357.991   27.715  352.192   39.410  363.666   38.985  536.647 30.544  545.533 29.712  -8.885925      42.61185 
1 1 1 -11 -1  12 o 384.965 23.538  180.649   21.771  0.0000    0.0000  180.649   21.771  ?       ?       384.965 23.538  0.000000       23.53780 
1 1 1 -11 -1  13 o 211.631 14.452  54.451    7.3397  64.426    11.297  47.165    9.6553  229.527 20.606  196.087 20.708  33.43980       29.21331 
1 1 1 -11 -1  14 o 125.860 12.680  19.356    3.8006  26.408    5.8958  14.342    4.9713  146.659 16.964  107.014 19.976  39.64521       26.20738 
1 1 1 -11 -1  15 o 124.771 15.716  19.156    4.6293  22.814    7.6313  17.025    5.8230  134.875 24.331  116.554 21.485  18.32053       32.45954 
1 1 1 -11 -1  16 o 332.146 28.858  135.924   22.912  135.924   22.912  0.0000    0.0000  332.146 28.858  ?       ?       0.000000       28.85842 
1 1 1 -11 -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 -1  18 o 261.796 13.819  83.279    8.7035  88.296    13.093  79.306    11.650  268.589 20.343  254.688 19.086  13.90088       27.89448 
1 1 1 -11 -1  19 o 508.771 29.117  319.667   35.615  0.0000    0.0000  319.667   35.615  ?       ?       508.771 29.117  0.000000       29.11709 
1 1 1 -11 -1  20 o 167.223 11.635  34.048    4.6678  48.066    8.8283  28.608    5.4994  197.702 18.719  152.717 15.114  44.98511       24.05900 
1 1 1 -11 -1  21 o 98.447  13.585  11.992    3.1428  9.2127    6.7835  12.752    3.5464  87.249  28.231  101.328 14.945  -14.07922      31.94261 
1 1 1 -11 -1  22 o 194.916 20.776  47.174    9.6263  47.174    9.6263  0.0000    0.0000  194.916 20.776  ?       ?       0.000000       20.77645 
1 1 1 -11 -1  23 o 117.222 14.465  17.006    4.0069  15.100    7.4658  17.777    4.7489  107.749 28.330  119.362 16.956  -11.61283      33.01646 
1 1 1 -11 -1  24 o 207.893 12.578  52.857    6.2835  67.378    12.020  47.397    7.3707  232.047 21.709  196.096 15.700  35.95044       26.79090 
1 1 1 -11 -1  25 o 122.798 20.497  19.194    5.8624  0.0000    0.0000  19.194    5.8624  ?       ?       122.798 20.497  0.000000       20.49659 
1 1 1 -11 -1  26 o 154.469 16.004  29.701    5.8821  32.224    11.263  28.755    6.8974  155.044 31.171  150.913 19.378  4.130783       36.70356 
1 1 1 -11 -1  27 o 252.131 14.612  78.576    8.8561  95.282    14.756  69.172    11.072  273.471 22.551  234.233 19.763  39.23854       29.98522 
1 1 1 -11 -1  28 o 346.009 40.837  173.258   33.457  173.258   33.457  0.0000    0.0000  346.009 40.837  ?       ?       0.000000       40.83726 
1 1 1 -11 -1  29 o 74.658  23.723  7.2107    4.8061  -2.1309   12.296  8.8952    5.2214  73.637  33.101  81.857  24.510  -8.219940      41.18761 
1 1 1 -11 -1  30 o 215.700 19.119  59.619    9.8531  57.947    18.815  60.250    11.566  193.527 41.515  214.376 22.691  -20.84892      47.31187 
1 1 1 -11 0   1  o 607.873 29.366  454.971   42.969  454.971   42.969  0.0000    0.0000  607.873 29.366  ?       ?       0.000000       29.36627 
1 1 1 -11 0   2  o 190.107 14.558  44.066    6.6309  44.066    6.6309  0.0000    0.0000  190.107 14.558  ?       ?       0.000000       14.55820 
1 1 1 -11 0   3  o 219.461 11.305  58.437    5.9697  55.313    8.5231  61.445    8.3639  212.837 16.721  224.559 15.523  -11.72131      22.81603 
1 1 1 -11 0   4  o 384.176 19.190  179.801   17.742  74.957    27.463  254.903   23.244  240.014 49.054  457.187 21.116  -217.1734      53.40547 
1 1 1 -11 0   5  o 715.639 40.793  637.395   70.188  0.0000    0.0000  637.395   70.188  ?       ?       715.639 40.793  0.000000       40.79328 
1 1 1 -11 0   6  o 97.832  11.792  11.745    2.7291  9.9076    4.2415  13.043    3.5651  88.571  20.274  102.732 14.801  -14.16140      25.10210 
1 1 1 -11 0   7  o 332.700 12.231  134.069   9.8073  127.769   13.960  140.208   13.781  324.139 17.909  339.735 16.854  -15.59552      24.59259 
1 1 1 -11 0   8  o 280.366 18.400  95.686    12.385  95.686    12.385  0.0000    0.0000  280.366 18.400  ?       ?       0.000000       18.39970 
1 1 1 -11 0   9  o 581.801 20.939  411.144   29.363  482.261   37.922  304.674   46.400  629.369 25.007  496.699 39.007  132.6697       46.33459 
1 1 1 -11 0   10 o 605.081 21.780  444.758   31.764  442.487   45.101  446.992   44.744  601.555 31.161  604.719 30.749  -3.163635      43.77824 
1 1 1 -11 0   11 o 272.087 21.484  90.353    13.998  0.0000    0.0000  90.353    13.998  ?       ?       272.087 21.484  0.000000       21.48385 
1 1 1 -11 0   12 o 914.651 41.900  1031.93   92.277  905.766   188.046 1071.95   105.905 819.956 96.861  929.520 47.349  -109.5641      107.8149 
1 1 1 -11 0   13 o 717.111 28.406  627.944   49.081  615.492   69.873  640.071   68.958  705.521 41.202  720.073 39.822  -14.55170      57.30062 
1 1 1 -11 0   14 o 897.754 29.854  985.926   64.614  1006.97   91.696  965.174   91.065  901.363 42.255  882.073 42.891  19.28992       60.20921 
1 1 1 -11 0   15 o 300.678 22.439  110.559   16.171  110.559   16.171  0.0000    0.0000  300.678 22.439  ?       ?       0.000000       22.43890 
1 1 1 -11 0   16 f 201.030 12.354  49.089    5.9666  43.738    10.006  52.042    7.4326  188.269 22.456  206.716 14.995  -18.44681      27.00272 
1 1 1 -11 0   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 0   18 o 1136.34 54.374  1659.02   148.736 0.0000    0.0000  1659.02   148.736 ?       ?       1136.34 54.374  0.000000       54.37381 
1 1 1 -11 0   19 f 527.656 21.938  340.730   27.885  337.313   40.725  343.747   38.261  520.768 32.555  526.800 30.210  -6.032410      44.41281 
1 1 1 -11 0   20 o 294.546 15.009  105.719   10.638  101.416   17.450  108.263   13.420  285.930 25.547  297.295 18.793  -11.36490      31.71535 
1 1 1 -11 0   21 o 145.923 30.040  27.454    10.230  27.454    10.230  0.0000    0.0000  145.923 30.040  ?       ?       0.000000       30.03992 
1 1 1 -11 0   22 o 192.185 13.806  45.185    6.3631  56.145    11.931  40.829    7.5222  211.825 23.737  181.918 17.337  29.90742       29.39435 
1 1 1 -11 0   23 o 249.307 14.278  76.088    8.5579  68.918    15.192  79.421    10.358  232.823 27.562  254.001 16.988  -21.17764      32.37667 
1 1 1 -11 0   24 o 127.348 18.160  20.360    5.4253  0.0000    0.0000  20.360    5.4253  ?       ?       127.348 18.160  0.000000       18.16002 
1 1 1 -11 0   25 o 178.929 14.452  39.485    6.1899  29.630    13.138  42.297    7.0176  146.699 37.083  184.833 15.880  -38.13358      40.34000 
1 1 1 -11 0   26 o 243.302 15.156  73.149    8.8581  76.273    17.113  72.005    10.353  240.637 30.115  240.262 17.979  0.3743134      35.07330 
1 1 1 -11 0   27 o 285.362 31.316  109.107   21.220  109.107   21.220  0.0000    0.0000  285.362 31.316  ?       ?       0.000000       31.31571 
1 1 1 -11 0   28 f 95.203  22.432  12.023    5.0707  4.1027    11.729  13.843    5.6233  82.228  34.644  101.971 23.346  -19.74274      41.77602 
1 1 1 -11 0   29 o 168.746 15.355  35.734    6.1870  30.877    11.833  37.561    7.2582  146.466 34.104  171.973 17.736  -25.50775      38.44027 
1 1 1 -11 0   30 o 230.427 19.982  68.396    11.006  0.0000    0.0000  68.396    11.006  ?       ?       230.427 19.982  0.000000       19.98159 
1 1 1 -11 1   1  o 365.887 21.504  163.651   18.912  163.651   18.912  0.0000    0.0000  365.887 21.504  ?       ?       0.000000       21.50396 
1 1 1 -11 1   2  o 574.362 20.986  402.173   29.051  386.309   38.277  423.728   44.617  560.624 28.373  585.948 31.658  -25.32440      42.51148 
1 1 1 -11 1   3  o 376.789 15.062  172.373   13.674  152.614   19.361  192.039   19.315  353.135 22.832  396.841 20.227  -43.70541      30.50300 
1 1 1 -11 1   4  o 372.020 18.949  168.528   16.963  0.0000    0.0000  168.528   16.963  ?       ?       372.020 18.949  0.000000       18.94869 
1 1 1 -11 1   5  o 450.533 18.442  246.743   20.017  233.752   28.379  259.606   28.238  436.725 27.048  460.706 25.487  -23.98141      37.16460 
1 1 1 -11 1   6  o 282.326 16.577  96.923    11.249  103.328   16.057  90.750    15.765  290.575 23.079  271.995 24.262  18.58020       33.48520 
1 1 1 -11 1   7  o 690.661 38.272  588.304   63.566  588.304   63.566  0.0000    0.0000  690.661 38.272  ?       ?       0.000000       38.27209 
1 1 1 -11 1   8  o 155.548 14.394  29.525    5.3440  32.324    6.2152  21.588    10.467  162.615 16.040  130.417 33.171  32.19785       36.84536 
1 1 1 -11 1   9  o 1022.96 33.128  1279.34   81.708  1337.39   107.912 1201.35   125.085 1041.45 43.012  981.630 52.977  59.82294       68.23929 
1 1 1 -11 1   10 o 426.150 19.322  220.518   19.827  213.495   31.054  225.351   25.762  417.340 31.043  429.971 24.924  -12.63092      39.81105 
1 1 1 -11 1   11 o 621.938 34.844  474.453   52.109  0.0000    0.0000  474.453   52.109  ?       ?       621.938 34.844  0.000000       34.84391 
1 1 1 -11 1   12 o 130.402 10.361  20.682    3.2350  26.385    5.3602  17.415    4.0572  146.848 15.346  119.106 14.402  27.74228       21.04518 
1 1 1 -11 1   13 o 178.938 11.511  38.876    4.9463  39.477    8.1200  38.522    6.2370  179.428 19.035  177.794 14.661  1.634262       24.02639 
1 1 1 -11 1   14 o 170.878 17.986  35.796    7.3090  35.796    7.3090  0.0000    0.0000  170.878 17.986  ?       ?       0.000000       17.98642 
1 1 1 -11 1   15 o 303.247 17.498  111.900   12.756  117.345   18.845  107.295   17.331  309.213 25.470  295.775 24.489  13.43872       35.33315 
1 1 1 -11 1   16 o 594.159 26.193  431.969   37.480  438.307   48.704  422.763   58.694  595.781 34.002  581.636 42.083  14.14478       54.10287 
1 1 1 -11 1   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 1   18 o 688.203 27.031  581.994   44.824  575.491   64.262  588.155   62.553  677.641 39.451  686.037 37.915  -8.396179      54.71688 
1 1 1 -11 1   19 o 505.056 20.748  312.042   25.245  325.432   36.963  300.335   34.561  512.137 30.027  492.288 29.210  19.84857       41.89130 
1 1 1 -11 1   20 o 318.023 16.824  123.567   12.872  113.896   18.143  133.368   18.264  303.071 25.019  328.706 23.163  -25.63541      34.09504 
1 1 1 -11 1   21 o 174.304 14.976  37.264    6.2410  42.237    8.4619  31.332    9.2417  184.753 19.253  157.341 25.178  27.41228       31.69571 
1 1 1 -11 1   22 o 201.280 11.587  49.378    5.6068  47.832    9.6309  50.170    6.8958  196.055 20.657  202.412 14.201  -6.356537      25.06817 
1 1 1 -11 1   23 o 425.366 22.577  225.427   23.102  0.0000    0.0000  225.427   23.102  ?       ?       425.366 22.577  0.000000       22.57741 
1 1 1 -11 1   24 o 184.800 12.755  41.865    5.6558  42.368    10.760  41.673    6.6482  182.032 25.156  183.808 15.115  -1.776077      29.34808 
1 1 1 -11 1   25 o 179.396 12.568  39.516    5.4090  45.671    11.253  37.667    6.1683  188.368 25.391  174.562 14.775  13.80652       29.37667 
1 1 1 -11 1   26 o 173.383 15.318  37.346    6.3458  39.596    11.191  36.279    7.7044  173.367 27.666  169.533 19.159  3.834015       33.65204 
1 1 1 -11 1   27 o 341.840 19.102  147.119   15.702  168.754   21.789  123.747   22.647  360.828 25.170  303.050 31.409  57.77777       40.24978 
1 1 1 -11 1   28 o 137.153 14.113  23.496    4.6064  23.361    13.030  23.515    4.9245  125.739 38.935  136.863 15.157  -11.12346      41.78176 
1 1 1 -11 1   29 o 260.148 18.682  86.166    11.656  0.0000    0.0000  86.166    11.656  ?       ?       260.148 18.682  0.000000       18.68246 
1 1 1 -11 1   30 o 197.958 15.251  49.232    7.2327  52.185    17.052  48.584    7.9868  185.291 39.336  195.685 17.077  -10.39398      42.88314 
1 1 1 -11 2   1  o 168.371 9.2772  34.380    3.7565  33.896    4.9101  35.064    5.8334  166.883 12.273  169.494 14.392  -2.611404      18.91407 
1 1 1 -11 2   2  o 107.164 11.467  14.054    2.9206  8.4936    4.8586  17.200    3.6546  82.410  23.357  118.481 12.989  -36.07186      26.72527 
1 1 1 -11 2   3  f 493.074 27.712  298.272   32.855  0.0000    0.0000  298.272   32.855  ?       ?       493.074 27.712  0.000000       27.71175 
1 1 1 -11 2   4  o 386.629 15.967  181.481   14.872  190.391   21.105  172.692   20.960  394.983 22.222  375.927 23.207  19.05594       32.13073 
1 1 1 -11 2   5  o 535.564 18.218  348.303   23.521  365.362   33.344  331.406   33.185  547.045 25.316  520.667 26.487  26.37811       36.63960 
1 1 1 -11 2   6  o 1009.63 48.210  1270.51   117.173 1279.09   135.024 1244.31   235.795 1007.77 55.714  946.023 105.008 61.74207       118.8726 
1 1 1 -11 2   7  o 909.843 43.426  1023.72   95.113  1023.72   95.113  0.0000    0.0000  909.843 43.426  ?       ?       0.000000       43.42602 
1 1 1 -11 2   8  o 549.975 18.015  366.797   23.888  461.443   34.039  274.950   33.532  616.101 22.925  474.140 29.439  141.9607       37.31185 
1 1 1 -11 2   9  o 536.607 21.426  349.793   27.701  342.562   39.210  356.999   39.140  529.237 30.821  540.467 30.116  -11.23029      43.09199 
1 1 1 -11 2   10 o 314.093 19.606  120.025   14.793  0.0000    0.0000  120.025   14.793  ?       ?       314.093 19.606  0.000000       19.60604 
1 1 1 -11 2   11 o 550.482 21.735  368.284   28.829  372.691   40.932  363.948   40.610  551.892 30.843  545.329 30.973  6.562500       43.71075 
1 1 1 -11 2   12 o 604.075 24.083  444.306   35.052  443.330   49.669  445.274   49.474  600.742 34.391  602.127 34.174  -1.385315      48.48271 
1 1 1 -11 2   13 o 502.814 36.447  312.231   43.943  312.231   43.943  0.0000    0.0000  502.814 36.447  ?       ?       0.000000       36.44700 
1 1 1 -11 2   14 o 716.892 23.945  626.331   41.385  638.679   58.764  614.180   58.292  720.529 33.876  706.383 34.284  14.14496       48.19730 
1 1 1 -11 2   15 o 177.967 11.777  38.484    5.0317  45.035    8.4538  34.891    6.2616  191.747 18.491  168.980 15.522  22.76692       24.14202 
1 1 1 -11 2   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 2   17 o 629.812 67.251  527.670   100.676 0.0000    0.0000  527.670   100.676 ?       ?       629.812 67.251  0.000000       67.25117 
1 1 1 -11 2   18 o 321.524 18.100  126.185   13.993  132.930   20.894  120.700   18.843  327.970 26.617  312.815 25.163  15.15555       36.62884 
1 1 1 -11 2   19 o 120.584 19.201  18.171    5.4025  13.217    6.7782  26.798    8.9457  101.740 27.109  145.349 26.468  -43.60902      37.88694 
1 1 1 -11 2   20 o 106.406 26.127  14.544    6.6618  14.544    6.6618  0.0000    0.0000  106.406 26.127  ?       ?       0.000000       26.12733 
1 1 1 -11 2   21 o 86.072  17.784  9.3889    3.5731  11.950    6.1599  8.0903    4.3865  96.454  25.906  79.807  22.040  16.64725       34.01323 
1 1 1 -11 2   22 o 184.463 13.107  41.646    5.7989  43.209    10.024  40.859    7.1094  185.395 22.880  182.011 16.353  3.384354       28.12330 
1 1 1 -11 2   23 o 195.722 15.194  47.169    7.1231  30.696    22.411  49.020    7.5127  149.179 51.375  199.408 15.733  -50.22858      53.72996 
1 1 1 -11 2   24 o 202.622 20.927  51.599    10.090  53.100    15.004  50.359    13.632  200.532 32.072  196.374 29.680  4.158325       43.69779 
1 1 1 -11 2   25 o 181.968 18.720  41.542    8.1069  38.709    14.412  42.853    9.8053  167.217 36.708  183.294 22.639  -16.07719      43.12772 
1 1 1 -11 2   26 o 154.680 36.974  33.887    13.619  33.887    13.619  0.0000    0.0000  154.680 36.974  ?       ?       0.000000       36.97412 
1 1 1 -11 2   27 o 159.093 18.039  32.060    6.8065  47.639    13.023  26.205    7.9837  187.664 29.734  140.956 24.341  46.70874       38.42632 
1 1 1 -11 2   28 o 66.018  24.126  4.8895    5.0077  1.6572    12.680  5.4869    5.4508  79.997  34.886  69.219  25.189  10.77892       43.02953 
1 1 1 -11 2   29 o 66.133  23.902  5.0796    4.8966  20.522    10.053  0.2765    5.6067  118.708 33.581  54.386  23.459  64.32187       40.96378 
1 1 1 -11 3   1  o 201.277 11.607  49.182    5.6164  35.713    7.7157  64.362    8.1912  170.412 19.081  229.987 14.831  -59.57538      24.16758 
1 1 1 -11 3   2  o 379.328 22.785  175.820   20.770  0.0000    0.0000  175.820   20.770  ?       ?       379.328 22.785  0.000000       22.78450 
1 1 1 -11 3   3  o 73.633  14.852  6.8025    2.5490  4.2958    3.7774  8.8983    3.4540  61.948  21.099  84.103  17.578  -22.15440      27.46212 
1 1 1 -11 3   4  f 574.101 25.069  402.202   34.662  399.065   44.391  407.102   55.482  569.798 32.403  572.720 40.385  -2.921936      51.77776 
1 1 1 -11 3   5  o 566.740 19.277  390.047   26.338  401.553   37.300  378.607   37.194  573.413 27.020  556.570 27.768  16.84320       38.74474 
1 1 1 -11 3   6  o 385.872 23.476  181.566   21.766  181.566   21.766  0.0000    0.0000  385.872 23.476  ?       ?       0.000000       23.47587 
1 1 1 -11 3   7  o 589.726 19.290  421.960   27.427  537.531   39.028  309.192   38.552  664.720 24.361  502.329 31.955  162.3910       40.18179 
1 1 1 -11 3   8  o 321.622 14.148  125.364   10.959  129.999   15.632  120.884   15.367  326.901 19.901  315.138 20.307  11.76309       28.43276 
1 1 1 -11 3   9  o 398.655 19.976  193.100   19.164  0.0000    0.0000  193.100   19.164  ?       ?       398.655 19.976  0.000000       19.97581 
1 1 1 -11 3   10 o 690.882 27.012  581.552   44.967  621.479   63.752  542.020   63.436  711.321 37.253  663.348 39.794  47.97308       54.50986 
1 1 1 -11 3   11 o 1223.37 59.912  1886.48   176.412 1898.42   249.665 1874.58   249.303 1199.93 86.769  1191.79 87.250  8.141479       123.0506 
1 1 1 -11 3   12 o 815.528 38.976  820.404   76.516  820.404   76.516  0.0000    0.0000  815.528 38.976  ?       ?       0.000000       38.97556 
1 1 1 -11 3   13 o 435.168 17.363  229.933   18.204  233.174   25.979  226.806   25.517  436.932 24.729  430.925 24.630  6.006531       34.90211 
1 1 1 -11 3   14 o 673.971 26.768  555.227   43.469  573.680   61.618  536.944   61.332  681.008 37.624  658.290 38.763  22.71808       54.01985 
1 1 1 -11 3   15 o 542.099 30.820  361.587   40.170  0.0000    0.0000  361.587   40.170  ?       ?       542.099 30.820  0.000000       30.82015 
1 1 1 -11 3   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 3   17 o 57.111  20.624  3.3121    3.6446  18.036    6.6334  -3.0550   4.3621  119.423 23.843  41.822  19.157  77.60034       30.58516 
1 1 1 -11 3   18 o 93.773  19.508  11.116    4.2725  27.367    7.1594  2.1274    5.3245  148.359 20.539  60.007  24.091  88.35159       31.65764 
1 1 1 -11 3   19 f 287.939 18.171  101.562   12.567  101.562   12.567  0.0000    0.0000  287.939 18.171  ?       ?       0.000000       18.17111 
1 1 1 -11 3   20 o 225.419 11.097  61.781    6.0206  66.556    9.5182  58.597    7.7733  232.886 17.047  218.900 14.796  13.98587       22.57255 
1 1 1 -11 3   21 o 334.792 15.829  137.202   12.758  125.473   19.383  146.168   16.946  316.595 25.576  343.993 20.498  -27.39853      32.77687 
1 1 1 -11 3   22 o 475.073 28.215  285.685   32.215  0.0000    0.0000  285.685   32.215  ?       ?       475.073 28.215  0.000000       28.21480 
1 1 1 -11 3   23 o 112.064 18.674  15.893    4.8746  10.221    8.6714  18.514    5.8940  92.221  31.948  120.497 21.025  -28.27681      38.24554 
1 1 1 -11 3   24 o 265.482 16.363  87.147    10.436  85.922    18.409  87.728    12.669  256.440 30.320  264.851 19.961  -8.410858      36.30082 
1 1 1 -11 3   25 o 303.505 24.607  117.970   17.876  117.970   17.876  0.0000    0.0000  303.505 24.607  ?       ?       0.000000       24.60718 
1 1 1 -11 3   26 o 135.754 17.774  23.349    5.6854  26.139    9.8890  21.971    6.9486  138.172 30.466  129.621 23.049  8.550858       38.20262 
1 1 1 -11 3   27 o 192.895 15.440  46.482    7.1304  41.678    11.380  49.588    9.1491  176.281 27.648  197.371 19.453  -21.09033      33.80575 
1 1 1 -11 3   28 o 308.055 18.837  120.617   13.942  97.568    29.672  127.147   15.794  239.623 52.725  314.487 20.921  -74.86310      56.72433 
1 1 1 -11 4   1  o 643.085 30.895  507.892   47.826  0.0000    0.0000  507.892   47.826  ?       ?       643.085 30.895  0.000000       30.89494 
1 1 1 -11 4   2  o 988.600 41.901  1212.77   99.779  1266.91   128.245 1129.73   158.827 1002.21 53.194  930.574 71.237  71.63190       88.90632 
1 1 1 -11 4   3  o 270.870 10.627  88.842    6.9358  85.878    9.7451  91.884    9.8736  265.864 15.247  275.069 14.924  -9.205597      21.33505 
1 1 1 -11 4   4  o 741.866 32.000  674.237   57.179  627.759   91.392  704.131   73.296  706.282 54.008  754.929 40.362  -48.64758      67.42377 
1 1 1 -11 4   5  o 743.406 35.697  678.535   63.880  678.535   63.880  0.0000    0.0000  743.406 35.697  ?       ?       0.000000       35.69663 
1 1 1 -11 4   6  o 100.646 10.883  12.386    2.6023  13.387    3.9615  11.626    3.4515  103.915 16.328  96.852  15.266  7.063660       22.35333 
1 1 1 -11 4   7  o 351.203 13.709  149.403   11.602  138.657   15.161  164.588   18.022  337.808 18.662  367.916 20.369  -30.10822      27.62598 
1 1 1 -11 4   8  o 515.178 24.970  323.122   30.964  0.0000    0.0000  323.122   30.964  ?       ?       515.178 24.970  0.000000       24.96999 
1 1 1 -11 4   9  o 445.780 16.789  240.924   18.036  241.715   23.808  239.857   27.631  445.793 22.191  443.464 25.921  2.329651       34.12247 
1 1 1 -11 4   10 o 346.563 19.100  146.019   15.919  151.250   22.702  140.960   22.327  351.521 26.956  339.184 27.501  12.33765       38.50939 
1 1 1 -11 4   11 f 843.581 36.152  874.572   73.456  895.228   95.231  844.228   115.423 848.521 46.667  816.896 58.921  31.62531       75.16323 
1 1 1 -11 4   12 o 63.608  22.120  4.3959    4.1590  8.1465    5.2387  -1.9972   6.8396  81.507  24.583  57.408  25.310  24.09890       35.28370 
1 1 1 -11 4   13 o 795.519 31.627  776.458   60.622  760.298   85.853  792.527   85.611  780.343 45.772  797.396 44.649  -17.05383      63.94253 
1 1 1 -11 4   14 o 753.223 29.469  695.572   53.486  672.665   92.619  707.033   65.514  728.294 53.039  756.576 35.970  -28.28125      64.08635 
1 1 1 -11 4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 4   17 o 538.198 21.396  354.230   27.745  381.195   39.725  328.548   38.768  555.036 29.754  514.469 31.362  40.56726       43.23094 
1 1 1 -11 4   18 o 374.083 23.724  172.480   21.315  172.480   21.315  0.0000    0.0000  374.083 23.724  ?       ?       0.000000       23.72375 
1 1 1 -11 4   19 f 296.392 13.556  106.969   9.6746  117.370   14.237  98.046    13.187  309.194 19.167  282.421 19.459  26.77316       27.31369 
1 1 1 -11 4   20 o 363.987 15.737  161.940   13.796  177.042   20.380  149.165   18.744  378.238 22.419  347.050 22.493  31.18793       31.75757 
1 1 1 -11 4   21 o 257.981 17.837  82.054    11.041  0.0000    0.0000  82.054    11.041  ?       ?       257.981 17.837  0.000000       17.83680 
1 1 1 -11 4   22 o 221.397 13.385  60.030    7.1211  53.973    10.908  64.529    9.4007  207.286 22.140  228.541 17.163  -21.25565      28.01312 
1 1 1 -11 4   23 o 53.491  20.335  2.5843    3.6273  5.2425    6.4699  1.3658    4.3804  72.521  27.250  52.723  21.598  19.79827       34.77098 
1 1 1 -11 4   24 o 262.338 18.852  85.948    11.860  85.948    11.860  0.0000    0.0000  262.338 18.852  ?       ?       0.000000       18.85217 
1 1 1 -11 4   25 o 189.412 13.128  44.248    5.9663  39.743    9.2910  47.409    7.7831  175.933 22.380  194.841 16.707  -18.90822      27.92848 
1 1 1 -11 4   26 o 235.273 14.251  68.597    8.0568  67.631    14.163  69.059    9.7964  226.729 26.365  234.580 17.422  -7.850952      31.60124 
1 1 1 -11 4   27 o 83.504  24.174  9.2980    5.1515  0.0000    0.0000  9.2980    5.1515  ?       ?       83.504  24.174  0.000000       24.17350 
1 1 1 -11 4   28 o 118.115 22.075  18.478    6.0636  10.197    11.572  21.613    7.1193  92.509  36.018  126.979 24.105  -34.46976      43.33942 
1 1 1 -11 5   1  o 783.515 30.492  751.774   57.568  776.891   99.657  739.195   70.526  785.459 52.862  773.941 37.860  11.51831       65.02105 
1 1 1 -11 5   2  o 741.658 26.572  670.974   47.501  693.380   62.638  640.649   72.869  751.245 34.629  719.015 42.164  32.23016       54.56151 
1 1 1 -11 5   3  o 211.257 11.379  54.114    5.7822  63.118    8.1396  44.941    8.2155  227.876 14.877  191.746 17.956  36.13068       23.31812 
1 1 1 -11 5   4  o 959.841 53.691  1151.61   123.921 1151.61   123.921 0.0000    0.0000  959.841 53.691  ?       ?       0.000000       53.69091 
1 1 1 -11 5   5  o 742.777 29.388  673.088   52.596  790.511   67.592  492.849   83.742  803.347 34.934  626.446 55.959  176.9014       65.96834 
1 1 1 -11 5   6  o 239.609 10.197  69.502    5.8853  68.462    8.2866  70.560    8.3601  237.456 14.524  241.090 14.429  -3.634186      20.47338 
1 1 1 -11 5   7  o 492.594 23.996  295.259   28.451  0.0000    0.0000  295.259   28.451  ?       ?       492.594 23.996  0.000000       23.99590 
1 1 1 -11 5   8  o 782.088 28.094  745.283   52.959  718.072   69.830  782.122   81.250  764.727 37.941  796.531 42.404  -31.80328      56.90056 
1 1 1 -11 5   9  o 445.122 16.569  240.230   17.775  232.451   23.387  250.869   27.351  437.069 22.237  453.618 25.072  -16.54950      33.51264 
1 1 1 -11 5   10 o 881.883 37.641  956.599   79.957  967.675   102.787 939.628   127.239 881.624 48.478  860.727 61.639  20.89764       78.41928 
1 1 1 -11 5   11 o 396.904 30.533  193.617   29.032  193.617   29.032  0.0000    0.0000  396.904 30.533  ?       ?       0.000000       30.53272 
1 1 1 -11 5   12 o 634.237 21.541  489.380   32.936  515.767   46.692  463.248   46.466  648.821 29.888  614.344 31.433  34.47717       43.37465 
1 1 1 -11 5   13 o 985.588 43.830  1210.16   104.030 1144.51   133.769 1310.63   165.480 946.766 58.814  1003.55 68.716  -56.78235      90.44881 
1 1 1 -11 5   14 o 161.123 17.240  31.854    6.6021  0.0000    0.0000  31.854    6.6021  ?       ?       161.123 17.240  0.000000       17.24008 
1 1 1 -11 5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 5   16 o 77.598  19.587  7.6181    3.6693  5.8830    4.9153  9.8020    5.5145  71.586  24.070  88.261  24.838  -16.67469      34.58738 
1 1 1 -11 5   17 o 212.698 14.993  55.229    7.6494  55.229    7.6494  0.0000    0.0000  212.698 14.993  ?       ?       0.000000       14.99261 
1 1 1 -11 5   18 o 264.729 14.628  85.466    9.3124  80.005    12.013  93.688    14.741  255.045 19.662  275.398 22.363  -20.35265      29.77731 
1 1 1 -11 5   19 o 488.161 21.982  293.838   25.840  298.954   33.397  286.207   40.786  488.986 28.413  473.556 35.943  15.42905       45.81679 
1 1 1 -11 5   20 o 191.248 14.099  44.815    6.4642  0.0000    0.0000  44.815    6.4642  ?       ?       191.248 14.099  0.000000       14.09949 
1 1 1 -11 5   21 o 349.070 14.189  149.036   11.932  134.422   18.721  159.036   15.486  327.585 23.834  359.232 17.912  -31.64670      29.81449 
1 1 1 -11 5   22 o 228.927 15.148  64.496    8.3249  55.338    10.860  77.543    12.963  209.813 21.755  248.679 21.813  -38.86621      30.80769 
1 1 1 -11 5   23 o 125.497 25.939  20.653    7.5990  20.653    7.5990  0.0000    0.0000  125.497 25.939  ?       ?       0.000000       25.93867 
1 1 1 -11 5   24 o 319.728 15.149  126.269   11.660  127.375   17.672  125.417   15.518  316.294 23.307  315.711 20.469  0.5827332      31.01927 
1 1 1 -11 5   25 o 357.307 17.947  159.813   15.432  175.456   26.502  151.788   18.982  362.539 30.563  344.319 22.966  18.21979       38.23036 
1 1 1 -11 5   26 o 74.173  26.171  6.6143    5.8348  0.0000    0.0000  6.6143    5.8348  ?       ?       74.173  26.171  0.000000       26.17063 
1 1 1 -11 5   27 o 184.851 16.528  43.090    7.2985  42.257    13.585  43.428    8.6534  172.120 33.899  183.909 19.801  -11.78918      39.25818 
1 1 1 -11 6   1  o 494.831 21.744  297.833   25.913  266.738   41.647  317.477   33.101  464.708 37.438  509.894 26.986  -45.18582      46.14998 
1 1 1 -11 6   2  o 431.055 16.173  225.279   16.800  238.763   22.047  206.605   25.945  443.185 20.662  411.269 26.268  31.91656       33.42054 
1 1 1 -11 6   3  o 830.780 46.075  854.687   92.051  854.687   92.051  0.0000    0.0000  830.780 46.075  ?       ?       0.000000       46.07503 
1 1 1 -11 6   4  o 938.805 44.526  1087.68   100.632 1255.71   142.391 920.010   142.238 1000.64 59.207  849.624 69.963  151.0142       91.65318 
1 1 1 -11 6   5  o 109.636 11.333  14.683    2.9565  17.847    4.2069  11.594    4.1558  120.571 14.760  96.229  18.561  24.34210       23.71392 
1 1 1 -11 6   6  o 626.444 30.347  479.075   45.760  0.0000    0.0000  479.075   45.760  ?       ?       626.444 30.347  0.000000       30.34698 
1 1 1 -11 6   7  o 360.035 15.906  157.181   13.792  152.403   19.443  162.020   19.567  353.648 22.896  364.762 22.326  -11.11359      31.97910 
1 1 1 -11 6   8  o 527.124 18.080  337.006   22.975  342.784   32.514  331.244   32.469  530.402 25.466  521.297 25.880  9.104858       36.30791 
1 1 1 -11 6   9  o 536.015 21.611  349.314   27.908  327.165   39.420  371.573   39.517  516.556 31.763  551.111 29.812  -34.55487      43.56158 
1 1 1 -11 6   10 o 675.040 32.556  558.935   52.900  558.935   52.900  0.0000    0.0000  675.040 32.556  ?       ?       0.000000       32.55606 
1 1 1 -11 6   11 o 99.392  18.674  12.371    4.3164  12.819    6.1014  11.923    6.1072  100.646 25.176  97.198  25.655  3.447517       35.94466 
1 1 1 -11 6   12 o 56.968  18.597  3.7867    2.9401  2.2440    3.8898  5.8426    4.4903  54.010  20.923  70.560  22.979  -16.54989      31.07747 
1 1 1 -11 6   13 o 66.977  24.339  4.4899    5.0862  0.0000    0.0000  4.4899    5.0862  ?       ?       66.977  24.339  0.000000       24.33862 
1 1 1 -11 6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 6   15 o 379.537 16.227  175.228   14.834  163.295   20.957  187.209   21.000  364.701 23.934  391.005 22.339  -26.30399      32.73973 
1 1 1 -11 6   16 o 420.667 32.576  220.937   32.826  220.937   32.826  0.0000    0.0000  420.667 32.576  ?       ?       0.000000       32.57578 
1 1 1 -11 6   17 o 151.977 10.843  28.127    3.9524  25.565    5.4084  31.064    5.7901  144.106 15.805  159.108 15.260  -15.00201      21.96950 
1 1 1 -11 6   18 o 387.065 21.022  184.407   19.571  199.851   27.915  169.479   27.446  399.518 29.142  366.734 31.298  32.78357       42.76457 
1 1 1 -11 6   19 o 127.343 19.153  20.322    5.7062  0.0000    0.0000  20.322    5.7062  ?       ?       127.343 19.153  0.000000       19.15331 
1 1 1 -11 6   20 o 355.364 13.468  154.165   11.533  145.731   16.527  162.171   16.102  343.164 20.036  362.728 18.448  -19.56369      27.23591 
1 1 1 -11 6   21 o 228.536 15.496  64.277    8.4992  66.092    12.644  62.781    11.480  229.105 23.178  223.885 21.503  5.220032       31.61616 
1 1 1 -11 6   22 o 163.326 19.946  33.581    7.7018  33.581    7.7018  0.0000    0.0000  163.326 19.946  ?       ?       0.000000       19.94577 
1 1 1 -11 6   23 o 177.839 12.231  38.844    5.2192  41.445    8.5878  37.320    6.5722  181.235 19.957  173.280 15.887  7.954681       25.50841 
1 1 1 -11 6   24 o 317.147 15.173  124.509   11.584  115.966   16.747  132.345   16.039  301.085 23.219  323.633 20.636  -22.54703      31.06375 
1 1 1 -11 6   25 o 310.255 21.206  122.632   15.789  0.0000    0.0000  122.632   15.789  ?       ?       310.255 21.206  0.000000       21.20641 
1 1 1 -11 6   26 o 157.458 14.219  30.949    5.3472  27.685    7.7161  33.966    7.4169  145.205 22.758  162.879 19.232  -17.67323      29.79599 
1 1 1 -11 6   27 o 45.567  19.789  -0.2503   4.0448  -3.9546   7.6526  1.1858    4.7647  55.207  25.319  53.125  22.211  2.082626       33.68114 
1 1 1 -11 7   1  o 287.818 13.602  100.416   9.4248  99.243    11.252  103.175   17.252  285.858 16.373  290.360 24.850  -4.502075      29.75862 
1 1 1 -11 7   2  o 159.430 15.240  31.034    5.7945  31.034    5.7945  0.0000    0.0000  159.430 15.240  ?       ?       0.000000       15.23962 
1 1 1 -11 7   3  o 185.644 14.187  41.926    6.3104  59.558    10.986  33.245    7.7089  220.680 20.869  164.462 19.814  56.21820       28.77699 
1 1 1 -11 7   4  o 598.268 23.661  435.066   34.108  433.019   41.321  439.443   60.423  595.865 28.809  596.824 42.207  -0.9581299     51.10172 
1 1 1 -11 7   5  o 785.625 37.446  756.899   70.819  0.0000    0.0000  756.899   70.819  ?       ?       785.625 37.446  0.000000       37.44613 
1 1 1 -11 7   6  o 209.120 15.163  53.189    7.6033  59.081    15.198  51.222    8.7813  218.324 29.594  204.881 17.934  13.44362       34.60413 
1 1 1 -11 7   7  o 412.787 14.764  206.439   14.690  204.120   20.736  208.776   20.812  409.687 21.036  414.369 20.871  -4.682068      29.63295 
1 1 1 -11 7   8  o 462.264 17.672  259.281   19.686  277.482   30.354  246.069   25.862  476.743 26.476  449.339 23.926  27.40369       35.68552 
1 1 1 -11 7   9  o 673.782 32.841  556.938   53.260  556.938   53.260  0.0000    0.0000  673.782 32.841  ?       ?       0.000000       32.84064 
1 1 1 -11 7   10 o 404.044 14.587  197.904   14.206  207.848   20.105  187.990   20.075  413.289 20.211  392.833 21.247  20.45645       29.32414 
1 1 1 -11 7   11 o 656.494 32.575  529.796   51.468  512.935   72.844  546.605   72.731  639.493 47.522  661.091 45.854  -21.59857      66.03714 
1 1 1 -11 7   12 o 268.373 18.818  87.874    12.115  0.0000    0.0000  87.874    12.115  ?       ?       268.373 18.818  0.000000       18.81839 
1 1 1 -11 7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 7   14 o 327.783 18.279  131.032   14.408  125.252   29.957  132.771   16.433  314.303 40.414  329.473 20.766  -15.16992      45.43681 
1 1 1 -11 7   15 o 567.889 33.198  401.676   45.316  401.676   45.316  0.0000    0.0000  567.889 33.198  ?       ?       0.000000       33.19770 
1 1 1 -11 7   16 o 353.435 14.406  152.005   12.267  140.634   16.050  167.977   19.022  338.741 19.711  369.828 21.396  -31.08737      29.09111 
1 1 1 -11 7   17 o 511.369 17.968  319.739   22.148  323.320   31.408  316.197   31.236  510.925 25.544  505.176 25.696  5.749573       36.23217 
1 1 1 -11 7   18 o 292.548 38.750  111.528   26.696  0.0000    0.0000  111.528   26.696  ?       ?       292.548 38.750  0.000000       38.74968 
1 1 1 -11 7   19 o 216.489 10.689  57.047    5.5693  53.641    7.8138  60.564    7.9400  208.923 15.604  222.234 14.885  -13.31126      21.56500 
1 1 1 -11 7   20 o 271.388 17.498  90.886    11.404  86.099    16.290  95.486    15.969  260.604 26.250  275.496 24.257  -14.89243      35.74115 
1 1 1 -11 7   21 o 219.933 23.805  61.297    12.439  61.297    12.439  0.0000    0.0000  219.933 23.805  ?       ?       0.000000       23.80546 
1 1 1 -11 7   22 o 303.546 15.805  113.759   11.543  115.183   13.760  110.377   21.206  304.032 18.838  290.255 30.729  13.77753       36.04356 
1 1 1 -11 7   23 f 148.832 16.981  27.796    5.9926  23.378    8.7490  31.702    8.2248  132.065 28.292  157.034 22.323  -24.96838      36.03818 
1 1 1 -11 7   24 o 196.081 23.261  49.685    10.797  0.0000    0.0000  49.685    10.797  ?       ?       196.081 23.261  0.000000       23.26084 
1 1 1 -11 7   25 o 180.681 14.078  40.597    6.0925  32.671    9.4756  46.182    7.9547  156.538 25.984  191.345 17.410  -34.80754      31.27727 
1 1 1 -11 7   26 o 266.793 15.871  89.122    10.176  86.853    17.971  90.193    12.346  252.110 30.121  266.102 19.350  -13.99155      35.80067 
1 1 1 -11 8   1  o 627.080 30.426  480.041   45.925  480.041   45.925  0.0000    0.0000  627.080 30.426  ?       ?       0.000000       30.42608 
1 1 1 -11 8   2  o 683.751 33.319  571.652   54.836  558.529   62.948  612.951   111.669 674.297 38.832  694.796 67.419  -20.49921      77.80265 
1 1 1 -11 8   3  o 211.958 13.275  54.534    6.7590  66.578    8.8535  37.709    10.464  234.046 15.761  174.381 25.620  59.66417       30.07923 
1 1 1 -11 8   4  o 976.584 32.858  1164.76   77.360  1270.32   109.495 1059.54   109.313 1014.94 44.797  924.743 49.140  90.19434       66.49409 
1 1 1 -11 8   5  o 554.024 26.783  374.127   35.717  0.0000    0.0000  374.127   35.717  ?       ?       554.024 26.783  0.000000       26.78274 
1 1 1 -11 8   6  o 501.495 25.771  306.612   31.097  303.186   43.946  310.048   44.009  496.105 36.957  501.818 36.577  -5.713318      51.99756 
1 1 1 -11 8   7  o 717.679 28.137  628.591   48.658  631.818   68.819  625.365   68.805  715.574 39.995  711.820 40.201  3.754089       56.70767 
1 1 1 -11 8   8  o 248.139 23.225  75.485    13.752  75.485    13.752  0.0000    0.0000  248.139 23.225  ?       ?       0.000000       23.22513 
1 1 1 -11 8   9  o 858.822 34.017  905.969   70.390  904.476   99.521  907.464   99.573  850.500 48.672  851.943 48.614  -1.442871      68.79129 
1 1 1 -11 8   10 o 223.461 10.984  60.531    5.9075  59.648    8.2309  61.469    8.4837  221.359 15.500  224.699 15.738  -3.339981      22.08926 
1 1 1 -11 8   11 o 358.824 27.940  158.322   24.014  0.0000    0.0000  158.322   24.014  ?       ?       358.824 27.940  0.000000       27.94022 
1 1 1 -11 8   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 8   13 o 488.665 25.325  292.929   29.776  305.066   42.176  280.868   42.043  494.948 35.533  474.195 37.017  20.75299       51.31133 
1 1 1 -11 8   14 o 406.116 17.167  200.923   16.794  196.169   20.538  210.517   29.174  400.282 21.329  412.108 29.518  -11.82587      36.41779 
1 1 1 -11 8   15 o 203.771 18.549  51.045    9.0253  52.882    10.766  46.704    16.553  206.714 21.907  189.764 37.461  16.94933       43.39617 
1 1 1 -11 8   16 o 79.920  17.299  8.0861    3.2407  7.1823    4.2471  9.3459    5.0139  75.703  21.959  85.797  23.512  -10.09380      32.17197 
1 1 1 -11 8   17 o 104.344 26.974  14.041    6.8443  9.6016    9.1558  19.664    10.304  92.460  32.768  122.748 33.734  -30.28803      47.02890 
1 1 1 -11 8   18 o 441.031 20.629  240.261   21.904  248.262   34.403  234.807   28.405  441.005 32.542  432.285 27.357  8.719574       42.51331 
1 1 1 -11 8   19 o 314.461 16.510  121.551   12.491  129.091   20.368  117.007   15.813  319.601 26.640  306.602 21.499  12.99887       34.23276 
1 1 1 -11 8   20 o 378.659 18.475  177.385   16.838  182.503   21.602  169.459   26.880  381.216 23.587  362.219 31.037  18.99680       38.98232 
1 1 1 -11 8   21 f 333.910 19.437  138.931   15.601  138.931   15.601  0.0000    0.0000  333.910 19.437  ?       ?       0.000000       19.43662 
1 1 1 -11 8   22 o 340.332 24.661  148.140   20.125  151.281   24.342  141.356   35.775  339.447 30.012  307.903 49.827  31.54376       58.16793 
1 1 1 -11 8   23 o 105.574 27.982  15.064    7.2461  0.0000    0.0000  15.064    7.2461  ?       ?       105.574 27.982  0.000000       27.98206 
1 1 1 -11 8   24 o 162.847 14.421  33.022    5.6109  40.294    9.5713  29.215    6.9258  176.121 23.064  151.218 19.419  24.90279       30.15009 
1 1 1 -11 8   25 o 200.841 15.758  50.546    7.5795  50.086    11.052  50.953    10.414  195.404 23.927  198.217 22.140  -2.812973      32.59845 
1 1 1 -11 9   1  o 1062.77 51.047  1399.95   130.593 1399.95   130.593 0.0000    0.0000  1062.77 51.047  ?       ?       0.000000       51.04690 
1 1 1 -11 9   2  o 421.431 15.233  215.149   15.473  268.675   22.069  163.395   21.700  470.518 19.470  366.015 24.702  104.5031       31.45266 
1 1 1 -11 9   3  o 639.519 25.016  497.552   38.550  469.255   68.121  510.882   46.757  615.288 46.196  646.948 30.018  -31.66028      55.09231 
1 1 1 -11 9   4  o 365.784 28.920  163.935   25.331  0.0000    0.0000  163.935   25.331  ?       ?       365.784 28.920  0.000000       28.92004 
1 1 1 -11 9   5  o 414.151 16.011  207.956   15.978  211.780   21.063  202.771   24.524  417.299 20.974  407.654 25.039  9.645294       32.66287 
1 1 1 -11 9   6  o 555.027 24.199  375.214   32.348  391.431   41.400  349.795   51.832  565.464 30.439  531.496 40.703  33.96783       50.82597 
1 1 1 -11 9   7  o 166.526 15.026  33.843    5.9760  33.843    5.9760  0.0000    0.0000  166.526 15.026  ?       ?       0.000000       15.02590 
1 1 1 -11 9   8  o 287.774 13.982  100.471   9.6848  101.430   13.730  99.522    13.663  288.416 19.839  285.664 19.936  2.751923       28.12553 
1 1 1 -11 9   9  o 780.093 38.592  752.635   72.456  725.497   102.425 779.818   102.510 755.588 56.559  784.924 54.433  -29.33563      78.49748 
1 1 1 -11 9   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 9   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 9   12 o 114.438 14.689  16.137    3.9649  13.503    5.7852  18.471    5.4448  103.133 23.728  121.794 19.149  -18.66016      30.49114 
1 1 1 -11 9   13 o 257.111 17.331  80.752    10.695  77.706    14.925  83.967    15.333  250.587 25.003  260.661 24.659  -10.07474      35.11732 
1 1 1 -11 9   14 o 65.758  23.466  4.5630    4.7027  4.5630    4.7027  0.0000    0.0000  65.758  23.466  ?       ?       0.000000       23.46557 
1 1 1 -11 9   15 o 188.492 13.310  43.359    6.0181  46.275    8.0645  39.694    9.0406  194.037 17.400  178.734 21.374  15.30299       27.56122 
1 1 1 -11 9   16 o 153.088 15.910  28.877    5.7947  28.057    6.3745  32.780    13.905  150.467 17.898  157.510 37.170  -7.043045      41.25515 
1 1 1 -11 9   17 o 94.585  24.976  11.521    5.7868  0.0000    0.0000  11.521    5.7868  ?       ?       94.585  24.976  0.000000       24.97638 
1 1 1 -11 9   18 o 346.727 15.518  147.345   12.957  153.626   18.417  141.190   18.231  351.501 21.810  336.574 22.567  14.92700       31.38392 
1 1 1 -11 9   19 o 88.323  18.281  9.9552    3.7696  11.494    5.0837  8.0757    5.6183  94.236  22.631  80.553  25.656  13.68233       34.21059 
1 1 1 -11 9   20 o 301.544 18.271  112.855   13.239  112.855   13.239  0.0000    0.0000  301.544 18.271  ?       ?       0.000000       18.27085 
1 1 1 -11 9   21 o 185.825 18.229  43.253    8.0727  43.608    11.110  42.857    11.750  183.380 25.808  180.800 27.808  2.580307       37.93848 
1 1 1 -11 9   22 o 72.991  26.338  6.0520    5.9427  10.608    8.8802  2.3566    7.9974  92.067  32.302  69.115  28.827  22.95155       43.29483 
1 1 1 -11 9   23 o 419.329 18.619  220.848   18.802  192.585   32.114  235.588   23.192  372.124 36.203  429.371 22.451  -57.24667      42.59986 
1 1 1 -11 9   24 o 182.191 16.381  41.723    7.1285  44.636    9.6648  38.246    10.557  185.658 21.989  169.009 26.762  16.64873       34.63720 
1 1 1 -11 10  1  o 407.260 22.147  201.785   21.693  261.100   30.836  143.660   30.525  462.483 27.744  340.556 37.760  121.9268       46.85696 
1 1 1 -11 10  2  o 629.548 25.860  482.567   39.221  457.332   47.512  536.546   69.487  611.356 32.305  658.684 43.948  -47.32782      54.54432 
1 1 1 -11 10  3  o 573.898 28.212  402.009   38.969  0.0000    0.0000  402.009   38.969  ?       ?       573.898 28.212  0.000000       28.21222 
1 1 1 -11 10  4  o 1160.42 45.117  1666.68   126.156 1583.60   178.320 1749.93   178.502 1115.05 66.544  1175.35 63.138  -60.29468      91.73051 
1 1 1 -11 10  5  o 254.868 11.854  78.718    7.2742  81.542    10.431  76.046    10.149  258.913 16.778  249.981 16.916  8.931610       23.82576 
1 1 1 -11 10  6  o 280.086 25.787  96.313    17.242  96.313    17.242  0.0000    0.0000  280.086 25.787  ?       ?       0.000000       25.78741 
1 1 1 -11 10  7  o 403.988 19.263  198.477   18.733  203.169   30.123  195.518   23.922  406.410 30.933  399.967 24.897  6.442200       39.70784 
1 1 1 -11 10  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 10  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 10  10 o 267.393 13.830  86.842    8.8977  127.721   15.556  66.966    10.847  323.480 20.018  233.941 19.379  89.53960       27.86157 
1 1 1 -11 10  11 o 537.276 19.982  351.888   25.874  368.872   34.196  329.143   39.573  548.303 25.906  515.680 31.943  32.62372       41.12747 
1 1 1 -11 10  12 o 286.584 18.589  100.406   12.792  92.385    17.978  108.631   18.205  272.726 27.688  296.496 25.686  -23.76993      37.76774 
1 1 1 -11 10  13 o 429.716 22.383  226.761   23.141  226.761   23.141  0.0000    0.0000  429.716 22.383  ?       ?       0.000000       22.38349 
1 1 1 -11 10  14 o 70.621  22.962  5.9373    4.4847  7.2870    5.7311  3.8054    7.2031  78.530  25.981  71.818  28.282  6.712051       38.40450 
1 1 1 -11 10  15 o 319.827 15.076  124.861   11.608  133.709   16.300  115.756   16.534  329.435 20.597  305.807 22.554  23.62817       30.54383 
1 1 1 -11 10  16 o 303.488 23.064  114.578   16.772  0.0000    0.0000  114.578   16.772  ?       ?       303.488 23.064  0.000000       23.06394 
1 1 1 -11 10  17 o 504.450 21.152  315.154   25.703  320.101   36.294  310.178   36.405  501.980 30.086  493.611 30.701  8.369934       42.98476 
1 1 1 -11 10  18 o 246.588 14.095  74.537    8.3559  80.072    11.580  68.524    12.070  254.054 19.017  233.983 21.611  20.07135       28.78676 
1 1 1 -11 10  19 o 158.185 17.846  31.256    6.6966  31.256    6.6966  0.0000    0.0000  158.185 17.846  ?       ?       0.000000       17.84631 
1 1 1 -11 10  20 o 203.783 17.632  51.782    8.5895  46.988    11.885  57.024    12.428  190.248 26.603  210.720 24.910  -20.47263      36.44475 
1 1 1 -11 10  21 o 288.349 14.403  102.622   9.9950  95.952    12.810  113.002   15.980  276.380 19.320  298.102 22.367  -21.72250      29.55577 
1 1 1 -11 10  22 o 406.487 34.924  226.625   33.941  0.0000    0.0000  226.625   33.941  ?       ?       406.487 34.924  0.000000       34.92423 
1 1 1 -11 10  23 o 84.571  25.835  9.4818    5.7605  9.5572    7.7048  9.3862    8.6745  86.569  30.108  87.395  31.781  -0.8264465     43.77784 
1 1 1 -11 11  1  o 391.661 15.557  185.955   14.681  198.795   22.757  176.802   19.214  403.924 23.437  381.218 20.957  22.70587       31.44055 
1 1 1 -11 11  2  o 351.993 22.314  151.018   18.864  0.0000    0.0000  151.018   18.864  ?       ?       351.993 22.314  0.000000       22.31353 
1 1 1 -11 11  3  o 217.926 14.855  57.748    7.7689  59.183    9.8135  55.338    12.716  220.180 18.636  211.803 25.372  8.376434       31.48082 
1 1 1 -11 11  4  o 424.765 16.656  218.900   17.048  212.509   22.377  227.738   26.317  417.673 22.272  431.856 25.353  -14.18234      33.74654 
1 1 1 -11 11  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 11  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 11  8  o 483.500 24.702  285.815   28.738  289.934   40.161  281.492   41.141  484.065 34.593  476.439 36.035  7.626526       49.95178 
1 1 1 -11 11  9  o 441.583 26.436  239.301   28.054  0.0000    0.0000  239.301   28.054  ?       ?       441.583 26.436  0.000000       26.43633 
1 1 1 -11 11  10 o 225.973 16.766  62.351    9.0816  58.626    13.039  65.861    12.656  217.468 25.307  231.158 22.983  -13.69019      34.18579 
1 1 1 -11 11  11 o 297.149 13.826  107.331   9.8914  107.236   14.789  107.409   13.305  295.714 20.849  296.409 18.688  -0.6943665     27.99881 
1 1 1 -11 11  12 o 522.352 30.542  339.471   38.348  339.471   38.348  0.0000    0.0000  522.352 30.542  ?       ?       0.000000       30.54240 
1 1 1 -11 11  13 o 237.012 13.986  68.492    7.9670  55.884    10.895  82.981    11.680  212.463 21.538  259.996 18.733  -47.53325      28.54496 
1 1 1 -11 11  14 f 379.766 17.086  176.453   15.625  177.736   21.966  175.139   22.230  378.642 24.155  375.652 24.648  2.989441       34.51079 
1 1 1 -11 11  15 o 395.801 27.548  196.662   26.159  0.0000    0.0000  196.662   26.159  ?       ?       395.801 27.548  0.000000       27.54796 
1 1 1 -11 11  16 o 364.211 16.414  162.746   14.396  157.791   20.180  167.881   20.542  355.554 23.643  366.957 23.308  -11.40338      33.20004 
1 1 1 -11 11  17 o 203.269 13.890  50.688    6.7756  48.954    9.2911  52.658    9.9023  198.154 19.682  205.398 20.231  -7.244644      28.22537 
1 1 1 -11 11  18 o 82.951  24.130  8.8408    5.1217  8.8408    5.1217  0.0000    0.0000  82.951  24.130  ?       ?       0.000000       24.13017 
1 1 1 -11 11  19 o 55.066  22.194  1.9193    4.5380  6.2731    6.2835  -2.8273   6.5608  75.001  27.080  53.342  24.061  21.65827       36.22523 
1 1 1 -11 11  20 o 414.175 15.637  212.122   15.608  203.798   22.060  220.466   22.085  400.541 22.908  417.450 21.991  -16.90918      31.75540 
1 1 1 -11 11  21 o 88.388  29.308  10.071    7.2916  0.0000    0.0000  10.071    7.2916  ?       ?       88.388  29.308  0.000000       29.30816 
1 1 1 -11 11  22 o 236.296 16.296  69.828    9.2394  63.362    11.795  80.097    14.865  221.693 22.341  247.386 25.242  -25.69316      33.70868 
1 1 1 -11 11  23 o 371.663 16.325  172.599   14.612  167.679   22.660  176.101   19.118  356.625 26.508  370.915 21.441  -14.29013      34.09422 
1 1 1 -11 12  1  o 884.831 42.736  968.251   91.022  0.0000    0.0000  968.251   91.022  ?       ?       884.831 42.736  0.000000       42.73581 
1 1 1 -11 12  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 12  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 12  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -11 12  5  f 384.639 24.121  180.814   22.286  180.814   22.286  0.0000    0.0000  384.639 24.121  ?       ?       0.000000       24.12053 
1 1 1 -11 12  6  o 946.355 46.664  1121.00   106.286 1020.41   150.195 1221.91   150.429 882.373 71.107  972.738 64.418  -90.36493      95.94749 
1 1 1 -11 12  7  o 310.788 15.880  117.410   11.875  127.839   17.149  107.800   16.461  323.318 22.103  296.570 23.175  26.74759       32.02492 
1 1 1 -11 12  8  o 254.175 20.634  79.141    12.553  0.0000    0.0000  79.141    12.553  ?       ?       254.175 20.634  0.000000       20.63439 
1 1 1 -11 12  9  o 245.346 17.731  73.550    10.432  78.053    15.142  69.483    14.392  251.261 25.307  236.866 25.572  14.39478       35.97723 
1 1 1 -11 12  10 o 274.499 12.224  91.490    8.0804  91.475    11.438  91.504    11.417  273.660 17.402  273.711 17.367  -0.5029297E-01 24.58566 
1 1 1 -11 12  11 o 173.837 21.669  37.536    8.8971  37.536    8.8971  0.0000    0.0000  173.837 21.669  ?       ?       0.000000       21.66871 
1 1 1 -11 12  12 o 105.705 19.802  14.097    4.8676  10.247    6.2782  19.901    7.7072  90.330  26.835  124.668 26.429  -34.33768      37.66427 
1 1 1 -11 12  13 o 106.149 22.724  14.390    5.6479  9.6456    7.4980  20.612    8.5867  89.652  29.720  126.208 28.817  -36.55589      41.39663 
1 1 1 -11 12  14 o 165.225 23.845  34.464    9.2365  0.0000    0.0000  34.464    9.2365  ?       ?       165.225 23.845  0.000000       23.84451 
1 1 1 -11 12  15 o 258.224 13.644  81.506    8.4757  89.266    11.823  73.302    12.156  268.961 18.318  242.774 20.945  26.18729       27.82528 
1 1 1 -11 12  16 f 87.599  21.485  9.8877    4.5086  12.436    6.0172  6.6254    6.8079  97.816  25.294  77.978  28.183  19.83830       37.86919 
1 1 1 -11 12  17 o 159.773 21.301  32.281    8.0119  32.281    8.0119  0.0000    0.0000  159.773 21.301  ?       ?       0.000000       21.30082 
1 1 1 -11 12  18 o 156.361 16.166  30.428    6.0144  33.293    8.6215  27.712    8.3944  161.381 22.760  146.288 24.644  15.09363       33.54557 
1 1 1 -11 12  19 f 118.899 16.241  17.776    4.5402  21.867    7.0177  14.831    5.9543  129.696 23.267  106.186 23.815  23.50964       33.29433 
1 1 1 -11 12  20 o 212.591 26.072  59.007    13.101  0.0000    0.0000  59.007    13.101  ?       ?       212.591 26.072  0.000000       26.07201 
1 1 1 -11 12  21 o 71.821  21.400  6.6765    3.9880  4.5098    5.6223  8.8706    5.6576  66.740  25.330  82.322  25.683  -15.58209      36.07246 
1 1 1 -11 12  22 o 194.701 18.241  47.983    8.4746  48.189    12.237  47.793    11.748  189.800 27.506  189.742 26.356  0.5778503E-01  38.09488 
1 1 1 -11 13  1  o 252.698 14.531  77.550    8.8276  75.352    12.336  79.858    12.637  248.286 20.771  255.669 20.649  -7.383224      29.28848 
1 1 1 -11 13  2  f 224.096 13.889  61.013    7.4773  59.789    10.648  62.204    10.503  221.031 20.176  225.590 19.475  -4.558685      28.04160 
1 1 1 -11 13  3  o 450.984 24.310  248.320   26.371  244.056   37.225  252.615   37.364  444.410 34.977  452.328 34.475  -7.917694      49.11113 
1 1 1 -11 13  4  o 808.905 45.610  817.602   88.710  817.602   88.710  0.0000    0.0000  808.905 45.610  ?       ?       0.000000       45.60952 
1 1 1 -11 13  5  o 583.588 30.028  418.358   42.164  438.972   59.593  397.693   59.666  593.053 41.891  563.285 44.230  29.76837       60.91917 
1 1 1 -11 13  6  o 392.797 17.718  187.695   16.759  185.173   24.020  190.088   23.393  388.479 25.756  393.870 24.726  -5.390564      35.70380 
1 1 1 -11 13  7  o 209.814 19.768  54.033    9.8953  0.0000    0.0000  54.033    9.8953  ?       ?       209.814 19.768  0.000000       19.76804 
1 1 1 -11 13  8  o 200.820 16.531  49.322    7.9436  55.494    13.020  45.663    10.026  211.189 26.091  192.182 22.004  19.00708       34.13123 
1 1 1 -11 13  9  o 228.060 12.464  63.234    6.8362  70.454    10.184  57.313    9.2232  239.933 17.705  216.251 17.824  23.68202       25.12345 
1 1 1 -11 13  10 o 171.486 24.020  36.788    9.6722  36.788    9.6722  0.0000    0.0000  171.486 24.020  ?       ?       0.000000       24.02021 
1 1 1 -11 13  11 o 176.279 14.256  38.020    6.0151  35.880    7.9339  40.914    9.2247  170.162 19.675  181.432 21.476  -11.27034      29.12569 
1 1 1 -11 13  12 o 102.137 22.157  13.322    5.3062  23.346    7.5961  3.7697    7.4153  135.578 24.090  72.247  28.619  63.33163       37.40794 
1 1 1 -11 13  13 o 235.915 21.264  69.140    11.981  0.0000    0.0000  69.140    11.981  ?       ?       235.915 21.264  0.000000       21.26433 
1 1 1 -11 13  14 o 48.214  20.530  0.1085    4.1932  -6.2478   5.4056  9.7122    6.6445  42.111  19.945  88.195  27.878  -46.08443      34.27832 
1 1 1 -11 13  15 o 258.746 16.270  82.414    10.112  75.263    13.309  92.177    15.553  244.943 22.767  270.700 24.048  -25.75653      33.11597 
1 1 1 -11 13  16 o 299.540 21.384  112.231   15.362  112.231   15.362  0.0000    0.0000  299.540 21.384  ?       ?       0.000000       21.38354 
1 1 1 -11 13  17 o 203.429 16.451  51.337    8.0107  45.105    10.517  59.947    12.363  187.877 23.715  216.800 24.023  -28.92332      33.75621 
1 1 1 -11 13  18 o 89.168  21.315  10.372    4.5261  13.362    6.6073  7.7280    6.2127  100.205 26.794  79.484  27.059  20.72110       38.08013 
1 1 1 -11 13  19 o 132.324 28.781  23.620    8.9321  0.0000    0.0000  23.620    8.9321  ?       ?       132.324 28.781  0.000000       28.78104 
1 1 1 -11 13  20 o 191.860 13.990  45.647    6.4354  38.985    9.1550  52.155    9.0480  173.665 22.353  203.122 18.659  -29.45625      29.11777 
1 1 1 -11 13  21 o 298.984 19.991  113.496   14.347  105.394   20.016  122.056   20.574  279.582 30.130  302.655 28.493  -23.07266      41.46839 
1 1 1 -11 14  1  o 442.972 19.069  238.560   20.345  249.811   28.653  227.120   28.893  451.874 26.379  430.433 27.955  21.44116       38.43619 
1 1 1 -11 14  2  o 320.532 17.538  124.976   13.520  124.168   21.815  125.480   17.227  317.450 28.776  320.408 22.412  -2.958374      36.47405 
1 1 1 -11 14  3  o 199.941 24.500  49.438    11.579  49.438    11.579  0.0000    0.0000  199.941 24.500  ?       ?       0.000000       24.49992 
1 1 1 -11 14  4  o 496.208 20.383  299.921   24.367  309.631   34.426  290.173   34.493  502.050 28.520  485.655 29.559  16.39471       41.07474 
1 1 1 -11 14  5  o 245.437 18.295  73.596    10.763  60.747    15.220  86.451    15.222  220.631 29.296  265.046 24.051  -44.41492      37.90411 
1 1 1 -11 14  6  f 140.601 22.559  24.718    7.3988  0.0000    0.0000  24.718    7.3988  ?       ?       140.601 22.559  0.000000       22.55950 
1 1 1 -11 14  7  o 174.107 16.854  37.191    6.9956  35.003    11.721  38.402    8.7189  165.926 30.378  176.198 20.903  -10.27173      36.87551 
1 1 1 -11 14  8  o 397.116 15.385  191.929   14.722  202.757   21.073  181.606   20.575  406.611 21.544  384.552 22.257  22.05908       30.97606 
1 1 1 -11 14  9  o 340.256 22.817  142.688   18.635  142.688   18.635  0.0000    0.0000  340.256 22.817  ?       ?       0.000000       22.81654 
1 1 1 -11 14  10 o 409.947 23.297  207.522   22.963  216.363   32.349  198.543   32.601  414.240 32.609  395.733 34.466  18.50644       47.44748 
1 1 1 -11 14  11 o 176.607 15.927  38.352    6.7180  34.564    9.4654  42.197    9.5365  165.505 24.422  183.892 21.911  -18.38733      32.81039 
1 1 1 -11 14  12 o 158.173 25.977  31.910    9.5756  0.0000    0.0000  31.910    9.5756  ?       ?       158.173 25.977  0.000000       25.97680 
1 1 1 -11 14  13 o 164.616 17.700  33.624    6.9240  37.233    9.0422  28.507    10.766  172.028 22.296  147.366 31.231  24.66139       38.37312 
1 1 1 -11 14  14 o 54.928  23.973  -0.8686   5.9978  -0.2596   7.9832  -1.6578   9.0881  64.714  27.953  66.400  29.228  -1.686050      40.44378 
1 1 1 -11 14  15 o 147.597 19.271  27.388    6.7030  23.029    7.6928  41.133    13.660  133.417 24.796  175.577 33.447  -42.15948      41.63544 
1 1 1 -11 14  16 o 222.149 22.460  62.504    11.880  66.155    13.978  53.000    22.549  226.859 25.990  188.798 49.037  38.06087       55.49897 
1 1 1 -11 14  17 o 101.079 24.396  13.478    5.8847  14.540    7.5538  11.839    9.3858  104.159 28.983  96.615  33.248  7.544411       44.10725 
1 1 1 -11 14  18 o 116.241 35.107  18.746    10.679  0.0000    0.0000  18.746    10.679  ?       ?       116.241 35.107  0.000000       35.10731 
1 1 1 -11 14  19 f 243.253 16.295  73.850    9.5144  85.289    15.649  67.141    11.984  255.506 25.718  228.860 21.958  26.64629       33.81704 
1 1 1 -11 14  20 o 58.446  22.408  3.2089    4.4288  0.2769    6.0342  6.6324    6.5205  56.708  24.397  75.709  27.551  -19.00053      36.80054 
1 1 1 -11 15  1  f 352.223 16.338  150.744   13.855  164.867   19.706  136.939   19.483  367.377 22.324  334.308 24.306  33.06842       33.00199 
1 1 1 -11 15  2  o 207.160 25.858  53.205    12.652  53.205    12.652  0.0000    0.0000  207.160 25.858  ?       ?       0.000000       25.85830 
1 1 1 -11 15  3  o 355.820 17.778  154.157   15.223  164.638   19.450  137.584   24.458  366.913 22.060  333.184 30.753  33.72919       37.84634 
1 1 1 -11 15  4  o 223.508 15.317  60.890    8.2152  54.038    12.960  65.493    10.622  208.438 26.342  231.226 19.200  -22.78806      32.59671 
1 1 1 -11 15  5  o 800.664 61.154  847.729   117.316 0.0000    0.0000  847.729   117.316 ?       ?       800.664 61.154  0.000000       61.15401 
1 1 1 -11 15  6  o 158.958 16.151  31.026    6.1124  25.783    9.2772  35.048    8.1253  142.299 28.002  168.256 20.420  -25.95657      34.65678 
1 1 1 -11 15  7  o 254.826 17.512  79.471    10.708  111.877   17.677  60.688    13.458  300.771 24.558  220.628 25.750  80.14279       35.58356 
1 1 1 -11 15  8  o 211.806 19.070  55.246    9.6470  55.246    9.6470  0.0000    0.0000  211.806 19.070  ?       ?       0.000000       19.06973 
1 1 1 -11 15  9  o 328.245 20.339  132.620   16.038  136.385   18.138  119.128   34.338  332.089 22.761  297.451 49.559  34.63837       54.53608 
1 1 1 -11 15  10 o 280.603 14.932  96.244    10.079  95.178    14.256  97.309    14.252  277.215 21.468  280.401 21.211  -3.186157      30.17923 
1 1 1 -11 15  11 o 253.909 22.849  80.413    13.857  0.0000    0.0000  80.413    13.857  ?       ?       253.909 22.849  0.000000       22.84930 
1 1 1 -11 15  12 o 237.141 13.611  68.791    7.7599  59.888    10.483  79.583    11.542  219.495 20.002  253.603 18.989  -34.10753      27.58001 
1 1 1 -11 15  13 o 105.866 24.236  14.545    6.0604  14.291    7.7452  14.945    9.7328  104.476 29.448  107.370 33.714  -2.894638      44.76409 
1 1 1 -11 15  14 o 141.181 20.328  25.214    6.7292  35.158    9.6053  15.629    9.4301  165.548 24.795  108.788 33.019  56.76030       41.29248 
1 1 1 -11 15  15 o 178.568 22.773  40.645    9.5944  40.645    9.5944  0.0000    0.0000  178.568 22.773  ?       ?       0.000000       22.77276 
1 1 1 -11 15  16 o 122.656 22.339  19.486    6.3713  20.459    8.8051  18.417    9.2307  123.052 29.930  116.282 31.917  6.770065       43.75517 
1 1 1 -11 15  17 o 226.157 23.797  65.773    12.798  0.0000    0.0000  65.773    12.798  ?       ?       226.157 23.797  0.000000       23.79667 
1 1 1 -11 15  18 o 200.846 18.732  50.965    8.9783  57.165    11.597  41.690    14.185  210.390 23.218  172.116 35.321  38.27400       42.26880 
1 1 1 -11 16  1  o 283.577 20.683  98.414    14.062  98.414    14.062  0.0000    0.0000  283.577 20.683  ?       ?       0.000000       20.68266 
1 1 1 -11 16  2  o 128.841 19.637  20.657    5.9153  18.846    8.9431  22.066    7.8870  121.383 30.546  132.075 25.660  -10.69217      39.89342 
1 1 1 -11 16  3  o 166.039 16.968  33.852    6.7062  33.440    8.5871  34.495    10.737  164.021 22.259  165.362 27.886  -1.340744      35.68064 
1 1 1 -11 16  4  o 258.555 20.424  82.081    12.645  0.0000    0.0000  82.081    12.645  ?       ?       258.555 20.424  0.000000       20.42395 
1 1 1 -11 16  5  o 419.981 20.262  215.945   20.483  224.127   26.169  203.003   32.912  426.138 25.554  401.974 34.239  24.16403       42.72401 
1 1 1 -11 16  6  o 251.249 15.988  77.133    9.6474  69.311    15.610  81.966    12.271  235.117 28.053  258.212 19.837  -23.09518      34.35854 
1 1 1 -11 16  7  o 103.727 26.201  13.817    6.5622  11.245    9.2773  16.393    9.2835  97.543  33.068  112.951 32.376  -15.40785      46.27808 
1 1 1 -11 16  8  o 271.784 18.385  90.798    11.992  90.798    11.992  0.0000    0.0000  271.784 18.385  ?       ?       0.000000       18.38481 
1 1 1 -11 16  9  o 110.407 23.389  15.624    6.0401  21.763    8.0154  7.5568    9.1883  130.015 26.437  86.899  32.511  43.11630       41.90344 
1 1 1 -11 16  10 o 190.956 18.350  45.157    8.3555  52.561    17.122  42.842    9.5727  199.279 36.950  184.975 21.858  14.30367       42.93055 
1 1 1 -11 16  11 o 257.987 23.094  83.361    14.232  0.0000    0.0000  83.361    14.232  ?       ?       257.987 23.094  0.000000       23.09391 
1 1 1 -11 16  12 o 257.527 13.199  81.146    8.1790  85.924    10.770  74.637    12.572  263.871 16.996  244.221 21.543  19.65022       27.44054 
1 1 1 -11 16  13 o 334.254 21.022  139.645   16.879  149.268   23.495  129.383   24.264  340.601 28.843  314.425 32.428  26.17584       43.39963 
1 1 1 -11 16  14 f 125.159 23.244  20.293    6.7649  20.293    6.7649  0.0000    0.0000  125.159 23.244  ?       ?       0.000000       23.24372 
1 1 1 -11 16  15 o 185.091 19.517  43.190    8.5900  51.632    11.378  32.004    13.098  200.493 23.983  151.443 36.298  49.04941       43.50554 
1 1 1 -11 16  16 o 48.390  23.030  -8.4994   7.3795  2.4414    13.700  -12.9710  8.7587  85.399  36.752  49.434  23.926  35.96568       43.85357 
1 1 1 -11 16  17 o 130.283 23.933  22.329    7.2503  28.710    8.3403  2.5905    14.669  148.017 24.173  87.248  37.790  60.76895       44.85967 
1 1 1 -11 17  1  o 415.191 18.383  210.232   18.381  220.919   25.994  199.546   25.994  423.655 25.533  402.125 26.930  21.53003       37.11051 
1 1 1 -11 17  2  o 169.205 13.998  34.975    5.6670  39.058    8.0589  30.981    7.9705  178.031 19.045  157.839 21.473  20.19121       28.70210 
1 1 1 -11 17  3  o 161.671 23.557  32.694    8.9245  0.0000    0.0000  32.694    8.9245  ?       ?       161.671 23.557  0.000000       23.55725 
1 1 1 -11 17  4  o 210.561 13.437  54.041    6.7949  47.018    9.6147  61.049    9.6042  194.977 20.744  223.040 17.989  -28.06329      27.45700 
1 1 1 -11 17  5  o 235.082 19.137  67.996    10.767  56.381    15.228  79.611    15.227  210.626 30.861  252.809 25.287  -42.18285      39.89847 
1 1 1 -11 17  6  o 568.704 23.760  399.737   32.550  402.155   45.852  397.281   46.216  563.736 33.846  559.910 34.355  3.825989       48.22658 
1 1 1 -11 17  7  o 125.284 32.131  20.538    9.7644  20.538    9.7644  0.0000    0.0000  125.284 32.131  ?       ?       0.000000       32.13091 
1 1 1 -11 17  8  o 563.698 20.189  391.551   27.431  395.222   38.715  387.851   38.873  560.558 28.703  554.972 29.115  5.586304       40.88433 
1 1 1 -11 17  9  o 102.827 24.875  13.686    6.1073  14.258    8.2265  12.983    9.1157  104.897 30.601  101.554 32.714  3.343575       44.79544 
1 1 1 -11 17  10 o 67.454  27.618  2.4157    7.1580  0.0000    0.0000  2.4157    7.1580  ?       ?       67.454  27.618  0.000000       27.61782 
1 1 1 -11 17  11 o 161.973 18.687  32.791    7.1736  38.399    10.182  27.264    10.109  173.254 25.070  143.715 30.101  29.53957       39.17376 
1 1 1 -11 17  12 o 54.917  21.822  2.1377    4.3242  1.4893    5.6448  3.0588    6.7274  58.787  24.344  67.133  27.034  -8.345711      36.37951 
1 1 1 -11 17  13 f 53.847  24.187  -2.5103   6.5512  -2.5103   6.5512  0.0000    0.0000  53.847  24.187  ?       ?       0.000000       24.18694 
1 1 1 -11 17  14 o 251.494 13.807  77.891    8.3507  72.827    10.966  84.883    12.884  241.032 18.998  259.426 20.744  -18.39371      28.12900 
1 1 1 -11 17  15 o 88.634  27.169  10.322    6.3636  10.310    7.8870  10.343    10.772  89.936  30.489  94.094  35.202  -4.158867      46.56995 
1 1 1 -11 17  16 f 211.554 20.657  56.977    10.416  79.981    18.475  46.258    12.612  242.613 32.348  185.822 29.064  56.79094       43.48688 
1 1 1 -11 18  1  o 729.276 32.758  663.707   57.529  672.514   91.831  658.018   73.807  714.956 53.592  717.948 42.776  -2.992798      68.57017 
1 1 1 -11 18  2  o 48.890  22.255  -3.5002   5.7692  -3.8428   10.031  -3.3308   7.0524  67.333  30.110  55.580  25.019  11.75256       39.14836 
1 1 1 -11 18  3  o 226.875 21.557  63.686    11.666  67.733    20.071  61.622    14.336  228.681 37.665  221.489 27.393  7.192413       46.57271 
1 1 1 -11 18  4  o 146.429 16.122  26.449    5.6052  30.123    8.3208  23.396    7.5842  154.825 22.955  135.823 24.007  19.00171       33.21527 
1 1 1 -11 18  5  o 385.116 22.215  183.384   20.567  182.090   23.535  187.566   42.306  382.249 25.651  374.062 47.948  8.186829       54.37847 
1 1 1 -11 18  6  o 266.415 21.945  88.147    13.990  88.147    13.990  0.0000    0.0000  266.415 21.945  ?       ?       0.000000       21.94502 
1 1 1 -11 18  7  o 122.244 25.494  19.272    7.2800  16.150    9.6432  23.409    11.101  111.553 33.287  132.883 34.353  -21.33077      47.83451 
1 1 1 -11 18  8  o 412.696 18.719  210.012   18.602  227.027   26.461  193.386   26.156  425.094 25.906  391.002 27.892  34.09195       38.06677 
1 1 1 -11 18  9  o 120.126 30.402  19.091    8.8231  0.0000    0.0000  19.091    8.8231  ?       ?       120.126 30.402  0.000000       30.40193 
1 1 1 -11 18  10 o 128.671 19.193  20.903    5.7801  17.377    8.3053  24.214    8.0494  114.428 29.780  136.721 25.319  -22.29263      39.08849 
1 1 1 -11 18  11 o 136.511 22.065  23.858    7.0241  18.649    9.5546  29.984    10.362  117.606 32.547  150.420 29.587  -32.81398      43.98561 
1 1 1 -11 18  12 o 366.016 21.597  168.633   18.999  168.633   18.999  0.0000    0.0000  366.016 21.597  ?       ?       0.000000       21.59668 
1 1 1 -11 18  13 o 162.966 19.707  33.628    7.5963  27.086    10.335  41.314    11.203  141.294 31.138  177.548 26.984  -36.25346      41.20370 
1 1 1 -11 18  14 o 194.294 13.070  46.564    6.0950  44.884    8.2905  48.541    8.9913  188.768 18.426  196.009 19.249  -7.240189      26.64618 
1 1 1 -11 18  15 o 152.694 35.473  32.939    12.827  0.0000    0.0000  32.939    12.827  ?       ?       152.694 35.473  0.000000       35.47343 
1 1 1 -11 19  1  o 185.168 13.858  41.906    6.1500  40.327    8.7364  43.457    8.6591  180.314 20.428  187.498 19.410  -7.184021      28.17884 
1 1 1 -11 19  2  o 248.147 22.876  76.466    13.551  0.0000    0.0000  76.466    13.551  ?       ?       248.147 22.876  0.000000       22.87619 
1 1 1 -11 19  3  o 452.525 20.077  251.932   21.879  275.170   31.000  228.868   30.884  469.178 27.489  426.223 30.210  42.95496       40.84428 
1 1 1 -11 19  4  o 115.451 26.405  17.231    7.1995  22.960    8.8080  5.6970    12.497  133.155 28.274  91.152  36.797  42.00319       46.40508 
1 1 1 -11 19  5  o 234.522 27.856  69.785    15.464  69.785    15.464  0.0000    0.0000  234.522 27.856  ?       ?       0.000000       27.85625 
1 1 1 -11 19  6  o 242.487 14.044  71.966    8.1864  63.761    10.580  84.209    12.924  226.722 19.518  260.351 20.732  -33.62926      28.47426 
1 1 1 -11 19  7  o 196.697 18.009  47.973    8.4570  44.070    10.287  56.112    14.855  186.785 23.318  208.132 30.465  -21.34702      38.36460 
1 1 1 -11 19  8  o 208.157 24.915  55.092    12.272  0.0000    0.0000  55.092    12.272  ?       ?       208.157 24.915  0.000000       24.91487 
1 1 1 -11 19  9  o 184.907 20.347  42.972    8.9331  38.036    12.558  48.028    12.710  169.113 31.929  192.316 28.213  -23.20300      42.60791 
1 1 1 -11 19  10 o 204.801 14.450  51.723    7.0989  48.710    9.6232  55.319    10.515  196.598 20.580  209.420 21.083  -12.82220      29.46218 
1 1 1 -11 19  11 o 267.343 28.636  93.209    18.195  93.209    18.195  0.0000    0.0000  267.343 28.636  ?       ?       0.000000       28.63616 
1 1 1 -11 19  12 o 266.219 13.626  87.272    8.7288  86.496    12.088  88.118    12.618  262.505 19.206  264.597 19.899  -2.092102      27.65573 
1 1 1 -11 19  13 o 150.973 20.735  29.182    7.3582  30.226    10.011  27.955    10.851  150.055 28.681  142.379 32.311  7.675339       43.20428 
1 1 1 -11 20  1  o 211.629 28.057  56.785    13.982  0.0000    0.0000  56.785    13.982  ?       ?       211.629 28.057  0.000000       28.05736 
1 1 1 -11 20  2  o 357.458 18.941  157.224   16.288  142.050   25.890  167.164   20.954  333.587 32.561  366.633 23.802  -33.04572      40.33278 
1 1 1 -11 20  3  o 405.569 21.080  203.436   20.569  193.216   26.036  220.406   33.551  391.828 27.702  414.570 33.815  -22.74188      43.71332 
1 1 1 -11 20  4  o 224.312 21.803  62.820    11.659  62.820    11.659  0.0000    0.0000  224.312 21.803  ?       ?       0.000000       21.80313 
1 1 1 -11 20  5  o 112.043 24.670  16.259    6.4924  16.339    7.8679  16.088    11.494  111.592 28.957  112.112 36.780  -0.5196457     46.81096 
1 1 1 -11 20  6  o 171.938 22.239  37.349    9.0152  28.821    11.630  50.190    14.270  146.758 33.557  195.977 31.207  -49.21938      45.82471 
1 1 1 -11 20  7  o 119.213 33.497  19.074    10.038  0.0000    0.0000  19.074    10.038  ?       ?       119.213 33.497  0.000000       33.49683 
1 1 1 -11 20  8  o 275.568 17.520  94.182    11.596  102.640   14.383  78.480    19.598  286.102 20.970  242.399 34.458  43.70264       40.33731 
1 1 1 -11 20  9  o 260.668 16.044  84.065    10.047  94.665    14.229  73.524    14.190  273.992 21.688  239.635 24.889  34.35750       33.01221 
1 1 1 -11 20  10 o 55.979  24.999  -2.1291   6.8900  -2.1291   6.8900  0.0000    0.0000  55.979  24.999  ?       ?       0.000000       24.99925 
1 1 1 -11 20  11 o 210.136 15.638  54.863    7.8768  47.847    11.125  61.916    11.154  192.216 24.531  220.777 21.187  -28.56139      32.41366 
1 1 1 -11 20  12 o 156.229 21.459  31.337    7.8803  25.477    10.867  37.835    11.444  135.268 33.463  167.970 29.284  -32.70178      44.46769 
1 1 1 -11 21  1  o 151.774 15.843  28.454    5.7196  31.608    8.1523  25.396    8.0267  158.518 21.885  141.076 24.453  17.44206       32.81630 
1 1 1 -11 21  2  o 310.605 16.557  118.510   12.371  130.466   17.549  106.702   17.441  323.572 22.607  291.432 25.031  32.14017       33.72864 
1 1 1 -11 21  3  o 126.740 31.951  21.301    9.7724  21.301    9.7724  0.0000    0.0000  126.740 31.951  ?       ?       0.000000       31.95149 
1 1 1 -11 21  4  o 73.972  26.868  5.8748    6.1975  5.3426    7.6331  6.9043    10.616  76.382  29.384  87.974  34.428  -11.59159      45.26231 
1 1 1 -11 21  5  o 103.293 27.527  14.024    6.9884  16.975    8.5760  8.1921    12.056  113.032 30.658  93.658  36.678  19.37379       47.80333 
1 1 1 -11 21  6  o 198.358 24.823  50.342    11.628  0.0000    0.0000  50.342    11.628  ?       ?       198.358 24.823  0.000000       24.82260 
1 1 1 -11 21  7  o 130.411 24.885  22.170    7.5491  22.921    9.4071  20.812    12.652  130.669 30.395  123.172 38.405  7.496956       48.97718 
1 1 1 -11 21  8  o 282.458 16.514  98.875    11.212  99.790    15.193  97.780    16.615  280.627 22.616  276.219 25.192  4.408447       33.85416 
1 1 1 -11 21  9  o 146.758 23.664  27.941    8.0994  27.941    8.0994  0.0000    0.0000  146.758 23.664  ?       ?       0.000000       23.66431 
1 1 1 -11 21  10 o 195.004 20.251  48.215    9.3952  41.965    12.651  55.901    14.030  176.420 30.823  205.205 29.137  -28.78456      42.41511 
1 1 1 -11 22  1  o 95.211  26.737  11.745    6.3972  21.557    9.0341  1.8774    9.0600  127.900 29.811  72.939  30.571  54.96086       42.69952 
1 1 1 -11 22  2  o 343.723 31.370  152.631   25.745  152.631   25.745  0.0000    0.0000  343.723 31.370  ?       ?       0.000000       31.37001 
1 1 1 -11 22  3  o 311.724 17.137  120.017   12.847  113.077   17.503  128.124   18.916  299.065 24.455  318.240 24.816  -19.17477      34.84111 
1 1 1 -11 22  4  o 264.509 16.587  86.510    10.539  87.682    13.962  84.957    16.068  263.905 22.117  257.641 26.197  6.264740       34.28464 
1 1 1 -11 22  5  o 212.800 26.663  58.472    13.398  0.0000    0.0000  58.472    13.398  ?       ?       212.800 26.663  0.000000       26.66299 
1 1 1 -11 22  6  o 200.100 20.460  50.493    9.7448  66.012    12.878  29.702    14.906  227.432 23.807  144.469 40.898  82.96303       47.32197 
1 1 1 -11 22  7  o 183.997 16.917  42.255    7.4306  29.780    9.9895  57.707    11.118  149.504 28.720  213.051 21.928  -63.54691      36.13401 
1 1 1 -11 22  8  o 70.215  27.650  4.2383    6.8845  4.2383    6.8845  0.0000    0.0000  70.215  27.650  ?       ?       0.000000       27.64978 
1 1 1 -11 22  9  o 112.439 25.592  16.818    6.7904  15.077    8.2197  20.559    12.050  105.469 30.536  121.022 37.438  -15.55298      48.31242 
1 1 1 -11 23  1  o 146.881 26.886  28.107    9.1826  28.107    9.1826  0.0000    0.0000  146.881 26.886  ?       ?       0.000000       26.88551 
1 1 1 -11 23  2  o 241.497 20.158  73.016    11.646  76.162    15.877  69.352    17.134  243.029 27.545  229.424 31.788  13.60516       42.06184 
1 1 1 -11 23  3  o 114.728 23.560  17.129    6.3070  16.580    8.0101  18.024    10.231  111.423 29.368  115.502 34.242  -4.079140      45.11106 
1 1 1 -11 23  4  o 230.220 27.214  68.681    14.833  0.0000    0.0000  68.681    14.833  ?       ?       230.220 27.214  0.000000       27.21375 
1 1 1 -11 23  5  o 216.028 21.323  59.134    10.976  46.473    14.447  76.421    16.881  184.936 33.595  240.871 29.654  -55.93452      44.81059 
1 1 1 -11 23  6  o 176.327 18.241  39.082    7.6531  43.297    10.374  34.049    11.336  183.144 24.043  158.922 30.656  24.22197       38.96009 
1 1 1 -11 23  7  o 205.961 22.795  54.329    11.145  54.329    11.145  0.0000    0.0000  205.961 22.795  ?       ?       0.000000       22.79548 
1 1 1 -11 24  1  o 182.837 26.569  43.360    11.385  30.558    13.100  82.874    23.015  148.547 36.736  244.435 40.410  -95.88805      54.61242 
1 1 1 -11 24  2  o 221.439 14.883  60.554    7.9106  55.419    10.499  67.297    12.031  209.449 21.048  230.592 21.873  -21.14224      30.35565 
1 1 1 -11 24  3  o 125.252 39.455  21.983    13.320  0.0000    0.0000  21.983    13.320  ?       ?       125.252 39.455  0.000000       39.45507 
1 1 1 -11 24  4  f 212.939 21.327  57.556    10.817  63.262    14.317  49.969    16.511  219.884 27.574  189.057 37.498  30.82721       46.54492 
1 1 1 -11 24  5  o 318.714 16.082  125.934   12.334  124.082   15.611  129.008   20.121  313.650 20.733  315.501 26.665  -1.850983      33.77706 
1 1 1 -11 25  1  o 191.090 18.605  45.856    8.4745  38.746    10.897  56.737    13.480  171.783 27.179  208.322 27.471  -36.53967      38.64412 
1 1 1 -11 25  2  o 259.396 21.235  85.129    13.182  97.730    25.488  80.528    15.401  262.389 41.624  249.471 25.951  12.91875       49.05100 
1 1 1 -10 -28 6  o 81.176  32.342  6.5104    9.5223  6.5104    9.5223  0.0000    0.0000  81.176  32.342  ?       ?       0.000000       32.34164 
1 1 1 -10 -28 7  o 60.362  26.995  -1.7781   8.0637  -5.5788   9.4575  8.3414    15.432  59.798  27.683  95.317  39.921  -35.51830      48.58020 
1 1 1 -10 -28 8  o 110.101 28.790  16.880    7.7379  17.661    8.7023  13.929    16.911  111.728 31.115  106.147 42.821  5.581024       52.93195 
1 1 1 -10 -28 9  o 174.614 50.208  51.780    22.293  0.0000    0.0000  51.780    22.293  ?       ?       174.614 50.208  0.000000       50.20830 
1 1 1 -10 -28 10 o 93.065  33.029  11.444    9.3047  14.596    10.546  0.3667    19.770  102.327 35.242  92.500  41.742  9.826752       54.62917 
1 1 1 -10 -28 11 o 75.923  29.754  5.8093    7.9395  5.2546    8.6931  8.5995    19.496  76.385  30.741  101.488 43.760  -25.10339      53.47869 
1 1 1 -10 -28 12 o 176.446 26.190  41.781    10.819  47.476    13.204  30.149    18.870  185.060 30.624  135.774 47.124  49.28593       56.20015 
1 1 1 -10 -28 13 o 179.049 34.270  45.936    14.275  45.936    14.275  0.0000    0.0000  179.049 34.270  ?       ?       0.000000       34.27047 
1 1 1 -10 -28 14 o 95.751  31.059  12.659    8.2079  9.3459    8.9536  30.102    20.543  86.845  32.170  134.445 48.906  -47.60038      58.53757 
1 1 1 -10 -28 15 o 68.804  30.591  -0.8970   10.200  -5.8952   12.578  8.7006    17.430  69.194  31.995  98.295  41.856  -29.10040      52.68441 
1 1 1 -10 -28 16 o 151.916 43.083  36.813    16.526  69.095    33.340  26.297    19.029  181.018 62.648  127.506 46.957  53.51160       78.29239 
1 1 1 -10 -28 17 o 69.692  30.511  0.5263    9.7814  2.2651    11.004  -6.0220   21.354  75.973  32.818  88.380  41.148  -12.40658      52.63221 
1 1 1 -10 -28 18 o 214.480 27.929  62.724    14.119  69.953    18.538  52.740    21.787  218.466 36.430  174.842 49.427  43.62444       61.40162 
1 1 1 -10 -28 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -27 2  o 100.994 39.879  12.382    14.356  0.0000    0.0000  12.382    14.356  ?       ?       100.994 39.879  0.000000       39.87859 
1 1 1 -10 -27 3  o 55.774  25.028  -2.0430   6.9954  1.8617    8.4525  -10.5314  12.463  68.561  29.170  64.248  30.387  4.313293       42.12204 
1 1 1 -10 -27 4  o 129.854 25.060  22.620    7.5718  20.340    9.8462  25.921    11.845  119.288 33.051  133.052 36.006  -13.76429      48.87531 
1 1 1 -10 -27 5  o 113.636 30.293  18.068    8.4616  18.068    8.4616  0.0000    0.0000  113.636 30.293  ?       ?       0.000000       30.29295 
1 1 1 -10 -27 6  o 111.724 27.758  17.132    7.4537  18.509    8.3596  11.790    16.464  115.344 29.807  103.130 42.014  12.21422       51.51300 
1 1 1 -10 -27 7  o 214.741 24.421  60.361    12.436  62.305    15.021  56.122    22.174  214.298 29.842  186.399 48.735  27.89847       57.14578 
1 1 1 -10 -27 8  o 219.128 42.502  71.828    21.673  0.0000    0.0000  71.828    21.673  ?       ?       219.128 42.502  0.000000       42.50160 
1 1 1 -10 -27 9  o 71.493  28.006  4.7984    7.0314  7.2090    7.8689  -4.7512   15.662  80.072  30.060  79.669  36.419  0.4034500      47.22215 
1 1 1 -10 -27 10 o 122.020 27.327  20.229    7.8495  18.482    8.9705  25.935    16.215  115.001 31.423  130.772 43.715  -15.77095      53.83712 
1 1 1 -10 -27 11 o 85.091  31.067  8.7346    8.3008  2.6902    9.5390  27.589    16.848  73.881  31.190  134.091 44.553  -60.21054      54.38544 
1 1 1 -10 -27 12 o 92.856  31.823  11.328    8.5960  11.328    8.5960  0.0000    0.0000  92.856  31.823  ?       ?       0.000000       31.82339 
1 1 1 -10 -27 13 o 129.714 28.199  22.973    8.5784  24.167    9.3972  17.004    21.013  132.137 30.128  116.326 47.437  15.81107       56.19543 
1 1 1 -10 -27 14 o 77.874  32.192  4.3525    9.8484  9.5755    12.060  -6.1057   17.065  93.068  36.612  81.386  37.502  11.68255       52.40989 
1 1 1 -10 -27 15 o 121.006 48.368  20.406    21.367  0.0000    0.0000  20.406    21.367  ?       ?       121.006 48.368  0.000000       48.36772 
1 1 1 -10 -27 16 o 214.378 25.639  60.810    13.007  60.986    17.046  60.564    20.124  207.012 35.376  199.065 43.123  7.946213       55.77682 
1 1 1 -10 -27 17 o 111.083 35.938  17.733    10.994  19.761    13.512  13.760    18.908  116.048 39.895  108.394 44.687  7.654282       59.90435 
1 1 1 -10 -27 18 o 173.037 30.693  41.601    12.353  41.601    12.353  0.0000    0.0000  173.037 30.693  ?       ?       0.000000       30.69336 
1 1 1 -10 -27 19 o 69.550  31.038  -1.1746   10.600  -10.1766  12.679  19.726    19.319  64.893  30.680  116.481 46.177  -51.58810      55.43998 
1 1 1 -10 -27 20 o 177.905 26.668  42.892    11.101  37.789    13.392  54.102    19.849  160.196 35.555  182.573 45.260  -22.37656      57.55502 
1 1 1 -10 -27 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -27 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -26 1  o 231.895 34.900  75.914    18.934  0.0000    0.0000  75.914    18.934  ?       ?       231.895 34.900  0.000000       34.90033 
1 1 1 -10 -26 2  o 148.574 20.686  28.491    7.2189  28.757    9.7031  28.160    10.803  145.223 28.693  141.614 32.314  3.608231       43.21497 
1 1 1 -10 -26 3  o 60.737  25.090  2.0269    5.9765  4.5395    6.8771  -5.7258   12.080  70.440  27.666  68.882  31.672  1.557610       42.05422 
1 1 1 -10 -26 4  o 238.563 29.598  76.376    16.681  76.376    16.681  0.0000    0.0000  238.563 29.598  ?       ?       0.000000       29.59762 
1 1 1 -10 -26 5  o 85.707  30.072  9.1524    7.6966  10.049    8.9833  6.6777    14.925  90.098  32.399  93.739  39.259  -3.640579      50.90185 
1 1 1 -10 -26 6  o 194.834 21.329  48.604    9.8687  51.811    12.334  42.897    16.453  198.335 26.414  170.923 40.498  27.41289       48.35014 
1 1 1 -10 -26 7  o 95.127  39.986  6.6421    15.569  0.0000    0.0000  6.6421    15.569  ?       ?       95.127  39.986  0.000000       39.98575 
1 1 1 -10 -26 8  o 185.245 22.792  44.275    9.9784  51.396    12.186  29.782    17.384  197.853 26.151  140.247 45.177  57.60583       52.19967 
1 1 1 -10 -26 9  o 183.111 26.257  44.121    11.276  47.178    13.279  36.220    21.346  186.913 30.477  151.234 50.146  35.67850       58.68149 
1 1 1 -10 -26 10 f 224.703 20.479  64.118    10.988  67.634    12.492  52.098    23.098  229.469 22.852  180.439 50.852  49.02969       55.75100 
1 1 1 -10 -26 11 o 60.373  27.280  -3.1678   8.4763  -3.1678   8.4763  0.0000    0.0000  60.373  27.280  ?       ?       0.000000       27.27965 
1 1 1 -10 -26 12 o 128.924 30.668  22.840    9.4061  22.284    11.408  24.022    16.623  125.335 35.878  128.234 44.243  -2.898354      56.96178 
1 1 1 -10 -26 13 o 232.912 20.307  68.855    11.305  78.111    13.817  50.109    19.662  246.170 23.534  181.662 45.054  64.50795       50.83028 
1 1 1 -10 -26 14 o 105.633 45.357  8.1205    20.778  0.0000    0.0000  8.1205    20.778  ?       ?       105.633 45.357  0.000000       45.35687 
1 1 1 -10 -26 15 o 80.716  32.786  5.3330    9.9914  -2.2196   11.993  22.471    18.065  73.352  32.854  124.706 45.782  -51.35395      56.35060 
1 1 1 -10 -26 16 f 215.420 22.431  59.805    11.495  62.257    13.994  54.719    20.156  216.615 27.369  189.162 44.825  27.45320       52.52029 
1 1 1 -10 -26 17 o 162.161 37.228  38.064    14.266  38.064    14.266  0.0000    0.0000  162.161 37.228  ?       ?       0.000000       37.22775 
1 1 1 -10 -26 18 o 96.583  33.433  12.398    9.4957  7.7246    11.006  26.004    18.779  87.447  34.794  130.107 46.837  -42.65975      58.34622 
1 1 1 -10 -26 19 o 65.436  29.449  -2.5280   9.7643  -9.3334   11.921  11.348    17.022  63.977  30.093  103.130 42.446  -39.15237      52.03157 
1 1 1 -10 -26 20 o 97.756  43.393  3.8085    20.439  0.0000    0.0000  3.8085    20.439  ?       ?       97.756  43.393  0.000000       43.39326 
1 1 1 -10 -26 21 o 108.140 33.194  16.695    9.4953  11.231    11.200  30.660    17.904  94.525  35.779  137.485 45.935  -42.95953      58.22520 
1 1 1 -10 -26 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -26 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -25 1  o 83.635  27.421  9.0062    6.3890  11.167    7.8735  4.8394    10.932  92.215  30.451  82.131  33.931  10.08348       45.59146 
1 1 1 -10 -25 2  o 101.875 25.476  13.890    6.2489  17.504    7.4986  5.6754    11.305  113.772 27.588  84.782  34.710  28.99052       44.33814 
1 1 1 -10 -25 3  f 239.843 30.164  76.816    17.081  76.816    17.081  0.0000    0.0000  239.843 30.164  ?       ?       0.000000       30.16382 
1 1 1 -10 -25 4  o 58.111  25.486  -0.8341   6.8523  -2.5079   6.9110  96.378    52.668  55.187  24.811  208.314 77.857  -153.1280      81.71455 
1 1 1 -10 -25 5  o 139.675 23.351  25.344    7.5965  26.023    8.3307  21.992    18.507  140.691 25.464  126.140 46.334  14.55128       52.86957 
1 1 1 -10 -25 6  o 85.881  38.628  -3.0937   16.772  0.0000    0.0000  -3.0937   16.772  ?       ?       85.881  38.628  0.000000       38.62752 
1 1 1 -10 -25 7  f 219.230 35.774  65.880    18.282  60.391    31.941  68.555    22.295  188.008 61.290  217.362 43.997  -29.35368      75.44727 
1 1 1 -10 -25 8  o 256.741 20.062  82.904    12.337  80.703    14.171  89.792    25.070  251.361 23.630  250.713 42.963  0.6479797      49.03254 
1 1 1 -10 -25 9  o 114.285 33.136  17.804    9.6725  19.277    11.326  13.835    18.590  118.354 36.240  113.034 45.138  5.320366       57.88569 
1 1 1 -10 -25 10 o 142.229 34.778  27.979    11.841  27.979    11.841  0.0000    0.0000  142.229 34.778  ?       ?       0.000000       34.77832 
1 1 1 -10 -25 11 o 184.309 21.250  43.140    9.2826  40.345    10.998  50.063    17.309  175.689 26.774  188.577 39.296  -12.88823      47.54995 
1 1 1 -10 -25 12 o 121.681 33.286  20.319    10.059  26.453    12.471  8.8988    17.017  137.376 36.846  102.835 42.394  34.54114       56.16865 
1 1 1 -10 -25 13 o 184.686 50.116  52.446    22.910  0.0000    0.0000  52.446    22.910  ?       ?       184.686 50.116  0.000000       50.11568 
1 1 1 -10 -25 14 o 112.161 31.313  17.111    8.8015  22.729    10.242  1.2454    17.212  128.513 32.880  92.162  40.407  36.35062       52.09446 
1 1 1 -10 -25 15 o 123.104 34.190  21.031    10.523  20.786    13.153  21.467    17.539  121.781 39.303  124.697 45.213  -2.916519      59.90765 
1 1 1 -10 -25 16 o 199.897 39.532  56.912    18.402  56.912    18.402  0.0000    0.0000  199.897 39.532  ?       ?       0.000000       39.53183 
1 1 1 -10 -25 17 o 151.077 24.404  29.841    8.5976  15.916    11.353  48.566    13.165  108.372 36.581  190.501 29.585  -82.12970      47.04711 
1 1 1 -10 -25 18 f 146.719 33.250  30.001    11.504  33.895    13.661  20.506    21.331  153.792 37.203  123.725 48.686  30.06614       61.27316 
1 1 1 -10 -25 19 o 247.267 36.876  86.208    21.341  0.0000    0.0000  86.208    21.341  ?       ?       247.267 36.876  0.000000       36.87575 
1 1 1 -10 -25 20 o 270.908 24.166  95.403    15.640  84.183    21.362  108.363   22.960  242.700 37.680  278.662 34.890  -35.96274      51.35297 
1 1 1 -10 -25 21 o 182.140 26.317  44.184    11.237  44.076    12.766  44.555    23.683  179.086 30.626  160.919 52.796  18.16644       61.03566 
1 1 1 -10 -25 22 f 121.825 34.718  21.489    10.706  23.388    13.285  17.971    18.081  124.946 39.410  114.380 44.879  10.56621       59.72661 
1 1 1 -10 -25 23 o 113.142 35.101  18.598    10.584  18.598    10.584  0.0000    0.0000  113.142 35.101  ?       ?       0.000000       35.10132 
1 1 1 -10 -25 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -25 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -25 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -24 1  o 75.050  24.013  7.1025    4.9175  6.1534    5.5745  10.432    10.441  72.627  25.584  94.125  34.762  -21.49814      43.16199 
1 1 1 -10 -24 2  o 133.544 27.498  23.699    8.5702  23.699    8.5702  0.0000    0.0000  133.544 27.498  ?       ?       0.000000       27.49832 
1 1 1 -10 -24 3  o 269.857 23.691  92.753    15.278  88.410    15.754  161.425   62.647  262.555 25.161  275.827 85.369  -13.27225      88.99966 
1 1 1 -10 -24 4  o 275.442 17.816  94.345    11.784  112.343   16.978  77.615    16.369  297.332 23.851  244.326 28.271  53.00656       36.98872 
1 1 1 -10 -24 5  o 132.782 21.255  22.536    6.5839  23.247    7.7353  20.669    12.542  133.630 24.893  122.836 38.227  10.79356       45.61777 
1 1 1 -10 -24 6  o 177.064 39.739  43.802    16.569  47.637    28.726  41.890    20.284  174.004 58.184  168.683 47.694  5.321045       75.23365 
1 1 1 -10 -24 7  o 204.413 24.746  53.446    11.964  48.689    14.359  64.245    21.635  191.367 32.224  213.099 43.526  -21.73198      54.15632 
1 1 1 -10 -24 8  o 73.662  29.920  3.5757    8.3204  0.9744    9.5247  11.955    17.095  72.197  30.848  109.312 43.405  -37.11507      53.25011 
1 1 1 -10 -24 9  o 204.432 24.222  53.288    11.723  53.288    11.723  0.0000    0.0000  204.432 24.222  ?       ?       0.000000       24.22187 
1 1 1 -10 -24 10 o 164.913 25.434  35.088    9.8011  39.355    12.252  27.505    16.334  172.583 30.522  139.840 43.641  32.74355       53.25496 
1 1 1 -10 -24 11 o 233.015 23.401  68.830    12.986  85.617    17.585  48.691    19.260  257.111 28.825  184.844 43.830  72.26698       52.45882 
1 1 1 -10 -24 12 o 246.592 45.129  86.272    25.877  0.0000    0.0000  86.272    25.877  ?       ?       246.592 45.129  0.000000       45.12877 
1 1 1 -10 -24 13 o 316.670 22.319  126.260   16.954  113.118   23.416  140.740   24.578  292.028 33.838  327.992 31.423  -35.96329      46.17844 
1 1 1 -10 -24 14 o 163.753 24.741  34.575    9.4763  40.899    14.615  29.988    12.448  172.765 36.200  147.819 35.356  24.94577       50.60154 
1 1 1 -10 -24 15 o 222.689 25.478  63.710    13.451  63.710    13.451  0.0000    0.0000  222.689 25.478  ?       ?       0.000000       25.47806 
1 1 1 -10 -24 16 o 244.070 21.256  75.159    12.400  84.932    18.590  67.326    16.643  253.696 30.995  225.281 31.457  28.41580       44.16185 
1 1 1 -10 -24 17 o 197.232 23.669  49.871    11.045  53.238    12.740  39.679    22.167  202.296 26.739  160.873 50.928  41.42329       57.52077 
1 1 1 -10 -24 18 o 94.605  40.679  3.7957    16.758  0.0000    0.0000  3.7957    16.758  ?       ?       94.605  40.679  0.000000       40.67898 
1 1 1 -10 -24 19 o 275.572 30.911  101.157   20.211  41.366    44.362  116.818   22.704  158.689 67.142  294.975 32.416  -136.2855      74.55716 
1 1 1 -10 -24 20 o 226.600 27.972  67.801    14.978  84.569    18.637  37.217    25.170  250.629 31.495  151.725 54.272  98.90446       62.74837 
1 1 1 -10 -24 21 o 128.720 33.890  23.373    10.674  15.240    13.629  36.275    17.167  107.757 39.731  154.290 43.961  -46.53231      59.25495 
1 1 1 -10 -24 22 o 92.297  36.119  9.3893    11.685  9.3893    11.685  0.0000    0.0000  92.297  36.119  ?       ?       0.000000       36.11909 
1 1 1 -10 -24 23 o 176.869 30.186  42.934    12.427  46.449    15.061  35.435    21.998  179.784 35.956  145.506 50.856  34.27730       62.28259 
1 1 1 -10 -24 24 o 63.856  28.092  -0.4636   8.3836  -2.0968   9.8555  3.8124    15.947  66.133  29.689  89.780  39.138  -23.64724      49.12449 
1 1 1 -10 -24 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -24 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -24 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -24 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -23 1  o 62.857  22.470  4.3333    4.3138  1.5751    5.2575  10.016    7.5467  57.274  23.583  89.464  29.821  -32.19064      38.01904 
1 1 1 -10 -23 2  o 148.465 19.961  27.841    6.9735  27.841    6.9735  0.0000    0.0000  148.465 19.961  ?       ?       0.000000       19.96086 
1 1 1 -10 -23 3  o 287.715 22.657  104.166   15.611  123.180   20.188  75.886    24.621  310.301 27.224  231.339 45.705  78.96193       53.19823 
1 1 1 -10 -23 4  o 102.887 25.071  13.836    6.1695  11.071    8.5299  16.869    8.9341  94.384  31.708  112.623 31.586  -18.23933      44.75602 
1 1 1 -10 -23 5  o 161.234 24.529  33.285    9.2474  20.005    20.951  36.498    10.306  128.743 48.888  168.339 26.211  -39.59589      55.47129 
1 1 1 -10 -23 6  o 60.511  23.667  2.9209    5.0149  5.1244    5.7495  -4.0869   10.253  70.219  25.820  66.743  30.095  3.475433       39.65296 
1 1 1 -10 -23 7  o 106.557 25.565  14.822    6.4922  9.1936    8.1111  24.856    10.830  88.351  30.881  136.202 33.235  -47.85065      45.36724 
1 1 1 -10 -23 8  o 293.120 28.147  109.783   19.674  109.783   19.674  0.0000    0.0000  293.120 28.147  ?       ?       0.000000       28.14726 
1 1 1 -10 -23 9  o 343.467 18.846  146.020   15.568  145.402   19.675  147.055   25.458  340.079 24.120  337.281 31.634  2.797150       39.78020 
1 1 1 -10 -23 10 o 222.570 19.743  61.722    10.499  58.094    12.898  68.844    18.072  213.678 25.506  228.771 33.732  -15.09337      42.28954 
1 1 1 -10 -23 11 o 199.872 44.377  55.914    20.856  0.0000    0.0000  55.914    20.856  ?       ?       199.872 44.377  0.000000       44.37740 
1 1 1 -10 -23 12 o 96.643  29.227  12.068    7.3978  19.607    9.9495  2.7473    11.063  121.131 33.091  80.692  33.798  40.43955       47.30086 
1 1 1 -10 -23 13 o 295.068 21.534  108.843   15.235  110.270   22.637  107.662   20.597  290.593 32.842  288.908 29.964  1.685333       44.45727 
1 1 1 -10 -23 14 o 193.740 34.591  50.105    15.586  50.105    15.586  0.0000    0.0000  193.740 34.591  ?       ?       0.000000       34.59118 
1 1 1 -10 -23 15 o 240.736 18.518  72.030    10.680  90.557    14.620  50.829    15.640  268.185 22.796  194.997 34.482  73.18767       41.33609 
1 1 1 -10 -23 16 o 130.388 33.720  23.021    10.693  25.274    12.876  18.013    19.197  135.474 37.892  122.709 46.750  12.76505       60.17790 
1 1 1 -10 -23 17 o 349.897 21.145  153.325   17.779  156.225   24.096  149.860   26.339  347.811 28.959  337.617 32.724  10.19443       43.69716 
1 1 1 -10 -23 18 o 146.547 46.701  31.124    18.613  29.750    48.673  31.359    20.145  157.174 68.449  146.794 48.716  10.38039       84.01486 
1 1 1 -10 -23 19 o 93.612  33.260  10.633    9.4377  8.3076    11.942  14.501    15.403  92.630  36.434  110.523 41.930  -17.89285      55.54834 
1 1 1 -10 -23 20 o 172.403 23.586  38.271    9.5598  33.765    11.398  48.965    17.557  158.342 30.925  185.483 40.357  -27.14081      50.84306 
1 1 1 -10 -23 21 o 184.574 36.400  47.522    15.644  47.522    15.644  0.0000    0.0000  184.574 36.400  ?       ?       0.000000       36.40013 
1 1 1 -10 -23 22 o 249.522 20.205  78.843    12.067  81.435    15.038  74.156    20.224  250.435 25.215  229.361 37.842  21.07457       45.47303 
1 1 1 -10 -23 23 o 191.112 25.926  48.135    11.654  42.108    14.907  57.608    18.689  171.324 37.116  198.460 40.382  -27.13661      54.84774 
1 1 1 -10 -23 24 o 299.703 34.213  125.174   24.312  0.0000    0.0000  125.174   24.312  ?       ?       299.703 34.213  0.000000       34.21256 
1 1 1 -10 -23 25 o 293.722 29.656  117.141   20.742  123.478   26.759  107.602   32.831  290.349 39.172  248.778 56.015  41.57135       68.35304 
1 1 1 -10 -23 26 o 211.548 22.738  58.531    11.431  67.114    13.051  30.261    23.687  225.407 24.370  133.589 51.664  91.81798       57.12307 
1 1 1 -10 -23 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -23 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -23 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -22 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -22 2  o 276.309 57.728  113.652   37.265  113.652   37.265  0.0000    0.0000  276.309 57.728  ?       ?       0.000000       57.72756 
1 1 1 -10 -22 3  o 478.136 36.453  299.415   41.762  345.056   64.182  265.904   54.997  489.953 55.221  431.253 54.004  58.69974       77.23813 
1 1 1 -10 -22 4  o 165.639 29.817  35.737    11.485  0.0000    0.0000  35.737    11.485  ?       ?       165.639 29.817  0.000000       29.81748 
1 1 1 -10 -22 5  o 430.830 21.507  230.484   22.299  263.208   37.722  212.906   27.647  450.462 34.960  410.017 28.100  40.44434       44.85286 
1 1 1 -10 -22 6  o 159.495 16.626  31.498    6.3081  25.627    7.4783  45.977    11.745  142.125 22.547  189.966 26.314  -47.84091      34.65244 
1 1 1 -10 -22 7  o 180.613 25.319  41.445    10.737  41.445    10.737  0.0000    0.0000  180.613 25.319  ?       ?       0.000000       25.31898 
1 1 1 -10 -22 8  f 138.830 22.208  24.424    7.1928  21.636    9.2036  28.799    11.529  128.365 30.205  147.533 33.176  -19.16817      44.86674 
1 1 1 -10 -22 9  o 280.438 16.400  96.608    11.055  91.386    14.068  105.038   17.874  270.971 21.686  288.828 25.909  -17.85690      33.78646 
1 1 1 -10 -22 10 o 185.999 38.560  46.425    16.746  0.0000    0.0000  46.425    16.746  ?       ?       185.999 38.560  0.000000       38.55977 
1 1 1 -10 -22 11 o 184.881 25.511  43.419    11.084  41.072    14.790  46.424    16.739  175.657 36.084  185.925 38.557  -10.26794      52.80875 
1 1 1 -10 -22 12 o 147.146 21.897  27.360    7.5422  28.622    10.144  25.800    11.278  148.187 29.393  139.246 33.877  8.940430       44.85078 
1 1 1 -10 -22 13 o 158.090 35.782  33.467    13.337  33.467    13.337  0.0000    0.0000  158.090 35.782  ?       ?       0.000000       35.78175 
1 1 1 -10 -22 14 f 180.648 33.924  43.154    14.252  43.154    14.252  0.0000    0.0000  180.648 33.924  ?       ?       0.000000       33.92371 
1 1 1 -10 -22 15 o 175.724 22.807  39.033    9.4475  36.473    11.612  44.044    16.248  167.184 29.866  180.179 38.520  -12.99504      48.74202 
1 1 1 -10 -22 16 o 356.196 23.655  159.241   20.226  129.376   32.470  178.178   25.856  305.922 45.333  373.423 28.904  -67.50061      53.76386 
1 1 1 -10 -22 17 o 172.483 47.722  42.828    20.544  0.0000    0.0000  42.828    20.544  ?       ?       172.483 47.722  0.000000       47.72200 
1 1 1 -10 -22 18 o 210.560 24.469  56.411    12.207  53.708    16.444  59.730    18.219  200.092 35.332  210.120 37.281  -10.02861      51.36380 
1 1 1 -10 -22 19 o 367.129 29.335  174.017   25.784  185.434   34.362  159.303   39.008  370.097 39.045  331.639 50.296  38.45795       63.67252 
1 1 1 -10 -22 20 o 106.216 34.273  14.846    10.002  14.846    10.002  0.0000    0.0000  106.216 34.273  ?       ?       0.000000       34.27254 
1 1 1 -10 -22 21 o 94.175  33.202  10.875    9.3898  12.374    11.747  8.2231    15.626  101.213 36.957  99.601  40.796  1.611534       55.04639 
1 1 1 -10 -22 22 o 235.477 21.006  70.160    11.816  76.318    13.538  50.470    24.211  244.447 23.219  178.773 52.591  65.67401       57.48875 
1 1 1 -10 -22 23 o 169.887 49.632  45.290    21.627  0.0000    0.0000  45.290    21.627  ?       ?       169.887 49.632  0.000000       49.63158 
1 1 1 -10 -22 24 o 239.818 20.449  73.109    11.727  76.200    14.520  67.311    19.888  241.763 25.248  216.125 39.574  25.63809       46.94173 
1 1 1 -10 -22 25 o 72.873  30.530  2.9618    9.0299  0.5236    10.925  8.2184    16.042  73.955  32.314  97.267  40.717  -23.31216      51.98174 
1 1 1 -10 -22 26 o 77.828  31.609  5.1741    9.2855  5.1741    9.2855  0.0000    0.0000  77.828  31.609  ?       ?       0.000000       31.60932 
1 1 1 -10 -22 27 f 75.333  28.951  6.1127    7.4048  12.972    11.223  0.8253    9.8538  98.333  36.088  70.588  30.769  27.74499       47.42438 
1 1 1 -10 -22 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -22 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -22 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -21 1  o 430.978 18.742  228.989   19.454  226.459   27.220  231.630   27.815  424.064 26.723  428.703 27.012  -4.638763      37.99691 
1 1 1 -10 -21 2  o 230.980 16.128  65.585    8.9369  66.773    10.310  61.995    17.926  232.410 18.527  217.345 35.378  15.06500       39.93555 
1 1 1 -10 -21 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -21 4  o 117.158 22.488  17.500    6.1295  18.814    7.7565  15.317    10.003  120.468 27.303  109.485 34.149  10.98268       43.72149 
1 1 1 -10 -21 5  o 333.987 17.998  137.026   14.459  149.820   20.724  124.892   20.182  346.577 24.935  315.507 26.747  31.06970       36.56715 
1 1 1 -10 -21 6  o 451.841 23.875  253.350   25.952  253.350   25.952  0.0000    0.0000  451.841 23.875  ?       ?       0.000000       23.87546 
1 1 1 -10 -21 7  o 261.603 18.006  84.158    11.303  81.387    16.036  86.894    15.933  254.544 26.481  263.510 25.358  -8.965652      36.66423 
1 1 1 -10 -21 8  o 168.464 19.492  35.259    7.7814  34.766    10.467  35.868    11.635  165.127 27.201  166.901 29.977  -1.773529      40.47869 
1 1 1 -10 -21 9  f 316.166 75.948  154.835   57.244  0.0000    0.0000  154.835   57.244  ?       ?       316.166 75.948  0.000000       75.94849 
1 1 1 -10 -21 10 o 182.410 17.532  41.059    7.6260  46.496    8.7777  24.322    15.401  193.863 18.998  136.145 42.359  57.71841       46.42387 
1 1 1 -10 -21 11 o 441.986 26.667  244.001   28.323  264.048   36.156  212.160   45.567  455.799 33.082  397.098 48.538  58.70111       58.74032 
1 1 1 -10 -21 12 f 140.278 22.577  24.866    7.3866  29.924    10.216  19.325    10.693  152.351 28.830  121.569 34.715  30.78214       45.12511 
1 1 1 -10 -21 13 o 277.652 35.699  99.870    23.377  99.870    23.377  0.0000    0.0000  277.652 35.699  ?       ?       0.000000       35.69915 
1 1 1 -10 -21 14 o 294.410 21.219  107.431   14.980  90.182    21.804  122.853   20.617  263.659 35.127  312.198 27.639  -48.53903      44.69703 
1 1 1 -10 -21 15 o 306.198 20.745  116.156   15.245  117.424   18.041  112.990   28.511  306.294 24.604  291.103 41.763  15.19159       48.47192 
1 1 1 -10 -21 16 o 149.444 41.460  30.441    15.483  0.0000    0.0000  30.441    15.483  ?       ?       149.444 41.460  0.000000       41.46038 
1 1 1 -10 -21 17 o 73.292  29.732  3.3302    8.2038  5.8064    9.2526  -5.7730   17.741  82.239  32.153  87.781  39.583  -5.541786      50.99619 
1 1 1 -10 -21 18 o 367.455 23.800  169.344   21.000  139.445   31.664  192.821   28.058  321.076 41.843  387.862 30.202  -66.78564      51.60417 
1 1 1 -10 -21 19 o 74.318  31.180  2.0532    9.4391  2.0532    9.4391  0.0000    0.0000  74.318  31.180  ?       ?       0.000000       31.18002 
1 1 1 -10 -21 20 o 502.855 34.190  331.600   41.260  297.846   54.567  376.662   63.048  456.122 50.392  510.961 51.826  -54.83899      72.28596 
1 1 1 -10 -21 21 o 406.254 33.087  216.872   32.171  193.417   43.339  245.657   48.011  364.884 50.555  413.498 49.048  -48.61420      70.43745 
1 1 1 -10 -21 22 o 119.456 43.091  18.595    15.906  0.0000    0.0000  18.595    15.906  ?       ?       119.456 43.091  0.000000       43.09129 
1 1 1 -10 -21 23 o 220.938 24.438  62.732    12.818  67.687    18.203  57.860    18.051  222.960 34.966  203.729 38.101  19.23099       51.71420 
1 1 1 -10 -21 24 o 202.477 20.925  52.110    10.081  43.430    12.191  70.890    17.931  180.615 28.933  228.311 33.529  -47.69516      44.28718 
1 1 1 -10 -21 25 o 223.672 26.312  65.667    13.937  70.545    17.298  56.644    23.529  227.439 32.420  187.791 50.715  39.64880       60.19222 
1 1 1 -10 -21 26 o 153.875 26.645  31.719    9.5400  31.719    9.5400  0.0000    0.0000  153.875 26.645  ?       ?       0.000000       26.64484 
1 1 1 -10 -21 27 o 173.797 27.105  40.711    11.002  48.326    14.046  28.623    17.697  185.636 32.526  134.038 45.669  51.59885       56.06767 
1 1 1 -10 -21 28 o 99.738  30.192  13.944    7.8914  13.814    8.7143  14.535    18.603  99.230  31.988  107.895 44.387  -8.665497      54.71254 
1 1 1 -10 -21 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -21 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -20 1  o 240.986 20.346  71.868    11.727  70.205    14.823  74.650    19.170  236.187 26.450  240.610 33.944  -4.423172      43.03218 
1 1 1 -10 -20 2  o 438.622 43.250  252.248   45.204  0.0000    0.0000  252.248   45.204  ?       ?       438.622 43.250  0.000000       43.25013 
1 1 1 -10 -20 3  o 433.581 20.637  231.277   21.541  233.169   29.911  229.239   31.047  431.513 28.878  427.070 30.309  4.442535       41.86332 
1 1 1 -10 -20 4  o 264.123 19.279  85.840    12.209  90.977    20.300  82.930    15.281  267.643 32.053  257.971 24.843  9.671692       40.55324 
1 1 1 -10 -20 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -20 6  o 363.124 19.720  161.872   17.223  168.759   21.023  147.814   30.036  369.439 23.695  339.765 37.226  29.67407       44.12771 
1 1 1 -10 -20 7  o 415.595 20.923  212.272   20.925  196.992   30.327  226.157   28.910  395.615 32.026  425.927 28.275  -30.31244      42.72126 
1 1 1 -10 -20 8  o 272.301 24.923  92.192    16.203  0.0000    0.0000  92.192    16.203  ?       ?       272.301 24.923  0.000000       24.92309 
1 1 1 -10 -20 9  o 113.634 21.111  16.320    5.5786  18.701    6.6677  10.766    10.185  121.292 23.620  97.839  34.571  23.45369       41.86955 
1 1 1 -10 -20 10 o 368.073 25.437  168.086   22.465  173.505   30.267  161.439   33.521  369.993 34.274  353.830 39.938  16.16312       52.62835 
1 1 1 -10 -20 11 o 125.115 26.431  20.069    7.7331  19.324    9.5494  21.489    13.180  122.032 32.019  128.950 39.015  -6.917839      50.47176 
1 1 1 -10 -20 12 o 189.630 20.868  44.622    9.3957  44.622    9.3957  0.0000    0.0000  189.630 20.868  ?       ?       0.000000       20.86752 
1 1 1 -10 -20 13 o 124.978 32.013  20.334    9.7012  29.917    11.749  -0.2022   17.199  151.536 33.047  94.588  40.944  56.94772       52.61647 
1 1 1 -10 -20 14 o 156.918 22.990  30.957    8.4514  24.351    10.130  46.087    15.330  136.765 31.351  188.132 35.041  -51.36676      47.01848 
1 1 1 -10 -20 15 o 88.650  39.075  -2.6868   16.293  0.0000    0.0000  -2.6868   16.293  ?       ?       88.650  39.075  0.000000       39.07460 
1 1 1 -10 -20 16 o 176.294 25.993  39.411    10.731  43.866    14.203  33.483    16.382  183.623 33.263  157.465 42.228  26.15842       53.75545 
1 1 1 -10 -20 17 o 204.137 19.731  51.705    9.6029  51.062    11.779  52.981    16.582  201.311 24.757  200.962 35.473  0.3493042      43.25854 
1 1 1 -10 -20 18 o 166.525 36.069  36.950    14.080  36.950    14.080  0.0000    0.0000  166.525 36.069  ?       ?       0.000000       36.06867 
1 1 1 -10 -20 19 o 121.963 27.679  19.434    7.9628  17.610    9.3357  24.304    15.254  115.539 32.247  134.426 42.207  -18.88696      53.11538 
1 1 1 -10 -20 20 o 130.623 30.661  22.611    9.5023  26.031    12.106  17.122    15.337  138.750 35.876  117.919 42.343  20.83162       55.49733 
1 1 1 -10 -20 21 o 114.865 44.783  14.068    17.908  0.0000    0.0000  14.068    17.908  ?       ?       114.865 44.783  0.000000       44.78273 
1 1 1 -10 -20 22 o 407.896 43.995  231.104   42.640  166.304   88.579  250.648   48.647  254.477 99.486  418.473 49.083  -163.9957      110.9356 
1 1 1 -10 -20 23 f 53.568  24.716  -5.1331   7.4467  -1.9022   8.1656  -21.0949  18.150  61.874  27.449  73.631  35.333  -11.75687      44.74174 
1 1 1 -10 -20 24 o 342.724 35.284  158.666   28.778  147.159   29.957  296.307   103.606 326.505 38.759  308.225 110.125 18.28033       116.7464 
1 1 1 -10 -20 25 f 157.094 27.565  32.756    10.073  32.756    10.073  0.0000    0.0000  157.094 27.565  ?       ?       0.000000       27.56450 
1 1 1 -10 -20 26 o 160.132 33.340  35.697    12.470  36.234    12.599  9.9271    87.318  161.292 33.453  149.974 73.250  11.31738       80.52793 
1 1 1 -10 -20 27 o 207.601 19.627  54.932    9.7202  47.975    11.554  71.776    17.979  190.316 25.812  226.719 33.884  -36.40250      42.59607 
1 1 1 -10 -20 28 o 181.464 40.555  49.868    17.320  0.0000    0.0000  49.868    17.320  ?       ?       181.464 40.555  0.000000       40.55548 
1 1 1 -10 -20 29 o 247.007 19.115  78.057    11.311  84.073    13.719  65.290    19.985  253.576 22.648  205.650 41.681  47.92519       47.43655 
1 1 1 -10 -20 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -20 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -19 1  o 209.580 33.129  56.278    16.206  0.0000    0.0000  56.278    16.206  ?       ?       209.580 33.129  0.000000       33.12914 
1 1 1 -10 -19 2  o 231.052 15.799  65.287    8.7601  60.530    12.314  70.161    12.465  220.690 23.471  238.182 21.923  -17.49196      32.11691 
1 1 1 -10 -19 3  o 554.198 30.612  383.118   40.798  400.596   60.722  368.735   55.084  556.018 45.637  535.396 42.976  20.62109       62.68724 
1 1 1 -10 -19 4  o 74.478  25.221  6.3761    5.3968  6.3761    5.3968  0.0000    0.0000  74.478  25.221  ?       ?       0.000000       25.22139 
1 1 1 -10 -19 5  o 529.456 30.163  348.738   38.396  346.178   51.970  351.816   56.973  520.570 41.700  521.998 45.668  -1.428345      61.84235 
1 1 1 -10 -19 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -19 7  o 207.552 33.297  54.878    16.121  0.0000    0.0000  54.878    16.121  ?       ?       207.552 33.297  0.000000       33.29730 
1 1 1 -10 -19 8  o 590.011 24.272  428.063   34.500  432.827   43.048  419.510   57.683  590.285 30.309  573.795 41.930  16.49011       51.73719 
1 1 1 -10 -19 9  o 108.288 25.735  14.992    6.6285  21.959    8.6462  5.0617    10.323  130.973 28.180  84.855  33.718  46.11810       43.94351 
1 1 1 -10 -19 10 o 249.558 22.053  76.824    13.150  78.908    17.254  73.935    20.313  251.036 29.001  240.560 36.087  10.47594       46.29652 
1 1 1 -10 -19 11 o 277.993 21.684  95.162    14.438  95.162    14.438  0.0000    0.0000  277.993 21.684  ?       ?       0.000000       21.68431 
1 1 1 -10 -19 12 o 234.924 20.639  68.007    11.587  67.154    15.981  68.953    16.825  231.082 29.303  233.810 30.536  -2.728561      42.32139 
1 1 1 -10 -19 13 o 402.520 27.907  201.451   26.952  213.466   37.213  188.196   39.087  409.392 38.087  381.375 43.213  28.01703       57.60202 
1 1 1 -10 -19 14 o 120.756 40.806  17.732    14.127  0.0000    0.0000  17.732    14.127  ?       ?       120.756 40.806  0.000000       40.80619 
1 1 1 -10 -19 15 o 244.806 24.681  74.647    14.388  77.506    18.120  69.771    23.670  247.353 31.023  229.082 44.401  18.27063       54.16543 
1 1 1 -10 -19 16 o 457.196 24.558  258.929   27.007  272.671   33.495  233.392   45.660  466.369 29.907  421.122 45.639  45.24759       54.56487 
1 1 1 -10 -19 17 o 179.721 33.383  41.930    13.951  41.930    13.951  0.0000    0.0000  179.721 33.383  ?       ?       0.000000       33.38283 
1 1 1 -10 -19 18 o 49.956  24.092  -12.9901  8.6871  -5.2504   10.101  -34.9720  17.023  65.129  29.569  63.011  31.086  2.118145       42.90298 
1 1 1 -10 -19 19 o 73.912  29.312  4.0418    7.7869  4.0606    8.7709  3.9717    16.921  77.089  30.929  98.836  41.624  -21.74711      51.85688 
1 1 1 -10 -19 20 o 151.346 28.079  29.652    9.8821  36.227    12.731  19.685    15.675  165.852 32.956  124.572 42.963  41.28000       54.14735 
1 1 1 -10 -19 21 o 109.291 40.686  13.482    14.355  -9.2471   49.413  15.577    15.002  138.059 63.688  114.518 41.772  23.54080       76.16441 
1 1 1 -10 -19 22 o 205.086 23.706  53.303    11.522  60.613    15.538  44.374    17.173  215.599 30.719  179.063 40.656  36.53682       50.95684 
1 1 1 -10 -19 23 o 253.474 20.112  80.316    12.207  79.247    14.071  83.566    24.540  250.188 23.574  244.634 43.126  5.554123       49.14881 
1 1 1 -10 -19 24 o 148.822 33.481  30.119    11.738  30.119    11.738  0.0000    0.0000  148.822 33.481  ?       ?       0.000000       33.48141 
1 1 1 -10 -19 25 o 193.136 19.275  46.950    8.8676  56.404    10.570  24.478    16.295  211.068 21.021  131.189 43.822  79.87904       48.60352 
1 1 1 -10 -19 26 o 65.825  28.204  0.7966    8.0024  -2.1374   9.2386  9.6120    16.014  64.989  28.991  101.266 41.367  -36.27652      50.51445 
1 1 1 -10 -19 27 o 216.128 46.871  71.942    23.751  0.0000    0.0000  71.942    23.751  ?       ?       216.128 46.871  0.000000       46.87135 
1 1 1 -10 -19 28 o 160.293 28.312  34.924    10.556  32.631    12.433  40.841    19.976  150.623 34.879  157.891 48.086  -7.268051      59.40360 
1 1 1 -10 -19 29 o 178.518 21.193  41.364    8.9557  48.890    10.038  11.994    19.829  193.846 21.828  105.986 44.868  87.86000       49.89566 
1 1 1 -10 -19 30 o 98.914  32.654  13.874    9.0543  13.874    9.0543  0.0000    0.0000  98.914  32.654  ?       ?       0.000000       32.65384 
1 1 1 -10 -19 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -18 1  o 316.792 17.225  122.539   13.124  114.355   15.781  140.890   23.632  305.000 21.571  336.250 29.406  -31.24936      36.46998 
1 1 1 -10 -18 2  o 311.027 18.191  118.221   13.600  114.488   16.051  127.722   25.604  305.210 21.930  318.730 33.788  -13.51956      40.28105 
1 1 1 -10 -18 3  o 348.965 26.753  150.552   22.367  150.552   22.367  0.0000    0.0000  348.965 26.753  ?       ?       0.000000       26.75264 
1 1 1 -10 -18 4  o 179.682 17.640  39.643    7.5536  37.606    10.646  41.708    10.720  173.164 26.290  182.867 24.929  -9.703644      36.22991 
1 1 1 -10 -18 5  o 232.782 17.973  66.303    10.023  73.746    14.937  60.208    13.518  243.935 25.752  220.109 25.935  23.82614       36.54847 
1 1 1 -10 -18 6  o 469.964 28.756  272.776   32.471  0.0000    0.0000  272.776   32.471  ?       ?       469.964 28.756  0.000000       28.75620 
1 1 1 -10 -18 7  o 84.562  34.096  4.2412    10.716  0.0000    0.0000  4.2412    10.716  ?       ?       84.562  34.096  0.000000       34.09634 
1 1 1 -10 -18 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -18 9  o 138.104 21.492  23.807    6.9328  29.859    9.5802  17.154    10.045  153.870 26.760  116.374 33.776  37.49584       43.09233 
1 1 1 -10 -18 10 o 64.562  25.995  2.3836    6.2188  2.3836    6.2188  0.0000    0.0000  64.562  25.995  ?       ?       0.000000       25.99480 
1 1 1 -10 -18 11 o 566.627 34.297  400.170   46.698  413.599   64.105  384.985   68.164  568.288 47.149  544.455 52.508  23.83252       70.57005 
1 1 1 -10 -18 12 o 196.153 18.686  47.275    8.7419  36.907    12.326  57.767    12.400  170.262 31.134  215.844 24.213  -45.58266      39.44091 
1 1 1 -10 -18 13 o 92.929  36.923  6.1645    12.378  0.0000    0.0000  6.1645    12.378  ?       ?       92.929  36.923  0.000000       36.92273 
1 1 1 -10 -18 14 o 601.327 29.694  448.552   42.975  506.600   63.502  399.501   58.374  630.889 41.930  558.783 43.616  72.10657       60.50213 
1 1 1 -10 -18 15 o 259.957 24.465  83.769    15.173  85.568    19.679  81.132    23.828  260.410 31.972  250.147 40.866  10.26221       51.88652 
1 1 1 -10 -18 16 o 477.286 33.321  286.392   38.155  286.392   38.155  0.0000    0.0000  477.286 33.321  ?       ?       0.000000       33.32139 
1 1 1 -10 -18 17 o 274.377 76.489  114.197   52.559  114.197   52.559  0.0000    0.0000  274.377 76.489  ?       ?       0.000000       76.48869 
1 1 1 -10 -18 18 o 104.759 27.773  14.133    7.1371  18.453    8.3860  2.7810    13.593  119.340 29.321  89.315  37.441  30.02470       47.55581 
1 1 1 -10 -18 19 o 236.296 24.936  69.902    14.011  63.892    17.553  80.457    23.261  222.551 33.724  247.107 40.384  -24.55611      52.61359 
1 1 1 -10 -18 20 o 312.014 40.422  128.233   29.734  0.0000    0.0000  128.233   29.734  ?       ?       312.014 40.422  0.000000       40.42178 
1 1 1 -10 -18 21 o 180.175 26.104  41.350    11.025  33.842    13.312  57.744    19.670  159.373 35.507  206.831 40.842  -47.45772      54.11866 
1 1 1 -10 -18 22 o 205.575 18.935  52.526    9.2923  50.020    11.203  58.051    16.634  198.926 23.800  209.991 33.970  -11.06433      41.47749 
1 1 1 -10 -18 23 o 285.638 34.811  107.684   23.510  107.684   23.510  0.0000    0.0000  285.638 34.811  ?       ?       0.000000       34.81082 
1 1 1 -10 -18 24 o 146.579 19.926  27.140    6.8688  33.718    8.9922  17.925    10.643  162.314 23.641  115.571 35.079  46.74361       42.30180 
1 1 1 -10 -18 25 o 332.708 21.962  139.485   17.542  130.499   26.739  146.275   23.243  310.845 36.314  335.644 28.967  -24.79871      46.45252 
1 1 1 -10 -18 26 o 220.285 33.862  65.819    17.433  0.0000    0.0000  65.819    17.433  ?       ?       220.285 33.862  0.000000       33.86206 
1 1 1 -10 -18 27 o 307.779 34.362  129.502   25.098  148.208   26.908  4.3850    69.590  329.433 34.336  144.533 69.311  184.9000       77.34973 
1 1 1 -10 -18 28 o 111.832 23.631  16.618    6.1800  14.355    6.8001  27.357    14.812  102.763 27.046  134.898 41.469  -32.13455      49.50903 
1 1 1 -10 -18 29 o 90.485  30.397  10.939    7.8390  10.939    7.8390  0.0000    0.0000  90.485  30.397  ?       ?       0.000000       30.39680 
1 1 1 -10 -18 30 o 114.871 23.736  17.763    6.3647  15.739    7.0196  27.118    15.091  106.538 27.201  131.004 42.081  -24.46608      50.10709 
1 1 1 -10 -18 31 o 55.000  24.436  -1.0371   6.4960  -3.8933   6.9995  16.700    17.443  52.104  24.012  108.131 43.536  -56.02715      49.71877 
1 1 1 -10 -18 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -17 1  o 52.204  21.485  1.0381    4.3610  -1.4466   5.4342  5.5332    7.3092  51.403  22.615  77.240  28.976  -25.83704      36.75661 
1 1 1 -10 -17 2  o 542.228 42.691  371.040   55.435  371.040   55.435  0.0000    0.0000  542.228 42.691  ?       ?       0.000000       42.69121 
1 1 1 -10 -17 3  o 271.070 26.347  90.798    17.025  96.267    18.796  65.823    40.170  278.697 28.329  221.214 68.342  57.48289       73.98082 
1 1 1 -10 -17 4  o 424.493 21.184  220.039   21.641  231.997   27.575  200.863   34.919  434.544 26.409  400.994 36.469  33.55020       45.02693 
1 1 1 -10 -17 5  o 414.747 23.508  210.591   23.442  219.340   29.453  195.469   38.721  421.752 29.104  393.782 41.346  27.97006       50.56203 
1 1 1 -10 -17 6  o 173.161 34.482  38.277    13.908  0.0000    0.0000  38.277    13.908  ?       ?       173.161 34.482  0.000000       34.48157 
1 1 1 -10 -17 7  o 592.621 26.261  430.519   37.479  466.164   54.734  399.052   51.427  612.078 37.216  565.848 37.863  46.22992       53.09117 
1 1 1 -10 -17 8  f 444.135 22.224  241.026   23.754  299.100   37.911  203.487   30.479  491.791 32.106  405.495 31.378  86.29544       44.89306 
1 1 1 -10 -17 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -17 10 o 1050.08 44.140  1386.18   111.651 1461.78   158.765 1312.21   157.045 1057.66 62.455  998.124 65.534  59.53381       90.52818 
1 1 1 -10 -17 11 o 316.579 23.057  122.955   17.502  123.081   23.885  122.809   25.719  314.465 31.902  313.300 34.577  1.164459       47.04570 
1 1 1 -10 -17 12 o 441.386 29.228  240.532   30.971  0.0000    0.0000  240.532   30.971  ?       ?       441.386 29.228  0.000000       29.22836 
1 1 1 -10 -17 13 o 488.533 30.693  295.367   36.017  287.875   49.867  303.538   52.077  476.254 43.863  488.716 44.630  -12.46222      62.57610 
1 1 1 -10 -17 14 o 615.084 27.555  465.946   40.815  450.383   63.355  476.988   53.363  595.383 44.396  618.094 35.916  -22.71185      57.10468 
1 1 1 -10 -17 15 o 129.538 21.145  21.002    6.3849  22.432    7.2715  16.187    13.343  133.500 23.414  116.943 39.657  16.55752       46.05342 
1 1 1 -10 -17 16 o 624.151 59.975  521.286   89.263  521.286   89.263  0.0000    0.0000  624.151 59.975  ?       ?       0.000000       59.97519 
1 1 1 -10 -17 17 o 429.555 19.511  225.822   20.181  213.351   27.176  241.153   30.132  414.792 27.289  440.581 28.481  -25.78937      39.44449 
1 1 1 -10 -17 18 o 391.145 26.050  189.774   24.459  145.790   35.306  230.367   33.917  333.746 44.960  427.714 33.104  -93.96796      55.83249 
1 1 1 -10 -17 19 o 194.373 34.114  48.833    15.425  0.0000    0.0000  48.833    15.425  ?       ?       194.373 34.114  0.000000       34.11404 
1 1 1 -10 -17 20 o 270.886 25.002  91.618    16.166  118.070   20.947  52.652    25.423  306.286 28.660  194.206 52.832  112.0804       60.10483 
1 1 1 -10 -17 21 o 306.189 24.152  116.946   17.709  109.500   23.541  126.653   26.877  291.639 34.076  312.638 36.282  -20.99942      49.77533 
1 1 1 -10 -17 22 o 64.946  26.290  2.5043    6.3989  2.5043    6.3989  0.0000    0.0000  64.946  26.290  ?       ?       0.000000       26.29021 
1 1 1 -10 -17 23 o 290.403 26.505  106.932   18.378  151.803   25.331  57.066    26.704  343.603 30.865  196.567 54.417  147.0353       62.56066 
1 1 1 -10 -17 24 o 406.500 23.747  207.845   23.204  208.951   28.692  205.753   39.451  403.074 29.693  387.529 42.884  15.54462       52.16036 
1 1 1 -10 -17 25 o 430.549 52.404  272.269   53.350  0.0000    0.0000  272.269   53.350  ?       ?       430.549 52.404  0.000000       52.40376 
1 1 1 -10 -17 26 o 133.095 21.173  22.687    6.5758  24.139    7.1130  14.149    17.249  136.979 22.273  112.153 43.886  24.82648       49.21424 
1 1 1 -10 -17 27 o 62.095  26.095  1.3940    6.6283  -3.3180   7.2535  25.248    16.320  55.315  25.091  132.003 43.850  -76.68779      50.52047 
1 1 1 -10 -17 28 o 73.376  25.821  6.4131    5.6770  7.4554    6.0547  -1.1669   16.328  77.717  26.706  85.927  38.421  -8.210228      46.79091 
1 1 1 -10 -17 29 o 141.650 29.706  27.694    9.8336  27.694    9.8336  0.0000    0.0000  141.650 29.706  ?       ?       0.000000       29.70570 
1 1 1 -10 -17 30 o 196.914 22.685  50.721    10.588  46.955    12.306  61.455    20.775  185.520 28.375  197.099 44.692  -11.57947      52.93894 
1 1 1 -10 -17 31 o 276.908 22.696  100.580   15.040  89.749    22.132  109.874   20.500  244.121 38.853  280.510 30.776  -36.38887      49.56529 
1 1 1 -10 -17 32 o 139.873 42.639  32.590    15.702  82.311    87.112  30.920    15.964  142.583 70.339  135.613 43.253  6.969345       82.57346 
1 1 1 -10 -16 1  o 398.305 27.526  195.177   26.306  195.177   26.306  0.0000    0.0000  398.305 27.526  ?       ?       0.000000       27.52618 
1 1 1 -10 -16 2  o 251.666 24.793  78.045    14.868  78.045    14.868  0.0000    0.0000  251.666 24.793  ?       ?       0.000000       24.79319 
1 1 1 -10 -16 3  o 686.199 32.022  580.085   52.903  615.535   84.528  557.257   67.831  696.602 50.607  667.546 42.306  29.05634       65.96111 
1 1 1 -10 -16 4  o 195.220 17.383  46.610    8.1073  48.514    12.651  45.282    10.561  197.394 27.274  191.390 23.338  6.003204       35.89656 
1 1 1 -10 -16 5  o 590.207 32.884  429.679   46.671  0.0000    0.0000  429.679   46.671  ?       ?       590.207 32.884  0.000000       32.88364 
1 1 1 -10 -16 6  o 344.798 16.405  144.500   13.617  152.064   18.801  136.155   19.747  352.744 22.189  333.198 24.725  19.54578       33.22165 
1 1 1 -10 -16 7  o 157.075 21.021  30.532    7.7717  34.611    9.7206  23.305    12.939  166.661 24.923  135.339 38.031  31.32239       45.47020 
1 1 1 -10 -16 8  o 423.209 38.416  223.440   38.823  223.440   38.823  0.0000    0.0000  423.209 38.416  ?       ?       0.000000       38.41559 
1 1 1 -10 -16 9  o 535.196 25.624  350.553   33.012  385.536   52.755  328.039   42.322  556.200 39.545  514.912 34.240  41.28760       52.30859 
1 1 1 -10 -16 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -16 11 o 472.925 31.552  276.120   35.819  0.0000    0.0000  276.120   35.819  ?       ?       472.925 31.552  0.000000       31.55246 
1 1 1 -10 -16 12 o 411.741 26.998  208.360   26.689  224.817   37.739  191.895   37.748  424.452 37.205  390.664 40.616  33.78726       55.08008 
1 1 1 -10 -16 13 o 344.026 17.552  144.116   14.530  134.562   19.954  154.900   21.199  330.863 25.169  355.185 24.879  -24.32224      35.39011 
1 1 1 -10 -16 14 o 242.265 19.475  71.865    11.295  94.691    17.836  56.584    14.594  276.692 27.046  212.731 29.185  63.96098       39.78976 
1 1 1 -10 -16 15 o 214.723 28.893  57.654    14.598  57.654    14.598  0.0000    0.0000  214.723 28.893  ?       ?       0.000000       28.89296 
1 1 1 -10 -16 16 o 666.624 30.503  549.632   48.961  544.355   65.084  556.510   74.313  656.940 41.244  660.126 46.936  -3.186279      62.48224 
1 1 1 -10 -16 17 o 71.286  27.058  4.5041    6.4159  4.9873    9.0587  4.0177    9.0882  81.020  31.774  78.856  31.536  2.164955       44.76710 
1 1 1 -10 -16 18 o 217.719 30.940  59.916    15.806  0.0000    0.0000  59.916    15.806  ?       ?       217.719 30.940  0.000000       30.94007 
1 1 1 -10 -16 19 o 203.629 21.471  51.364    10.397  49.577    14.097  53.495    15.394  197.487 30.553  204.758 32.203  -7.270645      44.39063 
1 1 1 -10 -16 20 o 276.567 19.155  94.044    12.711  94.567    14.987  92.704    23.990  276.343 22.663  267.581 38.220  8.761963       44.43380 
1 1 1 -10 -16 21 o 141.230 30.747  25.930    10.186  25.930    10.186  0.0000    0.0000  141.230 30.747  ?       ?       0.000000       30.74677 
1 1 1 -10 -16 22 o 133.485 25.435  22.851    7.8976  35.457    10.270  4.6093    12.354  166.792 26.381  88.613  36.282  78.17915       44.85922 
1 1 1 -10 -16 23 o 145.026 19.299  26.334    6.5895  22.455    7.3410  42.423    14.950  132.487 23.827  178.542 35.930  -46.05540      43.11236 
1 1 1 -10 -16 24 o 384.422 41.942  199.840   38.295  0.0000    0.0000  199.840   38.295  ?       ?       384.422 41.942  0.000000       41.94233 
1 1 1 -10 -16 25 o 226.996 37.075  69.541    19.617  45.576    55.211  73.004    20.987  176.034 74.710  231.480 38.934  -55.44635      84.24589 
1 1 1 -10 -16 26 o 180.705 21.334  41.355    9.1279  41.278    11.655  41.477    14.680  177.606 28.116  173.936 36.140  3.669800       45.78930 
1 1 1 -10 -16 27 o 103.413 23.234  14.031    5.6587  12.822    6.2771  19.280    13.075  98.286  26.041  118.469 39.245  -20.18382      47.09859 
1 1 1 -10 -16 28 o 95.936  29.464  12.300    7.4799  12.300    7.4799  0.0000    0.0000  95.936  29.464  ?       ?       0.000000       29.46417 
1 1 1 -10 -16 29 o 335.035 19.609  142.178   15.792  153.266   20.749  126.915   24.345  342.694 25.257  302.907 33.870  39.78745       42.25008 
1 1 1 -10 -16 30 o 107.202 29.958  16.098    8.0522  22.212    9.2645  -2.7836   16.281  125.516 30.806  82.358  37.449  43.15827       48.49170 
1 1 1 -10 -16 31 o 194.536 46.362  61.954    21.464  0.0000    0.0000  61.954    21.464  ?       ?       194.536 46.362  0.000000       46.36209 
1 1 1 -10 -16 32 o 75.850  29.157  6.5389    7.5119  5.7039    8.4595  9.6520    16.335  75.729  30.378  95.906  40.667  -20.17651      50.76071 
1 1 1 -10 -16 33 o 102.791 29.160  15.210    7.5696  22.122    9.5254  3.3644    12.470  122.344 31.919  79.669  34.672  42.67497       47.12694 
1 1 1 -10 -15 1  o 823.134 45.595  848.674   90.254  848.674   90.254  0.0000    0.0000  823.134 45.595  ?       ?       0.000000       45.59501 
1 1 1 -10 -15 2  o 153.809 16.162  28.990    5.9119  34.823    8.1756  22.598    8.5590  168.042 20.581  133.625 27.450  34.41684       34.30900 
1 1 1 -10 -15 3  o 686.756 28.493  577.662   47.138  558.746   67.294  595.885   66.050  669.847 41.821  692.888 39.650  -23.04083      57.62923 
1 1 1 -10 -15 4  o 93.810  30.085  10.531    7.7155  0.0000    0.0000  10.531    7.7155  ?       ?       93.810  30.085  0.000000       30.08548 
1 1 1 -10 -15 5  o 949.976 34.239  1110.78   78.397  1119.76   121.069 1104.30   102.879 940.881 53.520  940.333 45.452  0.5480957      70.21561 
1 1 1 -10 -15 6  f 653.020 27.869  521.932   43.836  548.412   60.264  492.177   63.880  665.682 37.652  628.461 42.350  37.22089       56.66674 
1 1 1 -10 -15 7  o 188.292 17.968  43.399    8.0689  43.399    8.0689  0.0000    0.0000  188.292 17.968  ?       ?       0.000000       17.96791 
1 1 1 -10 -15 8  o 511.385 25.386  319.667   31.244  326.697   48.089  314.532   41.101  512.650 39.151  504.790 33.923  7.860413       51.80276 
1 1 1 -10 -15 9  f 657.155 34.526  532.674   54.584  492.321   76.917  573.613   77.472  623.572 51.552  675.515 47.813  -51.94293      70.31169 
1 1 1 -10 -15 10 o 206.861 22.128  52.648    10.880  0.0000    0.0000  52.648    10.880  ?       ?       206.861 22.128  0.000000       22.12839 
1 1 1 -10 -15 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -15 12 o 129.636 20.088  20.900    6.0837  15.697    8.3353  26.830    8.8999  111.325 30.237  146.077 26.199  -34.75245      40.00804 
1 1 1 -10 -15 13 o 257.761 18.282  81.084    11.303  87.269    18.347  77.301    14.350  265.332 29.120  250.642 24.007  14.68982       37.74001 
1 1 1 -10 -15 14 o 275.798 21.406  93.160    14.141  93.160    14.141  0.0000    0.0000  275.798 21.406  ?       ?       0.000000       21.40551 
1 1 1 -10 -15 15 o 613.630 35.225  467.323   51.964  455.809   73.555  478.795   73.423  596.822 51.554  612.745 50.069  -15.92285      71.86612 
1 1 1 -10 -15 16 o 137.277 21.140  23.486    6.7816  29.257    9.4748  17.425    9.7110  152.379 26.729  117.133 32.960  35.24586       42.43577 
1 1 1 -10 -15 17 f 396.529 25.955  193.599   24.710  0.0000    0.0000  193.599   24.710  ?       ?       396.529 25.955  0.000000       25.95462 
1 1 1 -10 -15 18 o 261.338 18.494  83.586    11.593  83.080    18.403  83.920    14.928  257.666 30.153  260.656 23.991  -2.990753      38.53283 
1 1 1 -10 -15 19 o 582.659 22.880  416.780   32.122  359.424   44.545  478.915   46.363  535.211 34.660  620.350 31.056  -85.13959      46.53808 
1 1 1 -10 -15 20 o 532.735 28.213  352.742   36.157  306.142   52.050  396.198   50.264  485.610 44.906  558.656 37.485  -73.04633      58.49475 
1 1 1 -10 -15 21 o 71.611  26.205  5.2124    5.9113  5.4924    5.9437  -20.3295  56.769  72.632  26.322  147.972 68.262  -75.34052      73.16117 
1 1 1 -10 -15 22 o 219.630 20.443  59.771    10.715  97.440    16.742  33.635    13.946  279.269 25.100  159.317 36.972  119.9515       44.68727 
1 1 1 -10 -15 23 o 124.831 25.620  20.083    7.4621  12.896    9.0293  35.568    13.253  101.338 32.551  164.108 34.546  -62.77023      47.46542 
1 1 1 -10 -15 24 o 130.923 37.737  23.040    12.580  0.0000    0.0000  23.040    12.580  ?       ?       130.923 37.737  0.000000       37.73735 
1 1 1 -10 -15 25 o 43.919  20.646  -5.6532   5.5966  -3.6937   6.2558  -13.5091  12.526  50.550  23.073  63.636  30.205  -13.08647      38.00944 
1 1 1 -10 -15 26 o 359.471 19.069  160.695   16.490  156.121   22.032  166.520   24.864  349.748 26.285  359.256 28.911  -9.507904      39.07389 
1 1 1 -10 -15 27 o 96.872  28.926  12.389    7.2800  12.389    7.2800  0.0000    0.0000  96.872  28.926  ?       ?       0.000000       28.92553 
1 1 1 -10 -15 28 o 149.530 18.734  28.310    6.6148  26.131    7.2278  39.550    16.413  142.460 21.700  164.696 41.345  -22.23593      46.69352 
1 1 1 -10 -15 29 o 157.666 23.798  32.507    8.7766  27.848    10.217  45.628    17.145  142.261 30.652  175.466 41.184  -33.20525      51.33916 
1 1 1 -10 -15 30 o 155.295 37.854  35.682    14.061  0.0000    0.0000  35.682    14.061  ?       ?       155.295 37.854  0.000000       37.85415 
1 1 1 -10 -15 31 o 87.142  29.181  10.165    7.2248  5.6442    8.6094  20.927    13.284  76.808  30.702  117.672 39.570  -40.86448      50.08422 
1 1 1 -10 -15 32 f 96.864  26.964  13.126    6.5366  15.755    7.4330  4.1546    13.730  105.380 28.525  84.084  36.489  21.29618       46.31505 
1 1 1 -10 -15 33 o 69.806  29.073  3.5671    8.1171  3.5671    8.1171  0.0000    0.0000  69.806  29.073  ?       ?       0.000000       29.07322 
1 1 1 -10 -14 1  o 696.275 27.489  592.759   46.117  586.207   81.389  595.857   55.969  682.662 49.724  695.992 33.407  -13.33014      59.90434 
1 1 1 -10 -14 2  o 138.106 17.585  23.497    5.7303  28.537    7.0174  13.409    9.9270  152.099 19.563  105.862 34.142  46.23681       39.34989 
1 1 1 -10 -14 3  f 702.054 46.847  616.309   78.948  0.0000    0.0000  616.309   78.948  ?       ?       702.054 46.847  0.000000       46.84696 
1 1 1 -10 -14 4  o 642.968 25.030  504.241   38.780  531.984   62.121  486.526   49.641  655.505 39.436  629.229 32.791  26.27625       51.28778 
1 1 1 -10 -14 5  o 642.172 27.792  504.153   42.986  603.199   68.658  440.297   55.128  697.541 40.950  596.557 38.482  100.9840       56.19414 
1 1 1 -10 -14 6  o 552.721 33.655  375.996   44.697  375.996   44.697  0.0000    0.0000  552.721 33.655  ?       ?       0.000000       33.65516 
1 1 1 -10 -14 7  o 629.375 23.402  482.530   35.497  497.873   51.126  468.251   49.324  636.356 33.395  617.141 33.227  19.21515       47.10928 
1 1 1 -10 -14 8  o 988.438 38.253  1205.94   91.111  1260.42   111.006 1093.47   159.494 1005.76 45.837  915.199 72.785  90.55927       86.01535 
1 1 1 -10 -14 9  o 445.174 24.438  242.034   26.164  241.788   48.078  242.137   31.187  438.567 46.096  444.162 29.247  -5.594574      54.59122 
1 1 1 -10 -14 10 o 300.354 32.775  111.903   23.381  0.0000    0.0000  111.903   23.381  ?       ?       300.354 32.775  0.000000       32.77533 
1 1 1 -10 -14 11 f 318.930 16.108  123.589   12.363  133.988   17.216  112.518   17.764  331.270 21.645  302.937 24.497  28.33276       32.69008 
1 1 1 -10 -14 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -14 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -14 14 o 533.923 28.225  349.840   36.254  341.777   55.120  355.987   48.130  521.600 44.187  535.305 37.479  -13.70532      57.94046 
1 1 1 -10 -14 15 o 511.731 23.127  319.864   28.498  264.580   39.250  381.499   41.444  461.556 35.496  556.445 30.972  -94.88916      47.10939 
1 1 1 -10 -14 16 o 302.015 24.134  112.054   17.451  0.0000    0.0000  112.054   17.451  ?       ?       302.015 24.134  0.000000       24.13412 
1 1 1 -10 -14 17 o 359.614 17.522  157.496   15.167  142.792   21.049  173.372   21.872  340.591 25.791  375.877 24.232  -35.28625      35.38829 
1 1 1 -10 -14 18 o 431.736 19.832  227.546   20.616  190.184   28.936  266.064   29.381  391.436 30.869  465.017 26.277  -73.58014      40.53892 
1 1 1 -10 -14 19 o 210.388 18.044  54.276    9.0767  60.428    14.127  49.951    11.845  220.033 27.171  200.290 25.042  19.74196       36.95065 
1 1 1 -10 -14 20 o 443.974 30.144  245.535   32.119  245.535   32.119  0.0000    0.0000  443.974 30.144  ?       ?       0.000000       30.14411 
1 1 1 -10 -14 21 o 335.040 25.040  139.205   20.107  258.160   33.925  74.785    24.965  453.812 31.153  237.281 45.231  216.5309       54.92100 
1 1 1 -10 -14 22 o 416.781 19.155  213.213   19.223  187.572   26.697  240.817   27.700  386.818 28.794  439.888 26.202  -53.07034      38.93130 
1 1 1 -10 -14 23 o 273.298 25.895  93.702    16.882  0.0000    0.0000  93.702    16.882  ?       ?       273.298 25.895  0.000000       25.89477 
1 1 1 -10 -14 24 o 450.565 20.428  251.047   22.163  267.367   31.393  234.830   31.294  459.960 28.409  429.594 30.369  30.36624       41.58543 
1 1 1 -10 -14 25 o 341.449 24.448  146.708   20.020  143.927   28.073  149.586   28.558  330.759 35.722  337.341 35.602  -6.582916      50.43388 
1 1 1 -10 -14 26 o 249.913 31.346  81.701    18.497  81.701    18.497  0.0000    0.0000  249.913 31.346  ?       ?       0.000000       31.34562 
1 1 1 -10 -14 27 o 88.943  23.261  10.333    5.0507  10.356    5.4355  10.185    13.667  89.008  24.516  99.862  39.067  -10.85415      46.12242 
1 1 1 -10 -14 28 f 138.835 22.392  24.888    7.2501  20.517    8.7166  34.702    13.060  123.100 29.679  158.086 35.131  -34.98550      45.98922 
1 1 1 -10 -14 29 o 150.333 70.417  26.962    64.097  0.0000    0.0000  26.962    64.097  ?       ?       150.333 70.417  0.000000       70.41657 
1 1 1 -10 -14 30 o 179.448 24.255  42.335    10.239  42.353    12.516  42.296    17.804  175.425 30.668  164.889 43.935  10.53601       53.57990 
1 1 1 -10 -14 31 o 97.759  26.442  13.122    6.3899  15.444    7.1013  3.2465    14.647  105.597 27.565  86.043  37.509  19.55428       46.54855 
1 1 1 -10 -14 32 o 109.496 32.995  17.543    9.4401  17.543    9.4401  0.0000    0.0000  109.496 32.995  ?       ?       0.000000       32.99477 
1 1 1 -10 -14 33 o 178.114 21.727  41.932    9.1499  46.085    12.868  37.686    13.013  179.546 30.794  158.396 34.966  21.15007       46.59296 
1 1 1 -10 -13 1  o 391.154 24.676  186.926   23.183  167.826   32.417  206.923   33.169  367.735 37.017  409.546 33.848  -41.81128      50.15935 
1 1 1 -10 -13 2  o 409.549 37.456  207.792   36.625  0.0000    0.0000  207.792   36.625  ?       ?       409.549 37.456  0.000000       37.45640 
1 1 1 -10 -13 3  o 549.199 23.492  367.316   31.077  378.912   42.533  354.035   45.517  555.800 31.831  536.182 35.360  19.61798       47.57627 
1 1 1 -10 -13 4  o 590.663 25.844  425.474   36.764  431.813   51.102  418.674   52.931  592.276 35.907  582.539 37.841  9.736938       52.16584 
1 1 1 -10 -13 5  o 229.308 17.397  64.075    9.5592  64.075    9.5592  0.0000    0.0000  229.308 17.397  ?       ?       0.000000       17.39705 
1 1 1 -10 -13 6  o 315.405 19.430  121.104   14.724  119.089   16.215  130.570   35.150  312.445 21.630  321.474 46.650  -9.029755      51.42053 
1 1 1 -10 -13 7  o 210.223 12.570  53.643    6.3503  47.588    8.3682  61.864    9.7507  197.372 17.751  225.202 18.086  -27.82953      25.34194 
1 1 1 -10 -13 8  o 401.605 24.056  196.828   23.217  205.972   32.790  187.635   32.877  408.818 33.516  389.619 35.336  19.19888       48.70264 
1 1 1 -10 -13 9  o 519.630 31.168  331.259   38.921  0.0000    0.0000  331.259   38.921  ?       ?       519.630 31.168  0.000000       31.16801 
1 1 1 -10 -13 10 o 747.114 35.138  686.559   63.201  636.222   100.377 719.623   81.351  707.082 59.348  760.715 44.490  -53.63275      74.17239 
1 1 1 -10 -13 11 o 646.593 27.421  510.956   42.707  530.733   58.493  488.377   62.500  655.700 37.102  627.156 41.512  28.54419       55.67608 
1 1 1 -10 -13 12 o 518.932 31.336  330.962   39.076  330.962   39.076  0.0000    0.0000  518.932 31.336  ?       ?       0.000000       31.33613 
1 1 1 -10 -13 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -13 14 o 401.378 22.658  196.712   21.867  120.056   34.827  246.600   28.096  306.137 48.756  448.769 26.044  -142.6324      55.27595 
1 1 1 -10 -13 15 o 851.146 40.704  901.295   83.399  0.0000    0.0000  901.295   83.399  ?       ?       851.146 40.704  0.000000       40.70377 
1 1 1 -10 -13 16 o 573.497 26.629  403.008   36.768  404.780   57.786  401.803   47.661  568.355 42.419  569.654 34.822  -1.298767      54.88143 
1 1 1 -10 -13 17 o 369.118 22.462  166.701   19.922  148.032   28.402  184.782   27.950  344.527 34.615  386.674 30.180  -42.14719      45.92389 
1 1 1 -10 -13 18 o 390.573 21.223  186.465   19.937  177.312   25.099  202.113   32.817  379.198 27.606  402.843 34.062  -23.64484      43.84418 
1 1 1 -10 -13 19 o 223.637 27.679  62.364    14.626  62.364    14.626  0.0000    0.0000  223.637 27.679  ?       ?       0.000000       27.67914 
1 1 1 -10 -13 20 o 372.123 18.540  169.151   16.604  240.414   23.955  103.254   23.035  442.645 22.489  286.118 34.012  156.5279       40.77528 
1 1 1 -10 -13 21 o 416.568 18.997  212.328   19.055  195.507   26.858  229.376   27.039  396.457 28.245  430.461 26.141  -34.00378      38.48563 
1 1 1 -10 -13 22 o 340.597 27.372  144.809   22.318  0.0000    0.0000  144.809   22.318  ?       ?       340.597 27.372  0.000000       27.37233 
1 1 1 -10 -13 23 o 568.848 29.912  406.672   40.935  374.522   45.784  534.799   91.400  541.753 35.195  614.208 62.508  -72.45526      71.73578 
1 1 1 -10 -13 24 o 255.572 22.567  81.440    13.781  74.431    18.073  91.176    21.301  240.464 31.920  265.439 34.021  -24.97504      46.65058 
1 1 1 -10 -13 25 o 196.878 19.154  48.228    8.9893  48.228    8.9893  0.0000    0.0000  196.878 19.154  ?       ?       0.000000       19.15444 
1 1 1 -10 -13 26 o 157.436 20.469  31.252    7.5958  26.476    9.7585  38.595    12.099  141.596 29.505  171.329 30.363  -29.73341      42.33751 
1 1 1 -10 -13 27 o 239.059 15.810  70.630    9.0736  63.538    11.393  82.932    15.005  224.568 21.267  255.054 24.676  -30.48514      32.57588 
1 1 1 -10 -13 28 o 165.445 39.881  39.027    15.741  0.0000    0.0000  39.027    15.741  ?       ?       165.445 39.881  0.000000       39.88057 
1 1 1 -10 -13 29 o 97.712  26.412  12.793    6.3781  10.347    7.3178  20.523    13.010  89.301  29.350  120.350 39.109  -31.04894      48.89721 
1 1 1 -10 -13 30 o 131.322 40.357  25.778    14.030  197.978   103.908 22.580    14.160  203.446 93.303  123.551 40.838  79.89520       101.8485 
1 1 1 -10 -13 31 o 236.002 18.039  70.632    10.200  77.688    12.469  56.354    17.736  245.327 21.262  194.404 39.146  50.92291       44.54736 
1 1 1 -10 -13 32 o 152.772 31.733  33.386    11.321  33.389    11.660  33.331    47.283  152.021 32.739  134.558 62.154  17.46271       70.24917 
1 1 1 -10 -13 33 o 168.420 20.357  37.121    8.1097  42.593    9.6103  23.588    15.114  178.878 22.769  120.217 42.144  58.66084       47.90147 
1 1 1 -10 -12 1  o 357.066 30.279  156.654   25.855  0.0000    0.0000  156.654   25.855  ?       ?       357.066 30.279  0.000000       30.27855 
1 1 1 -10 -12 2  o 460.823 23.712  258.682   26.292  246.335   42.025  266.622   33.702  446.091 39.427  466.592 30.078  -20.50150      49.59044 
1 1 1 -10 -12 3  o 407.886 20.529  202.296   20.151  231.449   32.070  183.277   25.903  434.488 30.772  386.962 27.915  47.52646       41.54681 
1 1 1 -10 -12 4  o 408.757 26.086  204.046   25.608  195.574   32.302  218.378   42.013  398.551 33.893  419.178 42.084  -20.62726      54.03466 
1 1 1 -10 -12 5  o 499.784 42.658  309.808   50.980  309.808   50.980  0.0000    0.0000  499.784 42.658  ?       ?       0.000000       42.65808 
1 1 1 -10 -12 6  o 206.204 17.429  51.868    8.5955  50.601    11.604  53.408    12.795  202.661 24.193  207.958 26.056  -5.296967      35.55602 
1 1 1 -10 -12 7  o 124.848 15.172  19.141    4.4792  24.242    6.7373  15.099    5.9963  139.908 20.559  109.439 23.404  30.46912       31.15115 
1 1 1 -10 -12 8  o 809.324 53.818  820.576   104.558 0.0000    0.0000  820.576   104.558 ?       ?       809.324 53.818  0.000000       53.81820 
1 1 1 -10 -12 9  o 439.369 19.619  234.564   20.758  226.788   35.129  238.737   25.731  429.145 34.189  442.522 24.177  -13.37698      41.87341 
1 1 1 -10 -12 10 o 1143.67 39.542  1611.32   109.016 1469.26   168.730 1713.11   142.830 1073.45 65.418  1171.83 50.606  -98.38416      82.70706 
1 1 1 -10 -12 11 o 224.032 17.579  61.197    9.4317  61.197    9.4317  0.0000    0.0000  224.032 17.579  ?       ?       0.000000       17.57886 
1 1 1 -10 -12 12 o 412.562 20.908  207.203   20.757  205.420   27.039  209.763   32.391  409.523 27.508  412.608 32.786  -3.084747      42.79742 
1 1 1 -10 -12 13 o 170.726 18.024  35.737    7.3171  31.117    9.6689  41.928    11.194  157.712 26.321  183.720 25.960  -26.00769      36.96886 
1 1 1 -10 -12 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -12 15 o 428.375 32.918  226.663   33.783  257.195   92.962  222.018   36.262  426.440 92.928  423.050 35.842  3.389709       99.60017 
1 1 1 -10 -12 16 o 478.660 30.160  281.966   34.676  288.116   50.035  276.283   48.102  478.907 43.758  469.236 42.936  9.671021       61.30499 
1 1 1 -10 -12 17 o 220.089 19.440  59.330    10.224  53.955    13.746  65.982    15.294  208.112 28.074  230.499 28.061  -22.38724      39.69359 
1 1 1 -10 -12 18 o 199.985 17.167  48.915    8.2085  48.915    8.2085  0.0000    0.0000  199.985 17.167  ?       ?       0.000000       17.16735 
1 1 1 -10 -12 19 o 159.995 17.559  31.479    6.6713  43.536    9.0576  17.182    9.8629  187.990 20.278  116.432 33.370  71.55772       39.04767 
1 1 1 -10 -12 20 o 365.782 18.896  163.396   16.630  132.754   28.137  179.846   20.616  324.320 36.573  382.925 22.398  -58.60535      42.88659 
1 1 1 -10 -12 21 o 205.409 25.695  52.684    12.464  0.0000    0.0000  52.684    12.464  ?       ?       205.409 25.695  0.000000       25.69513 
1 1 1 -10 -12 22 o 316.587 19.615  123.067   14.919  109.879   23.998  131.375   19.046  293.891 34.477  325.661 24.402  -31.76993      42.23934 
1 1 1 -10 -12 23 o 316.202 19.493  123.004   14.808  120.241   17.890  129.019   26.390  311.115 24.004  317.458 35.014  -6.343384      42.45143 
1 1 1 -10 -12 24 o 170.217 21.576  36.277    8.6677  31.828    10.615  45.178    15.014  157.015 29.074  185.626 34.779  -28.61095      45.33121 
1 1 1 -10 -12 25 o 198.539 27.174  50.353    12.684  50.127    12.897  57.022    70.045  197.854 27.762  197.767 84.050  0.8761597E-01  88.51617 
1 1 1 -10 -12 26 o 118.236 19.171  17.695    5.2852  10.265    6.0618  41.248    10.792  89.271  26.330  179.396 25.648  -90.12554      36.75698 
1 1 1 -10 -12 27 o 123.178 26.382  19.933    7.6092  27.217    9.4517  6.5181    12.828  143.730 28.246  91.615  37.173  52.11572       46.68707 
1 1 1 -10 -12 28 o 58.264  27.870  -13.3192  11.098  -80.3998  85.894  -12.1804  11.191  135.736 67.466  59.718  28.404  76.01808       73.20161 
1 1 1 -10 -12 29 o 271.367 19.008  92.562    12.374  69.401    19.731  107.576   15.887  221.984 38.195  290.138 22.865  -68.15425      44.51556 
1 1 1 -10 -12 30 f 146.679 22.659  28.074    7.7658  23.824    9.0638  39.806    15.060  131.776 29.253  165.007 38.510  -33.23076      48.36072 
1 1 1 -10 -12 31 o 137.249 34.584  27.357    11.453  27.357    11.453  0.0000    0.0000  137.249 34.584  ?       ?       0.000000       34.58419 
1 1 1 -10 -12 32 o 118.714 25.178  19.217    6.9923  19.128    8.5338  19.397    12.197  115.891 30.201  113.674 37.912  2.216118       48.47039 
1 1 1 -10 -12 33 o 188.913 25.051  48.283    11.144  46.060    14.435  51.562    17.532  175.686 35.260  179.709 41.279  -4.023041      54.28865 
1 1 1 -10 -11 1  f 540.503 26.824  356.262   34.894  365.874   57.391  350.625   43.950  543.144 44.148  534.500 34.239  8.644592       55.86862 
1 1 1 -10 -11 2  o 323.337 15.801  126.840   12.297  107.610   22.176  135.378   14.777  295.362 31.589  333.777 18.410  -38.41507      36.56208 
1 1 1 -10 -11 3  o 644.459 32.133  508.186   49.837  520.424   65.561  491.435   76.704  649.111 42.062  627.323 51.088  21.78821       66.17539 
1 1 1 -10 -11 4  o 879.236 50.062  961.587   105.826 961.587   105.826 0.0000    0.0000  879.236 50.062  ?       ?       0.000000       50.06174 
1 1 1 -10 -11 5  o 461.577 19.013  258.636   21.142  252.077   27.654  267.863   32.799  454.688 25.292  467.996 29.175  -13.30740      38.61149 
1 1 1 -10 -11 6  o 556.407 20.887  376.032   28.008  381.858   40.607  370.744   38.682  558.840 30.210  550.858 29.191  7.981689       42.00871 
1 1 1 -10 -11 7  o 291.947 26.254  104.486   18.307  0.0000    0.0000  104.486   18.307  ?       ?       291.947 26.254  0.000000       26.25405 
1 1 1 -10 -11 8  o 718.632 30.790  631.047   53.295  664.729   74.860  596.430   75.891  733.646 42.446  693.604 45.573  40.04193       62.27847 
1 1 1 -10 -11 9  o 330.046 17.020  132.267   13.516  110.143   16.994  170.355   22.298  300.214 23.638  373.561 24.865  -73.34720      34.30772 
1 1 1 -10 -11 10 f 348.783 23.227  148.399   19.447  148.399   19.447  0.0000    0.0000  348.783 23.227  ?       ?       0.000000       23.22731 
1 1 1 -10 -11 11 o 416.874 29.340  212.945   29.340  194.844   32.961  282.000   64.382  397.472 34.697  470.938 57.840  -73.46625      67.44869 
1 1 1 -10 -11 12 o 732.124 32.671  656.961   57.601  524.537   83.482  777.291   79.578  645.415 54.073  792.782 41.725  -147.3676      68.29948 
1 1 1 -10 -11 13 o 343.800 18.040  143.690   14.921  117.342   24.565  159.096   18.784  307.722 33.612  361.274 21.635  -53.55203      39.97271 
1 1 1 -10 -11 14 o 794.691 38.246  780.032   73.163  0.0000    0.0000  780.032   73.163  ?       ?       794.691 38.246  0.000000       38.24610 
1 1 1 -10 -11 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -11 16 o 333.201 18.314  135.157   14.675  126.941   24.761  139.606   18.220  319.957 32.506  337.950 22.459  -17.99277      39.50992 
1 1 1 -10 -11 17 o 210.206 25.969  54.759    12.899  54.759    12.899  0.0000    0.0000  210.206 25.969  ?       ?       0.000000       25.96863 
1 1 1 -10 -11 18 o 430.049 25.506  226.787   26.363  191.563   93.801  229.808   27.470  356.711 103.118 432.668 26.424  -75.95776      106.4501 
1 1 1 -10 -11 19 o 621.109 32.957  477.603   49.242  451.990   79.044  493.848   62.950  590.450 56.125  626.891 41.833  -36.44196      69.99965 
1 1 1 -10 -11 20 o 355.939 35.876  159.057   30.409  0.0000    0.0000  159.057   30.409  ?       ?       355.939 35.876  0.000000       35.87649 
1 1 1 -10 -11 21 o 122.196 13.743  18.344    3.9840  17.358    4.8578  20.369    6.9626  118.159 17.562  126.974 23.581  -8.815231      29.40255 
1 1 1 -10 -11 22 o 176.814 17.503  38.480    7.3737  40.970    10.765  36.280    10.121  180.673 25.378  169.800 25.474  10.87358       35.95759 
1 1 1 -10 -11 23 o 444.168 25.333  244.829   27.052  243.651   32.162  247.677   50.021  440.457 30.432  431.348 48.894  9.109222       57.59166 
1 1 1 -10 -11 24 o 186.420 18.438  42.992    8.1895  42.992    8.1895  0.0000    0.0000  186.420 18.438  ?       ?       0.000000       18.43764 
1 1 1 -10 -11 25 o 237.563 18.395  69.761    10.468  80.818    16.792  62.732    13.388  252.086 28.066  222.852 25.333  29.23399       37.80844 
1 1 1 -10 -11 26 o 468.387 24.093  275.375   27.153  285.018   36.706  263.720   40.351  469.193 32.607  446.119 37.821  23.07437       49.93678 
1 1 1 -10 -11 27 o 205.058 33.887  56.133    16.191  0.0000    0.0000  56.133    16.191  ?       ?       205.058 33.887  0.000000       33.88735 
1 1 1 -10 -11 28 o 269.179 16.367  89.777    10.586  80.089    14.691  100.242   15.268  250.130 24.648  281.246 22.678  -31.11609      33.49359 
1 1 1 -10 -11 29 o 248.395 23.452  79.137    13.897  87.783    19.754  70.665    19.555  254.868 32.869  225.025 37.301  29.84332       49.71674 
1 1 1 -10 -11 30 f 190.364 22.951  46.974    10.335  46.974    10.335  0.0000    0.0000  190.364 22.951  ?       ?       0.000000       22.95055 
1 1 1 -10 -11 31 o 267.137 19.538  90.999    12.513  84.150    20.472  95.085    15.811  242.226 36.110  268.980 24.620  -26.75378      43.70432 
1 1 1 -10 -11 32 o 67.173  26.893  3.9255    6.6165  3.7357    7.6923  4.4654    12.972  69.811  28.612  83.905  35.929  -14.09438      45.92993 
1 1 1 -10 -11 33 o 211.963 28.494  62.383    14.212  0.0000    0.0000  62.383    14.212  ?       ?       211.963 28.494  0.000000       28.49381 
1 1 1 -10 -10 1  o 555.889 25.247  376.392   33.794  356.127   55.978  388.013   42.390  535.900 43.644  563.079 31.306  -27.17847      53.71120 
1 1 1 -10 -10 2  o 664.934 25.055  538.218   40.148  509.108   64.040  557.068   51.533  641.973 41.543  674.806 31.721  -32.83356      52.26850 
1 1 1 -10 -10 3  f 1268.38 74.092  2069.91   225.895 2069.91   225.895 0.0000    0.0000  1268.38 74.092  ?       ?       0.000000       74.09229 
1 1 1 -10 -10 4  o 658.136 21.700  526.279   34.431  494.671   49.620  555.631   47.816  635.475 32.450  674.437 29.438  -38.96234      43.81327 
1 1 1 -10 -10 5  o 1036.47 42.083  1325.64   105.084 1172.44   168.543 1423.06   134.406 953.347 73.803  1067.68 52.303  -114.3312      90.45672 
1 1 1 -10 -10 6  o 882.196 49.078  968.489   104.116 0.0000    0.0000  968.489   104.116 ?       ?       882.196 49.078  0.000000       49.07781 
1 1 1 -10 -10 7  f 281.155 19.616  96.302    13.232  78.156    18.390  115.776   19.052  251.239 30.974  307.449 25.908  -56.20941      40.38136 
1 1 1 -10 -10 8  o 597.169 27.668  435.118   39.781  391.752   52.539  493.386   60.901  563.602 38.850  632.373 40.097  -68.77161      55.83120 
1 1 1 -10 -10 9  o 589.047 26.124  422.867   37.058  401.269   51.655  445.771   53.195  570.830 37.693  602.054 36.773  -31.22455      52.65950 
1 1 1 -10 -10 10 o 401.703 33.483  198.539   32.177  198.539   32.177  0.0000    0.0000  401.703 33.483  ?       ?       0.000000       33.48333 
1 1 1 -10 -10 11 o 915.550 34.986  1027.34   77.189  953.239   119.871 1079.84   100.891 870.852 57.334  934.186 44.865  -63.33423      72.80137 
1 1 1 -10 -10 12 o 651.901 26.825  518.197   42.129  395.461   59.246  643.726   59.917  564.437 43.821  724.455 34.355  -160.0179      55.68261 
1 1 1 -10 -10 13 o 554.372 36.743  378.811   48.899  0.0000    0.0000  378.811   48.899  ?       ?       554.372 36.743  0.000000       36.74292 
1 1 1 -10 -10 14 o 703.985 28.055  605.508   47.586  512.733   66.409  703.413   68.220  642.426 43.067  755.352 37.527  -112.9263      57.12294 
1 1 1 -10 -10 15 o 652.458 33.276  523.466   52.243  479.795   75.429  563.731   72.428  616.928 51.102  672.193 44.888  -55.26471      68.01698 
1 1 1 -10 -10 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -10 17 f 437.256 17.872  232.421   18.827  309.498   27.716  166.387   25.654  503.627 22.854  367.527 29.151  136.1002       37.04172 
1 1 1 -10 -10 18 o 409.333 17.707  203.792   17.457  204.377   25.401  203.268   24.032  408.179 25.910  407.398 24.548  0.7811279      35.69243 
1 1 1 -10 -10 19 o 158.520 28.388  31.716    10.465  0.0000    0.0000  31.716    10.465  ?       ?       158.520 28.388  0.000000       28.38757 
1 1 1 -10 -10 20 o 460.666 31.467  263.054   34.786  188.045   100.542 273.254   37.076  343.882 108.411 468.962 32.957  -125.0799      113.3099 
1 1 1 -10 -10 21 o 145.787 12.731  25.959    4.4360  23.704    5.4476  30.398    7.6425  138.660 16.603  156.488 20.739  -17.82808      26.56616 
1 1 1 -10 -10 22 o 277.418 17.845  94.207    11.889  102.374   20.108  89.818    14.741  285.920 29.556  269.649 22.859  16.27127       37.36451 
1 1 1 -10 -10 23 o 467.245 32.283  274.978   36.193  274.978   36.193  0.0000    0.0000  467.245 32.283  ?       ?       0.000000       32.28299 
1 1 1 -10 -10 24 f 278.211 15.765  94.744    10.546  88.500    14.845  101.105   14.983  266.667 23.293  285.632 21.894  -18.96426      31.96742 
1 1 1 -10 -10 25 o 247.741 19.431  75.984    11.529  98.705    19.744  64.230    14.201  278.164 29.868  225.141 26.643  53.02303       40.02407 
1 1 1 -10 -10 26 o 226.693 30.557  66.618    16.298  0.0000    0.0000  66.618    16.298  ?       ?       226.693 30.557  0.000000       30.55740 
1 1 1 -10 -10 27 o 242.796 19.343  73.519    11.245  92.203    19.270  63.871    13.847  266.099 30.548  223.226 26.192  42.87361       40.23932 
1 1 1 -10 -10 28 o 200.713 17.422  50.217    8.3587  56.986    10.800  40.105    13.200  212.281 21.363  172.342 32.926  39.93837       39.24912 
1 1 1 -10 -10 29 o 178.586 32.505  43.421    13.498  43.421    13.498  0.0000    0.0000  178.586 32.505  ?       ?       0.000000       32.50504 
1 1 1 -10 -10 30 o 179.068 20.047  40.936    8.5182  42.429    13.234  39.880    11.130  175.138 32.494  172.690 27.628  2.448196       42.65216 
1 1 1 -10 -10 31 o 100.429 26.337  13.783    6.4632  12.041    7.7155  17.879    11.834  93.960  30.081  111.328 37.347  -17.36779      47.95445 
1 1 1 -10 -10 32 o 296.578 27.541  118.963   19.494  0.0000    0.0000  118.963   19.494  ?       ?       296.578 27.541  0.000000       27.54094 
1 1 1 -10 -10 33 o 184.912 18.939  44.162    8.3354  44.520    9.6727  43.127    16.429  183.430 22.300  163.675 41.520  19.75507       47.12954 
1 1 1 -10 -9  1  o 906.286 41.682  1014.60   90.956  1072.13   130.334 959.985   126.994 921.373 58.901  870.405 60.817  50.96777       84.66402 
1 1 1 -10 -9  2  o 262.510 68.714  91.331    44.049  91.331    44.049  0.0000    0.0000  262.510 68.714  ?       ?       0.000000       68.71419 
1 1 1 -10 -9  3  o 726.042 37.229  649.392   65.038  608.652   93.124  688.186   90.872  694.054 56.053  740.981 51.110  -46.92761      75.85642 
1 1 1 -10 -9  4  o 527.437 21.942  338.510   27.879  324.880   37.126  356.135   42.217  514.900 29.995  538.456 32.629  -23.55688      44.32115 
1 1 1 -10 -9  5  o 814.138 36.396  815.570   71.355  0.0000    0.0000  815.570   71.355  ?       ?       814.138 36.396  0.000000       36.39554 
1 1 1 -10 -9  6  o 723.289 26.833  638.237   46.774  580.117   68.324  689.501   64.168  684.457 41.543  748.853 35.595  -64.39532      54.70630 
1 1 1 -10 -9  7  o 677.774 26.533  560.290   43.333  588.846   63.707  535.703   59.114  691.042 38.336  659.406 37.285  31.63538       53.47717 
1 1 1 -10 -9  8  o 672.137 24.391  550.012   39.514  565.700   53.115  530.570   59.130  679.456 32.474  656.347 37.472  23.10938       49.58513 
1 1 1 -10 -9  9  o 747.418 34.061  684.898   61.299  684.898   61.299  0.0000    0.0000  747.418 34.061  ?       ?       0.000000       34.06090 
1 1 1 -10 -9  10 o 969.408 30.629  1147.64   71.593  1074.40   101.804 1219.31   100.701 931.498 45.406  994.219 42.049  -62.72162      61.88567 
1 1 1 -10 -9  11 o 936.420 40.877  1080.32   92.189  805.361   121.645 1451.32   141.301 796.583 63.786  1077.40 54.501  -280.8180      83.89846 
1 1 1 -10 -9  12 o 470.619 36.343  272.894   40.972  0.0000    0.0000  272.894   40.972  ?       ?       470.619 36.343  0.000000       36.34278 
1 1 1 -10 -9  13 o 788.758 38.625  766.000   73.328  708.034   105.186 820.806   102.279 748.734 58.658  809.893 52.593  -61.15894      78.78377 
1 1 1 -10 -9  14 o 201.872 17.224  49.734    8.3143  43.276    11.434  56.981    12.112  186.784 26.064  215.224 23.702  -28.43974      35.22934 
1 1 1 -10 -9  15 o 682.984 47.456  583.156   77.763  583.156   77.763  0.0000    0.0000  682.984 47.456  ?       ?       0.000000       47.45615 
1 1 1 -10 -9  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -9  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -9  18 o 211.438 18.273  54.682    9.2360  38.484    12.733  72.665    13.417  174.509 31.377  243.135 23.136  -68.62560      38.98416 
1 1 1 -10 -9  19 o 472.060 29.734  274.657   33.715  0.0000    0.0000  274.657   33.715  ?       ?       472.060 29.734  0.000000       29.73432 
1 1 1 -10 -9  20 o 245.208 15.166  73.220    8.9342  71.746    10.858  76.311    15.720  242.161 18.718  248.148 26.657  -5.987015      32.57221 
1 1 1 -10 -9  21 o 490.165 22.019  294.161   25.990  233.800   44.796  324.790   31.910  427.796 44.000  513.772 25.809  -85.97653      51.01051 
1 1 1 -10 -9  22 f 165.426 23.529  34.223    9.1325  34.223    9.1325  0.0000    0.0000  165.426 23.529  ?       ?       0.000000       23.52940 
1 1 1 -10 -9  23 o 491.445 24.453  298.580   28.921  310.600   40.019  285.440   41.843  496.142 33.609  473.442 36.900  22.70026       49.91116 
1 1 1 -10 -9  24 o 338.119 19.379  140.665   15.753  137.785   28.217  141.969   18.988  327.036 36.352  338.237 23.397  -11.20142      43.23082 
1 1 1 -10 -9  25 o 188.711 30.802  46.057    13.550  0.0000    0.0000  46.057    13.550  ?       ?       188.711 30.802  0.000000       30.80208 
1 1 1 -10 -9  26 o 382.599 19.390  181.242   17.852  167.896   23.673  198.837   27.182  363.863 27.144  395.026 28.698  -31.16269      39.50122 
1 1 1 -10 -9  27 o 50.546  22.535  -1.8748   5.5744  -4.9242   8.1418  0.8161    7.6481  57.070  26.152  65.323  27.768  -8.253086      38.14438 
1 1 1 -10 -9  28 o 135.560 23.516  23.777    7.4172  23.777    7.4172  0.0000    0.0000  135.560 23.516  ?       ?       0.000000       23.51563 
1 1 1 -10 -9  29 o 136.191 21.491  23.884    6.8320  21.201    9.5481  26.700    9.7800  124.250 31.724  140.563 29.749  -16.31274      43.49036 
1 1 1 -10 -9  30 o 170.813 22.180  37.723    8.9309  46.110    11.818  26.556    13.637  186.280 27.070  134.282 39.461  51.99808       47.85361 
1 1 1 -10 -9  31 o 131.684 31.382  24.464    9.8346  0.0000    0.0000  24.464    9.8346  ?       ?       131.684 31.382  0.000000       31.38179 
1 1 1 -10 -9  32 o 136.630 24.293  25.074    7.7197  20.654    9.9997  31.594    12.145  118.934 33.439  146.589 34.834  -27.65481      48.28608 
1 1 1 -10 -9  33 o 351.698 18.395  158.251   15.565  154.393   22.721  161.663   21.365  334.714 28.384  346.327 25.737  -11.61353      38.31515 
1 1 1 -10 -8  1  o 680.102 40.394  573.276   66.025  573.276   66.025  0.0000    0.0000  680.102 40.394  ?       ?       0.000000       40.39400 
1 1 1 -10 -8  2  o 182.807 14.541  40.721    6.3647  39.060    9.4477  42.101    8.6123  177.828 22.510  185.216 19.555  -7.387177      29.81749 
1 1 1 -10 -8  3  o 230.810 14.089  64.740    7.8134  57.471    12.018  70.063    10.283  216.062 23.412  239.674 17.901  -23.61235      29.47200 
1 1 1 -10 -8  4  o 399.258 30.277  196.203   28.967  0.0000    0.0000  196.203   28.967  ?       ?       399.258 30.277  0.000000       30.27739 
1 1 1 -10 -8  5  o 51.105  14.759  3.2289    1.9224  1.7308    2.1917  8.2249    4.0025  42.997  15.918  80.743  20.499  -37.74563      25.95409 
1 1 1 -10 -8  6  o 490.716 20.445  292.972   24.169  235.056   35.711  341.922   32.830  436.257 34.178  529.012 25.783  -92.75516      42.81297 
1 1 1 -10 -8  7  o 414.750 21.611  209.574   21.565  222.326   29.488  194.913   31.619  425.713 28.861  397.406 33.260  28.30634       44.03662 
1 1 1 -10 -8  8  o 624.213 37.604  480.902   56.406  480.902   56.406  0.0000    0.0000  624.213 37.604  ?       ?       0.000000       37.60380 
1 1 1 -10 -8  9  o 314.265 15.193  119.843   11.493  117.321   15.073  123.345   17.762  310.302 20.231  317.729 23.318  -7.426483      30.87078 
1 1 1 -10 -8  10 o 184.648 10.577  41.347    4.6953  37.274    6.4438  45.956    6.8555  174.799 15.428  194.314 14.723  -19.51422      21.32559 
1 1 1 -10 -8  11 o 238.804 16.918  69.407    9.6905  0.0000    0.0000  69.407    9.6905  ?       ?       238.804 16.918  0.000000       16.91780 
1 1 1 -10 -8  12 f 707.043 27.381  609.417   46.650  535.105   65.869  684.201   66.077  658.175 41.667  746.351 36.785  -88.17535      55.58117 
1 1 1 -10 -8  13 f 1154.61 43.179  1645.84   120.149 1482.22   170.232 1808.26   169.601 1080.03 65.596  1199.10 58.765  -119.0669      88.06923 
1 1 1 -10 -8  14 o 832.967 34.256  850.936   68.742  831.776   85.803  885.274   114.867 819.575 43.520  838.096 57.112  -18.52100      71.80370 
1 1 1 -10 -8  15 o 564.281 34.924  392.018   47.345  392.018   47.345  0.0000    0.0000  564.281 34.924  ?       ?       0.000000       34.92434 
1 1 1 -10 -8  16 o 82.452  18.094  8.5663    3.5026  15.017    4.7060  0.5548    5.2446  109.799 18.404  55.425  23.247  54.37399       29.64988 
1 1 1 -10 -8  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -8  18 o 469.967 31.279  272.254   35.288  0.0000    0.0000  272.254   35.288  ?       ?       469.967 31.279  0.000000       31.27909 
1 1 1 -10 -8  19 o 407.563 16.923  201.945   16.616  171.204   24.290  228.981   22.779  373.048 27.156  433.036 21.859  -59.98868      34.86061 
1 1 1 -10 -8  20 o 259.719 16.119  82.186    10.057  71.090    12.461  102.921   17.034  240.525 21.691  289.120 24.638  -48.59477      32.82594 
1 1 1 -10 -8  21 o 552.127 47.300  390.660   62.442  390.660   62.442  0.0000    0.0000  552.127 47.300  ?       ?       0.000000       47.29996 
1 1 1 -10 -8  22 o 114.779 14.291  16.242    3.8746  14.299    4.8903  19.518    6.3504  106.577 19.733  124.513 21.926  -17.93642      29.49777 
1 1 1 -10 -8  23 o 240.736 15.164  70.806    8.7687  68.101    11.027  75.457    14.460  235.125 19.605  246.202 24.660  -11.07722      31.50317 
1 1 1 -10 -8  24 o 145.428 24.613  26.849    8.3338  0.0000    0.0000  26.849    8.3338  ?       ?       145.428 24.613  0.000000       24.61341 
1 1 1 -10 -8  25 o 153.318 17.537  29.174    6.3748  30.606    7.9911  26.669    10.571  155.959 21.820  142.527 31.556  13.43187       38.36538 
1 1 1 -10 -8  26 o 405.444 17.998  202.763   17.573  207.081   26.708  199.466   23.336  404.045 27.544  398.612 24.366  5.432739       36.77484 
1 1 1 -10 -8  27 o 52.852  24.397  -5.1795   7.2681  -5.1795   7.2681  0.0000    0.0000  52.852  24.397  ?       ?       0.000000       24.39695 
1 1 1 -10 -8  28 o 118.039 24.927  18.279    6.8803  20.632    7.0079  -44.5896  36.222  125.929 23.925  97.233  47.422  28.69624       53.11563 
1 1 1 -10 -8  29 o 92.079  27.538  11.214    6.5944  4.7892    8.5730  20.525    10.320  76.446  30.610  121.615 33.890  -45.16934      45.66714 
1 1 1 -10 -8  30 o 97.434  32.347  12.723    8.8815  0.0000    0.0000  12.723    8.8815  ?       ?       97.434  32.347  0.000000       32.34732 
1 1 1 -10 -8  31 o 99.565  24.018  13.355    5.7061  13.088    6.7844  13.999    10.548  97.651  27.574  100.986 35.221  -3.334862      44.73110 
1 1 1 -10 -8  32 o 134.359 22.304  23.911    6.9813  23.168    9.8990  24.647    9.8474  126.566 32.295  131.122 31.502  -4.554955      45.11468 
1 1 1 -10 -8  33 o 290.435 24.476  112.715   17.003  112.715   17.003  0.0000    0.0000  290.435 24.476  ?       ?       0.000000       24.47631 
1 1 1 -10 -7  1  o 54.720  10.308  3.7396    1.3118  -0.3415   2.6811  5.0240    1.5041  37.470  16.193  63.677  10.122  -26.20766      19.09600 
1 1 1 -10 -7  2  o 533.514 19.815  346.430   25.478  360.817   39.875  336.505   33.120  541.452 30.629  524.182 26.255  17.26971       40.34192 
1 1 1 -10 -7  3  f 345.122 20.995  145.434   17.410  0.0000    0.0000  145.434   17.410  ?       ?       345.122 20.995  0.000000       20.99509 
1 1 1 -10 -7  4  f 548.859 25.255  368.525   33.375  255.594   61.475  415.721   39.742  443.528 58.864  582.025 28.369  -138.4968      65.34307 
1 1 1 -10 -7  5  o 599.726 22.982  438.792   33.213  461.759   40.759  393.404   57.298  613.835 27.574  560.581 42.657  53.25409       50.79339 
1 1 1 -10 -7  6  o 636.898 30.148  498.185   46.225  541.625   75.511  472.150   58.459  655.708 48.033  616.221 39.503  39.48682       62.19057 
1 1 1 -10 -7  7  o 320.176 29.639  126.499   22.651  126.499   22.651  0.0000    0.0000  320.176 29.639  ?       ?       0.000000       29.63927 
1 1 1 -10 -7  8  o 429.676 15.779  223.982   16.341  211.752   23.907  234.704   22.386  416.405 23.881  438.985 21.185  -22.57974      31.92347 
1 1 1 -10 -7  9  o 439.690 19.825  235.094   20.990  193.042   27.663  292.162   32.226  396.578 29.095  488.712 27.423  -92.13385      39.98178 
1 1 1 -10 -7  10 o 281.371 20.574  96.584    13.879  0.0000    0.0000  96.584    13.879  ?       ?       281.371 20.574  0.000000       20.57419 
1 1 1 -10 -7  11 o 913.616 32.917  1021.72   72.487  1038.00   113.024 1010.35   94.475  911.799 51.554  903.901 43.420  7.898193       67.40263 
1 1 1 -10 -7  12 o 181.544 15.462  40.178    6.7122  36.982    10.135  42.676    8.9585  172.670 25.042  186.518 20.218  -13.84750      32.18465 
1 1 1 -10 -7  13 o 351.360 15.300  149.697   12.947  140.950   23.420  153.546   15.537  338.929 28.897  355.535 18.162  -16.60602      34.13044 
1 1 1 -10 -7  14 o 356.267 30.643  156.017   26.101  156.017   26.101  0.0000    0.0000  356.267 30.643  ?       ?       0.000000       30.64324 
1 1 1 -10 -7  15 o 110.741 12.134  15.009    3.1910  22.036    4.1501  4.8443    4.9910  134.347 12.956  68.035  24.185  66.31258       27.43673 
1 1 1 -10 -7  16 o 242.288 12.133  71.188    7.0743  67.325    10.320  74.611    9.7164  234.897 18.343  247.611 16.345  -12.71432      24.56916 
1 1 1 -10 -7  17 o 604.236 39.465  453.221   57.255  0.0000    0.0000  453.221   57.255  ?       ?       604.236 39.465  0.000000       39.46452 
1 1 1 -10 -7  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -7  19 o 163.057 16.667  32.592    6.4690  26.181    9.1306  39.053    9.1665  143.989 27.264  177.783 21.813  -33.79330      34.91612 
1 1 1 -10 -7  20 o 57.040  22.612  2.1378    4.6323  2.1378    4.6323  0.0000    0.0000  57.040  22.612  ?       ?       0.000000       22.61193 
1 1 1 -10 -7  21 o 385.342 17.989  181.041   16.689  174.190   23.031  188.616   24.216  376.072 25.518  391.322 25.776  -15.25040      36.27078 
1 1 1 -10 -7  22 o 236.403 12.708  67.975    7.2262  63.394    10.306  72.405    10.135  227.202 18.962  243.231 17.374  -16.02895      25.71729 
1 1 1 -10 -7  23 o 366.551 29.758  168.292   26.108  0.0000    0.0000  168.292   26.108  ?       ?       366.551 29.758  0.000000       29.75784 
1 1 1 -10 -7  24 o 284.585 17.346  99.361    11.861  110.117   22.258  95.095    14.018  294.293 31.834  277.317 21.095  16.97586       38.18913 
1 1 1 -10 -7  25 o 137.308 18.036  23.509    5.8344  19.341    7.5465  29.704    9.1991  122.251 26.346  152.371 25.935  -30.12026      36.96985 
1 1 1 -10 -7  26 o 95.175  25.310  11.767    5.9159  12.954    8.2625  10.519    8.4743  100.279 30.997  92.978  31.603  7.300911       44.26760 
1 1 1 -10 -7  27 o 68.980  27.881  3.1366    7.1848  4.9759    7.3525  -35.8012  33.829  74.304  28.771  98.816  47.627  -24.51159      55.64254 
1 1 1 -10 -7  28 o 200.833 14.882  49.851    7.1642  46.299    9.6454  54.224    10.700  191.200 21.254  206.860 21.750  -15.65991      30.41084 
1 1 1 -10 -7  29 o 119.100 23.588  18.606    6.5424  23.619    8.5768  11.630    10.118  132.872 27.639  96.460  34.419  36.41137       44.14276 
1 1 1 -10 -7  30 o 298.721 31.745  121.317   22.544  40.131    101.148 125.561   23.125  157.095 77.163  303.637 32.029  -146.5419      83.54658 
1 1 1 -10 -7  31 o 317.002 15.677  125.598   11.961  118.331   17.792  131.590   16.156  300.144 24.774  320.199 21.015  -20.05588      32.48671 
1 1 1 -10 -7  32 o 68.247  25.485  5.2133    5.6407  3.7253    6.8063  8.4767    10.080  67.137  27.137  85.868  33.563  -18.73141      43.16095 
1 1 1 -10 -7  33 o 107.243 24.095  15.738    6.0858  15.532    6.3802  17.811    20.268  105.967 25.292  111.109 46.079  -5.142006      52.56409 
1 1 1 -10 -6  1  o 173.619 9.7990  36.572    4.0906  36.629    8.5867  36.555    4.6525  172.184 21.097  173.448 11.170  -1.263321      23.87128 
1 1 1 -10 -6  2  o 569.813 27.387  398.794   37.565  409.682   75.103  395.161   43.381  562.615 56.037  565.476 31.906  -2.860962      64.48335 
1 1 1 -10 -6  3  o 218.422 17.313  58.300    9.0551  0.0000    0.0000  58.300    9.0551  ?       ?       218.422 17.313  0.000000       17.31328 
1 1 1 -10 -6  4  o 388.204 15.345  183.068   14.353  181.632   19.595  184.729   21.082  385.593 21.130  388.552 22.572  -2.959778      30.91863 
1 1 1 -10 -6  5  o 377.838 21.745  174.505   19.752  173.796   23.808  176.068   35.377  375.964 26.398  374.185 39.769  1.778564       47.73284 
1 1 1 -10 -6  6  o 597.173 34.189  441.276   49.085  441.276   49.085  0.0000    0.0000  597.173 34.189  ?       ?       0.000000       34.18938 
1 1 1 -10 -6  7  o 576.998 21.079  405.542   29.313  413.948   46.511  400.003   37.756  579.044 33.413  571.247 27.457  7.796875       43.24702 
1 1 1 -10 -6  8  o 264.509 18.335  85.316    11.636  72.148    17.083  96.711    15.892  240.954 30.016  280.813 23.662  -39.85924      38.22052 
1 1 1 -10 -6  9  o 406.738 21.110  201.540   20.659  0.0000    0.0000  201.540   20.659  ?       ?       406.738 21.110  0.000000       21.11020 
1 1 1 -10 -6  10 o 465.475 19.866  263.387   22.273  253.671   31.688  272.874   31.313  454.985 28.999  472.285 27.582  -17.30042      40.02176 
1 1 1 -10 -6  11 o 501.616 19.874  305.668   24.020  282.609   39.092  319.656   30.446  479.337 34.001  512.112 24.698  -32.77551      42.02467 
1 1 1 -10 -6  12 o 470.186 24.458  269.393   27.668  267.019   40.637  271.444   37.776  465.452 36.453  470.059 33.508  -4.606750      49.51394 
1 1 1 -10 -6  13 o 420.722 27.042  216.274   27.322  216.274   27.322  0.0000    0.0000  420.722 27.042  ?       ?       0.000000       27.04177 
1 1 1 -10 -6  14 o 801.505 34.401  787.489   66.412  940.923   95.815  645.617   92.135  871.274 45.711  717.689 53.561  153.5846       70.41513 
1 1 1 -10 -6  15 o 170.009 12.211  35.134    4.9784  31.486    8.8116  36.845    6.0337  159.255 23.634  173.878 14.505  -14.62318      27.73055 
1 1 1 -10 -6  16 o 908.972 66.703  1064.00   145.359 0.0000    0.0000  1064.00   145.359 ?       ?       908.972 66.703  0.000000       66.70294 
1 1 1 -10 -6  17 o 643.542 27.857  506.825   43.177  450.722   64.718  551.829   57.963  600.218 44.989  668.537 36.046  -68.31879      57.64809 
1 1 1 -10 -6  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -6  19 f 527.954 29.068  342.726   36.907  342.726   36.907  0.0000    0.0000  527.954 29.068  ?       ?       0.000000       29.06797 
1 1 1 -10 -6  20 o 396.698 21.469  192.341   20.485  188.831   25.384  198.893   34.686  391.645 27.012  398.895 36.419  -7.249603      45.34343 
1 1 1 -10 -6  21 o 428.200 22.311  224.601   22.985  197.151   39.184  239.001   28.380  393.888 41.845  440.345 26.823  -46.45596      49.70362 
1 1 1 -10 -6  22 o 166.161 13.711  33.737    5.4514  26.088    9.7392  37.227    6.5785  142.762 29.242  174.270 15.808  -31.50832      33.24098 
1 1 1 -10 -6  23 o 352.028 29.509  155.232   24.849  57.453    71.577  168.632   26.497  214.425 87.508  366.691 30.198  -152.2659      92.57210 
1 1 1 -10 -6  24 o 67.420  19.177  5.7144    3.2694  8.6147    4.7515  3.1066    4.5055  82.352  23.013  59.470  22.650  22.88200       32.28985 
1 1 1 -10 -6  25 f 270.739 19.291  90.610    12.527  87.594    19.711  92.652    16.224  260.961 31.953  271.654 25.019  -10.69287      40.58224 
1 1 1 -10 -6  26 o 119.134 29.477  18.738    8.4313  18.738    8.4313  0.0000    0.0000  119.134 29.477  ?       ?       0.000000       29.47691 
1 1 1 -10 -6  27 o 144.372 15.901  25.914    5.4506  23.748    7.0948  29.033    8.5145  136.223 22.347  150.223 24.307  -14.00015      33.01859 
1 1 1 -10 -6  28 o 403.159 22.815  205.494   22.116  195.768   37.585  210.644   27.352  373.698 42.409  403.391 28.265  -29.69250      50.96479 
1 1 1 -10 -6  29 o 296.582 22.098  111.932   15.709  0.0000    0.0000  111.932   15.709  ?       ?       296.582 22.098  0.000000       22.09764 
1 1 1 -10 -6  30 o 45.918  20.487  -1.4419   4.6161  0.6788    5.4898  -6.5600   8.5285  55.272  23.512  55.392  25.861  -0.1206779     34.95117 
1 1 1 -10 -6  31 o 90.409  25.312  11.071    5.7424  7.7708    7.6413  15.352    8.7041  80.681  29.749  104.448 31.727  -23.76685      43.49261 
1 1 1 -10 -6  32 o 63.267  26.360  2.3670    6.6763  2.3670    6.6763  0.0000    0.0000  63.267  26.360  ?       ?       0.000000       26.35973 
1 1 1 -10 -6  33 o 103.546 21.092  14.322    5.0933  15.572    6.1191  11.501    9.1898  106.588 24.319  91.652  32.792  14.93572       40.82534 
1 1 1 -10 -5  1  o 309.975 12.157  116.541   9.0798  124.501   14.954  111.894   11.427  319.235 19.496  303.240 15.662  15.99527       25.00810 
1 1 1 -10 -5  2  o 459.864 25.326  259.691   28.009  0.0000    0.0000  259.691   28.009  ?       ?       459.864 25.326  0.000000       25.32574 
1 1 1 -10 -5  3  o 236.469 10.829  67.817    6.1660  66.474    10.697  68.486    7.5456  232.939 19.192  237.363 13.220  -4.423691      23.30446 
1 1 1 -10 -5  4  o 294.680 12.877  105.404   9.1390  94.004    12.943  116.737   12.906  277.239 19.462  309.477 17.342  -32.23749      26.06759 
1 1 1 -10 -5  5  o 131.596 12.385  21.156    3.8886  21.156    3.8886  0.0000    0.0000  131.596 12.385  ?       ?       0.000000       12.38534 
1 1 1 -10 -5  6  o 662.797 23.700  537.040   37.863  589.573   59.133  500.538   49.292  689.106 35.665  636.466 32.183  52.63898       48.03936 
1 1 1 -10 -5  7  o 440.417 18.809  236.137   19.953  181.410   26.402  309.022   30.469  383.647 28.714  502.331 25.205  -118.6836      38.20653 
1 1 1 -10 -5  8  o 194.892 12.487  46.160    5.8445  0.0000    0.0000  46.160    5.8445  ?       ?       194.892 12.487  0.000000       12.48720 
1 1 1 -10 -5  9  o 812.460 47.534  827.260   92.829  812.352   166.993 833.927   111.673 768.253 91.854  808.882 57.561  -40.62939      108.3991 
1 1 1 -10 -5  10 o 253.663 10.807  77.938    6.6033  78.198    10.079  77.742    8.7404  253.506 16.559  253.012 14.368  0.4937286      21.92337 
1 1 1 -10 -5  11 o 376.973 14.489  172.242   13.162  158.194   19.603  183.775   17.761  360.160 22.660  388.854 18.976  -28.69391      29.55618 
1 1 1 -10 -5  12 o 356.068 30.341  155.736   25.833  155.736   25.833  0.0000    0.0000  356.068 30.341  ?       ?       0.000000       30.34053 
1 1 1 -10 -5  13 o 856.095 31.176  895.390   64.327  1132.47   92.860  676.654   89.196  959.222 40.188  736.779 50.449  222.4426       64.49947 
1 1 1 -10 -5  14 o 1256.41 58.181  1983.16   176.000 1876.79   227.190 2142.81   278.328 1202.93 78.661  1270.59 91.344  -67.66052      120.5457 
1 1 1 -10 -5  15 o 830.826 66.153  883.315   131.596 0.0000    0.0000  883.315   131.596 ?       ?       830.826 66.153  0.000000       66.15318 
1 1 1 -10 -5  16 o 543.016 21.445  358.756   28.059  380.886   46.379  345.980   35.239  556.063 34.721  531.885 27.537  24.17773       44.31472 
1 1 1 -10 -5  17 o 426.006 25.085  221.928   25.686  221.908   38.472  221.944   34.501  422.467 38.130  423.756 34.009  -1.288788      51.09357 
1 1 1 -10 -5  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -5  19 o 309.043 33.862  119.047   24.851  119.047   24.851  0.0000    0.0000  309.043 33.862  ?       ?       0.000000       33.86178 
1 1 1 -10 -5  20 o 388.834 22.500  185.045   21.031  172.993   32.240  193.972   27.748  371.801 36.383  396.306 29.206  -24.50522      46.65518 
1 1 1 -10 -5  21 o 500.674 19.106  305.750   23.052  305.207   34.847  306.173   30.740  496.837 29.180  498.983 25.603  -2.145905      38.82003 
1 1 1 -10 -5  22 o 181.869 21.240  40.993    9.1507  0.0000    0.0000  40.993    9.1507  ?       ?       181.869 21.240  0.000000       21.24034 
1 1 1 -10 -5  23 o 500.797 22.207  308.774   26.783  311.902   38.890  305.953   36.939  497.828 32.536  493.885 31.138  3.942902       45.03534 
1 1 1 -10 -5  24 o 201.543 13.948  49.678    6.7447  51.090    12.275  49.068    8.0724  201.321 25.852  199.689 16.903  1.632309       30.88746 
1 1 1 -10 -5  25 o 358.447 39.385  169.303   33.522  169.303   33.522  0.0000    0.0000  358.447 39.385  ?       ?       0.000000       39.38533 
1 1 1 -10 -5  26 o 553.877 23.950  384.569   31.950  364.117   46.051  403.551   44.364  526.288 36.470  558.177 33.070  -31.88898      49.23045 
1 1 1 -10 -5  27 o 281.364 13.941  97.171    9.4401  103.693   14.225  92.038    12.619  287.911 20.602  271.730 19.363  16.18030       28.27287 
1 1 1 -10 -5  28 o 95.929  31.530  11.890    8.4451  0.0000    0.0000  11.890    8.4451  ?       ?       95.929  31.530  0.000000       31.52994 
1 1 1 -10 -5  29 o 284.389 16.642  100.745   11.376  98.440    15.662  103.319   16.551  276.805 23.664  283.044 24.461  -6.239410      34.03383 
1 1 1 -10 -5  30 o 240.280 13.944  71.580    8.0538  64.259    11.904  77.759    10.937  223.025 22.412  248.101 18.390  -25.07625      28.99127 
1 1 1 -10 -5  31 o 78.800  28.726  7.4837    7.0930  7.4837    7.0930  0.0000    0.0000  78.800  28.726  ?       ?       0.000000       28.72577 
1 1 1 -10 -5  32 o 95.482  21.175  12.189    4.7532  2.9695    6.1836  25.503    7.4313  63.107  25.733  138.187 23.089  -75.08025      34.57317 
1 1 1 -10 -4  1  o 391.857 28.614  189.915   26.883  0.0000    0.0000  189.915   26.883  ?       ?       391.857 28.614  0.000000       28.61373 
1 1 1 -10 -4  2  o 293.175 11.716  104.259   8.2755  108.462   13.471  101.712   10.488  297.911 18.826  289.103 15.079  8.808136       24.12007 
1 1 1 -10 -4  3  o 388.653 18.225  184.179   17.053  187.913   43.121  183.486   18.567  381.778 47.830  387.547 19.911  -5.768158      51.80934 
1 1 1 -10 -4  4  f 360.723 23.571  159.765   20.415  159.765   20.415  0.0000    0.0000  360.723 23.571  ?       ?       0.000000       23.57114 
1 1 1 -10 -4  5  o 366.847 12.398  163.197   10.965  158.372   15.769  167.714   15.256  360.423 18.181  371.139 17.072  -10.71579      24.94061 
1 1 1 -10 -4  6  o 462.700 19.588  261.012   21.832  229.245   28.840  303.647   33.411  431.368 27.842  496.650 27.978  -65.28177      39.47081 
1 1 1 -10 -4  7  o 186.354 11.921  42.210    5.3350  32.890    9.5435  46.447    6.4343  162.198 25.188  195.312 13.733  -33.11388      28.68882 
1 1 1 -10 -4  8  o 621.434 34.465  477.488   51.505  0.0000    0.0000  477.488   51.505  ?       ?       621.434 34.465  0.000000       34.46470 
1 1 1 -10 -4  9  o 533.101 20.036  345.741   25.741  369.079   40.477  329.893   33.356  548.004 30.718  519.153 26.703  28.85077       40.70137 
1 1 1 -10 -4  10 o 332.985 13.583  134.414   10.897  139.409   15.178  129.101   15.654  338.503 18.645  325.508 20.016  12.99435       27.35453 
1 1 1 -10 -4  11 o 776.601 44.573  748.425   83.219  748.425   83.219  0.0000    0.0000  776.601 44.573  ?       ?       0.000000       44.57313 
1 1 1 -10 -4  12 o 526.549 19.177  336.526   24.338  392.989   40.300  304.112   30.534  567.009 29.542  499.456 25.406  67.55298       38.96399 
1 1 1 -10 -4  13 o 135.946 10.451  22.468    3.4039  18.695    6.6120  23.828    3.9705  122.083 23.283  139.889 11.869  -17.80564      26.13338 
1 1 1 -10 -4  14 o 686.361 39.530  580.597   65.226  0.0000    0.0000  580.597   65.226  ?       ?       686.361 39.530  0.000000       39.53027 
1 1 1 -10 -4  15 o 326.120 15.274  129.035   11.992  123.142   17.212  134.595   16.718  317.599 22.595  332.362 20.942  -14.76358      30.80711 
1 1 1 -10 -4  16 o 98.733  13.283  12.007    3.0859  12.407    4.1234  11.497    4.6525  99.684  17.786  95.482  20.775  4.202187       27.34850 
1 1 1 -10 -4  17 o 413.477 15.309  207.397   15.256  195.751   23.134  216.358   20.294  400.217 24.054  421.603 19.995  -21.38583      31.27930 
1 1 1 -10 -4  18 o 893.827 43.765  997.577   94.154  997.577   94.154  0.0000    0.0000  893.827 43.765  ?       ?       0.000000       43.76495 
1 1 1 -10 -4  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -4  20 o 472.020 19.244  271.513   21.884  291.875   38.855  262.054   26.484  484.925 33.393  462.554 23.796  22.37167       41.00406 
1 1 1 -10 -4  21 o 103.135 20.185  13.410    4.8460  0.0000    0.0000  13.410    4.8460  ?       ?       103.135 20.185  0.000000       20.18516 
1 1 1 -10 -4  22 o 580.419 32.638  421.257   45.550  407.978   66.865  432.756   62.222  558.305 50.141  579.587 44.816  -21.28223      67.24963 
1 1 1 -10 -4  23 o 298.460 19.703  109.547   14.118  113.074   22.206  107.154   18.290  299.205 31.199  293.141 26.117  6.063568       40.68703 
1 1 1 -10 -4  24 o 211.434 18.352  55.172    9.2751  55.172    9.2751  0.0000    0.0000  211.434 18.352  ?       ?       0.000000       18.35197 
1 1 1 -10 -4  25 o 221.332 13.820  59.979    7.3476  56.304    10.017  64.258    10.811  212.860 19.716  227.455 19.886  -14.59529      28.00359 
1 1 1 -10 -4  26 o 189.905 15.996  44.562    7.2658  48.652    12.250  42.342    9.0244  194.671 26.774  183.653 20.715  11.01790       33.85179 
1 1 1 -10 -4  27 o 101.340 28.062  13.561    7.1002  0.0000    0.0000  13.561    7.1002  ?       ?       101.340 28.062  0.000000       28.06152 
1 1 1 -10 -4  28 o 110.580 16.861  15.455    4.3591  15.187    6.5482  15.668    5.8415  107.026 25.673  109.548 22.829  -2.521179      34.35481 
1 1 1 -10 -4  29 o 137.981 15.265  23.819    5.0001  24.189    6.9923  23.431    7.1530  136.630 21.940  134.020 22.931  2.609299       31.73676 
1 1 1 -10 -4  30 o 140.570 29.775  27.263    9.7901  27.263    9.7901  0.0000    0.0000  140.570 29.775  ?       ?       0.000000       29.77544 
1 1 1 -10 -4  31 o 53.550  20.201  2.8529    3.5633  6.0542    4.4595  -2.8003   5.9261  69.183  22.920  49.533  22.550  19.64955       32.15333 
1 1 1 -10 -4  32 f 79.589  22.226  8.5161    4.4337  6.9569    6.0310  10.350    6.5402  74.690  26.582  86.941  27.680  -12.25172      38.37701 
1 1 1 -10 -3  1  o 366.061 15.536  162.996   13.699  155.080   16.553  180.204   24.405  356.298 19.316  382.200 26.615  -25.90112      32.88544 
1 1 1 -10 -3  2  o 472.022 17.744  271.398   20.184  265.828   26.664  278.873   30.890  465.472 23.806  475.695 27.008  -10.22372      36.00243 
1 1 1 -10 -3  3  o 408.829 25.180  205.610   24.733  205.610   24.733  0.0000    0.0000  408.829 25.180  ?       ?       0.000000       25.18034 
1 1 1 -10 -3  4  o 527.963 22.104  341.009   28.112  343.985   36.604  336.729   43.894  527.823 28.835  519.378 35.214  8.444763       45.51329 
1 1 1 -10 -3  5  o 190.307 9.4934  43.918    4.3479  45.728    7.4345  42.977    5.3602  193.398 16.068  188.008 11.870  5.390213       19.97663 
1 1 1 -10 -3  6  f 402.131 15.526  196.523   15.045  154.995   21.303  237.852   21.252  355.055 25.012  441.519 19.989  -86.46375      32.01826 
1 1 1 -10 -3  7  o 629.798 35.443  492.494   53.673  0.0000    0.0000  492.494   53.673  ?       ?       629.798 35.443  0.000000       35.44316 
1 1 1 -10 -3  8  o 391.057 17.943  186.070   16.895  189.208   28.096  184.292   21.144  391.623 29.944  388.271 22.655  3.351837       37.54855 
1 1 1 -10 -3  9  o 972.660 38.131  1170.39   89.366  1165.87   126.655 1174.88   126.113 958.387 54.970  962.499 54.495  -4.112244      77.40429 
1 1 1 -10 -3  10 o 274.450 24.817  92.438    16.266  92.438    16.266  0.0000    0.0000  274.450 24.817  ?       ?       0.000000       24.81719 
1 1 1 -10 -3  11 o 368.187 12.375  164.135   10.985  180.103   15.589  148.386   15.481  385.227 16.802  349.393 18.418  35.83392       24.93036 
1 1 1 -10 -3  12 o 473.457 17.611  271.908   20.095  261.074   28.533  282.570   28.305  462.648 25.646  481.599 24.424  -18.95044      35.41562 
1 1 1 -10 -3  13 o 308.261 18.682  115.562   13.838  0.0000    0.0000  115.562   13.838  ?       ?       308.261 18.682  0.000000       18.68244 
1 1 1 -10 -3  14 o 362.207 18.094  159.349   15.772  172.173   31.215  154.953   18.277  373.496 35.027  356.733 21.318  16.76270       41.00418 
1 1 1 -10 -3  15 o 416.997 15.699  210.846   15.777  209.141   23.481  212.250   21.301  414.141 23.582  417.619 21.197  -3.478088      31.70819 
1 1 1 -10 -3  16 o 185.603 11.353  41.813    5.0629  39.248    6.9825  44.657    7.3519  179.250 16.314  191.329 16.064  -12.07884      22.89550 
1 1 1 -10 -3  17 o 393.982 24.332  189.787   23.031  189.787   23.031  0.0000    0.0000  393.982 24.332  ?       ?       0.000000       24.33166 
1 1 1 -10 -3  18 o 297.941 14.888  107.824   10.675  104.675   15.409  110.730   14.802  292.470 21.984  301.117 20.484  -8.647644      30.04782 
1 1 1 -10 -3  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -3  20 o 435.162 23.262  231.930   24.350  0.0000    0.0000  231.930   24.350  ?       ?       435.162 23.262  0.000000       23.26186 
1 1 1 -10 -3  21 o 88.957  17.640  9.9632    3.6545  8.1805    5.2762  11.607    5.0667  81.404  24.697  95.553  22.362  -14.14903      33.31622 
1 1 1 -10 -3  22 o 353.406 17.072  152.528   14.523  138.332   21.351  164.752   19.812  333.698 26.726  365.785 22.545  -32.08746      34.96452 
1 1 1 -10 -3  23 o 435.431 41.025  245.520   42.619  245.520   42.619  0.0000    0.0000  435.431 41.025  ?       ?       0.000000       41.02524 
1 1 1 -10 -3  24 o 393.788 19.643  191.017   18.615  168.353   31.639  203.017   23.021  360.632 36.857  404.175 23.697  -43.54324      43.81788 
1 1 1 -10 -3  25 o 253.798 15.084  79.037    9.2008  83.118    17.068  77.365    10.924  255.330 28.155  250.165 18.212  5.165253       33.53169 
1 1 1 -10 -3  26 o 287.805 26.264  105.394   18.048  0.0000    0.0000  105.394   18.048  ?       ?       287.805 26.264  0.000000       26.26369 
1 1 1 -10 -3  27 o 215.317 14.442  57.131    7.4638  56.986    11.031  57.254    10.136  212.307 21.833  213.626 19.882  -1.319672      29.52897 
1 1 1 -10 -3  28 f 216.668 14.994  58.119    7.7950  61.419    14.019  56.642    9.3785  216.727 27.404  212.528 18.461  4.199371       33.04222 
1 1 1 -10 -3  29 o 139.021 28.927  26.246    9.3924  26.246    9.3924  0.0000    0.0000  139.021 28.927  ?       ?       0.000000       28.92742 
1 1 1 -10 -3  30 o 186.005 17.759  43.799    7.8780  54.776    12.645  36.835    10.072  202.849 26.449  166.168 25.954  36.68181       37.05606 
1 1 1 -10 -3  31 o 175.288 14.503  38.479    6.0828  38.275    8.8985  38.658    8.3340  170.903 22.082  172.757 20.373  -1.853943      30.04504 
1 1 1 -10 -3  32 o 122.517 26.458  20.757    7.5965  0.0000    0.0000  20.757    7.5965  ?       ?       122.517 26.458  0.000000       26.45770 
1 1 1 -10 -2  1  o 778.559 33.879  753.827   63.528  690.321   101.568 794.638   81.421  724.239 58.589  792.619 42.707  -68.37994      72.50194 
1 1 1 -10 -2  2  o 503.718 18.258  309.207   22.166  304.065   34.261  312.909   29.071  496.065 28.730  505.032 23.911  -8.966888      37.37840 
1 1 1 -10 -2  3  o 275.508 16.945  92.612    11.216  92.612    11.216  0.0000    0.0000  275.508 16.945  ?       ?       0.000000       16.94493 
1 1 1 -10 -2  4  o 127.098 8.8871  19.632    2.7098  21.219    4.7557  18.868    3.2974  131.344 15.283  124.349 11.100  6.995193       18.88870 
1 1 1 -10 -2  5  o 211.069 11.586  54.108    5.8811  31.967    8.4792  74.633    8.1639  160.269 22.536  247.730 13.704  -87.46085      26.37520 
1 1 1 -10 -2  6  o 686.946 35.717  587.095   59.032  0.0000    0.0000  587.095   59.032  ?       ?       686.946 35.717  0.000000       35.71713 
1 1 1 -10 -2  7  f 552.747 20.789  372.564   27.693  376.060   36.634  367.902   42.302  553.256 27.514  545.424 32.270  7.831726       42.40679 
1 1 1 -10 -2  8  o 616.277 23.146  463.536   34.376  445.948   45.455  487.036   52.542  601.690 31.400  627.443 34.822  -25.75385      46.88889 
1 1 1 -10 -2  9  o 680.285 35.608  571.288   58.278  571.288   58.278  0.0000    0.0000  680.285 35.608  ?       ?       0.000000       35.60800 
1 1 1 -10 -2  10 o 611.200 24.155  455.238   35.572  429.548   43.591  506.450   61.545  591.976 30.604  639.555 40.061  -47.57880      50.41357 
1 1 1 -10 -2  11 o 383.640 16.018  178.524   14.803  198.607   19.571  151.669   22.631  404.138 20.122  351.936 26.838  52.20190       33.54307 
1 1 1 -10 -2  12 o 465.474 19.653  263.125   22.036  281.531   34.519  250.464   28.628  479.644 29.959  453.031 26.287  26.61264       39.85686 
1 1 1 -10 -2  13 o 601.357 29.274  441.595   42.373  0.0000    0.0000  441.595   42.373  ?       ?       601.357 29.274  0.000000       29.27443 
1 1 1 -10 -2  14 o 684.088 26.956  570.484   44.432  561.646   63.714  578.850   61.994  675.073 39.263  685.953 37.578  -10.88037      54.34800 
1 1 1 -10 -2  15 f 742.899 25.662  672.591   45.956  616.258   65.489  727.244   64.505  706.849 38.521  769.500 34.812  -62.65143      51.92102 
1 1 1 -10 -2  16 o 729.956 35.548  656.295   62.458  656.295   62.458  0.0000    0.0000  729.956 35.548  ?       ?       0.000000       35.54848 
1 1 1 -10 -2  17 o 305.064 12.324  112.790   9.0578  119.339   14.410  108.513   11.646  312.943 19.165  298.773 16.207  14.17053       25.09887 
1 1 1 -10 -2  18 o 694.550 25.918  589.883   43.383  639.969   58.281  527.647   64.968  720.367 33.604  650.251 41.603  70.11591       53.47912 
1 1 1 -10 -2  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -2  20 o 209.209 18.912  53.687    9.4492  47.873    16.340  56.608    11.582  193.358 36.337  214.134 22.752  -20.77519      42.87251 
1 1 1 -10 -2  21 f 231.500 12.824  65.183    7.1393  71.967    11.064  60.342    9.3454  242.227 19.072  221.957 17.584  20.27040       25.94125 
1 1 1 -10 -2  22 o 343.725 19.036  144.796   15.735  153.468   19.018  125.973   28.018  352.882 22.439  313.625 37.763  39.25720       43.92640 
1 1 1 -10 -2  23 o 469.410 22.744  272.172   25.698  285.098   34.146  255.288   39.026  476.605 29.825  446.678 36.508  29.92688       47.14176 
1 1 1 -10 -2  24 o 264.205 12.868  85.148    8.1832  79.889    13.692  88.071    10.207  253.134 22.644  267.999 15.846  -14.86491      27.63760 
1 1 1 -10 -2  25 o 273.798 16.547  92.306    10.887  0.0000    0.0000  92.306    10.887  ?       ?       273.798 16.547  0.000000       16.54725 
1 1 1 -10 -2  26 o 225.546 15.712  62.760    8.5019  55.721    17.075  65.080    9.8034  203.462 36.083  228.982 17.875  -25.52020      40.26813 
1 1 1 -10 -2  27 o 132.901 19.423  22.401    6.0478  18.279    12.476  23.667    6.9146  116.480 38.324  135.866 21.819  -19.38625      44.10013 
1 1 1 -10 -2  28 o 131.505 23.751  22.596    7.2632  30.121    12.796  19.020    8.8219  146.089 36.413  118.000 30.684  28.08898       47.61720 
1 1 1 -10 -2  29 o 92.939  27.024  11.621    6.4250  15.288    10.026  9.0666    8.3692  105.290 34.341  86.278  31.239  19.01208       46.42381 
1 1 1 -10 -2  30 o 392.188 19.367  195.292   18.281  190.129   37.353  196.918   20.963  351.804 45.008  390.695 22.317  -38.89154      50.23748 
1 1 1 -10 -2  31 o 79.793  25.259  8.4868    5.4527  0.0000    0.0000  8.4868    5.4527  ?       ?       79.793  25.259  0.000000       25.25860 
1 1 1 -10 -1  1  o 121.370 10.033  17.947    2.9136  13.598    4.1675  22.105    4.0749  104.424 17.124  134.462 12.703  -30.03826      21.32147 
1 1 1 -10 -1  2  f 127.989 14.255  20.116    4.3300  20.116    4.3300  0.0000    0.0000  127.989 14.255  ?       ?       0.000000       14.25475 
1 1 1 -10 -1  3  o 133.123 9.8429  21.559    3.1410  24.537    5.9630  20.415    3.6953  140.913 17.934  129.273 11.976  11.64011       21.56486 
1 1 1 -10 -1  4  o 193.791 11.031  45.612    5.1398  35.104    7.2857  56.022    7.2519  168.916 18.150  214.464 14.084  -45.54778      22.97370 
1 1 1 -10 -1  5  o 98.921  29.098  12.256    7.4118  0.0000    0.0000  12.256    7.4118  ?       ?       98.921  29.098  0.000000       29.09815 
1 1 1 -10 -1  6  o 444.861 22.378  242.073   23.957  246.843   34.220  237.488   33.551  446.217 31.977  437.639 31.976  8.578033       45.22149 
1 1 1 -10 -1  7  o 561.586 28.585  387.827   38.629  358.908   54.986  416.009   54.280  534.013 43.013  577.105 39.191  -43.09216      58.19025 
1 1 1 -10 -1  8  o 531.079 23.261  344.309   29.751  340.104   38.957  350.193   46.086  525.606 30.836  531.463 36.133  -5.857605      47.50187 
1 1 1 -10 -1  9  f 220.049 14.229  58.873    7.5187  58.873    7.5187  0.0000    0.0000  220.049 14.229  ?       ?       0.000000       14.22909 
1 1 1 -10 -1  10 o 217.668 11.135  57.434    5.8318  91.385    9.4427  36.500    7.4149  274.408 14.303  172.590 18.063  101.8176       23.03981 
1 1 1 -10 -1  11 o 415.197 15.069  208.917   15.080  189.725   21.552  227.329   21.109  394.621 22.718  432.459 20.275  -37.83771      30.44902 
1 1 1 -10 -1  12 o 848.560 59.914  907.015   121.952 0.0000    0.0000  907.015   121.952 ?       ?       848.560 59.914  0.000000       59.91391 
1 1 1 -10 -1  13 o 199.982 11.333  48.498    5.4494  49.940    7.9611  47.227    7.4751  202.443 16.430  196.895 15.859  5.547821       22.83555 
1 1 1 -10 -1  14 o 366.897 19.813  163.714   17.485  172.020   25.655  156.510   23.893  374.642 28.580  357.383 27.913  17.25989       39.94973 
1 1 1 -10 -1  15 o 391.913 33.391  189.414   31.293  189.414   31.293  0.0000    0.0000  391.913 33.391  ?       ?       0.000000       33.39119 
1 1 1 -10 -1  16 o 296.431 14.055  106.615   10.030  110.031   14.653  103.605   13.758  300.329 20.329  291.487 19.665  8.842316       28.28452 
1 1 1 -10 -1  17 o 538.266 21.805  352.974   28.276  334.019   40.531  370.947   39.468  520.700 32.403  549.649 29.855  -28.94843      44.05933 
1 1 1 -10 -1  18 o 1022.68 76.449  1399.38   187.387 0.0000    0.0000  1399.38   187.387 ?       ?       1022.68 76.449  0.000000       76.44923 
1 1 1 -10 -1  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 -1  20 o 497.335 25.695  304.085   30.747  333.833   45.382  278.843   41.804  516.429 36.637  471.600 37.013  44.82895       52.07902 
1 1 1 -10 -1  21 o 134.539 17.694  22.419    5.6081  15.249    9.6330  26.095    6.8974  110.060 33.366  144.800 20.286  -34.73979      39.04891 
1 1 1 -10 -1  22 o 337.484 32.083  143.701   25.826  143.701   25.826  0.0000    0.0000  337.484 32.083  ?       ?       0.000000       32.08313 
1 1 1 -10 -1  23 o 221.512 14.262  59.991    7.5865  52.730    14.885  62.540    8.8178  202.644 31.444  225.759 16.288  -23.11441      35.41211 
1 1 1 -10 -1  24 o 301.424 16.888  111.660   12.240  142.067   25.955  102.963   13.881  332.423 32.766  288.350 20.065  44.07349       38.42122 
1 1 1 -10 -1  25 o 112.805 18.072  16.044    4.7555  3.7827    37.125  16.249    4.7950  131.448 58.408  113.530 18.102  17.91811       61.14860 
1 1 1 -10 -1  26 o 474.661 21.865  282.093   24.989  285.985   33.062  276.907   38.163  471.398 29.194  457.971 34.776  13.42743       45.40581 
1 1 1 -10 -1  27 o 268.516 14.668  88.916    9.4728  121.916   15.656  69.859    11.898  311.267 20.956  235.169 21.182  76.09883       29.79710 
1 1 1 -10 -1  28 o 273.700 35.393  103.169   22.840  103.169   22.840  0.0000    0.0000  273.700 35.393  ?       ?       0.000000       35.39289 
1 1 1 -10 -1  29 o 67.356  23.343  5.4416    4.6295  -0.2442   11.142  6.6282    5.0897  73.416  32.338  72.867  24.493  0.5489044      40.56662 
1 1 1 -10 -1  30 o 109.541 26.282  16.412    6.8614  0.0000    0.0000  16.412    6.8614  ?       ?       109.541 26.282  0.000000       26.28189 
1 1 1 -10 -1  31 o 99.071  21.554  13.117    5.0085  22.122    10.186  10.246    5.7518  122.794 33.457  86.663  25.670  36.13114       42.17021 
1 1 1 -10 0   1  f 719.349 40.620  651.979   70.258  651.979   70.258  0.0000    0.0000  719.349 40.620  ?       ?       0.000000       40.62017 
1 1 1 -10 0   2  o 292.369 11.494  103.678   8.0975  100.290   10.572  108.486   12.595  287.012 15.313  298.150 17.575  -11.13754      23.31041 
1 1 1 -10 0   3  o 249.332 11.125  75.415    6.6796  53.276    12.275  84.730    7.9617  207.076 25.063  264.142 12.521  -57.06682      28.01613 
1 1 1 -10 0   4  o 389.067 29.245  187.410   27.269  0.0000    0.0000  187.410   27.269  ?       ?       389.067 29.245  0.000000       29.24536 
1 1 1 -10 0   5  o 496.488 20.200  300.783   24.162  303.349   34.248  298.239   34.092  495.906 28.728  491.654 28.849  4.251862       40.71338 
1 1 1 -10 0   6  o 695.177 23.505  590.740   39.392  586.697   55.755  594.770   55.663  688.307 33.654  693.189 33.359  -4.881897      47.38586 
1 1 1 -10 0   7  o 137.467 9.8037  22.968    3.2323  22.010    4.3598  24.138    4.8166  134.109 13.656  140.404 14.414  -6.294739      19.85562 
1 1 1 -10 0   8  o 641.415 36.061  508.674   55.617  508.674   55.617  0.0000    0.0000  641.415 36.061  ?       ?       0.000000       36.06136 
1 1 1 -10 0   9  o 255.602 13.899  79.311    8.5445  121.675   14.836  58.285    10.452  316.040 19.540  218.212 20.064  97.82791       28.00687 
1 1 1 -10 0   10 o 297.827 11.141  107.386   7.9967  109.611   11.550  105.338   11.083  300.443 15.981  294.549 15.641  5.893921       22.36155 
1 1 1 -10 0   11 o 324.146 16.627  127.553   12.968  0.0000    0.0000  127.553   12.968  ?       ?       324.146 16.627  0.000000       16.62692 
1 1 1 -10 0   12 o 569.434 28.546  395.774   39.118  390.333   55.876  401.005   54.784  562.080 41.468  570.186 40.052  -8.105469      57.65246 
1 1 1 -10 0   13 o 422.596 18.424  216.790   18.752  191.357   26.710  241.506   26.331  395.448 28.162  445.140 24.597  -49.69165      37.39119 
1 1 1 -10 0   14 o 301.642 27.311  111.709   19.673  111.709   19.673  0.0000    0.0000  301.642 27.311  ?       ?       0.000000       27.31060 
1 1 1 -10 0   15 o 346.626 17.312  145.986   14.441  145.815   19.083  146.214   22.091  345.565 23.005  345.358 26.702  0.2068481      35.24552 
1 1 1 -10 0   16 o 328.842 12.771  131.050   10.119  121.824   14.862  139.025   13.817  316.178 19.566  338.216 16.976  -22.03790      25.90387 
1 1 1 -10 0   17 o 157.104 13.604  30.107    5.1090  0.0000    0.0000  30.107    5.1090  ?       ?       157.104 13.604  0.000000       13.60405 
1 1 1 -10 0   18 o 738.668 33.020  673.236   58.737  627.015   94.221  702.616   75.120  698.534 56.348  749.888 41.657  -51.35376      70.07420 
1 1 1 -10 0   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 0   20 o 301.598 17.593  111.048   12.754  95.877    18.312  125.341   17.774  277.793 27.672  319.203 23.223  -41.40994      36.12529 
1 1 1 -10 0   21 o 137.368 29.849  24.278    9.6156  24.278    9.6156  0.0000    0.0000  137.368 29.849  ?       ?       0.000000       29.84904 
1 1 1 -10 0   22 o 220.395 13.535  59.263    7.1673  63.591    13.273  57.482    8.5157  225.628 24.773  216.501 16.414  9.126999       29.71755 
1 1 1 -10 0   23 o 198.512 13.553  48.191    6.4562  63.767    12.693  42.755    7.4986  225.798 23.634  186.246 16.859  39.55174       29.03108 
1 1 1 -10 0   24 o 71.995  21.590  6.5024    4.0493  0.0000    0.0000  6.5024    4.0493  ?       ?       71.995  21.590  0.000000       21.59044 
1 1 1 -10 0   25 o 203.398 13.682  50.781    6.6794  40.049    13.197  54.477    7.7447  173.765 32.656  210.258 15.363  -36.49304      36.08957 
1 1 1 -10 0   26 o 318.858 16.851  125.780   12.926  123.634   22.128  126.892   15.925  308.113 30.133  318.242 20.842  -10.12912      36.63853 
1 1 1 -10 0   27 o 368.367 37.114  185.797   32.557  185.797   32.557  0.0000    0.0000  368.367 37.114  ?       ?       0.000000       37.11405 
1 1 1 -10 0   28 o 163.197 13.737  33.035    5.3622  41.966    10.787  30.104    6.1797  178.611 25.760  154.700 16.817  23.91116       30.76334 
1 1 1 -10 0   29 o 149.281 13.165  27.686    4.6961  26.360    10.910  27.987    5.2027  136.096 33.446  149.622 14.588  -13.52573      36.48947 
1 1 1 -10 0   30 o 93.096  21.793  11.586    4.8111  0.0000    0.0000  11.586    4.8111  ?       ?       93.096  21.793  0.000000       21.79291 
1 1 1 -10 0   31 o 119.752 19.897  18.766    5.5507  22.590    10.782  17.387    6.4746  123.353 34.736  113.096 24.428  10.25704       42.46599 
1 1 1 -10 1   1  f 84.509  11.665  8.8118    2.3166  7.3602    3.3515  10.140    3.2058  76.261  18.413  90.174  15.270  -13.91287      23.92143 
1 1 1 -10 1   2  o 78.847  13.100  7.7348    2.4062  6.0643    3.3296  9.5609    3.4812  69.520  19.203  87.201  17.147  -17.68133      25.74475 
1 1 1 -10 1   3  o 173.497 13.865  36.731    5.7594  0.0000    0.0000  36.731    5.7594  ?       ?       173.497 13.865  0.000000       13.86537 
1 1 1 -10 1   4  o 145.513 10.069  25.741    3.5156  24.006    4.8974  27.586    5.0497  139.912 14.719  150.176 14.093  -10.26385      20.37766 
1 1 1 -10 1   5  o 340.675 12.370  140.741   10.157  138.150   14.389  143.314   14.339  336.702 17.764  343.023 17.371  -6.320801      24.84595 
1 1 1 -10 1   6  o 280.210 14.269  95.403    9.6209  93.907    15.737  96.297    12.158  276.389 23.816  280.981 18.017  -4.592743      29.86299 
1 1 1 -10 1   7  o 652.611 36.085  527.188   56.633  527.188   56.633  0.0000    0.0000  652.611 36.085  ?       ?       0.000000       36.08530 
1 1 1 -10 1   8  f 149.845 9.6058  27.253    3.4567  30.747    4.6617  22.984    5.1521  158.952 12.242  136.819 15.893  22.13312       20.06125 
1 1 1 -10 1   9  o 152.806 10.840  28.370    3.9729  29.910    5.7463  26.961    5.4990  156.417 15.417  148.406 15.580  8.010742       21.91847 
1 1 1 -10 1   10 o 364.123 18.186  161.053   15.937  0.0000    0.0000  161.053   15.937  ?       ?       364.123 18.186  0.000000       18.18620 
1 1 1 -10 1   11 o 678.897 29.306  562.479   47.919  562.639   61.679  562.237   76.111  676.528 37.915  673.000 47.142  3.528564       60.49715 
1 1 1 -10 1   12 o 401.656 16.684  195.650   16.143  191.244   23.029  199.907   22.636  396.081 24.198  405.136 23.241  -9.054291      33.55141 
1 1 1 -10 1   13 o 191.986 15.036  44.879    6.9136  43.639    8.4917  47.317    11.907  188.820 18.881  195.586 25.848  -6.765259      32.00954 
1 1 1 -10 1   14 o 373.001 16.069  168.806   14.436  170.567   17.768  165.384   24.763  374.466 19.724  367.260 28.143  7.205811       34.36639 
1 1 1 -10 1   15 o 213.054 11.789  55.069    6.0402  56.676    9.6785  54.043    7.7305  215.336 18.806  210.690 15.302  4.645828       24.24465 
1 1 1 -10 1   16 o 665.852 29.233  543.306   46.878  586.416   74.059  514.485   60.554  684.920 45.037  644.113 39.125  40.80713       59.65843 
1 1 1 -10 1   17 o 749.364 41.544  699.967   74.864  0.0000    0.0000  699.967   74.864  ?       ?       749.364 41.544  0.000000       41.54361 
1 1 1 -10 1   18 o 574.439 28.779  405.748   39.785  427.619   57.365  385.479   55.224  584.389 40.919  554.399 41.562  29.98969       58.32453 
1 1 1 -10 1   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 1   20 o 159.689 26.393  32.166    9.8201  32.166    9.8201  0.0000    0.0000  159.689 26.393  ?       ?       0.000000       26.39306 
1 1 1 -10 1   21 o 505.716 18.555  312.793   22.616  308.996   32.894  316.197   31.145  498.815 27.421  505.511 25.603  -6.695984      37.51551 
1 1 1 -10 1   22 o 67.260  20.073  5.6218    3.5066  17.732    7.2553  1.9306    4.0055  117.338 26.267  53.131  21.038  64.20720       33.65361 
1 1 1 -10 1   23 o 267.230 15.416  87.517    9.9037  0.0000    0.0000  87.517    9.9037  ?       ?       267.230 15.416  0.000000       15.41618 
1 1 1 -10 1   24 o 52.159  19.329  2.6483    3.2328  3.3601    7.3685  2.4787    3.5976  70.476  28.324  53.055  20.232  17.42128       34.80759 
1 1 1 -10 1   25 o 191.897 11.643  45.038    5.3688  43.445    10.249  45.640    6.3027  184.834 23.498  192.720 13.634  -7.885559      27.16736 
1 1 1 -10 1   26 o 568.868 38.709  440.825   52.845  440.825   52.845  0.0000    0.0000  568.868 38.709  ?       ?       0.000000       38.70853 
1 1 1 -10 1   27 o 122.717 15.462  18.880    4.4796  20.996    11.822  18.525    4.8405  122.203 36.945  121.073 17.030  1.130623       40.68139 
1 1 1 -10 1   28 o 104.366 20.859  14.241    5.0718  -3.1689   11.692  18.276    5.6289  71.013  32.068  118.763 20.365  -47.75032      37.98780 
1 1 1 -10 1   29 o 92.431  23.721  11.478    5.3193  0.0000    0.0000  11.478    5.3193  ?       ?       92.431  23.721  0.000000       23.72070 
1 1 1 -10 1   30 o 50.112  20.851  1.1423    4.1696  -1.1122   11.176  1.5068    4.4941  71.148  31.802  52.711  21.764  18.43709       38.53602 
1 1 1 -10 2   1  o 362.561 14.457  159.717   12.629  121.316   16.471  214.492   19.672  314.506 21.828  419.197 19.491  -104.6907      29.26387 
1 1 1 -10 2   2  o 249.639 13.928  75.802    8.3608  0.0000    0.0000  75.802    8.3608  ?       ?       249.639 13.928  0.000000       13.92780 
1 1 1 -10 2   3  o 78.810  16.952  7.8341    3.1296  0.0002    6.0339  10.717    3.6604  57.717  24.604  92.484  17.021  -34.76638      29.91771 
1 1 1 -10 2   4  o 546.912 19.939  364.634   26.283  362.819   40.470  365.958   34.565  541.786 31.071  545.938 26.302  -4.151123      40.70834 
1 1 1 -10 2   5  f 608.583 30.325  456.339   44.415  451.820   62.924  460.825   62.702  599.029 43.813  605.348 43.187  -6.318909      61.51997 
1 1 1 -10 2   6  o 751.884 36.221  699.906   65.555  699.906   65.555  0.0000    0.0000  751.884 36.221  ?       ?       0.000000       36.22071 
1 1 1 -10 2   7  o 631.250 25.621  486.699   38.964  551.131   50.018  387.241   62.143  670.014 31.006  555.234 46.795  114.7794       56.13444 
1 1 1 -10 2   8  o 337.072 12.835  137.653   10.426  144.418   13.777  128.589   15.947  344.852 16.597  324.834 20.439  20.01721       26.32893 
1 1 1 -10 2   9  o 364.879 28.003  163.133   24.480  0.0000    0.0000  163.133   24.480  ?       ?       364.879 28.003  0.000000       28.00329 
1 1 1 -10 2   10 o 584.375 23.110  415.224   32.540  411.518   46.117  418.898   45.920  579.563 33.097  584.867 32.651  -5.303894      46.49170 
1 1 1 -10 2   11 o 352.118 15.171  150.302   12.867  145.913   18.220  154.668   18.173  346.129 21.916  356.498 21.211  -10.36923      30.49944 
1 1 1 -10 2   12 o 761.785 29.537  708.174   54.219  720.805   76.800  695.623   76.554  764.458 41.771  750.701 42.412  13.75745       59.52873 
1 1 1 -10 2   13 f 596.406 33.916  436.625   48.633  436.625   48.633  0.0000    0.0000  596.406 33.916  ?       ?       0.000000       33.91608 
1 1 1 -10 2   14 o 280.096 12.777  95.106    8.6175  102.414   12.489  88.464    11.906  290.107 17.919  269.481 18.411  20.62592       25.69141 
1 1 1 -10 2   15 o 540.201 27.297  357.009   35.484  371.539   50.772  343.134   49.613  547.507 38.659  525.806 39.369  21.70123       55.17651 
1 1 1 -10 2   16 o 245.806 16.503  73.582    9.7366  0.0000    0.0000  73.582    9.7366  ?       ?       245.806 16.503  0.000000       16.50284 
1 1 1 -10 2   17 o 655.571 22.403  524.121   35.405  527.231   50.467  521.108   49.681  654.050 32.059  650.366 31.737  3.684326       45.11095 
1 1 1 -10 2   18 o 306.116 18.304  114.309   13.465  113.770   20.167  114.743   18.088  303.326 27.850  305.390 24.745  -2.064331      37.25479 
1 1 1 -10 2   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 2   20 o 232.017 12.347  65.472    6.8915  60.873    9.8874  69.817    9.6105  222.624 18.565  238.878 16.771  -16.25365      25.01851 
1 1 1 -10 2   21 o 120.420 13.545  17.842    3.8698  18.398    6.8758  17.584    4.6816  120.036 24.555  118.939 16.769  1.096840       29.73430 
1 1 1 -10 2   22 o 305.192 17.331  114.310   12.717  0.0000    0.0000  114.310   12.717  ?       ?       305.192 17.331  0.000000       17.33072 
1 1 1 -10 2   23 o 162.527 11.529  32.278    4.4942  37.018    7.8933  30.004    5.4669  172.345 19.302  156.066 14.682  16.27853       24.25118 
1 1 1 -10 2   24 o 301.602 13.398  111.290   9.7313  111.580   16.077  111.123   12.225  298.428 22.479  300.183 16.938  -1.754425      28.14610 
1 1 1 -10 2   25 o 338.533 23.932  144.977   19.434  144.977   19.434  0.0000    0.0000  338.533 23.932  ?       ?       0.000000       23.93249 
1 1 1 -10 2   26 o 236.794 14.083  69.118    8.0144  67.417    13.467  70.051    9.9726  229.005 24.751  237.048 17.550  -8.043030      30.34164 
1 1 1 -10 2   27 o 273.461 15.192  92.758    9.9901  100.643   15.790  87.496    12.900  279.720 23.603  262.699 20.502  17.02124       31.26373 
1 1 1 -10 2   28 o 271.522 20.359  93.929    13.249  0.0000    0.0000  93.929    13.249  ?       ?       271.522 20.359  0.000000       20.35921 
1 1 1 -10 2   29 o 143.266 16.795  26.067    5.6990  17.137    10.259  30.054    6.8540  109.054 34.661  152.966 18.966  -43.91126      39.51012 
1 1 1 -10 2   30 o 111.724 19.926  16.358    5.1775  13.331    10.647  17.295    5.9252  98.388  35.285  113.886 22.349  -15.49809      41.76736 
1 1 1 -10 3   1  o 411.232 16.541  205.750   16.388  209.404   28.464  203.938   20.044  411.632 28.825  408.586 20.384  3.046387       35.30405 
1 1 1 -10 3   2  o 271.828 23.102  90.890    15.017  0.0000    0.0000  90.890    15.017  ?       ?       271.828 23.102  0.000000       23.10206 
1 1 1 -10 3   3  f 607.323 21.846  450.310   31.979  426.508   49.163  467.768   42.103  585.917 34.914  616.638 28.358  -30.72101      44.97923 
1 1 1 -10 3   4  o 583.124 21.126  414.609   29.692  413.551   39.122  416.048   45.601  580.187 28.013  580.120 32.692  0.6683350E-01  43.05174 
1 1 1 -10 3   5  o 531.835 29.975  347.970   38.332  347.970   38.332  0.0000    0.0000  531.835 29.975  ?       ?       0.000000       29.97535 
1 1 1 -10 3   6  o 614.614 20.000  459.336   29.637  565.340   42.100  355.192   41.729  680.361 25.677  537.120 32.329  143.2406       41.28535 
1 1 1 -10 3   7  o 78.602  16.271  7.7612    2.9859  3.2277    4.7264  10.772    3.8518  61.235  23.228  92.716  17.856  -31.48100      29.29779 
1 1 1 -10 3   8  o 97.512  15.672  11.800    3.5644  0.0000    0.0000  11.800    3.5644  ?       ?       97.512  15.672  0.000000       15.67164 
1 1 1 -10 3   9  o 480.021 21.437  280.084   24.781  273.776   39.944  284.031   31.596  471.777 35.326  482.380 27.242  -10.60318      44.61006 
1 1 1 -10 3   10 o 604.235 20.337  443.098   29.625  439.724   41.949  446.454   41.842  600.258 29.033  604.912 28.733  -4.653809      40.84749 
1 1 1 -10 3   11 o 337.837 14.642  138.341   11.914  138.406   16.883  138.276   16.814  337.208 20.840  337.060 20.763  0.1488342      29.41787 
1 1 1 -10 3   12 o 534.388 30.768  349.561   39.527  349.561   39.527  0.0000    0.0000  534.388 30.768  ?       ?       0.000000       30.76768 
1 1 1 -10 3   13 o 331.411 14.852  133.219   11.853  133.417   16.797  133.021   16.727  330.851 21.140  330.366 21.082  0.4848633      29.85578 
1 1 1 -10 3   14 o 656.223 26.020  525.590   41.142  537.978   58.364  513.355   58.003  660.351 36.754  644.761 37.423  15.58923       52.45377 
1 1 1 -10 3   15 o 144.858 13.316  25.612    4.6050  0.0000    0.0000  25.612    4.6050  ?       ?       144.858 13.316  0.000000       13.31643 
1 1 1 -10 3   16 f 528.668 26.786  342.367   34.076  346.179   48.728  338.720   47.672  527.552 38.525  521.981 38.091  5.570740       54.17664 
1 1 1 -10 3   17 o 1190.64 42.770  1774.35   122.742 1752.90   162.255 1803.04   187.670 1166.46 57.797  1171.02 66.658  -4.557983      88.22530 
1 1 1 -10 3   18 o 660.463 47.738  556.666   75.605  556.666   75.605  0.0000    0.0000  660.463 47.738  ?       ?       0.000000       47.73776 
1 1 1 -10 3   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 3   20 o 370.759 16.002  167.693   14.290  167.011   20.730  168.310   19.725  367.799 23.468  369.660 22.204  -1.861481      32.30758 
1 1 1 -10 3   21 o 327.187 22.631  132.529   17.766  0.0000    0.0000  132.529   17.766  ?       ?       327.187 22.631  0.000000       22.63076 
1 1 1 -10 3   22 o 390.919 15.642  187.018   14.732  191.309   20.242  182.186   21.482  393.065 21.412  382.636 23.366  10.42953       31.69309 
1 1 1 -10 3   23 o 363.045 17.840  162.503   15.589  165.967   26.804  160.732   19.163  359.339 31.206  359.000 22.219  0.3390503      38.30801 
1 1 1 -10 3   24 o 387.543 34.746  197.668   32.164  197.668   32.164  0.0000    0.0000  387.543 34.746  ?       ?       0.000000       34.74560 
1 1 1 -10 3   25 f 206.495 16.140  52.870    7.9825  54.382    13.300  52.018    9.9800  204.443 27.654  203.136 20.636  1.307678       34.50484 
1 1 1 -10 3   26 o 188.861 16.138  44.444    7.2879  47.007    12.238  43.036    9.0721  188.880 27.656  183.961 20.791  4.918884       34.59947 
1 1 1 -10 3   27 o 94.949  25.739  12.104    6.0467  0.0000    0.0000  12.104    6.0467  ?       ?       94.949  25.739  0.000000       25.73870 
1 1 1 -10 3   28 o 119.020 20.405  18.436    5.6522  41.302    11.339  10.876    6.5200  174.986 27.766  89.843  27.493  85.14231       39.07492 
1 1 1 -10 3   29 o 74.208  21.568  7.2758    4.0934  10.517    9.4631  6.5298    4.5401  90.417  33.145  71.233  23.099  19.18390       40.40022 
1 1 1 -10 4   1  o 563.311 41.159  398.831   55.589  0.0000    0.0000  398.831   55.589  ?       ?       563.311 41.159  0.000000       41.15946 
1 1 1 -10 4   2  o 503.603 19.843  309.075   24.078  306.396   34.032  311.760   34.072  498.955 28.368  503.391 28.148  -4.436066      39.96339 
1 1 1 -10 4   3  o 353.113 12.617  151.165   10.739  143.017   15.164  159.361   15.209  342.611 18.401  361.872 17.461  -19.26105      25.36662 
1 1 1 -10 4   4  o 479.237 35.631  284.825   40.930  284.825   40.930  0.0000    0.0000  479.237 35.631  ?       ?       0.000000       35.63120 
1 1 1 -10 4   5  o 37.909  15.776  0.3620    2.3872  2.6666    3.6255  -1.4021   3.1719  54.426  20.409  37.845  16.927  16.58091       26.51557 
1 1 1 -10 4   6  o 528.592 17.902  339.142   22.813  367.041   32.358  311.570   32.168  548.639 24.491  504.955 26.479  43.68393       36.06893 
1 1 1 -10 4   7  o 525.495 25.279  336.666   31.977  0.0000    0.0000  336.666   31.977  ?       ?       525.495 25.279  0.000000       25.27930 
1 1 1 -10 4   8  o 780.655 32.371  745.271   60.877  760.476   95.869  734.997   78.803  781.154 51.115  771.670 42.463  9.483582       66.45216 
1 1 1 -10 4   9  o 436.093 15.115  230.379   15.890  235.676   22.548  225.152   22.396  440.331 21.273  430.314 21.627  10.01706       30.33608 
1 1 1 -10 4   10 o 519.360 21.052  327.614   26.341  304.383   37.305  350.714   37.200  498.732 31.138  535.971 28.855  -37.23959      42.45242 
1 1 1 -10 4   11 o 247.194 17.429  74.372    10.335  74.372    10.335  0.0000    0.0000  247.194 17.429  ?       ?       0.000000       17.42921 
1 1 1 -10 4   12 o 566.205 28.341  391.726   38.618  387.579   54.793  395.819   54.436  559.576 40.840  565.766 40.114  -6.190491      57.24556 
1 1 1 -10 4   13 o 612.799 20.825  456.487   30.764  460.041   43.574  452.956   43.440  613.031 29.529  608.241 29.672  4.790588       41.86147 
1 1 1 -10 4   14 o 528.261 37.980  345.719   48.114  0.0000    0.0000  345.719   48.114  ?       ?       528.261 37.980  0.000000       37.98002 
1 1 1 -10 4   15 o 904.954 32.995  1007.40   71.965  1009.27   95.042  1004.89   110.175 899.359 43.905  892.077 51.374  7.282715       67.57897 
1 1 1 -10 4   16 o 373.351 16.577  169.441   14.905  162.117   21.259  176.520   20.902  363.703 24.352  379.905 22.895  -16.20215      33.42469 
1 1 1 -10 4   17 o 333.024 20.799  135.625   16.639  135.625   16.639  0.0000    0.0000  333.024 20.799  ?       ?       0.000000       20.79917 
1 1 1 -10 4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 4   19 o 420.959 24.848  218.801   25.141  230.617   45.869  213.728   30.058  421.321 45.833  413.797 30.298  7.524506       54.94160 
1 1 1 -10 4   20 o 525.417 32.350  347.547   40.837  0.0000    0.0000  347.547   40.837  ?       ?       525.417 32.350  0.000000       32.35042 
1 1 1 -10 4   21 o 109.497 15.110  14.891    3.8879  18.568    6.3992  12.739    4.8949  120.742 22.788  99.939  20.958  20.80238       30.96016 
1 1 1 -10 4   22 o 142.338 13.905  24.946    4.7173  8.6062    8.2661  32.838    5.7446  87.285  31.115  163.314 14.728  -76.02905      34.42438 
1 1 1 -10 4   23 o 362.587 20.082  163.285   17.510  157.623   26.938  167.428   23.042  348.557 32.383  363.484 26.439  -14.92667      41.80475 
1 1 1 -10 4   24 o 81.050  24.836  8.3676    5.3184  4.2212    7.5894  12.369    7.4551  72.930  28.933  97.281  29.323  -24.35095      41.19385 
1 1 1 -10 4   25 o 90.436  17.858  10.483    3.7606  1.2276    7.3925  13.714    4.3680  64.803  27.413  103.696 18.106  -38.89320      32.85262 
1 1 1 -10 4   26 o 53.467  22.536  0.8163    4.9668  0.0000    0.0000  0.8163    4.9668  ?       ?       53.467  22.536  0.000000       22.53572 
1 1 1 -10 4   27 o 335.827 14.890  140.013   12.042  145.457   21.579  137.551   14.512  331.913 27.167  330.571 18.255  1.341827       32.73046 
1 1 1 -10 4   28 f 203.049 13.236  51.174    6.4529  57.250    14.089  49.561    7.2591  204.584 29.365  198.930 15.231  5.653992       33.07996 
1 1 1 -10 5   1  o 823.734 41.065  847.535   81.409  829.185   115.118 865.892   115.141 799.709 60.064  818.593 58.650  -18.88403      83.94978 
1 1 1 -10 5   2  o 136.708 10.661  22.743    3.4908  20.746    4.4729  25.854    5.5831  130.055 14.492  145.114 16.213  -15.05913      21.74547 
1 1 1 -10 5   3  o 218.610 16.300  58.259    8.5406  58.259    8.5406  0.0000    0.0000  218.610 16.300  ?       ?       0.000000       16.29954 
1 1 1 -10 5   4  o 395.474 16.191  189.843   15.426  182.087   18.801  205.817   26.982  386.694 20.209  409.744 27.434  -23.04977      34.07443 
1 1 1 -10 5   5  o 742.931 30.026  675.292   53.744  692.689   85.872  664.090   68.909  744.808 48.012  733.353 39.062  11.45587       61.89447 
1 1 1 -10 5   6  o 85.608  15.888  9.1562    3.1629  5.9943    4.0582  14.048    5.0479  70.377  21.719  105.840 20.496  -35.46356      29.86263 
1 1 1 -10 5   7  o 391.016 22.938  186.231   21.559  0.0000    0.0000  186.231   21.559  ?       ?       391.016 22.938  0.000000       22.93810 
1 1 1 -10 5   8  o 532.743 23.773  345.234   30.500  334.595   39.029  361.920   48.881  523.041 31.048  542.453 37.556  -19.41223      48.72849 
1 1 1 -10 5   9  o 1417.87 56.075  2507.17   191.571 2502.76   233.687 2516.22   334.516 1405.02 69.105  1371.32 101.766 33.69678       123.0116 
1 1 1 -10 5   10 o 715.065 40.029  629.727   68.827  629.727   68.827  0.0000    0.0000  715.065 40.029  ?       ?       0.000000       40.02861 
1 1 1 -10 5   11 o 425.635 22.353  220.577   22.889  213.030   32.490  228.015   32.252  416.256 32.590  431.049 31.203  -14.79312      45.11910 
1 1 1 -10 5   12 o 656.523 22.160  524.246   35.073  543.065   49.701  505.579   49.501  665.837 31.004  642.078 32.034  23.75897       44.58075 
1 1 1 -10 5   13 o 530.176 30.469  344.919   38.835  0.0000    0.0000  344.919   38.835  ?       ?       530.176 30.469  0.000000       30.46887 
1 1 1 -10 5   14 o 468.634 18.948  267.028   21.393  272.365   30.386  261.782   30.125  471.618 26.797  462.258 27.113  9.360443       38.12106 
1 1 1 -10 5   15 o 542.115 21.898  358.318   28.601  351.509   40.461  365.118   40.434  534.100 31.519  544.594 30.880  -10.49445      44.12514 
1 1 1 -10 5   16 o 97.804  17.320  11.957    3.9400  11.720    4.9886  12.351    6.4235  96.183  21.967  98.757  26.424  -2.573975      34.36232 
1 1 1 -10 5   17 o 289.218 37.367  105.913   25.482  105.913   25.482  0.0000    0.0000  289.218 37.367  ?       ?       0.000000       37.36749 
1 1 1 -10 5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 5   19 o 464.784 19.164  264.574   21.457  228.440   37.230  282.549   26.257  423.678 36.761  478.933 22.774  -55.25516      43.24395 
1 1 1 -10 5   20 o 439.878 22.899  239.353   24.234  234.834   51.147  240.662   27.519  415.715 52.103  439.530 26.051  -23.81509      58.25242 
1 1 1 -10 5   21 o 424.050 19.657  221.832   20.069  221.418   26.129  222.428   31.339  420.373 25.871  417.839 31.294  2.533783       40.60366 
1 1 1 -10 5   22 o 186.031 12.713  42.374    5.6755  35.561    9.3239  46.384    7.1535  167.322 23.748  194.055 15.395  -26.73326      28.30143 
1 1 1 -10 5   23 o 242.167 26.947  75.172    15.488  75.172    15.488  0.0000    0.0000  242.167 26.947  ?       ?       0.000000       26.94729 
1 1 1 -10 5   24 o 100.489 15.727  12.717    3.6904  15.826    6.1591  10.976    4.6095  109.997 23.879  91.921  21.203  18.07629       31.93425 
1 1 1 -10 5   25 o 220.018 12.204  59.464    6.4571  65.663    12.386  57.151    7.5667  226.444 22.974  214.854 14.676  11.59052       27.26147 
1 1 1 -10 5   26 o 186.381 14.538  43.174    6.4900  39.415    9.6578  46.270    8.7636  174.032 23.593  190.968 19.271  -16.93599      30.46375 
1 1 1 -10 5   27 o 70.214  21.845  6.3513    4.0959  9.4917    6.7806  4.5470    5.1396  85.115  28.264  65.207  24.331  19.90833       37.29421 
1 1 1 -10 5   28 o 126.525 18.347  20.596    5.4409  23.686    7.3465  16.843    8.0974  133.321 23.693  109.433 29.835  23.88862       38.09843 
1 1 1 -10 6   1  o 223.986 12.035  60.880    6.4840  66.183    9.2319  55.717    9.1089  233.051 16.515  213.551 17.830  19.50066       24.30387 
1 1 1 -10 6   2  o 509.567 22.490  316.456   27.599  310.504   35.864  325.099   43.219  502.971 29.667  513.026 35.106  -10.05511      45.96227 
1 1 1 -10 6   3  o 205.535 21.629  51.882    10.572  51.882    10.572  0.0000    0.0000  205.535 21.629  ?       ?       0.000000       21.62932 
1 1 1 -10 6   4  o 191.650 10.050  44.515    4.6338  48.926    5.9571  37.757    7.3735  200.753 12.351  175.644 17.626  25.10889       21.52300 
1 1 1 -10 6   5  o 358.087 12.963  155.283   11.189  161.748   15.821  148.815   15.825  364.940 18.013  349.911 18.801  15.02826       26.03771 
1 1 1 -10 6   6  o 725.064 41.151  647.809   71.738  0.0000    0.0000  647.809   71.738  ?       ?       725.064 41.151  0.000000       41.15069 
1 1 1 -10 6   7  o 523.094 26.511  333.451   33.371  335.565   47.243  331.346   47.145  522.247 37.724  518.894 37.895  3.353943       53.47074 
1 1 1 -10 6   8  o 393.815 16.406  188.038   15.564  196.369   22.088  179.822   21.934  401.644 22.874  384.160 23.766  17.48328       32.98552 
1 1 1 -10 6   9  o 614.799 34.780  463.537   51.412  463.537   51.412  0.0000    0.0000  614.799 34.780  ?       ?       0.000000       34.77975 
1 1 1 -10 6   10 o 481.011 24.670  281.991   28.552  280.177   40.454  283.792   40.305  477.061 35.376  480.242 35.003  -3.181183      49.76647 
1 1 1 -10 6   11 o 654.269 25.864  521.968   40.774  505.044   57.737  538.805   57.589  640.014 37.532  661.606 36.192  -21.59247      52.13911 
1 1 1 -10 6   12 o 203.184 17.397  50.407    8.4519  0.0000    0.0000  50.407    8.4519  ?       ?       203.184 17.397  0.000000       17.39728 
1 1 1 -10 6   13 f 824.340 27.742  830.826   55.132  824.913   77.999  836.730   77.938  815.997 39.713  822.005 39.388  -6.007263      55.93270 
1 1 1 -10 6   14 o 167.166 12.974  34.030    5.1952  38.598    6.6548  26.902    8.3132  177.766 15.666  146.660 24.331  31.10631       28.93836 
1 1 1 -10 6   15 o 143.803 11.568  25.187    3.9821  24.883    6.0731  25.417    5.2742  141.995 18.128  143.966 15.414  -1.970718      23.79571 
1 1 1 -10 6   16 o 80.645  23.054  8.1371    4.7132  8.1371    4.7132  0.0000    0.0000  80.645  23.054  ?       ?       0.000000       23.05357 
1 1 1 -10 6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 6   18 o 75.664  20.347  7.2442    3.7970  7.5738    5.1914  6.8651    5.5679  78.676  24.611  76.640  25.616  2.036545       35.52270 
1 1 1 -10 6   19 f 469.962 23.738  273.223   26.846  0.0000    0.0000  273.223   26.846  ?       ?       469.962 23.738  0.000000       23.73794 
1 1 1 -10 6   20 o 223.647 14.145  61.196    7.5981  53.666    9.8112  72.478    12.010  208.016 19.774  241.696 20.783  -33.67999      28.68729 
1 1 1 -10 6   21 o 72.348  19.256  6.6784    3.4224  8.0851    4.9171  5.3567    4.7663  79.912  23.751  68.506  23.688  11.40576       33.54454 
1 1 1 -10 6   22 o 177.278 23.495  39.919    9.8085  39.919    9.8085  0.0000    0.0000  177.278 23.495  ?       ?       0.000000       23.49538 
1 1 1 -10 6   23 o 182.294 11.788  40.710    5.1603  38.781    7.5650  42.389    7.0570  176.179 18.040  184.925 15.963  -8.746521      24.08879 
1 1 1 -10 6   24 o 50.630  18.639  2.5930    2.9975  1.3036    4.7766  3.4307    3.8500  54.147  22.405  57.533  21.133  -3.385983      30.79911 
1 1 1 -10 6   25 o 178.912 19.248  40.575    8.1832  0.0000    0.0000  40.575    8.1832  ?       ?       178.912 19.248  0.000000       19.24776 
1 1 1 -10 6   26 o 191.384 15.977  45.857    7.3150  61.419    12.222  37.170    9.1312  217.333 23.675  168.949 22.982  48.38480       32.99543 
1 1 1 -10 6   27 o 157.460 16.893  31.402    6.3216  36.779    10.201  28.049    8.0549  165.375 26.440  145.492 23.750  19.88235       35.54073 
1 1 1 -10 7   1  o 517.496 26.610  327.262   33.134  323.507   46.838  331.025   46.879  511.217 38.227  517.295 37.798  -6.078552      53.75851 
1 1 1 -10 7   2  o 112.579 16.713  15.684    4.4049  15.684    4.4049  0.0000    0.0000  112.579 16.713  ?       ?       0.000000       16.71349 
1 1 1 -10 7   3  o 523.407 22.201  333.191   27.991  445.369   39.878  224.254   39.298  604.156 27.412  425.650 38.663  178.5062       47.39442 
1 1 1 -10 7   4  o 346.166 12.808  145.105   10.686  133.538   15.021  156.955   15.204  331.438 18.850  359.564 17.568  -28.12595      25.76754 
1 1 1 -10 7   5  o 412.731 24.026  207.512   23.837  0.0000    0.0000  207.512   23.837  ?       ?       412.731 24.026  0.000000       24.02586 
1 1 1 -10 7   6  o 639.239 31.796  499.337   48.915  489.965   69.160  508.717   69.193  629.090 45.852  641.374 44.971  -12.28406      64.22430 
1 1 1 -10 7   7  o 478.144 19.518  277.473   22.483  267.472   31.818  287.446   31.773  468.032 28.291  485.453 27.219  -17.42148      39.25929 
1 1 1 -10 7   8  o 771.376 43.268  734.635   80.254  734.635   80.254  0.0000    0.0000  771.376 43.268  ?       ?       0.000000       43.26799 
1 1 1 -10 7   9  o 231.784 15.619  65.326    8.6890  72.544    12.260  58.041    12.317  243.631 21.050  217.283 23.872  26.34863       31.82709 
1 1 1 -10 7   10 o 1133.36 43.941  1590.80   120.005 1569.37   169.757 1612.22   169.668 1110.50 63.584  1126.45 62.636  -15.95093      89.25332 
1 1 1 -10 7   11 o 128.844 18.963  20.563    5.7224  0.0000    0.0000  20.563    5.7224  ?       ?       128.844 18.963  0.000000       18.96284 
1 1 1 -10 7   12 o 276.202 16.416  92.782    10.897  95.154    21.932  92.005    12.557  276.527 33.537  274.682 19.053  1.845245       38.57133 
1 1 1 -10 7   13 o 333.555 12.677  134.853   10.190  133.187   14.326  136.559   14.498  330.798 18.006  334.974 17.994  -4.175751      25.45528 
1 1 1 -10 7   14 o 334.294 19.157  136.262   15.396  124.553   21.784  147.947   21.762  317.539 28.727  346.921 26.177  -29.38199      38.86430 
1 1 1 -10 7   15 o 334.800 18.003  136.656   14.498  136.656   14.498  0.0000    0.0000  334.800 18.003  ?       ?       0.000000       18.00311 
1 1 1 -10 7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 7   17 o 671.376 33.152  564.378   53.569  558.996   75.973  569.701   75.546  655.111 48.377  662.170 47.573  -7.059143      67.84946 
1 1 1 -10 7   18 o 321.993 27.052  129.430   20.835  0.0000    0.0000  129.430   20.835  ?       ?       321.993 27.052  0.000000       27.05218 
1 1 1 -10 7   19 o 128.943 11.876  20.366    3.6556  13.608    4.9419  28.534    5.4326  103.457 20.511  152.260 14.972  -48.80315      25.39401 
1 1 1 -10 7   20 o 296.603 20.890  109.213   14.863  108.139   18.505  111.167   24.950  292.718 26.471  291.486 36.234  1.231995       44.87376 
1 1 1 -10 7   21 o 60.699  22.465  3.6704    4.3644  3.6704    4.3644  0.0000    0.0000  60.699  22.465  ?       ?       0.000000       22.46457 
1 1 1 -10 7   22 o 243.392 13.635  72.703    7.9801  61.398    11.432  83.446    11.144  220.778 21.730  259.310 17.912  -38.53215      28.16044 
1 1 1 -10 7   23 o 148.739 12.263  27.228    4.3644  30.833    5.6694  21.983    6.8378  157.603 15.084  130.500 22.517  27.10316       27.10235 
1 1 1 -10 7   24 o 111.715 17.687  15.884    4.6115  0.0000    0.0000  15.884    4.6115  ?       ?       111.715 17.687  0.000000       17.68666 
1 1 1 -10 7   25 o 77.819  23.450  7.8953    4.7685  9.5652    7.7303  6.8695    6.0585  86.941  30.162  75.640  26.669  11.30012       40.26168 
1 1 1 -10 7   26 o 221.879 15.694  61.619    8.3523  70.174    12.099  53.829    11.545  233.168 21.743  202.521 24.083  30.64664       32.44620 
1 1 1 -10 8   1  o 124.586 16.305  19.111    4.7867  19.111    4.7867  0.0000    0.0000  124.586 16.305  ?       ?       0.000000       16.30498 
1 1 1 -10 8   2  o 559.292 23.908  380.612   32.207  504.089   45.853  260.367   45.249  642.504 29.640  458.456 41.325  184.0486       50.85593 
1 1 1 -10 8   3  o 344.029 13.902  143.383   11.522  144.589   15.126  141.716   17.786  345.033 18.223  341.140 21.708  3.893646       28.34284 
1 1 1 -10 8   4  f 550.382 26.928  369.113   35.672  0.0000    0.0000  369.113   35.672  ?       ?       550.382 26.928  0.000000       26.92763 
1 1 1 -10 8   5  f 385.788 21.006  180.946   19.491  164.207   27.505  197.830   27.624  365.784 31.451  402.256 28.632  -36.47263      42.53157 
1 1 1 -10 8   6  o 495.674 19.767  298.200   23.607  269.778   33.317  326.858   33.454  469.812 29.523  517.827 26.852  -48.01480      39.90784 
1 1 1 -10 8   7  o 1204.64 51.479  1804.04   149.371 1829.73   193.290 1765.95   235.350 1201.32 66.909  1163.98 84.323  37.34705       107.6438 
1 1 1 -10 8   8  o 265.848 18.994  86.100    12.110  86.100    12.110  0.0000    0.0000  265.848 18.994  ?       ?       0.000000       18.99353 
1 1 1 -10 8   9  o 330.793 16.541  132.873   13.168  135.207   16.681  129.014   21.451  333.119 20.846  324.208 27.670  8.910553       34.64402 
1 1 1 -10 8   10 o 490.363 20.180  292.361   23.839  281.542   33.697  303.201   33.730  479.284 29.261  497.707 28.187  -18.42328      40.62921 
1 1 1 -10 8   11 o 90.192  26.904  10.043    6.3003  0.0000    0.0000  10.043    6.3003  ?       ?       90.192  26.904  0.000000       26.90381 
1 1 1 -10 8   12 o 388.604 16.343  183.404   15.299  179.663   21.543  187.211   21.730  383.393 23.385  391.451 23.096  -8.058105      32.86828 
1 1 1 -10 8   13 o 507.398 17.647  312.925   21.584  305.034   30.440  320.904   30.609  499.132 25.344  512.126 24.830  -12.99393      35.48073 
1 1 1 -10 8   14 o 470.499 35.714  275.952   40.264  275.952   40.264  0.0000    0.0000  470.499 35.714  ?       ?       0.000000       35.71372 
1 1 1 -10 8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 8   16 o 233.250 32.077  68.886    17.586  0.0000    0.0000  68.886    17.586  ?       ?       233.250 32.077  0.000000       32.07714 
1 1 1 -10 8   17 o 311.143 26.590  120.653   19.782  0.0000    0.0000  120.653   19.782  ?       ?       311.143 26.590  0.000000       26.59006 
1 1 1 -10 8   18 o 229.335 11.859  64.043    6.5435  64.630    8.6036  63.238    10.078  229.662 15.610  226.460 18.597  3.201950       24.27995 
1 1 1 -10 8   19 o 174.881 15.784  37.688    6.5925  34.485    7.6087  47.335    13.204  166.365 19.302  191.823 29.452  -25.45796      35.21359 
1 1 1 -10 8   20 o 301.302 19.400  112.489   14.037  112.489   14.037  0.0000    0.0000  301.302 19.400  ?       ?       0.000000       19.40002 
1 1 1 -10 8   21 o 342.245 14.282  143.644   11.774  136.931   18.253  148.427   15.409  330.017 23.055  346.080 18.509  -16.06244      29.56553 
1 1 1 -10 8   22 o 164.113 16.085  33.495    6.2911  29.724    7.1382  46.612    13.314  153.361 19.737  187.668 30.427  -34.30716      36.26750 
1 1 1 -10 8   23 o 89.688  20.324  10.468    4.2985  0.0000    0.0000  10.468    4.2985  ?       ?       89.688  20.324  0.000000       20.32381 
1 1 1 -10 8   24 o 74.100  21.655  7.1244    4.1164  -2.4505   6.8787  12.466    5.1380  54.987  24.734  97.224  22.357  -42.23711      33.34089 
1 1 1 -10 8   25 o 77.305  22.998  7.8468    4.6087  3.7690    7.0466  10.895    6.0924  68.719  27.670  89.971  26.359  -21.25241      38.21525 
1 1 1 -10 8   26 o 187.117 23.080  45.804    10.206  45.804    10.206  0.0000    0.0000  187.117 23.080  ?       ?       0.000000       23.08038 
1 1 1 -10 9   1  o 853.894 34.475  891.991   70.925  1048.99   91.094  650.317   113.021 923.638 40.953  715.873 66.142  207.7654       77.79431 
1 1 1 -10 9   2  o 164.023 11.580  32.679    4.5560  27.361    5.9811  40.031    7.0321  149.405 16.877  181.153 16.252  -31.74771      23.42960 
1 1 1 -10 9   3  o 668.565 32.224  546.108   51.858  0.0000    0.0000  546.108   51.858  ?       ?       668.565 32.224  0.000000       32.22382 
1 1 1 -10 9   4  o 343.112 16.995  142.851   14.034  141.488   22.814  143.680   17.800  339.946 28.047  343.566 21.569  -3.620544      35.38147 
1 1 1 -10 9   5  o 482.639 21.701  283.084   25.221  294.849   32.222  264.474   40.526  491.650 27.253  463.596 36.503  28.05380       45.55425 
1 1 1 -10 9   6  o 932.948 33.466  1064.71   75.256  1080.49   99.295  1043.41   115.357 935.334 44.097  914.836 52.450  20.49829       68.52382 
1 1 1 -10 9   7  o 600.032 29.729  440.161   42.932  440.161   42.932  0.0000    0.0000  600.032 29.729  ?       ?       0.000000       29.72905 
1 1 1 -10 9   8  f 297.800 13.810  107.543   9.9019  114.019   13.887  100.845   14.123  306.066 18.886  287.552 20.477  18.51401       27.85652 
1 1 1 -10 9   9  o 213.272 13.159  55.244    6.7426  52.292    9.6620  58.046    9.4137  206.678 19.598  218.066 18.042  -11.38751      26.63851 
1 1 1 -10 9   10 o 821.658 39.707  835.708   78.533  0.0000    0.0000  835.708   78.533  ?       ?       821.658 39.707  0.000000       39.70715 
1 1 1 -10 9   11 o 575.748 29.067  406.614   40.272  425.050   57.044  388.295   56.864  584.296 40.693  557.542 42.567  26.75342       58.88889 
1 1 1 -10 9   12 o 378.270 20.827  174.602   18.947  171.457   26.884  177.707   26.706  372.653 30.139  379.636 29.367  -6.982819      42.08039 
1 1 1 -10 9   13 f 140.609 18.953  24.471    6.2702  24.471    6.2702  0.0000    0.0000  140.609 18.953  ?       ?       0.000000       18.95290 
1 1 1 -10 9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 9   15 o 399.731 31.777  199.876   30.414  186.770   43.446  212.471   42.591  377.599 48.798  405.805 44.186  -28.20572      65.83064 
1 1 1 -10 9   16 o 120.394 21.613  18.300    6.0513  0.0000    0.0000  18.300    6.0513  ?       ?       120.394 21.613  0.000000       21.61327 
1 1 1 -10 9   17 o 102.455 18.043  13.208    4.3000  16.840    5.8108  8.8116    6.3930  115.195 21.690  85.001  27.398  30.19371       34.94395 
1 1 1 -10 9   18 o 46.838  18.505  1.5227    3.0925  2.5628    3.8322  -0.4194   5.2364  54.539  20.861  52.391  22.635  2.148655       30.78177 
1 1 1 -10 9   19 o 64.257  23.645  4.1859    4.8232  4.1859    4.8232  0.0000    0.0000  64.257  23.645  ?       ?       0.000000       23.64489 
1 1 1 -10 9   20 o 61.328  18.700  4.6737    3.0199  5.4499    3.9622  3.5979    4.6649  66.879  21.570  61.446  23.128  5.432919       31.62539 
1 1 1 -10 9   21 o 164.408 14.150  33.371    5.5619  33.876    7.0791  32.558    8.9904  164.505 18.125  159.090 24.167  5.414963       30.20817 
1 1 1 -10 9   22 o 299.716 20.602  113.135   14.816  0.0000    0.0000  113.135   14.816  ?       ?       299.716 20.602  0.000000       20.60158 
1 1 1 -10 9   23 o 135.749 20.075  23.611    6.3810  23.611    6.3810  0.0000    0.0000  135.749 20.075  ?       ?       0.000000       20.07502 
1 1 1 -10 9   24 o 75.005  22.375  7.3292    4.3576  -0.0174   6.0060  15.495    6.3321  55.890  24.194  107.478 24.893  -51.58854      34.71336 
1 1 1 -10 9   25 o 240.309 21.912  74.566    12.573  74.566    12.573  0.0000    0.0000  240.309 21.912  ?       ?       0.000000       21.91197 
1 1 1 -10 10  1  o 249.813 13.685  75.689    8.2220  81.294    11.667  70.159    11.589  258.403 18.831  239.785 20.207  18.61768       27.62087 
1 1 1 -10 10  2  o 493.010 28.813  296.701   34.145  0.0000    0.0000  296.701   34.145  ?       ?       493.010 28.813  0.000000       28.81330 
1 1 1 -10 10  3  o 591.948 23.873  426.025   34.047  425.657   48.121  426.394   48.180  589.546 33.953  590.054 33.965  -0.5086670     48.02518 
1 1 1 -10 10  4  o 284.767 11.828  98.199    8.1137  97.713    11.401  98.699    11.549  283.611 16.725  285.028 16.859  -1.417664      23.74790 
1 1 1 -10 10  5  o 663.690 26.351  536.652   42.138  504.379   59.524  569.073   59.660  639.975 38.706  680.661 36.438  -40.68683      53.15962 
1 1 1 -10 10  6  o 930.076 66.959  1105.18   149.345 1105.18   149.345 0.0000    0.0000  930.076 66.959  ?       ?       0.000000       66.95895 
1 1 1 -10 10  7  f 499.166 20.464  302.897   24.609  298.282   34.796  307.516   34.809  493.520 29.336  501.234 28.888  -7.713989      41.17166 
1 1 1 -10 10  8  o 672.564 26.485  552.131   42.921  572.455   60.785  531.922   60.614  681.269 37.097  656.123 38.434  25.14618       53.41645 
1 1 1 -10 10  9  o 210.213 22.351  54.329    11.170  0.0000    0.0000  54.329    11.170  ?       ?       210.213 22.351  0.000000       22.35142 
1 1 1 -10 10  10 o 485.509 17.230  286.273   20.163  280.124   28.532  292.408   28.498  478.714 24.772  489.261 24.202  -10.54706      34.63203 
1 1 1 -10 10  11 o 159.850 12.084  31.102    4.6287  46.758    7.0000  18.938    6.1702  195.854 14.917  122.978 21.568  72.87629       26.22397 
1 1 1 -10 10  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 10  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 10  14 f 543.603 18.910  360.936   24.779  361.544   34.994  360.325   35.092  540.848 26.884  539.875 27.009  0.9732056      38.10866 
1 1 1 -10 10  15 o 340.751 28.323  144.965   23.090  0.0000    0.0000  144.965   23.090  ?       ?       340.751 28.323  0.000000       28.32303 
1 1 1 -10 10  16 o 158.976 13.284  30.939    5.0521  28.379    6.7607  34.177    7.6026  151.087 18.950  165.921 19.342  -14.83429      27.07798 
1 1 1 -10 10  17 o 240.970 15.755  71.239    9.1152  77.558    10.621  53.577    17.757  250.973 17.642  200.961 37.992  50.01196       41.88839 
1 1 1 -10 10  18 o 105.398 18.004  14.015    4.4168  11.051    6.2955  16.889    6.1983  92.676  26.691  114.640 23.193  -21.96384      35.35990 
1 1 1 -10 10  19 o 47.781  18.563  1.8142    3.0683  -3.6393   3.7780  12.380    5.2586  36.621  17.135  97.777  22.712  -61.15556      28.45094 
1 1 1 -10 10  20 o 297.489 16.321  109.287   11.677  104.716   14.790  116.851   19.027  288.885 21.357  302.345 26.329  -13.45898      33.90186 
1 1 1 -10 10  21 o 113.104 25.494  16.906    6.7943  0.0000    0.0000  16.906    6.7943  ?       ?       113.104 25.494  0.000000       25.49376 
1 1 1 -10 10  22 o 101.313 19.216  13.234    4.5283  10.344    5.2103  22.156    9.1547  88.504  23.850  127.423 30.219  -38.91846      38.49714 
1 1 1 -10 10  23 o 349.791 16.489  152.570   13.885  152.634   16.796  152.432   24.679  347.174 20.125  336.809 30.687  10.36523       36.69772 
1 1 1 -10 10  24 o 211.615 26.281  59.428    13.138  59.428    13.138  0.0000    0.0000  211.615 26.281  ?       ?       0.000000       26.28090 
1 1 1 -10 11  1  o 1058.38 61.252  1406.14   155.842 0.0000    0.0000  1406.14   155.842 ?       ?       1058.38 61.252  0.000000       61.25248 
1 1 1 -10 11  2  o 818.054 35.129  819.533   69.217  817.615   157.474 819.992   77.060  791.511 83.674  816.862 39.189  -25.35071      92.39630 
1 1 1 -10 11  3  o 645.079 28.615  507.761   44.454  524.537   71.169  497.028   56.925  650.376 45.615  635.849 37.246  14.52728       58.88924 
1 1 1 -10 11  4  o 525.387 21.034  335.443   26.626  332.042   37.565  338.877   37.744  520.919 29.997  526.310 29.827  -5.390686      42.30224 
1 1 1 -10 11  5  o 455.453 27.378  253.613   29.965  253.613   29.965  0.0000    0.0000  455.453 27.378  ?       ?       0.000000       27.37805 
1 1 1 -10 11  6  o 280.952 15.884  95.901    10.730  88.567    13.624  107.882   17.414  269.269 21.126  296.793 24.522  -27.52444      32.36691 
1 1 1 -10 11  7  o 652.432 28.282  520.518   44.443  542.264   56.948  486.643   71.078  663.450 35.685  623.505 47.578  39.94574       59.47356 
1 1 1 -10 11  8  o 541.128 31.561  359.941   41.052  0.0000    0.0000  359.941   41.052  ?       ?       541.128 31.561  0.000000       31.56077 
1 1 1 -10 11  9  o 668.930 26.805  547.425   43.200  564.446   61.200  530.519   60.990  674.920 37.709  653.758 38.817  21.16205       54.11790 
1 1 1 -10 11  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 11  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 11  12 o 377.412 14.305  173.083   13.010  161.181   18.199  185.523   18.606  362.825 20.864  389.593 19.847  -26.76843      28.79629 
1 1 1 -10 11  13 o 340.579 16.055  141.402   13.164  141.687   18.598  141.115   18.634  339.238 22.842  338.523 22.935  0.7146912      32.36935 
1 1 1 -10 11  14 o 278.000 20.282  95.099    13.519  0.0000    0.0000  95.099    13.519  ?       ?       278.000 20.282  0.000000       20.28191 
1 1 1 -10 11  15 o 314.709 12.868  120.563   9.7560  124.249   13.682  116.750   13.915  318.268 17.879  308.228 18.788  10.04053       25.93554 
1 1 1 -10 11  16 o 565.400 24.599  397.899   33.498  431.230   43.037  346.673   53.353  583.845 30.640  511.451 43.625  72.39471       53.31017 
1 1 1 -10 11  17 o 215.980 13.043  57.040    6.7692  50.696    9.2026  64.520    9.9922  202.059 19.091  228.400 18.273  -26.34196      26.42705 
1 1 1 -10 11  18 o 338.343 19.444  141.943   15.815  141.674   18.161  142.786   32.172  336.534 22.482  324.354 42.075  12.17941       47.70517 
1 1 1 -10 11  19 f 168.349 13.524  34.886    5.4505  36.863    8.1926  33.315    7.3006  171.116 20.221  162.996 18.903  8.119904       27.68049 
1 1 1 -10 11  20 o 86.128  26.848  9.5525    6.1839  0.0000    0.0000  9.5525    6.1839  ?       ?       86.128  26.848  0.000000       26.84828 
1 1 1 -10 11  21 o 165.465 16.468  34.239    6.4913  38.350    7.9587  26.069    11.219  174.143 19.251  136.829 34.089  37.31380       39.14952 
1 1 1 -10 11  22 o 76.541  23.503  7.5758    4.7596  6.6349    6.4128  8.7300    7.1022  75.691  27.354  83.626  28.916  -7.935326      39.80393 
1 1 1 -10 11  23 o 234.124 27.004  72.787    14.984  72.787    14.984  0.0000    0.0000  234.124 27.004  ?       ?       0.000000       27.00441 
1 1 1 -10 12  1  o 580.209 42.511  416.464   59.135  0.0000    0.0000  416.464   59.135  ?       ?       580.209 42.511  0.000000       42.51145 
1 1 1 -10 12  2  o 458.416 18.639  255.101   20.585  270.710   24.834  220.825   36.801  471.766 21.864  423.004 36.389  48.76172       42.45206 
1 1 1 -10 12  3  o 486.073 17.158  286.576   20.104  273.863   28.355  299.426   28.507  473.895 24.871  495.765 23.888  -21.87024      34.48448 
1 1 1 -10 12  4  o 723.593 52.171  657.005   90.526  657.005   90.526  0.0000    0.0000  723.593 52.171  ?       ?       0.000000       52.17065 
1 1 1 -10 12  5  o 394.405 21.895  189.556   20.767  184.398   29.265  194.788   29.473  387.013 31.596  397.996 30.916  -10.98300      44.20541 
1 1 1 -10 12  6  o 119.971 16.530  17.767    4.6606  13.614    6.4273  22.373    6.7681  103.682 25.785  134.025 21.655  -30.34280      33.67212 
1 1 1 -10 12  7  o 909.845 104.045 1174.39   224.440 0.0000    0.0000  1174.39   224.440 ?       ?       909.845 104.045 0.000000       104.0454 
1 1 1 -10 12  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 12  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 12  10 o 233.362 14.357  66.285    8.0495  67.839    10.011  63.443    13.538  235.587 17.732  226.321 25.205  9.266113       30.81702 
1 1 1 -10 12  11 o 240.804 19.999  71.198    11.522  71.198    11.522  0.0000    0.0000  240.804 19.999  ?       ?       0.000000       19.99931 
1 1 1 -10 12  12 o 350.791 16.144  150.020   13.636  141.428   19.058  159.033   19.518  338.715 23.451  359.526 22.601  -20.81152      32.56911 
1 1 1 -10 12  13 o 89.706  26.001  10.160    5.9563  15.200    12.004  8.5142    6.8604  112.067 37.615  84.998  28.435  27.06947       47.15295 
1 1 1 -10 12  14 o 139.151 20.307  24.241    6.6210  16.384    11.106  28.573    8.2465  113.782 36.053  150.492 23.462  -36.70919      43.01477 
1 1 1 -10 12  15 o 278.980 15.898  95.395    10.663  102.584   17.116  90.835    13.632  286.222 25.021  270.673 21.025  15.54929       32.68229 
1 1 1 -10 12  16 o 338.185 15.823  140.246   12.883  141.162   18.061  139.298   18.381  336.704 22.345  334.200 22.921  2.504395       32.01065 
1 1 1 -10 12  17 o 132.066 21.978  22.217    6.7612  22.217    6.7612  0.0000    0.0000  132.066 21.978  ?       ?       0.000000       21.97787 
1 1 1 -10 12  18 f 100.295 18.101  12.785    4.2216  5.7161    5.3412  24.551    6.8910  71.010  25.041  138.936 21.216  -67.92580      32.81975 
1 1 1 -10 12  19 o 213.901 20.552  57.661    10.483  60.432    18.874  56.424    12.606  208.547 38.917  209.269 25.475  -0.7225189     46.51382 
1 1 1 -10 12  20 o 168.286 17.648  35.560    7.0635  38.766    12.183  33.937    8.6692  169.567 30.898  162.337 22.743  7.229874       38.36566 
1 1 1 -10 12  21 o 64.063  22.239  4.8140    4.2028  2.7912    5.4908  7.6759    6.5308  61.210  24.501  79.387  27.712  -18.17687      36.99038 
1 1 1 -10 12  22 o 208.818 20.203  55.652    10.058  53.399    12.923  59.114    16.019  200.085 27.477  206.360 33.286  -6.274658      43.16178 
1 1 1 -10 13  1  o 807.608 40.074  804.599   77.891  860.193   110.155 749.004   110.155 827.107 55.486  769.089 59.796  58.01819       81.57317 
1 1 1 -10 13  2  o 742.942 27.283  673.459   48.854  657.170   64.349  695.622   75.061  730.789 36.589  749.841 41.627  -19.05096      55.42138 
1 1 1 -10 13  3  o 481.096 28.636  283.394   33.110  283.394   33.110  0.0000    0.0000  481.096 28.636  ?       ?       0.000000       28.63618 
1 1 1 -10 13  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 13  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 13  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 13  7  o 355.711 17.223  153.899   14.747  175.198   21.175  133.842   20.549  378.448 23.289  330.013 26.001  48.43500       34.90589 
1 1 1 -10 13  8  o 468.084 16.899  266.351   19.066  265.561   27.112  267.124   26.816  465.680 24.199  467.145 23.856  -1.465332      33.98056 
1 1 1 -10 13  9  o 540.799 20.266  356.911   26.413  365.068   40.547  350.898   34.812  543.021 31.058  533.944 27.094  9.076904       41.21556 
1 1 1 -10 13  10 o 405.017 26.780  202.679   26.038  202.679   26.038  0.0000    0.0000  405.017 26.780  ?       ?       0.000000       26.77960 
1 1 1 -10 13  11 o 161.850 16.572  32.214    6.3839  36.126    8.8124  27.894    9.2607  170.396 21.930  148.222 26.868  22.17424       34.68164 
1 1 1 -10 13  12 o 449.337 18.904  247.255   20.462  249.530   28.729  244.913   29.150  448.263 26.667  443.766 27.342  4.496521       38.19293 
1 1 1 -10 13  13 o 253.738 22.928  80.028    13.894  0.0000    0.0000  80.028    13.894  ?       ?       253.738 22.928  0.000000       22.92796 
1 1 1 -10 13  14 o 191.520 13.512  44.886    6.2074  41.725    8.3423  48.806    9.2915  183.355 19.127  198.303 19.667  -14.94826      27.43358 
1 1 1 -10 13  15 o 346.688 17.701  147.943   14.766  148.434   18.669  147.121   24.133  345.221 22.522  339.872 29.710  5.349152       37.28225 
1 1 1 -10 13  16 o 385.753 25.298  187.524   23.430  187.524   23.430  0.0000    0.0000  385.753 25.298  ?       ?       0.000000       25.29807 
1 1 1 -10 13  17 o 157.033 14.172  30.430    5.3152  27.251    7.1543  34.346    7.9406  146.677 20.785  165.108 20.351  -18.43118      29.08906 
1 1 1 -10 13  18 o 123.941 18.006  19.404    5.2304  22.099    6.7627  15.393    8.2510  131.061 22.162  107.216 30.454  23.84514       37.66471 
1 1 1 -10 13  19 o 295.898 24.906  112.551   17.627  0.0000    0.0000  112.551   17.627  ?       ?       295.898 24.906  0.000000       24.90573 
1 1 1 -10 13  20 o 265.412 15.914  87.584    10.150  92.634    12.760  78.880    16.751  270.953 19.639  243.801 29.029  27.15294       35.04837 
1 1 1 -10 13  21 o 230.890 15.642  66.482    8.6679  60.573    11.834  73.322    12.732  216.373 23.006  238.667 22.357  -22.29373      32.07970 
1 1 1 -10 14  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 14  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -10 14  3  o 361.165 16.824  158.452   14.629  148.085   20.555  169.092   20.824  347.851 24.636  372.074 23.299  -24.22363      33.90835 
1 1 1 -10 14  4  o 290.786 12.696  102.523   8.8918  102.674   12.522  102.369   12.628  290.363 17.951  289.903 18.133  0.4598694      25.51607 
1 1 1 -10 14  5  o 355.382 19.688  153.928   16.826  0.0000    0.0000  153.928   16.826  ?       ?       355.382 19.688  0.000000       19.68764 
1 1 1 -10 14  6  o 629.372 32.378  488.898   49.032  543.402   99.280  471.315   56.389  643.241 64.813  615.306 38.147  27.93518       75.20599 
1 1 1 -10 14  7  o 392.482 14.989  187.118   14.177  187.504   20.226  186.746   19.876  391.603 21.476  390.885 21.141  0.7183533      30.13531 
1 1 1 -10 14  8  o 444.055 19.370  240.685   20.716  243.801   29.275  237.559   29.319  444.486 27.414  438.591 27.832  5.894257       39.06659 
1 1 1 -10 14  9  o 410.430 33.058  210.846   32.480  210.846   32.480  0.0000    0.0000  410.430 33.058  ?       ?       0.000000       33.05809 
1 1 1 -10 14  10 o 397.124 18.080  192.753   17.289  182.417   24.262  203.416   24.643  383.643 26.355  405.623 25.291  -21.98004      36.52663 
1 1 1 -10 14  11 o 302.352 17.313  111.926   12.585  112.571   20.221  111.518   16.078  299.770 28.274  300.408 22.329  -0.6372375     36.02770 
1 1 1 -10 14  12 o 301.339 22.803  112.659   16.466  0.0000    0.0000  112.659   16.466  ?       ?       301.339 22.803  0.000000       22.80309 
1 1 1 -10 14  13 o 402.782 17.892  199.296   17.355  202.484   24.235  195.940   24.864  402.675 25.054  395.483 26.189  7.191803       36.24314 
1 1 1 -10 14  14 f 272.054 18.487  91.424    12.070  94.647    16.769  87.960    17.388  274.010 25.646  263.108 27.794  10.90167       37.81838 
1 1 1 -10 14  15 o 324.326 23.305  131.915   18.126  131.915   18.126  0.0000    0.0000  324.326 23.305  ?       ?       0.000000       23.30503 
1 1 1 -10 14  16 o 148.399 14.965  27.271    5.2883  24.291    7.0928  31.002    7.9356  137.931 22.041  156.329 21.603  -18.39859      30.86274 
1 1 1 -10 14  17 o 75.764  24.879  7.0916    5.2584  7.0755    6.9512  7.1131    8.0401  79.006  28.488  81.536  30.431  -2.530174      41.68459 
1 1 1 -10 14  18 o 201.180 23.554  51.976    11.224  0.0000    0.0000  51.976    11.224  ?       ?       201.180 23.554  0.000000       23.55419 
1 1 1 -10 14  19 o 90.247  18.740  10.535    3.9495  4.9312    5.3625  17.177    5.8386  67.648  24.925  114.809 21.863  -47.16077      33.15492 
1 1 1 -10 14  20 o 69.458  23.962  5.8176    4.8762  3.6397    7.0089  7.8608    6.7885  68.523  27.594  80.170  28.233  -11.64661      39.47863 
1 1 1 -10 15  1  o 297.492 18.260  107.760   13.052  107.760   13.052  0.0000    0.0000  297.492 18.260  ?       ?       0.000000       18.26046 
1 1 1 -10 15  2  f 160.972 17.519  31.796    6.6985  35.150    8.5092  26.331    10.862  168.722 21.368  143.774 32.106  24.94768       38.56697 
1 1 1 -10 15  3  o 273.309 14.871  90.772    9.7757  95.400    13.767  86.065    13.883  279.387 20.554  265.062 21.890  14.32541       30.02796 
1 1 1 -10 15  4  o 112.757 20.656  15.945    5.4159  16.672    10.081  15.650    6.4212  115.285 33.942  111.110 24.589  4.175247       41.91291 
1 1 1 -10 15  5  o 595.013 35.427  439.918   50.660  0.0000    0.0000  439.918   50.660  ?       ?       595.013 35.427  0.000000       35.42654 
1 1 1 -10 15  6  o 122.712 16.431  18.611    4.7455  25.535    6.8750  12.311    6.5583  143.346 20.445  98.556  26.843  44.79031       33.74199 
1 1 1 -10 15  7  o 489.194 19.094  292.100   22.507  294.268   29.637  289.145   34.595  489.024 25.187  482.904 29.819  6.119934       39.03290 
1 1 1 -10 15  8  o 180.720 28.329  41.259    11.954  41.259    11.954  0.0000    0.0000  180.720 28.329  ?       ?       0.000000       28.32890 
1 1 1 -10 15  9  o 540.471 22.487  359.217   29.277  372.159   41.372  346.235   41.436  545.333 31.559  525.166 32.846  20.16711       45.55043 
1 1 1 -10 15  10 o 315.236 16.104  121.469   12.216  121.412   17.027  121.529   17.535  313.266 22.667  313.182 23.360  0.8383179E-01  32.54942 
1 1 1 -10 15  11 o 314.462 23.580  122.963   17.771  0.0000    0.0000  122.963   17.771  ?       ?       314.462 23.580  0.000000       23.57991 
1 1 1 -10 15  12 o 205.002 14.910  51.557    7.3288  50.978    10.235  52.166    10.499  202.178 21.287  204.449 21.598  -2.270950      30.32498 
1 1 1 -10 15  13 o 145.095 15.424  26.030    5.3201  24.221    6.8961  28.688    8.3613  138.412 21.321  150.106 23.871  -11.69398      32.00620 
1 1 1 -10 15  14 o 147.563 23.217  27.772    7.9982  27.772    7.9982  0.0000    0.0000  147.563 23.217  ?       ?       0.000000       23.21699 
1 1 1 -10 15  15 o 61.444  25.420  1.6992    6.1468  -1.1836   7.0756  10.568    12.410  58.901  25.863  99.075  37.626  -40.17416      45.65753 
1 1 1 -10 15  16 o 48.568  21.137  -0.5351   4.6345  0.7703    5.7484  -2.9593   7.8335  57.224  24.188  58.654  26.389  -1.430023      35.79707 
1 1 1 -10 15  17 f 139.419 32.730  26.676    10.827  0.0000    0.0000  26.676    10.827  ?       ?       139.419 32.730  0.000000       32.73002 
1 1 1 -10 15  18 o 273.534 13.408  92.207    8.8273  105.346   12.393  78.677    12.576  290.213 17.773  248.835 21.134  41.37831       27.61438 
1 1 1 -10 15  19 o 172.129 18.836  37.594    7.6998  36.791    10.781  38.430    11.000  165.671 27.949  169.443 27.857  -3.772842      39.46134 
1 1 1 -10 16  1  o 155.529 20.099  29.881    7.3706  29.881    7.3706  0.0000    0.0000  155.529 20.099  ?       ?       0.000000       20.09899 
1 1 1 -10 16  2  o 97.968  20.889  12.120    4.7896  6.4465    7.0880  16.887    6.4976  79.432  28.750  115.554 24.074  -36.12180      37.49830 
1 1 1 -10 16  3  o 152.942 15.884  28.683    5.7795  26.623    8.0384  30.888    8.3157  145.877 23.632  157.609 22.492  -11.73196      32.62461 
1 1 1 -10 16  4  o 135.273 21.284  22.842    6.7216  0.0000    0.0000  22.842    6.7216  ?       ?       135.273 21.284  0.000000       21.28392 
1 1 1 -10 16  5  o 307.235 15.859  114.977   11.723  118.711   16.615  111.275   16.544  310.856 22.287  300.751 22.958  10.10461       31.99691 
1 1 1 -10 16  6  o 387.234 14.931  182.422   13.932  196.687   19.727  168.225   19.680  400.772 20.456  370.105 22.126  30.66733       30.13309 
1 1 1 -10 16  7  o 485.265 36.562  297.773   42.519  297.773   42.519  0.0000    0.0000  485.265 36.562  ?       ?       0.000000       36.56181 
1 1 1 -10 16  8  o 313.356 20.117  120.725   15.138  123.938   21.318  117.456   21.500  314.745 28.358  305.911 29.477  8.834625       40.90308 
1 1 1 -10 16  9  o 393.163 17.907  189.429   16.952  202.218   24.020  176.737   23.928  403.528 24.776  376.388 26.502  27.13916       36.27926 
1 1 1 -10 16  10 o 150.772 32.747  29.803    11.578  0.0000    0.0000  29.803    11.578  ?       ?       150.772 32.747  0.000000       32.74749 
1 1 1 -10 16  11 o 221.106 16.019  60.094    8.4929  75.974    11.449  40.661    12.665  247.804 19.288  177.079 30.739  70.72488       36.28937 
1 1 1 -10 16  12 o 209.752 14.422  53.991    7.2587  45.504    10.279  62.432    10.251  190.064 22.860  224.301 19.113  -34.23694      29.79746 
1 1 1 -10 16  13 o 141.461 26.873  26.021    8.8423  26.021    8.8423  0.0000    0.0000  141.461 26.873  ?       ?       0.000000       26.87329 
1 1 1 -10 16  14 o 220.091 16.831  60.030    8.8755  59.694    10.950  60.672    15.153  217.889 21.080  215.489 29.934  2.399429       36.61164 
1 1 1 -10 16  15 o 177.674 16.206  39.255    6.8750  36.936    8.7887  42.912    11.036  170.278 21.884  181.961 25.848  -11.68297      33.86820 
1 1 1 -10 16  16 o 242.708 30.113  77.959    17.266  0.0000    0.0000  77.959    17.266  ?       ?       242.708 30.113  0.000000       30.11254 
1 1 1 -10 16  17 o 58.559  23.177  2.6982    4.8593  2.7730    6.0372  2.5607    8.1884  63.224  25.557  70.062  29.192  -6.838104      38.79822 
1 1 1 -10 16  18 o 252.695 15.302  79.377    9.2913  79.423    11.052  79.264    17.159  251.195 18.350  243.068 29.868  8.126450       35.05481 
1 1 1 -10 17  1  o 201.112 18.291  49.568    8.7840  54.467    12.469  44.741    12.377  209.573 25.145  189.021 27.964  20.55127       37.60676 
1 1 1 -10 17  2  o 519.777 21.433  330.165   26.837  365.865   38.083  294.944   37.826  544.454 29.078  487.398 32.329  57.05603       43.48193 
1 1 1 -10 17  3  o 440.445 35.040  242.894   36.953  0.0000    0.0000  242.894   36.953  ?       ?       440.445 35.040  0.000000       35.04021 
1 1 1 -10 17  4  o 489.725 20.503  293.410   24.188  315.655   34.241  271.253   34.173  505.033 28.195  467.079 30.471  37.95337       41.51446 
1 1 1 -10 17  5  o 383.410 22.075  180.686   20.347  187.129   28.746  174.217   28.804  386.887 31.037  372.673 32.334  14.21405       44.81921 
1 1 1 -10 17  6  o 514.343 30.650  330.718   37.887  330.718   37.887  0.0000    0.0000  514.343 30.650  ?       ?       0.000000       30.64993 
1 1 1 -10 17  7  o 316.782 13.652  122.235   10.417  113.831   14.423  131.398   15.060  304.172 19.748  327.064 19.157  -22.89197      27.51299 
1 1 1 -10 17  8  o 268.799 19.352  89.085    12.474  85.834    17.433  92.496    17.858  260.818 28.129  271.029 27.681  -10.21188      39.46485 
1 1 1 -10 17  9  o 392.339 25.544  192.411   24.064  0.0000    0.0000  192.411   24.064  ?       ?       392.339 25.544  0.000000       25.54447 
1 1 1 -10 17  10 o 299.902 19.829  111.305   14.277  129.458   20.178  93.108    20.202  320.644 26.297  269.029 31.713  51.61505       41.19756 
1 1 1 -10 17  11 o 213.920 15.536  56.321    7.9688  60.631    11.121  51.772    11.425  220.241 21.176  202.427 23.833  17.81378       31.88168 
1 1 1 -10 17  12 o 341.548 23.175  146.506   18.997  146.506   18.997  0.0000    0.0000  341.548 23.175  ?       ?       0.000000       23.17540 
1 1 1 -10 17  13 o 68.786  24.578  5.2538    5.1607  -4.4913   6.9229  17.442    7.7422  52.264  24.011  114.615 28.180  -62.35073      37.02251 
1 1 1 -10 17  14 o 149.152 15.178  27.650    5.3894  28.482    7.4203  26.721    7.8407  149.454 21.156  143.852 23.379  5.601868       31.52988 
1 1 1 -10 17  15 o 91.136  33.461  9.7227    9.6503  0.0000    0.0000  9.7227    9.6503  ?       ?       91.136  33.461  0.000000       33.46100 
1 1 1 -10 17  16 o 356.021 19.503  159.558   16.699  158.620   21.088  161.135   27.346  350.315 25.101  344.732 33.270  5.583008       41.67681 
1 1 1 -10 17  17 o 120.299 19.929  18.654    5.5856  15.169    6.7206  26.440    10.045  106.104 26.355  138.626 30.812  -32.52213      40.54530 
1 1 1 -10 18  1  o 496.744 21.740  302.130   26.009  350.311   37.050  255.319   36.519  532.119 28.949  452.036 33.706  80.08286       44.43121 
1 1 1 -10 18  2  o 241.919 27.006  72.941    15.504  0.0000    0.0000  72.941    15.504  ?       ?       241.919 27.006  0.000000       27.00633 
1 1 1 -10 18  3  o 467.701 22.535  268.784   25.371  284.509   40.662  258.760   32.465  475.023 35.718  455.952 29.654  19.07077       46.42341 
1 1 1 -10 18  4  o 379.315 22.155  177.149   20.200  185.018   28.543  169.253   28.593  384.123 31.042  366.567 32.651  17.55582       45.05218 
1 1 1 -10 18  5  o 315.311 22.261  122.839   16.837  122.839   16.837  0.0000    0.0000  315.311 22.261  ?       ?       0.000000       22.26089 
1 1 1 -10 18  6  o 374.475 22.401  173.442   20.160  186.572   27.973  159.252   29.080  384.654 30.368  352.981 34.567  31.67313       46.01182 
1 1 1 -10 18  7  o 324.760 14.316  128.769   11.197  129.238   15.115  128.198   16.668  323.825 19.423  321.743 21.583  2.082336       29.03535 
1 1 1 -10 18  8  o 209.098 23.731  54.917    11.768  0.0000    0.0000  54.917    11.768  ?       ?       209.098 23.731  0.000000       23.73069 
1 1 1 -10 18  9  o 230.357 15.240  65.165    8.4281  79.264    12.060  51.704    11.783  252.706 19.928  202.196 24.647  50.51024       31.69592 
1 1 1 -10 18  10 o 63.426  25.055  3.0299    5.6687  -0.0272   8.0148  6.0898    8.0186  65.246  28.095  79.456  30.228  -14.21014      41.26784 
1 1 1 -10 18  11 o 167.118 23.789  35.663    9.3273  35.663    9.3273  0.0000    0.0000  167.118 23.789  ?       ?       0.000000       23.78913 
1 1 1 -10 18  12 o 298.986 15.314  110.186   11.017  113.611   15.392  106.588   15.775  300.724 21.339  290.510 22.672  10.21390       31.13491 
1 1 1 -10 18  13 o 43.146  19.782  -3.0252   4.6663  -4.4677   6.2526  -1.2117   7.0105  48.951  22.608  58.283  25.663  -9.331791      34.20057 
1 1 1 -10 18  14 o 226.973 20.548  65.142    11.138  0.0000    0.0000  65.142    11.138  ?       ?       226.973 20.548  0.000000       20.54796 
1 1 1 -10 18  15 o 64.730  25.663  3.4084    5.9675  6.8837    6.6588  -10.7702  13.450  77.120  27.873  67.998  31.978  9.122635       42.42077 
1 1 1 -10 18  16 o 159.460 20.729  32.583    7.7914  37.995    9.8497  23.534    12.736  170.461 24.649  127.751 38.285  42.71010       45.53382 
1 1 1 -10 19  1  o 332.094 22.676  135.909   18.071  0.0000    0.0000  135.909   18.071  ?       ?       332.094 22.676  0.000000       22.67582 
1 1 1 -10 19  2  o 173.227 19.464  37.140    7.9993  34.488    11.224  39.877    11.404  164.320 29.370  177.528 27.496  -13.20808      40.23230 
1 1 1 -10 19  3  o 50.105  21.308  0.1129    4.5065  6.4505    6.3336  -6.3855   6.4135  76.875  27.253  47.410  22.229  29.46474       35.16871 
1 1 1 -10 19  4  o 442.918 28.101  245.520   29.894  245.520   29.894  0.0000    0.0000  442.918 28.101  ?       ?       0.000000       28.10090 
1 1 1 -10 19  5  o 150.207 19.060  28.104    6.7563  27.361    8.3259  29.536    11.561  146.791 24.346  150.131 32.815  -3.339966      40.86081 
1 1 1 -10 19  6  o 518.578 28.283  338.304   35.276  323.135   49.420  354.060   50.368  495.251 41.721  519.805 40.454  -24.55344      58.11326 
1 1 1 -10 19  7  o 99.783  33.594  12.211    9.5743  0.0000    0.0000  12.211    9.5743  ?       ?       99.783  33.594  0.000000       33.59358 
1 1 1 -10 19  8  o 174.696 15.960  37.695    6.6568  31.419    8.8337  45.944    10.126  157.025 24.068  191.074 22.375  -34.04955      32.86229 
1 1 1 -10 19  9  o 79.585  26.562  7.6751    5.9869  5.9813    7.4846  10.684    9.9761  77.621  29.278  95.581  34.170  -17.96001      44.99740 
1 1 1 -10 19  10 o 122.008 21.040  19.031    5.9737  12.939    7.7412  27.998    9.3924  99.405  29.862  146.170 27.628  -46.76442      40.68205 
1 1 1 -10 19  11 o 142.930 22.574  26.232    7.5313  21.333    9.0538  37.237    13.570  125.989 30.166  164.931 35.154  -38.94193      46.32280 
1 1 1 -10 19  12 o 251.867 15.016  78.372    9.0892  77.067    12.896  79.660    12.813  246.625 21.886  251.054 21.342  -4.429077      30.56881 
1 1 1 -10 19  13 o 179.812 29.636  43.210    12.417  0.0000    0.0000  43.210    12.417  ?       ?       179.812 29.636  0.000000       29.63581 
1 1 1 -10 19  14 o 291.262 17.390  106.004   12.173  102.167   19.588  108.419   15.537  277.152 29.738  291.470 22.248  -14.31775      37.13987 
1 1 1 -10 20  1  o 156.014 17.015  30.056    6.3049  43.248    8.9444  17.026    8.8890  186.761 20.156  114.668 31.259  72.09344       37.19368 
1 1 1 -10 20  2  o 213.121 15.359  55.657    7.8494  44.988    10.885  67.218    11.330  189.227 24.393  233.090 20.337  -43.86261      31.75891 
1 1 1 -10 20  3  f 70.193  27.588  3.7838    6.8424  0.0084    7.7613  16.956    14.497  64.761  27.763  118.350 41.290  -53.58898      49.75603 
1 1 1 -10 20  4  o 74.580  27.908  5.4340    6.7713  4.1987    7.4831  11.016    15.907  73.346  28.844  108.252 42.206  -34.90636      51.12038 
1 1 1 -10 20  5  f 458.793 25.969  263.931   28.647  250.526   39.988  278.064   41.058  437.612 38.233  462.181 37.108  -24.56863      53.28014 
1 1 1 -10 20  6  o 294.404 17.069  106.735   12.080  95.316    19.042  114.425   15.626  272.910 29.363  303.138 21.491  -30.22797      36.38757 
1 1 1 -10 20  7  o 100.310 32.108  12.854    8.7909  -7.6750   12.595  32.356    12.276  70.241  32.313  155.617 33.655  -85.37642      46.65598 
1 1 1 -10 20  8  o 189.007 16.735  44.297    7.5577  37.449    9.8881  53.917    11.720  170.980 24.667  205.971 24.020  -34.99062      34.43003 
1 1 1 -10 20  9  o 330.920 17.123  135.560   13.634  128.716   18.278  144.142   20.469  318.694 23.931  336.351 25.395  -17.65686      34.89397 
1 1 1 -10 20  10 o 302.978 22.722  116.202   16.499  116.202   16.499  0.0000    0.0000  302.978 22.722  ?       ?       0.000000       22.72217 
1 1 1 -10 20  11 o 106.219 25.319  14.946    6.4005  17.756    8.2816  10.780    10.086  114.630 29.691  94.643  34.290  19.98666       45.35813 
1 1 1 -10 20  12 o 297.152 20.949  111.775   14.932  0.0000    0.0000  111.775   14.932  ?       ?       297.152 20.949  0.000000       20.94851 
1 1 1 -10 20  13 o 100.253 22.726  13.244    5.3732  20.267    7.4838  5.7718    7.7193  123.321 25.959  76.410  29.509  46.91048       39.30172 
1 1 1 -10 21  1  o 663.029 27.910  550.779   44.576  547.334   62.945  554.245   63.135  648.154 40.427  652.418 40.280  -4.263733      57.06857 
1 1 1 -10 21  2  o 308.062 20.748  117.497   15.341  120.870   21.267  113.838   22.150  308.945 28.847  298.588 31.187  10.35678       42.48264 
1 1 1 -10 21  3  o 131.327 24.365  22.102    7.4407  22.102    7.4407  0.0000    0.0000  131.327 24.365  ?       ?       0.000000       24.36494 
1 1 1 -10 21  4  o 331.336 16.869  135.030   13.449  135.946   18.294  133.953   19.841  329.799 23.123  326.224 25.392  3.575592       34.34267 
1 1 1 -10 21  5  o 432.103 25.284  235.115   26.261  233.308   52.273  235.725   30.372  401.010 55.478  429.516 29.468  -28.50623      62.81850 
1 1 1 -10 21  6  o 263.079 24.300  87.579    15.260  76.815    24.735  94.192    19.389  233.499 45.514  269.575 30.317  -36.07640      54.68689 
1 1 1 -10 21  7  o 105.192 22.541  14.356    5.5523  14.745    7.3115  13.826    8.5339  105.517 28.173  102.570 31.466  2.947426       42.23532 
1 1 1 -10 21  8  o 244.846 19.923  75.155    11.675  82.581    15.777  66.165    17.359  253.443 26.160  222.445 33.350  30.99739       42.38551 
1 1 1 -10 21  9  o 335.864 23.440  143.304   18.887  143.304   18.887  0.0000    0.0000  335.864 23.440  ?       ?       0.000000       23.44013 
1 1 1 -10 21  10 o 161.399 17.963  32.781    6.8807  36.094    8.6859  27.199    11.275  167.839 21.962  140.123 33.735  27.71620       40.25405 
1 1 1 -10 21  11 o 51.606  23.173  -2.2020   6.0077  -5.4539   9.6841  -0.1674   7.6599  61.706  28.367  62.634  27.217  -0.9277115     39.31221 
1 1 1 -10 22  1  o 126.099 21.450  20.182    6.2965  22.962    8.3345  16.486    9.6105  133.141 26.857  112.304 33.160  20.83739       42.67193 
1 1 1 -10 22  2  o 125.909 25.229  20.489    7.4014  20.489    7.4014  0.0000    0.0000  125.909 25.229  ?       ?       0.000000       25.22865 
1 1 1 -10 22  3  o 394.986 23.521  195.537   22.328  214.397   31.220  175.791   31.945  407.419 31.997  364.943 36.758  42.47589       48.73315 
1 1 1 -10 22  4  o 193.566 17.510  46.530    8.0944  48.832    10.495  43.150    12.717  196.592 22.517  181.549 30.066  15.04317       37.56360 
1 1 1 -10 22  5  f 91.683  35.612  8.1941    11.291  0.0000    0.0000  8.1941    11.291  ?       ?       91.683  35.612  0.000000       35.61164 
1 1 1 -10 22  6  o 150.623 20.700  28.793    7.3286  40.214    10.578  18.251    10.163  176.424 25.580  116.112 34.051  60.31297       42.58894 
1 1 1 -10 22  7  o 285.369 20.595  102.319   14.094  102.429   19.257  102.192   20.683  280.359 28.862  278.250 31.333  2.108856       42.60026 
1 1 1 -10 22  8  o 359.341 24.239  164.980   20.905  164.980   20.905  0.0000    0.0000  359.341 24.239  ?       ?       0.000000       24.23896 
1 1 1 -10 22  9  o 74.609  26.382  6.5241    5.9321  4.9383    7.7882  8.7153    9.1549  74.629  29.402  87.461  32.505  -12.83224      43.82984 
1 1 1 -10 23  1  o 172.684 24.894  38.114    10.079  38.114    10.079  0.0000    0.0000  172.684 24.894  ?       ?       0.000000       24.89440 
1 1 1 -10 23  2  o 188.187 20.509  44.477    9.1671  42.545    12.562  46.678    13.408  180.211 29.922  188.676 30.473  -8.464401      42.70768 
1 1 1 -10 23  3  o 277.653 16.221  95.205    10.826  105.367   14.994  84.140    15.646  289.679 21.595  256.675 25.590  33.00461       33.48442 
1 1 1 -10 23  4  o 241.207 26.525  74.886    15.192  0.0000    0.0000  74.886    15.192  ?       ?       241.207 26.525  0.000000       26.52495 
1 1 1 -10 23  5  o 118.857 23.922  18.433    6.6265  22.072    8.3434  12.216    10.905  128.991 27.624  99.826  35.721  29.16521       45.15665 
1 1 1 -10 23  6  o 132.796 23.821  22.958    7.3566  26.940    9.2483  16.097    12.139  142.394 27.901  110.220 37.816  32.17368       46.99485 
1 1 1 -10 23  7  o 136.739 25.333  24.590    8.0552  24.590    8.0552  0.0000    0.0000  136.739 25.333  ?       ?       0.000000       25.33337 
1 1 1 -10 23  8  o 85.082  25.560  9.4630    5.6713  9.5468    7.2231  9.3284    9.1579  86.810  29.178  89.059  32.613  -2.248795      43.76039 
1 1 1 -10 24  1  o 155.753 20.191  30.650    7.4137  22.342    9.8751  41.380    11.223  128.704 31.934  178.619 26.856  -49.91504      41.72537 
1 1 1 -10 24  2  o 107.657 30.573  15.483    8.3165  30.068    12.645  4.3655    11.040  147.749 35.824  82.953  34.167  64.79688       49.50549 
1 1 1 -10 24  3  o 306.707 21.746  118.600   15.998  0.0000    0.0000  118.600   15.998  ?       ?       306.707 21.746  0.000000       21.74589 
1 1 1 -10 24  4  o 270.963 16.924  91.263    11.016  90.009    15.106  92.687    16.098  265.388 23.830  268.517 25.125  -3.128998      34.62860 
1 1 1 -10 24  5  o 228.884 20.938  66.343    11.442  66.909    15.166  65.595    17.432  225.544 28.487  219.662 33.967  5.881851       44.33127 
1 1 1 -10 24  6  o 278.907 19.867  97.924    13.290  97.924    13.290  0.0000    0.0000  278.907 19.867  ?       ?       0.000000       19.86656 
1 1 1 -10 25  1  o 256.695 18.457  82.271    11.362  75.151    17.368  87.598    15.023  238.353 30.910  261.975 24.019  -23.62224      39.14529 
1 1 1 -10 25  2  o 346.838 22.904  152.776   19.071  0.0000    0.0000  152.776   19.071  ?       ?       346.838 22.904  0.000000       22.90393 
1 1 1 -10 25  3  o 162.163 23.148  33.904    8.8057  24.320    11.542  47.252    13.621  131.902 35.477  187.591 31.169  -55.68848      47.22424 
1 1 1 -10 26  1  o 51.139  23.958  -6.6049   7.4262  0.0000    0.0000  -6.6049   7.4262  ?       ?       51.139  23.958  0.000000       23.95825 
1 1 1 -9  -29 10 o 76.130  33.769  -0.1902   12.356  -4.8045   21.342  2.1364    15.155  90.271  41.718  85.823  37.762  4.448227       56.27074 
1 1 1 -9  -29 11 o 216.187 20.494  60.149    10.569  49.582    12.995  80.793    18.164  190.245 29.227  240.865 32.029  -50.61958      43.36016 
1 1 1 -9  -29 12 o 194.839 27.838  51.466    12.723  59.718    15.649  35.379    21.850  206.222 32.508  143.358 50.638  62.86353       60.17476 
1 1 1 -9  -29 13 f 69.404  31.185  -1.9609   10.901  -1.9609   10.901  0.0000    0.0000  69.404  31.185  ?       ?       0.000000       31.18488 
1 1 1 -9  -29 14 o 69.606  29.484  2.3384    8.5711  0.8598    9.6784  7.7145    18.454  70.150  30.537  98.495  42.523  -28.34452      52.35162 
1 1 1 -9  -29 15 o 114.868 34.759  19.280    10.461  15.677    12.305  28.673    19.867  105.336 37.913  131.781 48.070  -26.44563      61.22239 
1 1 1 -9  -29 16 f 117.721 48.644  19.572    22.473  0.0000    0.0000  19.572    22.473  ?       ?       117.721 48.644  0.000000       48.64352 
1 1 1 -9  -29 17 o 133.580 33.478  25.932    10.774  26.579    13.108  24.587    18.914  131.872 38.672  124.253 46.612  7.618904       60.56561 
1 1 1 -9  -28 4  o 75.243  31.642  3.3187    9.7563  3.4201    9.9044  0.0060    56.636  75.832  31.885  127.917 61.646  -52.08561      69.40361 
1 1 1 -9  -28 5  o 223.700 25.739  66.344    13.648  53.721    16.736  91.400    23.580  191.901 37.469  247.762 40.842  -55.86134      55.42555 
1 1 1 -9  -28 6  o 125.362 37.500  23.247    12.227  23.247    12.227  0.0000    0.0000  125.362 37.500  ?       ?       0.000000       37.50046 
1 1 1 -9  -28 7  o 197.204 21.858  50.378    10.232  53.518    11.823  41.007    20.424  201.392 24.842  157.186 48.760  44.20575       54.72351 
1 1 1 -9  -28 8  o 149.878 32.802  31.791    11.539  37.431    14.611  22.441    18.811  158.741 38.520  122.607 46.378  36.13380       60.28864 
1 1 1 -9  -28 9  o 271.751 35.846  104.852   22.945  100.309   39.319  107.198   28.254  220.591 67.517  262.623 46.252  -42.03253      81.83990 
1 1 1 -9  -28 10 o 212.477 22.543  58.569    11.387  50.952    13.143  81.501    22.804  193.807 28.979  233.128 42.065  -39.32159      51.08055 
1 1 1 -9  -28 11 o 115.375 34.519  19.067    10.360  14.314    12.015  32.841    20.454  103.150 37.418  141.730 49.069  -38.58036      61.70792 
1 1 1 -9  -28 12 o 95.696  35.141  11.727    10.645  11.727    10.645  0.0000    0.0000  95.696  35.141  ?       ?       0.000000       35.14127 
1 1 1 -9  -28 13 o 187.543 23.027  45.883    10.208  38.165    11.970  66.459    19.544  165.968 31.014  212.442 39.562  -46.47432      50.26890 
1 1 1 -9  -28 14 o 211.368 27.317  59.855    13.614  63.145    16.198  51.941    25.125  213.005 32.528  171.384 54.216  41.62099       63.22501 
1 1 1 -9  -28 15 o 144.614 46.306  33.842    18.283  0.0000    0.0000  33.842    18.283  ?       ?       144.614 46.306  0.000000       46.30558 
1 1 1 -9  -28 16 o 173.692 29.315  41.411    11.856  47.257    14.824  31.035    19.749  181.258 35.145  137.333 48.173  43.92554       59.63028 
1 1 1 -9  -28 17 o 110.575 38.234  17.752    12.417  12.792    15.067  28.249    21.922  102.015 40.670  131.165 49.961  -29.14964      64.42135 
1 1 1 -9  -28 18 o 120.721 39.229  22.063    13.091  22.063    13.091  0.0000    0.0000  120.721 39.229  ?       ?       0.000000       39.22939 
1 1 1 -9  -28 19 o 163.659 36.114  39.499    13.886  40.587    16.965  37.288    24.169  159.641 43.044  143.624 52.916  16.01682       68.21257 
1 1 1 -9  -28 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -27 1  o 89.680  29.400  10.746    7.3448  11.554    8.8272  8.9277    13.242  93.276  32.238  93.292  37.799  -0.1539612E-01 49.67949 
1 1 1 -9  -27 2  o 110.017 35.185  17.229    10.558  42.853    20.289  7.7136    12.364  161.610 48.297  89.636  36.449  71.97374       60.50766 
1 1 1 -9  -27 3  o 188.053 25.123  46.707    11.121  46.654    13.941  46.798    18.440  182.715 32.810  173.703 43.945  9.012558       54.84229 
1 1 1 -9  -27 4  o 106.819 32.593  15.933    9.1718  12.048    10.901  25.352    16.972  97.061  35.575  129.063 44.696  -32.00215      57.12516 
1 1 1 -9  -27 5  o 255.291 23.607  84.421    14.385  84.421    14.385  0.0000    0.0000  255.291 23.607  ?       ?       0.000000       23.60702 
1 1 1 -9  -27 6  o 108.093 30.489  16.125    8.2993  22.332    10.427  5.3935    13.710  125.686 33.681  89.039  37.481  36.64783       50.39079 
1 1 1 -9  -27 7  o 101.143 30.728  13.963    8.1641  12.941    10.157  15.829    13.723  99.100  34.562  108.944 39.918  -9.843613      52.80119 
1 1 1 -9  -27 8  o 157.691 40.629  36.810    15.563  0.0000    0.0000  36.810    15.563  ?       ?       157.691 40.629  0.000000       40.62896 
1 1 1 -9  -27 9  o 147.298 23.945  28.436    8.2228  23.942    9.8268  38.931    15.017  131.449 31.398  163.796 38.610  -32.34781      49.76531 
1 1 1 -9  -27 10 o 181.852 24.861  43.282    10.629  45.837    13.132  38.429    18.100  183.699 30.694  158.015 45.178  25.68323       54.61855 
1 1 1 -9  -27 11 o 174.839 26.855  40.555    10.974  40.555    10.974  0.0000    0.0000  174.839 26.855  ?       ?       0.000000       26.85540 
1 1 1 -9  -27 12 o 81.441  32.275  6.2576    9.4345  7.4228    10.749  2.3471    19.690  86.851  34.439  96.749  42.786  -9.897614      54.92480 
1 1 1 -9  -27 13 o 268.506 24.366  93.495    15.623  96.599    18.925  86.856    27.680  268.612 29.678  234.249 50.438  34.36258       58.52122 
1 1 1 -9  -27 14 o 131.444 45.555  26.091    17.631  0.0000    0.0000  26.091    17.631  ?       ?       131.444 45.555  0.000000       45.55459 
1 1 1 -9  -27 15 o 187.447 29.769  47.583    13.022  49.080    15.586  44.123    23.696  185.967 36.017  162.071 52.788  23.89688       63.90452 
1 1 1 -9  -27 16 o 207.934 25.504  56.873    12.535  56.315    14.598  58.437    24.458  203.331 30.694  187.394 52.155  15.93758       60.51632 
1 1 1 -9  -27 17 o 97.669  38.631  10.752    13.492  10.752    13.492  0.0000    0.0000  97.669  38.631  ?       ?       0.000000       38.63115 
1 1 1 -9  -27 18 o 105.761 35.917  15.573    10.945  16.151    12.726  13.930    21.456  107.997 38.594  112.018 47.004  -4.021698      60.81870 
1 1 1 -9  -27 19 o 303.937 25.804  121.872   18.756  95.285    28.663  141.780   24.803  241.325 50.806  320.233 32.533  -78.90836      60.32970 
1 1 1 -9  -27 20 o 285.400 28.891  110.277   19.633  87.691    25.444  143.511   30.864  235.517 46.400  307.671 42.701  -72.15390      63.05798 
1 1 1 -9  -27 21 o 95.748  40.585  8.1786    16.258  7.5212    39.536  8.3124    17.836  118.827 55.543  98.217  42.095  20.61040       69.69286 
1 1 1 -9  -27 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -26 1  o 57.771  25.070  -0.0939   6.4812  7.9967    13.617  -2.4637   7.3696  93.205  38.118  56.900  25.598  36.30534       45.91556 
1 1 1 -9  -26 2  o 54.828  23.135  0.8884    5.2436  -0.0510   6.1899  3.2756    9.8672  56.716  24.557  76.254  31.928  -19.53743      40.27950 
1 1 1 -9  -26 3  o 64.007  29.601  -6.4811   10.771  -19.3049  21.135  -1.9822   12.519  80.558  38.515  75.364  33.674  5.193939       51.15994 
1 1 1 -9  -26 4  o 64.404  27.736  0.5003    7.8135  0.5003    7.8135  0.0000    0.0000  64.404  27.736  ?       ?       0.000000       27.73598 
1 1 1 -9  -26 5  o 104.093 31.633  14.734    8.6512  21.173    10.293  -0.7572   15.966  123.151 33.665  86.084  38.274  37.06710       50.97244 
1 1 1 -9  -26 6  o 115.688 31.170  18.365    8.9004  14.273    10.722  27.433    15.961  103.822 35.543  136.493 43.215  -32.67090      55.95435 
1 1 1 -9  -26 7  f 236.957 42.016  80.819    23.156  0.0000    0.0000  80.819    23.156  ?       ?       236.957 42.016  0.000000       42.01608 
1 1 1 -9  -26 8  o 159.324 28.028  33.723    10.387  33.899    12.326  33.292    19.297  156.842 33.565  148.226 47.584  8.615677       58.23063 
1 1 1 -9  -26 9  o 127.838 32.253  22.469    9.9523  19.059    11.686  31.472    18.988  117.268 36.959  144.808 47.259  -27.54008      59.99508 
1 1 1 -9  -26 10 o 184.113 26.844  44.434    11.581  44.434    11.581  0.0000    0.0000  184.113 26.844  ?       ?       0.000000       26.84362 
1 1 1 -9  -26 11 o 285.121 25.379  104.817   17.287  101.116   21.442  111.692   29.222  274.124 33.067  276.656 45.318  -2.532227      56.09930 
1 1 1 -9  -26 12 o 120.127 27.559  19.338    7.8224  20.420    8.9603  15.869    16.039  122.470 30.437  112.833 42.792  9.637070       52.51287 
1 1 1 -9  -26 13 o 122.376 44.616  20.457    17.111  0.0000    0.0000  20.457    17.111  ?       ?       122.376 44.616  0.000000       44.61586 
1 1 1 -9  -26 14 o 231.223 26.697  69.792    14.630  65.904    18.073  77.181    24.917  218.661 35.448  226.843 47.043  -8.181717      58.90313 
1 1 1 -9  -26 15 o 67.608  29.591  -0.4787   9.1961  1.0396    10.859  -4.3277   17.290  75.483  32.604  85.215  38.686  -9.732056      50.59301 
1 1 1 -9  -26 16 o 256.206 36.616  91.365    22.005  91.365    22.005  0.0000    0.0000  256.206 36.616  ?       ?       0.000000       36.61559 
1 1 1 -9  -26 17 o 286.655 24.847  106.463   17.025  111.624   17.558  25.289    69.631  293.418 25.025  151.444 71.687  141.9736       75.92976 
1 1 1 -9  -26 18 o 120.208 34.934  20.482    10.740  13.387    13.531  32.560    17.655  103.660 39.306  145.323 45.374  -41.66257      60.03157 
1 1 1 -9  -26 19 f 87.169  33.397  8.4710    9.8333  11.570    11.274  -1.3852   20.104  96.653  36.042  92.959  42.007  3.693901       55.35002 
1 1 1 -9  -26 20 o 133.658 44.556  27.527    16.847  41.779    42.830  24.919    18.324  150.469 64.870  128.079 46.245  22.38994       79.66624 
1 1 1 -9  -26 21 o 171.007 26.433  39.098    10.561  33.518    12.715  51.514    18.966  152.533 35.238  182.755 43.598  -30.22202      56.05759 
1 1 1 -9  -26 22 o 156.854 35.720  35.776    13.223  34.584    16.120  38.228    23.118  148.801 42.666  148.446 52.116  0.3552856      67.35320 
1 1 1 -9  -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -26 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -25 1  o 69.164  23.191  5.8408    4.5633  7.0829    5.1592  1.3763    9.7811  75.150  24.641  72.788  31.184  2.361984       39.74475 
1 1 1 -9  -25 2  f 52.975  22.740  0.1222    5.2195  3.7901    6.2178  -8.6294   9.6044  66.824  26.288  57.477  27.028  9.347347       37.70415 
1 1 1 -9  -25 3  o 153.120 28.059  31.131    9.9905  31.131    9.9905  0.0000    0.0000  153.120 28.059  ?       ?       0.000000       28.05917 
1 1 1 -9  -25 4  o 230.566 20.363  67.012    11.218  61.141    14.129  77.025    18.453  216.357 27.684  239.786 32.728  -23.42990      42.86639 
1 1 1 -9  -25 5  o 186.444 18.023  43.504    8.0113  46.788    9.7827  36.818    13.960  192.035 21.468  162.937 36.406  29.09718       42.26397 
1 1 1 -9  -25 6  o 140.154 39.018  27.645    13.687  0.0000    0.0000  27.645    13.687  ?       ?       140.154 39.018  0.000000       39.01807 
1 1 1 -9  -25 7  o 195.222 22.583  48.476    10.448  47.810    13.331  49.536    16.820  190.314 30.008  189.101 38.160  1.213394       48.54518 
1 1 1 -9  -25 8  o 68.157  27.380  3.3078    6.8828  4.9199    8.2379  -0.4194   12.526  76.432  30.200  78.955  34.548  -2.522888      45.88672 
1 1 1 -9  -25 9  o 165.483 31.377  36.573    12.077  36.573    12.077  0.0000    0.0000  165.483 31.377  ?       ?       0.000000       31.37740 
1 1 1 -9  -25 10 o 63.262  27.645  -0.7952   7.9979  -0.6887   9.3439  -1.0870   15.468  68.435  29.894  86.047  37.994  -17.61161      48.34426 
1 1 1 -9  -25 11 o 255.533 18.142  81.266    11.119  74.731    13.457  95.331    19.743  242.663 23.254  269.583 30.893  -26.92043      38.66637 
1 1 1 -9  -25 12 o 191.320 49.387  54.658    22.967  0.0000    0.0000  54.658    22.967  ?       ?       191.320 49.387  0.000000       49.38721 
1 1 1 -9  -25 13 o 159.282 23.965  32.663    8.9305  34.833    9.9258  23.441    20.462  163.740 25.975  131.948 48.676  31.79163       55.17302 
1 1 1 -9  -25 14 o 67.592  30.230  -2.7959   10.115  -7.6554   12.420  6.7723    17.428  68.938  31.847  100.964 42.364  -32.02640      52.99974 
1 1 1 -9  -25 15 o 136.402 32.027  25.279    10.365  26.632    11.814  20.754    21.603  138.778 35.211  127.686 49.350  11.09170       60.62407 
1 1 1 -9  -25 16 o 88.760  36.337  5.9304    12.389  5.9304    12.389  0.0000    0.0000  88.760  36.337  ?       ?       0.000000       36.33699 
1 1 1 -9  -25 17 o 98.831  35.265  12.162    10.621  21.392    13.446  -3.1528   17.319  123.640 39.722  87.215  39.238  36.42522       55.83411 
1 1 1 -9  -25 18 o 91.997  33.554  10.104    9.6793  9.8896    11.111  10.778    19.712  93.813  35.608  109.099 45.361  -15.28564      57.66731 
1 1 1 -9  -25 19 o 89.595  39.489  0.7345    16.638  0.0000    0.0000  0.7345    16.638  ?       ?       89.595  39.489  0.000000       39.48904 
1 1 1 -9  -25 20 o 98.649  33.296  12.888    9.4056  6.5080    11.255  27.662    17.127  86.240  34.882  135.707 44.915  -49.46656      56.86921 
1 1 1 -9  -25 21 o 96.568  35.986  11.487    11.235  5.6126    13.352  25.737    20.794  88.664  37.134  130.878 48.920  -42.21350      61.41713 
1 1 1 -9  -25 22 o 88.343  34.690  8.3093    10.810  8.3093    10.810  0.0000    0.0000  88.343  34.690  ?       ?       0.000000       34.68990 
1 1 1 -9  -25 23 f 88.806  34.766  8.6644    10.829  13.091    12.638  -3.5659   21.007  100.874 38.046  91.532  41.968  9.343018       56.64648 
1 1 1 -9  -25 24 o 134.230 31.938  25.587    10.199  19.932    11.538  45.791    21.809  116.556 36.723  163.677 50.319  -47.12057      62.29444 
1 1 1 -9  -25 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -25 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -25 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -24 1  o 149.243 21.453  28.434    7.5078  31.230    9.3124  23.243    12.690  154.770 25.832  129.091 38.102  25.67952       46.03318 
1 1 1 -9  -24 2  o 133.358 26.194  23.324    8.1325  23.324    8.1325  0.0000    0.0000  133.358 26.194  ?       ?       0.000000       26.19443 
1 1 1 -9  -24 3  o 358.516 20.655  160.743   17.802  167.535   21.157  144.273   32.947  363.685 24.234  321.296 43.598  42.38931       49.88060 
1 1 1 -9  -24 4  o 193.678 21.153  47.277    9.7304  52.938    12.361  38.054    15.778  203.084 25.792  165.091 40.010  37.99284       47.60271 
1 1 1 -9  -24 5  o 108.149 36.548  14.990    11.332  0.0000    0.0000  14.990    11.332  ?       ?       108.149 36.548  0.000000       36.54771 
1 1 1 -9  -24 6  o 67.301  24.973  4.5935    5.4000  0.8748    6.5852  12.227    9.4349  61.295  25.898  98.818  33.348  -37.52271      42.22342 
1 1 1 -9  -24 7  o 240.684 26.369  73.987    15.071  39.401    24.391  95.350    19.169  163.684 53.572  271.643 29.713  -107.9599      61.26026 
1 1 1 -9  -24 8  o 78.634  31.623  4.4836    9.1916  4.4836    9.1916  0.0000    0.0000  78.634  31.623  ?       ?       0.000000       31.62315 
1 1 1 -9  -24 9  o 237.480 17.594  69.845    10.015  66.698    11.999  77.073    18.186  230.480 21.824  242.974 31.763  -12.49406      38.53804 
1 1 1 -9  -24 10 o 105.230 32.712  14.433    9.1872  9.3676    10.570  30.083    18.578  93.323  34.879  146.409 46.656  -53.08624      58.25246 
1 1 1 -9  -24 11 o 209.266 44.291  61.436    21.678  0.0000    0.0000  61.436    21.678  ?       ?       209.266 44.291  0.000000       44.29057 
1 1 1 -9  -24 12 o 85.678  31.438  8.0295    8.5168  9.7281    9.5215  1.2309    19.049  92.198  33.329  98.267  42.808  -6.068840      54.25258 
1 1 1 -9  -24 13 o 204.322 25.501  53.352    12.306  59.279    16.766  46.429    18.119  211.264 34.028  182.263 42.035  29.00072       54.08192 
1 1 1 -9  -24 14 o 255.719 22.853  82.431    13.960  72.001    16.435  109.455   26.455  235.555 29.549  283.879 39.683  -48.32378      49.47578 
1 1 1 -9  -24 15 o 106.498 38.566  13.687    12.756  13.687    12.756  0.0000    0.0000  106.498 38.566  ?       ?       0.000000       38.56561 
1 1 1 -9  -24 16 o 259.633 20.027  84.296    12.457  94.988    15.761  66.504    20.332  273.627 24.105  219.558 39.823  54.06839       46.55020 
1 1 1 -9  -24 17 o 105.532 35.556  14.388    10.725  14.623    12.759  13.821    19.802  108.167 38.645  115.823 46.472  -7.656639      60.44090 
1 1 1 -9  -24 18 o 155.101 44.137  34.919    17.315  0.0000    0.0000  34.919    17.315  ?       ?       155.101 44.137  0.000000       44.13686 
1 1 1 -9  -24 19 o 169.995 32.280  39.018    12.763  31.386    15.383  55.879    22.866  147.759 41.450  192.282 49.093  -44.52269      64.25106 
1 1 1 -9  -24 20 o 104.173 33.249  14.515    9.4320  16.575    11.370  9.9679    16.891  110.790 36.592  103.949 42.477  6.840950       56.06492 
1 1 1 -9  -24 21 o 278.719 32.391  104.575   21.390  104.575   21.390  0.0000    0.0000  278.719 32.391  ?       ?       0.000000       32.39094 
1 1 1 -9  -24 22 o 199.417 24.874  51.829    11.716  45.150    13.562  71.475    23.259  181.662 32.096  217.635 45.723  -35.97330      55.86331 
1 1 1 -9  -24 23 o 84.597  33.390  7.1397    10.060  6.4960    12.207  8.5024    17.760  87.760  36.014  100.916 42.579  -13.15659      55.76727 
1 1 1 -9  -24 24 o 179.626 44.417  50.093    19.153  0.0000    0.0000  50.093    19.153  ?       ?       179.626 44.417  0.000000       44.41723 
1 1 1 -9  -24 25 o 179.777 29.397  44.249    12.318  29.693    15.655  67.911    19.960  138.025 42.668  213.507 40.198  -75.48268      58.62130 
1 1 1 -9  -24 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -24 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -24 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -23 1  o 234.915 48.317  79.334    26.487  79.334    26.487  0.0000    0.0000  234.915 48.317  ?       ?       0.000000       48.31731 
1 1 1 -9  -23 2  o 183.735 20.924  42.433    9.1163  47.036    11.546  34.815    14.856  191.778 25.574  159.026 38.997  32.75206       46.63477 
1 1 1 -9  -23 3  o 128.114 18.761  20.657    5.6309  22.581    7.1739  17.569    9.0880  132.743 23.231  115.065 31.703  17.67846       39.30379 
1 1 1 -9  -23 4  f 315.568 36.547  131.421   27.330  0.0000    0.0000  131.421   27.330  ?       ?       315.568 36.547  0.000000       36.54714 
1 1 1 -9  -23 5  o 339.830 23.894  144.844   19.478  142.958   25.538  147.468   30.117  332.604 32.206  333.625 38.073  -1.020386      49.86773 
1 1 1 -9  -23 6  o 311.456 22.426  121.141   16.750  125.130   22.640  116.317   24.896  312.303 30.412  298.033 35.285  14.26987       46.58216 
1 1 1 -9  -23 7  o 371.450 24.928  173.250   22.226  173.250   22.226  0.0000    0.0000  371.450 24.928  ?       ?       0.000000       24.92843 
1 1 1 -9  -23 8  o 326.233 23.230  133.056   18.177  121.765   23.649  149.352   28.412  307.096 32.385  338.406 35.295  -31.30991      47.90106 
1 1 1 -9  -23 9  o 314.808 19.946  122.801   15.082  119.026   17.748  132.610   28.610  308.121 24.049  316.828 38.172  -8.707245      45.11582 
1 1 1 -9  -23 10 o 108.441 44.097  9.1734    18.097  0.0000    0.0000  9.1734    18.097  ?       ?       108.441 44.097  0.000000       44.09663 
1 1 1 -9  -23 11 o 294.301 28.788  110.414   20.193  104.413   30.102  115.324   27.228  274.605 47.100  294.406 39.287  -19.80066      61.33469 
1 1 1 -9  -23 12 o 177.924 23.456  40.046    9.8302  37.004    12.126  45.876    16.789  168.161 31.011  184.081 38.993  -15.92000      49.82092 
1 1 1 -9  -23 13 o 276.772 26.301  97.033    17.363  91.742    22.076  105.616   28.116  264.099 35.524  278.485 43.219  -14.38608      55.94476 
1 1 1 -9  -23 14 o 244.918 25.016  75.866    14.584  75.866    14.584  0.0000    0.0000  244.918 25.016  ?       ?       0.000000       25.01570 
1 1 1 -9  -23 15 o 276.751 22.568  96.002    14.948  98.330    20.881  93.555    21.408  275.121 32.036  267.149 33.959  7.972748       46.68548 
1 1 1 -9  -23 16 o 152.412 28.611  30.361    10.141  29.090    11.655  34.322    20.578  147.293 33.530  155.174 49.062  -7.881393      59.42489 
1 1 1 -9  -23 17 o 301.657 33.422  119.324   23.932  0.0000    0.0000  119.324   23.932  ?       ?       301.657 33.422  0.000000       33.42180 
1 1 1 -9  -23 18 o 268.315 22.151  90.520    14.221  88.115    16.701  96.860    27.120  262.349 26.742  263.121 44.263  -0.7725525     51.71404 
1 1 1 -9  -23 19 f 455.105 26.158  263.802   28.619  192.692   40.510  334.658   40.437  368.726 46.542  504.671 33.376  -135.9446      57.27238 
1 1 1 -9  -23 20 o 122.394 35.463  20.513    11.082  20.513    11.082  0.0000    0.0000  122.394 35.463  ?       ?       0.000000       35.46316 
1 1 1 -9  -23 21 o 157.667 32.516  33.724    11.966  36.907    14.442  26.755    21.370  162.384 37.583  137.234 49.886  25.14981       62.45877 
1 1 1 -9  -23 22 o 156.338 26.470  32.140    9.6345  31.933    11.537  32.617    17.514  152.991 32.254  148.224 45.001  4.766922       55.36569 
1 1 1 -9  -23 23 o 303.449 34.249  125.557   24.653  0.0000    0.0000  125.557   24.653  ?       ?       303.449 34.249  0.000000       34.24879 
1 1 1 -9  -23 24 o 266.578 22.611  91.251    14.415  87.124    16.781  102.869   28.156  256.853 27.488  260.442 46.485  -3.589081      54.00466 
1 1 1 -9  -23 25 o 80.307  32.985  5.0533    10.251  6.4994    12.019  1.1928    19.638  87.012  35.725  94.371  42.171  -7.358528      55.26846 
1 1 1 -9  -23 26 o 273.017 20.309  95.344    13.291  83.101    16.444  118.406   22.569  248.779 27.857  292.230 32.541  -43.45087      42.83580 
1 1 1 -9  -23 27 o 96.591  37.254  11.696    12.292  11.696    12.292  0.0000    0.0000  96.591  37.254  ?       ?       0.000000       37.25366 
1 1 1 -9  -23 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -23 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -22 1  f 99.404  23.423  12.785    5.5284  13.860    7.5278  11.527    8.1455  103.078 29.024  95.758  30.931  7.320320       42.41618 
1 1 1 -9  -22 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -22 3  o 199.777 24.956  50.483    11.775  0.0000    0.0000  50.483    11.775  ?       ?       199.777 24.956  0.000000       24.95648 
1 1 1 -9  -22 4  o 142.787 19.510  25.529    6.5498  19.541    7.6157  42.542    12.837  122.834 26.463  181.332 30.399  -58.49832      40.30317 
1 1 1 -9  -22 5  o 310.400 22.821  119.908   16.982  125.739   22.270  111.807   26.251  314.715 29.661  292.029 38.145  22.68576       48.31958 
1 1 1 -9  -22 6  f 394.022 34.958  199.719   32.909  199.719   32.909  0.0000    0.0000  394.022 34.958  ?       ?       0.000000       34.95794 
1 1 1 -9  -22 7  o 274.385 17.562  92.560    11.572  85.171    13.623  111.715   21.935  261.887 21.742  296.121 31.148  -34.23468      37.98539 
1 1 1 -9  -22 8  o 183.812 22.758  42.348    9.8837  45.340    12.266  36.809    16.689  188.679 27.757  164.989 41.843  23.68987       50.21255 
1 1 1 -9  -22 9  o 147.116 39.789  28.989    14.470  0.0000    0.0000  28.989    14.470  ?       ?       147.116 39.789  0.000000       39.78894 
1 1 1 -9  -22 10 o 108.961 40.085  13.081    13.860  -4.8044   21.803  25.211    17.955  99.747  44.513  139.037 45.987  -39.28976      64.00184 
1 1 1 -9  -22 11 o 238.830 22.606  71.076    12.880  52.995    17.358  93.227    19.212  200.472 37.235  270.886 29.872  -70.41367      47.73629 
1 1 1 -9  -22 12 o 150.063 23.172  28.474    8.1250  37.307    11.421  19.424    11.561  170.399 28.788  121.896 36.464  48.50338       46.45808 
1 1 1 -9  -22 13 o 349.353 35.776  157.878   29.749  157.878   29.749  0.0000    0.0000  349.353 35.776  ?       ?       0.000000       35.77623 
1 1 1 -9  -22 14 o 412.125 19.214  209.318   19.065  211.809   25.036  205.880   29.414  411.497 25.324  402.542 30.494  8.955200       39.63771 
1 1 1 -9  -22 15 o 190.196 28.684  46.452    12.762  32.115    15.751  73.852    21.774  153.460 41.516  235.161 39.769  -81.70064      57.49074 
1 1 1 -9  -22 16 f 302.440 31.200  117.477   22.454  0.0000    0.0000  117.477   22.454  ?       ?       302.440 31.200  0.000000       31.19959 
1 1 1 -9  -22 17 o 266.901 26.039  90.206    16.566  88.855    21.240  92.305    26.469  260.355 34.651  259.664 43.778  0.6915588      55.83182 
1 1 1 -9  -22 18 o 406.442 20.513  205.209   20.064  217.311   26.267  188.259   31.087  414.507 26.385  379.815 34.270  34.69110       43.25024 
1 1 1 -9  -22 19 o 203.702 37.665  56.132    17.841  56.132    17.841  0.0000    0.0000  203.702 37.665  ?       ?       0.000000       37.66524 
1 1 1 -9  -22 20 o 255.739 20.166  81.702    12.350  78.907    15.734  86.189    19.934  248.222 26.673  255.786 33.052  -7.564316      42.47181 
1 1 1 -9  -22 21 f 208.596 25.174  55.748    12.421  34.534    16.291  85.205    19.197  155.903 42.242  254.361 31.966  -98.45818      52.97360 
1 1 1 -9  -22 22 o 90.306  32.883  9.4470    9.2906  0.8750    10.700  35.706    18.728  75.467  32.478  155.823 46.361  -80.35637      56.60573 
1 1 1 -9  -22 23 o 104.542 43.222  9.2797    17.756  24.949    49.590  6.9756    19.016  150.306 67.100  103.399 43.863  46.90676       80.16459 
1 1 1 -9  -22 24 o 63.831  28.184  -1.2723   8.5106  -9.3935   10.053  19.267    15.988  58.249  27.472  119.070 43.168  -60.82169      51.16808 
1 1 1 -9  -22 25 f 463.550 27.954  282.491   31.138  266.763   45.057  296.870   43.082  424.926 44.584  457.421 39.396  -32.49548      59.49566 
1 1 1 -9  -22 26 o 297.640 25.131  115.817   17.890  115.817   17.890  0.0000    0.0000  297.640 25.131  ?       ?       0.000000       25.13113 
1 1 1 -9  -22 27 o 92.474  32.330  11.293    8.8906  17.419    11.721  2.9939    13.643  110.218 37.170  84.092  36.433  26.12660       52.04778 
1 1 1 -9  -22 28 o 71.189  29.728  3.1941    8.5201  7.8065    9.6755  -12.7323  17.979  84.125  32.883  76.361  36.228  7.763649       48.92606 
1 1 1 -9  -22 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -22 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -21 1  o 276.510 14.958  93.559    9.9480  91.034    13.168  96.915    15.183  271.219 20.257  279.013 22.737  -7.794556      30.45195 
1 1 1 -9  -21 2  o 416.759 40.177  226.654   39.924  0.0000    0.0000  226.654   39.924  ?       ?       416.759 40.177  0.000000       40.17747 
1 1 1 -9  -21 3  o 160.716 17.888  31.981    6.8231  27.729    9.5924  36.336    9.7072  146.848 28.080  169.746 24.387  -22.89774      37.19129 
1 1 1 -9  -21 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -21 5  o 149.895 29.062  28.899    10.137  28.899    10.137  0.0000    0.0000  149.895 29.062  ?       ?       0.000000       29.06185 
1 1 1 -9  -21 6  o 359.376 24.710  160.271   21.309  185.494   27.952  125.278   32.924  384.140 30.388  307.448 45.749  76.69165       54.92143 
1 1 1 -9  -21 7  o 118.227 22.523  17.740    6.1941  18.658    7.0582  14.661    12.919  120.782 25.028  111.746 38.979  9.036072       46.32267 
1 1 1 -9  -21 8  o 124.312 27.751  19.909    8.1175  16.923    10.199  25.069    13.407  114.905 34.220  138.139 38.677  -23.23396      51.64249 
1 1 1 -9  -21 9  o 175.690 35.283  40.222    14.445  -0.0027   31.238  51.163    16.292  124.686 54.557  198.722 35.248  -74.03551      64.95358 
1 1 1 -9  -21 10 o 453.620 19.817  252.531   21.650  274.151   29.325  226.631   32.097  469.963 25.947  424.350 31.556  45.61310       40.85344 
1 1 1 -9  -21 11 o 246.668 19.375  74.941    11.446  62.912    16.708  85.577    15.711  221.939 32.115  261.987 25.149  -40.04794      40.79042 
1 1 1 -9  -21 12 o 200.586 26.046  50.617    12.315  50.617    12.315  0.0000    0.0000  200.586 26.046  ?       ?       0.000000       26.04576 
1 1 1 -9  -21 13 o 213.073 23.115  56.594    11.700  58.872    16.256  54.144    16.854  214.241 32.443  204.147 35.483  10.09418       48.07887 
1 1 1 -9  -21 14 o 256.832 19.567  81.351    12.041  74.248    15.264  93.055    19.594  243.162 26.426  270.900 30.488  -27.73863      40.34638 
1 1 1 -9  -21 15 o 319.970 41.584  134.684   31.364  0.0000    0.0000  134.684   31.364  ?       ?       319.970 41.584  0.000000       41.58438 
1 1 1 -9  -21 16 o 81.616  30.964  6.3002    8.3999  10.462    10.229  -2.3167   14.719  96.510  34.589  84.439  37.182  12.07103       50.78286 
1 1 1 -9  -21 17 o 412.845 28.114  214.746   27.854  199.982   35.072  239.966   45.838  392.033 37.513  422.672 45.643  -30.63892      59.08057 
1 1 1 -9  -21 18 o 272.681 25.086  93.505    16.329  93.505    16.329  0.0000    0.0000  272.681 25.086  ?       ?       0.000000       25.08571 
1 1 1 -9  -21 19 o 335.875 34.840  147.077   27.841  147.077   27.841  0.0000    0.0000  335.875 34.840  ?       ?       0.000000       34.83957 
1 1 1 -9  -21 20 o 370.608 23.910  172.472   21.279  161.855   25.450  197.133   38.789  355.099 29.966  380.781 42.942  -25.68234      52.36371 
1 1 1 -9  -21 21 o 75.401  31.235  2.8546    9.2977  6.5672    11.698  -3.5135   15.321  89.543  35.790  83.265  37.225  6.277779       51.63919 
1 1 1 -9  -21 22 o 253.164 34.157  85.136    20.345  0.0000    0.0000  85.136    20.345  ?       ?       253.164 34.157  0.000000       34.15731 
1 1 1 -9  -21 23 o 73.724  30.859  2.3843    9.2128  -4.0355   11.465  14.087    15.479  70.469  31.795  110.246 41.984  -39.77647      52.66466 
1 1 1 -9  -21 24 o 193.167 26.428  48.548    12.002  47.200    12.120  116.501   86.036  190.036 27.192  207.133 90.590  -17.09689      94.58263 
1 1 1 -9  -21 25 o 365.528 42.876  191.657   37.118  191.657   37.118  0.0000    0.0000  365.528 42.876  ?       ?       0.000000       42.87578 
1 1 1 -9  -21 26 o 324.186 22.193  134.262   17.265  188.325   21.425  34.134    29.157  383.135 23.273  145.554 57.027  237.5811       61.59279 
1 1 1 -9  -21 27 o 286.655 23.109  106.256   15.858  79.248    22.805  131.540   22.065  230.104 42.621  312.724 29.577  -82.62044      51.87791 
1 1 1 -9  -21 28 o 120.556 43.165  21.889    15.927  0.0000    0.0000  21.889    15.927  ?       ?       120.556 43.165  0.000000       43.16532 
1 1 1 -9  -21 29 o 71.617  30.076  3.0721    8.7953  -3.9947   10.528  19.396    16.002  65.259  29.843  114.352 42.878  -49.09232      52.24112 
1 1 1 -9  -21 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -21 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -20 1  o 193.640 33.510  48.389    15.099  0.0000    0.0000  48.389    15.099  ?       ?       193.640 33.510  0.000000       33.50987 
1 1 1 -9  -20 2  o 360.113 22.789  160.105   19.711  158.561   26.045  162.175   30.156  355.198 30.672  356.924 35.465  -1.726044      46.88866 
1 1 1 -9  -20 3  o 295.775 16.824  106.977   11.964  98.406    16.848  115.695   16.992  281.419 25.059  305.909 23.180  -24.49036      34.13623 
1 1 1 -9  -20 4  o 279.799 20.532  96.329    13.773  96.329    13.773  0.0000    0.0000  279.799 20.532  ?       ?       0.000000       20.53196 
1 1 1 -9  -20 5  o 165.965 30.690  35.256    11.844  35.256    11.844  0.0000    0.0000  165.965 30.690  ?       ?       0.000000       30.68977 
1 1 1 -9  -20 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -20 7  o 154.432 19.183  29.547    6.9983  33.091    8.1065  19.177    13.866  163.158 21.072  124.230 40.375  38.92793       45.54271 
1 1 1 -9  -20 8  o 232.610 34.824  69.051    18.956  0.0000    0.0000  69.051    18.956  ?       ?       232.610 34.824  0.000000       34.82435 
1 1 1 -9  -20 9  o 346.908 19.861  147.495   16.565  153.262   20.359  136.202   28.491  352.418 24.073  327.420 36.673  24.99759       43.86823 
1 1 1 -9  -20 10 o 164.120 21.538  33.519    8.3280  39.667    11.931  27.678    11.630  176.874 28.940  146.106 33.664  30.76779       44.39348 
1 1 1 -9  -20 11 o 112.164 33.238  15.990    9.6412  15.990    9.6412  0.0000    0.0000  112.164 33.238  ?       ?       0.000000       33.23769 
1 1 1 -9  -20 12 o 249.042 18.188  76.064    10.860  81.033    12.939  64.220    19.976  256.412 21.088  222.568 38.574  33.84442       43.96183 
1 1 1 -9  -20 13 o 239.576 19.248  70.587    11.039  73.781    16.294  67.877    15.009  242.433 28.375  232.768 27.222  9.665527       39.32145 
1 1 1 -9  -20 14 f 469.650 41.273  284.095   46.322  0.0000    0.0000  284.095   46.322  ?       ?       469.650 41.273  0.000000       41.27336 
1 1 1 -9  -20 15 o 302.279 21.785  112.799   15.792  96.817    22.845  127.425   21.854  274.997 35.217  318.869 28.695  -43.87268      45.42687 
1 1 1 -9  -20 16 o 162.888 26.003  33.628    9.8820  36.403    11.556  26.078    19.062  168.577 29.466  142.471 47.392  26.10593       55.80595 
1 1 1 -9  -20 17 o 580.185 29.519  422.272   41.212  378.556   58.242  466.108   58.323  535.637 45.468  599.829 40.512  -64.19159      60.89801 
1 1 1 -9  -20 18 o 142.307 31.125  26.428    10.395  26.428    10.395  0.0000    0.0000  142.307 31.125  ?       ?       0.000000       31.12517 
1 1 1 -9  -20 19 o 318.883 21.810  126.201   16.690  100.383   24.597  148.230   22.720  276.683 37.811  342.942 27.677  -66.25946      46.85797 
1 1 1 -9  -20 20 o 147.661 25.131  27.908    8.6383  31.747    10.284  18.708    15.921  156.665 28.227  122.709 43.236  33.95554       51.63423 
1 1 1 -9  -20 21 o 119.206 45.232  16.034    17.926  0.0000    0.0000  16.034    17.926  ?       ?       119.206 45.232  0.000000       45.23184 
1 1 1 -9  -20 22 o 255.389 21.050  81.564    12.864  84.156    14.938  74.125    25.303  257.997 24.267  228.244 47.468  29.75298       53.31168 
1 1 1 -9  -20 23 o 212.021 24.032  57.167    12.085  48.444    16.397  67.538    17.879  188.444 37.362  225.417 33.903  -36.97311      50.45084 
1 1 1 -9  -20 24 o 349.354 27.577  157.093   23.071  157.093   23.071  0.0000    0.0000  349.354 27.577  ?       ?       0.000000       27.57716 
1 1 1 -9  -20 25 o 221.892 25.158  63.436    13.240  124.176   21.757  27.715    16.684  307.810 29.643  138.437 44.225  169.3728       53.24100 
1 1 1 -9  -20 26 o 125.709 27.721  21.210    8.1865  14.378    9.7685  37.328    15.005  103.617 33.902  161.337 38.965  -57.72050      51.64952 
1 1 1 -9  -20 27 o 84.094  37.257  -0.1415   14.996  0.0000    0.0000  -0.1415   14.996  ?       ?       84.094  37.257  0.000000       37.25720 
1 1 1 -9  -20 28 o 181.007 26.853  43.805    11.379  51.892    13.797  26.598    20.125  194.810 30.321  130.699 48.263  64.11151       56.99754 
1 1 1 -9  -20 29 o 284.293 21.446  104.254   14.611  98.237    16.979  121.422   28.680  271.715 26.209  281.287 43.647  -9.572296      50.91128 
1 1 1 -9  -20 30 o 102.904 35.353  15.141    10.610  15.141    10.610  0.0000    0.0000  102.904 35.353  ?       ?       0.000000       35.35284 
1 1 1 -9  -20 31 o 121.906 59.490  8.0478    57.240  8.0478    57.240  0.0000    0.0000  121.906 59.490  ?       ?       0.000000       59.49018 
1 1 1 -9  -20 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -19 1  o 242.186 19.548  72.096    11.332  76.267    14.564  65.695    18.042  247.858 24.665  227.011 33.961  20.84691       41.97286 
1 1 1 -9  -19 2  o 192.872 16.552  45.591    7.6326  39.125    10.569  52.638    11.034  176.636 25.523  206.112 22.542  -29.47597      34.05282 
1 1 1 -9  -19 3  o 742.649 36.746  692.295   65.679  701.006   75.821  666.111   131.455 742.581 42.470  680.072 81.699  62.50916       92.07801 
1 1 1 -9  -19 4  o 79.952  28.686  6.7404    7.0379  6.7404    7.0379  0.0000    0.0000  79.952  28.686  ?       ?       0.000000       28.68607 
1 1 1 -9  -19 5  o 695.927 34.620  603.947   57.984  582.916   79.372  628.018   84.913  672.853 49.201  697.083 50.804  -24.22998      70.72388 
1 1 1 -9  -19 6  o 106.357 23.347  14.368    5.8302  8.9923    6.6163  33.042    12.332  86.525  27.871  160.527 32.925  -74.00288      43.13733 
1 1 1 -9  -19 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -19 8  o 288.493 23.997  102.554   16.563  114.946   22.180  86.933    24.902  303.668 30.674  260.305 40.979  43.36276       51.18768 
1 1 1 -9  -19 9  o 264.237 17.744  85.308    11.254  93.181    13.469  67.104    20.482  275.700 20.379  228.878 38.427  46.82240       43.49662 
1 1 1 -9  -19 10 o 518.414 38.382  337.980   47.698  337.980   47.698  0.0000    0.0000  518.414 38.382  ?       ?       0.000000       38.38232 
1 1 1 -9  -19 11 o 410.849 19.391  206.167   19.180  254.703   26.169  149.834   28.193  455.427 23.884  345.619 34.237  109.8086       41.74495 
1 1 1 -9  -19 12 o 277.428 23.877  94.975    15.837  93.974    20.312  96.528    25.290  273.845 31.284  274.812 39.231  -0.9670105     50.17687 
1 1 1 -9  -19 13 o 528.600 35.157  350.234   44.612  0.0000    0.0000  350.234   44.612  ?       ?       528.600 35.157  0.000000       35.15749 
1 1 1 -9  -19 14 o 149.234 23.317  27.932    8.1262  24.315    9.1255  41.784    17.860  137.913 28.355  178.107 42.189  -40.19380      50.83277 
1 1 1 -9  -19 15 o 480.390 24.468  284.493   28.283  287.655   41.284  281.696   38.827  477.308 36.094  473.369 34.205  3.938751       49.72663 
1 1 1 -9  -19 16 o 707.983 33.882  629.738   57.745  598.217   76.217  672.212   88.475  678.055 46.847  713.367 51.723  -35.31213      69.78508 
1 1 1 -9  -19 17 o 233.420 72.196  80.598    44.814  80.598    44.814  0.0000    0.0000  233.420 72.196  ?       ?       0.000000       72.19646 
1 1 1 -9  -19 18 o 155.695 24.139  30.584    8.7800  28.230    10.638  35.613    15.548  147.650 30.841  163.676 39.749  -16.02588      50.31042 
1 1 1 -9  -19 19 o 199.614 26.200  50.277    12.322  58.326    15.154  34.570    21.169  213.818 30.195  159.784 49.653  54.03442       58.11332 
1 1 1 -9  -19 20 o 266.487 31.332  90.753    19.773  0.0000    0.0000  90.753    19.773  ?       ?       266.487 31.332  0.000000       31.33247 
1 1 1 -9  -19 21 o 258.216 22.311  83.166    13.772  64.019    19.675  101.564   19.286  219.304 38.568  282.732 28.649  -63.42839      48.04396 
1 1 1 -9  -19 22 o 68.071  28.447  1.6520    7.8101  5.2676    9.0394  -8.9954   15.512  80.316  31.666  78.025  35.881  2.291451       47.85590 
1 1 1 -9  -19 23 o 254.629 34.149  85.436    20.464  85.436    20.464  0.0000    0.0000  254.629 34.149  ?       ?       0.000000       34.14928 
1 1 1 -9  -19 24 o 235.941 25.106  70.960    14.081  94.329    19.250  44.062    20.652  269.428 30.108  173.842 47.750  95.58606       56.44992 
1 1 1 -9  -19 25 o 254.040 20.368  80.980    12.387  83.903    14.594  73.445    23.431  256.861 23.805  226.755 44.390  30.10625       50.36966 
1 1 1 -9  -19 26 o 120.924 45.182  19.068    17.734  0.0000    0.0000  19.068    17.734  ?       ?       120.924 45.182  0.000000       45.18179 
1 1 1 -9  -19 27 o 242.797 20.546  74.685    11.930  73.673    13.558  78.158    25.112  239.249 23.788  227.474 47.272  11.77527       52.92005 
1 1 1 -9  -19 28 o 234.217 22.684  70.707    12.666  51.822    17.162  93.300    18.772  189.019 38.906  263.351 30.063  -74.33183      49.16777 
1 1 1 -9  -19 29 o 64.518  26.866  2.2769    6.9298  3.9713    7.7190  -4.7612   15.732  71.031  28.831  79.243  36.328  -8.211533      46.37794 
1 1 1 -9  -19 30 o 263.984 37.161  101.635   23.029  101.635   23.029  0.0000    0.0000  263.984 37.161  ?       ?       0.000000       37.16108 
1 1 1 -9  -19 31 o 101.457 31.958  14.794    8.7387  20.761    9.9400  -5.5132   18.337  118.650 33.332  82.320  38.260  36.32995       50.74284 
1 1 1 -9  -19 32 o 135.375 48.731  33.414    20.329  0.0000    0.0000  33.414    20.329  ?       ?       135.375 48.731  0.000000       48.73138 
1 1 1 -9  -18 1  o 210.091 16.261  53.942    8.1837  66.559    11.239  39.703    11.939  232.801 20.197  177.406 28.868  55.39403       35.23172 
1 1 1 -9  -18 2  o 455.486 22.131  253.858   24.264  245.760   31.098  266.459   38.792  445.981 29.041  462.085 35.034  -16.10419      45.50513 
1 1 1 -9  -18 3  o 517.554 41.797  337.708   51.781  337.708   51.781  0.0000    0.0000  517.554 41.797  ?       ?       0.000000       41.79673 
1 1 1 -9  -18 4  o 208.811 16.516  53.263    8.2583  42.326    11.830  63.659    11.533  183.858 27.495  227.594 21.235  -43.73654      34.74045 
1 1 1 -9  -18 5  o 75.151  23.903  6.7742    4.8781  11.017    5.8465  -2.9455   8.8496  93.372  25.308  64.403  28.572  28.96927       38.16912 
1 1 1 -9  -18 6  o 717.608 43.576  647.805   75.139  0.0000    0.0000  647.805   75.139  ?       ?       717.608 43.576  0.000000       43.57636 
1 1 1 -9  -18 7  o 413.210 21.455  208.574   21.330  225.544   31.547  194.283   28.951  427.120 30.800  396.360 30.488  30.76031       43.33823 
1 1 1 -9  -18 8  o 145.449 17.846  26.080    6.1353  24.548    7.7133  28.718    10.123  139.950 23.672  150.552 28.903  -10.60172      37.35961 
1 1 1 -9  -18 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -18 10 o 95.634  28.626  11.359    7.1234  13.926    8.9528  6.9303    11.760  105.906 32.179  93.262  36.310  12.64327       48.51665 
1 1 1 -9  -18 11 o 589.951 22.917  425.451   32.578  402.169   43.340  455.691   49.395  570.344 31.599  606.157 33.888  -35.81329      46.33479 
1 1 1 -9  -18 12 o 100.263 40.273  6.4655    14.889  0.0000    0.0000  6.4655    14.889  ?       ?       100.263 40.273  0.000000       40.27340 
1 1 1 -9  -18 13 o 216.847 28.460  58.747    14.540  95.925    42.835  53.905    15.458  263.679 67.125  206.641 32.021  57.03838       74.37106 
1 1 1 -9  -18 14 o 79.270  28.849  6.3954    7.1500  11.397    8.0815  -11.6281  15.341  96.776  30.764  76.548  35.374  20.22778       46.88015 
1 1 1 -9  -18 15 o 382.131 19.328  178.430   17.774  179.566   23.501  176.912   27.167  381.602 25.658  377.284 30.074  4.318451       39.53238 
1 1 1 -9  -18 16 o 72.974  32.204  -2.8357   11.099  -2.8357   11.099  0.0000    0.0000  72.974  32.204  ?       ?       0.000000       32.20396 
1 1 1 -9  -18 17 o 428.476 21.202  225.229   21.864  207.049   29.838  246.312   32.131  407.250 30.571  444.579 30.114  -37.32904      42.91196 
1 1 1 -9  -18 18 o 280.775 23.029  97.497    15.474  74.453    21.466  122.422   22.325  239.864 38.361  312.406 29.967  -72.54222      48.67806 
1 1 1 -9  -18 19 o 511.279 44.296  340.803   54.137  0.0000    0.0000  340.803   54.137  ?       ?       511.279 44.296  0.000000       44.29563 
1 1 1 -9  -18 20 o 336.453 26.412  141.386   21.282  138.161   28.275  145.602   32.326  327.774 36.341  333.909 40.956  -6.135345      54.75479 
1 1 1 -9  -18 21 o 456.828 21.784  257.999   23.956  221.517   32.982  298.738   34.853  416.852 33.043  486.754 29.801  -69.90302      44.49657 
1 1 1 -9  -18 22 o 105.518 35.746  13.685    10.841  13.685    10.841  0.0000    0.0000  105.518 35.746  ?       ?       0.000000       35.74621 
1 1 1 -9  -18 23 o 63.270  27.693  -1.1783   8.0538  -0.5460   8.1100  -46.3060  68.515  64.689  28.058  141.699 68.164  -77.00954      73.71341 
1 1 1 -9  -18 24 o 394.318 26.146  197.050   24.750  252.971   38.762  158.556   32.160  436.862 37.102  343.296 39.523  93.56610       54.20953 
1 1 1 -9  -18 25 o 219.152 18.900  59.920    9.9020  62.518    12.191  54.882    16.976  222.168 23.064  201.329 36.258  20.83894       42.97206 
1 1 1 -9  -18 26 o 276.715 29.670  100.080   19.512  69.316    57.720  104.049   20.732  189.197 78.046  281.195 31.056  -91.99852      83.99800 
1 1 1 -9  -18 27 o 65.414  27.018  2.2855    6.9285  -3.5075   7.8509  22.686    14.733  57.594  26.116  126.590 41.647  -68.99537      49.15794 
1 1 1 -9  -18 28 o 176.877 20.015  39.820    8.3970  38.428    9.8483  43.525    16.071  171.610 24.462  173.448 39.292  -1.838730      46.28471 
1 1 1 -9  -18 29 o 160.060 33.196  35.999    12.407  35.999    12.407  0.0000    0.0000  160.060 33.196  ?       ?       0.000000       33.19644 
1 1 1 -9  -18 30 o 281.045 19.458  100.720   13.121  102.629   16.516  97.454    21.605  279.200 24.758  261.647 35.087  17.55319       42.94249 
1 1 1 -9  -18 31 o 117.343 31.714  19.835    9.1964  14.632    11.579  28.726    15.136  102.005 36.770  134.284 42.026  -32.27932      55.84048 
1 1 1 -9  -18 32 o 82.579  36.654  2.0589    14.582  0.0000    0.0000  2.0589    14.582  ?       ?       82.579  36.654  0.000000       36.65439 
1 1 1 -9  -18 33 o 153.537 27.799  32.995    9.9251  42.079    12.426  16.988    16.495  170.850 31.278  106.968 42.584  63.88180       52.83648 
1 1 1 -9  -17 1  o 263.308 20.904  84.937    13.179  88.446    17.141  79.864    20.612  267.467 26.911  251.989 34.809  15.47824       43.99879 
1 1 1 -9  -17 2  o 535.964 34.277  355.896   44.120  355.896   44.120  0.0000    0.0000  535.964 34.277  ?       ?       0.000000       34.27696 
1 1 1 -9  -17 3  o 1136.77 46.273  1624.14   126.728 1579.38   219.833 1646.42   155.092 1071.12 85.726  1133.21 56.871  -62.09119      102.8749 
1 1 1 -9  -17 4  o 309.740 17.627  116.830   13.127  113.713   15.909  123.480   23.235  304.865 21.758  315.694 30.880  -10.82986      37.77485 
1 1 1 -9  -17 5  o 302.787 34.020  114.268   24.439  0.0000    0.0000  114.268   24.439  ?       ?       302.787 34.020  0.000000       34.02018 
1 1 1 -9  -17 6  o 484.245 26.787  287.483   31.194  310.458   45.916  267.791   42.510  499.334 38.383  463.578 38.325  35.75604       54.24068 
1 1 1 -9  -17 7  o 398.064 20.582  193.202   19.712  214.538   24.962  157.850   32.131  418.604 24.811  355.244 38.057  63.36014       45.43048 
1 1 1 -9  -17 8  o 375.221 30.905  173.925   27.748  173.925   27.748  0.0000    0.0000  375.221 30.905  ?       ?       0.000000       30.90518 
1 1 1 -9  -17 9  o 83.388  26.422  8.3666    5.9652  4.6773    7.8822  13.312    9.1258  76.877  29.783  104.364 32.628  -27.48699      44.17698 
1 1 1 -9  -17 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -17 11 o 210.620 20.263  54.444    10.176  52.290    14.539  56.512    14.248  204.272 30.406  212.982 28.419  -8.710281      41.61964 
1 1 1 -9  -17 12 o 620.855 46.833  487.288   69.680  0.0000    0.0000  487.288   69.680  ?       ?       620.855 46.833  0.000000       46.83292 
1 1 1 -9  -17 13 o 120.130 25.096  18.281    7.0434  27.385    9.1216  4.8380    11.085  147.409 26.610  87.063  34.825  60.34607       43.82761 
1 1 1 -9  -17 14 o 339.175 19.953  140.500   16.266  152.914   19.658  113.538   28.970  353.193 23.182  298.888 41.246  54.30429       47.31380 
1 1 1 -9  -17 15 o 360.243 34.769  162.238   29.864  162.238   29.864  0.0000    0.0000  360.243 34.769  ?       ?       0.000000       34.76871 
1 1 1 -9  -17 16 o 54.332  23.533  -0.7240   5.6886  0.5280    6.3977  -5.4509   12.431  60.616  25.565  74.109  33.301  -13.49281      41.98185 
1 1 1 -9  -17 17 o 177.488 22.855  39.156    9.5664  34.969    11.878  46.886    16.139  165.655 30.835  190.899 36.345  -25.24348      47.66258 
1 1 1 -9  -17 18 o 330.052 28.872  135.647   22.774  0.0000    0.0000  135.647   22.774  ?       ?       330.052 28.872  0.000000       28.87163 
1 1 1 -9  -17 19 o 213.443 22.703  56.520    11.520  60.919    15.793  51.517    16.840  219.374 30.656  199.587 36.284  19.78654       47.50085 
1 1 1 -9  -17 20 o 418.012 22.625  215.495   22.748  204.913   27.629  237.761   40.077  405.111 28.430  430.444 38.988  -25.33282      48.25331 
1 1 1 -9  -17 21 o 85.845  31.257  7.7892    8.3948  1.2486    9.8069  25.724    16.239  74.917  31.626  139.981 43.487  -65.06404      53.77163 
1 1 1 -9  -17 22 o 73.160  29.420  3.4694    7.9552  3.4694    7.9552  0.0000    0.0000  73.160  29.420  ?       ?       0.000000       29.42034 
1 1 1 -9  -17 23 o 278.507 25.842  97.681    17.178  145.145   23.483  43.055    25.193  338.195 29.042  173.732 54.195  164.4632       61.48625 
1 1 1 -9  -17 24 o 112.055 27.103  16.434    7.2512  17.367    8.5001  13.938    13.897  114.703 30.262  109.572 40.166  5.130791       50.29063 
1 1 1 -9  -17 25 o 137.771 40.235  26.212    14.215  0.0000    0.0000  26.212    14.215  ?       ?       137.771 40.235  0.000000       40.23495 
1 1 1 -9  -17 26 f 256.804 17.929  81.955    11.046  79.298    13.896  86.517    18.206  250.161 23.276  257.629 29.821  -7.467926      37.82933 
1 1 1 -9  -17 27 o 111.592 30.137  16.788    8.3083  10.016    10.082  31.119    14.666  92.904  34.186  147.739 40.101  -54.83500      52.69515 
1 1 1 -9  -17 28 o 216.661 22.177  59.968    11.437  59.968    11.437  0.0000    0.0000  216.661 22.177  ?       ?       0.000000       22.17683 
1 1 1 -9  -17 29 o 243.779 25.735  77.836    14.918  86.771    18.846  62.845    24.410  252.746 31.573  197.093 50.935  55.65277       59.92700 
1 1 1 -9  -17 30 o 158.491 25.242  33.456    9.3348  32.299    10.782  36.918    18.656  152.649 30.325  150.991 46.561  1.657593       55.56561 
1 1 1 -9  -17 31 o 194.515 46.817  61.760    21.719  0.0000    0.0000  61.760    21.719  ?       ?       194.515 46.817  0.000000       46.81715 
1 1 1 -9  -17 32 o 93.448  30.710  12.253    8.0119  12.569    8.9838  11.029    17.710  94.669  32.530  99.993  42.370  -5.323799      53.41744 
1 1 1 -9  -17 33 o 219.253 18.996  62.115    9.9561  72.508    11.982  38.931    17.895  235.012 21.350  149.707 45.496  85.30524       50.25670 
1 1 1 -9  -16 1  o 563.023 32.771  390.939   44.353  390.939   44.353  0.0000    0.0000  563.023 32.771  ?       ?       0.000000       32.77135 
1 1 1 -9  -16 2  o 697.054 36.469  601.002   61.158  600.917   84.335  601.096   88.820  689.145 51.052  687.422 53.951  1.722961       74.27622 
1 1 1 -9  -16 3  o 937.882 38.408  1088.92   86.783  1109.91   122.139 1067.51   123.328 935.393 54.319  915.878 56.044  19.51489       78.04813 
1 1 1 -9  -16 4  o 75.643  29.337  4.4694    7.6540  0.0000    0.0000  4.4694    7.6540  ?       ?       75.643  29.337  0.000000       29.33700 
1 1 1 -9  -16 5  o 510.405 19.711  316.866   24.243  337.036   33.327  294.196   35.332  524.876 26.384  489.310 30.054  35.56580       39.99211 
1 1 1 -9  -16 6  o 412.714 20.074  207.398   19.942  211.623   30.104  204.093   26.620  414.661 30.280  407.944 27.184  6.716949       40.69234 
1 1 1 -9  -16 7  o 600.446 38.414  447.027   55.393  447.027   55.393  0.0000    0.0000  600.446 38.414  ?       ?       0.000000       38.41374 
1 1 1 -9  -16 8  o 626.666 30.802  482.300   46.458  475.292   56.358  497.162   82.067  619.389 37.870  624.874 54.959  -5.484985      66.74313 
1 1 1 -9  -16 9  o 580.002 33.905  414.908   47.269  444.888   64.881  380.994   69.005  595.711 45.456  547.437 52.869  48.27338       69.72364 
1 1 1 -9  -16 10 o 619.917 24.243  469.046   36.214  478.372   55.589  462.169   47.731  621.476 37.220  612.720 32.382  8.756104       49.33528 
1 1 1 -9  -16 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -16 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -16 13 o 681.651 29.147  570.412   47.855  539.649   63.899  609.703   72.216  657.925 40.424  697.995 43.064  -40.07037      59.06478 
1 1 1 -9  -16 14 o 253.742 28.332  79.821    17.060  79.821    17.060  0.0000    0.0000  253.742 28.332  ?       ?       0.000000       28.33240 
1 1 1 -9  -16 15 o 71.244  25.188  5.4166    5.4071  0.3653    6.3100  19.378    10.490  59.918  25.335  123.378 34.088  -63.46025      42.47191 
1 1 1 -9  -16 16 o 599.362 37.996  448.520   54.697  360.907   75.256  546.633   79.638  524.127 60.588  653.590 50.870  -129.4632      79.11174 
1 1 1 -9  -16 17 o 102.446 38.408  10.091    12.838  0.0000    0.0000  10.091    12.838  ?       ?       102.446 38.408  0.000000       38.40763 
1 1 1 -9  -16 18 o 425.207 22.463  221.633   22.978  239.169   36.194  209.794   29.740  437.301 34.564  411.139 30.172  26.16208       45.88026 
1 1 1 -9  -16 19 o 306.849 18.229  115.128   13.443  107.761   17.571  125.530   20.877  295.193 24.886  317.964 27.466  -22.77087      37.06345 
1 1 1 -9  -16 20 f 158.510 25.160  31.663    9.3069  31.446    12.131  31.973    14.510  155.873 33.251  156.030 38.707  -0.1567841     51.02809 
1 1 1 -9  -16 21 o 202.577 22.984  51.110    11.042  51.110    11.042  0.0000    0.0000  202.577 22.984  ?       ?       0.000000       22.98385 
1 1 1 -9  -16 22 o 103.634 29.856  13.776    7.8758  25.443    10.231  -3.1961   12.339  139.822 31.110  76.135  33.760  63.68709       45.90845 
1 1 1 -9  -16 23 o 485.641 27.314  295.675   31.896  323.002   41.140  254.499   50.500  502.520 34.112  432.993 49.179  69.52673       59.85191 
1 1 1 -9  -16 24 o 422.177 45.173  241.191   45.327  0.0000    0.0000  241.191   45.327  ?       ?       422.177 45.173  0.000000       45.17309 
1 1 1 -9  -16 25 o 74.001  27.893  5.3657    6.7902  7.7681    7.5540  -4.7452   15.497  83.031  29.728  82.518  37.121  0.5131607      47.55748 
1 1 1 -9  -16 26 o 49.392  22.976  -5.4911   6.6350  -2.6921   7.3027  -18.7324  15.884  57.080  25.596  69.494  33.269  -12.41344      41.97582 
1 1 1 -9  -16 27 o 132.348 22.607  22.565    6.9642  22.565    6.9642  0.0000    0.0000  132.348 22.607  ?       ?       0.000000       22.60707 
1 1 1 -9  -16 28 o 114.488 26.836  17.498    7.2875  15.463    8.4813  23.238    14.246  106.912 31.037  127.938 40.865  -21.02518      51.31536 
1 1 1 -9  -16 29 o 65.837  24.748  4.4429    5.3373  2.8162    5.8601  12.358    12.927  62.620  25.227  101.178 38.406  -38.55770      45.94971 
1 1 1 -9  -16 30 o 121.258 41.538  21.712    14.645  0.0000    0.0000  21.712    14.645  ?       ?       121.258 41.538  0.000000       41.53825 
1 1 1 -9  -16 31 o 117.037 28.786  19.094    8.0766  17.240    9.7654  23.109    14.368  109.573 33.669  122.965 41.151  -13.39220      53.16908 
1 1 1 -9  -16 32 o 48.966  22.685  -4.2187   6.3682  -4.2088   6.9582  -4.2700   15.803  51.595  23.836  78.517  36.147  -26.92222      43.29846 
1 1 1 -9  -16 33 o 120.430 33.224  21.639    9.9734  21.639    9.9734  0.0000    0.0000  120.430 33.224  ?       ?       0.000000       33.22375 
1 1 1 -9  -15 1  o 294.053 16.895  105.173   11.943  106.272   14.187  102.499   22.129  295.141 20.029  287.356 32.466  7.785156       38.14764 
1 1 1 -9  -15 2  o 464.409 25.577  263.652   28.566  269.555   39.139  256.924   41.787  467.086 34.962  454.869 38.411  12.21686       51.93961 
1 1 1 -9  -15 3  o 337.437 33.507  140.998   26.936  0.0000    0.0000  140.998   26.936  ?       ?       337.437 33.507  0.000000       33.50679 
1 1 1 -9  -15 4  o 283.645 19.814  98.134    13.483  96.405    17.771  100.479   20.698  279.957 26.613  285.040 30.553  -5.083038      40.51865 
1 1 1 -9  -15 5  o 273.143 19.243  90.976    12.608  95.303    17.037  85.737    18.746  278.540 25.622  263.181 30.041  15.35852       39.48359 
1 1 1 -9  -15 6  o 258.285 15.914  81.121    9.8754  84.929    11.876  72.587    17.778  263.934 18.760  241.643 31.202  22.29189       36.40757 
1 1 1 -9  -15 7  o 268.674 28.304  89.068    18.084  89.068    18.084  0.0000    0.0000  268.674 28.304  ?       ?       0.000000       28.30389 
1 1 1 -9  -15 8  o 272.755 17.276  90.546    11.318  87.447    17.976  92.581    14.567  266.154 28.414  275.105 22.120  -8.950684      36.00904 
1 1 1 -9  -15 9  o 346.451 17.079  145.855   14.241  168.435   19.567  120.423   20.766  371.611 21.908  312.901 27.778  58.70944       35.37739 
1 1 1 -9  -15 10 o 411.174 40.157  210.825   39.356  0.0000    0.0000  210.825   39.356  ?       ?       411.174 40.157  0.000000       40.15738 
1 1 1 -9  -15 11 o 130.702 17.203  21.067    5.2966  18.042    6.3344  28.096    9.6569  119.846 22.724  149.357 27.804  -29.51106      35.90900 
1 1 1 -9  -15 12 o 505.603 25.958  312.666   31.580  311.906   36.335  315.011   63.849  503.885 30.005  496.948 54.090  6.937714       61.85478 
1 1 1 -9  -15 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -15 14 o 591.495 24.350  427.325   34.698  482.173   48.934  371.865   49.206  625.568 32.513  547.292 37.467  78.27594       49.60688 
1 1 1 -9  -15 15 o 412.275 29.255  209.339   28.930  177.526   38.030  253.032   44.569  375.177 42.748  449.147 41.574  -73.97012      59.63057 
1 1 1 -9  -15 16 f 493.847 53.569  313.580   62.847  0.0000    0.0000  313.580   62.847  ?       ?       493.847 53.569  0.000000       53.56934 
1 1 1 -9  -15 17 o 284.629 34.425  101.524   23.176  -2.4083   82.456  110.439   24.149  196.067 87.088  297.059 34.302  -100.9915      93.59973 
1 1 1 -9  -15 18 o 283.739 16.556  98.110    11.292  117.736   15.355  74.996    16.664  310.154 20.624  245.418 28.664  64.73604       35.31199 
1 1 1 -9  -15 19 o 385.604 21.375  182.090   19.821  165.344   32.158  192.348   25.171  362.089 37.321  394.841 26.560  -32.75177      45.80715 
1 1 1 -9  -15 20 o 334.751 24.236  138.232   19.455  138.232   19.455  0.0000    0.0000  334.751 24.236  ?       ?       0.000000       24.23649 
1 1 1 -9  -15 21 o 113.273 27.294  16.488    7.3754  37.068    10.928  -0.7279   9.9950  171.149 27.370  72.260  31.246  98.88898       41.53807 
1 1 1 -9  -15 22 o 315.395 17.455  121.835   13.239  101.714   17.442  149.192   20.337  285.674 25.559  346.812 24.446  -61.13779      35.36750 
1 1 1 -9  -15 23 o 110.008 39.178  13.995    13.103  0.0000    0.0000  13.995    13.103  ?       ?       110.008 39.178  0.000000       39.17831 
1 1 1 -9  -15 24 o 397.526 19.384  194.814   18.547  178.702   24.916  214.835   27.775  376.687 27.589  412.909 28.029  -36.22226      39.32909 
1 1 1 -9  -15 25 o 319.522 21.742  127.228   16.672  137.607   25.149  119.090   22.268  326.357 32.344  304.405 30.720  21.95221       44.60769 
1 1 1 -9  -15 26 o 134.065 21.370  22.873    6.6846  22.873    6.6846  0.0000    0.0000  134.065 21.370  ?       ?       0.000000       21.36953 
1 1 1 -9  -15 27 o 199.081 21.125  49.989    9.9983  50.456    13.230  49.367    15.267  196.590 28.724  191.503 34.280  5.087097       44.72332 
1 1 1 -9  -15 28 o 209.131 16.343  54.352    8.1862  63.568    9.6334  30.404    15.529  225.668 17.827  145.178 41.954  80.49010       45.58395 
1 1 1 -9  -15 29 o 234.378 41.923  79.414    22.851  0.0000    0.0000  79.414    22.851  ?       ?       234.378 41.923  0.000000       41.92291 
1 1 1 -9  -15 30 o 162.438 20.351  33.855    7.8064  34.146    8.7678  32.743    17.146  161.817 23.098  145.389 44.602  16.42783       50.22841 
1 1 1 -9  -15 31 o 204.681 24.672  55.343    11.946  55.213    14.742  55.592    20.387  199.145 31.727  186.847 45.602  12.29779       55.55303 
1 1 1 -9  -15 32 o 208.035 22.094  56.584    10.927  66.122    15.437  47.004    15.470  218.339 30.084  177.530 37.283  40.80940       47.90672 
1 1 1 -9  -15 33 o 69.424  27.520  4.7082    6.8608  5.0738    6.9072  -22.2468  59.308  70.525  27.719  112.933 56.120  -42.40776      62.59223 
1 1 1 -9  -14 1  o 733.108 37.685  662.944   66.474  687.816   92.817  636.752   95.248  739.545 52.324  709.331 56.075  30.21436       76.69530 
1 1 1 -9  -14 2  o 886.026 64.962  1004.71   137.993 0.0000    0.0000  1004.71   137.993 ?       ?       886.026 64.962  0.000000       64.96186 
1 1 1 -9  -14 3  o 703.519 35.094  608.326   59.417  601.931   75.656  618.620   95.983  695.693 45.291  699.206 57.364  -3.512756      73.08881 
1 1 1 -9  -14 4  o 654.286 28.050  522.815   44.205  543.773   62.560  501.916   62.471  663.668 39.220  636.926 40.842  26.74213       56.62384 
1 1 1 -9  -14 5  o 908.670 39.092  1017.48   85.558  1021.74   120.707 1013.18   121.289 901.158 55.755  897.014 56.291  4.143555       79.22924 
1 1 1 -9  -14 6  o 253.667 19.042  78.458    11.576  78.458    11.576  0.0000    0.0000  253.667 19.042  ?       ?       0.000000       19.04201 
1 1 1 -9  -14 7  o 462.402 25.929  261.074   28.830  265.679   37.762  254.639   44.639  464.621 33.898  452.715 41.296  11.90643       53.42742 
1 1 1 -9  -14 8  o 201.742 16.079  49.600    7.7666  47.172    12.262  51.227    10.037  195.033 26.744  204.433 20.617  -9.400131      33.76891 
1 1 1 -9  -14 9  o 1039.41 56.917  1362.60   142.282 0.0000    0.0000  1362.60   142.282 ?       ?       1039.41 56.917  0.000000       56.91747 
1 1 1 -9  -14 10 o 515.375 24.250  323.844   30.088  305.018   46.199  337.710   39.650  496.257 38.871  524.563 31.453  -28.30560      50.00268 
1 1 1 -9  -14 11 o 398.025 24.530  193.550   23.457  172.814   34.265  211.838   32.179  372.644 38.647  414.689 32.399  -42.04504      50.43125 
1 1 1 -9  -14 12 o 739.626 44.110  681.201   78.406  681.201   78.406  0.0000    0.0000  739.626 44.110  ?       ?       0.000000       44.10985 
1 1 1 -9  -14 13 o 433.460 30.191  231.012   31.396  221.194   34.132  284.991   80.032  423.157 33.689  462.559 74.172  -39.40265      81.46439 
1 1 1 -9  -14 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -14 15 o 111.609 25.024  15.786    6.5760  15.002    8.2302  17.170    10.936  109.015 30.222  117.513 35.535  -8.497429      46.64854 
1 1 1 -9  -14 16 o 411.330 36.394  210.538   35.768  0.0000    0.0000  210.538   35.768  ?       ?       411.330 36.394  0.000000       36.39392 
1 1 1 -9  -14 17 o 453.565 20.534  250.820   22.427  249.768   31.788  251.863   31.646  450.278 29.403  452.250 29.139  -1.972260      41.39556 
1 1 1 -9  -14 18 o 413.939 23.149  209.753   23.042  205.796   37.768  212.098   29.081  404.843 39.129  414.552 29.245  -9.708923      48.85053 
1 1 1 -9  -14 19 o 506.891 32.319  318.730   39.344  318.730   39.344  0.0000    0.0000  506.891 32.319  ?       ?       0.000000       32.31854 
1 1 1 -9  -14 20 o 547.432 30.542  371.526   40.205  522.618   63.945  272.750   51.703  642.735 41.430  460.301 47.193  182.4340       62.79843 
1 1 1 -9  -14 21 o 198.846 16.132  48.409    7.6778  47.640    9.2456  50.117    13.781  196.563 19.750  199.192 29.551  -2.629044      35.54355 
1 1 1 -9  -14 22 o 376.788 28.346  177.093   25.596  0.0000    0.0000  177.093   25.596  ?       ?       376.788 28.346  0.000000       28.34603 
1 1 1 -9  -14 23 o 284.776 21.524  100.261   14.689  100.101   15.141  102.825   60.550  284.323 22.234  252.489 84.475  31.83461       87.35255 
1 1 1 -9  -14 24 o 483.664 26.045  292.108   30.300  280.454   47.066  300.357   39.597  461.197 42.758  484.832 34.046  -23.63461      54.65666 
1 1 1 -9  -14 25 o 221.595 16.291  60.449    8.6545  55.451    10.377  71.872    15.686  210.934 20.641  237.568 27.880  -26.63345      34.68861 
1 1 1 -9  -14 26 o 334.395 37.412  148.520   29.686  148.401   31.922  149.282   80.747  331.555 40.735  259.579 96.523  71.97556       104.7663 
1 1 1 -9  -14 27 o 157.975 17.333  31.136    6.5022  31.434    7.1189  29.640    15.970  158.224 19.017  144.951 42.733  13.27309       46.77320 
1 1 1 -9  -14 28 o 338.878 27.635  148.377   22.413  147.301   31.468  149.486   31.931  325.468 40.952  327.542 41.296  -2.073853      58.15896 
1 1 1 -9  -14 29 o 221.578 30.234  65.409    15.752  111.067   84.319  63.758    16.034  197.604 87.901  217.971 31.372  -20.36702      93.33126 
1 1 1 -9  -14 30 o 90.928  36.836  7.7143    12.573  8.8050    78.235  7.6853    12.739  145.727 70.760  91.188  37.028  54.53903       79.86244 
1 1 1 -9  -14 31 o 232.244 37.135  77.870    20.120  180.250   99.126  73.471    20.548  191.721 89.055  223.053 39.608  -31.33287      97.46597 
1 1 1 -9  -14 32 o 50.486  23.051  -3.0625   6.2497  -3.0625   6.2497  0.0000    0.0000  50.486  23.051  ?       ?       0.000000       23.05106 
1 1 1 -9  -14 33 o 225.585 23.363  67.601    12.540  59.457    16.174  79.874    19.855  201.262 34.530  231.058 36.828  -29.79626      50.48437 
1 1 1 -9  -14 34 o 64.467  25.083  4.2047    5.6091  4.1778    6.5446  4.2790    10.887  66.996  26.772  77.888  33.120  -10.89137      42.58766 
1 1 1 -9  -13 1  o 227.578 31.915  64.459    17.053  0.0000    0.0000  64.459    17.053  ?       ?       227.578 31.915  0.000000       31.91459 
1 1 1 -9  -13 2  o 957.640 40.499  1129.94   93.421  1101.64   122.349 1169.51   144.676 938.040 54.257  960.887 62.708  -22.84717      82.92229 
1 1 1 -9  -13 3  o 89.160  19.682  10.015    4.1232  15.640    5.6018  3.3647    6.0909  111.666 21.560  67.110  26.130  44.55640       33.87658 
1 1 1 -9  -13 4  o 458.892 23.123  256.361   25.535  270.406   30.038  219.766   48.487  470.707 26.540  418.489 48.912  52.21753       55.64876 
1 1 1 -9  -13 5  o 155.869 16.246  29.730    6.0238  29.730    6.0238  0.0000    0.0000  155.869 16.246  ?       ?       0.000000       16.24599 
1 1 1 -9  -13 6  o 123.855 19.500  19.043    5.6383  20.279    7.2496  17.150    8.9697  127.072 24.519  116.562 31.241  10.50995       39.71424 
1 1 1 -9  -13 7  o 340.806 18.491  141.157   15.157  135.196   24.907  144.663   19.101  331.361 31.513  344.381 23.108  -13.02023      39.07752 
1 1 1 -9  -13 8  o 503.712 37.204  312.742   44.923  0.0000    0.0000  312.742   44.923  ?       ?       503.712 37.204  0.000000       37.20367 
1 1 1 -9  -13 9  o 64.226  20.547  4.8851    3.6003  3.1739    4.4269  8.2282    6.1875  59.855  22.530  83.451  26.959  -23.59633      35.13358 
1 1 1 -9  -13 10 o 498.617 28.724  304.078   34.431  312.870   48.858  295.404   48.529  502.578 40.613  487.956 41.591  14.62210       58.13107 
1 1 1 -9  -13 11 o 1057.74 45.704  1388.31   116.435 1379.66   153.690 1399.96   178.385 1043.22 61.293  1042.17 71.329  1.043091       94.04565 
1 1 1 -9  -13 12 o 422.908 26.432  218.702   26.852  218.702   26.852  0.0000    0.0000  422.908 26.432  ?       ?       0.000000       26.43221 
1 1 1 -9  -13 13 o 262.721 20.199  84.276    12.713  77.852    17.336  91.751    18.700  250.851 29.169  272.657 28.846  -21.80566      41.02320 
1 1 1 -9  -13 14 o 461.203 29.495  261.090   32.669  186.578   44.208  350.734   48.490  383.685 48.830  532.102 37.996  -148.4168      61.87166 
1 1 1 -9  -13 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -13 16 o 314.040 17.326  120.001   13.085  88.242    21.183  139.599   16.640  265.854 33.764  338.282 20.470  -72.42792      39.48435 
1 1 1 -9  -13 17 o 923.160 33.094  1050.03   73.639  923.163   104.399 1175.65   103.885 853.771 50.880  969.032 44.525  -115.2606      67.61085 
1 1 1 -9  -13 18 f 160.426 26.666  32.297    9.9656  32.297    9.9656  0.0000    0.0000  160.426 26.666  ?       ?       0.000000       26.66631 
1 1 1 -9  -13 19 o 322.730 17.379  126.888   13.491  176.663   19.354  79.843    18.816  380.191 21.170  252.722 31.523  127.4696       37.97149 
1 1 1 -9  -13 20 o 400.682 22.779  196.783   21.944  209.580   36.100  189.284   27.636  408.611 36.996  390.944 29.498  17.66663       47.31607 
1 1 1 -9  -13 21 o 265.312 23.181  86.842    14.699  0.0000    0.0000  86.842    14.699  ?       ?       265.312 23.181  0.000000       23.18054 
1 1 1 -9  -13 22 o 276.581 17.928  93.674    11.907  70.114    18.365  110.757   15.638  234.770 33.339  299.883 21.748  -65.11371      39.80513 
1 1 1 -9  -13 23 o 135.831 20.055  23.071    6.3789  20.779    7.7382  27.932    11.268  127.393 26.040  146.501 32.690  -19.10802      41.79403 
1 1 1 -9  -13 24 o 205.882 21.899  52.788    10.718  47.935    13.518  61.004    17.588  193.534 29.895  216.857 34.769  -23.32326      45.85407 
1 1 1 -9  -13 25 o 225.320 19.751  62.964    10.635  62.964    10.635  0.0000    0.0000  225.320 19.751  ?       ?       0.000000       19.75057 
1 1 1 -9  -13 26 o 185.451 21.551  43.217    9.4694  42.976    11.663  43.684    16.221  182.844 27.253  179.357 38.604  3.487427       47.25454 
1 1 1 -9  -13 27 f 141.300 19.837  25.213    6.5809  29.183    7.7905  15.323    12.296  151.511 21.936  109.949 38.046  41.56155       43.91671 
1 1 1 -9  -13 28 o 301.702 27.370  117.345   19.719  0.0000    0.0000  117.345   19.719  ?       ?       301.702 27.370  0.000000       27.37042 
1 1 1 -9  -13 29 o 193.179 19.012  46.987    8.7520  38.554    9.9670  75.387    18.291  172.396 24.648  236.505 32.926  -64.10945      41.12942 
1 1 1 -9  -13 30 o 222.340 23.033  63.716    12.185  54.150    15.570  78.831    19.572  197.871 33.807  238.361 35.057  -40.48938      48.70209 
1 1 1 -9  -13 31 o 220.053 21.999  62.600    11.531  62.600    11.531  0.0000    0.0000  220.053 21.999  ?       ?       0.000000       21.99909 
1 1 1 -9  -13 32 o 129.348 24.133  22.436    7.2590  23.334    9.5001  21.175    11.252  128.151 31.039  119.566 36.021  8.584290       47.54944 
1 1 1 -9  -13 33 o 176.414 18.971  40.186    7.9530  43.383    9.2322  30.987    15.660  181.774 21.450  137.194 42.718  44.57977       47.80137 
1 1 1 -9  -13 34 o 209.158 39.533  68.177    19.231  0.0000    0.0000  68.177    19.231  ?       ?       209.158 39.533  0.000000       39.53312 
1 1 1 -9  -12 1  o 336.963 29.418  139.361   23.692  113.071   50.766  146.682   26.789  292.391 72.322  345.147 32.533  -52.75543      79.30184 
1 1 1 -9  -12 2  o 672.755 35.223  555.074   57.009  557.862   80.759  552.304   80.488  669.014 50.370  665.618 50.463  3.396301       71.30021 
1 1 1 -9  -12 3  f 965.293 47.820  1155.29   111.095 1297.71   157.332 1013.66   156.893 1012.30 64.715  887.940 73.856  124.3649       98.19749 
1 1 1 -9  -12 4  o 892.263 64.957  1009.94   138.968 1009.94   138.968 0.0000    0.0000  892.263 64.957  ?       ?       0.000000       64.95692 
1 1 1 -9  -12 5  o 820.234 34.611  824.253   68.384  773.207   98.298  872.127   95.197  787.121 52.020  838.522 47.216  -51.40057      70.25195 
1 1 1 -9  -12 6  o 618.262 29.710  466.967   44.217  477.967   62.764  456.128   62.302  621.857 42.054  607.176 42.776  14.68115       59.98545 
1 1 1 -9  -12 7  o 944.197 53.490  1113.51   121.432 0.0000    0.0000  1113.51   121.432 ?       ?       944.197 53.490  0.000000       53.48970 
1 1 1 -9  -12 8  o 1323.95 46.370  2168.81   147.984 2062.58   194.984 2313.13   227.269 1277.61 63.413  1346.47 70.156  -68.86499      94.56763 
1 1 1 -9  -12 9  f 713.961 30.221  622.620   51.973  578.719   75.861  661.454   71.349  682.888 46.287  732.558 40.500  -49.66980      61.50446 
1 1 1 -9  -12 10 o 528.935 29.091  341.933   37.005  331.889   52.471  351.873   52.197  517.522 42.366  533.448 40.840  -15.92560      58.84590 
1 1 1 -9  -12 11 o 473.248 32.788  274.971   37.230  274.971   37.230  0.0000    0.0000  473.248 32.788  ?       ?       0.000000       32.78804 
1 1 1 -9  -12 12 o 1031.37 36.182  1305.86   89.952  1290.64   127.477 1320.95   126.948 1016.27 52.131  1028.73 51.276  -12.45459      73.12224 
1 1 1 -9  -12 13 o 523.735 26.694  334.966   33.641  234.334   48.997  424.717   46.272  431.949 47.782  588.285 32.709  -156.3360      57.90529 
1 1 1 -9  -12 14 f 246.503 20.890  74.304    12.315  0.0000    0.0000  74.304    12.315  ?       ?       246.503 20.890  0.000000       20.88983 
1 1 1 -9  -12 15 f 203.979 15.080  50.665    7.3738  47.617    8.6600  58.702    14.062  197.280 18.394  217.677 27.361  -20.39691      32.96915 
1 1 1 -9  -12 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -12 17 o 422.314 28.475  219.176   28.862  219.176   28.862  0.0000    0.0000  422.314 28.475  ?       ?       0.000000       28.47482 
1 1 1 -9  -12 18 o 506.371 27.186  314.530   33.113  386.727   46.089  237.505   47.605  559.093 34.310  433.086 46.245  126.0067       57.58273 
1 1 1 -9  -12 19 o 701.271 30.701  605.829   51.852  631.955   75.686  582.722   71.180  708.545 44.470  680.873 43.530  27.67297       62.22889 
1 1 1 -9  -12 20 o 233.145 14.217  66.149    7.9641  66.459    10.680  65.761    11.953  232.930 19.161  231.228 21.664  1.702820       28.92212 
1 1 1 -9  -12 21 o 436.945 26.864  235.503   28.201  266.861   80.863  231.161   30.091  432.009 80.492  432.117 29.012  -0.1084290     85.56049 
1 1 1 -9  -12 22 o 124.433 16.654  19.171    4.8777  18.040    5.9461  21.499    8.5288  119.705 21.358  129.555 28.080  -9.850395      35.27970 
1 1 1 -9  -12 23 o 249.815 21.814  77.155    13.024  60.857    17.037  100.077   20.204  218.046 33.429  281.974 30.146  -63.92892      45.01405 
1 1 1 -9  -12 24 o 224.051 19.385  61.978    10.382  61.978    10.382  0.0000    0.0000  224.051 19.385  ?       ?       0.000000       19.38472 
1 1 1 -9  -12 25 o 165.638 21.879  34.435    8.5355  23.917    10.367  56.566    15.039  134.816 32.280  209.834 30.585  -75.01765      44.46843 
1 1 1 -9  -12 26 o 289.959 16.339  103.387   11.391  84.392    14.953  129.653   17.584  258.994 24.195  322.148 22.755  -63.15451      33.21448 
1 1 1 -9  -12 27 o 111.089 34.922  16.245    10.440  0.0000    0.0000  16.245    10.440  ?       ?       111.089 34.922  0.000000       34.92171 
1 1 1 -9  -12 28 o 73.163  26.022  6.0662    5.7784  8.2768    6.5517  -1.6758   12.261  82.274  27.789  76.398  33.776  5.875847       43.73843 
1 1 1 -9  -12 29 o 177.749 22.647  40.478    9.4982  30.824    12.034  56.433    15.470  149.494 34.099  204.790 32.363  -55.29572      47.01162 
1 1 1 -9  -12 30 o 267.214 22.917  91.611    14.642  91.611    14.642  0.0000    0.0000  267.214 22.917  ?       ?       0.000000       22.91733 
1 1 1 -9  -12 31 o 176.064 23.786  40.644    9.8520  39.043    12.400  43.384    16.223  167.538 31.821  170.439 40.100  -2.901382      51.19199 
1 1 1 -9  -12 32 o 187.275 24.167  46.407    10.672  63.046    13.880  22.343    16.691  216.270 27.182  120.681 44.054  95.58913       51.76505 
1 1 1 -9  -12 33 o 70.843  30.622  1.7956    9.5933  0.0000    0.0000  1.7956    9.5933  ?       ?       70.843  30.622  0.000000       30.62225 
1 1 1 -9  -12 34 o 119.979 28.136  20.427    8.0076  9.1845    10.474  36.241    12.423  86.964  34.147  156.176 33.920  -69.21247      48.13122 
1 1 1 -9  -11 1  o 489.626 28.511  292.951   33.556  288.072   47.943  297.636   46.983  482.232 41.586  490.686 40.007  -8.453766      57.70641 
1 1 1 -9  -11 2  o 673.069 30.578  553.786   49.559  553.709   63.136  553.911   79.989  670.344 39.183  666.205 50.100  4.138489       63.60289 
1 1 1 -9  -11 3  o 567.065 33.617  394.629   45.816  394.629   45.816  0.0000    0.0000  567.065 33.617  ?       ?       0.000000       33.61678 
1 1 1 -9  -11 4  o 315.399 13.517  120.562   10.269  114.255   14.769  126.465   14.288  306.268 20.085  322.502 18.427  -16.23386      27.25765 
1 1 1 -9  -11 5  o 505.554 22.545  311.019   27.447  308.927   37.373  313.469   40.440  502.063 30.984  505.157 33.346  -3.093750      45.51900 
1 1 1 -9  -11 6  o 209.784 17.763  53.704    8.9118  0.0000    0.0000  53.704    8.9118  ?       ?       209.784 17.763  0.000000       17.76284 
1 1 1 -9  -11 7  o 566.880 30.482  393.303   41.564  402.572   59.358  384.386   58.220  569.553 43.497  556.401 43.691  13.15149       61.65181 
1 1 1 -9  -11 8  o 997.357 41.255  1226.63   99.121  1308.68   141.757 1148.15   138.650 1020.01 57.802  953.336 60.554  66.66931       83.71305 
1 1 1 -9  -11 9  o 280.846 15.054  95.730    10.170  87.868    17.339  99.852    12.556  267.317 27.247  286.490 18.248  -19.17276      32.79338 
1 1 1 -9  -11 10 o 754.521 43.708  704.244   79.278  704.244   79.278  0.0000    0.0000  754.521 43.708  ?       ?       0.000000       43.70832 
1 1 1 -9  -11 11 o 847.917 33.864  880.382   69.183  849.462   96.887  912.548   98.820  826.596 48.767  857.248 47.939  -30.65161      68.38416 
1 1 1 -9  -11 12 o 446.379 29.097  243.844   31.186  214.288   44.155  273.262   44.052  414.358 44.854  470.152 39.166  -55.79431      59.54704 
1 1 1 -9  -11 13 o 320.289 32.064  126.545   24.461  0.0000    0.0000  126.545   24.461  ?       ?       320.289 32.064  0.000000       32.06424 
1 1 1 -9  -11 14 o 252.465 15.560  77.466    9.4379  83.259    11.452  65.199    16.664  261.447 18.257  229.028 30.928  32.41940       35.91488 
1 1 1 -9  -11 15 o 1131.46 51.364  1604.08   139.940 1523.72   181.393 1722.21   219.941 1086.34 69.528  1143.07 80.208  -56.73315      106.1479 
1 1 1 -9  -11 16 o 731.938 62.131  687.914   108.754 687.914   108.754 0.0000    0.0000  731.938 62.131  ?       ?       0.000000       62.13108 
1 1 1 -9  -11 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -11 18 o 737.883 36.851  674.239   65.440  764.820   94.427  590.530   90.774  777.524 50.578  679.418 55.833  98.10602       75.33578 
1 1 1 -9  -11 19 o 355.550 18.678  154.019   15.977  147.168   20.059  165.906   26.423  346.453 24.133  366.426 30.135  -19.97321      38.60698 
1 1 1 -9  -11 20 o 149.537 31.002  28.509    10.825  0.0000    0.0000  28.509    10.825  ?       ?       149.537 31.002  0.000000       31.00236 
1 1 1 -9  -11 21 o 255.445 16.626  79.615    10.198  62.972    16.130  90.695    13.161  223.982 30.631  272.061 20.182  -48.07968      36.68218 
1 1 1 -9  -11 22 o 398.843 17.993  194.151   17.281  174.001   24.661  213.589   24.222  374.782 27.446  416.568 24.188  -41.78516      36.58364 
1 1 1 -9  -11 23 o 251.497 28.222  79.292    16.840  79.292    16.840  0.0000    0.0000  251.497 28.222  ?       ?       0.000000       28.22206 
1 1 1 -9  -11 24 o 154.927 15.982  29.569    5.8920  29.928    6.5679  28.088    13.334  155.501 17.816  145.775 37.632  9.726059       41.63649 
1 1 1 -9  -11 25 o 127.196 21.545  20.469    6.3802  19.318    8.0197  22.453    10.531  122.008 27.843  130.573 33.305  -8.564537      43.41037 
1 1 1 -9  -11 26 o 179.161 28.080  41.299    11.747  0.0000    0.0000  41.299    11.747  ?       ?       179.161 28.080  0.000000       28.08029 
1 1 1 -9  -11 27 o 238.639 22.446  71.627    12.780  74.251    17.179  68.375    19.126  239.123 30.447  226.126 36.258  12.99632       47.34623 
1 1 1 -9  -11 28 o 211.462 17.377  55.581    8.7930  59.180    10.398  46.548    16.472  217.231 20.054  183.551 38.407  33.67981       43.32754 
1 1 1 -9  -11 29 o 236.147 31.973  74.429    17.760  74.429    17.760  0.0000    0.0000  236.147 31.973  ?       ?       0.000000       31.97257 
1 1 1 -9  -11 30 o 225.062 18.294  63.675    9.8545  64.148    11.955  62.672    17.407  223.707 22.438  212.647 35.132  11.06009       41.68587 
1 1 1 -9  -11 31 o 72.817  28.725  4.9145    7.4419  7.7881    8.8820  -1.8559   13.633  83.454  31.798  77.826  34.930  5.627365       47.23566 
1 1 1 -9  -11 32 o 168.121 32.879  40.147    12.867  0.0000    0.0000  40.147    12.867  ?       ?       168.121 32.879  0.000000       32.87897 
1 1 1 -9  -11 33 o 190.918 24.332  48.756    10.961  50.069    14.259  46.859    17.135  186.483 32.873  171.608 41.761  14.87566       53.14702 
1 1 1 -9  -11 34 o 51.205  23.227  -2.3503   6.2160  -2.0050   7.4129  -3.1683   11.408  56.718  25.581  68.043  31.097  -11.32500      40.26609 
1 1 1 -9  -10 1  o 1272.75 48.419  2016.29   148.507 2018.34   210.872 2014.26   209.179 1253.06 69.983  1252.36 69.457  0.7010498      98.59962 
1 1 1 -9  -10 2  f 647.594 45.271  522.359   70.333  522.359   70.333  0.0000    0.0000  647.594 45.271  ?       ?       0.000000       45.27083 
1 1 1 -9  -10 3  o 466.146 21.572  264.533   24.211  265.337   30.756  263.222   39.259  465.637 27.481  461.684 35.495  3.952332       44.88967 
1 1 1 -9  -10 4  o 576.386 22.059  404.354   30.639  397.152   40.473  414.022   46.894  569.369 29.545  580.124 33.627  -10.75537      44.76189 
1 1 1 -9  -10 5  o 433.166 30.122  230.460   31.304  0.0000    0.0000  230.460   31.304  ?       ?       433.166 30.122  0.000000       30.12186 
1 1 1 -9  -10 6  o 557.005 31.214  380.753   41.807  465.612   97.820  361.788   46.243  598.333 68.979  541.586 35.564  56.74707       77.60753 
1 1 1 -9  -10 7  o 1003.60 34.990  1237.54   84.649  1205.92   120.296 1268.55   119.136 981.094 50.963  1007.60 49.123  -26.50861      70.78316 
1 1 1 -9  -10 8  f 1063.90 40.591  1397.77   104.068 1178.63   184.715 1499.67   125.962 944.890 81.778  1097.42 47.657  -152.5284      94.65061 
1 1 1 -9  -10 9  o 495.291 30.063  300.552   35.778  300.552   35.778  0.0000    0.0000  495.291 30.063  ?       ?       0.000000       30.06256 
1 1 1 -9  -10 10 o 837.871 41.400  866.843   83.485  821.948   118.891 910.512   117.257 804.971 61.646  850.082 57.472  -45.11090      84.28081 
1 1 1 -9  -10 11 o 693.359 39.039  592.263   65.085  444.739   92.363  737.767   91.728  589.243 66.063  769.472 49.642  -180.2294      82.63579 
1 1 1 -9  -10 12 o 1031.64 60.692  1342.25   150.491 0.0000    0.0000  1342.25   150.491 ?       ?       1031.64 60.692  0.000000       60.69151 
1 1 1 -9  -10 13 o 267.155 16.377  86.738    10.512  71.340    12.916  116.950   18.092  241.394 22.419  309.270 24.429  -67.87584      33.15696 
1 1 1 -9  -10 14 o 246.246 18.954  73.939    11.181  70.353    15.512  77.818    16.132  238.827 27.398  251.404 27.002  -12.57709      38.46753 
1 1 1 -9  -10 15 o 425.113 26.094  220.874   26.652  163.660   38.391  274.106   37.030  360.953 45.032  472.194 32.685  -111.2412      55.64313 
1 1 1 -9  -10 16 o 892.882 44.238  991.125   95.064  991.125   95.064  0.0000    0.0000  892.882 44.238  ?       ?       0.000000       44.23813 
1 1 1 -9  -10 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -10 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -10 19 o 353.257 31.047  154.383   26.209  0.0000    0.0000  154.383   26.209  ?       ?       353.257 31.047  0.000000       31.04710 
1 1 1 -9  -10 20 o 286.383 21.207  100.428   14.558  102.073   20.871  98.869    20.318  286.560 30.643  282.066 30.311  4.494049       43.10133 
1 1 1 -9  -10 21 o 469.439 20.404  269.032   23.070  256.945   32.713  280.992   32.539  455.827 29.891  477.318 28.365  -21.49124      41.20690 
1 1 1 -9  -10 22 f 102.785 17.853  13.224    4.2696  13.224    4.2696  0.0000    0.0000  102.785 17.853  ?       ?       0.000000       17.85332 
1 1 1 -9  -10 23 o 441.846 28.096  242.556   29.816  213.916   43.563  267.796   40.895  405.784 45.236  459.573 37.175  -53.78848      58.55145 
1 1 1 -9  -10 24 o 484.374 24.843  290.665   28.954  267.872   37.347  325.004   45.841  459.910 33.874  503.853 37.964  -43.94357      50.87936 
1 1 1 -9  -10 25 o 77.909  30.525  4.8798    8.3542  0.0000    0.0000  4.8798    8.3542  ?       ?       77.909  30.525  0.000000       30.52486 
1 1 1 -9  -10 26 o 200.835 17.883  49.912    8.5804  59.249    10.678  32.898    14.415  218.146 20.517  155.968 38.514  62.17812       43.63773 
1 1 1 -9  -10 27 o 91.688  29.037  10.669    7.2055  12.002    9.4928  8.8574    11.068  98.456  33.449  93.190  35.499  5.265991       48.77489 
1 1 1 -9  -10 28 o 312.765 18.347  121.489   13.793  114.564   18.323  130.543   20.951  299.780 25.561  318.834 27.487  -19.05411      37.53528 
1 1 1 -9  -10 29 o 156.194 31.127  32.861    11.325  35.195    12.002  13.891    34.217  161.365 31.938  131.073 57.231  30.29245       65.53987 
1 1 1 -9  -10 30 o 158.663 18.766  31.890    7.0493  27.563    8.9296  39.046    11.484  144.001 26.667  170.796 28.879  -26.79552      39.30852 
1 1 1 -9  -10 31 o 196.081 39.499  56.429    18.051  0.0000    0.0000  56.429    18.051  ?       ?       196.081 39.499  0.000000       39.49879 
1 1 1 -9  -10 32 o 65.828  26.382  3.5998    6.3741  4.4189    7.5301  1.5294    11.972  71.332  28.645  77.602  33.869  -6.269485      44.35785 
1 1 1 -9  -10 33 o 341.165 22.080  152.066   18.088  155.354   30.767  150.329   22.361  317.335 41.126  331.425 28.214  -14.09079      49.87355 
1 1 1 -9  -10 34 o 137.254 23.423  25.406    7.4834  28.166    8.5018  15.912    15.768  143.345 25.502  105.170 41.710  38.17505       48.88826 
1 1 1 -9  -9  1  o 625.697 35.161  483.069   52.900  483.069   52.900  0.0000    0.0000  625.697 35.161  ?       ?       0.000000       35.16129 
1 1 1 -9  -9  2  o 885.044 31.153  961.589   66.461  920.339   103.410 990.620   86.751  854.431 50.354  893.321 40.328  -38.89008      64.51251 
1 1 1 -9  -9  3  o 582.031 28.621  415.501   40.093  397.668   57.576  432.289   55.863  563.979 42.601  589.550 39.476  -25.57074      58.07975 
1 1 1 -9  -9  4  o 614.719 30.771  464.599   45.522  444.419   61.658  488.779   67.492  595.980 43.145  624.154 45.094  -28.17316      62.40906 
1 1 1 -9  -9  5  o 450.992 22.655  248.266   24.588  0.0000    0.0000  248.266   24.588  ?       ?       450.992 22.655  0.000000       22.65502 
1 1 1 -9  -9  6  o 953.325 38.748  1126.14   88.995  1041.02   125.922 1211.08   125.793 902.115 58.127  977.393 53.514  -75.27747      79.00929 
1 1 1 -9  -9  7  o 801.377 29.224  786.823   56.445  648.517   79.367  928.365   80.290  719.595 45.925  865.950 38.502  -146.3550      59.92857 
1 1 1 -9  -9  8  o 237.147 16.946  68.525    9.6380  68.525    9.6380  0.0000    0.0000  237.147 16.946  ?       ?       0.000000       16.94565 
1 1 1 -9  -9  9  o 372.258 18.061  168.439   16.183  166.148   21.441  171.474   24.670  368.694 24.223  373.919 27.521  -5.224030      36.66280 
1 1 1 -9  -9  10 o 1045.66 45.566  1358.25   114.753 1168.92   162.145 1548.24   162.426 950.765 71.156  1104.22 61.167  -153.4570      93.83316 
1 1 1 -9  -9  11 o 765.126 46.173  727.598   84.894  0.0000    0.0000  727.598   84.894  ?       ?       765.126 46.173  0.000000       46.17298 
1 1 1 -9  -9  12 o 721.746 36.747  640.203   63.819  562.833   91.313  714.082   89.230  668.158 57.156  757.191 49.076  -89.03302      75.33445 
1 1 1 -9  -9  13 o 418.577 24.120  213.579   24.271  192.555   33.439  236.989   35.286  395.081 35.433  439.070 33.542  -43.98938      48.79124 
1 1 1 -9  -9  14 o 72.757  15.015  6.6428    2.5499  5.7198    2.9792  9.1718    4.9313  67.533  17.962  85.521  23.269  -17.98743      29.39548 
1 1 1 -9  -9  15 o 359.752 23.487  157.943   20.288  157.943   20.288  0.0000    0.0000  359.752 23.487  ?       ?       0.000000       23.48702 
1 1 1 -9  -9  16 o 638.725 25.003  497.350   38.481  534.210   56.625  465.718   52.455  658.687 35.742  614.977 35.481  43.70929       50.36280 
1 1 1 -9  -9  17 o 48.530  19.064  1.6371    3.2656  3.3195    3.8605  -2.5947   6.1227  58.083  21.190  52.694  23.547  5.389072       31.67742 
1 1 1 -9  -9  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -9  19 o 221.857 14.919  59.914    7.9442  57.658    13.180  61.201    9.9558  215.809 25.808  223.729 18.600  -7.920059      31.81245 
1 1 1 -9  -9  20 o 356.141 23.670  155.438   20.236  147.540   29.179  162.757   28.090  343.658 35.688  362.126 32.474  -18.46747      48.25145 
1 1 1 -9  -9  21 o 158.098 15.181  30.600    5.7232  30.600    5.7232  0.0000    0.0000  158.098 15.181  ?       ?       0.000000       15.18086 
1 1 1 -9  -9  22 o 247.012 26.248  75.757    15.413  78.692    16.249  49.404    48.692  251.552 27.187  201.072 74.918  50.47977       79.69832 
1 1 1 -9  -9  23 o 442.883 22.058  240.941   23.511  237.346   31.152  245.699   35.838  436.493 29.739  442.154 33.830  -5.661072      45.04274 
1 1 1 -9  -9  24 o 396.023 30.734  197.113   29.155  0.0000    0.0000  197.113   29.155  ?       ?       396.023 30.734  0.000000       30.73434 
1 1 1 -9  -9  25 o 170.543 24.770  36.753    9.9005  27.548    79.899  36.896    9.9774  192.411 85.580  170.835 24.925  21.57547       89.13573 
1 1 1 -9  -9  26 o 86.547  26.554  9.4433    6.0773  11.738    7.7558  5.7935    9.7815  96.255  30.077  83.803  32.971  12.45265       44.62857 
1 1 1 -9  -9  27 o 48.287  22.429  -5.1646   6.2869  -8.8667   8.6555  -1.0302   9.1470  54.053  25.492  67.576  29.546  -13.52245      39.02362 
1 1 1 -9  -9  28 o 203.995 22.374  52.675    10.839  52.675    10.839  0.0000    0.0000  203.995 22.374  ?       ?       0.000000       22.37435 
1 1 1 -9  -9  29 o 155.649 23.078  31.178    8.4100  28.707    11.373  34.159    12.493  144.821 33.233  158.013 33.774  -13.19182      47.38263 
1 1 1 -9  -9  30 o 369.897 20.358  172.755   18.110  166.966   24.765  179.409   26.550  355.646 29.097  367.542 30.187  -11.89539      41.92706 
1 1 1 -9  -9  31 o 112.518 38.284  17.999    12.436  0.0000    0.0000  17.999    12.436  ?       ?       112.518 38.284  0.000000       38.28374 
1 1 1 -9  -9  32 o 80.893  25.501  8.6747    5.5630  6.9902    6.4838  13.374    10.830  76.128  27.506  99.204  35.586  -23.07652      44.97673 
1 1 1 -9  -9  33 o 153.391 24.162  31.614    8.6521  33.071    10.787  28.987    14.488  152.727 30.325  134.590 40.943  18.13657       50.95027 
1 1 1 -9  -9  34 o 174.367 22.055  40.248    9.0770  40.248    9.0770  0.0000    0.0000  174.367 22.055  ?       ?       0.000000       22.05498 
1 1 1 -9  -8  1  o 489.877 26.457  294.366   31.174  303.673   45.895  286.394   42.477  493.121 38.864  479.568 36.973  13.55280       53.64149 
1 1 1 -9  -8  2  o 785.703 38.679  769.105   73.145  804.326   104.589 735.387   102.332 791.096 55.106  755.089 56.546  36.00653       78.95625 
1 1 1 -9  -8  3  o 544.166 19.206  360.568   25.193  354.073   33.391  369.151   38.384  537.365 25.814  547.556 29.141  -10.19141      38.93023 
1 1 1 -9  -8  4  o 457.570 23.518  256.245   25.893  0.0000    0.0000  256.245   25.893  ?       ?       457.570 23.518  0.000000       23.51775 
1 1 1 -9  -8  5  o 604.429 26.547  448.124   38.644  410.912   56.270  481.341   53.163  572.461 40.985  622.621 35.515  -50.16028      54.23225 
1 1 1 -9  -8  6  o 491.012 18.217  293.322   21.557  277.657   31.077  307.850   29.928  475.412 27.189  501.387 24.801  -25.97534      36.80161 
1 1 1 -9  -8  7  o 768.516 36.671  732.344   67.843  732.344   67.843  0.0000    0.0000  768.516 36.671  ?       ?       0.000000       36.67131 
1 1 1 -9  -8  8  o 308.689 13.223  115.584   9.8318  110.815   14.087  120.113   13.728  301.380 19.465  314.024 18.186  -12.64352      26.63868 
1 1 1 -9  -8  9  o 419.550 17.532  213.895   17.719  173.229   25.092  254.343   25.024  375.492 27.878  456.573 22.774  -81.08069      35.99771 
1 1 1 -9  -8  10 f 638.715 36.148  503.337   55.513  0.0000    0.0000  503.337   55.513  ?       ?       638.715 36.148  0.000000       36.14805 
1 1 1 -9  -8  11 o 110.766 23.725  15.485    6.1532  -55.1049  43.770  16.908    6.2149  116.206 55.522  115.943 23.015  0.2630157      60.10312 
1 1 1 -9  -8  12 o 326.409 16.456  129.358   12.926  115.629   16.648  150.199   20.511  307.736 22.565  350.649 24.380  -42.91302      33.21989 
1 1 1 -9  -8  13 o 1292.69 41.099  2058.18   128.102 1939.67   181.842 2174.93   180.491 1240.19 60.920  1316.96 56.902  -76.77747      83.36114 
1 1 1 -9  -8  14 o 776.825 46.110  748.306   86.087  748.306   86.087  0.0000    0.0000  776.825 46.110  ?       ?       0.000000       46.10972 
1 1 1 -9  -8  15 o 510.475 25.468  317.742   31.288  366.259   45.412  273.901   43.169  545.915 34.635  470.795 38.311  75.12000       51.64630 
1 1 1 -9  -8  16 o 365.114 18.136  161.998   15.937  132.236   20.570  206.683   25.205  328.514 26.152  411.286 25.510  -82.77155      36.53315 
1 1 1 -9  -8  17 o 952.660 46.232  1131.60   106.014 0.0000    0.0000  1131.60   106.014 ?       ?       952.660 46.232  0.000000       46.23214 
1 1 1 -9  -8  18 o 466.969 27.957  267.396   31.374  238.584   45.860  292.744   43.016  435.869 44.191  485.926 36.944  -50.05624      57.59996 
1 1 1 -9  -8  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -8  20 o 495.652 21.943  299.849   26.192  295.077   34.735  306.139   39.878  489.512 29.529  497.278 33.411  -7.765503      44.58937 
1 1 1 -9  -8  21 f 413.860 39.465  215.433   38.954  215.433   38.954  0.0000    0.0000  413.860 39.465  ?       ?       0.000000       39.46456 
1 1 1 -9  -8  22 o 414.819 21.250  210.619   21.210  194.258   35.562  219.653   26.425  392.413 38.013  422.200 26.052  -29.78690      46.08325 
1 1 1 -9  -8  23 o 58.932  21.412  3.5060    3.9362  4.3299    4.8206  1.8577    6.8184  65.250  23.697  65.475  26.898  -0.2247086     35.84730 
1 1 1 -9  -8  24 o 334.917 31.683  141.569   25.313  0.0000    0.0000  141.569   25.313  ?       ?       334.917 31.683  0.000000       31.68308 
1 1 1 -9  -8  25 o 389.077 20.549  186.645   19.234  192.652   25.635  178.906   29.094  392.238 27.240  375.114 32.445  17.12347       42.36385 
1 1 1 -9  -8  26 o 388.499 23.602  188.273   22.032  191.862   36.496  186.215   27.636  380.819 40.307  382.497 30.171  -1.678497      50.34878 
1 1 1 -9  -8  27 f 64.067  27.685  -0.2401   7.8370  -0.2401   7.8370  0.0000    0.0000  64.067  27.685  ?       ?       0.000000       27.68523 
1 1 1 -9  -8  28 o 493.650 23.847  307.416   28.337  293.125   38.672  323.987   41.641  471.456 34.209  494.655 35.097  -23.19995      49.01066 
1 1 1 -9  -8  29 o 152.413 19.942  29.463    7.1619  31.809    10.311  27.275    9.9551  154.803 28.645  142.546 29.884  12.25699       41.39548 
1 1 1 -9  -8  30 o 259.555 31.176  90.466    19.145  0.0000    0.0000  90.466    19.145  ?       ?       259.555 31.176  0.000000       31.17582 
1 1 1 -9  -8  31 o 232.186 18.735  68.297    10.413  77.181    16.760  62.712    13.289  238.857 29.704  217.979 25.749  20.87788       39.31082 
1 1 1 -9  -8  32 o 245.064 17.034  75.778    10.015  76.978    12.306  73.423    17.236  244.251 21.075  229.372 31.996  14.87848       38.31265 
1 1 1 -9  -8  33 f 156.903 30.171  34.823    11.014  34.823    11.014  0.0000    0.0000  156.903 30.171  ?       ?       0.000000       30.17074 
1 1 1 -9  -7  1  o 462.414 19.140  260.653   21.321  245.835   30.473  274.864   29.843  446.430 28.421  472.877 26.244  -26.44659      38.68437 
1 1 1 -9  -7  2  o 211.308 14.598  54.416    7.4016  49.510    10.907  58.604    10.077  200.046 23.003  218.581 19.293  -18.53505      30.02257 
1 1 1 -9  -7  3  o 147.644 17.242  26.847    6.0303  0.0000    0.0000  26.847    6.0303  ?       ?       147.644 17.242  0.000000       17.24200 
1 1 1 -9  -7  4  o 256.494 13.884  80.000    8.5655  78.938    10.668  81.926    14.369  254.236 17.488  257.883 23.331  -3.647949      29.15720 
1 1 1 -9  -7  5  o 632.101 24.012  489.320   36.577  433.195   66.213  513.968   43.879  582.632 47.484  646.106 28.198  -63.47406      55.22578 
1 1 1 -9  -7  6  o 379.831 27.470  177.928   25.020  177.928   25.020  0.0000    0.0000  379.831 27.470  ?       ?       0.000000       27.46979 
1 1 1 -9  -7  7  o 603.515 24.183  445.778   35.164  441.243   51.426  449.760   48.189  595.542 35.935  602.560 33.255  -7.017700      48.96131 
1 1 1 -9  -7  8  o 336.258 15.138  137.380   12.258  129.357   15.841  149.354   19.353  325.425 20.263  349.178 23.086  -23.75314      30.71755 
1 1 1 -9  -7  9  o 658.677 28.711  532.379   45.547  0.0000    0.0000  532.379   45.547  ?       ?       658.677 28.711  0.000000       28.71099 
1 1 1 -9  -7  10 o 503.254 24.576  309.393   29.768  0.0000    0.0000  309.393   29.768  ?       ?       503.254 24.576  0.000000       24.57554 
1 1 1 -9  -7  11 o 337.138 13.810  137.805   11.217  119.584   16.334  154.066   15.430  312.954 21.754  355.985 18.013  -43.03079      28.24366 
1 1 1 -9  -7  12 o 520.554 22.054  329.709   27.654  308.743   38.707  351.568   39.522  501.453 32.142  535.615 30.692  -34.16199      44.44220 
1 1 1 -9  -7  13 o 675.394 34.315  559.581   55.769  559.581   55.769  0.0000    0.0000  675.394 34.315  ?       ?       0.000000       34.31506 
1 1 1 -9  -7  14 o 571.877 17.852  396.581   24.617  445.421   32.976  335.107   36.996  605.292 22.606  523.541 29.388  81.75098       37.07644 
1 1 1 -9  -7  15 o 435.232 21.927  230.508   22.966  190.394   37.198  255.216   29.195  391.639 39.899  457.192 26.564  -65.55267      47.93278 
1 1 1 -9  -7  16 o 133.903 16.830  22.059    5.3209  0.0000    0.0000  22.059    5.3209  ?       ?       133.903 16.830  0.000000       16.83041 
1 1 1 -9  -7  17 o 1009.77 49.950  1276.65   121.391 1220.04   173.775 1330.60   169.646 965.594 75.135  1013.98 69.724  -48.39044      102.5022 
1 1 1 -9  -7  18 o 80.000  15.085  8.0060    2.8067  9.0522    3.3170  5.3690    5.2662  84.945  16.770  70.751  24.871  14.19412       29.99676 
1 1 1 -9  -7  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -7  20 o 431.040 45.009  235.035   46.148  235.035   46.148  0.0000    0.0000  431.040 45.009  ?       ?       0.000000       45.00860 
1 1 1 -9  -7  21 o 441.450 25.658  239.318   27.228  246.410   40.613  233.529   36.695  443.410 38.314  432.741 35.434  10.66837       52.18741 
1 1 1 -9  -7  22 f 409.235 19.399  204.513   19.112  190.623   26.534  219.489   27.551  392.542 28.186  421.687 27.208  -29.14474      39.17539 
1 1 1 -9  -7  23 o 131.605 26.703  22.095    8.1938  0.0000    0.0000  22.095    8.1938  ?       ?       131.605 26.703  0.000000       26.70271 
1 1 1 -9  -7  24 o 255.972 19.242  80.616    11.804  68.062    17.368  91.393    16.092  231.160 31.976  270.989 24.873  -39.82945      40.51117 
1 1 1 -9  -7  25 o 691.547 31.815  604.378   52.975  630.423   77.898  581.968   72.257  688.255 47.166  663.466 45.384  24.78961       65.45492 
1 1 1 -9  -7  26 o 444.504 43.459  264.582   46.042  264.582   46.042  0.0000    0.0000  444.504 43.459  ?       ?       0.000000       43.45852 
1 1 1 -9  -7  27 o 57.300  23.397  1.7238    5.1204  3.9725    6.1488  -3.3634   9.2483  67.870  26.302  64.081  28.764  3.788918       38.97673 
1 1 1 -9  -7  28 o 282.828 17.217  99.077    11.700  76.854    20.159  110.365   14.368  238.892 36.077  297.195 20.144  -58.30319      41.32008 
1 1 1 -9  -7  29 o 289.264 32.121  111.305   22.054  0.0000    0.0000  111.305   22.054  ?       ?       289.264 32.121  0.000000       32.12083 
1 1 1 -9  -7  30 o 250.527 15.339  77.927    9.2332  81.511    12.974  74.250    13.143  252.963 21.446  240.477 22.915  12.48593       31.38513 
1 1 1 -9  -7  31 o 150.221 21.795  29.348    7.6740  33.532    10.193  23.873    11.659  157.449 27.833  128.095 36.140  29.35445       45.61566 
1 1 1 -9  -7  32 o 93.918  27.132  12.109    6.4957  12.109    6.4957  0.0000    0.0000  93.918  27.132  ?       ?       0.000000       27.13190 
1 1 1 -9  -7  33 o 222.346 21.347  64.573    11.318  69.453    15.896  59.554    16.119  222.522 30.381  202.235 34.235  20.28691       45.77208 
1 1 1 -9  -6  1  o 370.105 21.020  167.657   18.705  169.620   27.433  165.952   25.570  369.307 31.055  365.891 29.189  3.416077       42.61955 
1 1 1 -9  -6  2  o 323.726 26.236  129.456   20.329  0.0000    0.0000  129.456   20.329  ?       ?       323.726 26.236  0.000000       26.23639 
1 1 1 -9  -6  3  o 869.945 30.049  935.115   63.015  831.474   97.424  1009.66   82.626  803.568 50.474  897.666 38.214  -94.09784      63.30768 
1 1 1 -9  -6  4  o 397.810 15.644  192.481   14.995  191.244   20.097  194.035   22.523  395.301 21.135  397.524 23.574  -2.222839      31.66129 
1 1 1 -9  -6  5  o 156.503 20.009  30.327    7.3873  30.327    7.3873  0.0000    0.0000  156.503 20.009  ?       ?       0.000000       20.00868 
1 1 1 -9  -6  6  o 529.647 22.953  343.560   29.280  356.675   35.951  317.721   50.461  537.903 27.778  500.862 42.121  37.04105       50.45589 
1 1 1 -9  -6  7  o 320.655 16.035  125.153   12.374  115.826   18.525  132.667   16.628  306.537 25.256  329.202 21.032  -22.66516      32.86625 
1 1 1 -9  -6  8  o 153.885 14.220  28.950    5.2233  29.227    7.4279  28.680    7.3464  153.585 20.548  152.120 20.527  1.464600       29.04413 
1 1 1 -9  -6  9  o 472.060 27.042  273.692   30.689  0.0000    0.0000  273.692   30.689  ?       ?       472.060 27.042  0.000000       27.04164 
1 1 1 -9  -6  10 o 346.181 17.009  145.728   14.172  146.706   19.790  144.699   20.305  346.134 23.827  343.578 24.643  2.556671       34.27829 
1 1 1 -9  -6  11 o 712.372 23.584  618.386   40.504  597.740   58.067  637.952   56.527  696.593 34.636  720.520 32.581  -23.92725      47.55166 
1 1 1 -9  -6  12 o 187.363 14.928  42.768    6.6967  42.768    6.6967  0.0000    0.0000  187.363 14.928  ?       ?       0.000000       14.92793 
1 1 1 -9  -6  13 o 279.414 12.050  94.581    8.1093  127.055   12.318  69.740    10.773  323.564 15.817  239.128 18.812  84.43520       24.57788 
1 1 1 -9  -6  14 o 419.728 17.923  213.816   18.120  217.425   25.457  210.109   25.798  422.177 25.090  414.847 25.887  7.330261       36.05062 
1 1 1 -9  -6  15 o 988.148 45.445  1208.86   108.124 0.0000    0.0000  1208.86   108.124 ?       ?       988.148 45.445  0.000000       45.44486 
1 1 1 -9  -6  16 o 390.094 24.426  185.757   22.889  162.276   66.737  188.887   24.367  346.549 81.195  393.126 25.816  -46.57672      85.20075 
1 1 1 -9  -6  17 o 559.897 23.833  382.053   32.142  352.086   49.431  404.005   42.307  533.284 38.656  574.027 30.639  -40.74286      49.32619 
1 1 1 -9  -6  18 o 422.913 24.949  218.705   25.360  174.319   38.001  254.348   34.053  372.472 43.051  454.603 31.217  -82.13071      53.17759 
1 1 1 -9  -6  19 o 693.684 37.569  596.304   62.683  596.304   62.683  0.0000    0.0000  693.684 37.569  ?       ?       0.000000       37.56926 
1 1 1 -9  -6  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -6  21 o 629.196 23.870  484.366   36.194  441.079   60.102  508.997   45.337  591.921 42.337  642.864 29.289  -50.94244      51.48051 
1 1 1 -9  -6  22 o 512.399 37.351  329.616   45.888  0.0000    0.0000  329.616   45.888  ?       ?       512.399 37.351  0.000000       37.35125 
1 1 1 -9  -6  23 o 77.444  19.159  7.6090    3.5621  7.3458    4.8544  7.9160    5.2431  77.277  23.737  80.186  24.676  -2.909149      34.23976 
1 1 1 -9  -6  24 o 482.090 21.878  286.156   25.397  283.490   36.916  288.551   34.995  474.332 32.432  479.798 30.367  -5.465881      44.42912 
1 1 1 -9  -6  25 o 100.889 26.518  13.132    6.5425  13.132    6.5425  0.0000    0.0000  100.889 26.518  ?       ?       0.000000       26.51758 
1 1 1 -9  -6  26 o 342.542 15.205  143.715   12.543  158.154   19.798  134.034   16.211  356.047 23.158  328.826 20.523  27.22101       30.94304 
1 1 1 -9  -6  27 o 113.871 20.697  16.554    5.4802  16.568    6.6517  16.525    9.6693  112.767 25.081  111.769 33.327  0.9973679      41.71024 
1 1 1 -9  -6  28 o 131.145 27.067  22.631    8.2854  0.0000    0.0000  22.631    8.2854  ?       ?       131.145 27.067  0.000000       27.06667 
1 1 1 -9  -6  29 o 311.067 16.770  120.126   12.548  105.799   16.711  138.642   18.998  287.531 24.301  329.565 24.043  -42.03421      34.18488 
1 1 1 -9  -6  30 f 272.800 20.125  94.222    13.161  78.729    19.917  106.231   17.534  237.810 35.800  285.672 25.698  -47.86171      44.06905 
1 1 1 -9  -6  31 o 207.176 20.090  54.911    9.9226  54.911    9.9226  0.0000    0.0000  207.176 20.090  ?       ?       0.000000       20.09018 
1 1 1 -9  -6  32 o 151.467 19.900  29.680    7.1010  27.822    9.6155  31.908    10.532  141.475 29.123  151.252 29.901  -9.776947      41.74012 
1 1 1 -9  -6  33 o 64.072  23.960  4.5241    4.9893  3.2098    6.4573  6.4712    7.8595  64.516  26.301  76.593  29.722  -12.07718      39.68793 
1 1 1 -9  -5  1  o 397.636 23.735  194.273   22.682  0.0000    0.0000  194.273   22.682  ?       ?       397.636 23.735  0.000000       23.73491 
1 1 1 -9  -5  2  o 143.779 10.916  25.174    3.7607  24.039    6.2996  25.802    4.6877  139.173 19.265  145.239 13.524  -6.066299      23.53825 
1 1 1 -9  -5  3  o 253.494 12.718  78.086    7.7585  73.407    12.137  81.319    10.089  244.392 20.766  258.167 16.270  -13.77467      26.38104 
1 1 1 -9  -5  4  o 439.483 22.869  236.893   24.181  234.135   28.134  244.691   47.305  435.601 26.883  436.765 45.530  -1.164154      52.87438 
1 1 1 -9  -5  5  f 138.328 19.180  23.744    6.2332  23.744    6.2332  0.0000    0.0000  138.328 19.180  ?       ?       0.000000       19.17988 
1 1 1 -9  -5  6  o 172.942 8.6380  36.260    3.5951  32.597    5.4784  39.032    4.7646  163.336 14.029  179.207 11.067  -15.87096      17.86821 
1 1 1 -9  -5  7  o 193.153 14.930  45.545    6.9082  43.238    9.6206  48.000    9.9257  186.980 21.716  197.243 21.175  -10.26263      30.33080 
1 1 1 -9  -5  8  o 600.652 28.294  444.312   40.915  0.0000    0.0000  444.312   40.915  ?       ?       600.652 28.294  0.000000       28.29431 
1 1 1 -9  -5  9  o 552.607 24.115  373.737   32.095  355.773   52.720  384.315   40.455  532.126 41.362  558.265 30.128  -26.13898      51.17130 
1 1 1 -9  -5  10 o 212.358 12.080  54.755    6.1679  48.682    10.783  57.709    7.5194  198.602 22.909  217.771 14.383  -19.16904      27.04973 
1 1 1 -9  -5  11 o 476.182 28.429  278.134   32.534  278.134   32.534  0.0000    0.0000  476.182 28.429  ?       ?       0.000000       28.42925 
1 1 1 -9  -5  12 o 561.634 23.901  384.395   32.334  363.922   39.778  424.269   55.513  544.859 30.360  585.432 39.508  -40.57330      49.82604 
1 1 1 -9  -5  13 o 668.026 20.997  542.080   33.821  603.651   48.796  485.154   46.919  703.075 28.809  629.597 30.963  73.47797       42.29206 
1 1 1 -9  -5  14 o 411.990 18.692  206.116   18.544  200.466   27.628  210.748   25.016  404.702 28.458  415.633 25.047  -10.93036      37.91061 
1 1 1 -9  -5  15 o 157.562 14.336  30.284    5.3938  0.0000    0.0000  30.284    5.3938  ?       ?       157.562 14.336  0.000000       14.33644 
1 1 1 -9  -5  16 o 608.069 25.283  450.599   37.035  434.983   52.926  465.581   51.841  594.186 37.080  615.461 35.034  -21.27502      51.01306 
1 1 1 -9  -5  17 o 523.823 22.609  334.156   28.525  302.905   40.804  364.026   39.892  495.811 34.299  544.872 30.446  -49.06119      45.86322 
1 1 1 -9  -5  18 o 277.505 30.407  95.354    20.038  95.354    20.038  0.0000    0.0000  277.505 30.407  ?       ?       0.000000       30.40655 
1 1 1 -9  -5  19 o 311.216 20.106  118.192   15.026  116.367   22.925  119.567   19.896  306.417 31.435  311.760 26.690  -5.342987      41.23719 
1 1 1 -9  -5  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -5  21 o 790.949 89.382  890.164   167.692 0.0000    0.0000  890.164   167.692 ?       ?       790.949 89.382  0.000000       89.38239 
1 1 1 -9  -5  22 o 258.392 14.549  81.285    9.0396  75.096    12.449  88.187    13.147  247.155 21.064  268.097 20.467  -20.94189      29.36998 
1 1 1 -9  -5  23 o 661.724 30.321  544.942   48.311  464.416   72.207  610.204   65.004  594.905 50.759  693.611 38.976  -98.70593      63.99715 
1 1 1 -9  -5  24 o 102.862 26.278  13.603    6.5486  13.603    6.5486  0.0000    0.0000  102.862 26.278  ?       ?       0.000000       26.27798 
1 1 1 -9  -5  25 o 520.918 25.395  338.048   31.841  322.041   41.979  359.733   48.861  501.583 34.884  526.849 38.685  -25.26605      52.09016 
1 1 1 -9  -5  26 o 353.571 17.329  153.823   14.747  141.936   30.231  157.535   16.893  327.359 39.019  356.847 19.685  -29.48795      43.70312 
1 1 1 -9  -5  27 o 149.199 29.105  29.236    10.107  0.0000    0.0000  29.236    10.107  ?       ?       149.199 29.105  0.000000       29.10455 
1 1 1 -9  -5  28 o 333.300 16.969  137.481   13.609  128.953   18.690  147.105   19.856  318.566 24.490  340.470 24.316  -21.90366      34.51104 
1 1 1 -9  -5  29 o 209.702 15.842  54.617    7.9610  61.902    13.927  51.081    9.7026  217.778 27.071  200.974 20.274  16.80435       33.82104 
1 1 1 -9  -5  30 o 237.232 21.249  71.838    12.041  75.073    16.328  67.981    17.829  237.128 29.133  221.470 34.466  15.65848       45.12939 
1 1 1 -9  -5  31 o 153.729 18.990  30.246    6.8981  34.992    7.5534  6.3996    16.932  165.351 19.283  95.500  40.974  69.85040       45.28478 
1 1 1 -9  -5  32 o 91.269  23.155  11.248    5.1094  18.571    7.1699  3.6921    7.2830  116.338 26.164  68.618  27.947  47.72007       38.28349 
1 1 1 -9  -5  33 o 83.043  31.119  8.5559    8.4254  0.0000    0.0000  8.5559    8.4254  ?       ?       83.043  31.119  0.000000       31.11899 
1 1 1 -9  -4  1  o 580.999 28.397  416.738   39.711  400.193   83.619  421.556   45.123  544.862 64.839  582.512 32.212  -37.64923      72.39909 
1 1 1 -9  -4  2  o 623.952 26.400  479.070   39.678  477.013   50.991  482.227   63.171  618.600 34.277  616.670 42.694  1.930115       54.75171 
1 1 1 -9  -4  3  o 258.073 11.873  80.855    7.3778  79.261    8.9463  84.244    13.044  255.142 14.585  261.936 20.798  -6.794586      25.40216 
1 1 1 -9  -4  4  o 616.001 30.777  470.348   45.626  470.348   45.626  0.0000    0.0000  616.001 30.777  ?       ?       0.000000       30.77744 
1 1 1 -9  -4  5  o 593.543 24.182  432.395   34.579  410.573   49.277  453.563   48.535  572.737 35.817  603.431 33.446  -30.69366      49.00532 
1 1 1 -9  -4  6  o 91.097  12.536  10.244    2.6841  10.855    4.0277  9.7567    3.5999  92.801  18.625  88.033  17.554  4.767937       25.59382 
1 1 1 -9  -4  7  o 433.006 25.909  230.856   26.961  0.0000    0.0000  230.856   26.961  ?       ?       433.006 25.909  0.000000       25.90903 
1 1 1 -9  -4  8  o 360.465 14.279  157.838   12.402  165.948   20.733  153.319   15.476  367.695 23.479  354.574 18.139  13.12119       29.66906 
1 1 1 -9  -4  9  o 212.212 9.5640  54.576    4.8873  57.289    7.5247  52.597    6.4276  216.896 14.452  207.983 12.864  8.913559       19.34823 
1 1 1 -9  -4  10 o 726.032 35.548  652.695   62.119  646.393   71.967  671.114   123.027 719.178 41.627  708.748 72.940  10.42987       83.98223 
1 1 1 -9  -4  11 f 373.711 27.045  171.410   24.236  171.410   24.236  0.0000    0.0000  373.711 27.045  ?       ?       0.000000       27.04496 
1 1 1 -9  -4  12 o 529.758 19.915  341.075   25.425  345.321   29.823  329.780   48.642  532.398 23.259  515.857 39.354  16.54077       45.71351 
1 1 1 -9  -4  13 o 869.996 34.762  928.349   72.867  906.670   104.109 949.168   102.020 852.140 50.837  873.191 48.586  -21.05060      70.32053 
1 1 1 -9  -4  14 o 544.361 32.090  363.034   41.986  0.0000    0.0000  363.034   41.986  ?       ?       544.361 32.090  0.000000       32.08966 
1 1 1 -9  -4  15 o 562.496 19.621  384.055   26.605  369.682   38.805  396.804   36.546  549.974 29.332  570.458 26.609  -20.48370      39.60291 
1 1 1 -9  -4  16 o 240.477 11.289  70.070    6.5355  72.831    10.057  68.051    8.5987  244.596 17.139  236.620 15.132  7.975800       22.86297 
1 1 1 -9  -4  17 o 204.996 16.163  51.223    7.9345  51.223    7.9345  0.0000    0.0000  204.996 16.163  ?       ?       0.000000       16.16298 
1 1 1 -9  -4  18 o 587.289 24.364  420.862   34.470  444.903   49.648  398.490   47.895  600.711 34.378  568.162 35.088  32.54901       49.12217 
1 1 1 -9  -4  19 o 514.686 21.383  322.793   26.512  305.249   44.879  332.196   32.858  495.557 37.797  520.927 26.211  -25.36978      45.99573 
1 1 1 -9  -4  20 o 413.766 33.053  212.209   32.744  0.0000    0.0000  212.209   32.744  ?       ?       413.766 33.053  0.000000       33.05343 
1 1 1 -9  -4  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -4  22 o 47.693  18.592  1.6940    3.0864  -0.6984   4.4930  3.8315    4.2470  48.002  20.852  61.435  22.252  -13.43288      30.49531 
1 1 1 -9  -4  23 o 543.975 24.608  364.962   32.233  347.227   41.393  392.286   51.378  526.277 32.740  555.596 38.543  -29.31873      50.57145 
1 1 1 -9  -4  24 o 244.051 27.375  74.857    15.851  74.857    15.851  0.0000    0.0000  244.051 27.375  ?       ?       0.000000       27.37464 
1 1 1 -9  -4  25 o 221.110 17.436  60.228    9.2324  59.502    14.194  60.760    12.155  216.487 27.798  220.416 23.189  -3.929840      36.20033 
1 1 1 -9  -4  26 o 296.263 14.721  107.557   10.496  116.541   15.895  100.610   13.977  305.812 21.669  284.521 20.485  21.29105       29.81914 
1 1 1 -9  -4  27 o 385.809 25.310  188.365   23.445  90.429    57.167  208.166   25.706  218.173 81.199  404.807 26.448  -186.6344      85.39713 
1 1 1 -9  -4  28 o 175.325 20.006  38.761    8.3165  36.715    11.210  41.266    12.403  166.881 28.868  176.480 30.196  -9.599289      41.77481 
1 1 1 -9  -4  29 o 181.196 18.201  41.270    7.8542  45.292    11.576  37.839    10.692  185.994 26.531  169.497 27.035  16.49744       37.87867 
1 1 1 -9  -4  30 o 263.926 22.300  89.437    14.076  89.437    14.076  0.0000    0.0000  263.926 22.300  ?       ?       0.000000       22.29985 
1 1 1 -9  -4  31 f 150.877 19.206  29.209    6.8374  28.072    10.229  30.127    9.1925  141.732 30.779  149.551 26.426  -7.819016      40.56716 
1 1 1 -9  -4  32 o 72.281  27.651  5.6780    6.7335  0.0000    0.0000  5.6780    6.7335  ?       ?       72.281  27.651  0.000000       27.65082 
1 1 1 -9  -4  33 o 156.139 15.660  30.882    5.8236  27.500    10.384  32.434    7.0340  137.729 31.862  158.491 18.745  -20.76137      36.96702 
1 1 1 -9  -3  1  o 601.066 27.181  444.904   39.341  425.462   50.533  474.819   62.683  583.402 36.054  612.295 42.671  -28.89331      55.86348 
1 1 1 -9  -3  2  o 712.908 32.173  630.373   55.231  609.857   88.732  643.349   70.568  684.757 54.114  714.248 41.098  -29.49066      67.95070 
1 1 1 -9  -3  3  o 316.262 25.478  123.443   19.289  123.443   19.289  0.0000    0.0000  316.262 25.478  ?       ?       0.000000       25.47817 
1 1 1 -9  -3  4  o 557.098 26.908  382.334   36.084  394.182   51.561  370.961   50.516  559.945 38.373  542.891 38.798  17.05334       54.56878 
1 1 1 -9  -3  5  o 299.629 21.524  110.211   15.466  53.075    28.787  133.396   18.337  198.576 57.040  329.361 23.210  -130.7847      61.58109 
1 1 1 -9  -3  6  o 355.153 21.316  154.563   18.193  0.0000    0.0000  154.563   18.193  ?       ?       355.153 21.316  0.000000       21.31640 
1 1 1 -9  -3  7  o 389.394 15.244  184.366   14.303  178.167   18.957  192.559   21.794  381.627 20.652  396.196 22.882  -14.56973      30.82361 
1 1 1 -9  -3  8  o 494.252 22.036  298.838   26.228  298.174   33.905  299.828   41.388  491.450 28.701  490.092 35.214  1.358429       45.42876 
1 1 1 -9  -3  9  o 438.832 15.607  233.957   16.509  220.485   23.662  246.733   23.044  424.345 23.185  449.447 21.298  -25.10196      31.48205 
1 1 1 -9  -3  10 o 204.094 18.776  51.030    9.1479  51.030    9.1479  0.0000    0.0000  204.094 18.776  ?       ?       0.000000       18.77598 
1 1 1 -9  -3  11 o 649.947 18.067  512.944   28.322  514.237   34.793  510.404   48.762  649.791 22.212  644.511 31.433  5.280518       38.48844 
1 1 1 -9  -3  12 o 331.958 13.377  133.554   10.698  130.814   14.588  136.742   15.737  327.927 18.502  335.153 19.534  -7.226013      26.90487 
1 1 1 -9  -3  13 o 427.972 30.642  224.651   31.451  0.0000    0.0000  224.651   31.451  ?       ?       427.972 30.642  0.000000       30.64212 
1 1 1 -9  -3  14 o 190.117 14.163  43.968    6.4540  43.054    9.9377  44.635    8.4875  187.016 22.459  191.029 18.640  -4.013809      29.18700 
1 1 1 -9  -3  15 o 319.005 16.407  123.538   12.593  118.002   21.844  126.294   15.412  309.765 29.567  322.128 19.915  -12.36292      35.64891 
1 1 1 -9  -3  16 o 68.247  17.390  5.8603    2.8731  5.8603    2.8731  0.0000    0.0000  68.247  17.390  ?       ?       0.000000       17.39000 
1 1 1 -9  -3  17 o 465.954 16.774  263.453   18.838  265.416   28.058  261.842   25.420  466.211 25.020  463.506 22.786  2.704926       33.84083 
1 1 1 -9  -3  18 o 402.857 17.868  197.263   17.335  182.509   24.038  213.250   25.022  385.973 25.947  417.569 24.934  -31.59592      35.98566 
1 1 1 -9  -3  19 o 521.777 28.329  334.117   35.551  0.0000    0.0000  334.117   35.551  ?       ?       521.777 28.329  0.000000       28.32859 
1 1 1 -9  -3  20 o 119.705 20.442  17.915    5.6957  -37.1922  41.535  18.971    5.7500  120.252 56.440  123.349 19.993  -3.097046      59.87667 
1 1 1 -9  -3  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -3  22 o 344.856 17.582  145.148   14.590  139.972   25.182  147.764   17.901  334.600 31.546  347.032 21.472  -12.43234      38.15959 
1 1 1 -9  -3  23 o 387.890 31.733  188.965   29.457  188.965   29.457  0.0000    0.0000  387.890 31.733  ?       ?       0.000000       31.73265 
1 1 1 -9  -3  24 o 446.703 18.823  244.792   20.254  240.128   29.459  248.974   27.893  438.205 27.992  447.321 25.940  -9.115967      38.16348 
1 1 1 -9  -3  25 o 130.463 14.099  20.984    4.3704  13.576    5.8113  30.630    6.6309  102.618 23.903  157.095 17.797  -54.47703      29.80074 
1 1 1 -9  -3  26 o 221.508 16.889  60.597    8.9638  0.0000    0.0000  60.597    8.9638  ?       ?       221.508 16.889  0.000000       16.88925 
1 1 1 -9  -3  27 o 105.497 15.793  13.959    3.8988  16.718    6.6904  12.541    4.7976  113.091 25.154  98.666  20.797  14.42436       32.63829 
1 1 1 -9  -3  28 o 241.223 14.630  71.767    8.4801  65.870    12.284  77.136    11.721  227.708 22.645  248.001 19.739  -20.29240      30.04057 
1 1 1 -9  -3  29 o 285.444 34.213  110.981   23.108  110.981   23.108  0.0000    0.0000  285.444 34.213  ?       ?       0.000000       34.21322 
1 1 1 -9  -3  30 o 85.766  23.260  9.7793    4.9367  5.7887    7.4307  12.932    6.6051  75.226  28.978  97.627  27.078  -22.40108      39.66019 
1 1 1 -9  -3  31 o 112.069 17.102  16.077    4.4807  15.579    6.5116  16.524    6.1752  107.006 25.558  111.002 23.760  -3.995735      34.89655 
1 1 1 -9  -3  32 o 165.838 21.095  35.951    8.2551  77.124    65.296  35.282    8.3219  154.490 71.936  164.012 21.536  -9.522095      75.09084 
1 1 1 -9  -2  1  o 429.705 16.907  224.766   17.505  218.108   21.413  238.182   30.396  422.307 21.069  438.929 28.844  -16.62195      35.71897 
1 1 1 -9  -2  2  o 440.190 25.300  238.271   26.773  238.271   26.773  0.0000    0.0000  440.190 25.300  ?       ?       0.000000       25.29978 
1 1 1 -9  -2  3  o 490.990 17.898  293.666   21.180  278.467   32.744  304.600   27.772  474.714 28.704  498.555 23.137  -23.84085      36.86798 
1 1 1 -9  -2  4  o 115.149 8.6900  16.126    2.3980  10.064    3.9373  19.701    3.0234  89.260  18.862  127.214 9.9226  -37.95450      21.31318 
1 1 1 -9  -2  5  o 366.547 17.909  163.892   15.800  0.0000    0.0000  163.892   15.800  ?       ?       366.547 17.909  0.000000       17.90923 
1 1 1 -9  -2  6  o 128.053 10.909  19.997    3.3404  16.160    5.1069  22.866    4.4161  113.631 19.306  136.648 13.565  -23.01740      23.59510 
1 1 1 -9  -2  7  o 183.891 9.5369  41.021    4.2195  40.795    5.6729  41.301    6.3128  183.008 12.923  183.956 14.327  -0.9482117     19.29425 
1 1 1 -9  -2  8  o 293.022 14.426  104.399   10.174  108.334   13.071  98.349    16.207  297.868 18.263  282.565 23.984  15.30365       30.14631 
1 1 1 -9  -2  9  o 480.811 37.505  288.862   43.191  288.862   43.191  0.0000    0.0000  480.811 37.505  ?       ?       0.000000       37.50496 
1 1 1 -9  -2  10 o 640.885 19.509  499.665   30.149  587.750   42.989  414.400   42.295  693.190 25.732  580.374 30.291  112.8159       39.74500 
1 1 1 -9  -2  11 o 179.469 16.540  39.369    7.0860  30.586    17.055  41.202    7.7902  154.788 43.723  183.456 17.813  -28.66792      47.21247 
1 1 1 -9  -2  12 o 322.318 21.152  126.665   16.369  0.0000    0.0000  126.665   16.369  ?       ?       322.318 21.152  0.000000       21.15214 
1 1 1 -9  -2  13 o 594.842 23.321  430.433   33.426  415.407   47.568  445.091   46.980  581.826 34.013  602.767 32.403  -20.94104      46.97648 
1 1 1 -9  -2  14 o 390.323 21.490  185.385   20.173  178.080   29.448  191.844   27.690  380.596 32.355  395.776 29.185  -15.18027      43.57309 
1 1 1 -9  -2  15 o 290.307 20.072  102.683   13.982  104.293   18.352  100.456   21.585  291.623 26.351  285.112 31.904  6.510040       41.37926 
1 1 1 -9  -2  16 o 390.069 25.863  186.020   24.218  175.865   30.167  204.427   40.616  377.607 33.437  404.938 42.163  -27.33121      53.81166 
1 1 1 -9  -2  17 o 514.265 23.603  322.463   29.227  327.256   48.737  319.771   36.522  513.490 39.620  510.614 29.756  2.876343       49.54967 
1 1 1 -9  -2  18 o 276.584 11.918  92.723    7.9394  88.953    13.408  94.758    9.8523  269.757 20.747  279.319 14.662  -9.562653      25.40489 
1 1 1 -9  -2  19 o 518.460 23.514  328.289   29.355  0.0000    0.0000  328.289   29.355  ?       ?       518.460 23.514  0.000000       23.51379 
1 1 1 -9  -2  20 o 538.018 19.129  352.419   24.807  346.200   36.192  357.929   34.068  530.545 28.359  540.210 26.200  -9.664856      38.60919 
1 1 1 -9  -2  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -2  22 o 363.938 39.857  168.992   34.448  168.992   34.448  0.0000    0.0000  363.938 39.857  ?       ?       0.000000       39.85706 
1 1 1 -9  -2  23 o 769.902 41.509  761.632   76.868  681.044   100.763 873.819   118.887 705.650 59.707  795.446 62.407  -89.79608      86.36868 
1 1 1 -9  -2  24 o 203.133 16.248  50.689    7.9020  49.302    12.524  51.606    10.185  197.359 26.991  203.810 21.000  -6.451477      34.19837 
1 1 1 -9  -2  25 f 668.627 56.132  632.459   89.775  0.0000    0.0000  632.459   89.775  ?       ?       668.627 56.132  0.000000       56.13244 
1 1 1 -9  -2  26 f 122.131 14.194  18.473    4.1073  11.979    5.6096  25.979    6.0305  96.002  24.211  144.247 17.687  -48.24490      29.98306 
1 1 1 -9  -2  27 o 268.222 13.931  88.336    8.9903  91.793    17.830  87.157    10.411  266.749 28.109  265.593 16.315  1.156342       32.50081 
1 1 1 -9  -2  28 o 152.856 64.030  33.032    39.710  33.032    39.710  0.0000    0.0000  152.856 64.030  ?       ?       0.000000       64.02985 
1 1 1 -9  -2  29 o 244.147 18.465  74.941    10.803  63.487    17.783  81.640    13.600  213.474 35.768  252.472 22.550  -38.99812      42.28304 
1 1 1 -9  -2  30 o 128.044 18.213  20.963    5.4716  19.779    9.6530  21.523    6.6416  118.219 32.714  128.099 22.285  -9.879501      39.58261 
1 1 1 -9  -2  31 o 131.044 21.979  22.619    6.7077  0.0000    0.0000  22.619    6.7077  ?       ?       131.044 21.979  0.000000       21.97939 
1 1 1 -9  -2  32 o 69.758  25.071  5.8553    5.3784  -1.5765   11.414  7.9762    6.0978  70.806  31.855  78.337  26.804  -7.531273      41.63180 
1 1 1 -9  -1  1  o 118.050 14.468  17.155    4.0374  17.155    4.0374  0.0000    0.0000  118.050 14.468  ?       ?       0.000000       14.46848 
1 1 1 -9  -1  2  o 577.604 21.023  407.510   29.267  409.671   45.067  405.934   38.487  574.426 32.631  573.950 27.859  0.4765015      42.90601 
1 1 1 -9  -1  3  o 223.363 14.990  60.820    8.0365  40.517    10.052  96.780    13.378  180.518 23.633  281.131 19.838  -100.6134      30.85543 
1 1 1 -9  -1  4  o 553.470 30.997  379.659   41.253  0.0000    0.0000  379.659   41.253  ?       ?       553.470 30.997  0.000000       30.99697 
1 1 1 -9  -1  5  o 580.614 22.863  412.948   31.986  406.844   55.770  415.941   39.046  567.274 40.998  580.644 27.936  -13.37000      49.61097 
1 1 1 -9  -1  6  o 75.058  12.087  6.9966    2.1158  3.4327    3.0070  10.491    2.9777  55.284  18.825  91.996  13.835  -36.71221      23.36207 
1 1 1 -9  -1  7  o 363.355 15.067  160.525   13.188  152.744   18.737  168.163   18.566  352.958 22.100  370.721 20.827  -17.76361      30.36750 
1 1 1 -9  -1  8  o 456.283 26.455  256.122   29.017  256.122   29.017  0.0000    0.0000  456.283 26.455  ?       ?       0.000000       26.45497 
1 1 1 -9  -1  9  o 333.698 13.767  135.160   11.067  190.662   16.383  88.577    15.009  395.882 17.183  268.423 23.395  127.4591       29.02679 
1 1 1 -9  -1  10 o 644.572 22.035  506.264   34.239  479.919   48.609  532.204   48.235  624.174 32.368  658.130 30.440  -33.95532      44.43316 
1 1 1 -9  -1  11 o 774.220 38.164  740.409   71.114  0.0000    0.0000  740.409   71.114  ?       ?       774.220 38.164  0.000000       38.16387 
1 1 1 -9  -1  12 o 592.146 29.843  428.953   42.526  418.283   49.212  460.410   84.501  583.231 35.113  602.368 58.856  -19.13641      68.53391 
1 1 1 -9  -1  13 o 461.286 24.819  259.341   27.538  227.385   39.697  288.982   38.232  428.802 38.764  485.327 32.823  -56.52457      50.79379 
1 1 1 -9  -1  14 f 602.858 23.603  442.025   34.286  459.208   48.926  425.442   48.062  612.259 33.224  589.064 33.939  23.19482       47.49455 
1 1 1 -9  -1  15 o 482.098 28.434  284.166   32.947  284.166   32.947  0.0000    0.0000  482.098 28.434  ?       ?       0.000000       28.43388 
1 1 1 -9  -1  16 o 246.037 15.635  73.599    9.2392  73.673    14.321  73.547    12.092  244.882 24.555  245.303 20.609  -0.4206848     32.05703 
1 1 1 -9  -1  17 o 515.012 27.579  324.665   34.166  328.209   49.479  321.436   47.235  513.877 40.202  509.044 38.726  4.833008       55.82043 
1 1 1 -9  -1  18 o 179.886 16.404  39.553    7.0456  0.0000    0.0000  39.553    7.0456  ?       ?       179.886 16.404  0.000000       16.40364 
1 1 1 -9  -1  19 o 553.696 22.192  373.982   29.605  383.825   43.369  365.393   40.513  557.708 32.349  544.617 30.940  13.09137       44.76275 
1 1 1 -9  -1  20 o 344.939 14.775  144.545   12.275  140.816   17.093  148.517   17.640  339.356 20.965  348.524 21.063  -9.168213      29.71852 
1 1 1 -9  -1  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  -1  22 o 503.602 54.459  337.301   65.160  0.0000    0.0000  337.301   65.160  ?       ?       503.602 54.459  0.000000       54.45876 
1 1 1 -9  -1  23 o 410.595 19.188  206.785   18.968  195.307   33.331  212.283   23.068  391.502 35.655  414.549 23.141  -23.04654      42.50628 
1 1 1 -9  -1  24 o 162.969 20.801  33.194    7.9977  0.0000    0.0000  33.194    7.9977  ?       ?       162.969 20.801  0.000000       20.80073 
1 1 1 -9  -1  25 o 60.643  21.998  3.8264    4.1527  10.022    7.6947  1.2804    4.9327  90.514  30.110  55.296  22.813  35.21741       37.77691 
1 1 1 -9  -1  26 o 238.695 17.471  70.538    9.9983  74.674    16.955  68.332    12.380  240.104 29.896  233.115 22.267  6.988800       37.27694 
1 1 1 -9  -1  27 o 104.484 28.170  14.487    7.2666  14.487    7.2666  0.0000    0.0000  104.484 28.170  ?       ?       0.000000       28.17013 
1 1 1 -9  -1  28 o 183.090 12.374  41.226    5.4373  45.293    11.193  39.970    6.2206  186.682 25.501  179.660 14.464  7.021576       29.31761 
1 1 1 -9  -1  29 o 126.219 16.166  20.087    4.8132  42.696    12.312  16.008    5.2293  177.711 29.749  111.114 20.239  66.59715       35.98058 
1 1 1 -9  -1  30 o 179.221 22.644  41.840    9.5792  0.0000    0.0000  41.840    9.5792  ?       ?       179.221 22.644  0.000000       22.64368 
1 1 1 -9  -1  31 o 129.307 18.618  21.586    5.6449  27.987    10.082  18.663    6.8130  140.729 30.552  117.239 24.843  23.49003       39.37759 
1 1 1 -9  0   1  o 151.496 8.9695  27.854    3.2659  27.080    4.5462  28.679    4.6948  148.953 12.765  153.314 12.801  -4.361389      18.07764 
1 1 1 -9  0   2  o 547.677 23.752  367.604   31.331  327.848   37.917  453.174   55.627  514.562 30.661  601.061 38.538  -86.49890      49.24678 
1 1 1 -9  0   3  o 337.123 15.378  138.259   12.483  136.764   29.496  138.585   13.778  329.015 37.821  337.238 16.978  -8.222595      41.45670 
1 1 1 -9  0   4  o 72.344  20.394  6.5538    3.7144  0.0000    0.0000  6.5538    3.7144  ?       ?       72.344  20.394  0.000000       20.39383 
1 1 1 -9  0   5  o 503.909 17.222  309.182   20.920  307.684   29.634  310.672   29.537  500.449 24.603  502.951 24.398  -2.501740      34.64963 
1 1 1 -9  0   6  o 24.922  11.873  -2.5882   1.9717  -1.7846   2.8975  -3.2813   2.6909  34.757  15.802  29.610  14.039  5.146708       21.13724 
1 1 1 -9  0   7  o 203.484 14.941  50.513    7.2888  50.513    7.2888  0.0000    0.0000  203.484 14.941  ?       ?       0.000000       14.94108 
1 1 1 -9  0   8  o 309.299 10.197  115.864   7.6042  119.085   9.2868  109.312   13.247  313.340 12.300  299.277 18.423  14.06259       22.15198 
1 1 1 -9  0   9  o 631.596 24.873  487.892   37.853  479.000   53.696  496.677   53.370  621.426 35.944  633.238 35.047  -11.81219      50.20205 
1 1 1 -9  0   10 o 328.532 24.981  132.310   19.665  0.0000    0.0000  132.310   19.665  ?       ?       328.532 24.981  0.000000       24.98066 
1 1 1 -9  0   11 o 227.546 9.4281  62.682    5.1681  64.041    7.6626  61.548    6.9998  229.620 13.887  225.185 12.930  4.435501       18.97480 
1 1 1 -9  0   12 o 251.246 12.382  76.519    7.4874  75.626    11.218  77.236    10.054  249.090 18.794  252.004 16.619  -2.914642      25.08760 
1 1 1 -9  0   13 o 404.156 16.783  198.110   16.340  198.390   23.340  197.841   22.884  403.437 24.073  402.948 23.627  0.4895630      33.73035 
1 1 1 -9  0   14 o 168.160 22.331  34.913    8.8418  34.913    8.8418  0.0000    0.0000  168.160 22.331  ?       ?       0.000000       22.33051 
1 1 1 -9  0   15 o 365.067 14.612  161.551   12.852  162.624   17.204  160.195   19.334  365.680 19.558  362.543 22.196  3.137482       29.58320 
1 1 1 -9  0   16 o 253.787 10.830  78.014    6.6202  86.511    10.282  71.997    8.6522  266.762 16.039  243.411 14.793  23.35092       21.81964 
1 1 1 -9  0   17 o 405.617 23.578  200.938   22.990  0.0000    0.0000  200.938   22.990  ?       ?       405.617 23.578  0.000000       23.57816 
1 1 1 -9  0   18 o 382.492 16.605  177.750   15.297  186.090   23.228  171.364   20.328  389.854 24.808  374.510 22.587  15.34476       33.55051 
1 1 1 -9  0   19 o 274.118 13.539  91.240    8.9321  97.762    18.376  89.223    10.221  281.304 27.405  270.787 15.702  10.51691       31.58480 
1 1 1 -9  0   20 o 379.629 33.373  179.549   30.276  179.549   30.276  0.0000    0.0000  379.629 33.373  ?       ?       0.000000       33.37323 
1 1 1 -9  0   21 o 379.483 25.355  177.631   23.096  175.884   47.991  178.157   26.347  362.969 56.613  378.800 29.031  -15.83133      63.62275 
1 1 1 -9  0   22 o 798.959 106.265 1063.63   199.894 0.0000    0.0000  1063.63   199.894 ?       ?       798.959 106.265 0.000000       106.2646 
1 1 1 -9  0   23 o 485.943 29.632  296.203   34.598  0.0000    0.0000  296.203   34.598  ?       ?       485.943 29.632  0.000000       29.63174 
1 1 1 -9  0   24 o 128.465 16.623  20.517    5.0348  45.909    10.194  12.323    5.7905  191.405 22.488  97.709  24.574  93.69675       33.31045 
1 1 1 -9  0   25 o 194.943 16.815  46.990    7.8367  51.590    13.831  44.815    9.5106  199.677 29.585  189.026 21.206  10.65134       36.39980 
1 1 1 -9  0   26 o 227.950 31.539  68.119    16.892  68.119    16.892  0.0000    0.0000  227.950 31.539  ?       ?       0.000000       31.53904 
1 1 1 -9  0   27 o 203.039 17.439  51.382    8.4654  46.125    15.057  53.811    10.236  183.821 35.211  206.467 20.820  -22.64580      40.90562 
1 1 1 -9  0   28 o 275.881 15.321  94.309    10.164  107.753   14.486  81.273    14.265  291.920 20.689  251.501 23.776  40.41876       31.51692 
1 1 1 -9  0   29 o 204.759 16.669  52.588    8.1689  0.0000    0.0000  52.588    8.1689  ?       ?       204.759 16.669  0.000000       16.66910 
1 1 1 -9  0   30 o 42.827  19.144  -1.3514   4.0511  -6.4390   10.663  -0.4932   4.3794  62.963  29.233  46.780  20.449  16.18326       35.67568 
1 1 1 -9  0   31 o 219.943 15.378  60.760    8.1140  51.558    16.561  63.667    9.3077  185.081 38.325  223.996 17.347  -38.91502      42.06834 
1 1 1 -9  1   1  o 313.384 12.207  119.146   9.2183  116.718   12.108  122.495   14.218  309.569 16.258  316.716 18.678  -7.146637      24.76221 
1 1 1 -9  1   2  o 366.557 16.681  163.602   14.723  112.264   20.708  216.092   20.939  300.681 28.881  420.462 20.691  -119.7817      35.52761 
1 1 1 -9  1   3  o 404.911 19.998  200.308   19.489  0.0000    0.0000  200.308   19.489  ?       ?       404.911 19.998  0.000000       19.99825 
1 1 1 -9  1   4  o 503.931 22.288  310.924   27.048  312.068   34.594  309.123   43.387  502.574 28.630  496.687 36.436  5.887115       46.33826 
1 1 1 -9  1   5  o 240.004 9.4257  69.793    5.4509  68.580    7.7224  70.998    7.6952  237.433 13.528  241.634 13.242  -4.200394      18.93007 
1 1 1 -9  1   6  o 341.827 20.815  143.027   17.096  143.027   17.096  0.0000    0.0000  341.827 20.815  ?       ?       0.000000       20.81506 
1 1 1 -9  1   7  o 141.936 9.0750  24.463    3.0934  34.839    4.8386  17.290    4.0230  169.200 11.922  118.552 14.347  50.64760       18.65391 
1 1 1 -9  1   8  o 654.498 24.986  524.299   39.408  499.716   55.768  548.816   55.693  633.978 36.592  665.402 34.790  -31.42432      50.49032 
1 1 1 -9  1   9  o 561.295 27.150  385.948   36.682  0.0000    0.0000  385.948   36.682  ?       ?       561.295 27.150  0.000000       27.14980 
1 1 1 -9  1   10 o 790.580 44.094  777.698   83.827  726.038   147.908 802.144   101.745 735.121 84.898  797.623 53.140  -62.50214      100.1572 
1 1 1 -9  1   11 o 511.983 20.733  318.593   25.574  285.932   36.403  350.421   35.936  482.809 31.401  535.544 27.890  -52.73508      41.99892 
1 1 1 -9  1   12 o 1005.69 33.762  1237.41   81.858  1256.08   115.948 1218.85   115.582 1006.53 47.852  991.145 48.450  15.38837       68.09707 
1 1 1 -9  1   13 f 630.281 44.289  491.728   66.963  491.728   66.963  0.0000    0.0000  630.281 44.289  ?       ?       0.000000       44.28852 
1 1 1 -9  1   14 o 459.259 17.598  255.870   19.475  233.098   25.769  286.205   29.741  437.274 24.508  484.483 25.517  -47.20831      35.38002 
1 1 1 -9  1   15 o 285.572 13.369  98.881    9.1916  109.001   14.058  91.324    12.148  299.139 19.573  273.844 18.483  25.29453       26.92063 
1 1 1 -9  1   16 o 680.837 32.651  569.329   53.512  0.0000    0.0000  569.329   53.512  ?       ?       680.837 32.651  0.000000       32.65075 
1 1 1 -9  1   17 o 271.231 13.202  89.256    8.6187  87.682    12.829  90.552    11.636  267.941 19.975  272.640 17.775  -4.698822      26.73864 
1 1 1 -9  1   18 o 504.424 26.324  311.703   31.946  329.778   46.306  295.286   44.131  515.080 37.494  487.139 37.820  27.94135       53.25562 
1 1 1 -9  1   19 o 292.444 23.986  105.111   16.786  105.111   16.786  0.0000    0.0000  292.444 23.986  ?       ?       0.000000       23.98624 
1 1 1 -9  1   20 o 303.508 17.001  112.317   12.408  124.191   17.455  100.189   17.641  317.949 22.893  284.660 25.955  33.28882       34.60825 
1 1 1 -9  1   21 o 597.064 29.695  442.693   42.670  468.907   62.535  419.855   58.369  605.372 43.069  573.134 42.486  32.23859       60.49818 
1 1 1 -9  1   22 o 179.337 18.779  39.734    8.0101  0.0000    0.0000  39.734    8.0101  ?       ?       179.337 18.779  0.000000       18.77883 
1 1 1 -9  1   23 o 412.794 17.738  208.921   17.636  199.051   25.945  217.399   24.046  398.817 27.107  418.495 23.899  -19.67841      36.13792 
1 1 1 -9  1   24 o 84.057  18.353  9.0109    3.6197  1.7963    7.0705  11.573    4.2138  65.746  27.237  95.386  18.966  -29.63984      33.18970 
1 1 1 -9  1   25 o 236.111 18.113  69.097    10.246  61.790    12.813  82.059    17.065  220.839 24.440  252.864 28.447  -32.02496      37.50397 
1 1 1 -9  1   26 o 130.960 19.086  21.679    5.8569  14.657    10.381  24.957    7.0937  106.185 34.961  139.838 21.716  -33.65315      41.15642 
1 1 1 -9  1   27 o 134.475 16.625  22.683    5.2824  27.226    10.797  21.253    6.0568  141.242 32.360  129.003 20.102  12.23941       38.09550 
1 1 1 -9  1   28 o 344.991 27.306  155.928   22.558  0.0000    0.0000  155.928   22.558  ?       ?       344.991 27.306  0.000000       27.30593 
1 1 1 -9  1   29 o 102.056 23.843  13.933    5.7682  10.057    11.334  15.288    6.7009  92.999  35.798  106.134 26.289  -13.13499      44.41401 
1 1 1 -9  1   30 o 62.908  21.330  4.8505    3.8602  17.056    7.1682  -0.1349   4.5812  111.201 26.979  48.639  21.092  62.56292       34.24558 
1 1 1 -9  1   31 o 83.261  28.933  9.0646    7.1144  9.0646    7.1144  0.0000    0.0000  83.261  28.933  ?       ?       0.000000       28.93276 
1 1 1 -9  2   1  o 456.270 19.882  254.130   21.848  161.322   30.731  348.991   31.069  358.458 35.997  533.467 24.186  -175.0087      43.36764 
1 1 1 -9  2   2  o 340.870 17.208  141.611   14.116  0.0000    0.0000  141.611   14.116  ?       ?       340.870 17.208  0.000000       17.20843 
1 1 1 -9  2   3  o 331.516 12.767  133.393   10.199  132.822   15.865  133.796   13.315  329.494 20.039  331.376 16.697  -1.882263      26.08389 
1 1 1 -9  2   4  o 237.851 14.850  68.928    8.4848  65.215    12.077  72.548    11.923  230.036 22.014  243.045 20.511  -13.00963      30.08891 
1 1 1 -9  2   5  o 206.725 12.868  51.990    6.3902  51.990    6.3902  0.0000    0.0000  206.725 12.868  ?       ?       0.000000       12.86762 
1 1 1 -9  2   6  o 132.108 8.4609  21.188    2.6843  28.067    4.0851  15.961    3.5610  151.853 11.222  114.010 13.180  37.84281       17.31048 
1 1 1 -9  2   7  o 191.196 11.418  44.403    5.2467  46.273    8.6344  43.308    6.6062  194.219 18.643  188.436 14.636  5.783539       23.70193 
1 1 1 -9  2   8  o 235.856 14.041  67.623    7.9587  59.095    16.811  70.087    9.0355  216.790 33.173  239.924 15.685  -23.13382      36.69419 
1 1 1 -9  2   9  o 240.059 16.212  70.156    9.3409  0.0000    0.0000  70.156    9.3409  ?       ?       240.059 16.212  0.000000       16.21237 
1 1 1 -9  2   10 o 494.686 16.759  296.799   19.986  301.476   28.340  292.171   28.189  497.416 23.667  489.613 23.920  7.802826       33.64975 
1 1 1 -9  2   11 o 920.266 35.588  1038.32   78.919  1059.10   111.709 1017.62   111.508 922.378 50.356  903.549 51.329  18.82880       71.90543 
1 1 1 -9  2   12 o 380.607 23.756  176.577   21.720  176.577   21.720  0.0000    0.0000  380.607 23.756  ?       ?       0.000000       23.75591 
1 1 1 -9  2   13 o 270.180 11.804  88.417    7.6807  100.273   11.148  77.705    10.597  287.362 16.134  252.702 17.477  34.65984       23.78591 
1 1 1 -9  2   14 o 397.684 16.554  191.862   15.859  184.068   22.867  199.084   22.012  388.345 24.515  404.250 22.645  -15.90500      33.37347 
1 1 1 -9  2   15 o 469.111 22.675  268.094   25.604  0.0000    0.0000  268.094   25.604  ?       ?       469.111 22.675  0.000000       22.67455 
1 1 1 -9  2   16 o 478.399 24.262  279.391   27.931  287.684   40.195  271.648   38.839  482.678 34.726  469.021 34.543  13.65689       48.98027 
1 1 1 -9  2   17 o 520.069 17.888  328.597   22.427  333.976   32.178  323.517   31.273  522.576 25.583  514.393 25.259  8.183105       35.95185 
1 1 1 -9  2   18 o 463.047 23.071  262.022   25.710  252.134   36.747  271.503   35.984  450.986 34.001  468.769 31.987  -17.78375      46.68248 
1 1 1 -9  2   19 o 350.219 29.902  151.975   25.041  151.975   25.041  0.0000    0.0000  350.219 29.902  ?       ?       0.000000       29.90159 
1 1 1 -9  2   20 o 406.673 22.600  202.963   22.102  198.758   32.460  206.597   30.177  398.312 34.083  407.443 30.909  -9.131378      46.01103 
1 1 1 -9  2   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  2   22 o 407.606 29.189  208.280   28.533  0.0000    0.0000  208.280   28.533  ?       ?       407.606 29.189  0.000000       29.18879 
1 1 1 -9  2   23 f 651.383 24.408  527.706   38.316  514.735   59.767  536.757   49.926  628.496 39.591  650.245 31.900  -21.74939      50.84332 
1 1 1 -9  2   24 f 280.072 13.649  95.951    9.2011  103.945   14.100  90.023    12.143  289.266 20.320  269.676 18.767  19.59055       27.66085 
1 1 1 -9  2   25 o 157.522 21.668  31.437    8.0220  31.437    8.0220  0.0000    0.0000  157.522 21.668  ?       ?       0.000000       21.66759 
1 1 1 -9  2   26 o 163.178 12.934  32.777    5.0536  30.468    8.3170  34.128    6.3629  154.086 23.066  165.663 16.113  -11.57704      28.13621 
1 1 1 -9  2   27 o 94.933  16.177  11.442    3.5747  9.3115    6.8187  12.249    4.1979  85.581  28.341  97.655  18.482  -12.07402      33.83470 
1 1 1 -9  2   28 o 125.715 14.552  19.781    4.3351  25.832    9.1043  18.007    4.9299  138.059 28.267  118.855 17.721  19.20422       33.36309 
1 1 1 -9  2   29 o 58.877  22.103  3.5452    4.2547  7.0067    8.7169  2.4626    4.8749  80.951  31.332  57.486  23.060  23.46505       38.90330 
1 1 1 -9  2   30 o 177.506 20.619  40.847    8.6718  42.459    14.023  39.849    11.035  170.619 35.212  170.810 27.707  -0.1912384     44.80564 
1 1 1 -9  3   1  o 383.884 29.427  182.595   27.064  0.0000    0.0000  182.595   27.064  ?       ?       383.884 29.427  0.000000       29.42660 
1 1 1 -9  3   2  o 125.080 11.263  19.096    3.3647  19.149    4.2362  19.006    5.5381  124.832 14.315  123.501 19.197  1.331482       23.94712 
1 1 1 -9  3   3  o 346.098 12.331  145.317   10.287  158.027   14.582  132.727   14.513  360.182 16.816  329.739 18.303  30.44348       24.85506 
1 1 1 -9  3   4  o 311.755 13.088  118.006   9.8289  118.731   12.101  116.601   16.850  312.249 16.107  308.075 22.817  4.173828       27.92898 
1 1 1 -9  3   5  o 431.003 25.551  228.363   26.468  228.363   26.468  0.0000    0.0000  431.003 25.551  ?       ?       0.000000       25.55138 
1 1 1 -9  3   6  o 732.273 34.887  665.081   61.498  816.201   87.132  515.069   86.812  804.350 45.050  629.610 57.755  174.7402       73.24667 
1 1 1 -9  3   7  o 342.259 14.408  142.193   11.878  128.130   16.858  156.059   16.740  323.690 21.698  357.795 19.452  -34.10495      29.14091 
1 1 1 -9  3   8  o 189.998 14.941  43.995    6.7982  0.0000    0.0000  43.995    6.7982  ?       ?       189.998 14.941  0.000000       14.94071 
1 1 1 -9  3   9  o 128.100 13.865  20.089    4.2198  17.983    6.1398  21.974    5.8092  119.816 22.037  133.361 18.544  -13.54465      28.80137 
1 1 1 -9  3   10 o 751.516 29.224  689.453   52.920  702.974   74.948  676.010   74.734  754.699 41.292  739.753 42.018  14.94519       58.91146 
1 1 1 -9  3   11 o 57.293  21.045  3.1546    3.8181  3.1546    3.8181  0.0000    0.0000  57.293  21.045  ?       ?       0.000000       21.04509 
1 1 1 -9  3   12 o 537.961 19.870  351.259   25.762  363.940   33.982  334.122   39.504  546.583 25.825  522.494 31.462  24.08948       40.70420 
1 1 1 -9  3   13 o 198.747 10.424  47.872    4.9842  46.360    6.5846  49.900    7.6274  195.251 14.063  202.429 15.731  -7.177979      21.10011 
1 1 1 -9  3   14 o 346.984 20.921  146.665   17.444  0.0000    0.0000  146.665   17.444  ?       ?       346.984 20.921  0.000000       20.92109 
1 1 1 -9  3   15 o 454.565 18.429  251.038   20.183  233.248   28.719  268.400   28.371  436.418 27.395  468.773 25.161  -32.35443      37.19632 
1 1 1 -9  3   16 o 419.255 17.388  213.546   17.562  214.938   25.303  212.253   24.394  419.176 25.118  416.706 24.354  2.470703       34.98669 
1 1 1 -9  3   17 o 307.042 20.317  115.114   14.975  125.925   26.585  110.088   18.125  317.728 35.251  299.283 25.322  18.44550       43.40276 
1 1 1 -9  3   18 o 328.881 18.584  131.884   14.695  131.884   14.695  0.0000    0.0000  328.881 18.584  ?       ?       0.000000       18.58372 
1 1 1 -9  3   19 o 474.483 19.377  274.686   22.150  272.572   32.132  276.601   30.577  469.775 28.465  473.838 26.838  -4.063232      39.12246 
1 1 1 -9  3   20 o 345.481 19.708  146.213   16.370  145.777   24.360  146.572   22.105  341.789 29.820  343.782 26.846  -1.992920      40.12436 
1 1 1 -9  3   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  3   22 o 258.484 18.753  82.306    11.623  77.474    14.542  90.856    19.341  248.969 24.511  267.426 30.502  -18.45674      39.13039 
1 1 1 -9  3   23 o 193.969 10.790  45.840    5.0329  52.725    8.4311  42.029    6.2731  206.710 17.046  185.075 14.147  21.63564       22.15154 
1 1 1 -9  3   24 o 129.767 23.699  21.640    7.1510  21.640    7.1510  0.0000    0.0000  129.767 23.699  ?       ?       0.000000       23.69871 
1 1 1 -9  3   25 o 128.216 13.482  20.325    4.1109  22.090    7.3446  19.520    4.9608  130.611 24.183  124.782 16.901  5.829758       29.50342 
1 1 1 -9  3   26 o 118.062 14.101  17.350    3.9399  20.584    6.6427  15.595    4.8936  126.072 22.657  110.484 19.033  15.58829       29.59095 
1 1 1 -9  3   27 o 186.193 15.449  43.174    6.8821  0.0000    0.0000  43.174    6.8821  ?       ?       186.193 15.449  0.000000       15.44896 
1 1 1 -9  3   28 o 85.180  15.763  9.2836    3.1222  8.2954    7.0666  9.5233    3.4804  81.833  28.807  85.850  17.389  -4.016701      33.64854 
1 1 1 -9  3   29 o 283.917 13.635  100.050   9.3187  93.400    15.995  103.467   11.466  265.677 25.240  286.838 16.628  -21.16080      30.22484 
1 1 1 -9  3   30 o 108.633 34.508  17.132    10.170  17.132    10.170  0.0000    0.0000  108.633 34.508  ?       ?       0.000000       34.50777 
1 1 1 -9  4   1  o 489.027 16.795  291.019   19.799  291.386   27.986  290.652   28.016  487.352 23.858  486.717 23.915  0.6348877      33.78098 
1 1 1 -9  4   2  o 377.815 14.340  173.409   13.056  171.900   17.123  175.503   20.178  375.277 18.961  378.436 22.183  -3.158447      29.18221 
1 1 1 -9  4   3  o 390.880 18.335  186.284   17.254  190.028   28.112  184.022   21.854  391.593 29.964  387.265 23.485  4.327820       38.07034 
1 1 1 -9  4   4  o 195.980 14.712  46.848    6.9101  46.848    6.9101  0.0000    0.0000  195.980 14.712  ?       ?       0.000000       14.71209 
1 1 1 -9  4   5  o 434.461 22.026  230.694   23.028  286.460   32.698  175.823   32.435  482.434 28.197  375.005 36.278  107.4291       45.94778 
1 1 1 -9  4   6  o 718.203 31.448  635.097   54.396  628.890   69.780  644.713   86.847  709.910 40.887  712.565 50.817  -2.654663      65.22364 
1 1 1 -9  4   7  f 406.030 19.866  200.705   19.415  0.0000    0.0000  200.705   19.415  ?       ?       406.030 19.866  0.000000       19.86601 
1 1 1 -9  4   8  o 467.303 16.035  264.815   18.064  276.232   25.630  253.546   25.464  476.266 22.353  456.089 23.202  20.17749       32.21766 
1 1 1 -9  4   9  o 602.717 24.064  442.142   34.945  449.982   49.500  434.354   49.339  605.589 33.993  594.801 34.507  10.78778       48.43815 
1 1 1 -9  4   10 o 416.950 20.793  211.323   20.865  211.323   20.865  0.0000    0.0000  416.950 20.793  ?       ?       0.000000       20.79332 
1 1 1 -9  4   11 o 479.856 16.484  279.052   19.068  290.598   27.067  267.675   26.867  488.796 23.001  468.949 23.808  19.84677       33.10416 
1 1 1 -9  4   12 o 510.524 25.941  317.728   31.869  300.114   45.228  335.098   44.912  493.273 38.278  522.047 35.852  -28.77396      52.44623 
1 1 1 -9  4   13 o 284.181 16.311  98.120    11.144  92.545    23.351  99.764    12.681  272.406 36.418  286.304 18.444  -13.89767      40.82251 
1 1 1 -9  4   14 o 299.334 17.583  108.985   12.651  111.587   26.456  108.213   14.404  298.995 37.471  297.916 20.146  1.079498       42.54306 
1 1 1 -9  4   15 o 265.959 12.934  85.800    8.2797  84.873    11.908  86.667    11.520  263.801 18.821  266.704 17.997  -2.902557      26.04080 
1 1 1 -9  4   16 o 238.775 13.643  69.258    7.8321  70.512    10.410  67.622    11.890  240.370 18.070  234.876 21.196  5.493835       27.85327 
1 1 1 -9  4   17 o 488.979 35.209  296.798   41.287  296.798   41.287  0.0000    0.0000  488.979 35.209  ?       ?       0.000000       35.20949 
1 1 1 -9  4   18 o 391.833 16.860  186.847   15.911  196.190   22.952  178.203   22.078  399.923 23.881  381.021 24.125  18.90167       33.94537 
1 1 1 -9  4   19 o 448.750 17.636  245.529   19.069  231.412   25.333  263.986   28.967  433.698 24.292  462.667 26.038  -28.96991      35.61021 
1 1 1 -9  4   20 o 555.924 32.282  387.244   43.141  0.0000    0.0000  387.244   43.141  ?       ?       555.924 32.282  0.000000       32.28234 
1 1 1 -9  4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  4   22 o 573.153 20.761  405.468   28.681  421.168   38.359  385.564   43.191  579.391 27.501  550.047 32.672  29.34387       42.70582 
1 1 1 -9  4   23 o 352.522 20.361  154.165   17.255  154.165   17.255  0.0000    0.0000  352.522 20.361  ?       ?       0.000000       20.36095 
1 1 1 -9  4   24 o 234.199 12.794  67.148    7.2064  68.313    11.137  66.310    9.4521  233.940 19.907  231.485 17.032  2.455353       26.19908 
1 1 1 -9  4   25 o 164.087 13.752  33.221    5.3976  31.473    7.6325  34.970    7.6342  157.597 20.549  166.677 19.330  -9.080246      28.21214 
1 1 1 -9  4   26 o 233.972 22.796  69.960    12.713  0.0000    0.0000  69.960    12.713  ?       ?       233.972 22.796  0.000000       22.79585 
1 1 1 -9  4   27 f 65.467  19.406  5.4927    3.2860  11.314    6.2594  3.2779    3.8608  91.907  26.659  56.689  21.101  35.21849       33.99894 
1 1 1 -9  4   28 o 118.910 15.960  17.906    4.4662  25.814    9.4799  15.651    5.0634  136.653 29.593  109.664 19.856  26.98913       35.63689 
1 1 1 -9  4   29 o 72.096  27.337  5.6723    6.5449  5.6723    6.5449  0.0000    0.0000  72.096  27.337  ?       ?       0.000000       27.33691 
1 1 1 -9  5   1  o 206.180 12.435  51.685    6.1608  49.555    10.198  52.910    7.7310  200.442 21.405  208.211 15.491  -7.768677      26.42224 
1 1 1 -9  5   2  o 261.709 12.206  83.137    7.6908  78.498    14.143  85.084    9.1643  252.381 23.480  264.480 14.407  -12.09883      27.54778 
1 1 1 -9  5   3  o 679.785 38.823  577.662   63.451  577.662   63.451  0.0000    0.0000  679.785 38.823  ?       ?       0.000000       38.82333 
1 1 1 -9  5   4  o 362.584 19.584  160.358   17.079  180.200   24.225  140.749   24.083  382.868 26.369  337.241 29.888  45.62677       39.85773 
1 1 1 -9  5   5  o 245.908 12.137  73.362    7.1830  70.903    10.060  75.921    10.260  241.094 17.400  249.560 17.132  -8.466415      24.41910 
1 1 1 -9  5   6  o 546.159 30.201  366.165   39.666  0.0000    0.0000  366.165   39.666  ?       ?       546.159 30.201  0.000000       30.20072 
1 1 1 -9  5   7  o 861.581 33.682  910.812   69.926  891.588   98.932  930.003   98.847  845.022 48.701  863.731 47.587  -18.70917      68.09007 
1 1 1 -9  5   8  o 890.295 34.245  971.099   73.469  986.002   103.976 956.239   103.825 890.549 48.545  876.592 49.258  13.95697       69.15880 
1 1 1 -9  5   9  o 165.559 11.323  33.285    4.4986  35.379    6.0369  30.670    6.7461  170.365 14.825  158.123 17.991  12.24153       23.31227 
1 1 1 -9  5   10 o 188.727 20.520  43.680    9.1994  43.680    9.1994  0.0000    0.0000  188.727 20.520  ?       ?       0.000000       20.52037 
1 1 1 -9  5   11 o 202.176 10.744  49.540    5.2253  50.435    7.5484  48.717    7.2406  203.563 15.475  200.087 15.101  3.475861       21.62207 
1 1 1 -9  5   12 o 418.727 17.273  212.746   17.424  197.706   24.636  227.797   24.645  402.379 25.492  432.347 23.702  -29.96774      34.80832 
1 1 1 -9  5   13 o 362.337 22.098  160.081   19.238  0.0000    0.0000  160.081   19.238  ?       ?       362.337 22.098  0.000000       22.09758 
1 1 1 -9  5   14 o 667.459 26.280  543.975   42.265  530.671   59.863  557.198   59.682  655.173 38.010  671.834 36.938  -16.66144      53.00144 
1 1 1 -9  5   15 o 803.507 39.571  800.583   76.527  805.103   108.417 796.094   108.034 794.705 56.885  790.130 57.018  4.575073       80.54128 
1 1 1 -9  5   16 o 160.478 21.603  31.897    8.1573  31.897    8.1573  0.0000    0.0000  160.478 21.603  ?       ?       0.000000       21.60290 
1 1 1 -9  5   17 o 330.294 18.585  133.051   14.760  133.272   21.079  132.837   20.675  328.773 26.788  328.357 26.300  0.4160767      37.54078 
1 1 1 -9  5   18 o 246.939 12.503  74.088    7.4297  60.334    10.843  86.260    10.200  221.468 20.513  265.990 15.958  -44.52229      25.98934 
1 1 1 -9  5   19 o 306.458 19.139  115.093   14.089  0.0000    0.0000  115.093   14.089  ?       ?       306.458 19.139  0.000000       19.13870 
1 1 1 -9  5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  5   22 o 280.392 17.818  96.937    11.999  96.937    11.999  0.0000    0.0000  280.392 17.818  ?       ?       0.000000       17.81774 
1 1 1 -9  5   23 o 232.439 11.381  65.915    6.3673  74.559    10.889  61.423    7.8490  245.180 18.534  223.585 14.621  21.59499       23.60659 
1 1 1 -9  5   24 o 347.071 18.229  149.443   15.221  139.672   20.060  162.698   23.366  331.420 25.262  356.283 27.374  -24.86380      37.24953 
1 1 1 -9  5   25 o 353.318 28.271  162.301   23.914  0.0000    0.0000  162.301   23.914  ?       ?       353.318 28.271  0.000000       28.27124 
1 1 1 -9  5   26 o 292.137 15.127  105.792   10.632  107.467   16.996  104.715   13.628  288.337 24.652  288.032 19.717  0.3045044      31.56706 
1 1 1 -9  5   27 o 145.813 16.867  26.854    5.8282  35.897    11.749  23.902    6.7123  161.237 31.311  135.760 21.170  25.47655       37.79592 
1 1 1 -9  5   28 o 130.516 32.664  24.387    10.267  24.387    10.267  0.0000    0.0000  130.516 32.664  ?       ?       0.000000       32.66422 
1 1 1 -9  6   1  o 449.481 16.751  245.687   18.146  253.438   28.014  240.084   23.818  454.303 25.645  443.049 22.340  11.25491       34.01118 
1 1 1 -9  6   2  o 267.446 15.107  87.013    9.7149  87.013    9.7149  0.0000    0.0000  267.446 15.107  ?       ?       0.000000       15.10739 
1 1 1 -9  6   3  o 418.778 18.633  213.488   18.791  274.410   26.845  154.952   26.314  473.768 23.544  353.795 31.124  119.9731       39.02563 
1 1 1 -9  6   4  o 382.781 13.727  177.650   12.665  177.582   17.908  177.717   17.915  381.858 19.490  382.004 19.490  -0.1459656     27.56257 
1 1 1 -9  6   5  o 541.002 31.628  359.636   41.129  0.0000    0.0000  359.636   41.129  ?       ?       541.002 31.628  0.000000       31.62759 
1 1 1 -9  6   6  o 454.841 18.333  251.201   20.090  237.951   28.308  264.646   28.516  441.201 26.701  465.630 25.464  -24.42987      36.89671 
1 1 1 -9  6   7  o 254.912 12.486  78.764    7.6609  76.536    10.753  81.062    10.918  250.719 17.881  258.093 17.628  -7.373047      25.10933 
1 1 1 -9  6   8  o 486.590 19.575  287.392   22.948  264.796   32.392  310.161   32.516  465.483 28.967  504.344 26.801  -38.86047      39.46394 
1 1 1 -9  6   9  o 690.410 37.985  585.334   63.070  585.334   63.070  0.0000    0.0000  690.410 37.985  ?       ?       0.000000       37.98496 
1 1 1 -9  6   10 o 686.226 23.208  572.278   38.394  591.046   54.353  553.586   54.242  695.188 32.474  672.464 33.517  22.72467       46.66843 
1 1 1 -9  6   11 o 397.525 16.763  191.709   16.052  193.465   22.679  189.947   22.722  398.365 23.688  394.668 23.960  3.696259       33.69331 
1 1 1 -9  6   12 o 568.566 34.461  397.550   47.082  0.0000    0.0000  397.550   47.082  ?       ?       568.566 34.461  0.000000       34.46148 
1 1 1 -9  6   13 o 578.311 21.099  406.777   29.409  406.770   38.763  406.788   45.145  576.680 27.925  575.320 32.636  1.359680       42.95277 
1 1 1 -9  6   14 o 299.967 17.573  109.503   12.671  120.719   17.952  98.369    17.886  313.978 23.861  282.735 26.513  31.24301       35.66950 
1 1 1 -9  6   15 o 512.965 55.631  337.842   67.793  337.842   67.793  0.0000    0.0000  512.965 55.631  ?       ?       0.000000       55.63093 
1 1 1 -9  6   16 o 365.943 15.371  162.693   13.549  165.201   19.262  160.238   19.063  367.576 21.804  361.969 21.917  5.606384       30.91547 
1 1 1 -9  6   17 o 176.476 12.278  37.910    5.1986  38.761    7.2476  37.008    7.4609  177.771 17.098  173.501 18.077  4.269821       24.88165 
1 1 1 -9  6   18 o 347.403 21.262  148.146   17.747  0.0000    0.0000  148.146   17.747  ?       ?       347.403 21.262  0.000000       21.26208 
1 1 1 -9  6   19 o 260.286 14.269  82.607    8.9321  93.274    11.695  67.674    13.838  275.924 17.649  232.988 24.991  42.93590       30.59429 
1 1 1 -9  6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  6   21 o 247.634 24.240  76.925    14.306  76.925    14.306  0.0000    0.0000  247.634 24.240  ?       ?       0.000000       24.24009 
1 1 1 -9  6   22 o 52.777  18.432  3.0763    2.8895  -0.0074   4.3509  5.5093    3.8648  48.679  20.826  67.058  21.270  -18.37897      29.76757 
1 1 1 -9  6   23 o 33.075  15.236  -2.1172   2.8141  -10.7654  4.4699  3.5615    3.6221  31.072  15.435  57.530  20.587  -26.45864      25.73020 
1 1 1 -9  6   24 f 302.220 25.791  117.067   18.638  0.0000    0.0000  117.067   18.638  ?       ?       302.220 25.791  0.000000       25.79132 
1 1 1 -9  6   25 o 432.102 18.977  233.844   19.748  229.734   29.205  237.305   26.806  418.247 29.104  428.558 26.032  -10.31107      39.04745 
1 1 1 -9  6   26 o 47.217  19.345  1.1551    3.5150  -3.3810   6.4977  3.0316    4.1793  51.572  23.530  56.931  21.783  -5.359058      32.06488 
1 1 1 -9  6   27 o 132.773 48.447  28.148    20.182  28.148    20.182  0.0000    0.0000  132.773 48.447  ?       ?       0.000000       48.44674 
1 1 1 -9  6   28 f 78.565  23.042  8.2010    4.6536  3.5886    8.5993  10.111    5.5339  72.370  30.014  86.540  25.055  -14.16993      39.09769 
1 1 1 -9  7   1  o 485.771 36.141  293.230   42.081  293.230   42.081  0.0000    0.0000  485.771 36.141  ?       ?       0.000000       36.14108 
1 1 1 -9  7   2  o 285.338 15.606  98.979    10.710  120.965   12.334  31.613    21.590  315.438 16.251  158.967 50.254  156.4715       52.81597 
1 1 1 -9  7   3  o 769.009 38.204  731.436   70.706  745.519   99.979  717.345   100.008 767.109 54.337  751.647 55.503  15.46191       77.67267 
1 1 1 -9  7   4  o 167.640 16.601  34.380    6.6308  0.0000    0.0000  34.380    6.6308  ?       ?       167.640 16.601  0.000000       16.60147 
1 1 1 -9  7   5  o 198.638 11.254  47.854    5.3751  53.172    7.7736  42.983    7.4404  209.005 15.517  187.664 16.593  21.34041       22.71775 
1 1 1 -9  7   6  o 413.379 17.365  207.311   17.291  194.889   24.454  219.732   24.454  399.609 25.480  424.669 23.948  -25.05960      34.96795 
1 1 1 -9  7   7  o 873.500 29.230  929.963   61.555  936.781   87.065  923.149   87.039  872.490 41.452  865.984 41.755  6.506226       58.83622 
1 1 1 -9  7   8  o 182.096 13.349  40.311    5.8278  40.311    5.8278  0.0000    0.0000  182.096 13.349  ?       ?       0.000000       13.34912 
1 1 1 -9  7   9  o 670.279 26.977  547.275   43.566  573.777   61.638  520.817   61.586  683.503 37.497  650.513 39.399  32.98914       54.39016 
1 1 1 -9  7   10 o 532.266 21.305  344.289   27.323  333.415   38.621  355.184   38.658  521.875 30.790  538.924 29.829  -17.04938      42.86957 
1 1 1 -9  7   11 o 466.105 23.132  264.659   25.948  0.0000    0.0000  264.659   25.948  ?       ?       466.105 23.132  0.000000       23.13153 
1 1 1 -9  7   12 o 613.383 20.848  457.413   30.829  465.303   43.619  449.539   43.577  616.511 29.391  605.810 29.887  10.70093       41.91741 
1 1 1 -9  7   13 o 562.159 28.285  387.025   38.265  394.382   54.213  379.721   54.017  563.458 40.115  552.577 40.778  10.88068       57.20210 
1 1 1 -9  7   14 o 390.079 43.751  191.704   40.493  191.704   40.493  0.0000    0.0000  390.079 43.751  ?       ?       0.000000       43.75125 
1 1 1 -9  7   15 f 926.198 31.281  1056.11   69.846  1093.35   98.856  1018.99   98.699  933.596 43.983  899.978 45.574  33.61823       63.33626 
1 1 1 -9  7   16 o 529.927 27.124  345.550   34.587  338.932   49.086  352.075   48.742  519.378 39.441  529.960 38.356  -10.58282      55.01606 
1 1 1 -9  7   17 o 529.924 32.219  349.969   41.026  0.0000    0.0000  349.969   41.026  ?       ?       529.924 32.219  0.000000       32.21946 
1 1 1 -9  7   18 o 267.269 15.195  87.167    9.7644  81.795    12.397  95.946    15.848  257.827 20.075  278.343 23.812  -20.51547      31.14464 
1 1 1 -9  7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  7   20 o 401.258 29.777  203.703   28.641  0.0000    0.0000  203.703   28.641  ?       ?       401.258 29.777  0.000000       29.77726 
1 1 1 -9  7   21 o 154.014 18.277  29.567    6.6635  33.801    8.1242  20.863    11.648  164.037 20.995  125.105 36.389  38.93122       42.01133 
1 1 1 -9  7   22 o 147.919 11.210  26.782    3.9734  24.030    5.3045  30.300    5.9975  139.013 16.103  156.296 16.126  -17.28214      22.78909 
1 1 1 -9  7   23 o 119.378 20.759  18.245    5.7658  0.0000    0.0000  18.245    5.7658  ?       ?       119.378 20.759  0.000000       20.75909 
1 1 1 -9  7   24 o 227.303 14.213  63.775    7.7608  71.570    11.120  56.373    10.836  238.605 19.473  210.604 21.619  28.00098       29.09619 
1 1 1 -9  7   25 o 131.515 14.416  21.584    4.5023  26.713    9.3024  20.015    5.1451  140.738 28.359  125.644 17.431  15.09428       33.28762 
1 1 1 -9  7   26 o 145.581 44.161  32.893    16.871  32.893    16.871  0.0000    0.0000  145.581 44.161  ?       ?       0.000000       44.16104 
1 1 1 -9  7   27 o 149.041 13.901  27.738    4.9442  26.009    9.0342  28.478    5.9074  137.621 28.141  149.997 16.590  -12.37589      32.66755 
1 1 1 -9  8   1  o 85.282  15.719  9.0896    3.1172  12.533    4.9671  6.8522    4.0039  99.685  21.286  74.233  21.257  25.45208       30.08276 
1 1 1 -9  8   2  f 253.254 10.617  77.677    6.4768  86.441    9.1774  68.981    9.1420  266.845 14.298  238.102 15.996  28.74324       21.45485 
1 1 1 -9  8   3  o 405.259 23.720  200.301   23.106  0.0000    0.0000  200.301   23.106  ?       ?       405.259 23.720  0.000000       23.72029 
1 1 1 -9  8   4  o 320.476 13.936  124.481   10.756  133.997   18.508  119.627   13.218  331.366 23.283  313.780 17.518  17.58630       29.13738 
1 1 1 -9  8   5  o 861.865 33.657  908.470   69.897  912.555   98.833  904.383   98.864  858.132 47.896  854.158 48.137  3.973450       67.90577 
1 1 1 -9  8   6  o 686.141 26.742  573.140   44.213  554.231   62.513  592.065   62.541  671.602 38.719  694.611 37.432  -23.00861      53.85483 
1 1 1 -9  8   7  o 298.512 19.448  108.416   13.939  108.416   13.939  0.0000    0.0000  298.512 19.448  ?       ?       0.000000       19.44786 
1 1 1 -9  8   8  o 852.217 32.341  887.454   66.419  945.002   93.978  830.023   93.883  874.711 44.650  818.301 47.729  56.41052       65.35827 
1 1 1 -9  8   9  o 924.439 35.567  1047.89   79.232  1113.55   112.108 982.370   111.993 946.336 49.239  886.903 52.540  59.43384       72.00595 
1 1 1 -9  8   10 o 563.089 27.274  387.196   36.967  0.0000    0.0000  387.196   36.967  ?       ?       563.089 27.274  0.000000       27.27435 
1 1 1 -9  8   11 o 575.040 19.733  401.750   27.354  394.222   38.667  409.292   38.703  567.687 28.302  578.598 27.788  -10.91083      39.66351 
1 1 1 -9  8   12 o 734.271 28.640  659.735   50.673  687.094   71.735  632.487   71.591  744.611 40.052  713.529 41.741  31.08240       57.84867 
1 1 1 -9  8   13 f 367.047 29.170  165.904   25.636  165.904   25.636  0.0000    0.0000  367.047 29.170  ?       ?       0.000000       29.16961 
1 1 1 -9  8   14 o 567.726 30.241  396.800   41.299  377.425   47.324  458.693   84.583  551.526 35.734  594.471 59.744  -42.94464      69.61472 
1 1 1 -9  8   15 o 352.792 13.102  151.018   11.140  154.488   15.582  147.389   15.933  355.987 18.191  347.520 19.064  8.466614       26.35000 
1 1 1 -9  8   16 o 48.576  21.511  -1.6241   4.9930  0.0000    0.0000  -1.6241   4.9930  ?       ?       48.576  21.511  0.000000       21.51080 
1 1 1 -9  8   17 o 521.225 19.439  332.382   24.418  305.584   37.517  352.076   32.163  494.335 31.602  534.153 25.010  -39.81790      40.30124 
1 1 1 -9  8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  8   20 o 48.223  20.261  0.4927    3.9947  0.4927    3.9947  0.0000    0.0000  48.223  20.261  ?       ?       0.000000       20.26116 
1 1 1 -9  8   21 o 233.728 13.975  66.993    7.8499  62.110    12.843  69.905    9.9184  221.478 24.424  237.764 17.399  -16.28662      29.98765 
1 1 1 -9  8   22 o 273.343 12.810  91.492    8.4297  86.260    14.817  93.996    10.250  260.910 23.784  276.189 15.434  -15.27844      28.35266 
1 1 1 -9  8   23 o 78.491  19.332  7.9757    3.6389  3.3769    5.5846  11.369    4.7971  63.655  24.952  93.369  21.696  -29.71389      33.06550 
1 1 1 -9  8   24 o 150.053 12.674  27.816    4.5484  38.756    8.9065  23.957    5.2902  173.862 21.689  138.161 16.165  35.70084       27.05079 
1 1 1 -9  8   25 f 165.410 19.574  34.901    7.6653  28.934    11.277  40.026    10.451  143.555 33.199  174.167 25.620  -30.61246      41.93527 
1 1 1 -9  8   26 o 140.507 16.606  24.996    5.5243  26.440    7.6607  23.432    7.9738  141.605 23.212  131.775 25.988  9.829910       34.84472 
1 1 1 -9  9   1  o 615.677 23.346  461.233   34.639  511.434   45.726  393.631   53.062  646.899 29.355  564.545 39.175  82.35468       48.95249 
1 1 1 -9  9   2  o 227.054 11.326  62.475    6.1890  67.471    9.4921  58.780    8.1626  235.454 16.809  219.834 15.479  15.62071       22.85036 
1 1 1 -9  9   3  o 1127.28 66.465  1609.26   180.085 0.0000    0.0000  1609.26   180.085 ?       ?       1127.28 66.465  0.000000       66.46545 
1 1 1 -9  9   4  o 525.447 18.179  334.758   23.027  328.740   32.520  340.809   32.609  519.494 26.012  529.040 25.607  -9.545593      36.50165 
1 1 1 -9  9   5  o 694.371 27.235  587.036   45.567  587.618   64.435  586.452   64.448  691.707 38.740  691.003 38.788  0.7033691      54.82022 
1 1 1 -9  9   6  o 127.578 19.658  20.177    5.8605  20.177    5.8605  0.0000    0.0000  127.578 19.658  ?       ?       0.000000       19.65776 
1 1 1 -9  9   7  o 600.562 23.950  438.688   34.656  465.796   49.027  411.616   48.995  616.799 33.045  579.150 35.208  37.64838       48.28604 
1 1 1 -9  9   8  o 469.251 19.720  267.453   22.291  291.736   31.588  243.367   31.460  488.870 26.867  445.867 29.391  43.00278       39.82032 
1 1 1 -9  9   9  o 626.129 36.231  482.596   54.534  0.0000    0.0000  482.596   54.534  ?       ?       626.129 36.231  0.000000       36.23098 
1 1 1 -9  9   10 o 154.340 10.940  28.945    4.0499  34.503    6.0454  24.420    5.4549  168.139 15.052  141.047 16.320  27.09210       22.20122 
1 1 1 -9  9   11 o 233.644 11.002  66.160    6.1886  65.484    8.7738  66.829    8.7303  231.957 15.761  234.367 15.517  -2.410019      22.11762 
1 1 1 -9  9   12 o 656.065 32.567  529.822   51.421  518.180   71.857  542.041   73.616  642.324 46.656  656.979 46.718  -14.65497      66.02498 
1 1 1 -9  9   13 o 555.471 40.428  385.561   53.845  385.561   53.845  0.0000    0.0000  555.471 40.428  ?       ?       0.000000       40.42825 
1 1 1 -9  9   14 o 429.170 17.983  224.286   18.591  221.757   26.207  226.849   26.378  424.828 25.672  429.733 25.540  -4.905365      36.21242 
1 1 1 -9  9   15 o 233.281 13.082  66.191    7.3385  52.786    12.154  73.883    9.2061  206.011 24.944  246.133 15.573  -40.12190      29.40556 
1 1 1 -9  9   16 o 336.227 22.431  139.203   18.104  135.657   30.884  141.059   22.346  324.998 40.220  336.743 27.732  -11.74500      48.85373 
1 1 1 -9  9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  9   19 o 195.900 18.183  47.523    8.5015  47.523    8.5015  0.0000    0.0000  195.900 18.183  ?       ?       0.000000       18.18304 
1 1 1 -9  9   20 o 50.481  19.608  2.0344    3.4231  -3.4252   4.6481  8.5048    5.0602  42.487  19.576  81.707  24.045  -39.22028      31.00599 
1 1 1 -9  9   21 o 90.653  15.416  10.355    3.2533  10.981    4.1128  9.3083    5.3178  92.581  19.037  84.949  24.551  7.632744       31.06715 
1 1 1 -9  9   22 o 100.121 20.090  12.919    4.6870  7.8071    8.3710  15.253    5.6569  84.113  31.115  108.338 22.369  -24.22479      38.32156 
1 1 1 -9  9   23 o 78.626  24.507  7.9382    5.1527  9.3508    6.1628  4.6571    9.3926  84.989  26.847  78.330  31.799  6.658989       41.61649 
1 1 1 -9  9   24 o 53.412  22.712  0.5520    5.1196  2.6198    6.4449  -2.9844   8.4284  64.138  26.227  60.374  27.249  3.763477       37.81961 
1 1 1 -9  9   25 o 203.816 18.447  52.682    8.9789  52.682    8.9789  0.0000    0.0000  203.816 18.447  ?       ?       0.000000       18.44697 
1 1 1 -9  10  1  o 554.326 24.713  373.950   32.990  382.990   53.012  368.236   42.144  557.495 39.646  548.573 31.960  8.921387       50.92388 
1 1 1 -9  10  2  o 1524.55 116.445 3186.40   425.346 0.0000    0.0000  3186.40   425.346 ?       ?       1524.55 116.445 0.000000       116.4445 
1 1 1 -9  10  3  o 387.632 14.233  181.973   13.297  180.088   18.724  183.891   18.887  384.977 20.217  389.036 20.178  -4.058960      28.56321 
1 1 1 -9  10  4  o 855.101 34.185  893.901   70.430  903.094   99.600  884.708   99.607  854.092 48.502  845.096 49.031  8.995667       68.96745 
1 1 1 -9  10  5  o 880.467 42.485  954.792   90.042  954.792   90.042  0.0000    0.0000  880.467 42.485  ?       ?       0.000000       42.48506 
1 1 1 -9  10  6  o 690.860 25.459  580.940   42.390  588.088   65.076  575.671   55.869  691.240 39.155  685.546 33.861  5.694092       51.76612 
1 1 1 -9  10  7  o 789.024 30.735  760.956   58.434  748.671   82.613  773.255   82.664  777.492 44.194  790.510 43.482  -13.01770      61.99830 
1 1 1 -9  10  8  o 448.337 28.157  246.027   30.323  0.0000    0.0000  246.027   30.323  ?       ?       448.337 28.157  0.000000       28.15692 
1 1 1 -9  10  9  o 324.081 19.333  127.878   15.058  139.709   21.519  116.527   21.077  337.547 26.622  307.673 28.707  29.87451       39.15073 
1 1 1 -9  10  10 o 392.073 14.283  186.367   13.497  192.212   19.188  180.641   18.990  397.355 20.067  385.107 20.499  12.24844       28.68597 
1 1 1 -9  10  11 o 416.070 17.844  210.442   17.883  206.333   31.174  212.457   21.832  408.876 31.831  417.358 21.743  -8.482086      38.54799 
1 1 1 -9  10  12 f 213.013 15.914  55.332    8.1248  55.332    8.1248  0.0000    0.0000  213.013 15.914  ?       ?       0.000000       15.91383 
1 1 1 -9  10  13 o 442.225 23.639  239.594   25.147  218.868   35.473  260.532   35.653  418.759 35.419  458.289 32.433  -39.53021      48.02553 
1 1 1 -9  10  14 o 402.907 22.065  199.013   21.381  189.325   30.149  208.815   30.326  389.522 32.352  409.778 30.882  -20.25580      44.72498 
1 1 1 -9  10  15 o 393.578 21.040  190.065   19.919  0.0000    0.0000  190.065   19.919  ?       ?       393.578 21.040  0.000000       21.03973 
1 1 1 -9  10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  10  18 o 116.249 18.364  16.980    4.9830  16.980    4.9830  0.0000    0.0000  116.249 18.364  ?       ?       0.000000       18.36393 
1 1 1 -9  10  19 o 456.142 21.511  258.609   23.622  253.174   30.143  267.260   38.029  446.823 28.085  453.190 35.030  -6.367279      44.89819 
1 1 1 -9  10  20 o 266.467 17.504  87.881    11.198  87.163    15.914  88.586    15.760  261.812 25.501  264.210 25.005  -2.397980      35.71470 
1 1 1 -9  10  21 o 300.902 17.852  112.482   12.910  0.0000    0.0000  112.482   12.910  ?       ?       300.902 17.852  0.000000       17.85204 
1 1 1 -9  10  22 o 232.359 16.740  67.230    9.3277  67.795    13.279  66.679    13.105  229.535 24.333  227.689 24.212  1.846298       34.32673 
1 1 1 -9  10  23 o 243.955 20.935  75.683    12.211  83.546    14.901  59.611    21.304  254.004 24.608  198.604 45.421  55.40051       51.65878 
1 1 1 -9  10  24 o 182.252 21.100  42.751    9.1125  42.751    9.1125  0.0000    0.0000  182.252 21.100  ?       ?       0.000000       21.09958 
1 1 1 -9  10  25 o 88.554  18.594  10.224    3.8485  3.0368    6.5236  14.060    4.7662  65.052  26.467  103.825 19.736  -38.77341      33.01536 
1 1 1 -9  11  1  o 902.268 43.303  1002.13   94.051  0.0000    0.0000  1002.13   94.051  ?       ?       902.268 43.303  0.000000       43.30275 
1 1 1 -9  11  2  o 415.108 22.572  209.616   22.536  194.307   31.822  225.019   31.920  397.746 33.449  428.706 31.051  -30.95938      45.63985 
1 1 1 -9  11  3  o 782.202 33.589  748.061   63.282  782.642   81.152  694.404   101.086 797.172 42.318  744.885 56.635  52.28632       70.69917 
1 1 1 -9  11  4  o 921.465 44.243  1048.12   98.137  1048.12   98.137  0.0000    0.0000  921.465 44.243  ?       ?       0.000000       44.24291 
1 1 1 -9  11  5  o 747.535 27.053  680.936   48.743  652.678   74.731  701.858   64.303  726.735 42.783  756.473 35.307  -29.73779      55.47020 
1 1 1 -9  11  6  o 430.917 17.841  225.394   18.521  212.136   26.102  238.837   26.284  416.703 26.077  442.506 24.701  -25.80246      35.91820 
1 1 1 -9  11  7  o 535.492 26.716  350.190   34.430  335.742   70.663  354.688   39.426  513.475 58.018  537.998 30.479  -24.52240      65.53644 
1 1 1 -9  11  8  o 472.875 23.898  272.740   27.194  257.116   55.415  277.696   31.211  450.551 51.892  476.431 27.248  -25.88046      58.61101 
1 1 1 -9  11  9  o 222.321 17.007  60.269    9.0591  56.331    13.092  63.886    12.548  213.425 25.941  227.999 23.115  -14.57396      34.74574 
1 1 1 -9  11  10 o 317.990 19.215  123.248   14.683  147.632   20.733  98.714    20.797  347.067 24.909  282.099 31.049  64.96762       39.80621 
1 1 1 -9  11  11 o 493.945 29.414  300.306   34.918  300.306   34.918  0.0000    0.0000  493.945 29.414  ?       ?       0.000000       29.41444 
1 1 1 -9  11  12 o 474.679 19.762  274.787   22.597  269.438   31.799  280.245   32.118  467.534 28.304  476.948 28.017  -9.414520      39.82547 
1 1 1 -9  11  13 o 316.124 14.419  121.538   10.975  124.473   14.255  117.265   17.200  319.148 18.581  308.661 23.252  10.48730       29.76432 
1 1 1 -9  11  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  11  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  11  16 o 97.307  16.302  11.863    3.6944  11.165    4.7490  12.934    5.8795  93.436  21.500  100.275 24.499  -6.838478      32.59528 
1 1 1 -9  11  17 o 186.103 23.178  43.554    10.189  43.554    10.189  0.0000    0.0000  186.103 23.178  ?       ?       0.000000       23.17850 
1 1 1 -9  11  18 o 159.856 14.276  31.452    5.4517  28.372    7.4334  35.037    8.0195  150.025 21.106  167.243 20.275  -17.21837      29.26699 
1 1 1 -9  11  19 o 123.531 13.352  18.851    3.9189  22.680    5.4899  14.873    5.5958  134.687 17.281  107.361 22.318  27.32574       28.22658 
1 1 1 -9  11  20 o 259.182 20.369  84.201    12.643  0.0000    0.0000  84.201    12.643  ?       ?       259.182 20.369  0.000000       20.36950 
1 1 1 -9  11  21 o 88.277  21.016  10.160    4.4141  6.9446    6.1613  13.551    6.3269  76.668  26.906  100.998 25.844  -24.33016      37.30723 
1 1 1 -9  11  22 o 99.103  17.552  12.563    4.0457  7.5167    6.0895  16.550    5.4129  78.192  26.785  113.082 20.585  -34.89070      33.78173 
1 1 1 -9  11  23 o 289.656 21.407  107.275   14.864  107.275   14.864  0.0000    0.0000  289.656 21.407  ?       ?       0.000000       21.40723 
1 1 1 -9  11  24 o 69.486  21.414  6.2198    3.9469  11.209    6.1437  2.7139    5.1502  91.094  26.408  59.351  23.739  31.74276       35.50893 
1 1 1 -9  12  1  o 1477.80 64.909  2750.22   231.016 2753.93   297.155 2744.54   367.289 1457.71 84.803  1426.18 107.463 31.52844       136.8935 
1 1 1 -9  12  2  f 460.670 16.372  257.204   18.180  250.872   25.650  263.596   25.771  453.989 23.482  465.466 23.004  -11.47656      32.87235 
1 1 1 -9  12  3  f 674.290 29.149  554.957   47.340  563.041   61.406  543.114   74.326  676.690 37.737  661.308 46.857  15.38239       60.16381 
1 1 1 -9  12  4  o 478.720 36.068  282.376   41.379  282.376   41.379  0.0000    0.0000  478.720 36.068  ?       ?       0.000000       36.06789 
1 1 1 -9  12  5  o 302.585 16.191  111.198   11.784  109.762   14.940  113.562   19.171  300.031 20.753  304.289 26.356  -4.257965      33.54646 
1 1 1 -9  12  6  o 751.268 30.016  690.525   54.332  695.221   76.879  685.839   76.796  748.743 42.707  743.540 42.964  5.203857       60.57901 
1 1 1 -9  12  7  o 827.992 46.237  855.073   92.060  0.0000    0.0000  855.073   92.060  ?       ?       827.992 46.237  0.000000       46.23749 
1 1 1 -9  12  8  o 319.497 13.136  123.755   10.110  134.648   14.659  113.872   13.963  332.627 18.325  305.707 19.013  26.91937       26.40642 
1 1 1 -9  12  9  o 313.136 13.077  118.913   9.8641  125.597   14.028  112.376   13.873  321.157 18.166  303.594 19.023  17.56281       26.30423 
1 1 1 -9  12  10 o 233.900 20.351  67.058    11.378  67.058    11.378  0.0000    0.0000  233.900 20.351  ?       ?       0.000000       20.35059 
1 1 1 -9  12  11 o 251.591 15.808  77.137    9.5534  77.429    12.232  76.681    15.297  251.296 20.336  248.896 25.832  2.400482       32.87601 
1 1 1 -9  12  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  12  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  12  14 o 283.668 17.379  98.556    11.845  99.013    17.379  98.159    16.186  281.909 25.821  281.251 24.069  0.6576843      35.29947 
1 1 1 -9  12  15 o 552.002 29.043  382.142   38.568  377.166   54.490  387.138   54.599  537.265 42.352  544.859 41.826  -7.593567      59.52400 
1 1 1 -9  12  16 o 104.485 27.635  14.174    7.0771  14.174    7.0771  0.0000    0.0000  104.485 27.635  ?       ?       0.000000       27.63538 
1 1 1 -9  12  17 o 251.602 11.732  77.185    7.1065  73.589    9.8463  81.094    10.267  244.379 16.791  256.629 16.662  -12.24988      23.65474 
1 1 1 -9  12  18 o 187.944 13.896  43.412    6.2608  43.184    7.6987  43.858    10.758  186.544 17.291  185.489 24.632  1.055298       30.09516 
1 1 1 -9  12  19 o 249.760 23.452  79.094    13.976  0.0000    0.0000  79.094    13.976  ?       ?       249.760 23.452  0.000000       23.45219 
1 1 1 -9  12  20 o 229.781 12.902  64.886    7.1284  64.436    10.084  65.336    10.078  226.848 18.575  228.501 18.425  -1.653290      26.16330 
1 1 1 -9  12  21 o 110.071 18.703  15.516    4.7923  12.949    6.6246  18.334    6.9412  98.324  27.059  117.540 25.216  -19.21616      36.98703 
1 1 1 -9  12  22 o 97.315  34.771  12.224    10.329  12.224    10.329  0.0000    0.0000  97.315  34.771  ?       ?       0.000000       34.77137 
1 1 1 -9  12  23 o 264.870 13.959  86.966    8.8948  93.412    12.801  80.949    12.368  271.090 19.694  251.723 20.530  19.36633       28.44852 
1 1 1 -9  13  1  o 160.833 12.781  31.478    4.9221  33.410    6.5662  28.999    7.4366  165.279 16.684  153.279 20.619  11.99953       26.52314 
1 1 1 -9  13  2  o 124.674 14.627  19.066    4.3191  20.096    6.1277  18.049    6.0887  127.103 20.680  120.119 21.798  6.983139       30.04701 
1 1 1 -9  13  3  o 617.772 45.029  474.506   66.697  474.506   66.697  0.0000    0.0000  617.772 45.029  ?       ?       0.000000       45.02881 
1 1 1 -9  13  4  o 834.810 41.439  861.988   83.257  921.453   117.726 802.488   117.761 853.894 57.441  793.742 61.943  60.15179       84.47706 
1 1 1 -9  13  5  f 529.828 21.974  341.678   28.047  376.463   39.732  307.130   39.597  554.314 29.799  499.650 33.011  54.66333       44.47156 
1 1 1 -9  13  6  o 642.544 36.900  509.915   57.001  0.0000    0.0000  509.915   57.001  ?       ?       642.544 36.900  0.000000       36.90026 
1 1 1 -9  13  7  o 988.960 38.754  1210.65   92.351  1342.38   130.708 1079.36   130.499 1030.74 52.701  918.675 59.153  112.0652       79.22424 
1 1 1 -9  13  8  o 376.471 21.395  173.013   19.365  197.646   27.592  149.099   27.186  400.746 28.709  346.685 32.874  54.06030       43.64557 
1 1 1 -9  13  9  o 314.897 40.267  125.397   29.913  125.397   29.913  0.0000    0.0000  314.897 40.267  ?       ?       0.000000       40.26715 
1 1 1 -9  13  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  13  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  13  12 o 338.040 19.739  140.101   16.039  0.0000    0.0000  140.101   16.039  ?       ?       338.040 19.739  0.000000       19.73899 
1 1 1 -9  13  13 o 287.209 17.248  101.019   11.905  91.720    15.108  116.248   19.334  272.018 23.228  305.332 26.490  -33.31360      35.23133 
1 1 1 -9  13  14 f 252.825 20.312  79.026    12.294  74.060    15.118  88.722    21.124  242.801 26.205  262.662 34.118  -19.86136      43.02052 
1 1 1 -9  13  15 o 199.931 17.717  49.382    8.4632  49.382    8.4632  0.0000    0.0000  199.931 17.717  ?       ?       0.000000       17.71705 
1 1 1 -9  13  16 o 202.786 13.198  50.341    6.4263  52.754    7.6694  44.655    11.774  207.083 15.452  186.842 26.874  20.24171       30.99976 
1 1 1 -9  13  17 o 270.987 18.145  90.951    11.802  87.947    16.503  94.097    16.886  262.806 26.366  272.093 26.022  -9.286743      37.04439 
1 1 1 -9  13  18 o 334.203 22.436  140.571   17.998  0.0000    0.0000  140.571   17.998  ?       ?       334.203 22.436  0.000000       22.43605 
1 1 1 -9  13  19 o 83.181  19.192  8.9518    3.7756  3.1799    4.6855  19.640    6.3760  59.719  23.009  123.208 22.254  -63.48888      32.01032 
1 1 1 -9  13  20 o 143.061 19.064  25.993    6.4205  20.490    9.2258  31.162    8.9409  122.246 31.169  154.421 24.824  -32.17451      39.84628 
1 1 1 -9  13  21 o 127.000 35.873  23.060    11.481  23.060    11.481  0.0000    0.0000  127.000 35.873  ?       ?       0.000000       35.87344 
1 1 1 -9  13  22 o 298.989 15.014  111.132   10.803  116.104   15.763  106.729   14.834  300.834 21.852  288.701 21.436  12.13373       30.61125 
1 1 1 -9  14  1  o 174.683 12.861  37.108    5.3860  33.643    7.0756  41.883    8.3052  165.653 17.980  184.915 18.868  -19.26183      26.06295 
1 1 1 -9  14  2  o 542.717 31.611  361.313   41.238  361.313   41.238  0.0000    0.0000  542.717 31.611  ?       ?       0.000000       31.61054 
1 1 1 -9  14  3  o 473.212 25.186  273.382   28.670  276.983   40.484  269.760   40.608  473.683 35.663  467.252 36.283  6.431122       50.87488 
1 1 1 -9  14  4  o 535.540 22.334  349.279   28.813  385.164   40.849  313.750   40.646  560.395 30.306  504.694 33.549  55.70135       45.21075 
1 1 1 -9  14  5  o 563.820 33.549  391.698   45.460  0.0000    0.0000  391.698   45.460  ?       ?       563.820 33.549  0.000000       33.54871 
1 1 1 -9  14  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  14  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  14  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  14  9  o 165.587 16.370  33.637    6.4588  44.552    9.1650  22.868    9.1034  190.097 20.283  133.762 29.026  56.33562       35.41010 
1 1 1 -9  14  10 o 331.226 13.868  133.394   11.066  133.445   15.421  133.339   15.887  330.152 19.434  329.873 20.043  0.2782593      27.91773 
1 1 1 -9  14  11 o 390.834 26.387  189.391   24.752  0.0000    0.0000  189.391   24.752  ?       ?       390.834 26.387  0.000000       26.38671 
1 1 1 -9  14  12 o 56.024  23.601  0.5543    5.4427  -0.6246   7.4553  1.8995    7.9640  62.394  26.983  69.801  28.911  -7.407173      39.54602 
1 1 1 -9  14  13 o 204.059 14.524  50.988    7.1085  44.259    9.0188  62.024    11.551  188.777 20.097  223.352 21.694  -34.57535      29.57221 
1 1 1 -9  14  14 o 276.005 14.029  93.114    9.3174  86.945    11.374  105.696   16.244  265.657 17.838  291.037 23.314  -25.37946      29.35547 
1 1 1 -9  14  15 o 157.635 21.980  31.368    8.1378  32.692    9.4111  27.445    16.202  159.939 25.206  141.844 43.326  18.09421       50.12479 
1 1 1 -9  14  16 o 237.055 17.781  69.618    10.102  66.496    13.950  73.060    14.649  228.496 25.734  239.626 25.724  -11.12967      36.38660 
1 1 1 -9  14  17 o 182.965 18.299  41.822    7.9749  0.0000    0.0000  41.822    7.9749  ?       ?       182.965 18.299  0.000000       18.29941 
1 1 1 -9  14  18 o 272.451 16.033  91.935    10.499  88.697    13.123  97.694    17.501  265.399 20.644  274.894 26.707  -9.495087      33.75517 
1 1 1 -9  14  19 o 201.708 16.755  50.784    8.0855  47.729    10.599  55.036    12.505  192.620 23.263  205.647 25.750  -13.02699      34.70230 
1 1 1 -9  14  20 o 266.308 39.734  101.673   24.766  101.673   24.766  0.0000    0.0000  266.308 39.734  ?       ?       0.000000       39.73393 
1 1 1 -9  14  21 o 120.104 18.076  18.442    5.0790  20.821    6.6481  15.107    7.8715  125.906 22.706  104.750 29.743  21.15653       37.41933 
1 1 1 -9  15  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  15  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  15  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  15  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -9  15  5  o 212.748 15.219  55.141    7.7653  47.650    12.374  60.008    9.9737  195.649 26.909  221.471 18.832  -25.82178      32.84427 
1 1 1 -9  15  6  o 494.718 26.445  300.456   31.470  312.948   44.516  287.975   44.494  500.958 37.070  479.740 38.746  21.21759       53.62276 
1 1 1 -9  15  7  o 462.690 35.686  267.482   39.555  267.482   39.555  0.0000    0.0000  462.690 35.686  ?       ?       0.000000       35.68631 
1 1 1 -9  15  8  o 198.038 15.399  47.922    7.3048  44.357    10.327  51.490    10.334  189.016 23.112  204.247 21.268  -15.23067      31.40794 
1 1 1 -9  15  9  o 339.060 15.209  140.012   12.418  132.447   18.525  146.186   16.735  327.711 23.572  345.328 20.160  -17.61728      31.01741 
1 1 1 -9  15  10 o 367.993 25.346  167.809   22.381  0.0000    0.0000  167.809   22.381  ?       ?       367.993 25.346  0.000000       25.34632 
1 1 1 -9  15  11 o 188.380 19.198  43.894    8.6092  47.634    11.810  39.654    12.576  194.532 25.781  175.670 30.774  18.86153       40.14639 
1 1 1 -9  15  12 o 383.240 17.326  180.102   15.989  180.674   22.496  179.517   22.729  380.863 24.597  379.470 24.948  1.393066       35.03475 
1 1 1 -9  15  13 o 42.854  19.613  -3.0157   4.5595  -2.6986   6.2391  -3.3791   6.6797  52.511  23.594  53.394  24.163  -0.8831635     33.77142 
1 1 1 -9  15  14 o 346.646 30.130  153.727   24.965  153.727   24.965  0.0000    0.0000  346.646 30.130  ?       ?       0.000000       30.12993 
1 1 1 -9  15  15 o 94.989  23.116  11.712    5.2502  11.522    6.8074  11.990    8.2481  94.323  27.924  96.981  31.107  -2.658302      41.80138 
1 1 1 -9  15  16 o 358.004 20.985  160.449   18.058  0.0000    0.0000  160.449   18.058  ?       ?       358.004 20.985  0.000000       20.98453 
1 1 1 -9  15  17 o 134.826 16.657  22.795    5.3068  21.233    6.4295  26.132    9.3998  128.504 21.482  139.932 28.785  -11.42825      35.91757 
1 1 1 -9  15  18 o 166.877 16.074  34.756    6.3958  44.207    8.9805  25.030    9.1109  186.704 20.247  136.528 28.561  50.17581       35.00943 
1 1 1 -9  15  19 o 123.833 25.937  20.503    7.5054  21.904    10.150  18.812    11.149  125.020 33.109  115.549 36.054  9.470009       48.94962 
1 1 1 -9  15  20 o 134.302 15.602  22.667    4.9648  29.471    6.4040  12.416    7.8603  152.555 17.717  95.921  30.322  56.63449       35.11835 
1 1 1 -9  16  1  o 333.561 16.080  135.156   12.911  138.005   18.277  132.318   18.241  336.039 22.662  328.928 23.117  7.111053       32.37202 
1 1 1 -9  16  2  o 419.970 20.044  214.799   20.264  204.471   32.635  221.281   25.851  406.488 33.554  425.174 25.299  -18.68512      42.02246 
1 1 1 -9  16  3  o 496.794 37.864  307.213   45.071  0.0000    0.0000  307.213   45.071  ?       ?       496.794 37.864  0.000000       37.86351 
1 1 1 -9  16  4  f 628.891 25.578  484.418   38.754  453.710   54.696  515.374   54.916  603.485 37.730  644.487 35.431  -41.00146      51.75817 
1 1 1 -9  16  5  o 287.883 16.074  100.928   11.127  97.252    17.966  103.216   14.172  280.361 26.872  290.379 20.345  -10.01797      33.70518 
1 1 1 -9  16  6  o 297.927 22.424  109.096   16.010  111.585   19.539  104.009   27.930  300.062 27.270  284.668 41.892  15.39365       49.98550 
1 1 1 -9  16  7  o 213.550 17.849  55.923    9.1180  59.125    10.273  44.035    19.795  219.273 19.612  182.337 45.197  36.93604       49.26830 
1 1 1 -9  16  8  o 343.630 16.343  144.070   13.520  172.092   19.100  115.932   19.140  374.317 21.222  305.525 26.201  68.79248       33.71778 
1 1 1 -9  16  9  o 360.888 20.944  160.238   18.169  166.235   25.367  153.920   26.037  364.474 29.069  349.711 31.165  14.76315       42.61781 
1 1 1 -9  16  10 o 698.858 43.129  637.477   72.413  647.563   124.853 632.364   88.891  645.975 81.895  681.086 54.515  -35.11108      98.38060 
1 1 1 -9  16  11 o 295.664 15.100  106.940   10.743  111.388   15.067  102.340   15.322  299.961 20.937  286.982 22.289  12.97830       30.58008 
1 1 1 -9  16  12 o 141.614 17.538  24.959    5.8680  27.918    8.1947  21.845    8.4067  148.200 23.702  129.633 27.702  18.56715       36.45799 
1 1 1 -9  16  13 o 205.824 21.729  53.117    10.634  53.117    10.634  0.0000    0.0000  205.824 21.729  ?       ?       0.000000       21.72892 
1 1 1 -9  16  14 o 304.968 20.103  115.822   14.718  117.676   20.458  113.832   21.191  302.949 28.299  296.882 29.976  6.067627       41.22349 
1 1 1 -9  16  15 o 396.228 22.574  197.634   21.505  198.183   44.739  197.469   24.524  366.857 51.967  393.481 25.960  -26.62460      58.09070 
1 1 1 -9  16  16 o 136.174 17.745  23.361    5.6950  26.969    7.1643  17.168    9.3866  145.322 21.031  112.422 32.656  32.90015       38.84236 
1 1 1 -9  16  17 o 100.618 23.975  13.382    5.7408  14.332    7.1181  11.614    9.7100  103.288 27.895  95.997  33.770  7.290779       43.80120 
1 1 1 -9  16  18 o 127.300 20.216  20.869    6.0055  22.611    7.8782  18.453    9.2789  130.205 25.973  115.251 32.142  14.95392       41.32449 
1 1 1 -9  16  19 o 106.115 21.543  14.766    5.3304  17.515    5.8312  0.7950    13.146  115.759 21.661  80.685  35.346  35.07386       41.45555 
1 1 1 -9  17  1  o 627.137 32.097  485.012   48.435  521.104   68.500  448.926   68.493  644.052 44.325  595.540 48.046  48.51160       65.36910 
1 1 1 -9  17  2  o 459.817 27.562  260.035   30.457  0.0000    0.0000  260.035   30.457  ?       ?       459.817 27.562  0.000000       27.56245 
1 1 1 -9  17  3  o 82.649  25.181  8.4004    5.4774  8.4530    8.0751  8.3556    7.4545  87.772  30.802  86.115  29.631  1.657738       42.74092 
1 1 1 -9  17  4  o 522.120 24.231  334.572   30.460  333.663   38.876  336.018   49.020  518.627 31.193  516.248 39.634  2.378296       50.43708 
1 1 1 -9  17  5  o 279.646 15.390  95.299    10.350  83.630    14.126  108.827   15.210  260.420 22.694  297.662 21.306  -37.24197      31.12827 
1 1 1 -9  17  6  o 128.774 28.877  21.302    8.7554  21.302    8.7554  0.0000    0.0000  128.774 28.877  ?       ?       0.000000       28.87653 
1 1 1 -9  17  7  o 322.939 17.489  127.578   13.584  115.774   21.360  135.594   17.602  303.875 29.486  331.671 22.109  -27.79630      36.85414 
1 1 1 -9  17  8  o 523.289 21.890  337.323   27.593  310.902   38.792  364.384   39.258  496.337 32.552  539.029 30.289  -42.69275      44.46432 
1 1 1 -9  17  9  f 126.382 27.873  20.675    8.2756  0.0000    0.0000  20.675    8.2756  ?       ?       126.382 27.873  0.000000       27.87280 
1 1 1 -9  17  10 o 152.898 20.620  29.296    7.4177  32.123    10.338  26.296    10.650  157.952 28.141  141.491 31.936  16.46149       42.56610 
1 1 1 -9  17  11 o 285.585 14.975  99.931    10.288  115.647   14.661  84.683    14.441  305.566 19.984  260.074 23.245  45.49158       30.65408 
1 1 1 -9  17  12 o 61.294  26.530  -0.4082   7.2194  -0.4082   7.2194  0.0000    0.0000  61.294  26.530  ?       ?       0.000000       26.52957 
1 1 1 -9  17  13 o 450.648 29.109  260.654   31.500  268.505   38.685  245.204   54.267  450.613 35.855  405.320 57.032  45.29291       67.36631 
1 1 1 -9  17  14 o 206.405 16.172  52.806    7.9946  66.776    13.032  44.375    10.123  228.922 23.933  186.609 22.954  42.31355       33.16085 
1 1 1 -9  17  15 o 92.234  37.340  7.2200    12.910  0.0000    0.0000  7.2200    12.910  ?       ?       92.234  37.340  0.000000       37.34020 
1 1 1 -9  17  16 o 96.540  25.222  12.383    5.9420  10.267    7.2526  16.702    10.363  89.221  29.213  110.505 34.801  -21.28406      45.43710 
1 1 1 -9  17  17 o 137.219 18.684  23.973    6.0291  31.333    7.8791  13.576    9.3652  155.981 21.494  100.549 33.210  55.43196       39.55900 
1 1 1 -9  18  1  o 390.725 21.282  186.760   20.000  0.0000    0.0000  186.760   20.000  ?       ?       390.725 21.282  0.000000       21.28223 
1 1 1 -9  18  2  o 159.726 16.124  31.308    6.1325  36.521    8.9698  26.732    8.4032  171.504 22.183  145.757 24.765  25.74713       33.24751 
1 1 1 -9  18  3  o 195.017 13.734  46.373    6.4248  43.547    10.084  48.305    8.3357  187.280 22.770  198.437 17.581  -11.15723      28.76775 
1 1 1 -9  18  4  o 141.811 17.870  24.885    5.9825  21.182    7.7146  30.472    9.4753  129.020 25.671  155.278 26.208  -26.25812      36.68536 
1 1 1 -9  18  5  o 150.504 38.848  29.782    14.211  29.782    14.211  0.0000    0.0000  150.504 38.848  ?       ?       0.000000       38.84752 
1 1 1 -9  18  6  o 291.590 16.987  104.094   11.906  92.219    18.563  112.394   15.519  270.792 28.837  301.805 21.439  -31.01337      35.93342 
1 1 1 -9  18  7  o 540.763 28.882  366.448   37.569  381.097   53.017  351.672   53.246  541.758 40.836  518.433 42.926  23.32471       59.24660 
1 1 1 -9  18  8  o 187.740 22.772  44.171    10.110  0.0000    0.0000  44.171    10.110  ?       ?       187.740 22.772  0.000000       22.77166 
1 1 1 -9  18  9  o 132.435 17.318  21.847    5.4045  23.101    7.1566  20.183    8.2444  134.824 22.798  124.480 28.102  10.34455       36.18661 
1 1 1 -9  18  10 o 199.526 19.059  49.480    9.0693  54.267    12.672  44.453    12.985  206.611 25.978  185.117 30.087  21.49492       39.75045 
1 1 1 -9  18  11 o 204.481 20.642  52.343    10.051  52.343    10.051  0.0000    0.0000  204.481 20.642  ?       ?       0.000000       20.64181 
1 1 1 -9  18  12 o 57.338  23.260  1.9256    5.0215  13.486    7.7018  -6.6226   6.6227  101.264 29.628  47.662  22.423  53.60198       37.15619 
1 1 1 -9  18  13 o 175.333 18.726  38.578    7.8040  31.573    10.742  46.410    11.357  153.932 29.982  189.645 25.447  -35.71359      39.32559 
1 1 1 -9  18  14 o 303.668 22.140  116.776   16.120  0.0000    0.0000  116.776   16.120  ?       ?       303.668 22.140  0.000000       22.13999 
1 1 1 -9  18  15 o 274.072 13.136  92.444    8.6663  107.363   12.250  77.494    12.262  293.348 17.374  247.338 20.726  46.01012       27.04502 
1 1 1 -9  18  16 o 115.748 23.932  17.718    6.4667  12.536    7.9477  27.867    11.123  96.704  30.479  141.299 33.178  -44.59571      45.05313 
1 1 1 -9  19  1  o 318.955 18.060  124.330   13.850  144.871   22.681  112.116   17.490  341.653 27.736  301.319 24.247  40.33340       36.84046 
1 1 1 -9  19  2  o 280.255 19.257  96.332    12.950  100.365   18.565  92.509    18.074  283.839 27.433  272.262 27.891  11.57684       39.12172 
1 1 1 -9  19  3  o 365.046 19.714  163.427   17.310  156.530   21.965  174.733   28.120  355.255 25.785  373.053 31.517  -17.79745      40.72084 
1 1 1 -9  19  4  o 312.812 28.917  122.754   21.591  122.754   21.591  0.0000    0.0000  312.812 28.917  ?       ?       0.000000       28.91726 
1 1 1 -9  19  5  o 112.290 23.087  16.100    6.0495  16.161    7.0087  15.920    11.980  111.936 26.372  113.358 37.566  -1.421814      45.89881 
1 1 1 -9  19  6  o 314.877 14.079  121.004   10.675  121.442   14.304  120.453   16.039  314.064 18.954  311.935 21.427  2.128937       28.60706 
1 1 1 -9  19  7  o 313.670 31.408  125.647   23.465  0.0000    0.0000  125.647   23.465  ?       ?       313.670 31.408  0.000000       31.40843 
1 1 1 -9  19  8  o 287.864 17.355  102.035   12.005  79.526    18.111  119.678   16.034  248.664 30.828  310.245 21.541  -61.58130      37.60779 
1 1 1 -9  19  9  o 64.039  24.062  3.9273    5.0444  4.4006    6.1274  2.9320    8.8860  69.184  26.399  74.524  30.670  -5.340019      40.46670 
1 1 1 -9  19  10 o 165.180 22.033  34.558    8.5675  34.558    8.5675  0.0000    0.0000  165.180 22.033  ?       ?       0.000000       22.03310 
1 1 1 -9  19  11 o 436.062 19.359  236.558   20.329  217.362   28.497  256.453   29.011  410.526 28.938  447.925 26.952  -37.39883      39.54470 
1 1 1 -9  19  12 o 73.984  23.859  6.8171    4.8479  3.5751    6.9733  9.8499    6.7444  69.040  27.620  87.750  28.127  -18.71017      39.42046 
1 1 1 -9  19  13 o 333.463 31.800  147.677   25.291  0.0000    0.0000  147.677   25.291  ?       ?       333.463 31.800  0.000000       31.80005 
1 1 1 -9  19  14 o 188.757 16.321  44.488    7.3647  46.812    11.492  42.869    9.5938  189.152 25.839  182.737 22.201  6.415161       34.06708 
1 1 1 -9  19  15 o 125.825 16.192  19.944    4.8048  22.930    6.8237  17.008    6.7667  132.886 22.041  112.832 25.449  20.05411       33.66722 
1 1 1 -9  20  1  o 113.296 20.597  16.193    5.4264  15.510    7.7486  16.849    7.6018  109.774 28.861  114.385 27.803  -4.611473      40.07430 
1 1 1 -9  20  2  o 513.199 18.704  322.602   23.135  320.962   32.437  324.301   33.006  508.187 26.530  510.643 26.867  -2.456665      37.75850 
1 1 1 -9  20  3  o 48.255  22.808  -7.8274   6.9999  -7.8274   6.9999  0.0000    0.0000  48.255  22.808  ?       ?       0.000000       22.80838 
1 1 1 -9  20  4  o 607.152 25.846  459.257   37.799  459.286   53.380  459.227   53.532  597.369 37.197  597.214 37.315  0.1547852      52.68802 
1 1 1 -9  20  5  o 328.931 19.236  133.402   15.209  156.345   23.511  116.892   19.944  352.264 27.873  304.526 27.421  47.73785       39.10002 
1 1 1 -9  20  6  o 327.830 31.590  137.693   24.693  0.0000    0.0000  137.693   24.693  ?       ?       327.830 31.590  0.000000       31.59007 
1 1 1 -9  20  7  o 158.171 15.672  30.923    5.9059  35.395    7.4622  23.425    9.6620  168.553 18.650  133.212 30.677  35.34114       35.90097 
1 1 1 -9  20  8  o 191.224 19.725  45.694    8.9759  41.043    11.845  51.968    13.756  177.870 28.549  200.221 29.328  -22.35086      40.92888 
1 1 1 -9  20  9  o 199.888 21.187  50.296    10.069  50.296    10.069  0.0000    0.0000  199.888 21.187  ?       ?       0.000000       21.18656 
1 1 1 -9  20  10 o 159.606 18.017  31.920    6.8211  29.571    8.1350  37.482    12.518  151.862 22.900  167.120 32.193  -15.25818      39.50650 
1 1 1 -9  20  11 o 138.832 21.844  24.737    7.0799  29.391    9.5715  19.115    10.521  149.215 27.586  118.134 34.646  31.08105       44.28642 
1 1 1 -9  20  12 o 126.067 28.864  21.416    8.5951  0.0000    0.0000  21.416    8.5951  ?       ?       126.067 28.864  0.000000       28.86398 
1 1 1 -9  20  13 o 69.135  23.824  5.7065    4.8196  7.1568    6.1104  3.3186    7.8406  76.993  26.810  70.683  28.918  6.310616       39.43403 
1 1 1 -9  21  1  o 327.619 17.872  131.731   14.082  119.339   18.032  151.107   22.548  309.600 24.320  347.368 27.100  -37.76767      36.41275 
1 1 1 -9  21  2  o 230.600 27.128  67.174    14.814  67.174    14.814  0.0000    0.0000  230.600 27.128  ?       ?       0.000000       27.12778 
1 1 1 -9  21  3  o 100.357 24.754  13.005    5.9596  17.806    7.9235  6.7517    9.0434  116.916 28.364  84.356  32.099  32.56008       42.83549 
1 1 1 -9  21  4  o 278.888 20.109  96.374    13.448  83.144    18.458  111.345   19.634  254.600 30.645  296.550 27.747  -41.95010      41.33961 
1 1 1 -9  21  5  o 231.307 21.813  66.904    12.037  0.0000    0.0000  66.904    12.037  ?       ?       231.307 21.813  0.000000       21.81344 
1 1 1 -9  21  6  o 284.318 20.588  100.680   14.036  93.414    19.007  109.396   20.817  269.388 29.718  291.561 30.002  -22.17245      42.22889 
1 1 1 -9  21  7  o 358.653 22.483  161.329   19.370  162.916   26.839  159.604   27.982  353.970 31.743  348.817 33.645  5.152802       46.25620 
1 1 1 -9  21  8  o 255.694 18.399  81.373    11.282  81.373    11.282  0.0000    0.0000  255.694 18.399  ?       ?       0.000000       18.39867 
1 1 1 -9  21  9  o 81.066  26.348  8.2451    5.9050  14.618    7.4217  -2.7486   9.7477  104.729 28.568  66.360  29.678  38.36835       41.19378 
1 1 1 -9  21  10 f 116.388 21.433  17.501    5.8005  17.765    7.2142  17.018    9.7557  115.646 26.419  111.868 33.504  3.778145       42.66724 
1 1 1 -9  21  11 o 163.911 30.065  36.168    11.459  0.0000    0.0000  36.168    11.459  ?       ?       163.911 30.065  0.000000       30.06541 
1 1 1 -9  21  12 o 208.917 17.772  54.764    8.8788  68.090    13.754  45.243    11.626  228.897 25.311  185.364 26.752  43.53252       36.82799 
1 1 1 -9  22  1  o 397.397 33.812  202.852   32.132  202.852   32.132  0.0000    0.0000  397.397 33.812  ?       ?       0.000000       33.81247 
1 1 1 -9  22  2  o 273.315 17.977  92.130    11.796  91.548    14.830  93.131    19.464  270.675 22.909  269.616 30.434  1.059052       38.09322 
1 1 1 -9  22  3  f 312.369 17.170  120.158   12.899  108.996   17.345  133.969   19.294  294.390 24.629  326.549 24.656  -32.15869      34.85010 
1 1 1 -9  22  4  o 311.359 25.142  122.395   18.738  0.0000    0.0000  122.395   18.738  ?       ?       311.359 25.142  0.000000       25.14188 
1 1 1 -9  22  5  o 390.734 23.590  192.008   22.149  185.963   30.880  198.412   31.788  376.213 34.379  388.824 34.211  -12.61145      48.50051 
1 1 1 -9  22  6  o 193.218 16.823  46.356    7.7692  49.115    10.094  42.345    12.169  197.223 21.550  179.797 29.024  17.42639       36.14921 
1 1 1 -9  22  7  o 150.632 29.680  30.184    10.409  30.184    10.409  0.0000    0.0000  150.632 29.680  ?       ?       0.000000       29.67962 
1 1 1 -9  22  8  o 115.204 25.883  17.551    7.0227  12.597    8.8668  25.889    11.503  98.451  32.305  136.898 34.750  -38.44714      47.44651 
1 1 1 -9  22  9  o 279.238 15.073  96.431    10.124  89.899    12.930  106.779   16.274  267.056 20.204  289.054 23.524  -21.99753      31.00915 
1 1 1 -9  22  10 o 228.562 30.929  69.991    16.629  0.0000    0.0000  69.991    16.629  ?       ?       228.562 30.929  0.000000       30.92909 
1 1 1 -9  23  1  o 297.008 16.640  108.583   11.884  96.406    15.880  124.085   17.917  276.910 23.989  314.493 23.773  -37.58350      33.77374 
1 1 1 -9  23  2  o 197.972 16.190  48.418    7.6707  39.133    10.320  59.880    11.466  174.937 25.158  218.299 22.059  -43.36212      33.45922 
1 1 1 -9  23  3  o 293.606 31.241  112.133   21.805  0.0000    0.0000  112.133   21.805  ?       ?       293.606 31.241  0.000000       31.24108 
1 1 1 -9  23  4  o 149.082 20.543  28.150    7.1976  26.503    10.471  29.626    9.9097  140.497 31.636  150.055 28.394  -9.558701      42.50933 
1 1 1 -9  23  5  f 220.563 16.895  60.401    8.9281  63.501    11.648  55.987    13.901  224.167 21.798  207.106 28.560  17.06099       35.92861 
1 1 1 -9  23  6  o 268.126 28.861  93.785    18.388  93.785    18.388  0.0000    0.0000  268.126 28.861  ?       ?       0.000000       28.86058 
1 1 1 -9  23  7  o 147.411 22.831  28.044    7.8628  33.194    10.020  19.790    12.685  158.691 27.127  119.501 38.600  39.18964       47.17891 
1 1 1 -9  23  8  o 259.038 14.959  83.036    9.3151  90.796    13.317  75.602    13.035  267.944 20.747  243.432 22.432  24.51105       30.55549 
1 1 1 -9  24  1  o 176.607 16.569  38.712    6.9820  36.224    8.4756  43.965    12.316  169.318 21.197  183.650 28.718  -14.33163      35.69397 
1 1 1 -9  24  2  o 98.036  35.168  11.514    10.577  0.0000    0.0000  11.514    10.577  ?       ?       98.036  35.168  0.000000       35.16818 
1 1 1 -9  24  3  o 198.622 16.923  49.049    8.0375  49.925    11.079  48.077    11.678  197.725 23.679  193.073 25.691  4.651276       34.93897 
1 1 1 -9  24  4  o 116.864 23.258  17.781    6.3311  19.304    8.1918  15.522    9.9769  120.105 28.653  107.806 34.171  12.29915       44.59467 
1 1 1 -9  24  5  o 226.577 17.414  64.048    9.4529  62.218    12.013  67.022    15.318  220.747 22.873  225.774 28.753  -5.027695      36.74131 
1 1 1 -9  24  6  o 197.911 24.762  50.705    11.573  44.882    13.408  67.714    22.918  182.310 31.609  213.580 45.819  -31.27011      55.66415 
1 1 1 -9  24  7  o 192.677 16.576  46.336    7.6356  48.913    10.258  43.134    11.435  195.580 22.112  181.111 26.973  14.46910       34.87825 
1 1 1 -9  25  1  o 253.072 24.043  81.601    14.514  0.0000    0.0000  81.601    14.514  ?       ?       253.072 24.043  0.000000       24.04328 
1 1 1 -9  25  2  o 167.694 21.296  35.770    8.4274  31.686    11.750  40.097    12.094  152.609 32.864  173.710 29.917  -21.10062      44.44180 
1 1 1 -9  25  3  o 63.023  23.760  3.9109    4.9281  3.9507    7.0590  3.8730    6.8829  70.086  27.871  69.324  27.537  0.7623291      39.18021 
1 1 1 -9  25  4  o 195.324 17.079  47.669    7.9729  47.920    10.691  47.355    11.968  193.047 23.417  190.146 26.814  2.900940       35.59966 
1 1 1 -9  26  1  o 179.377 22.272  41.167    9.4381  47.417    17.607  38.647    11.180  181.598 41.120  170.994 28.054  10.60367       49.77839 
1 1 1 -9  26  2  o 218.694 17.985  59.878    9.4120  55.722    11.824  67.063    15.549  208.068 23.977  225.241 29.286  -17.17276      37.84963 
1 1 1 -8  -29 7  o 358.572 18.791  162.848   16.210  159.550   20.619  168.184   26.229  349.134 24.620  350.271 31.348  -1.136505      39.85994 
1 1 1 -8  -29 8  o 65.018  27.285  2.0661    7.2311  1.8690    8.0551  2.8844    16.412  67.322  28.553  89.640  39.375  -22.31815      48.63760 
1 1 1 -8  -29 9  o 143.333 44.942  32.765    17.301  0.0000    0.0000  32.765    17.301  ?       ?       143.333 44.942  0.000000       44.94162 
1 1 1 -8  -29 10 o 159.964 29.986  35.345    11.155  37.599    11.414  -12.5641  52.622  165.293 29.695  120.433 58.373  44.86057       65.49214 
1 1 1 -8  -29 11 o 107.845 33.763  16.522    9.7684  16.332    12.644  16.804    15.384  107.804 38.477  110.358 41.896  -2.553818      56.88368 
1 1 1 -8  -29 12 o 78.795  33.774  2.8615    11.483  2.8615    11.483  0.0000    0.0000  78.795  33.774  ?       ?       0.000000       33.77413 
1 1 1 -8  -29 13 o 223.644 22.966  65.213    12.224  79.683    14.372  27.369    23.243  246.171 24.508  130.609 50.990  115.5616       56.57447 
1 1 1 -8  -29 14 o 197.847 25.671  52.114    11.973  55.783    15.986  47.427    18.069  197.598 34.781  174.363 43.158  23.23517       55.42854 
1 1 1 -8  -29 15 o 97.022  40.107  9.5914    15.285  0.0000    0.0000  9.5914    15.285  ?       ?       97.022  40.107  0.000000       40.10657 
1 1 1 -8  -29 16 o 98.052  35.429  12.939    10.758  12.194    12.566  14.982    20.815  98.111  37.712  111.067 46.429  -12.95561      59.81565 
1 1 1 -8  -29 17 o 109.052 34.706  17.177    10.283  13.115    12.541  25.512    17.963  99.871  37.847  126.654 45.779  -26.78217      59.39804 
1 1 1 -8  -29 18 o 166.730 35.404  40.587    13.810  42.033    18.236  38.643    21.147  160.702 45.147  149.181 49.923  11.52058       67.30937 
1 1 1 -8  -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -28 3  o 168.829 21.858  37.018    8.7004  33.556    10.206  46.225    16.644  157.276 27.900  175.732 40.116  -18.45663      48.86436 
1 1 1 -8  -28 4  o 115.882 34.914  19.298    10.571  22.068    12.900  13.638    18.442  122.168 38.872  108.192 44.318  13.97607       58.94966 
1 1 1 -8  -28 5  o 86.193  33.918  7.8189    10.353  7.8189    10.353  0.0000    0.0000  86.193  33.918  ?       ?       0.000000       33.91798 
1 1 1 -8  -28 6  o 114.760 31.146  18.458    8.8480  19.092    10.114  16.390    18.262  115.740 33.977  112.661 44.820  3.078346       56.24326 
1 1 1 -8  -28 7  o 139.019 32.738  27.241    10.805  20.509    13.079  41.713    19.176  118.771 39.248  161.993 46.562  -43.22204      60.89663 
1 1 1 -8  -28 8  o 170.878 48.761  47.136    21.104  0.0000    0.0000  47.136    21.104  ?       ?       170.878 48.761  0.000000       48.76117 
1 1 1 -8  -28 9  o 139.870 28.528  26.603    9.3064  28.822    10.889  20.589    17.924  143.693 32.190  120.549 45.343  23.14423       55.60768 
1 1 1 -8  -28 10 o 81.107  32.538  5.9211    9.7055  1.0991    11.780  16.114    17.126  77.471  33.707  112.100 43.768  -34.62895      55.24334 
1 1 1 -8  -28 11 o 188.150 33.616  49.297    14.709  49.297    14.709  0.0000    0.0000  188.150 33.616  ?       ?       0.000000       33.61609 
1 1 1 -8  -28 12 o 121.885 30.006  20.527    8.7694  24.070    10.702  13.289    15.298  130.329 33.750  105.143 41.274  25.18542       53.31543 
1 1 1 -8  -28 13 o 252.385 23.105  82.306    13.922  63.992    19.155  102.816   20.270  209.991 39.225  275.381 31.028  -65.39041      50.01367 
1 1 1 -8  -28 14 o 126.132 47.482  23.510    19.664  0.0000    0.0000  23.510    19.664  ?       ?       126.132 47.482  0.000000       47.48232 
1 1 1 -8  -28 15 o 111.693 35.170  17.669    10.585  16.733    12.121  20.675    21.720  109.430 37.779  122.236 48.797  -12.80561      61.71222 
1 1 1 -8  -28 16 o 92.003  34.301  10.360    10.210  15.070    12.633  1.4871    17.338  105.601 38.360  90.327  40.038  15.27367       55.44846 
1 1 1 -8  -28 17 o 95.124  37.450  10.280    12.627  4.3690    15.386  22.475    22.099  90.036  38.849  124.241 49.345  -34.20512      62.80233 
1 1 1 -8  -28 18 o 240.040 29.132  78.097    16.537  78.097    16.537  0.0000    0.0000  240.040 29.132  ?       ?       0.000000       29.13233 
1 1 1 -8  -28 19 o 112.201 37.275  18.343    11.793  24.599    16.111  11.120    17.310  125.831 43.549  102.105 42.485  23.72556       60.83997 
1 1 1 -8  -28 20 o 55.197  26.298  -10.0101  9.6740  -9.9818   13.864  -10.0369  13.505  68.518  32.299  67.460  31.823  1.058846       45.34241 
1 1 1 -8  -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -27 1  f 182.334 40.359  49.514    17.296  0.0000    0.0000  49.514    17.296  ?       ?       182.334 40.359  0.000000       40.35918 
1 1 1 -8  -27 2  o 59.229  25.518  0.3696    6.6193  0.7127    7.8573  -0.4692   12.286  64.585  27.814  76.255  33.757  -11.67008      43.73913 
1 1 1 -8  -27 3  o 166.905 24.421  36.544    9.5491  37.161    12.051  35.502    15.654  164.208 31.544  153.939 41.277  10.26952       51.95053 
1 1 1 -8  -27 4  o 102.829 35.854  14.102    10.930  14.102    10.930  0.0000    0.0000  102.829 35.854  ?       ?       0.000000       35.85367 
1 1 1 -8  -27 5  o 88.051  30.599  9.7832    7.9576  9.8651    9.0948  9.5159    16.435  89.863  32.561  101.006 41.654  -11.14307      52.87072 
1 1 1 -8  -27 6  o 103.576 33.430  14.566    9.5161  17.509    11.394  7.7801    17.303  112.247 36.608  99.986  42.098  12.26104       55.78854 
1 1 1 -8  -27 7  o 102.664 41.858  10.428    16.358  0.0000    0.0000  10.428    16.358  ?       ?       102.664 41.858  0.000000       41.85780 
1 1 1 -8  -27 8  o 79.130  29.089  7.1045    7.2968  1.5570    9.2320  16.338    11.911  71.321  30.419  109.611 37.463  -38.29014      48.25758 
1 1 1 -8  -27 9  o 70.006  29.780  1.5628    8.8074  3.1275    10.592  -1.9439   15.856  78.302  32.951  84.366  37.782  -6.063454      50.13257 
1 1 1 -8  -27 10 o 132.682 33.672  24.582    10.802  24.582    10.802  0.0000    0.0000  132.682 33.672  ?       ?       0.000000       33.67242 
1 1 1 -8  -27 11 o 51.082  23.981  -6.7970   7.5056  -8.4633   8.4846  -0.8002   16.096  53.124  25.110  86.378  38.415  -33.25386      45.89398 
1 1 1 -8  -27 12 o 265.665 25.223  91.461    15.983  80.793    19.987  110.385   26.621  242.028 35.240  277.764 40.922  -35.73605      54.00460 
1 1 1 -8  -27 13 o 152.335 44.272  35.001    17.248  0.0000    0.0000  35.001    17.248  ?       ?       152.335 44.272  0.000000       44.27208 
1 1 1 -8  -27 14 o 122.366 41.252  21.392    14.437  -10.1794  23.211  41.313    18.437  91.943  42.838  164.779 45.059  -72.83638      62.17254 
1 1 1 -8  -27 15 o 184.602 28.726  45.576    12.386  38.661    14.540  63.868    23.648  164.299 37.487  202.045 48.992  -37.74538      61.68878 
1 1 1 -8  -27 16 o 100.592 37.417  12.641    12.136  0.5522    14.806  37.382    21.182  84.602  37.272  152.792 49.919  -68.18938      62.29853 
1 1 1 -8  -27 17 o 87.346  36.616  5.2301    13.000  5.2301    13.000  0.0000    0.0000  87.346  36.616  ?       ?       0.000000       36.61563 
1 1 1 -8  -27 18 o 170.482 32.404  40.292    12.850  38.281    17.412  42.698    19.041  157.716 44.047  165.098 46.044  -7.381256      63.71928 
1 1 1 -8  -27 19 o 188.338 23.956  46.370    10.646  58.507    14.595  32.569    15.564  207.659 29.979  146.389 41.907  61.27039       51.52642 
1 1 1 -8  -27 20 o 106.353 44.244  11.982    18.768  0.0000    0.0000  11.982    18.768  ?       ?       106.353 44.244  0.000000       44.24405 
1 1 1 -8  -27 21 o 117.145 34.030  19.723    10.193  24.652    12.269  8.7436    18.312  129.097 37.287  100.663 42.885  28.43469       56.82772 
1 1 1 -8  -27 22 o 93.495  36.814  10.165    12.203  11.722    14.751  6.7890    21.723  99.792  40.085  102.137 45.065  -2.344826      60.31330 
1 1 1 -8  -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -26 1  o 62.837  23.911  3.8497    5.0184  6.4072    5.8134  -3.6307   9.9422  73.703  26.112  64.974  29.433  8.729263       39.34622 
1 1 1 -8  -26 2  o 244.577 16.561  74.598    9.7212  72.368    13.013  77.414    14.623  237.413 22.992  244.210 25.161  -6.796997      34.08385 
1 1 1 -8  -26 3  o 89.778  34.179  8.9094    10.256  8.9094    10.256  0.0000    0.0000  89.778  34.179  ?       ?       0.000000       34.17883 
1 1 1 -8  -26 4  o 178.267 22.078  40.713    9.2989  33.482    10.741  62.344    18.578  158.072 29.222  210.836 37.891  -52.76398      47.85043 
1 1 1 -8  -26 5  o 143.850 27.244  27.443    9.1152  22.894    11.479  35.210    14.998  127.922 35.776  156.675 39.629  -28.75333      53.38908 
1 1 1 -8  -26 6  o 145.973 38.375  30.231    13.700  0.0000    0.0000  30.231    13.700  ?       ?       145.973 38.375  0.000000       38.37481 
1 1 1 -8  -26 7  o 86.009  30.428  8.8666    7.8920  6.8626    9.1215  14.834    15.740  83.114  32.082  111.165 42.336  -28.05150      53.11918 
1 1 1 -8  -26 8  o 242.456 24.918  75.479    14.378  58.227    18.210  104.041   23.431  204.602 38.272  276.786 35.909  -72.18396      52.48110 
1 1 1 -8  -26 9  o 215.908 24.350  59.783    12.471  59.783    12.471  0.0000    0.0000  215.908 24.350  ?       ?       0.000000       24.34976 
1 1 1 -8  -26 10 o 109.694 31.698  16.223    8.8651  28.181    11.364  -2.3673   14.169  143.538 33.420  80.577  35.926  62.96164       49.06724 
1 1 1 -8  -26 11 o 181.004 26.313  42.597    11.162  45.820    14.112  37.212    18.242  184.358 32.913  159.091 45.314  25.26720       56.00560 
1 1 1 -8  -26 12 f 109.527 42.712  13.394    16.294  0.0000    0.0000  13.394    16.294  ?       ?       109.527 42.712  0.000000       42.71217 
1 1 1 -8  -26 13 o 291.031 38.364  116.573   26.299  54.688    43.459  152.329   33.035  176.012 69.421  328.576 42.649  -152.5645      81.47561 
1 1 1 -8  -26 14 f 132.538 33.037  24.099    10.533  19.374    12.345  36.746    20.197  118.689 38.056  156.091 48.499  -37.40183      61.64722 
1 1 1 -8  -26 15 o 78.145  32.916  2.7616    10.585  -0.9347   13.741  8.1573    16.602  81.031  35.793  100.781 41.742  -19.75006      54.98631 
1 1 1 -8  -26 16 o 100.026 37.448  11.840    12.195  11.840    12.195  0.0000    0.0000  100.026 37.448  ?       ?       0.000000       37.44816 
1 1 1 -8  -26 17 o 114.160 36.694  17.965    11.473  16.345    14.848  20.365    18.073  112.383 41.463  122.661 45.654  -10.27769      61.67260 
1 1 1 -8  -26 18 o 360.759 20.530  164.360   17.807  162.048   22.888  167.905   28.343  352.525 27.101  351.841 33.782  0.6835632      43.30913 
1 1 1 -8  -26 19 o 158.815 51.858  40.898    22.861  0.0000    0.0000  40.898    22.861  ?       ?       158.815 51.858  0.000000       51.85760 
1 1 1 -8  -26 20 o 124.036 33.629  21.697    10.321  25.852    12.634  13.359    17.896  133.503 37.604  108.708 43.981  24.79539       57.86465 
1 1 1 -8  -26 21 o 67.690  30.965  -4.7999   11.349  -6.0755   13.706  -2.0178   20.240  73.147  33.670  92.439  41.923  -19.29263      53.77020 
1 1 1 -8  -26 22 o 133.468 38.098  26.318    12.881  26.318    12.881  0.0000    0.0000  133.468 38.098  ?       ?       0.000000       38.09763 
1 1 1 -8  -26 23 o 124.522 35.940  22.662    11.403  21.420    14.651  24.570    18.160  119.902 41.527  126.250 45.972  -6.347420      61.95143 
1 1 1 -8  -26 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -25 1  o 176.124 17.420  38.849    7.3103  25.154    10.180  53.429    10.504  135.738 31.651  204.989 21.546  -69.25098      38.28860 
1 1 1 -8  -25 2  o 156.671 19.965  31.113    7.3803  31.113    7.3803  0.0000    0.0000  156.671 19.965  ?       ?       0.000000       19.96515 
1 1 1 -8  -25 3  o 136.525 17.189  23.395    5.5403  21.634    6.7032  27.190    9.8419  129.585 22.226  142.679 29.545  -13.09392      36.97177 
1 1 1 -8  -25 4  o 92.869  26.788  11.301    6.3366  12.901    7.7028  7.9530    11.145  98.973  29.800  90.499  35.315  8.473991       46.20820 
1 1 1 -8  -25 5  f 235.841 38.730  76.252    21.287  0.0000    0.0000  76.252    21.287  ?       ?       235.841 38.730  0.000000       38.73028 
1 1 1 -8  -25 6  o 154.498 28.182  31.333    10.125  33.782    12.423  26.487    17.474  158.163 33.573  137.465 45.362  20.69786       56.43425 
1 1 1 -8  -25 7  o 255.562 20.836  81.862    12.744  65.032    17.891  99.197    18.157  220.469 34.763  277.890 27.421  -57.42137      44.27651 
1 1 1 -8  -25 8  o 183.023 24.986  42.935    10.752  42.935    10.752  0.0000    0.0000  183.023 24.986  ?       ?       0.000000       24.98591 
1 1 1 -8  -25 9  o 257.902 31.642  87.070    19.289  89.575    20.230  61.994    63.998  260.866 32.848  189.793 80.488  71.07283       86.93253 
1 1 1 -8  -25 10 o 422.945 23.170  224.864   23.569  216.721   29.354  239.637   39.537  409.876 29.870  421.502 39.306  -11.62564      49.36765 
1 1 1 -8  -25 11 o 268.375 28.413  92.830    18.130  93.252    24.278  92.298    27.261  261.529 39.697  255.464 45.887  6.064499       60.67495 
1 1 1 -8  -25 12 o 128.734 43.919  22.350    16.368  3.1159    28.750  31.575    19.909  117.326 51.802  148.531 48.387  -31.20541      70.88547 
1 1 1 -8  -25 13 o 210.221 26.087  56.736    12.956  71.054    17.955  41.183    18.714  231.710 33.031  169.317 45.010  62.39368       55.82988 
1 1 1 -8  -25 14 o 273.543 22.690  94.393    14.849  85.644    21.349  102.592   20.668  252.499 36.043  280.163 31.080  -27.66370      47.59252 
1 1 1 -8  -25 15 o 204.774 38.839  57.803    18.499  57.803    18.499  0.0000    0.0000  204.774 38.839  ?       ?       0.000000       38.83918 
1 1 1 -8  -25 16 o 291.428 22.502  107.242   15.709  111.904   22.177  102.546   22.255  291.361 32.057  277.432 33.933  13.92941       46.68071 
1 1 1 -8  -25 17 o 268.504 24.159  91.891    15.493  67.931    21.937  115.735   21.884  218.372 43.142  296.716 31.007  -78.34312      53.12876 
1 1 1 -8  -25 18 o 97.445  42.901  1.1120    19.587  0.0000    0.0000  1.1120    19.587  ?       ?       97.445  42.901  0.000000       42.90112 
1 1 1 -8  -25 19 o 208.423 26.510  56.531    13.038  37.908    17.704  78.603    19.273  160.242 44.288  241.007 34.073  -80.76489      55.87837 
1 1 1 -8  -25 20 f 181.939 28.479  43.898    12.099  47.178    14.357  35.858    22.477  185.908 33.206  151.657 51.471  34.25142       61.25294 
1 1 1 -8  -25 21 o 180.679 40.365  47.366    17.163  47.366    17.163  0.0000    0.0000  180.679 40.365  ?       ?       0.000000       40.36484 
1 1 1 -8  -25 22 o 73.290  31.104  2.1770    9.5694  3.2298    11.279  -0.5274   18.078  79.947  33.842  90.395  40.423  -10.44830      52.71888 
1 1 1 -8  -25 23 o 66.691  30.445  -4.4366   10.896  -22.1981  12.993  37.666    20.005  56.614  27.777  152.800 48.381  -96.18666      55.78838 
1 1 1 -8  -25 24 o 73.989  31.430  2.5156    9.7861  -2.7151   11.604  15.399    18.211  70.946  32.000  110.800 44.529  -39.85448      54.83438 
1 1 1 -8  -25 25 o 301.313 32.645  126.260   23.368  141.791   47.279  121.239   26.882  253.049 73.227  286.333 39.975  -33.28342      83.42759 
1 1 1 -8  -25 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -25 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -25 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -24 1  o 384.465 25.126  187.785   23.194  187.785   23.194  0.0000    0.0000  384.465 25.126  ?       ?       0.000000       25.12566 
1 1 1 -8  -24 2  o 329.552 19.116  135.024   15.144  130.143   22.935  138.798   20.165  316.653 30.373  330.478 25.470  -13.82428      39.63878 
1 1 1 -8  -24 3  o 380.233 22.653  181.350   20.700  180.087   28.527  182.755   30.084  372.008 32.076  373.357 33.740  -1.348694      46.55378 
1 1 1 -8  -24 4  o 298.819 24.959  112.967   17.841  0.0000    0.0000  112.967   17.841  ?       ?       298.819 24.959  0.000000       24.95856 
1 1 1 -8  -24 5  o 532.107 21.933  352.998   28.115  352.633   38.875  353.397   40.710  523.763 30.881  522.719 32.419  1.044006       44.77266 
1 1 1 -8  -24 6  o 65.215  24.434  4.1350    5.1938  2.8448    5.9259  8.4102    10.787  63.856  25.489  91.735  35.021  -27.87934      43.31517 
1 1 1 -8  -24 7  o 562.080 48.068  437.836   64.602  437.836   64.602  0.0000    0.0000  562.080 48.068  ?       ?       0.000000       48.06794 
1 1 1 -8  -24 8  o 261.033 32.105  88.479    19.807  88.479    19.807  0.0000    0.0000  261.033 32.105  ?       ?       0.000000       32.10488 
1 1 1 -8  -24 9  o 250.676 19.951  78.146    11.975  87.311    14.056  53.885    22.869  264.135 22.248  194.136 48.842  69.99860       53.67088 
1 1 1 -8  -24 10 o 119.051 34.888  18.826    10.672  16.459    12.770  24.305    19.430  113.981 38.794  136.012 47.777  -22.03096      61.54366 
1 1 1 -8  -24 11 o 188.618 39.430  48.395    17.376  0.0000    0.0000  48.395    17.376  ?       ?       188.618 39.430  0.000000       39.43044 
1 1 1 -8  -24 12 o 306.979 22.547  117.902   16.594  92.456    23.511  143.157   23.423  263.198 38.109  334.518 29.298  -71.32004      48.06939 
1 1 1 -8  -24 13 o 208.500 22.873  54.781    11.325  51.323    14.455  60.276    18.223  198.241 31.236  212.219 36.906  -13.97832      48.35022 
1 1 1 -8  -24 14 o 123.239 40.918  20.011    14.211  20.011    14.211  0.0000    0.0000  123.239 40.918  ?       ?       0.000000       40.91758 
1 1 1 -8  -24 15 o 272.858 20.436  92.826    13.364  99.585    16.844  81.343    21.956  280.430 25.146  245.900 38.225  34.52933       45.75512 
1 1 1 -8  -24 16 o 169.891 29.887  37.857    11.811  38.666    15.941  36.873    17.588  167.061 40.045  161.435 43.953  5.625580       59.45964 
1 1 1 -8  -24 17 o 241.028 47.181  82.957    26.471  0.0000    0.0000  82.957    26.471  ?       ?       241.028 47.181  0.000000       47.18090 
1 1 1 -8  -24 18 o 439.585 25.712  245.556   27.168  215.979   41.024  268.662   36.259  394.048 43.866  452.190 33.450  -58.14197      55.16443 
1 1 1 -8  -24 19 o 153.508 31.156  31.532    11.152  19.208    12.850  69.137    22.446  119.235 38.875  220.618 43.689  -101.3824      58.48080 
1 1 1 -8  -24 20 o 434.974 27.550  243.878   28.783  206.131   41.911  277.572   39.597  378.111 46.919  453.617 36.464  -75.50632      59.42216 
1 1 1 -8  -24 21 o 371.453 27.816  179.006   24.763  179.006   24.763  0.0000    0.0000  371.453 27.816  ?       ?       0.000000       27.81585 
1 1 1 -8  -24 22 o 257.864 28.730  87.525    17.582  75.280    22.268  107.797   28.652  228.892 41.839  271.155 45.369  -42.26328      61.71608 
1 1 1 -8  -24 23 o 79.607  33.113  3.9736    10.510  2.0474    13.710  6.7193    16.369  84.421  36.549  96.962  40.892  -12.54040      54.84546 
1 1 1 -8  -24 24 o 144.390 44.329  31.986    16.933  31.307    37.550  32.159    18.971  142.712 61.120  143.262 47.265  -0.5504456     77.26372 
1 1 1 -8  -24 25 o 271.436 29.576  99.434    19.068  98.308    24.158  101.294   31.056  259.465 39.838  246.564 53.696  12.90117       66.86061 
1 1 1 -8  -24 26 o 94.580  33.417  11.854    9.5163  6.1973    11.331  25.393    17.530  84.494  34.689  127.701 45.333  -43.20763      57.08215 
1 1 1 -8  -24 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -24 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -24 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -23 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -23 2  o 230.727 13.490  65.187    7.4816  68.204    9.4624  60.155    12.220  235.126 16.780  218.447 23.542  16.67958       28.90973 
1 1 1 -8  -23 3  o 117.486 36.584  18.117    11.485  0.0000    0.0000  18.117    11.485  ?       ?       117.486 36.584  0.000000       36.58412 
1 1 1 -8  -23 4  o 212.531 19.882  56.194    10.083  66.336    12.897  40.247    16.171  229.745 23.586  172.070 39.731  57.67468       46.20457 
1 1 1 -8  -23 5  o 126.858 18.310  20.165    5.4457  21.242    6.6085  17.886    9.6124  129.306 21.953  116.561 32.789  12.74558       39.46016 
1 1 1 -8  -23 6  o 183.108 17.751  41.515    7.7489  24.665    10.470  61.920    11.522  136.664 32.256  222.741 21.701  -86.07706      38.87711 
1 1 1 -8  -23 7  o 422.070 23.739  221.957   24.092  221.957   24.092  0.0000    0.0000  422.070 23.739  ?       ?       0.000000       23.73882 
1 1 1 -8  -23 8  o 167.298 20.044  34.935    7.9349  37.065    11.242  32.820    11.202  169.752 28.435  158.884 30.309  10.86827       41.55930 
1 1 1 -8  -23 9  o 54.158  24.740  -4.4141   7.2109  -6.1399   8.3403  0.6948    14.350  56.584  26.125  87.429  37.619  -30.84475      45.80109 
1 1 1 -8  -23 10 o 271.650 32.206  94.812    20.711  0.0000    0.0000  94.812    20.711  ?       ?       271.650 32.206  0.000000       32.20557 
1 1 1 -8  -23 11 o 262.752 21.565  85.835    13.559  91.253    19.302  80.558    19.051  267.241 30.461  250.054 32.312  17.18745       44.40666 
1 1 1 -8  -23 12 o 219.660 27.611  61.358    14.320  63.533    18.556  58.154    22.517  219.775 36.234  204.931 46.572  14.84364       59.00660 
1 1 1 -8  -23 13 o 161.621 39.203  35.312    15.138  35.312    15.138  0.0000    0.0000  161.621 39.203  ?       ?       0.000000       39.20293 
1 1 1 -8  -23 14 o 352.030 21.942  154.074   18.555  161.644   26.582  146.881   25.913  355.382 31.302  338.147 32.127  17.23447       44.85474 
1 1 1 -8  -23 15 o 360.233 23.566  162.213   20.382  172.027   30.754  154.526   27.218  363.335 35.514  345.962 32.987  17.37292       48.46984 
1 1 1 -8  -23 16 o 417.625 50.923  244.859   50.283  0.0000    0.0000  244.859   50.283  ?       ?       417.625 50.923  0.000000       50.92313 
1 1 1 -8  -23 17 o 370.917 20.092  170.717   17.925  165.358   23.259  178.555   28.129  361.205 26.865  372.080 31.614  -10.87454      41.48654 
1 1 1 -8  -23 18 o 174.884 31.266  40.239    12.716  38.694    15.569  43.335    22.041  167.888 39.136  172.736 50.002  -4.847534      63.49659 
1 1 1 -8  -23 19 o 290.604 20.255  105.297   14.122  95.587    17.895  121.326   22.993  273.177 27.507  305.332 31.650  -32.15500      41.93289 
1 1 1 -8  -23 20 o 401.435 35.738  213.999   34.275  213.999   34.275  0.0000    0.0000  401.435 35.738  ?       ?       0.000000       35.73844 
1 1 1 -8  -23 21 o 203.619 24.554  53.071    11.827  46.108    13.739  72.990    23.240  186.171 31.703  226.614 44.065  -40.44238      54.28428 
1 1 1 -8  -23 22 o 153.370 30.308  31.474    10.824  27.482    13.666  38.195    17.731  139.572 39.037  161.817 44.164  -22.24533      58.94326 
1 1 1 -8  -23 23 o 228.138 49.991  79.100    26.771  0.0000    0.0000  79.100    26.771  ?       ?       228.138 49.991  0.000000       49.99052 
1 1 1 -8  -23 24 o 118.577 36.635  19.708    11.543  15.942    13.828  28.365    20.963  110.308 40.124  137.656 49.494  -27.34743      63.71494 
1 1 1 -8  -23 25 o 72.174  31.243  0.8201    10.015  -1.8759   12.496  5.6614    16.746  75.319  33.650  95.626  40.882  -20.30753      52.94940 
1 1 1 -8  -23 26 o 140.985 34.460  28.422    11.629  28.422    11.629  0.0000    0.0000  140.985 34.460  ?       ?       0.000000       34.46050 
1 1 1 -8  -23 27 o 99.005  32.084  13.542    8.7596  24.762    12.992  4.1919    11.861  128.587 38.699  82.023  34.711  46.56421       51.98522 
1 1 1 -8  -23 28 o 103.482 33.021  15.209    9.3035  18.203    10.588  5.0678    19.485  111.759 35.174  96.656  42.662  15.10338       55.29280 
1 1 1 -8  -23 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -23 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -22 1  o 124.609 20.349  19.620    5.9106  19.741    7.9947  19.474    8.7777  123.129 27.581  121.784 30.043  1.344749       40.78352 
1 1 1 -8  -22 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -22 4  o 117.377 24.875  17.705    6.8297  24.290    8.4419  5.2289    11.620  137.574 26.376  87.980  35.494  49.59325       44.22172 
1 1 1 -8  -22 5  o 126.680 20.539  20.202    6.0665  22.357    7.0549  14.086    11.885  132.841 22.820  108.485 37.410  24.35611       43.82084 
1 1 1 -8  -22 6  o 210.504 24.610  55.538    12.271  55.538    12.271  0.0000    0.0000  210.504 24.610  ?       ?       0.000000       24.61015 
1 1 1 -8  -22 7  o 128.857 22.795  21.041    6.8319  15.821    9.3052  27.146    10.063  110.921 32.597  144.896 29.763  -33.97529      44.14072 
1 1 1 -8  -22 8  o 393.614 17.425  189.689   16.518  210.929   22.100  162.807   24.863  413.316 22.230  360.169 28.834  53.14709       36.40833 
1 1 1 -8  -22 9  f 471.460 32.370  280.816   36.620  0.0000    0.0000  280.816   36.620  ?       ?       471.460 32.370  0.000000       32.36972 
1 1 1 -8  -22 10 o 453.130 20.417  252.527   22.278  265.701   31.480  239.309   31.531  460.875 28.431  436.373 30.114  24.50247       41.41459 
1 1 1 -8  -22 11 o 534.873 33.777  362.723   43.394  353.980   58.642  373.305   64.514  516.499 47.562  526.603 51.398  -10.10364      70.02780 
1 1 1 -8  -22 12 o 325.524 26.013  132.295   20.274  132.295   20.274  0.0000    0.0000  325.524 26.013  ?       ?       0.000000       26.01329 
1 1 1 -8  -22 13 f 400.364 22.905  198.459   22.047  223.160   31.334  174.239   31.027  420.296 31.100  368.762 35.281  51.53427       47.03152 
1 1 1 -8  -22 14 o 216.758 21.162  58.362    10.934  58.133    13.825  58.744    17.864  214.354 27.337  212.023 36.198  2.331100       45.36091 
1 1 1 -8  -22 15 o 348.936 44.407  162.294   36.563  0.0000    0.0000  162.294   36.563  ?       ?       348.936 44.407  0.000000       44.40676 
1 1 1 -8  -22 16 o 492.941 22.348  301.127   26.527  267.502   34.942  346.869   40.755  458.518 31.762  521.735 32.517  -63.21655      45.45533 
1 1 1 -8  -22 17 o 218.100 28.536  60.749    14.665  58.622    18.687  64.159    23.663  209.813 38.303  215.119 46.890  -5.305954      60.54522 
1 1 1 -8  -22 18 o 360.707 22.521  162.130   19.514  154.632   28.195  169.023   27.036  345.273 34.276  363.265 31.127  -17.99240      46.30094 
1 1 1 -8  -22 19 o 225.857 26.294  64.908    14.070  64.908    14.070  0.0000    0.0000  225.857 26.294  ?       ?       0.000000       26.29431 
1 1 1 -8  -22 20 o 211.832 25.522  57.164    12.790  47.874    17.237  68.543    19.077  187.096 39.407  226.785 36.048  -39.68918      53.40793 
1 1 1 -8  -22 21 o 212.114 21.373  56.548    10.796  52.666    13.289  64.083    18.513  201.820 28.030  218.389 36.392  -16.56909      45.93572 
1 1 1 -8  -22 22 o 303.057 46.307  130.235   32.807  0.0000    0.0000  130.235   32.807  ?       ?       303.057 46.307  0.000000       46.30689 
1 1 1 -8  -22 23 o 304.625 20.923  116.536   15.294  110.501   20.275  124.507   23.298  291.334 29.220  307.335 31.862  -16.00076      43.23156 
1 1 1 -8  -22 24 o 208.723 25.070  56.216    12.380  39.131    16.604  77.610    18.580  164.590 41.733  240.549 32.850  -75.95844      53.11099 
1 1 1 -8  -22 25 o 144.265 39.420  30.029    14.117  30.029    14.117  0.0000    0.0000  144.265 39.420  ?       ?       0.000000       39.42030 
1 1 1 -8  -22 26 o 146.826 26.983  28.798    9.2125  43.970    11.644  3.4085    15.063  181.950 27.353  89.184  38.460  92.76618       47.19520 
1 1 1 -8  -22 27 o 350.666 28.630  164.204   24.027  144.490   31.493  191.660   37.166  311.153 43.078  357.130 44.037  -45.97717      61.60391 
1 1 1 -8  -22 28 o 185.552 41.907  52.585    18.328  0.0000    0.0000  52.585    18.328  ?       ?       185.552 41.907  0.000000       41.90672 
1 1 1 -8  -22 29 o 126.523 33.798  23.345    10.519  21.033    13.344  27.142    17.098  117.923 39.659  129.825 44.867  -11.90221      59.88220 
1 1 1 -8  -22 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -22 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -21 1  o 304.625 24.304  115.500   17.726  0.0000    0.0000  115.500   17.726  ?       ?       304.625 24.304  0.000000       24.30408 
1 1 1 -8  -21 2  o 266.025 26.296  88.565    16.668  78.412    28.125  94.062    20.694  239.494 50.248  271.935 32.141  -32.44113      59.64804 
1 1 1 -8  -21 3  o 276.341 14.333  93.142    9.5296  91.903    12.330  94.980    15.017  273.481 18.789  276.953 22.658  -3.471161      29.43480 
1 1 1 -8  -21 4  o 431.288 48.958  246.297   50.075  246.297   50.075  0.0000    0.0000  431.288 48.958  ?       ?       0.000000       48.95773 
1 1 1 -8  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -21 6  o 338.204 19.045  140.211   15.488  143.492   18.595  132.779   27.987  341.065 22.712  322.583 36.581  18.48175       43.05795 
1 1 1 -8  -21 7  o 271.404 22.366  90.990    14.525  81.273    18.938  104.871   22.635  253.494 31.631  287.785 33.186  -34.29105      45.84578 
1 1 1 -8  -21 8  o 176.691 28.316  39.572    11.671  0.0000    0.0000  39.572    11.671  ?       ?       176.691 28.316  0.000000       28.31550 
1 1 1 -8  -21 9  o 347.271 24.152  149.058   20.123  149.646   26.893  148.310   30.331  344.656 32.712  340.923 37.468  3.732910       49.73866 
1 1 1 -8  -21 10 o 214.858 18.522  56.764    9.5139  58.789    11.340  51.951    17.485  217.920 21.848  199.935 37.603  17.98488       43.48965 
1 1 1 -8  -21 11 o 136.759 34.269  24.359    11.290  24.359    11.290  0.0000    0.0000  136.759 34.269  ?       ?       0.000000       34.26884 
1 1 1 -8  -21 12 o 308.291 16.925  116.206   12.548  119.741   16.673  111.588   19.057  311.517 22.317  299.280 26.654  12.23697       34.76342 
1 1 1 -8  -21 13 o 217.278 23.819  58.791    12.290  58.201    16.842  59.464    17.975  212.949 33.894  214.528 35.979  -1.578674      49.42918 
1 1 1 -8  -21 14 o 268.708 40.614  94.142    25.526  0.0000    0.0000  94.142    25.526  ?       ?       268.708 40.614  0.000000       40.61407 
1 1 1 -8  -21 15 o 506.470 28.790  320.550   35.058  319.480   59.449  321.121   43.410  488.301 51.189  502.132 36.049  -13.83179      62.60808 
1 1 1 -8  -21 16 o 192.391 23.605  46.334    10.735  49.541    12.515  37.408    20.881  198.030 26.870  165.858 48.854  32.17216       55.75584 
1 1 1 -8  -21 17 o 402.682 22.877  200.837   22.149  174.814   32.307  223.916   30.424  368.222 36.836  421.434 30.101  -53.21228      47.57045 
1 1 1 -8  -21 18 o 182.351 37.982  44.210    16.177  44.210    16.177  0.0000    0.0000  182.351 37.982  ?       ?       0.000000       37.98187 
1 1 1 -8  -21 19 o 472.708 21.776  276.866   24.785  283.415   32.761  268.101   37.900  473.776 28.778  456.280 34.665  17.49615       45.05352 
1 1 1 -8  -21 20 o 332.012 29.841  140.700   23.664  104.074   28.531  221.436   42.361  276.400 44.249  405.076 44.024  -128.6762      62.41841 
1 1 1 -8  -21 21 o 369.543 49.446  191.613   43.008  0.0000    0.0000  191.613   43.008  ?       ?       369.543 49.446  0.000000       49.44579 
1 1 1 -8  -21 22 o 321.324 23.058  129.697   17.768  135.793   25.845  124.235   24.467  321.875 33.761  307.985 33.442  13.88995       47.52037 
1 1 1 -8  -21 23 o 341.707 19.640  145.373   16.134  133.954   20.972  161.934   25.256  323.564 27.095  353.866 29.840  -30.30225      40.30630 
1 1 1 -8  -21 24 o 286.872 36.624  111.223   24.787  111.223   24.787  0.0000    0.0000  286.872 36.624  ?       ?       0.000000       36.62420 
1 1 1 -8  -21 25 o 235.712 26.318  71.926    14.721  99.911    20.155  39.926    21.553  274.894 30.905  161.558 50.085  113.3361       58.85222 
1 1 1 -8  -21 26 o 303.976 19.851  116.338   14.489  133.775   19.412  94.406    21.771  322.118 25.161  262.456 35.249  59.66238       43.30762 
1 1 1 -8  -21 27 o 184.985 28.782  45.872    12.436  64.752    17.394  26.126    17.788  216.038 34.509  131.971 45.755  84.06705       57.31010 
1 1 1 -8  -21 28 o 97.781  39.774  9.9290    14.728  6.1938    46.845  10.339    15.515  127.106 59.746  99.628  40.710  27.47807       72.29761 
1 1 1 -8  -21 29 o 196.321 26.747  51.721    12.348  56.566    16.419  45.413    18.734  198.257 35.611  168.466 45.148  29.79076       57.50262 
1 1 1 -8  -21 30 o 172.495 27.930  40.772    11.234  44.675    14.449  34.807    17.862  174.661 35.479  144.738 45.703  29.92317       57.85757 
1 1 1 -8  -21 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -21 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -20 1  o 297.249 17.912  108.203   12.795  122.591   20.641  99.225    16.305  313.527 27.549  282.950 24.097  30.57748       36.60114 
1 1 1 -8  -20 2  o 93.324  26.009  11.059    6.0779  6.6206    7.5323  19.343    10.290  80.705  29.573  122.402 33.738  -41.69703      44.86481 
1 1 1 -8  -20 3  o 238.001 14.007  69.021    8.0128  66.228    10.381  73.138    12.603  232.271 18.670  243.485 21.666  -11.21445      28.60036 
1 1 1 -8  -20 4  o 319.469 29.854  127.411   22.759  127.411   22.759  0.0000    0.0000  319.469 29.854  ?       ?       0.000000       29.85412 
1 1 1 -8  -20 5  o 605.469 29.268  454.139   42.655  476.208   63.933  436.435   57.263  610.652 43.654  586.595 40.687  24.05731       59.67535 
1 1 1 -8  -20 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -20 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -20 8  o 152.335 19.803  28.762    7.1109  30.828    8.2902  23.009    13.833  157.242 22.477  134.090 39.832  23.15108       45.73625 
1 1 1 -8  -20 9  o 263.167 22.467  85.305    14.138  90.522    18.660  78.274    21.663  269.371 29.158  247.653 37.396  21.71718       47.41996 
1 1 1 -8  -20 10 o 170.964 23.690  36.458    9.5157  36.458    9.5157  0.0000    0.0000  170.964 23.690  ?       ?       0.000000       23.69034 
1 1 1 -8  -20 11 o 463.997 25.959  265.436   28.963  242.415   36.804  302.884   46.941  439.615 34.965  488.873 40.125  -49.25784      53.22166 
1 1 1 -8  -20 12 o 281.725 16.649  96.883    11.273  102.987   14.787  88.410    17.421  289.494 21.306  266.498 27.470  22.99664       34.76397 
1 1 1 -8  -20 13 o 129.737 30.605  21.680    9.4298  26.335    11.917  13.886    15.422  142.440 34.927  114.796 42.274  27.64388       54.83594 
1 1 1 -8  -20 14 o 258.439 30.505  83.974    18.667  121.644   38.005  71.997    21.430  300.544 54.380  236.080 38.957  64.46371       66.89404 
1 1 1 -8  -20 15 o 467.646 24.459  269.842   27.519  236.843   39.590  300.691   38.278  431.193 38.433  489.705 32.561  -58.51215      50.37191 
1 1 1 -8  -20 16 o 203.893 22.146  51.607    10.726  62.526    12.481  20.755    20.980  224.316 23.390  135.023 49.375  89.29250       54.63493 
1 1 1 -8  -20 17 o 263.763 34.708  89.035    21.566  89.035    21.566  0.0000    0.0000  263.763 34.708  ?       ?       0.000000       34.70799 
1 1 1 -8  -20 18 o 356.094 22.125  156.646   18.926  154.034   27.544  158.983   26.051  348.224 33.163  355.064 30.691  -6.840271      45.18557 
1 1 1 -8  -20 19 o 166.320 26.003  35.121    10.099  36.877    11.738  30.116    19.816  169.304 29.807  150.346 48.215  18.95782       56.68424 
1 1 1 -8  -20 20 o 85.698  37.925  -2.9773   15.496  0.0000    0.0000  -2.9773   15.496  ?       ?       85.698  37.925  0.000000       37.92517 
1 1 1 -8  -20 21 o 255.945 21.531  81.569    13.181  78.516    15.345  90.164    25.744  249.408 25.859  258.465 42.750  -9.057358      49.96204 
1 1 1 -8  -20 22 o 110.842 35.046  15.940    10.500  22.154    12.678  2.3696    18.736  128.444 38.127  99.784  42.961  28.65971       57.43940 
1 1 1 -8  -20 23 o 111.611 31.172  16.506    8.7205  18.055    10.261  12.476    16.548  116.407 34.236  110.259 43.030  6.147995       54.98841 
1 1 1 -8  -20 24 o 172.299 28.809  38.825    11.561  38.825    11.561  0.0000    0.0000  172.299 28.809  ?       ?       0.000000       28.80900 
1 1 1 -8  -20 25 o 116.983 31.608  18.463    9.1367  40.112    12.756  -4.3442   13.093  173.301 31.654  75.205  33.950  98.09602       46.41779 
1 1 1 -8  -20 26 o 67.503  28.884  0.8284    8.3727  9.5752    9.6040  -26.8734  17.092  90.849  33.376  66.419  32.433  24.42966       46.53942 
1 1 1 -8  -20 27 o 75.863  35.591  -11.7152  16.487  45.188    45.402  -20.3583  17.695  161.189 68.048  71.999  34.637  89.18958       76.35567 
1 1 1 -8  -20 28 o 264.922 21.338  89.623    13.532  85.712    15.699  100.933   26.695  255.906 25.760  260.189 44.069  -4.283371      51.04578 
1 1 1 -8  -20 29 o 86.527  31.415  9.2849    8.4714  10.589    9.5417  4.4314    18.409  91.456  33.321  95.481  41.828  -4.025116      53.47735 
1 1 1 -8  -20 30 o 257.301 37.640  96.744    22.690  96.744    22.690  0.0000    0.0000  257.301 37.640  ?       ?       0.000000       37.64016 
1 1 1 -8  -20 31 o 192.039 21.804  48.328    9.9301  58.785    11.176  9.1188    21.641  211.683 22.199  102.654 45.148  109.0283       50.31037 
1 1 1 -8  -20 32 o 88.269  40.055  0.9659    18.510  -84.2908  76.236  6.3068    19.081  108.346 55.045  95.003  42.062  13.34312       69.27600 
1 1 1 -8  -19 1  o 119.410 21.889  17.964    6.0777  14.792    8.4619  21.344    8.7349  107.958 30.899  129.093 28.763  -21.13515      42.21440 
1 1 1 -8  -19 2  o 665.161 35.188  552.230   56.305  557.788   77.254  545.934   82.234  658.564 48.940  648.084 53.021  10.47992       72.15504 
1 1 1 -8  -19 3  o 236.178 19.053  68.349    10.772  68.349    10.772  0.0000    0.0000  236.178 19.053  ?       ?       0.000000       19.05334 
1 1 1 -8  -19 4  o 326.994 22.572  131.176   17.710  135.999   23.285  124.557   27.278  331.157 29.431  314.513 36.608  16.64331       46.97162 
1 1 1 -8  -19 5  o 533.081 23.844  348.016   30.609  343.364   40.309  354.351   47.043  526.557 31.857  532.719 36.804  -6.161926      48.67647 
1 1 1 -8  -19 6  f 241.516 24.375  72.010    14.018  0.0000    0.0000  72.010    14.018  ?       ?       241.516 24.375  0.000000       24.37456 
1 1 1 -8  -19 7  o 214.193 18.041  56.152    9.2426  59.940    13.237  52.549    12.911  219.926 25.397  205.455 26.656  14.47070       36.81842 
1 1 1 -8  -19 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -19 9  o 158.932 32.044  32.218    11.870  32.218    11.870  0.0000    0.0000  158.932 32.044  ?       ?       0.000000       32.04383 
1 1 1 -8  -19 10 o 303.417 23.274  113.070   16.918  113.070   16.918  0.0000    0.0000  303.417 23.274  ?       ?       0.000000       23.27385 
1 1 1 -8  -19 11 o 66.055  27.056  1.9198    6.8733  1.5637    9.1095  2.3904    10.473  73.786  30.770  80.136  33.169  -6.349937      45.24382 
1 1 1 -8  -19 12 o 260.762 16.675  82.933    10.443  79.418    13.568  88.041    16.355  254.103 22.345  266.876 25.701  -12.77344      34.05688 
1 1 1 -8  -19 13 f 322.271 37.252  131.053   28.450  0.0000    0.0000  131.053   28.450  ?       ?       322.271 37.252  0.000000       37.25159 
1 1 1 -8  -19 14 o 626.113 30.691  485.543   46.251  494.170   65.071  476.734   65.753  623.807 43.479  611.706 44.835  12.10114       62.45519 
1 1 1 -8  -19 15 o 189.241 20.041  44.169    9.0171  46.430    10.349  37.037    18.376  193.543 22.570  167.724 44.611  25.81851       49.99523 
1 1 1 -8  -19 16 o 618.665 47.306  494.359   70.121  494.359   70.121  0.0000    0.0000  618.665 47.306  ?       ?       0.000000       47.30606 
1 1 1 -8  -19 17 o 264.297 20.746  85.973    13.132  90.000    15.561  76.008    24.477  269.548 24.168  240.622 43.746  28.92635       49.97797 
1 1 1 -8  -19 18 o 193.443 24.479  46.790    11.177  23.074    14.768  78.589    17.100  133.870 41.451  250.065 28.853  -116.1946      50.50415 
1 1 1 -8  -19 19 o 197.469 45.496  52.522    21.243  0.0000    0.0000  52.522    21.243  ?       ?       197.469 45.496  0.000000       45.49624 
1 1 1 -8  -19 20 o 331.777 26.097  137.415   20.735  128.387   27.082  150.204   32.234  315.907 36.160  339.683 40.077  -23.77548      53.97879 
1 1 1 -8  -19 21 o 242.197 19.224  72.451    11.149  82.854    14.015  54.525    18.397  257.984 22.734  202.671 39.015  55.31241       45.15556 
1 1 1 -8  -19 22 o 262.603 18.657  85.158    11.751  79.370    14.914  94.636    19.084  251.269 24.914  272.513 29.476  -21.24434      38.59422 
1 1 1 -8  -19 23 o 277.596 33.610  100.357   22.067  100.357   22.067  0.0000    0.0000  277.596 33.610  ?       ?       0.000000       33.61033 
1 1 1 -8  -19 24 o 338.599 21.221  143.049   17.260  170.113   21.156  89.179    29.848  367.744 23.960  247.779 51.576  119.9644       56.86921 
1 1 1 -8  -19 25 o 205.507 26.938  54.449    13.044  64.804    16.422  36.749    21.470  222.015 31.523  158.360 50.119  63.65480       59.20831 
1 1 1 -8  -19 26 o 87.766  37.668  2.3273    14.319  0.0000    0.0000  2.3273    14.319  ?       ?       87.766  37.668  0.000000       37.66834 
1 1 1 -8  -19 27 o 197.259 24.805  50.280    11.552  38.732    15.392  65.174    17.481  164.955 39.227  219.023 34.175  -54.06723      52.02612 
1 1 1 -8  -19 28 o 80.381  31.031  6.5579    8.5342  15.284    10.309  -12.4463  15.214  106.077 34.835  71.544  33.758  34.53378       48.50831 
1 1 1 -8  -19 29 o 126.959 30.230  22.320    9.1321  22.320    9.1321  0.0000    0.0000  126.959 30.230  ?       ?       0.000000       30.23004 
1 1 1 -8  -19 30 o 176.517 25.137  41.401    10.410  31.431    13.188  57.885    16.956  145.598 37.341  200.091 36.444  -54.49292      52.17757 
1 1 1 -8  -19 31 o 189.090 25.083  47.753    11.169  40.774    14.513  57.887    17.489  165.290 37.263  197.064 38.138  -31.77370      53.32062 
1 1 1 -8  -19 32 o 120.171 43.222  23.411    15.988  0.0000    0.0000  23.411    15.988  ?       ?       120.171 43.222  0.000000       43.22182 
1 1 1 -8  -19 33 o 100.019 34.351  14.632    10.017  -1.4853   12.706  41.102    16.283  73.556  33.302  158.435 41.924  -84.87881      53.54121 
1 1 1 -8  -18 1  o 914.794 46.596  1059.33   102.569 1065.32   142.721 1052.94   147.506 896.366 66.423  887.539 69.392  8.827087       96.05833 
1 1 1 -8  -18 2  o 417.541 26.543  214.276   26.618  214.276   26.618  0.0000    0.0000  417.541 26.543  ?       ?       0.000000       26.54301 
1 1 1 -8  -18 3  o 371.545 23.939  169.172   21.359  155.485   28.300  187.288   32.558  353.556 33.556  387.777 35.160  -34.22107      48.60257 
1 1 1 -8  -18 4  o 408.671 22.422  204.112   22.037  203.934   31.107  204.290   31.224  405.930 32.000  406.257 32.096  -0.3268127     45.32293 
1 1 1 -8  -18 5  o 499.882 29.708  307.593   35.691  0.0000    0.0000  307.593   35.691  ?       ?       499.882 29.708  0.000000       29.70831 
1 1 1 -8  -18 6  o 346.491 24.826  147.277   20.630  153.408   21.969  101.548   60.004  353.411 25.929  270.471 83.521  82.93939       87.45320 
1 1 1 -8  -18 7  o 671.563 24.001  550.786   38.850  553.728   53.867  547.596   56.085  669.739 33.420  665.282 35.042  4.457764       48.42393 
1 1 1 -8  -18 8  o 246.140 19.243  74.065    11.344  82.003    17.102  67.828    15.159  257.366 27.974  233.933 27.356  23.43373       39.12675 
1 1 1 -8  -18 9  o 232.239 20.683  66.123    11.476  66.123    11.476  0.0000    0.0000  232.239 20.683  ?       ?       0.000000       20.68342 
1 1 1 -8  -18 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -18 11 o 456.689 21.899  254.628   24.075  237.798   28.722  294.381   44.143  439.957 27.174  485.865 37.934  -45.90787      46.66241 
1 1 1 -8  -18 12 o 658.836 40.526  542.664   64.148  0.0000    0.0000  542.664   64.148  ?       ?       658.836 40.526  0.000000       40.52578 
1 1 1 -8  -18 13 o 316.189 19.563  122.076   14.860  134.439   17.528  90.478    28.022  331.379 22.035  264.988 45.436  66.39078       50.49715 
1 1 1 -8  -18 14 o 606.868 30.445  454.435   44.464  423.492   62.671  485.797   63.094  578.260 45.251  621.339 42.314  -43.07831      61.95259 
1 1 1 -8  -18 15 o 292.427 23.471  105.158   16.431  105.158   16.431  0.0000    0.0000  292.427 23.471  ?       ?       0.000000       23.47128 
1 1 1 -8  -18 16 o 107.204 29.931  14.589    8.0415  8.2221    9.9358  26.679    13.692  91.413  33.883  143.603 38.646  -52.18979      51.39679 
1 1 1 -8  -18 17 o 91.716  31.688  9.5315    8.5286  11.521    10.009  4.2598    16.295  100.041 34.338  99.734  41.335  0.3065338      53.73742 
1 1 1 -8  -18 18 o 435.716 31.528  236.991   32.941  0.0000    0.0000  236.991   32.941  ?       ?       435.716 31.528  0.000000       31.52804 
1 1 1 -8  -18 19 o 353.110 28.584  155.477   24.159  63.992    52.806  179.695   27.169  215.044 78.381  379.209 29.919  -164.1643      83.89689 
1 1 1 -8  -18 20 o 170.218 24.388  36.410    9.7361  35.124    11.232  40.299    19.527  165.801 29.122  172.993 45.974  -7.192184      54.42164 
1 1 1 -8  -18 21 o 99.991  33.860  11.953    9.7268  24.967    11.556  -19.6804  18.016  137.856 34.739  76.448  36.269  61.40799       50.22195 
1 1 1 -8  -18 22 o 210.265 25.413  55.668    12.639  55.668    12.639  0.0000    0.0000  210.265 25.413  ?       ?       0.000000       25.41332 
1 1 1 -8  -18 23 o 158.646 25.563  32.121    9.4582  58.986    14.954  14.210    12.211  214.438 29.681  108.590 37.894  105.8471       48.13432 
1 1 1 -8  -18 24 o 75.340  29.200  4.9740    7.5788  4.1066    9.0105  7.0715    14.012  77.540  31.265  96.362  38.941  -18.82113      49.93940 
1 1 1 -8  -18 25 o 148.596 40.583  30.657    14.967  0.0000    0.0000  30.657    14.967  ?       ?       148.596 40.583  0.000000       40.58329 
1 1 1 -8  -18 26 o 312.405 25.414  124.261   19.003  123.000   24.503  126.163   30.099  304.858 33.863  301.550 42.523  3.307800       54.35954 
1 1 1 -8  -18 27 o 240.792 19.883  72.796    11.455  66.989    13.116  91.472    23.522  228.878 24.097  257.162 39.118  -28.28409      45.94458 
1 1 1 -8  -18 28 o 132.518 34.624  24.507    11.197  24.507    11.197  0.0000    0.0000  132.518 34.624  ?       ?       0.000000       34.62372 
1 1 1 -8  -18 29 o 150.024 28.657  30.393    10.001  38.158    11.718  9.5705    19.190  167.706 30.046  105.106 44.298  62.59991       53.52694 
1 1 1 -8  -18 30 o 215.740 20.122  59.518    10.360  63.373    11.742  45.970    22.009  221.305 22.279  165.545 50.484  55.75954       55.18180 
1 1 1 -8  -18 31 o 121.858 42.861  22.828    15.641  0.0000    0.0000  22.828    15.641  ?       ?       121.858 42.861  0.000000       42.86112 
1 1 1 -8  -18 32 o 225.815 21.358  66.475    11.506  82.726    14.642  40.246    18.602  249.117 24.669  153.957 46.300  95.15948       52.46185 
1 1 1 -8  -18 33 o 90.012  38.695  6.8764    15.156  32.657    72.547  5.6999    15.498  130.891 64.498  88.884  38.668  42.00704       75.20132 
1 1 1 -8  -17 1  o 562.094 32.625  389.878   44.083  389.878   44.083  0.0000    0.0000  562.094 32.625  ?       ?       0.000000       32.62509 
1 1 1 -8  -17 2  o 192.420 19.684  45.452    9.0156  47.535    11.420  42.007    14.688  195.919 24.691  181.794 34.733  14.12445       42.61458 
1 1 1 -8  -17 3  o 505.087 24.642  311.800   29.958  297.411   44.250  323.975   40.706  489.210 37.758  512.376 33.084  -23.16595      50.20177 
1 1 1 -8  -17 4  o 379.499 25.460  176.460   23.192  0.0000    0.0000  176.460   23.192  ?       ?       379.499 25.460  0.000000       25.46038 
1 1 1 -8  -17 5  f 449.949 21.635  246.793   23.433  253.508   33.436  240.312   32.850  453.830 30.697  441.723 31.001  12.10699       43.62769 
1 1 1 -8  -17 6  o 342.937 18.960  143.212   15.637  145.794   19.568  138.650   26.009  345.203 23.622  334.561 32.614  10.64148       40.26978 
1 1 1 -8  -17 7  o 302.056 22.230  111.592   16.097  139.848   21.885  78.285    23.760  337.342 27.099  248.307 41.070  89.03517       49.20498 
1 1 1 -8  -17 8  o 393.385 24.800  189.379   23.434  189.379   23.434  0.0000    0.0000  393.385 24.800  ?       ?       0.000000       24.80032 
1 1 1 -8  -17 9  o 565.019 26.283  390.512   35.753  388.503   50.635  392.509   50.491  559.697 37.693  562.712 37.378  -3.014343      53.08374 
1 1 1 -8  -17 10 o 541.821 25.008  358.777   32.625  337.001   51.917  372.987   41.940  519.406 41.753  550.447 31.694  -31.04041      52.41968 
1 1 1 -8  -17 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -17 12 f 328.209 18.052  131.158   14.249  128.110   18.605  135.482   22.161  323.294 24.008  331.646 27.937  -8.352020      36.83572 
1 1 1 -8  -17 13 o 509.424 29.974  319.385   36.702  299.801   49.059  344.278   55.310  489.024 41.959  523.236 44.198  -34.21259      60.94255 
1 1 1 -8  -17 14 o 908.959 46.486  1040.31   101.672 1040.31   101.672 0.0000    0.0000  908.959 46.486  ?       ?       0.000000       46.48600 
1 1 1 -8  -17 15 o 520.321 31.430  334.362   39.298  277.817   52.801  404.578   58.839  467.315 47.458  566.984 43.312  -99.66885      64.25121 
1 1 1 -8  -17 16 o 589.464 26.996  426.762   38.316  336.252   51.418  539.788   57.459  516.926 41.551  658.668 36.274  -141.7423      55.15656 
1 1 1 -8  -17 17 o 395.460 29.741  193.615   28.187  186.471   40.390  200.399   39.355  382.200 44.610  397.741 41.599  -15.54080      60.99636 
1 1 1 -8  -17 18 o 521.496 41.820  344.637   52.211  0.0000    0.0000  344.637   52.211  ?       ?       521.496 41.820  0.000000       41.82038 
1 1 1 -8  -17 19 o 568.753 29.715  401.221   40.660  353.041   58.833  445.278   56.259  522.939 47.105  593.271 39.504  -70.33185      61.47675 
1 1 1 -8  -17 20 o 78.484  28.552  6.3481    7.0024  8.1760    7.9380  -0.0641   14.867  86.269  30.517  88.962  38.285  -2.693146      48.95972 
1 1 1 -8  -17 21 o 421.532 29.860  222.431   30.191  222.431   30.191  0.0000    0.0000  421.532 29.860  ?       ?       0.000000       29.85983 
1 1 1 -8  -17 22 o 109.217 32.290  15.297    9.1076  38.562    12.462  -11.3780  13.344  173.037 30.967  69.498  32.414  103.5390       44.82882 
1 1 1 -8  -17 23 o 235.088 20.176  68.447    11.341  65.119    13.283  77.398    21.783  227.885 24.529  242.623 38.469  -14.73807      45.62423 
1 1 1 -8  -17 24 o 390.914 31.183  195.125   29.186  0.0000    0.0000  195.125   29.186  ?       ?       390.914 31.183  0.000000       31.18331 
1 1 1 -8  -17 25 o 266.455 18.471  87.916    11.809  88.270    15.004  87.341    19.142  264.864 23.715  259.740 31.146  5.123810       39.14691 
1 1 1 -8  -17 26 o 183.058 19.797  42.010    8.6100  39.402    10.211  48.427    16.016  175.397 24.805  189.179 36.389  -13.78154      44.03895 
1 1 1 -8  -17 27 o 156.794 33.030  33.217    12.108  33.217    12.108  0.0000    0.0000  156.794 33.030  ?       ?       0.000000       33.02957 
1 1 1 -8  -17 28 o 193.267 19.069  46.978    8.7816  51.352    10.481  36.670    16.088  200.866 21.971  159.378 41.433  41.48753       46.89766 
1 1 1 -8  -17 29 o 69.953  28.277  3.6074    7.3907  9.3920    8.5247  -13.8992  14.830  87.971  31.570  69.202  32.853  18.76936       45.56274 
1 1 1 -8  -17 30 o 139.228 47.395  30.535    19.060  0.0000    0.0000  30.535    19.060  ?       ?       139.228 47.395  0.000000       47.39469 
1 1 1 -8  -17 31 o 237.219 21.444  72.657    12.149  76.508    14.322  62.781    22.938  240.726 25.008  195.383 48.782  45.34302       54.81835 
1 1 1 -8  -17 32 o 122.427 33.091  21.835    10.012  20.556    11.768  25.187    19.053  117.045 37.113  124.800 46.790  -7.754715      59.72191 
1 1 1 -8  -17 33 o 170.870 20.950  38.310    8.4618  35.415    9.4352  50.209    19.128  161.585 24.992  172.551 45.336  -10.96631      51.76833 
1 1 1 -8  -16 1  o 154.025 19.456  29.256    7.0736  30.973    8.8913  26.295    11.675  157.710 24.117  143.474 34.192  14.23573       41.84207 
1 1 1 -8  -16 2  o 480.528 23.974  281.858   27.725  273.510   33.010  301.849   51.083  472.099 29.104  491.247 43.522  -19.14832      52.35604 
1 1 1 -8  -16 3  o 405.292 39.791  204.760   38.433  0.0000    0.0000  204.760   38.433  ?       ?       405.292 39.791  0.000000       39.79102 
1 1 1 -8  -16 4  o 125.437 32.676  20.001    9.9926  21.646    26.770  19.734    10.771  148.020 55.469  124.872 34.557  23.14817       65.35326 
1 1 1 -8  -16 5  o 591.475 25.421  427.034   36.216  433.360   48.805  419.283   54.025  593.200 34.224  581.859 38.679  11.34119       51.64637 
1 1 1 -8  -16 6  o 539.676 22.387  354.717   29.105  380.371   42.101  331.233   40.281  556.521 31.463  518.968 32.310  37.55341       45.09808 
1 1 1 -8  -16 7  o 558.551 32.624  383.632   43.801  383.632   43.801  0.0000    0.0000  558.551 32.624  ?       ?       0.000000       32.62361 
1 1 1 -8  -16 8  o 86.360  28.137  8.7898    6.7320  5.0004    7.9630  18.283    12.604  78.096  30.020  122.249 38.363  -44.15295      48.71271 
1 1 1 -8  -16 9  o 869.755 34.897  930.980   73.129  878.091   98.686  995.393   108.908 836.865 49.060  889.920 50.903  -53.05481      70.69650 
1 1 1 -8  -16 10 o 590.679 36.410  431.083   51.670  0.0000    0.0000  431.083   51.670  ?       ?       590.679 36.410  0.000000       36.41035 
1 1 1 -8  -16 11 o 480.282 23.575  281.485   27.252  280.029   33.722  284.226   46.267  477.614 29.388  477.665 40.502  -0.5184937E-01 50.04013 
1 1 1 -8  -16 12 o 272.979 33.148  92.780    21.398  92.780    21.398  0.0000    0.0000  272.979 33.148  ?       ?       0.000000       33.14778 
1 1 1 -8  -16 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -16 14 o 950.682 54.348  1149.15   124.219 1149.15   124.219 0.0000    0.0000  950.682 54.348  ?       ?       0.000000       54.34810 
1 1 1 -8  -16 15 o 715.205 30.895  629.137   53.219  548.697   70.420  736.269   81.267  661.303 44.364  766.596 44.097  -105.2932      62.55155 
1 1 1 -8  -16 16 o 410.760 24.056  206.592   23.751  201.393   33.807  211.659   33.376  402.330 35.158  412.994 33.769  -10.66449      48.74820 
1 1 1 -8  -16 17 o 75.979  33.551  -3.3233   12.065  0.0000    0.0000  -3.3233   12.065  ?       ?       75.979  33.551  0.000000       33.55141 
1 1 1 -8  -16 18 o 146.728 24.640  27.025    8.4194  23.511    10.237  34.372    14.801  135.409 31.851  162.988 38.272  -27.57933      49.79237 
1 1 1 -8  -16 19 f 341.230 17.625  141.999   14.471  121.099   19.271  169.022   21.913  313.192 25.712  370.653 24.627  -57.46100      35.60387 
1 1 1 -8  -16 20 o 762.092 59.315  773.331   108.274 773.331   108.274 0.0000    0.0000  762.092 59.315  ?       ?       0.000000       59.31529 
1 1 1 -8  -16 21 o 127.297 26.738  20.723    7.9555  45.294    12.547  4.2037    10.288  189.366 28.313  82.773  33.397  106.5924       43.78295 
1 1 1 -8  -16 22 o 541.561 27.182  364.556   35.426  343.945   44.149  401.818   59.361  520.857 35.318  555.408 44.646  -34.55115      56.92664 
1 1 1 -8  -16 23 o 97.426  40.479  4.5752    15.682  0.0000    0.0000  4.5752    15.682  ?       ?       97.426  40.479  0.000000       40.47949 
1 1 1 -8  -16 24 o 211.552 19.249  55.424    9.7237  60.201    11.180  40.583    19.706  219.939 21.321  171.493 46.455  48.44556       51.11439 
1 1 1 -8  -16 25 o 188.069 25.634  44.999    11.336  38.679    13.910  57.499    19.562  170.537 34.961  205.914 40.792  -35.37753      53.72413 
1 1 1 -8  -16 26 o 367.998 27.580  172.505   24.325  153.767   32.689  195.757   36.413  336.986 41.024  381.433 40.143  -44.44666      57.39705 
1 1 1 -8  -16 27 o 153.223 24.860  30.290    8.8813  30.290    8.8813  0.0000    0.0000  153.223 24.860  ?       ?       0.000000       24.86015 
1 1 1 -8  -16 28 o 95.645  30.775  11.870    8.0686  13.437    9.1902  6.5975    16.854  101.292 32.866  99.451  41.691  1.841484       53.08742 
1 1 1 -8  -16 29 o 77.684  30.684  5.3916    8.5013  1.7395    9.9520  15.251    16.352  74.146  31.602  111.801 43.008  -37.65529      53.37016 
1 1 1 -8  -16 30 o 226.328 97.510  209.237   96.651  0.0000    0.0000  209.237   96.651  ?       ?       226.328 97.510  0.000000       97.51041 
1 1 1 -8  -16 31 o 255.120 22.515  84.308    13.725  82.010    19.610  86.515    19.217  240.974 34.706  249.549 32.681  -8.575333      47.67148 
1 1 1 -8  -16 32 o 53.740  24.035  -1.6501   6.3940  -3.5055   7.3029  4.4431    13.234  54.345  24.853  84.724  36.285  -30.37900      43.98039 
1 1 1 -8  -16 33 o 106.265 33.338  16.591    9.5188  16.591    9.5188  0.0000    0.0000  106.265 33.338  ?       ?       0.000000       33.33757 
1 1 1 -8  -16 34 f 143.591 25.276  28.253    8.4425  27.529    9.5715  30.793    17.918  138.821 29.471  132.492 45.923  6.329285       54.56647 
1 1 1 -8  -15 1  o 294.926 20.961  106.165   14.827  108.496   19.778  103.174   22.404  296.919 27.919  288.430 32.753  8.488861       43.03724 
1 1 1 -8  -15 2  o 380.365 34.551  178.851   31.382  0.0000    0.0000  178.851   31.382  ?       ?       380.365 34.551  0.000000       34.55142 
1 1 1 -8  -15 3  o 800.034 31.826  784.128   61.349  803.967   106.568 774.294   75.029  798.262 55.645  791.928 39.366  6.334778       68.16247 
1 1 1 -8  -15 4  o 52.346  22.010  0.4004    4.7197  0.5001    5.8243  0.2098    8.0547  58.121  24.445  67.237  28.536  -9.115364      37.57474 
1 1 1 -8  -15 5  o 296.075 19.789  106.811   14.064  110.602   19.827  102.973   19.953  299.997 27.688  289.127 28.975  10.87048       40.07657 
1 1 1 -8  -15 6  o 671.412 39.820  556.918   64.257  556.918   64.257  0.0000    0.0000  671.412 39.820  ?       ?       0.000000       39.82033 
1 1 1 -8  -15 7  o 716.537 35.553  631.182   61.310  635.856   84.313  625.936   89.315  713.325 49.261  705.947 52.787  7.377930       72.20194 
1 1 1 -8  -15 8  o 885.397 31.388  959.421   66.988  926.988   92.860  994.611   96.727  864.255 44.656  895.164 44.901  -30.90924      63.32675 
1 1 1 -8  -15 9  o 555.854 33.724  379.832   45.043  0.0000    0.0000  379.832   45.043  ?       ?       555.854 33.724  0.000000       33.72376 
1 1 1 -8  -15 10 o 357.057 18.916  155.060   16.248  162.073   19.922  141.126   28.080  364.464 22.754  337.454 34.973  27.01019       41.72409 
1 1 1 -8  -15 11 o 510.240 22.236  317.013   27.325  308.311   40.976  323.983   36.669  500.241 34.134  514.107 29.670  -13.86600      45.22611 
1 1 1 -8  -15 12 o 450.214 23.275  247.232   25.212  238.949   31.977  260.841   40.989  441.021 30.216  458.829 37.325  -17.80789      48.02245 
1 1 1 -8  -15 13 o 760.162 49.082  725.549   89.595  725.549   89.595  0.0000    0.0000  760.162 49.082  ?       ?       0.000000       49.08216 
1 1 1 -8  -15 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -15 15 o 464.153 26.543  263.919   29.619  205.743   42.367  319.536   41.425  404.221 44.130  508.609 33.931  -104.3876      55.66617 
1 1 1 -8  -15 16 o 443.788 28.928  242.186   30.825  0.0000    0.0000  242.186   30.825  ?       ?       443.788 28.928  0.000000       28.92845 
1 1 1 -8  -15 17 o 465.238 28.775  266.274   32.162  261.084   43.889  272.292   47.265  456.620 40.224  465.414 42.535  -8.793457      58.54209 
1 1 1 -8  -15 18 f 324.403 19.458  128.453   15.169  132.448   18.306  119.698   27.098  328.669 23.219  308.612 37.114  20.05746       43.77877 
1 1 1 -8  -15 19 o 725.898 67.481  704.197   116.905 704.197   116.905 0.0000    0.0000  725.898 67.481  ?       ?       0.000000       67.48090 
1 1 1 -8  -15 20 o 242.775 22.473  72.630    13.023  154.171   22.630  32.258    15.923  353.299 26.730  157.311 41.380  195.9885       49.26212 
1 1 1 -8  -15 21 o 424.943 20.195  221.001   20.659  246.915   28.619  192.805   29.853  447.007 26.640  392.858 31.746  54.14886       41.44276 
1 1 1 -8  -15 22 o 166.420 36.832  36.191    14.407  0.0000    0.0000  36.191    14.407  ?       ?       166.420 36.832  0.000000       36.83222 
1 1 1 -8  -15 23 o 239.717 28.151  72.372    15.982  46.448    55.565  74.710    16.687  194.909 77.968  243.313 28.977  -48.40378      83.17835 
1 1 1 -8  -15 24 o 322.612 21.370  128.714   16.551  101.562   24.866  150.310   22.177  279.252 37.857  346.477 26.718  -67.22546      46.33592 
1 1 1 -8  -15 25 o 145.855 20.937  26.759    7.1616  25.626    8.3692  29.857    13.840  141.381 25.456  148.928 38.284  -7.546890      45.97410 
1 1 1 -8  -15 26 o 388.891 36.674  198.950   34.026  198.950   34.026  0.0000    0.0000  388.891 36.674  ?       ?       0.000000       36.67387 
1 1 1 -8  -15 27 o 263.908 21.374  87.304    13.502  66.580    19.276  107.263   18.917  221.996 37.287  289.395 27.403  -67.39929      46.27367 
1 1 1 -8  -15 28 o 90.197  27.376  10.557    6.4824  9.5316    7.4217  13.858    13.312  87.666  29.577  106.998 39.298  -19.33128      49.18466 
1 1 1 -8  -15 29 o 278.561 38.844  107.979   25.414  0.0000    0.0000  107.979   25.414  ?       ?       278.561 38.844  0.000000       38.84430 
1 1 1 -8  -15 30 o 169.423 20.448  36.662    8.1950  36.527    9.1855  37.186    18.142  167.780 23.305  155.747 45.445  12.03230       51.07246 
1 1 1 -8  -15 31 o 120.410 43.550  21.303    16.260  194.329   77.294  13.292    16.632  236.231 92.761  105.916 42.558  130.3153       102.0578 
1 1 1 -8  -15 32 o 173.197 31.645  42.122    12.744  42.122    12.744  0.0000    0.0000  173.197 31.645  ?       ?       0.000000       31.64473 
1 1 1 -8  -15 33 o 156.316 20.350  31.873    7.4975  30.423    8.8555  35.545    14.089  149.689 25.412  151.831 38.414  -2.141510      46.05844 
1 1 1 -8  -15 34 o 114.434 28.299  18.643    7.7741  21.132    9.4719  13.506    13.608  119.608 32.124  99.183  38.929  20.42513       50.47234 
1 1 1 -8  -14 1  f 660.288 40.732  538.797   64.614  544.590   105.233 535.292   81.863  650.710 67.988  653.241 52.346  -2.531372      85.80473 
1 1 1 -8  -14 2  o 917.213 99.069  1141.12   215.899 0.0000    0.0000  1141.12   215.899 ?       ?       917.213 99.069  0.000000       99.06901 
1 1 1 -8  -14 3  o 313.566 14.062  119.196   10.618  122.450   14.539  115.476   15.544  317.267 19.069  307.802 21.044  9.465515       28.39886 
1 1 1 -8  -14 4  o 227.900 15.510  63.155    8.4831  56.629    13.764  67.152    10.772  214.016 27.257  234.599 19.187  -20.58339      33.33309 
1 1 1 -8  -14 5  o 986.543 68.586  1241.91   162.338 1241.91   162.338 0.0000    0.0000  986.543 68.586  ?       ?       0.000000       68.58612 
1 1 1 -8  -14 6  o 272.072 14.306  89.806    9.3636  106.924   12.825  70.263    13.703  296.541 17.998  239.303 24.044  57.23723       30.03434 
1 1 1 -8  -14 7  o 665.049 25.117  538.456   40.255  568.878   58.223  510.597   55.717  680.753 35.550  644.724 35.938  36.02832       50.54995 
1 1 1 -8  -14 8  o 803.766 38.587  794.850   74.659  0.0000    0.0000  794.850   74.659  ?       ?       803.766 38.587  0.000000       38.58718 
1 1 1 -8  -14 9  o 254.960 20.579  79.360    12.559  77.342    16.906  81.845    18.762  250.380 28.473  257.194 30.829  -6.813675      41.96597 
1 1 1 -8  -14 10 o 544.792 23.134  361.207   30.357  332.227   46.889  382.122   39.833  518.917 37.684  558.938 29.625  -40.02057      47.93457 
1 1 1 -8  -14 11 o 232.747 20.348  66.220    11.319  56.352    14.814  80.061    17.544  212.936 29.617  254.605 29.061  -41.66888      41.49384 
1 1 1 -8  -14 12 o 844.863 54.549  898.078   110.669 898.078   110.669 0.0000    0.0000  844.863 54.549  ?       ?       0.000000       54.54899 
1 1 1 -8  -14 13 f 69.070  23.604  5.3225    4.7282  6.4048    5.4515  2.0363    9.4992  75.119  25.349  76.464  31.613  -1.345192      40.52143 
1 1 1 -8  -14 14 o 354.965 21.097  153.609   17.998  132.229   29.854  165.815   22.558  325.296 38.776  368.027 25.547  -42.73077      46.43546 
1 1 1 -8  -14 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -14 16 o 509.958 26.160  318.228   32.100  311.062   45.531  325.310   45.263  500.444 37.968  512.250 36.846  -11.80518      52.90775 
1 1 1 -8  -14 17 o 490.012 31.332  295.910   36.872  317.480   51.933  273.986   52.359  503.109 43.174  465.388 47.255  37.72092       64.00793 
1 1 1 -8  -14 18 o 283.304 22.260  98.365    15.103  98.365    15.103  0.0000    0.0000  283.304 22.260  ?       ?       0.000000       22.26041 
1 1 1 -8  -14 19 o 392.766 34.660  192.131   32.528  184.223   35.121  239.844   86.267  383.172 38.486  407.572 90.073  -24.40027      97.95049 
1 1 1 -8  -14 20 f 182.902 15.266  40.872    6.6797  48.839    9.2555  32.211    9.6500  199.368 19.477  160.219 25.826  39.14890       32.34697 
1 1 1 -8  -14 21 o 170.009 18.998  35.639    7.6645  29.296    11.289  41.064    10.439  151.113 31.944  181.492 24.446  -30.37901      40.22526 
1 1 1 -8  -14 22 o 558.705 33.219  390.598   44.605  0.0000    0.0000  390.598   44.605  ?       ?       558.705 33.219  0.000000       33.21926 
1 1 1 -8  -14 23 o 90.794  29.674  9.9524    7.4848  14.250    9.2713  1.9095    12.683  106.414 32.825  85.482  36.020  20.93141       48.73350 
1 1 1 -8  -14 24 o 82.764  28.577  7.8540    6.9359  3.6224    8.3214  17.484    12.553  74.911  30.102  117.923 38.423  -43.01151      48.81015 
1 1 1 -8  -14 25 o 285.500 22.188  101.296   15.173  101.296   15.173  0.0000    0.0000  285.500 22.188  ?       ?       0.000000       22.18779 
1 1 1 -8  -14 26 o 344.765 26.458  150.017   21.854  135.942   29.157  168.064   33.014  320.545 38.442  356.297 39.018  -35.75153      54.77418 
1 1 1 -8  -14 27 o 171.751 18.661  36.841    7.6135  35.643    8.3742  42.553    18.283  168.131 21.094  173.741 43.648  -5.609756      48.47824 
1 1 1 -8  -14 28 o 150.540 44.166  32.464    17.095  0.0000    0.0000  32.464    17.095  ?       ?       150.540 44.166  0.000000       44.16630 
1 1 1 -8  -14 29 o 391.354 24.047  195.025   22.610  200.353   28.147  185.332   37.964  391.083 30.041  359.829 44.660  31.25488       53.82349 
1 1 1 -8  -14 30 f 62.195  24.305  3.3423    5.2851  3.5476    5.8240  2.3845    12.581  64.687  25.444  82.286  35.312  -17.59948      43.52425 
1 1 1 -8  -14 31 o 187.229 30.924  48.024    13.490  48.024    13.490  0.0000    0.0000  187.229 30.924  ?       ?       0.000000       30.92359 
1 1 1 -8  -14 32 f 188.452 18.703  45.318    8.3973  42.197    9.5625  55.837    17.553  179.645 22.543  193.838 38.864  -14.19337      44.92875 
1 1 1 -8  -14 33 o 125.057 27.647  21.761    8.1250  16.681    9.6477  34.155    15.068  107.073 33.558  146.944 40.952  -39.87061      52.94527 
1 1 1 -8  -14 34 o 137.908 39.216  30.268    13.674  0.0000    0.0000  30.268    13.674  ?       ?       137.908 39.216  0.000000       39.21603 
1 1 1 -8  -13 1  o 1052.28 59.263  1391.45   149.946 0.0000    0.0000  1391.45   149.946 ?       ?       1052.28 59.263  0.000000       59.26281 
1 1 1 -8  -13 2  f 1235.98 41.733  1880.48   124.350 1886.96   175.434 1873.93   176.283 1226.00 59.448  1221.35 59.968  4.656982       84.44098 
1 1 1 -8  -13 3  o 466.827 26.784  265.941   30.060  265.799   41.893  266.092   43.157  464.258 37.701  464.210 38.865  0.4824829E-01  54.14626 
1 1 1 -8  -13 4  o 543.880 41.981  365.922   54.697  365.922   54.697  0.0000    0.0000  543.880 41.981  ?       ?       0.000000       41.98098 
1 1 1 -8  -13 5  o 481.553 25.973  282.787   30.084  314.695   46.978  260.604   39.170  505.025 38.828  460.160 35.533  44.86508       52.63290 
1 1 1 -8  -13 6  o 1384.30 49.812  2379.07   166.200 2415.64   219.165 2329.57   254.959 1380.66 65.942  1342.01 79.043  38.64478       102.9375 
1 1 1 -8  -13 7  o 1094.91 63.204  1515.20   166.362 0.0000    0.0000  1515.20   166.362 ?       ?       1094.91 63.204  0.000000       63.20432 
1 1 1 -8  -13 8  o 757.245 37.661  704.671   68.634  703.747   145.498 704.935   77.839  732.030 83.839  755.425 42.856  -23.39563      94.15725 
1 1 1 -8  -13 9  o 519.644 23.552  328.614   29.470  336.920   44.529  322.140   39.312  523.545 35.438  512.758 31.915  10.78607       47.69090 
1 1 1 -8  -13 10 o 551.981 28.605  372.108   37.990  315.815   53.713  428.453   53.738  504.105 44.594  589.897 37.934  -85.79147      58.54621 
1 1 1 -8  -13 11 f 871.984 42.848  939.166   89.926  939.166   89.926  0.0000    0.0000  871.984 42.848  ?       ?       0.000000       42.84755 
1 1 1 -8  -13 12 o 974.622 44.184  1175.24   103.693 1172.93   163.947 1176.78   133.870 955.077 71.624  967.108 57.597  -12.03064      91.91016 
1 1 1 -8  -13 13 o 398.757 18.750  193.199   18.000  139.155   24.665  254.776   26.327  336.209 30.726  457.175 23.936  -120.9662      38.94899 
1 1 1 -8  -13 14 o 518.277 33.643  330.417   41.868  0.0000    0.0000  330.417   41.868  ?       ?       518.277 33.643  0.000000       33.64265 
1 1 1 -8  -13 15 f 541.843 25.009  358.297   32.627  356.911   43.089  360.161   49.950  538.540 33.304  539.236 38.624  -0.6959839     51.00011 
1 1 1 -8  -13 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -13 17 o 564.994 26.078  390.417   35.476  368.597   46.880  419.655   54.267  545.809 35.774  581.271 38.894  -35.46185      52.84434 
1 1 1 -8  -13 18 o 443.759 43.823  247.819   46.337  247.819   46.337  0.0000    0.0000  443.759 43.823  ?       ?       0.000000       43.82318 
1 1 1 -8  -13 19 o 117.410 17.503  17.098    4.8099  21.917    6.9728  12.722    6.6435  132.298 22.645  100.261 26.893  32.03767       35.15723 
1 1 1 -8  -13 20 o 964.078 36.437  1154.76   84.654  1081.59   132.893 1204.72   109.819 910.282 60.820  975.872 46.749  -65.59058      76.71036 
1 1 1 -8  -13 21 o 397.604 27.656  195.181   26.382  0.0000    0.0000  195.181   26.382  ?       ?       397.604 27.656  0.000000       27.65572 
1 1 1 -8  -13 22 o 146.577 16.005  26.422    5.5717  20.975    6.7687  37.871    9.8128  129.117 22.533  174.190 23.969  -45.07353      32.89752 
1 1 1 -8  -13 23 o 171.937 21.092  36.724    8.5721  40.576    11.002  30.770    13.676  179.586 26.142  153.262 37.315  26.32484       45.56105 
1 1 1 -8  -13 24 o 282.454 21.790  98.631    14.744  98.631    14.744  0.0000    0.0000  282.454 21.790  ?       ?       0.000000       21.78969 
1 1 1 -8  -13 25 o 224.871 22.642  63.044    12.125  52.675    15.225  81.025    20.048  202.001 32.307  250.665 34.005  -48.66347      46.90475 
1 1 1 -8  -13 26 o 365.976 20.933  166.014   18.418  142.900   22.299  215.634   32.673  336.142 27.724  409.393 33.346  -73.25067      43.36537 
1 1 1 -8  -13 27 o 257.286 37.788  88.559    22.773  0.0000    0.0000  88.559    22.773  ?       ?       257.286 37.788  0.000000       37.78802 
1 1 1 -8  -13 28 o 253.721 20.314  80.551    12.339  86.315    18.534  75.962    16.537  257.288 30.427  242.089 28.862  15.19916       41.93826 
1 1 1 -8  -13 29 o 61.568  25.096  2.2501    5.8783  0.5137    6.6871  8.1539    12.331  60.556  25.860  93.067  36.892  -32.51057      45.05341 
1 1 1 -8  -13 30 o 89.724  31.240  10.062    8.2963  10.062    8.2963  0.0000    0.0000  89.724  31.240  ?       ?       0.000000       31.23989 
1 1 1 -8  -13 31 o 204.342 17.999  52.682    8.7887  51.301    10.218  56.609    17.231  199.806 21.521  198.986 37.236  0.8204041      43.00809 
1 1 1 -8  -13 32 o 160.942 21.108  33.611    8.0040  23.309    10.550  47.585    12.286  127.053 33.804  187.390 28.017  -60.33611      43.90523 
1 1 1 -8  -13 33 o 119.274 36.262  21.308    11.367  0.0000    0.0000  21.308    11.367  ?       ?       119.274 36.262  0.000000       36.26226 
1 1 1 -8  -13 34 o 143.785 21.182  27.310    7.1329  24.753    8.1202  35.948    14.926  133.928 26.052  149.785 40.368  -15.85738      48.04472 
1 1 1 -8  -12 1  o 759.442 39.353  709.808   71.907  673.420   101.025 747.172   102.371 731.688 57.656  772.152 55.281  -40.46436      79.87617 
1 1 1 -8  -12 2  o 205.119 17.143  51.308    8.4118  43.270    11.277  61.389    12.629  186.932 25.665  223.568 23.762  -36.63554      34.97648 
1 1 1 -8  -12 3  o 741.503 41.185  678.744   73.439  678.744   73.439  0.0000    0.0000  741.503 41.185  ?       ?       0.000000       41.18518 
1 1 1 -8  -12 4  o 919.257 37.695  1038.96   83.479  1096.41   117.595 980.591   118.526 936.647 52.210  883.468 55.856  53.17957       76.45786 
1 1 1 -8  -12 5  o 541.899 29.549  359.241   38.512  372.486   54.292  345.826   54.639  548.414 41.310  527.663 43.271  20.75098       59.82362 
1 1 1 -8  -12 6  o 321.090 22.634  125.835   17.433  111.198   25.472  138.731   23.911  299.121 35.996  335.932 29.791  -36.81116      46.72464 
1 1 1 -8  -12 7  o 444.539 25.343  241.151   27.086  0.0000    0.0000  241.151   27.086  ?       ?       444.539 25.343  0.000000       25.34303 
1 1 1 -8  -12 8  o 808.391 36.279  802.694   70.624  810.647   90.125  790.041   113.683 808.002 46.396  790.298 60.032  17.70355       75.87153 
1 1 1 -8  -12 9  o 426.241 21.504  221.038   22.057  216.527   34.560  224.138   28.651  419.300 34.444  428.101 27.873  -8.801086      44.30888 
1 1 1 -8  -12 10 o 666.769 39.103  547.763   62.670  547.763   62.670  0.0000    0.0000  666.769 39.103  ?       ?       0.000000       39.10347 
1 1 1 -8  -12 11 o 869.519 33.859  925.778   70.943  918.852   102.046 932.257   98.694  859.442 49.389  866.742 47.345  -7.300415      68.41654 
1 1 1 -8  -12 12 o 500.954 25.311  305.867   30.513  204.433   47.057  379.453   40.080  403.315 49.355  557.101 29.910  -153.7864      57.71077 
1 1 1 -8  -12 13 o 300.372 30.701  111.203   21.950  0.0000    0.0000  111.203   21.950  ?       ?       300.372 30.701  0.000000       30.70057 
1 1 1 -8  -12 14 o 517.138 27.555  326.714   34.278  300.990   52.356  346.014   45.348  491.531 44.605  530.149 35.638  -38.61801      57.09363 
1 1 1 -8  -12 15 f 289.657 14.910  101.840   10.391  92.186    14.267  112.749   15.165  274.663 21.692  304.062 20.784  -29.39957      30.04153 
1 1 1 -8  -12 16 o 368.110 19.056  164.852   16.878  129.872   27.531  185.913   21.363  323.176 35.891  390.355 22.767  -67.17941      42.50301 
1 1 1 -8  -12 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -12 18 o 289.862 20.897  102.679   14.526  173.260   24.929  66.396    17.873  375.478 27.695  230.216 33.109  145.2621       43.16527 
1 1 1 -8  -12 19 o 428.605 19.221  223.666   19.838  208.528   28.033  238.853   28.077  411.719 28.376  441.282 26.477  -29.56381      38.81021 
1 1 1 -8  -12 20 o 597.208 35.410  442.661   50.825  0.0000    0.0000  442.661   50.825  ?       ?       597.208 35.410  0.000000       35.41013 
1 1 1 -8  -12 21 o 188.918 14.036  43.506    6.3560  44.146    8.2227  42.556    10.019  189.691 18.177  185.332 22.876  4.358276       29.21869 
1 1 1 -8  -12 22 o 348.781 19.551  148.742   16.397  144.075   27.506  151.315   20.423  338.887 34.081  350.594 24.278  -11.70697      41.84473 
1 1 1 -8  -12 23 o 172.921 26.209  37.630    10.599  37.630    10.599  0.0000    0.0000  172.921 26.209  ?       ?       0.000000       26.20896 
1 1 1 -8  -12 24 o 180.263 16.790  39.963    7.2231  42.380    8.1713  31.327    15.448  185.320 18.511  153.682 40.913  31.63869       44.90624 
1 1 1 -8  -12 25 o 224.320 21.541  62.492    11.522  63.269    14.574  61.196    18.818  223.779 27.558  216.149 37.414  7.630081       46.46784 
1 1 1 -8  -12 26 o 84.244  34.745  3.7240    11.436  0.0000    0.0000  3.7240    11.436  ?       ?       84.244  34.745  0.000000       34.74496 
1 1 1 -8  -12 27 o 326.412 20.540  132.457   16.104  125.583   25.244  137.174   20.913  309.948 34.310  329.049 26.550  -19.10065      43.38295 
1 1 1 -8  -12 28 o 218.392 18.254  59.338    9.5363  57.196    11.008  65.782    19.090  213.089 21.701  220.530 37.176  -7.440796      43.04596 
1 1 1 -8  -12 29 o 122.595 26.140  19.813    7.5004  11.317    9.2295  36.334    12.870  95.304  32.963  163.497 33.726  -68.19331      47.15946 
1 1 1 -8  -12 30 f 102.594 31.730  14.158    8.6562  14.158    8.6562  0.0000    0.0000  102.594 31.730  ?       ?       0.000000       31.72988 
1 1 1 -8  -12 31 o 202.857 16.286  51.489    7.9090  48.972    10.064  55.552    12.790  195.175 21.726  205.148 26.437  -9.973755      34.21931 
1 1 1 -8  -12 32 o 319.480 25.393  134.484   19.425  130.178   28.426  138.256   26.606  295.894 40.884  311.315 36.066  -15.42142      54.51845 
1 1 1 -8  -12 33 o 156.161 39.473  37.496    14.887  57.978    86.215  36.867    15.114  146.212 71.700  154.145 40.201  -7.933014      82.20143 
1 1 1 -8  -12 34 o 123.054 25.229  20.810    7.2432  25.558    9.7973  15.086    10.757  132.830 31.102  101.641 35.560  31.18859       47.24238 
1 1 1 -8  -11 1  o 918.380 45.860  1047.62   101.359 1010.97   143.139 1084.48   143.548 887.930 67.273  921.617 64.931  -33.68732      93.49729 
1 1 1 -8  -11 2  o 95.838  22.812  11.611    5.2017  11.611    5.2017  0.0000    0.0000  95.838  22.812  ?       ?       0.000000       22.81211 
1 1 1 -8  -11 3  o 245.431 24.035  73.981    14.059  73.762    15.238  75.233    36.445  244.670 26.205  238.858 62.493  5.812271       67.76455 
1 1 1 -8  -11 4  o 257.209 17.843  80.604    11.011  63.193    15.598  97.901    15.547  225.594 29.333  282.808 22.968  -57.21451      37.25529 
1 1 1 -8  -11 5  o 720.809 27.462  634.937   47.703  612.959   74.566  650.164   62.065  701.402 44.260  726.460 35.495  -25.05743      56.73509 
1 1 1 -8  -11 6  o 930.324 55.202  1094.11   123.429 0.0000    0.0000  1094.11   123.429 ?       ?       930.324 55.202  0.000000       55.20248 
1 1 1 -8  -11 7  o 403.584 24.504  199.000   23.763  213.218   33.571  184.722   33.641  415.633 33.746  385.923 36.542  29.71033       49.74060 
1 1 1 -8  -11 8  o 319.339 18.970  124.136   14.559  116.035   20.423  132.506   20.761  307.195 27.840  328.725 26.381  -21.53009      38.35373 
1 1 1 -8  -11 9  o 879.137 43.283  957.998   91.583  957.998   91.583  0.0000    0.0000  879.137 43.283  ?       ?       0.000000       43.28277 
1 1 1 -8  -11 10 o 1020.19 49.518  1297.60   121.597 1289.00   172.119 1306.17   171.809 999.561 71.803  1006.81 71.141  -7.250671      101.0781 
1 1 1 -8  -11 11 o 717.517 34.056  631.381   58.826  433.136   82.157  839.940   84.267  584.436 59.036  824.338 42.485  -239.9020      72.73421 
1 1 1 -8  -11 12 f 523.104 30.239  334.849   38.026  0.0000    0.0000  334.849   38.026  ?       ?       523.104 30.239  0.000000       30.23920 
1 1 1 -8  -11 13 o 952.278 40.270  1116.55   92.372  1133.55   152.421 1106.68   116.126 943.158 67.383  942.375 51.235  0.7829590      84.64911 
1 1 1 -8  -11 14 o 397.219 16.875  191.431   16.146  186.876   22.944  195.900   22.725  391.371 24.405  400.882 23.584  -9.511261      33.93831 
1 1 1 -8  -11 15 o 165.816 18.063  33.712    7.1141  33.682    9.2827  33.756    11.075  164.764 24.044  164.016 29.030  0.7485962      37.69465 
1 1 1 -8  -11 16 o 728.519 51.806  666.545   90.523  666.545   90.523  0.0000    0.0000  728.519 51.806  ?       ?       0.000000       51.80635 
1 1 1 -8  -11 17 o 438.146 24.367  234.450   25.673  274.959   37.193  197.580   35.483  472.469 32.810  398.904 37.276  73.56509       49.65869 
1 1 1 -8  -11 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -11 19 o 520.132 29.925  332.660   37.419  0.0000    0.0000  332.660   37.419  ?       ?       520.132 29.925  0.000000       29.92523 
1 1 1 -8  -11 20 o 471.411 23.636  271.754   26.815  270.207   43.606  272.694   34.004  464.890 39.217  470.360 30.102  -5.469910      49.43832 
1 1 1 -8  -11 21 o 405.568 18.871  200.475   18.427  175.209   26.119  225.512   26.000  376.598 28.949  428.628 25.237  -52.02997      38.40546 
1 1 1 -8  -11 22 o 195.383 19.050  46.916    8.8717  45.070    11.974  49.163    13.209  189.786 26.886  197.974 28.453  -8.187866      39.14640 
1 1 1 -8  -11 23 o 185.390 24.563  42.907    10.724  41.961    11.032  59.105    45.647  183.025 25.673  209.285 73.250  -26.25958      77.61884 
1 1 1 -8  -11 24 o 252.062 20.670  78.342    12.468  67.752    17.086  90.403    18.235  231.044 31.447  268.459 28.573  -37.41455      42.48955 
1 1 1 -8  -11 25 o 177.849 19.933  39.272    8.4117  35.807    12.055  42.559    11.743  166.497 31.134  183.106 27.406  -16.60826      41.47822 
1 1 1 -8  -11 26 o 260.155 25.210  84.981    15.636  0.0000    0.0000  84.981    15.636  ?       ?       260.155 25.210  0.000000       25.21013 
1 1 1 -8  -11 27 o 247.838 22.635  76.997    13.394  74.499    18.093  80.027    19.922  239.399 32.115  247.042 34.330  -7.643311      47.00917 
1 1 1 -8  -11 28 o 189.208 18.433  44.639    8.3136  44.297    9.4762  45.781    17.323  187.486 21.314  181.571 40.545  5.914825       45.80534 
1 1 1 -8  -11 29 o 103.649 31.497  14.255    8.5771  14.255    8.5771  0.0000    0.0000  103.649 31.497  ?       ?       0.000000       31.49696 
1 1 1 -8  -11 30 o 283.293 18.300  100.366   12.449  98.314    15.040  104.829   22.184  277.856 22.617  278.561 33.669  -0.7049561     40.55984 
1 1 1 -8  -11 31 o 334.411 26.143  146.136   20.939  158.434   29.429  133.525   29.800  336.165 36.865  302.577 41.919  33.58826       55.82302 
1 1 1 -8  -11 32 o 112.831 33.777  18.216    9.9170  0.0000    0.0000  18.216    9.9170  ?       ?       112.831 33.777  0.000000       33.77677 
1 1 1 -8  -11 33 o 173.923 19.334  38.936    7.9810  42.512    9.6271  31.075    14.271  179.804 22.681  141.472 40.008  38.33217       45.98985 
1 1 1 -8  -11 34 o 190.133 23.684  48.297    10.636  56.640    14.376  38.208    15.810  199.899 30.775  153.581 41.613  46.31778       51.75677 
1 1 1 -8  -10 1  o 564.360 34.614  393.151   46.935  392.578   59.521  394.094   76.321  560.009 44.388  554.326 57.881  5.682739       72.94180 
1 1 1 -8  -10 2  o 299.891 29.074  111.084   20.786  111.084   20.786  0.0000    0.0000  299.891 29.074  ?       ?       0.000000       29.07408 
1 1 1 -8  -10 3  o 656.256 33.947  531.671   53.601  542.384   75.999  521.067   75.609  655.477 48.366  641.942 49.160  13.53467       68.96365 
1 1 1 -8  -10 4  o 266.205 14.668  86.129    9.3903  93.773    16.157  82.230    11.539  276.191 24.485  259.554 18.537  16.63705       30.71040 
1 1 1 -8  -10 5  o 824.058 50.480  860.040   99.948  0.0000    0.0000  860.040   99.948  ?       ?       824.058 50.480  0.000000       50.48042 
1 1 1 -8  -10 6  o 493.240 22.301  296.854   26.488  315.834   36.133  274.808   38.943  506.742 29.665  471.008 34.486  35.73325       45.48920 
1 1 1 -8  -10 7  o 622.935 23.621  473.570   35.459  473.526   46.432  473.632   54.926  620.445 31.097  618.142 36.974  2.302612       48.31261 
1 1 1 -8  -10 8  o 261.166 26.236  84.070    16.318  84.070    16.318  0.0000    0.0000  261.166 26.236  ?       ?       0.000000       26.23615 
1 1 1 -8  -10 9  o 311.153 21.066  118.192   15.732  101.065   22.202  135.462   22.294  285.211 32.843  331.842 28.091  -46.63065      43.21773 
1 1 1 -8  -10 10 o 759.037 31.125  706.188   56.916  602.672   79.212  816.673   81.835  694.029 47.563  811.439 41.916  -117.4094      63.39705 
1 1 1 -8  -10 11 o 884.867 37.159  963.878   79.204  923.801   120.931 993.984   104.814 853.746 59.035  892.365 48.838  -38.61890      76.61783 
1 1 1 -8  -10 12 o 324.775 22.253  128.684   17.343  0.0000    0.0000  128.684   17.343  ?       ?       324.775 22.253  0.000000       22.25309 
1 1 1 -8  -10 13 o 808.106 28.075  796.392   54.689  741.566   77.984  849.451   76.716  774.942 41.838  831.010 38.342  -56.06812      56.74960 
1 1 1 -8  -10 14 o 397.028 20.410  191.673   19.498  182.502   33.089  196.552   24.132  384.397 36.076  401.336 25.031  -16.93823      43.90979 
1 1 1 -8  -10 15 o 94.567  24.976  11.263    5.7861  11.263    5.7861  0.0000    0.0000  94.567  24.976  ?       ?       0.000000       24.97646 
1 1 1 -8  -10 16 o 476.948 19.374  276.344   22.262  350.263   32.429  210.464   30.615  535.962 25.132  413.969 30.854  121.9930       39.79479 
1 1 1 -8  -10 17 o 124.004 18.624  19.060    5.4033  16.699    7.0181  22.496    8.4671  114.843 25.928  133.467 27.201  -18.62408      37.57918 
1 1 1 -8  -10 18 o 342.746 31.190  145.053   25.526  0.0000    0.0000  145.053   25.526  ?       ?       342.746 31.190  0.000000       31.18958 
1 1 1 -8  -10 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -10 20 o 403.324 20.250  198.319   19.655  179.716   24.935  228.838   31.938  382.350 27.191  430.603 30.928  -48.25375      41.18111 
1 1 1 -8  -10 21 o 131.922 16.990  21.474    5.2857  16.589    6.9744  28.066    8.1018  114.234 25.889  149.977 23.117  -35.74244      34.70837 
1 1 1 -8  -10 22 o 300.940 21.345  111.022   15.407  111.022   15.407  0.0000    0.0000  300.940 21.345  ?       ?       0.000000       21.34464 
1 1 1 -8  -10 23 o 97.916  20.169  12.125    4.6091  16.737    5.3438  -1.2723   9.1078  115.533 19.875  68.144  29.644  47.38979       35.69011 
1 1 1 -8  -10 24 o 309.154 18.243  117.064   13.556  123.825   16.989  105.216   22.489  316.860 22.351  288.338 32.895  28.52200       39.76971 
1 1 1 -8  -10 25 o 60.530  26.248  -0.7508   7.0940  0.0000    0.0000  -0.7508   7.0940  ?       ?       60.530  26.248  0.000000       26.24831 
1 1 1 -8  -10 26 o 197.641 17.487  48.206    8.2582  48.154    9.7239  48.340    15.641  196.655 20.796  191.975 35.039  4.679718       40.74545 
1 1 1 -8  -10 27 o 247.977 21.422  76.748    12.699  67.121    17.534  87.370    18.417  226.759 32.996  260.899 29.771  -34.14005      44.44123 
1 1 1 -8  -10 28 o 107.381 26.748  15.160    6.9082  15.160    6.9082  0.0000    0.0000  107.381 26.748  ?       ?       0.000000       26.74785 
1 1 1 -8  -10 29 o 178.916 23.438  40.939    9.8809  34.917    12.511  50.923    16.109  160.588 33.361  193.341 35.830  -32.75285      48.95667 
1 1 1 -8  -10 30 o 64.188  26.005  2.7498    6.2671  -0.3922   7.1876  12.715    12.800  60.477  26.321  102.738 38.385  -42.26055      46.54295 
1 1 1 -8  -10 31 o 228.003 28.170  69.090    15.177  0.0000    0.0000  69.090    15.177  ?       ?       228.003 28.170  0.000000       28.17012 
1 1 1 -8  -10 32 o 190.380 21.324  46.844    9.6327  35.728    12.275  64.663    15.541  158.839 33.086  217.160 30.481  -58.32158      44.98602 
1 1 1 -8  -10 33 o 158.037 23.384  33.112    8.6530  29.137    11.751  37.820    12.790  140.785 34.779  161.759 33.839  -20.97392      48.52448 
1 1 1 -8  -10 34 o 83.141  31.696  8.4274    8.8280  8.4274    8.8280  0.0000    0.0000  83.141  31.696  ?       ?       0.000000       31.69585 
1 1 1 -8  -9  1  o 418.875 27.175  215.791   27.333  215.791   27.333  0.0000    0.0000  418.875 27.175  ?       ?       0.000000       27.17503 
1 1 1 -8  -9  2  o 783.886 30.104  756.843   56.865  717.135   69.117  840.031   100.041 758.630 37.857  810.777 51.373  -52.14703      63.81499 
1 1 1 -8  -9  3  o 139.255 14.140  23.748    4.6878  22.648    6.2868  25.124    7.0352  134.999 19.885  142.084 21.153  -7.085754      29.03205 
1 1 1 -8  -9  4  o 738.148 38.215  680.228   67.870  0.0000    0.0000  680.228   67.870  ?       ?       738.148 38.215  0.000000       38.21537 
1 1 1 -8  -9  5  o 289.809 16.693  102.329   11.630  96.120    16.741  108.121   16.169  279.203 25.103  296.781 22.740  -17.57834      33.87144 
1 1 1 -8  -9  6  o 200.121 10.812  48.604    5.2042  46.778    7.2241  50.574    7.5036  195.763 15.409  203.602 15.379  -7.838242      21.77079 
1 1 1 -8  -9  7  o 177.720 14.689  38.554    6.2463  38.554    6.2463  0.0000    0.0000  177.720 14.689  ?       ?       0.000000       14.68920 
1 1 1 -8  -9  8  o 324.788 18.184  128.551   14.202  121.765   15.749  158.083   32.855  315.609 20.785  354.710 39.009  -39.10077      44.20101 
1 1 1 -8  -9  9  o 542.305 28.002  360.927   36.538  330.855   47.687  403.680   56.860  515.343 38.609  568.063 41.752  -52.71991      56.86726 
1 1 1 -8  -9  10 o 301.945 19.840  111.231   14.383  66.048    20.068  158.950   20.623  228.469 37.697  360.433 23.834  -131.9642      44.59937 
1 1 1 -8  -9  11 o 617.695 35.224  470.438   52.311  0.0000    0.0000  470.438   52.311  ?       ?       617.695 35.224  0.000000       35.22422 
1 1 1 -8  -9  12 o 304.863 16.185  112.895   11.869  104.886   14.850  127.066   19.752  293.157 21.123  322.054 25.615  -28.89755      33.20119 
1 1 1 -8  -9  13 o 761.784 36.038  713.070   66.091  646.350   86.202  808.225   102.945 719.348 49.947  802.871 53.414  -83.52246      73.12827 
1 1 1 -8  -9  14 o 257.336 18.405  80.653    11.359  80.653    11.359  0.0000    0.0000  257.336 18.405  ?       ?       0.000000       18.40521 
1 1 1 -8  -9  15 o 549.714 20.603  367.042   27.295  409.488   36.865  315.540   40.608  579.548 26.418  507.017 33.360  72.53110       42.55360 
1 1 1 -8  -9  16 o 406.013 25.356  201.295   24.730  192.568   35.674  209.368   34.314  394.272 37.946  412.060 34.818  -17.78757      51.49966 
1 1 1 -8  -9  17 o 277.704 27.771  94.953    18.370  0.0000    0.0000  94.953    18.370  ?       ?       277.704 27.771  0.000000       27.77144 
1 1 1 -8  -9  18 o 487.742 24.705  290.480   28.996  304.673   71.386  287.675   31.732  485.352 62.362  484.784 27.222  0.5674438      68.04411 
1 1 1 -8  -9  19 o 64.559  20.610  4.9554    3.6239  5.3681    4.2841  3.9173    6.7944  68.031  22.461  71.175  27.630  -3.143539      35.60842 
1 1 1 -8  -9  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -9  21 o 801.795 54.069  824.097   104.051 824.097   104.051 0.0000    0.0000  801.795 54.069  ?       ?       0.000000       54.06903 
1 1 1 -8  -9  22 o 449.977 18.943  246.833   20.533  240.939   29.998  252.028   28.165  441.920 28.265  452.796 25.873  -10.87592      38.31857 
1 1 1 -8  -9  23 o 235.024 20.304  67.904    11.408  66.797    16.224  68.987    16.044  230.706 29.826  234.775 28.916  -4.068634      41.54131 
1 1 1 -8  -9  24 o 207.874 27.764  54.354    13.585  0.0000    0.0000  54.354    13.585  ?       ?       207.874 27.764  0.000000       27.76388 
1 1 1 -8  -9  25 f 85.278  22.830  9.2698    4.7933  11.436    6.9045  7.2546    6.6597  95.023  28.120  80.256  27.986  14.76719       39.67307 
1 1 1 -8  -9  26 f 221.436 15.386  60.136    8.1740  62.685    9.8409  54.463    14.679  225.398 18.240  206.003 30.430  19.39481       35.47772 
1 1 1 -8  -9  27 o 259.170 31.784  86.868    19.471  86.868    19.471  0.0000    0.0000  259.170 31.784  ?       ?       0.000000       31.78399 
1 1 1 -8  -9  28 o 327.160 18.472  132.647   14.531  129.987   19.012  136.383   22.534  320.578 24.757  325.733 28.956  -5.155243      38.09629 
1 1 1 -8  -9  29 o 323.923 25.780  134.130   19.994  128.600   29.178  139.025   27.453  305.161 40.612  321.654 35.967  -16.49274      54.24943 
1 1 1 -8  -9  30 o 232.962 24.915  70.006    13.796  0.0000    0.0000  70.006    13.796  ?       ?       232.962 24.915  0.000000       24.91514 
1 1 1 -8  -9  31 o 103.449 29.054  14.601    7.5533  21.060    9.3946  2.7918    12.703  123.108 31.487  82.747  35.496  40.36115       47.44900 
1 1 1 -8  -9  32 o 232.045 18.835  68.426    10.461  64.231    16.477  71.259    13.540  214.421 32.876  232.960 24.438  -18.53859      40.96386 
1 1 1 -8  -9  33 o 109.171 33.195  17.231    9.5250  17.231    9.5250  0.0000    0.0000  109.171 33.195  ?       ?       0.000000       33.19530 
1 1 1 -8  -9  34 o 112.679 28.413  18.018    7.7265  15.074    9.5606  23.560    13.119  101.711 33.553  122.203 39.234  -20.49258      51.62527 
1 1 1 -8  -8  1  o 182.926 11.006  40.654    4.8382  41.331    5.7921  39.090    8.8000  184.204 13.110  177.852 20.893  6.351761       24.66550 
1 1 1 -8  -8  2  o 350.556 19.173  150.101   16.165  139.395   23.795  159.277   22.028  335.012 29.728  359.545 25.543  -24.53220      39.19486 
1 1 1 -8  -8  3  o 155.752 21.019  30.117    7.7021  0.0000    0.0000  30.117    7.7021  ?       ?       155.752 21.019  0.000000       21.01904 
1 1 1 -8  -8  4  o 349.374 20.617  149.388   17.313  141.373   24.840  156.959   24.143  336.974 30.877  356.033 28.321  -19.05865      41.89794 
1 1 1 -8  -8  5  o 494.762 20.743  299.124   24.721  286.741   36.929  309.180   33.278  480.374 32.026  500.691 27.637  -20.31696      42.30200 
1 1 1 -8  -8  6  o 98.786  9.1879  11.906    2.1661  13.634    2.6698  8.5755    3.7057  105.603 10.615  82.300  19.030  23.30308       21.79086 
1 1 1 -8  -8  7  o 270.323 23.939  90.061    15.462  90.061    15.462  0.0000    0.0000  270.323 23.939  ?       ?       0.000000       23.93948 
1 1 1 -8  -8  8  o 294.841 14.886  105.717   10.562  106.967   17.386  104.985   13.296  294.711 24.662  293.159 18.887  1.551941       31.06312 
1 1 1 -8  -8  9  o 156.833 12.062  29.955    4.5318  24.398    7.3379  33.381    5.7621  139.730 22.517  165.295 14.589  -25.56581      26.83008 
1 1 1 -8  -8  10 o 569.891 33.387  401.460   45.734  0.0000    0.0000  401.460   45.734  ?       ?       569.891 33.387  0.000000       33.38685 
1 1 1 -8  -8  11 o 768.039 27.922  722.135   51.687  659.481   80.920  765.315   67.177  724.999 46.476  787.380 35.430  -62.38092      58.44072 
1 1 1 -8  -8  12 o 274.029 13.083  91.075    8.6304  90.451    12.173  91.706    12.238  272.426 18.620  274.323 18.588  -1.897003      26.31014 
1 1 1 -8  -8  13 f 500.854 27.818  306.740   33.505  306.740   33.505  0.0000    0.0000  500.854 27.818  ?       ?       0.000000       27.81844 
1 1 1 -8  -8  14 o 457.438 23.997  254.978   26.408  301.107   38.209  212.787   36.541  495.453 32.117  415.009 36.854  80.44452       48.88425 
1 1 1 -8  -8  15 o 336.884 15.544  137.661   12.608  155.318   16.040  109.113   20.396  357.520 18.648  297.924 28.712  59.59653       34.23670 
1 1 1 -8  -8  16 o 375.458 16.856  171.074   15.241  157.824   23.212  181.114   20.206  359.070 26.974  385.670 21.790  -26.59995      34.67537 
1 1 1 -8  -8  17 o 633.280 45.580  499.402   69.221  0.0000    0.0000  499.402   69.221  ?       ?       633.280 45.580  0.000000       45.58041 
1 1 1 -8  -8  18 o 749.127 30.798  687.779   55.581  611.056   78.154  766.294   79.061  699.255 46.561  785.892 41.820  -86.63733      62.58463 
1 1 1 -8  -8  19 o 482.389 19.235  282.991   22.356  273.547   32.839  291.149   30.522  472.044 28.955  487.823 26.010  -15.77887      38.92142 
1 1 1 -8  -8  20 f 245.936 82.994  80.098    58.437  80.098    58.437  0.0000    0.0000  245.936 82.994  ?       ?       0.000000       82.99448 
1 1 1 -8  -8  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -8  22 o 349.694 19.913  149.388   16.742  142.901   28.351  152.861   20.746  337.726 35.292  352.682 24.517  -14.95578      42.97282 
1 1 1 -8  -8  23 o 126.163 29.602  20.424    8.8602  0.0000    0.0000  20.424    8.8602  ?       ?       126.163 29.602  0.000000       29.60199 
1 1 1 -8  -8  24 o 209.204 18.675  53.841    9.3329  57.291    13.118  50.305    13.281  214.071 25.909  199.717 28.339  14.35350       38.39730 
1 1 1 -8  -8  25 o 365.086 20.508  164.054   18.003  162.973   31.220  164.593   22.036  356.437 36.809  363.899 25.239  -7.462036      44.63019 
1 1 1 -8  -8  26 o 79.904  27.020  7.5114    6.1939  7.5114    6.1939  0.0000    0.0000  79.904  27.020  ?       ?       0.000000       27.01999 
1 1 1 -8  -8  27 o 348.356 20.657  150.604   17.295  151.658   30.329  150.096   21.053  339.173 37.673  345.360 25.428  -6.186584      45.45187 
1 1 1 -8  -8  28 o 114.119 25.842  17.045    6.9539  23.652    9.5285  9.5158    10.171  133.415 30.279  92.793  34.303  40.62209       45.75502 
1 1 1 -8  -8  29 o 144.814 28.695  27.777    9.6773  0.0000    0.0000  27.777    9.6773  ?       ?       144.814 28.695  0.000000       28.69478 
1 1 1 -8  -8  30 o 153.721 22.569  30.443    8.1267  23.783    11.024  38.370    12.027  130.736 34.449  168.895 30.624  -38.15926      46.09351 
1 1 1 -8  -8  31 o 84.379  27.524  9.2314    6.4409  10.293    8.2918  7.6158    10.228  89.828  31.234  86.160  33.769  3.667336       45.99934 
1 1 1 -8  -8  32 o 180.894 29.550  44.805    12.460  44.805    12.460  0.0000    0.0000  180.894 29.550  ?       ?       0.000000       29.55041 
1 1 1 -8  -8  33 o 395.506 20.404  201.117   19.417  199.923   27.451  202.312   27.469  381.041 30.084  383.611 29.896  -2.570221      42.41249 
1 1 1 -8  -8  34 o 214.914 22.522  61.015    11.512  61.038    15.422  60.987    17.302  206.513 31.964  201.346 36.954  5.166809       48.86035 
1 1 1 -8  -7  1  o 238.420 13.311  69.139    7.6316  64.176    11.527  73.011    10.183  228.333 21.152  244.395 17.371  -16.06108      27.37080 
1 1 1 -8  -7  2  o 146.773 15.344  26.442    5.3570  0.0000    0.0000  26.442    5.3570  ?       ?       146.773 15.344  0.000000       15.34443 
1 1 1 -8  -7  3  o 476.237 18.284  276.552   20.983  279.594   34.118  274.702   26.610  474.900 29.910  473.140 23.368  1.759918       37.95603 
1 1 1 -8  -7  4  o 390.464 16.742  185.715   15.746  169.557   22.474  201.291   22.067  370.905 25.249  405.049 22.656  -34.14355      33.92345 
1 1 1 -8  -7  5  o 249.113 11.672  75.338    7.0000  77.852    10.222  73.117    9.6061  252.478 16.866  244.733 16.352  7.745010       23.49151 
1 1 1 -8  -7  6  o 356.212 26.513  156.733   22.637  156.733   22.637  0.0000    0.0000  356.212 26.513  ?       ?       0.000000       26.51307 
1 1 1 -8  -7  7  o 153.554 10.858  28.688    3.9992  24.825    7.0752  30.502    4.8479  141.050 21.452  158.123 12.809  -17.07339      24.98528 
1 1 1 -8  -7  8  o 171.622 12.112  35.858    4.9861  34.197    8.6454  36.686    6.1035  165.911 22.136  173.256 14.732  -7.344727      26.58959 
1 1 1 -8  -7  9  o 35.781  16.538  -2.7578   3.3550  0.0000    0.0000  -2.7578   3.3550  ?       ?       35.781  16.538  0.000000       16.53768 
1 1 1 -8  -7  10 o 171.370 15.210  35.896    6.2274  42.055    8.8171  29.765    8.7966  184.823 20.083  154.262 24.433  30.56073       31.62722 
1 1 1 -8  -7  11 o 291.223 15.609  103.119   10.934  92.774    13.989  119.365   17.531  275.315 21.210  312.059 23.441  -36.74356      31.61207 
1 1 1 -8  -7  12 o 500.291 21.391  304.841   25.777  291.162   33.195  325.620   40.912  487.274 28.340  513.953 33.149  -26.67847      43.61185 
1 1 1 -8  -7  13 o 770.927 38.765  733.781   71.918  733.781   71.918  0.0000    0.0000  770.927 38.765  ?       ?       0.000000       38.76515 
1 1 1 -8  -7  14 o 681.214 30.189  567.419   49.526  648.276   71.299  492.028   68.847  724.436 40.933  629.027 45.645  95.40875       61.31084 
1 1 1 -8  -7  15 o 692.549 28.729  585.374   47.930  485.580   70.312  671.996   65.508  624.825 46.955  739.568 36.805  -114.7432      59.66020 
1 1 1 -8  -7  16 o 565.072 32.849  391.501   44.620  0.0000    0.0000  391.501   44.620  ?       ?       565.072 32.849  0.000000       32.84903 
1 1 1 -8  -7  17 o 976.597 37.430  1173.19   88.087  1110.23   124.573 1236.14   124.576 939.790 55.147  993.898 52.099  -54.10858      75.86539 
1 1 1 -8  -7  18 o 333.815 17.536  135.463   14.083  102.320   23.604  153.783   17.549  286.715 34.813  355.288 20.547  -68.57242      40.42395 
1 1 1 -8  -7  19 o 779.311 45.610  759.378   85.437  759.378   85.437  0.0000    0.0000  779.311 45.610  ?       ?       0.000000       45.60955 
1 1 1 -8  -7  20 o 566.333 21.409  390.767   29.219  354.313   42.991  422.062   39.833  535.662 33.409  586.645 28.207  -50.98383      43.72462 
1 1 1 -8  -7  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -7  22 o 175.875 26.610  38.733    10.946  0.0000    0.0000  38.733    10.946  ?       ?       175.875 26.610  0.000000       26.60959 
1 1 1 -8  -7  23 o 152.733 17.850  28.772    6.4581  28.658    8.9301  28.898    9.3506  150.835 25.426  151.215 26.583  -0.3799591     36.78516 
1 1 1 -8  -7  24 o 450.987 28.376  252.883   30.739  253.917   44.689  251.954   42.347  444.267 42.171  443.929 39.939  0.3383179      58.08158 
1 1 1 -8  -7  25 o 375.086 22.281  173.739   20.085  166.770   23.904  190.475   37.045  365.413 27.293  383.159 40.667  -17.74606      48.97666 
1 1 1 -8  -7  26 o 241.768 25.329  73.436    14.565  70.718    16.332  84.001    32.199  235.655 29.340  242.287 56.146  -6.632111      63.34957 
1 1 1 -8  -7  27 o 186.309 13.955  42.608    6.2313  40.665    7.7337  46.204    10.521  181.006 17.933  191.365 23.249  -10.35939      29.36180 
1 1 1 -8  -7  28 o 199.045 20.644  49.723    9.7762  46.857    13.317  53.074    14.398  189.202 30.165  201.388 30.573  -12.18555      42.94948 
1 1 1 -8  -7  29 o 322.702 29.701  135.642   22.880  12.068    106.016 141.679   23.432  171.330 82.998  329.812 29.748  -158.4820      88.16817 
1 1 1 -8  -7  30 f 144.754 22.070  26.994    7.4692  22.339    9.6288  34.026    11.835  127.724 31.441  157.948 32.133  -30.22433      44.95602 
1 1 1 -8  -7  31 o 273.730 18.890  94.568    12.407  91.046    14.724  103.192   23.039  265.671 23.189  271.383 36.056  -5.712921      42.86877 
1 1 1 -8  -7  32 o 262.331 29.208  93.281    18.185  89.179    20.067  112.115   43.003  251.941 33.848  225.856 70.859  26.08482       78.52812 
1 1 1 -8  -7  33 o 175.354 16.999  39.079    7.1063  40.855    8.3842  34.548    13.391  177.738 19.879  151.509 36.947  26.22888       41.95527 
1 1 1 -8  -7  34 o 59.149  28.044  -9.1975   10.738  0.0000    0.0000  -9.1975   10.738  ?       ?       59.149  28.044  0.000000       28.04360 
1 1 1 -8  -6  1  o 165.483 11.969  33.348    4.7494  0.0000    0.0000  33.348    4.7494  ?       ?       165.483 11.969  0.000000       11.96886 
1 1 1 -8  -6  2  o 125.685 8.9144  19.202    2.6874  18.869    5.1575  19.326    3.1486  123.290 17.846  125.929 10.450  -2.638458      20.68036 
1 1 1 -8  -6  3  o 372.283 15.418  168.587   13.827  167.709   22.841  169.095   17.372  368.789 25.817  372.017 19.409  -3.227905      32.29925 
1 1 1 -8  -6  4  o 311.135 15.232  117.821   11.407  129.275   17.839  109.898   14.836  324.313 22.931  299.423 20.650  24.89050       30.85857 
1 1 1 -8  -6  5  o 242.183 15.500  71.525    9.0152  71.525    9.0152  0.0000    0.0000  242.183 15.500  ?       ?       0.000000       15.50012 
1 1 1 -8  -6  6  o 59.441  14.891  4.4575    2.1321  3.5507    2.7967  5.7162    3.2948  55.201  18.144  67.648  19.254  -12.44741      26.45665 
1 1 1 -8  -6  7  o 462.498 24.110  262.789   26.828  188.839   38.544  332.281   37.365  384.742 42.187  517.817 30.017  -133.0755      51.77658 
1 1 1 -8  -6  8  f 439.203 20.763  235.898   21.953  0.0000    0.0000  235.898   21.953  ?       ?       439.203 20.763  0.000000       20.76269 
1 1 1 -8  -6  9  o 89.590  10.746  9.8541    2.2779  10.534    2.6494  7.9260    4.4608  92.466  12.163  79.460  22.331  13.00640       25.42898 
1 1 1 -8  -6  10 o 449.751 16.444  245.947   17.825  217.929   25.900  271.164   24.571  421.125 25.595  471.048 21.664  -49.92340      33.53265 
1 1 1 -8  -6  11 o 228.836 13.124  63.630    7.2202  56.714    9.0101  76.041    12.070  215.421 17.474  249.194 20.236  -33.77219      26.73692 
1 1 1 -8  -6  12 o 520.061 30.719  332.684   38.398  332.684   38.398  0.0000    0.0000  520.061 30.719  ?       ?       0.000000       30.71923 
1 1 1 -8  -6  13 o 596.355 21.554  432.670   30.982  535.301   50.356  370.157   39.300  660.531 31.670  549.559 29.732  110.9718       43.43895 
1 1 1 -8  -6  14 o 691.463 33.701  586.581   56.090  560.232   80.901  610.969   77.834  669.080 50.456  700.812 46.262  -31.73236      68.45387 
1 1 1 -8  -6  15 o 533.577 32.463  349.034   41.620  0.0000    0.0000  349.034   41.620  ?       ?       533.577 32.463  0.000000       32.46258 
1 1 1 -8  -6  16 o 609.690 27.258  453.394   40.020  417.828   65.400  474.685   50.601  579.258 47.173  622.160 33.815  -42.90234      58.04111 
1 1 1 -8  -6  17 o 451.664 17.647  247.577   19.206  201.070   28.279  287.395   26.167  404.992 29.117  485.927 22.365  -80.93430      36.71513 
1 1 1 -8  -6  18 o 370.622 38.489  170.922   33.938  170.922   33.938  0.0000    0.0000  370.622 38.489  ?       ?       0.000000       38.48925 
1 1 1 -8  -6  19 o 190.742 13.567  44.265    6.2068  35.669    10.261  49.225    7.7944  169.121 25.959  200.881 16.209  -31.75969      30.60425 
1 1 1 -8  -6  20 o 51.955  18.904  2.6718    3.0696  2.8159    3.5723  2.2651    6.0010  54.786  20.315  63.485  25.544  -8.698864      32.63766 
1 1 1 -8  -6  21 o 198.094 17.422  48.007    8.2474  0.0000    0.0000  48.007    8.2474  ?       ?       198.094 17.422  0.000000       17.42229 
1 1 1 -8  -6  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -6  23 o 278.325 14.076  94.241    9.4276  87.017    13.696  100.748   12.997  266.010 21.509  286.930 18.867  -20.92032      28.61146 
1 1 1 -8  -6  24 o 451.277 23.719  251.059   25.751  247.936   45.680  252.514   31.177  437.741 43.813  450.369 28.825  -12.62872      52.44470 
1 1 1 -8  -6  25 o 56.926  23.112  1.7050    4.9623  1.7050    4.9623  0.0000    0.0000  56.926  23.112  ?       ?       0.000000       23.11224 
1 1 1 -8  -6  26 o 351.903 17.291  152.008   14.645  148.844   20.255  155.474   21.199  345.370 24.451  352.727 25.057  -7.357086      35.01009 
1 1 1 -8  -6  27 o 303.882 20.378  114.716   14.864  104.892   22.745  122.039   19.636  283.589 33.892  310.535 26.443  -26.94632      42.98743 
1 1 1 -8  -6  28 o 222.186 19.543  61.633    10.376  0.0000    0.0000  61.633    10.376  ?       ?       222.186 19.543  0.000000       19.54294 
1 1 1 -8  -6  29 o 84.495  26.108  9.1714    5.8620  9.8584    7.4418  8.0481    9.5156  88.639  29.614  87.163  32.982  1.475487       44.32648 
1 1 1 -8  -6  30 o 146.510 18.759  27.197    6.4832  32.244    9.6066  22.976    8.7855  156.430 26.374  130.585 28.656  25.84477       38.94554 
1 1 1 -8  -6  31 o 296.048 35.357  122.356   24.772  122.356   24.772  0.0000    0.0000  296.048 35.357  ?       ?       0.000000       35.35693 
1 1 1 -8  -6  32 o 209.048 20.384  56.157    10.157  65.633    14.155  46.099    14.583  221.292 27.058  179.222 34.960  42.06972       44.20766 
1 1 1 -8  -6  33 o 230.984 19.980  68.870    11.032  87.186    16.812  55.017    14.621  252.541 28.047  196.951 31.835  55.58960       42.42755 
1 1 1 -8  -6  34 o 90.367  33.513  10.832    9.7223  -22.8220  116.331 11.069    9.7565  128.004 65.306  90.997  33.604  37.00679       73.44445 
1 1 1 -8  -5  1  o 763.856 39.112  732.170   71.888  620.576   150.834 764.969   81.772  639.731 101.009 777.130 43.761  -137.3994      110.0815 
1 1 1 -8  -5  2  o 219.191 11.267  58.326    5.9423  56.544    7.1280  62.386    10.759  215.503 13.772  225.391 19.980  -9.887985      24.26665 
1 1 1 -8  -5  3  o 344.991 16.963  145.016   14.085  144.947   23.780  145.054   17.482  341.863 29.088  344.155 21.143  -2.292542      35.96029 
1 1 1 -8  -5  4  o 781.989 41.038  770.508   77.205  770.508   77.205  0.0000    0.0000  781.989 41.038  ?       ?       0.000000       41.03808 
1 1 1 -8  -5  5  o 422.784 18.144  217.929   18.476  213.752   26.254  222.028   26.007  416.459 26.245  424.722 25.480  -8.262787      36.57924 
1 1 1 -8  -5  6  o 179.800 10.708  39.275    4.6269  28.159    8.1915  44.483    5.6071  149.987 23.384  191.218 12.210  -41.23145      26.37992 
1 1 1 -8  -5  7  o 275.926 24.015  93.961    15.839  0.0000    0.0000  93.961    15.839  ?       ?       275.926 24.015  0.000000       24.01522 
1 1 1 -8  -5  8  o 219.031 10.108  58.187    5.3307  57.765    7.8407  58.549    7.2691  217.613 15.016  219.268 13.802  -1.655106      20.39553 
1 1 1 -8  -5  9  o 406.831 19.391  202.106   18.991  196.676   31.370  205.247   23.860  397.033 33.026  408.665 24.293  -11.63300      40.99828 
1 1 1 -8  -5  10 o 182.548 11.386  40.501    4.9931  39.772    8.8904  40.837    6.0349  179.441 20.913  183.022 13.759  -3.580887      25.03340 
1 1 1 -8  -5  11 o 275.342 23.547  93.200    15.503  93.200    15.503  0.0000    0.0000  275.342 23.547  ?       ?       0.000000       23.54719 
1 1 1 -8  -5  12 o 445.345 20.382  241.606   21.856  291.099   31.748  197.018   30.134  487.295 27.093  399.440 31.503  87.85471       41.55034 
1 1 1 -8  -5  13 o 710.369 29.352  617.724   50.230  586.522   72.598  646.377   69.571  686.216 44.054  722.413 40.046  -36.19635      59.53508 
1 1 1 -8  -5  14 o 203.489 22.147  50.872    10.705  0.0000    0.0000  50.872    10.705  ?       ?       203.489 22.147  0.000000       22.14676 
1 1 1 -8  -5  15 o 137.557 11.664  23.040    3.8372  24.947    6.7394  22.125    4.6676  142.025 20.226  134.435 14.616  7.590546       24.95456 
1 1 1 -8  -5  16 o 280.790 14.266  95.637    9.6393  95.271    12.936  96.094    14.454  279.691 19.275  280.602 21.500  -0.9105530     28.87551 
1 1 1 -8  -5  17 o 306.968 17.944  114.584   13.240  107.188   15.614  133.512   24.979  296.304 21.984  329.038 31.842  -32.73416      38.69408 
1 1 1 -8  -5  18 o 144.395 14.113  25.477    4.8571  26.070    5.1360  20.453    14.943  146.000 14.774  130.062 41.884  15.93771       44.41368 
1 1 1 -8  -5  19 o 291.653 18.616  103.648   13.040  92.247    21.634  110.152   16.341  272.091 33.651  300.034 22.729  -27.94238      40.60791 
1 1 1 -8  -5  20 o 361.296 19.115  158.997   16.614  160.258   32.079  158.535   19.421  358.190 37.659  360.159 22.447  -1.969025      43.84151 
1 1 1 -8  -5  21 o 163.058 21.631  32.935    8.3053  0.0000    0.0000  32.935    8.3053  ?       ?       163.058 21.631  0.000000       21.63070 
1 1 1 -8  -5  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -5  23 o 296.451 16.504  107.199   11.766  95.404    21.833  112.026   13.967  275.083 33.570  302.521 19.223  -27.43854      38.68475 
1 1 1 -8  -5  24 o 408.351 28.581  207.784   27.999  207.784   27.999  0.0000    0.0000  408.351 28.581  ?       ?       0.000000       28.58074 
1 1 1 -8  -5  25 f 104.048 14.404  13.423    3.5214  12.078    4.6943  15.154    5.3253  97.411  20.605  109.320 20.940  -11.90890      29.37764 
1 1 1 -8  -5  26 o 364.948 23.704  165.930   20.772  169.204   32.762  163.729   26.861  359.826 38.301  358.397 31.359  1.429108       49.50158 
1 1 1 -8  -5  27 o 383.852 26.424  186.273   24.338  0.0000    0.0000  186.273   24.338  ?       ?       383.852 26.424  0.000000       26.42365 
1 1 1 -8  -5  28 o 287.932 15.114  101.997   10.470  92.164    20.676  105.388   12.141  264.463 33.106  291.844 17.310  -27.38120      37.35839 
1 1 1 -8  -5  29 o 315.520 22.412  125.887   16.961  105.471   25.228  142.726   22.912  276.604 38.848  331.175 28.947  -54.57065      48.44661 
1 1 1 -8  -5  30 o 164.728 18.793  34.323    7.3402  34.323    7.3402  0.0000    0.0000  164.728 18.793  ?       ?       0.000000       18.79288 
1 1 1 -8  -5  31 o 78.020  23.999  7.9516    4.9599  8.7821    6.6242  6.8919    7.4828  82.775  27.943  78.356  29.334  4.419785       40.51282 
1 1 1 -8  -5  32 o 371.097 18.610  174.580   16.620  156.723   23.388  192.796   23.622  340.595 28.710  381.822 25.777  -41.22665      38.58395 
1 1 1 -8  -5  33 o 79.956  31.425  6.9485    8.8780  0.0000    0.0000  6.9485    8.8780  ?       ?       79.956  31.425  0.000000       31.42528 
1 1 1 -8  -4  1  o 86.847  7.6230  9.1861    1.5821  7.1450    3.1269  9.8884    1.8342  75.191  17.547  90.034  8.5407  -14.84291      19.51496 
1 1 1 -8  -4  2  o 133.037 7.5631  21.460    2.4191  20.603    3.5372  22.213    3.3158  129.967 11.388  135.114 10.241  -5.147354      15.31591 
1 1 1 -8  -4  3  o 146.200 11.694  26.044    4.0932  26.044    4.0932  0.0000    0.0000  146.200 11.694  ?       ?       0.000000       11.69398 
1 1 1 -8  -4  4  o 455.207 18.131  252.408   19.886  248.921   24.110  259.827   35.171  451.030 22.210  457.544 32.042  -6.513977      38.98716 
1 1 1 -8  -4  5  o 371.612 17.793  168.355   15.917  125.153   23.001  208.049   22.048  317.092 30.419  412.104 22.243  -95.01120      37.68361 
1 1 1 -8  -4  6  o 267.073 18.902  87.289    12.109  0.0000    0.0000  87.289    12.109  ?       ?       267.073 18.902  0.000000       18.90160 
1 1 1 -8  -4  7  o 282.872 19.897  98.035    13.502  78.414    21.679  110.469   17.257  248.018 37.364  299.375 24.080  -51.35658      44.45096 
1 1 1 -8  -4  8  o 470.816 15.381  269.519   17.459  265.743   25.372  272.915   24.062  465.554 22.642  472.269 21.158  -6.715179      30.98911 
1 1 1 -8  -4  9  o 312.350 14.491  118.642   10.898  116.008   17.302  120.373   14.030  307.016 23.522  313.886 18.598  -6.870422      29.98626 
1 1 1 -8  -4  10 o 128.492 20.345  20.601    6.1014  20.601    6.1014  0.0000    0.0000  128.492 20.345  ?       ?       0.000000       20.34543 
1 1 1 -8  -4  11 o 117.967 8.5864  16.913    2.4287  29.127    4.0065  9.8172    3.0537  154.777 10.790  88.814  14.760  65.96265       18.28272 
1 1 1 -8  -4  12 o 563.772 19.725  386.708   26.806  385.981   38.712  387.377   37.155  560.796 28.689  562.199 27.458  -1.402954      39.71089 
1 1 1 -8  -4  13 o 125.479 18.241  19.490    5.3641  0.0000    0.0000  19.490    5.3641  ?       ?       125.479 18.241  0.000000       18.24083 
1 1 1 -8  -4  14 o 351.034 19.112  149.855   16.136  148.815   19.018  152.528   30.489  349.284 22.676  350.784 36.537  -1.499725      43.00173 
1 1 1 -8  -4  15 o 698.105 24.307  592.912   40.904  572.182   58.824  612.319   56.917  682.661 35.817  707.014 33.440  -24.35266      49.00125 
1 1 1 -8  -4  16 o 711.772 26.455  617.223   45.381  581.490   60.671  662.608   68.375  687.912 36.664  733.714 38.738  -45.80170      53.33723 
1 1 1 -8  -4  17 o 457.742 30.048  256.823   33.022  256.823   33.022  0.0000    0.0000  457.742 30.048  ?       ?       0.000000       30.04783 
1 1 1 -8  -4  18 o 529.896 19.132  341.130   24.436  325.608   36.079  354.283   33.213  515.508 29.108  538.678 25.612  -23.17017      38.77185 
1 1 1 -8  -4  19 o 674.635 26.920  556.503   43.757  547.829   70.100  562.040   56.008  662.302 44.092  675.249 34.470  -12.94769      55.96698 
1 1 1 -8  -4  20 o 461.841 36.090  264.791   39.921  0.0000    0.0000  264.791   39.921  ?       ?       461.841 36.090  0.000000       36.09032 
1 1 1 -8  -4  21 o 423.427 25.387  219.931   25.832  212.472   38.969  225.779   34.503  411.454 39.723  426.457 33.788  -15.00296      52.14906 
1 1 1 -8  -4  22 f 497.841 18.513  301.955   22.212  284.138   33.413  316.063   29.733  479.707 28.986  507.677 24.330  -27.97028      37.84340 
1 1 1 -8  -4  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -4  24 o 214.748 17.238  56.599    8.8620  53.153    13.349  59.314    11.850  205.423 27.615  218.565 22.792  -13.14230      35.80592 
1 1 1 -8  -4  25 o 336.518 15.838  138.451   12.831  138.002   18.672  138.852   17.662  333.522 23.336  335.069 21.954  -1.547485      32.04012 
1 1 1 -8  -4  26 o 485.953 32.106  301.489   37.456  0.0000    0.0000  301.489   37.456  ?       ?       485.953 32.106  0.000000       32.10636 
1 1 1 -8  -4  27 o 54.267  20.540  2.6899    3.6910  -1.4056   4.9925  7.6271    5.4814  48.635  21.525  78.630  25.372  -29.99591      33.27199 
1 1 1 -8  -4  28 o 123.765 14.452  19.020    4.2371  18.410    5.3536  20.044    6.9322  120.531 19.029  124.346 23.961  -3.815437      30.59731 
1 1 1 -8  -4  29 o 191.748 28.253  48.300    12.687  48.300    12.687  0.0000    0.0000  191.748 28.253  ?       ?       0.000000       28.25265 
1 1 1 -8  -4  30 o 234.777 19.275  69.564    10.829  69.220    16.217  69.840    14.548  227.236 30.316  230.857 26.588  -3.621155      40.32349 
1 1 1 -8  -4  31 o 240.479 15.419  72.158    8.9044  71.048    11.922  73.558    13.391  235.252 21.219  237.722 23.647  -2.469696      31.77095 
1 1 1 -8  -4  32 o 79.837  28.305  7.9900    6.8320  0.0000    0.0000  7.9900    6.8320  ?       ?       79.837  28.305  0.000000       28.30479 
1 1 1 -8  -4  33 o 66.118  22.257  5.5023    4.2027  2.6172    5.3823  10.009    6.7271  59.344  24.079  85.804  28.138  -26.45972      37.03407 
1 1 1 -8  -3  1  o 310.385 12.042  116.806   9.0062  120.299   14.368  114.545   11.559  313.978 19.044  306.895 15.652  7.082550       24.65110 
1 1 1 -8  -3  2  o 257.302 14.269  80.489    8.8293  80.489    8.8293  0.0000    0.0000  257.302 14.269  ?       ?       0.000000       14.26947 
1 1 1 -8  -3  3  o 588.169 19.227  421.224   27.265  459.790   38.737  383.363   38.381  612.279 26.267  558.160 28.578  54.11877       38.81557 
1 1 1 -8  -3  4  o 616.089 22.596  463.824   33.552  403.227   47.480  524.272   47.421  569.646 34.689  651.985 30.209  -82.33844      45.99859 
1 1 1 -8  -3  5  o 119.606 7.8780  17.368    2.2622  19.360    3.4237  15.824    3.0137  125.946 11.383  113.797 11.111  12.14883       15.90663 
1 1 1 -8  -3  6  o 263.949 13.899  84.727    8.8255  0.0000    0.0000  84.727    8.8255  ?       ?       263.949 13.899  0.000000       13.89861 
1 1 1 -8  -3  7  o 884.350 34.487  973.764   73.489  940.308   104.186 1006.89   103.676 854.003 50.761  886.088 48.651  -32.08453      70.31066 
1 1 1 -8  -3  8  o 534.635 18.165  348.415   23.412  346.491   33.403  350.273   32.823  530.404 26.166  533.540 25.556  -3.136597      36.57573 
1 1 1 -8  -3  9  o 63.883  19.386  4.9990    3.2508  4.9990    3.2508  0.0000    0.0000  63.883  19.386  ?       ?       0.000000       19.38607 
1 1 1 -8  -3  10 o 649.531 18.506  513.754   28.990  581.284   38.580  426.169   43.936  689.230 23.219  586.801 31.125  102.4292       38.83123 
1 1 1 -8  -3  11 o 76.339  11.638  7.2145    2.0771  8.9156    2.9285  5.4922    2.9466  84.520  14.896  66.161  17.981  18.35870       23.34977 
1 1 1 -8  -3  12 o 416.749 31.076  214.202   31.041  0.0000    0.0000  214.202   31.041  ?       ?       416.749 31.076  0.000000       31.07578 
1 1 1 -8  -3  13 o 362.687 19.966  160.153   17.415  162.221   25.915  158.450   23.516  363.146 29.821  359.418 27.306  3.727661       40.43413 
1 1 1 -8  -3  14 o 169.077 9.1895  34.645    3.7370  38.983    5.8274  31.615    4.8702  178.994 13.587  161.190 12.615  17.80339       18.54037 
1 1 1 -8  -3  15 o 252.707 11.148  77.344    6.7847  78.243    10.528  76.705    8.8732  253.588 17.299  251.351 14.686  2.237167       22.69253 
1 1 1 -8  -3  16 o 478.206 24.862  278.717   28.605  278.717   28.605  0.0000    0.0000  478.206 24.862  ?       ?       0.000000       24.86240 
1 1 1 -8  -3  17 o 595.683 23.391  431.939   33.573  404.793   45.160  465.480   50.199  574.328 32.705  615.635 33.905  -41.30731      47.10807 
1 1 1 -8  -3  18 o 725.556 34.419  647.614   60.119  632.979   98.270  656.367   76.000  705.163 58.242  726.403 43.536  -21.24005      72.71582 
1 1 1 -8  -3  19 o 226.936 19.490  62.994    10.575  0.0000    0.0000  62.994    10.575  ?       ?       226.936 19.490  0.000000       19.49018 
1 1 1 -8  -3  20 o 373.399 18.654  169.756   16.763  138.834   27.919  187.188   20.962  333.773 35.175  391.456 22.272  -57.68216      41.63362 
1 1 1 -8  -3  21 o 247.304 14.024  74.356    8.3388  75.599    15.329  73.833    9.9378  247.247 26.072  246.045 16.831  1.201843       31.03333 
1 1 1 -8  -3  22 o 460.608 26.834  261.365   29.711  261.365   29.711  0.0000    0.0000  460.608 26.834  ?       ?       0.000000       26.83430 
1 1 1 -8  -3  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -3  24 o 383.009 21.157  180.512   19.488  169.229   33.957  186.052   23.796  362.439 39.443  387.171 25.602  -24.73135      47.02378 
1 1 1 -8  -3  25 o 414.334 25.200  213.805   25.088  0.0000    0.0000  213.805   25.088  ?       ?       414.334 25.200  0.000000       25.19963 
1 1 1 -8  -3  26 o 424.237 20.755  222.894   21.193  218.915   27.371  228.851   33.488  416.568 27.367  421.775 33.154  -5.206879      42.99014 
1 1 1 -8  -3  27 o 184.949 12.474  41.900    5.5373  44.031    7.4374  39.249    8.2945  188.612 16.499  177.038 19.742  11.57370       25.72869 
1 1 1 -8  -3  28 o 235.975 29.578  72.650    16.482  72.650    16.482  0.0000    0.0000  235.975 29.578  ?       ?       0.000000       29.57844 
1 1 1 -8  -3  29 o 57.825  18.926  4.0421    3.0441  3.5271    4.3611  4.5314    4.2511  59.712  22.386  63.254  22.337  -3.542606      31.62357 
1 1 1 -8  -3  30 o 250.638 14.485  77.835    8.7277  79.778    12.769  76.131    11.957  250.057 21.356  244.804 20.416  5.252838       29.54479 
1 1 1 -8  -3  31 o 169.210 23.850  37.640    9.4732  0.0000    0.0000  37.640    9.4732  ?       ?       169.210 23.850  0.000000       23.85023 
1 1 1 -8  -3  32 o 207.698 13.570  53.709    6.7671  54.310    9.5687  53.107    9.5715  205.597 19.511  203.130 19.767  2.466736       27.77472 
1 1 1 -8  -3  33 o 65.153  22.862  5.1571    4.4484  1.5495    6.5049  8.3265    6.0970  60.647  25.687  79.466  26.808  -18.81905      37.12813 
1 1 1 -8  -2  1  o 302.846 15.297  111.484   11.148  111.484   11.148  0.0000    0.0000  302.846 15.297  ?       ?       0.000000       15.29732 
1 1 1 -8  -2  2  o 444.337 26.238  242.291   28.021  257.498   34.291  211.731   48.612  456.564 31.300  406.238 50.664  50.32608       59.55278 
1 1 1 -8  -2  3  o 126.518 6.8879  19.397    2.0959  20.219    3.1046  18.709    2.8411  128.902 10.056  124.017 9.5628  4.884773       13.87688 
1 1 1 -8  -2  4  o 251.374 11.651  76.655    7.0512  48.136    11.002  96.533    9.1856  197.202 23.576  281.931 13.535  -84.72879      27.18533 
1 1 1 -8  -2  5  o 806.819 60.018  852.489   116.069 0.0000    0.0000  852.489   116.069 ?       ?       806.819 60.018  0.000000       60.01827 
1 1 1 -8  -2  6  o 433.215 19.446  229.071   20.287  210.834   33.184  239.954   25.635  411.019 33.738  442.115 24.108  -31.09613      41.46655 
1 1 1 -8  -2  7  o 305.849 12.197  113.518   8.9879  119.122   14.197  109.769   11.611  312.181 18.926  300.158 16.082  12.02213       24.83559 
1 1 1 -8  -2  8  o 376.043 19.262  172.786   17.429  172.786   17.429  0.0000    0.0000  376.043 19.262  ?       ?       0.000000       19.26248 
1 1 1 -8  -2  9  f 221.907 11.354  59.787    6.0625  90.905    9.7659  40.276    7.7330  273.275 14.858  181.076 17.924  92.19899       23.28169 
1 1 1 -8  -2  10 o 157.094 8.1491  29.915    3.0801  29.842    4.6166  29.973    4.1349  156.482 12.320  156.980 10.980  -0.4976654     16.50213 
1 1 1 -8  -2  11 o 887.919 51.601  1004.78   110.137 0.0000    0.0000  1004.78   110.137 ?       ?       887.919 51.601  0.000000       51.60051 
1 1 1 -8  -2  12 o 579.140 23.787  409.263   33.187  399.281   59.252  413.827   40.061  564.855 43.791  580.968 28.650  -16.11340      52.33085 
1 1 1 -8  -2  13 f 197.160 9.2355  47.080    4.3838  48.947    6.6300  45.629    5.8434  200.642 13.771  193.813 12.556  6.828857       18.63553 
1 1 1 -8  -2  14 o 373.158 13.752  168.686   12.368  164.133   18.352  172.475   16.741  367.238 20.784  376.801 18.459  -9.562683      27.79747 
1 1 1 -8  -2  15 f 600.866 34.179  442.771   49.377  442.771   49.377  0.0000    0.0000  600.866 34.179  ?       ?       0.000000       34.17924 
1 1 1 -8  -2  16 o 336.550 15.971  137.432   12.939  151.423   21.076  128.969   16.392  352.054 24.959  325.376 20.979  26.67804       32.60506 
1 1 1 -8  -2  17 o 188.631 11.456  43.182    5.1925  41.099    9.2879  44.129    6.2625  182.744 21.461  190.479 13.710  -7.734909      25.46616 
1 1 1 -8  -2  18 o 651.992 48.132  533.144   75.228  0.0000    0.0000  533.144   75.228  ?       ?       651.992 48.132  0.000000       48.13179 
1 1 1 -8  -2  19 o 252.947 16.488  77.900    10.014  83.991    15.420  73.459    13.168  261.350 24.733  244.667 22.546  16.68294       33.46767 
1 1 1 -8  -2  20 o 540.070 28.209  358.122   36.653  345.565   49.337  373.588   54.757  526.430 39.099  546.220 41.842  -19.78992      57.26650 
1 1 1 -8  -2  21 o 402.627 34.837  202.049   33.530  202.049   33.530  0.0000    0.0000  402.627 34.837  ?       ?       0.000000       34.83724 
1 1 1 -8  -2  22 o 179.796 15.736  39.562    6.7617  36.168    7.4162  56.282    16.461  171.439 18.196  210.576 33.500  -39.13716      38.12292 
1 1 1 -8  -2  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -2  24 o 630.379 45.549  520.124   68.853  0.0000    0.0000  520.124   68.853  ?       ?       630.379 45.549  0.000000       45.54942 
1 1 1 -8  -2  25 o 302.692 16.597  112.358   12.083  117.102   21.506  110.170   14.606  303.949 29.685  298.538 20.387  5.411102       36.01152 
1 1 1 -8  -2  26 o 343.474 24.969  148.276   20.564  137.656   26.612  164.014   32.396  325.203 34.417  351.929 38.771  -26.72586      51.84351 
1 1 1 -8  -2  27 o 248.634 16.355  76.308    9.7629  74.839    11.732  79.615    17.607  244.884 20.018  247.753 30.050  -2.869461      36.10685 
1 1 1 -8  -2  28 o 236.980 15.053  69.307    8.5677  63.844    10.661  79.268    14.396  225.621 19.773  249.349 24.219  -23.72820      31.26502 
1 1 1 -8  -2  29 o 331.037 20.903  138.392   16.621  130.591   26.450  143.481   21.366  308.486 36.204  332.416 26.851  -23.93085      45.07434 
1 1 1 -8  -2  30 o 106.367 25.558  15.225    6.4812  0.0000    0.0000  15.225    6.4812  ?       ?       106.367 25.558  0.000000       25.55810 
1 1 1 -8  -2  31 o 234.888 12.714  68.216    7.1831  64.335    11.612  70.622    9.1423  223.030 21.845  237.360 16.048  -14.32990      27.10627 
1 1 1 -8  -2  32 o 168.218 25.127  38.033    9.8922  56.442    89.987  37.808    9.9525  144.246 71.221  167.530 25.403  -23.28442      75.61613 
1 1 1 -8  -1  1  f 357.051 20.676  155.608   17.747  155.608   17.747  0.0000    0.0000  357.051 20.676  ?       ?       0.000000       20.67603 
1 1 1 -8  -1  2  o 469.487 20.999  268.798   23.741  258.977   30.308  284.395   38.195  459.156 27.466  479.364 33.209  -20.20807      43.09562 
1 1 1 -8  -1  3  f 180.847 9.5123  39.658    4.1385  34.046    5.3142  48.307    6.5973  167.134 13.279  199.203 13.803  -32.06924      19.15384 
1 1 1 -8  -1  4  o 492.274 53.266  312.529   62.297  0.0000    0.0000  312.529   62.297  ?       ?       492.274 53.266  0.000000       53.26555 
1 1 1 -8  -1  5  o 159.755 8.6646  30.950    3.3293  29.772    4.9589  31.917    4.4924  156.183 13.277  161.954 11.566  -5.771729      17.60818 
1 1 1 -8  -1  6  o 166.650 7.9502  33.652    3.1894  33.112    4.7232  34.104    4.3242  164.911 11.944  167.508 10.749  -2.596909      16.06903 
1 1 1 -8  -1  7  o 269.265 17.307  88.534    11.191  88.534    11.191  0.0000    0.0000  269.265 17.307  ?       ?       0.000000       17.30663 
1 1 1 -8  -1  8  o 1169.19 39.538  1718.03   111.443 1697.79   128.331 1780.10   224.750 1154.06 46.153  1115.91 84.041  38.15015       95.88031 
1 1 1 -8  -1  9  o 505.394 19.789  311.732   24.098  378.222   34.539  248.663   33.639  554.676 25.864  447.527 31.332  107.1494       40.62830 
1 1 1 -8  -1  10 o 387.215 15.526  182.231   14.485  182.363   25.043  182.164   17.756  384.687 27.140  386.473 19.089  -1.786102      33.18060 
1 1 1 -8  -1  11 o 666.474 47.293  560.853   75.602  0.0000    0.0000  560.853   75.602  ?       ?       666.474 47.293  0.000000       47.29312 
1 1 1 -8  -1  12 f 295.184 13.986  105.728   9.9384  103.517   14.281  107.805   13.839  291.212 20.443  297.374 19.382  -6.162048      28.17043 
1 1 1 -8  -1  13 o 460.462 22.054  258.095   24.445  245.036   31.706  277.235   38.385  447.140 29.537  474.685 33.714  -27.54520      44.82247 
1 1 1 -8  -1  14 o 697.906 41.314  601.136   69.300  601.136   69.300  0.0000    0.0000  697.906 41.314  ?       ?       0.000000       41.31436 
1 1 1 -8  -1  15 o 653.451 22.437  518.863   35.343  510.181   50.456  527.227   49.523  645.625 32.475  656.658 31.329  -11.03357      45.12353 
1 1 1 -8  -1  16 o 97.441  11.462  11.637    2.6448  12.900    4.4542  10.949    3.2870  101.554 18.862  93.959  14.994  7.595177       24.09543 
1 1 1 -8  -1  17 o 471.188 24.319  270.826   27.570  0.0000    0.0000  270.826   27.570  ?       ?       471.188 24.319  0.000000       24.31865 
1 1 1 -8  -1  18 o 148.517 10.522  26.803    3.7482  28.513    6.5151  25.958    4.5826  152.264 18.076  145.864 13.154  6.400620       22.35533 
1 1 1 -8  -1  19 o 390.526 16.955  185.327   15.947  187.523   24.837  183.786   20.801  390.995 26.468  387.960 22.302  3.035004       34.61136 
1 1 1 -8  -1  20 o 419.642 24.172  215.613   24.386  215.917   43.870  215.477   29.336  413.053 44.704  418.152 29.243  -5.098785      53.41927 
1 1 1 -8  -1  21 o 214.106 16.107  55.963    8.2646  64.689    9.4666  27.997    16.947  230.118 17.163  147.902 44.126  82.21565       47.34655 
1 1 1 -8  -1  22 o 451.687 18.365  248.940   19.985  256.263   32.284  244.390   25.446  454.470 29.585  445.945 23.721  8.525543       37.92025 
1 1 1 -8  -1  23 o 772.334 58.073  805.233   107.489 0.0000    0.0000  805.233   107.489 ?       ?       772.334 58.073  0.000000       58.07261 
1 1 1 -8  -1  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  -1  25 o 327.388 15.016  131.124   11.837  140.248   23.844  128.141   13.636  332.174 30.057  322.846 17.561  9.327789       34.81145 
1 1 1 -8  -1  26 o 351.759 20.391  153.684   17.242  148.448   26.499  157.529   22.706  338.265 32.861  352.546 26.881  -14.28149      42.45518 
1 1 1 -8  -1  27 o 66.214  27.164  2.3753    6.9419  2.3753    6.9419  0.0000    0.0000  66.214  27.164  ?       ?       0.000000       27.16388 
1 1 1 -8  -1  28 f 256.328 14.114  80.909    8.7006  84.688    13.145  77.963    11.607  259.120 21.198  249.418 19.429  9.702682       28.75458 
1 1 1 -8  -1  29 o 145.700 15.502  26.533    5.3693  30.500    10.728  25.207    6.2020  149.659 30.722  140.894 18.694  8.765015       35.96280 
1 1 1 -8  -1  30 o 71.821  24.890  6.2735    5.2632  9.7707    7.7779  3.3193    7.1485  87.325  30.257  67.992  27.690  19.33318       41.01480 
1 1 1 -8  -1  31 o 213.873 17.826  57.988    9.1205  66.882    16.264  53.909    11.015  219.361 31.623  203.099 22.862  16.26154       39.02188 
1 1 1 -8  -1  32 o 116.236 24.214  18.321    6.5740  7.5328    8.7318  32.437    9.9884  81.254  31.383  153.146 28.049  -71.89207      42.09056 
1 1 1 -8  0   1  o 402.752 16.366  197.083   15.880  196.242   19.089  198.972   28.617  401.296 19.765  401.727 29.716  -0.4310913     35.68885 
1 1 1 -8  0   2  f 193.348 10.243  45.341    4.7644  25.604    6.6121  66.657    6.8713  143.838 19.546  234.348 12.187  -90.51003      23.03399 
1 1 1 -8  0   3  o 198.263 11.636  47.738    5.5452  0.0000    0.0000  47.738    5.5452  ?       ?       198.263 11.636  0.000000       11.63622 
1 1 1 -8  0   4  o 309.983 13.354  116.638   9.9704  116.649   14.136  116.628   14.065  309.117 19.034  309.107 18.939  0.1022339E-01  26.85055 
1 1 1 -8  0   5  o 121.958 9.0075  18.085    2.6334  18.241    3.4620  17.871    4.0568  122.160 11.889  120.574 14.209  1.586258       18.52669 
1 1 1 -8  0   6  o 201.133 14.047  49.303    6.7781  49.303    6.7781  0.0000    0.0000  201.133 14.047  ?       ?       0.000000       14.04688 
1 1 1 -8  0   7  o 115.678 16.087  16.564    4.3712  16.564    4.3712  0.0000    0.0000  115.678 16.087  ?       ?       0.000000       16.08664 
1 1 1 -8  0   8  o 109.080 9.9523  14.517    2.5920  23.913    4.5698  10.060    3.1473  139.758 13.721  89.845  15.041  49.91257       20.35898 
1 1 1 -8  0   9  o 633.363 21.675  490.151   33.094  477.507   46.925  502.663   46.679  621.030 31.400  637.709 30.407  -16.67908      43.70952 
1 1 1 -8  0   10 o 384.601 22.505  181.003   20.805  0.0000    0.0000  181.003   20.805  ?       ?       384.601 22.505  0.000000       22.50533 
1 1 1 -8  0   11 o 140.231 9.8964  23.895    3.3289  17.572    5.6198  27.312    4.1318  118.599 20.361  149.813 11.512  -31.21434      23.38970 
1 1 1 -8  0   12 o 750.203 25.721  686.419   46.517  667.796   65.966  704.839   65.606  735.810 37.255  756.510 36.024  -20.69958      51.82384 
1 1 1 -8  0   13 o 343.034 28.991  144.449   23.785  144.449   23.785  0.0000    0.0000  343.034 28.991  ?       ?       0.000000       28.99092 
1 1 1 -8  0   14 o 250.555 11.512  76.049    6.9450  80.784    9.4736  70.547    10.211  257.919 15.283  240.697 17.696  17.22182       23.38197 
1 1 1 -8  0   15 o 228.952 11.922  63.547    6.5671  63.066    10.744  63.833    8.2976  227.232 19.781  229.178 15.081  -1.946533      24.87422 
1 1 1 -8  0   16 o 439.560 24.999  235.768   26.419  0.0000    0.0000  235.768   26.419  ?       ?       439.560 24.999  0.000000       24.99850 
1 1 1 -8  0   17 o 400.299 19.386  194.895   18.679  212.434   31.477  185.362   23.207  415.452 31.620  389.417 24.814  26.03464       40.19419 
1 1 1 -8  0   18 o 334.843 15.454  136.132   12.459  138.136   18.248  134.383   17.053  336.200 22.614  331.794 21.403  4.405609       31.13626 
1 1 1 -8  0   19 o 631.917 26.513  488.743   40.359  468.840   57.746  507.747   56.428  613.929 39.165  640.139 36.666  -26.21039      53.64960 
1 1 1 -8  0   20 o 542.875 31.204  363.780   40.725  363.780   40.725  0.0000    0.0000  542.875 31.204  ?       ?       0.000000       31.20419 
1 1 1 -8  0   21 o 596.601 24.541  436.520   35.272  381.693   47.102  506.520   53.222  553.058 35.463  637.830 34.693  -84.77136      49.61087 
1 1 1 -8  0   22 o 349.297 13.994  148.367   11.777  156.284   16.700  140.533   16.612  357.311 19.432  338.525 20.420  18.78662       28.18859 
1 1 1 -8  0   23 o 750.485 56.472  761.643   101.568 0.0000    0.0000  761.643   101.568 ?       ?       750.485 56.472  0.000000       56.47164 
1 1 1 -8  0   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  0   25 o 213.361 14.450  55.826    7.3994  57.409    13.949  55.206    8.7286  212.011 27.932  211.468 17.247  0.5432129      32.82724 
1 1 1 -8  0   26 o 69.263  27.947  3.1521    7.2046  3.1521    7.2046  0.0000    0.0000  69.263  27.947  ?       ?       0.000000       27.94686 
1 1 1 -8  0   27 f 98.057  19.658  12.346    4.4916  18.493    8.4872  9.9548    5.2936  117.597 29.848  87.464  24.234  30.13363       38.44725 
1 1 1 -8  0   28 o 132.555 16.912  22.088    5.2889  29.897    9.8395  18.914    6.2721  150.001 28.206  120.750 22.338  29.25131       35.97967 
1 1 1 -8  0   29 o 412.146 23.288  217.871   23.078  0.0000    0.0000  217.871   23.078  ?       ?       412.146 23.288  0.000000       23.28824 
1 1 1 -8  0   30 o 266.196 15.446  88.390    9.8840  92.589    18.567  86.729    11.676  261.354 29.968  261.796 18.594  -0.4415894     35.26786 
1 1 1 -8  0   31 o 196.154 17.924  48.986    8.3943  60.973    14.856  43.363    10.174  209.812 30.198  180.929 23.874  28.88335       38.49512 
1 1 1 -8  1   1  o 535.451 23.170  350.164   29.881  301.040   36.126  456.576   53.170  494.281 30.421  606.564 36.477  -112.2833      47.49775 
1 1 1 -8  1   2  f 302.128 18.145  111.274   13.174  0.0000    0.0000  111.274   13.174  ?       ?       302.128 18.145  0.000000       18.14508 
1 1 1 -8  1   3  o 476.840 21.662  277.629   24.873  272.813   31.756  285.273   40.006  470.866 28.062  479.121 34.824  -8.254944      44.72344 
1 1 1 -8  1   4  o 461.192 16.873  258.686   18.755  265.733   28.979  253.607   24.603  465.103 25.911  455.325 22.450  9.777740       34.28399 
1 1 1 -8  1   5  o 195.483 8.9783  46.314    4.2259  49.650    5.5905  41.865    6.4550  202.167 11.501  185.202 14.554  16.96455       18.54975 
1 1 1 -8  1   6  o 375.332 22.347  172.730   20.158  172.730   20.158  0.0000    0.0000  375.332 22.347  ?       ?       0.000000       22.34696 
1 1 1 -8  1   7  o 752.908 26.041  696.836   47.263  764.115   66.910  629.839   66.770  782.470 35.512  707.690 39.234  74.77948       52.91916 
1 1 1 -8  1   8  o 703.709 23.590  606.440   40.020  623.428   56.666  589.535   56.528  708.573 33.218  688.479 34.115  20.09485       47.61597 
1 1 1 -8  1   9  o 658.593 38.039  541.684   60.224  0.0000    0.0000  541.684   60.224  ?       ?       658.593 38.039  0.000000       38.03873 
1 1 1 -8  1   10 o 549.871 18.870  367.820   25.013  345.462   35.464  389.950   35.283  530.477 27.788  564.269 25.970  -33.79150      38.03408 
1 1 1 -8  1   11 f 504.055 25.770  310.578   31.256  312.612   44.593  308.613   43.823  502.400 37.025  499.302 36.609  3.098511       52.06800 
1 1 1 -8  1   12 o 202.513 17.150  50.041    8.3059  50.041    8.3059  0.0000    0.0000  202.513 17.150  ?       ?       0.000000       17.14958 
1 1 1 -8  1   13 o 529.693 21.370  340.941   27.272  334.367   38.802  347.358   38.338  522.673 30.888  532.987 29.915  -10.31458      42.99943 
1 1 1 -8  1   14 o 365.479 18.264  162.212   16.064  160.759   20.811  164.354   25.269  363.064 23.875  366.276 28.807  -3.212250      37.41486 
1 1 1 -8  1   15 o 177.292 12.459  38.197    5.2989  47.912    12.419  36.034    5.8590  196.642 26.861  171.992 14.238  24.65034       30.40140 
1 1 1 -8  1   16 o 350.931 18.798  149.762   15.868  138.562   36.294  152.409   17.644  331.195 46.684  353.745 20.751  -22.54990      51.08802 
1 1 1 -8  1   17 o 200.925 14.803  49.151    7.1301  57.117    11.483  44.153    9.0959  215.603 22.387  189.637 20.177  25.96609       30.13778 
1 1 1 -8  1   18 o 151.653 15.089  28.137    5.4513  31.609    8.4955  25.706    7.1075  159.602 22.686  143.926 21.080  15.67657       30.96823 
1 1 1 -8  1   19 o 852.121 51.251  921.451   104.947 921.451   104.947 0.0000    0.0000  852.121 51.251  ?       ?       0.000000       51.25091 
1 1 1 -8  1   20 o 615.187 24.768  463.534   36.711  473.729   66.536  459.072   44.018  611.709 45.377  610.177 29.972  1.532593       54.38189 
1 1 1 -8  1   21 o 300.381 13.653  109.669   9.8752  113.255   14.927  106.878   13.169  303.983 20.458  295.668 18.542  8.315857       27.61088 
1 1 1 -8  1   22 o 386.695 22.825  184.162   21.214  0.0000    0.0000  184.162   21.214  ?       ?       386.695 22.825  0.000000       22.82517 
1 1 1 -8  1   23 o 165.873 12.539  33.605    4.9840  29.453    8.2291  36.010    6.2634  153.035 22.983  171.265 15.310  -18.23036      27.61482 
1 1 1 -8  1   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  1   25 o 246.229 27.308  77.230    15.961  77.230    15.961  0.0000    0.0000  246.229 27.308  ?       ?       0.000000       27.30815 
1 1 1 -8  1   26 o 65.023  20.313  5.2306    3.5379  -0.5231   8.3157  6.5022    3.9094  65.257  28.357  71.638  21.149  -6.380890      35.37528 
1 1 1 -8  1   27 f 96.084  19.196  11.860    4.2970  12.929    9.1508  11.557    4.8670  99.886  32.821  94.226  21.824  5.659523       39.41425 
1 1 1 -8  1   28 o 46.756  19.235  1.0180    3.4936  0.0000    0.0000  1.0180    3.4936  ?       ?       46.756  19.235  0.000000       19.23532 
1 1 1 -8  1   29 o 334.387 17.723  140.295   14.256  145.882   26.377  137.990   16.944  325.071 34.118  328.738 21.467  -3.667328      40.31009 
1 1 1 -8  1   30 o 174.226 11.026  37.375    4.6141  48.291    8.7275  33.140    5.4359  194.716 18.799  163.051 13.943  31.66573       23.40525 
1 1 1 -8  1   31 o 52.923  24.474  -4.5239   7.3615  -4.5239   7.3615  0.0000    0.0000  52.923  24.474  ?       ?       0.000000       24.47360 
1 1 1 -8  2   1  o 242.976 13.199  71.712    7.7133  0.0000    0.0000  71.712    7.7133  ?       ?       242.976 13.199  0.000000       13.19858 
1 1 1 -8  2   2  o 113.884 8.9358  15.777    2.4372  12.145    3.7176  18.515    3.2275  98.788  16.145  123.214 10.964  -24.42601      19.51569 
1 1 1 -8  2   3  o 632.140 21.254  487.568   32.390  501.787   45.848  473.401   45.764  638.019 29.848  619.297 30.705  18.72223       42.82135 
1 1 1 -8  2   4  o 796.778 28.857  782.272   55.419  780.521   73.101  784.638   84.981  789.692 38.459  786.718 44.929  2.973328       59.14161 
1 1 1 -8  2   5  o 150.282 14.257  27.639    5.1107  27.639    5.1107  0.0000    0.0000  150.282 14.257  ?       ?       0.000000       14.25662 
1 1 1 -8  2   6  o 152.279 9.9687  28.181    3.6447  40.948    5.5458  18.474    4.8357  183.386 12.603  122.151 16.846  61.23524       21.03828 
1 1 1 -8  2   7  f 71.993  13.739  6.4933    2.3009  7.3228    3.2898  5.6989    3.2193  76.074  18.164  67.497  18.972  8.577530       26.26479 
1 1 1 -8  2   8  o 260.419 16.584  82.701    10.372  0.0000    0.0000  82.701    10.372  ?       ?       260.419 16.584  0.000000       16.58361 
1 1 1 -8  2   9  o 519.220 17.520  327.759   21.930  338.851   31.078  316.759   30.949  526.160 24.533  508.460 25.292  17.70010       35.23524 
1 1 1 -8  2   10 o 545.904 21.780  363.068   28.648  371.629   40.602  354.580   40.427  549.845 30.708  536.849 31.327  12.99548       43.86798 
1 1 1 -8  2   11 f 345.254 16.131  144.702   13.409  141.718   17.673  148.749   20.583  340.907 21.584  348.779 24.602  -7.872528      32.72802 
1 1 1 -8  2   12 o 308.906 25.312  116.794   18.711  116.794   18.711  0.0000    0.0000  308.906 25.312  ?       ?       0.000000       25.31175 
1 1 1 -8  2   13 f 331.607 12.118  133.122   9.6854  140.274   13.933  126.436   13.473  339.943 17.031  322.660 17.359  17.28342       24.31901 
1 1 1 -8  2   14 o 277.745 16.303  93.708    10.884  98.495    15.927  89.515    14.907  283.849 23.451  270.572 23.039  13.27704       32.87484 
1 1 1 -8  2   15 o 154.323 12.118  28.976    4.4788  0.0000    0.0000  28.976    4.4788  ?       ?       154.323 12.118  0.000000       12.11847 
1 1 1 -8  2   16 o 377.280 20.797  173.361   18.869  158.674   27.461  186.499   25.972  358.659 32.052  390.040 27.763  -31.38174      42.40401 
1 1 1 -8  2   17 o 198.422 11.207  47.768    5.3469  45.014    7.7850  50.228    7.3565  191.944 16.975  203.074 15.113  -11.13016      22.72765 
1 1 1 -8  2   18 o 954.021 55.188  1158.99   126.568 1158.99   126.568 0.0000    0.0000  954.021 55.188  ?       ?       0.000000       55.18774 
1 1 1 -8  2   19 o 239.261 16.475  69.792    9.4584  62.730    14.696  74.787    12.358  224.670 27.678  246.992 20.921  -22.32220      34.69568 
1 1 1 -8  2   20 o 407.488 20.881  202.992   20.473  191.530   27.004  218.487   31.398  393.606 28.613  419.611 31.217  -26.00497      42.34615 
1 1 1 -8  2   21 o 295.182 18.813  106.676   13.337  0.0000    0.0000  106.676   13.337  ?       ?       295.182 18.813  0.000000       18.81336 
1 1 1 -8  2   22 o 367.538 16.481  164.960   14.587  196.283   28.290  153.617   17.025  396.010 29.809  353.676 20.020  42.33435       35.90773 
1 1 1 -8  2   23 o 161.195 16.619  32.063    6.3749  29.539    10.564  33.509    7.9945  151.103 30.017  163.885 20.664  -12.78148      36.44231 
1 1 1 -8  2   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  2   25 o 156.337 13.961  30.098    5.2140  35.208    10.120  28.251    6.0836  165.442 26.210  150.696 17.019  14.74670       31.25040 
1 1 1 -8  2   26 o 224.299 13.234  61.734    7.1345  76.121    13.595  56.265    8.3815  245.230 23.239  213.158 16.413  32.07249       28.45117 
1 1 1 -8  2   27 o 230.528 16.126  65.935    8.9184  0.0000    0.0000  65.935    8.9184  ?       ?       230.528 16.126  0.000000       16.12608 
1 1 1 -8  2   28 o 159.518 13.479  31.522    5.1423  41.390    11.796  29.206    5.7138  175.853 28.780  152.803 15.712  23.05017       32.78945 
1 1 1 -8  2   29 o 349.242 18.548  153.828   15.583  162.683   29.341  150.349   18.391  339.553 36.358  341.933 22.402  -2.380493      42.70505 
1 1 1 -8  2   30 o 145.935 64.376  44.079    44.306  44.079    44.306  0.0000    0.0000  145.935 64.376  ?       ?       0.000000       64.37560 
1 1 1 -8  2   31 o 49.788  20.047  1.7311    3.6990  -0.0938   7.1106  2.4082    4.3311  59.581  26.051  54.848  21.825  4.733303       33.98494 
1 1 1 -8  3   1  o 588.149 21.312  421.986   30.212  410.914   46.474  430.089   39.759  575.928 33.570  591.574 27.917  -15.64587      43.66130 
1 1 1 -8  3   2  o 391.628 13.618  186.105   12.856  180.249   18.184  191.956   18.179  384.326 19.664  396.774 19.033  -12.44794      27.36617 
1 1 1 -8  3   3  o 256.178 10.964  79.586    6.7655  75.741    8.8285  85.057    10.531  249.432 14.726  264.090 16.601  -14.65752      22.19122 
1 1 1 -8  3   4  o 632.627 35.343  498.973   53.765  498.973   53.765  0.0000    0.0000  632.627 35.343  ?       ?       0.000000       35.34280 
1 1 1 -8  3   5  o 626.739 20.474  479.589   30.937  579.915   43.886  380.485   43.618  686.659 26.523  553.188 32.807  133.4716       42.18736 
1 1 1 -8  3   6  o 485.766 19.424  287.897   22.733  289.580   32.218  286.229   32.081  484.566 27.655  481.728 27.701  2.837860       39.14304 
1 1 1 -8  3   7  o 393.309 19.452  188.806   18.413  0.0000    0.0000  188.806   18.413  ?       ?       393.309 19.452  0.000000       19.45204 
1 1 1 -8  3   8  o 131.395 8.6700  20.962    2.7349  17.502    3.9793  24.060    3.7650  119.358 14.080  140.561 11.187  -21.20334      17.98344 
1 1 1 -8  3   9  o 99.094  11.797  12.048    2.7669  12.761    3.8890  11.317    3.9373  101.306 16.466  95.052  17.812  6.253998       24.25671 
1 1 1 -8  3   10 o 335.504 14.278  136.510   11.539  138.334   16.346  134.698   16.290  336.970 20.185  332.464 20.393  4.505859       28.69400 
1 1 1 -8  3   11 o 160.482 12.787  31.345    4.9132  31.345    4.9132  0.0000    0.0000  160.482 12.787  ?       ?       0.000000       12.78670 
1 1 1 -8  3   12 o 490.180 24.733  292.657   29.175  304.352   41.436  281.159   41.085  497.786 34.697  478.068 35.859  19.71826       49.89686 
1 1 1 -8  3   13 o 179.891 10.708  39.248    4.6295  36.714    6.6947  41.571    6.4088  173.413 16.177  184.809 14.479  -11.39581      21.71091 
1 1 1 -8  3   14 o 361.963 20.691  159.443   18.006  0.0000    0.0000  159.443   18.006  ?       ?       361.963 20.691  0.000000       20.69086 
1 1 1 -8  3   15 o 741.529 36.571  676.860   65.268  692.318   92.766  661.706   91.846  742.688 52.067  725.624 52.790  17.06409       74.14658 
1 1 1 -8  3   16 o 330.310 13.342  132.257   10.618  126.911   14.109  139.238   16.123  322.967 18.168  338.090 19.840  -15.12234      26.90173 
1 1 1 -8  3   17 o 52.587  22.491  -0.1892   5.0723  -0.1892   5.0723  0.0000    0.0000  52.587  22.491  ?       ?       0.000000       22.49134 
1 1 1 -8  3   18 o 511.953 26.922  321.409   33.159  316.325   47.685  326.169   46.139  503.357 39.558  511.986 37.590  -8.628082      54.56931 
1 1 1 -8  3   19 o 73.504  18.429  6.8252    3.2638  10.690    5.9090  5.1284    3.9152  92.113  25.635  65.987  21.455  26.12604       33.42827 
1 1 1 -8  3   20 o 192.316 20.022  45.584    9.1601  0.0000    0.0000  45.584    9.1601  ?       ?       192.316 20.022  0.000000       20.02194 
1 1 1 -8  3   21 o 811.885 37.279  833.021   72.875  811.258   94.199  865.464   115.011 787.540 49.799  799.865 59.996  -12.32471      77.97090 
1 1 1 -8  3   22 o 350.126 15.912  149.745   13.415  146.286   20.358  152.399   17.835  343.202 24.736  351.662 21.104  -8.459869      32.51516 
1 1 1 -8  3   23 o 346.707 29.971  152.345   24.841  152.345   24.841  0.0000    0.0000  346.707 29.971  ?       ?       0.000000       29.97089 
1 1 1 -8  3   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  3   25 o 262.615 14.931  84.785    9.4277  74.613    15.423  90.852    11.912  241.417 26.920  270.656 18.339  -29.23869      32.57290 
1 1 1 -8  3   26 o 228.933 16.489  64.980    9.0525  0.0000    0.0000  64.980    9.0525  ?       ?       228.933 16.489  0.000000       16.48916 
1 1 1 -8  3   27 o 170.349 12.946  35.795    5.2845  33.700    11.491  36.357    5.9511  157.575 31.309  171.217 14.534  -13.64221      34.51834 
1 1 1 -8  3   28 o 72.054  20.639  6.7476    3.7739  2.6137    8.4014  7.7925    4.2240  70.527  29.491  77.126  21.750  -6.599197      36.64394 
1 1 1 -8  3   29 o 96.720  32.965  12.641    9.2208  12.641    9.2208  0.0000    0.0000  96.720  32.965  ?       ?       0.000000       32.96450 
1 1 1 -8  3   30 o 124.201 17.213  19.745    5.0227  20.302    10.105  19.562    5.7884  118.008 33.762  122.308 20.316  -4.299484      39.40276 
1 1 1 -8  4   1  o 462.570 15.988  260.083   17.828  251.568   25.188  268.630   25.236  453.225 23.096  468.585 22.372  -15.35922      32.15500 
1 1 1 -8  4   2  o 364.586 12.956  161.283   11.386  155.511   16.100  167.058   16.103  356.985 18.747  370.174 18.074  -13.18906      26.04034 
1 1 1 -8  4   3  o 337.383 20.596  139.297   16.696  139.297   16.696  0.0000    0.0000  337.383 20.596  ?       ?       0.000000       20.59643 
1 1 1 -8  4   4  o 443.863 22.541  241.401   24.076  293.717   34.155  189.731   33.943  487.363 29.161  388.522 36.619  98.84079       46.81199 
1 1 1 -8  4   5  o 242.970 11.636  71.655    6.8054  69.220    9.5496  74.169    9.7008  238.092 16.720  246.549 16.391  -8.458054      23.41384 
1 1 1 -8  4   6  o 171.240 19.115  36.124    7.7677  0.0000    0.0000  36.124    7.7677  ?       ?       171.240 19.115  0.000000       19.11482 
1 1 1 -8  4   7  o 384.139 15.746  179.315   14.572  160.958   20.549  197.883   20.667  362.377 23.616  402.481 21.345  -40.10440      31.83310 
1 1 1 -8  4   8  o 558.671 21.975  380.463   29.582  398.436   41.908  362.613   41.763  569.162 30.611  542.416 32.035  26.74579       44.30850 
1 1 1 -8  4   9  o 348.378 14.931  147.240   12.529  152.046   17.828  142.549   17.612  353.179 21.003  341.859 21.447  11.31998       30.01869 
1 1 1 -8  4   10 o 165.628 12.929  33.382    5.1288  33.382    5.1288  0.0000    0.0000  165.628 12.929  ?       ?       0.000000       12.92867 
1 1 1 -8  4   11 o 650.111 21.665  513.293   33.956  559.219   48.129  467.776   47.914  676.875 29.523  618.287 32.210  58.58826       43.69368 
1 1 1 -8  4   12 o 1050.44 41.147  1357.10   104.147 1336.24   147.348 1377.92   147.225 1032.06 59.387  1048.74 58.378  -16.68103      83.27567 
1 1 1 -8  4   13 o 965.486 68.851  1189.05   159.433 0.0000    0.0000  1189.05   159.433 ?       ?       965.486 68.851  0.000000       68.85139 
1 1 1 -8  4   14 o 612.153 24.540  456.429   36.194  459.028   51.305  453.853   51.070  611.114 34.919  607.636 34.960  3.477966       49.41239 
1 1 1 -8  4   15 o 172.431 11.657  36.122    4.8243  30.484    7.0773  41.016    6.5937  157.392 19.010  183.436 15.020  -26.04414      24.22784 
1 1 1 -8  4   16 o 581.507 33.204  416.379   46.422  416.379   46.422  0.0000    0.0000  581.507 33.204  ?       ?       0.000000       33.20422 
1 1 1 -8  4   17 o 279.120 12.851  94.510    8.6366  91.869    12.551  96.884    11.903  274.367 19.067  282.017 17.569  -7.649902      25.92747 
1 1 1 -8  4   18 f 84.279  17.389  8.9405    3.4206  12.954    5.7074  6.6904    4.2731  101.034 23.794  73.766  22.192  27.26777       32.53702 
1 1 1 -8  4   19 o 163.140 20.336  32.931    7.8360  0.0000    0.0000  32.931    7.8360  ?       ?       163.140 20.336  0.000000       20.33571 
1 1 1 -8  4   20 o 500.641 17.285  305.593   20.861  328.107   30.072  284.710   28.962  516.346 24.191  480.577 25.049  35.76929       34.82333 
1 1 1 -8  4   21 o 531.725 24.923  349.639   31.905  347.935   41.343  352.148   50.170  525.924 32.723  523.990 39.960  1.934143       51.64869 
1 1 1 -8  4   22 o 242.715 16.921  72.340    9.8534  73.854    12.410  69.757    16.207  244.071 21.274  234.427 29.273  9.643906       36.18694 
1 1 1 -8  4   23 o 284.487 29.868  103.344   20.209  103.344   20.209  0.0000    0.0000  284.487 29.868  ?       ?       0.000000       29.86834 
1 1 1 -8  4   24 o 236.698 29.535  72.273    16.511  0.0000    0.0000  72.273    16.511  ?       ?       236.698 29.535  0.000000       29.53458 
1 1 1 -8  4   25 o 240.270 22.069  72.766    12.659  0.0000    0.0000  72.766    12.659  ?       ?       240.270 22.069  0.000000       22.06892 
1 1 1 -8  4   26 o 69.954  19.270  6.2955    3.3579  0.9552    7.0744  7.8485    3.8150  63.006  26.742  77.795  20.152  -14.78905      33.48484 
1 1 1 -8  4   27 o 175.951 13.128  38.256    5.5363  44.858    13.276  36.866    6.0913  181.623 31.413  172.170 14.798  9.453201       34.72396 
1 1 1 -8  4   28 o 280.787 33.960  109.340   22.554  109.340   22.554  0.0000    0.0000  280.787 33.960  ?       ?       0.000000       33.95990 
1 1 1 -8  4   29 o 46.220  18.909  1.1815    3.3524  5.9754    9.6248  0.5196    3.5763  80.090  32.307  45.216  19.094  34.87415       37.52722 
1 1 1 -8  5   1  o 140.418 9.6834  23.966    3.2626  21.955    4.8392  25.642    4.4176  133.641 15.272  144.917 12.757  -11.27576      19.89927 
1 1 1 -8  5   2  o 384.941 19.412  180.940   17.982  180.940   17.982  0.0000    0.0000  384.941 19.412  ?       ?       0.000000       19.41232 
1 1 1 -8  5   3  o 195.065 9.0898  46.123    4.2689  62.353    6.2460  31.896    5.8480  226.627 11.453  161.399 15.186  65.22733       19.02105 
1 1 1 -8  5   4  o 258.441 12.185  81.085    7.5814  83.070    10.836  79.181    10.611  260.852 17.305  254.635 17.364  6.216461       24.51475 
1 1 1 -8  5   5  o 440.091 24.768  237.706   26.210  0.0000    0.0000  237.706   26.210  ?       ?       440.091 24.768  0.000000       24.76835 
1 1 1 -8  5   6  o 519.710 30.496  333.130   38.096  346.017   65.926  326.670   46.678  518.644 53.414  511.615 38.064  7.028900       65.58917 
1 1 1 -8  5   7  o 271.425 12.519  89.356    8.1812  94.774    11.528  83.858    11.612  278.978 17.200  262.173 18.465  16.80414       25.23443 
1 1 1 -8  5   8  o 540.989 23.336  356.680   30.407  321.806   48.860  378.726   38.847  509.048 40.080  556.057 29.038  -47.00974      49.49359 
1 1 1 -8  5   9  o 134.971 18.716  22.499    5.9348  22.499    5.9348  0.0000    0.0000  134.971 18.716  ?       ?       0.000000       18.71631 
1 1 1 -8  5   10 o 367.932 15.188  164.092   13.462  162.240   19.106  165.919   18.973  365.047 21.778  369.234 21.375  -4.187286      30.51492 
1 1 1 -8  5   11 o 233.176 11.332  65.872    6.3603  64.343    9.1296  67.315    8.8659  229.963 16.555  235.333 15.695  -5.369476      22.81205 
1 1 1 -8  5   12 o 639.436 45.682  506.942   70.057  0.0000    0.0000  506.942   70.057  ?       ?       639.436 45.682  0.000000       45.68166 
1 1 1 -8  5   13 o 560.773 22.442  382.477   30.321  372.000   42.911  392.924   42.850  550.774 32.415  566.355 31.462  -15.58099      45.17292 
1 1 1 -8  5   14 o 229.853 10.765  64.014    5.9570  59.026    9.1089  67.741    7.8742  220.017 17.287  236.183 13.870  -16.16638      22.16401 
1 1 1 -8  5   15 o 739.577 31.803  671.346   56.652  651.397   73.481  700.581   88.955  723.949 42.225  746.840 49.617  -22.89124      65.15248 
1 1 1 -8  5   16 o 73.074  18.512  6.7325    3.2692  4.4958    3.9939  11.274    5.6909  63.475  21.694  94.446  24.687  -30.97110      32.86431 
1 1 1 -8  5   17 o 507.630 21.124  314.193   25.832  276.031   36.577  352.168   36.487  472.569 32.253  535.401 28.329  -62.83145      42.92782 
1 1 1 -8  5   18 o 390.687 16.650  185.715   15.669  178.689   24.611  190.505   20.318  380.778 26.946  394.695 21.403  -13.91739      34.41189 
1 1 1 -8  5   19 o 177.187 13.641  38.313    5.7905  37.452    13.879  38.495    6.3715  170.438 34.906  177.406 15.017  -6.968277      37.99894 
1 1 1 -8  5   20 f 593.326 27.334  436.457   39.049  431.190   50.420  444.351   61.728  584.181 35.924  586.708 43.898  -2.526978      56.72315 
1 1 1 -8  5   21 o 532.455 20.162  348.336   25.871  331.636   40.265  360.077   33.761  512.239 32.731  538.229 26.059  -25.98975      41.83762 
1 1 1 -8  5   22 o 274.549 20.012  93.262    13.173  93.262    13.173  0.0000    0.0000  274.549 20.012  ?       ?       0.000000       20.01156 
1 1 1 -8  5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  5   24 o 84.054  23.285  9.1245    4.8875  13.979    8.5097  6.7348    5.9704  103.335 31.367  76.144  26.502  27.19125       41.06388 
1 1 1 -8  5   25 o 362.650 19.460  164.138   16.975  190.516   26.368  145.466   22.184  383.612 28.679  335.820 27.606  47.79160       39.80676 
1 1 1 -8  5   26 o 326.863 16.875  132.903   13.271  144.851   24.205  127.766   15.870  330.394 30.696  318.055 20.781  12.33939       37.06910 
1 1 1 -8  5   27 o 89.521  23.686  10.657    5.1978  6.4865    9.7662  12.306    6.1396  82.646  32.810  95.684  25.935  -13.03737      41.82232 
1 1 1 -8  5   28 o 252.768 21.870  82.443    13.215  91.273    17.213  69.769    20.622  261.113 27.729  216.049 41.037  45.06378       49.52683 
1 1 1 -8  5   29 o 275.251 17.525  95.818    11.585  102.891   18.384  91.159    14.921  275.908 27.986  263.572 23.701  12.33600       36.67404 
1 1 1 -8  6   1  o 202.363 15.306  49.992    7.4225  49.992    7.4225  0.0000    0.0000  202.363 15.306  ?       ?       0.000000       15.30630 
1 1 1 -8  6   2  f 375.358 17.325  171.636   15.657  226.190   22.364  119.188   21.928  429.986 21.613  309.691 29.692  120.2941       36.72495 
1 1 1 -8  6   3  o 332.724 14.796  134.562   11.855  157.171   16.909  112.704   16.626  358.749 19.598  302.919 22.904  55.82990       30.14404 
1 1 1 -8  6   4  o 370.752 13.222  166.751   11.816  164.098   16.656  169.440   16.764  366.846 18.870  372.821 18.684  -5.974579      26.55534 
1 1 1 -8  6   5  o 190.425 20.696  44.635    9.3616  0.0000    0.0000  44.635    9.3616  ?       ?       190.425 20.696  0.000000       20.69560 
1 1 1 -8  6   6  o 557.525 22.659  378.971   30.436  361.579   42.995  396.440   43.091  541.536 33.043  567.638 31.568  -26.10193      45.69857 
1 1 1 -8  6   7  o 875.019 42.903  949.960   90.357  921.890   127.816 978.003   127.753 849.009 62.803  876.123 60.775  -27.11353      87.39454 
1 1 1 -8  6   8  o 666.084 47.639  552.544   76.102  552.544   76.102  0.0000    0.0000  666.084 47.639  ?       ?       0.000000       47.63935 
1 1 1 -8  6   9  o 670.054 26.250  546.724   42.382  567.289   59.986  526.226   59.888  679.770 36.687  654.207 38.083  25.56287       52.87948 
1 1 1 -8  6   10 o 263.349 12.274  84.025    7.7824  78.476    10.914  89.766    11.101  253.937 17.917  271.776 17.003  -17.83862      24.70097 
1 1 1 -8  6   11 o 479.608 23.544  279.937   27.178  0.0000    0.0000  279.937   27.178  ?       ?       479.608 23.544  0.000000       23.54412 
1 1 1 -8  6   12 o 523.889 19.530  333.226   24.659  312.874   32.465  360.978   37.910  506.343 26.651  543.452 28.999  -37.10907      39.38593 
1 1 1 -8  6   13 o 213.674 11.327  55.359    5.8221  52.277    8.1883  58.511    8.2799  207.086 16.515  219.248 15.747  -12.16238      22.81928 
1 1 1 -8  6   14 o 600.190 30.054  441.553   43.410  458.881   61.546  424.398   61.237  607.452 42.230  583.430 43.795  24.02161       60.83886 
1 1 1 -8  6   15 o 398.157 24.132  193.820   23.088  193.820   23.088  0.0000    0.0000  398.157 24.132  ?       ?       0.000000       24.13187 
1 1 1 -8  6   16 o 564.620 22.295  388.848   30.331  366.224   42.965  411.326   42.825  544.626 32.829  578.055 30.798  -33.42877      45.01359 
1 1 1 -8  6   17 o 133.943 11.219  21.865    3.5947  25.231    4.7644  17.416    5.4772  143.620 13.915  118.045 19.928  25.57524       24.30515 
1 1 1 -8  6   18 o 333.693 27.060  137.783   21.613  0.0000    0.0000  137.783   21.613  ?       ?       333.693 27.060  0.000000       27.06031 
1 1 1 -8  6   19 o 416.900 15.013  211.563   15.086  211.648   21.544  211.482   21.131  415.156 21.569  415.128 21.154  0.2850342E-01  30.21139 
1 1 1 -8  6   20 o 322.247 18.378  127.348   14.239  126.172   20.695  128.405   19.621  317.806 27.234  321.284 25.505  -3.477509      37.31266 
1 1 1 -8  6   21 o 500.728 29.949  316.187   36.039  316.187   36.039  0.0000    0.0000  500.728 29.949  ?       ?       0.000000       29.94895 
1 1 1 -8  6   22 o 214.305 13.485  56.219    6.9417  54.494    9.1579  58.549    10.643  209.767 18.265  216.768 20.583  -7.000549      27.51898 
1 1 1 -8  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  6   24 o 161.383 20.118  32.867    7.6685  0.0000    0.0000  32.867    7.6685  ?       ?       161.383 20.118  0.000000       20.11774 
1 1 1 -8  6   25 o 207.877 15.105  53.514    7.5287  45.687    10.779  60.971    10.521  188.235 24.283  219.927 20.034  -31.69144      31.48092 
1 1 1 -8  6   26 o 297.935 15.775  110.313   11.306  124.308   20.500  104.196   13.554  307.248 27.942  287.267 19.662  19.98108       34.16633 
1 1 1 -8  6   27 o 113.128 31.693  17.916    8.9996  17.916    8.9996  0.0000    0.0000  113.128 31.693  ?       ?       0.000000       31.69266 
1 1 1 -8  6   28 o 63.842  21.718  4.9793    4.0022  3.8781    7.4529  5.4255    4.7443  69.845  28.337  67.247  23.609  2.597961       36.88296 
1 1 1 -8  7   1  o 267.076 19.023  87.235    12.186  87.235    12.186  0.0000    0.0000  267.076 19.023  ?       ?       0.000000       19.02338 
1 1 1 -8  7   2  o 152.563 12.077  28.359    4.4121  29.834    5.5848  25.910    7.1965  156.123 15.001  144.305 21.296  11.81807       26.04886 
1 1 1 -8  7   3  o 360.675 15.364  158.043   13.348  163.286   18.898  152.824   18.856  365.508 21.511  353.418 22.212  12.09012       30.92039 
1 1 1 -8  7   4  o 325.172 26.511  130.050   20.632  0.0000    0.0000  130.050   20.632  ?       ?       325.172 26.511  0.000000       26.51142 
1 1 1 -8  7   5  o 675.800 26.575  558.089   43.274  542.791   61.126  573.459   61.271  662.094 38.406  681.031 37.409  -18.93671      53.61362 
1 1 1 -8  7   6  o 792.627 34.358  771.562   65.591  724.290   104.739 802.061   84.130  756.203 57.809  804.071 43.501  -47.86810      72.34780 
1 1 1 -8  7   7  o 743.561 35.660  678.612   63.827  678.612   63.827  0.0000    0.0000  743.561 35.660  ?       ?       0.000000       35.65962 
1 1 1 -8  7   8  o 1061.26 35.495  1378.67   90.815  1399.57   128.441 1357.78   128.422 1061.94 50.241  1045.48 51.034  16.46069       71.61440 
1 1 1 -8  7   9  o 496.905 19.972  299.712   23.911  307.266   33.828  292.171   33.802  501.806 28.035  489.149 28.750  12.65707       40.15634 
1 1 1 -8  7   10 o 614.717 34.758  463.262   51.373  0.0000    0.0000  463.262   51.373  ?       ?       614.717 34.758  0.000000       34.75800 
1 1 1 -8  7   11 o 146.098 14.333  26.072    4.9904  32.485    7.0297  19.557    7.0857  162.736 18.204  124.748 24.402  37.98807       30.44375 
1 1 1 -8  7   12 o 548.977 27.646  368.255   36.523  371.650   51.732  364.881   51.572  548.138 39.354  543.014 39.611  5.124268       55.83706 
1 1 1 -8  7   13 o 337.637 15.010  138.317   12.204  132.273   17.103  144.587   17.421  329.245 21.636  344.386 21.053  -15.14185      30.18888 
1 1 1 -8  7   14 o 631.841 37.327  493.892   56.686  493.892   56.686  0.0000    0.0000  631.841 37.327  ?       ?       0.000000       37.32724 
1 1 1 -8  7   15 o 725.308 28.513  644.967   49.830  634.326   70.540  655.567   70.402  713.395 41.131  725.707 40.342  -12.31226      57.61280 
1 1 1 -8  7   16 o 64.939  19.043  5.2146    3.1787  0.8813    4.1218  11.574    4.9933  50.486  20.844  95.568  22.085  -45.08249      30.36809 
1 1 1 -8  7   17 o 472.005 28.212  275.070   32.002  0.0000    0.0000  275.070   32.002  ?       ?       472.005 28.212  0.000000       28.21190 
1 1 1 -8  7   18 o 47.159  18.035  1.8540    2.8639  3.9792    3.8624  -0.7414   4.2684  60.654  21.302  46.562  20.274  14.09163       29.40733 
1 1 1 -8  7   19 o 237.263 11.226  68.411    6.4120  64.814    8.4107  73.403    9.9081  230.274 15.214  244.786 16.869  -14.51141      22.71632 
1 1 1 -8  7   20 o 55.350  21.144  2.6373    3.9338  2.6373    3.9338  0.0000    0.0000  55.350  21.144  ?       ?       0.000000       21.14437 
1 1 1 -8  7   21 o 84.374  15.152  8.9536    2.9731  4.2145    4.4917  12.649    3.9663  63.353  22.893  100.280 16.989  -36.92644      28.50797 
1 1 1 -8  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  7   23 f 233.403 19.094  67.911    10.665  0.0000    0.0000  67.911    10.665  ?       ?       233.403 19.094  0.000000       19.09383 
1 1 1 -8  7   24 o 109.551 16.639  15.141    4.2625  12.751    6.8925  16.621    5.4240  98.099  27.824  113.738 20.507  -15.63903      34.56519 
1 1 1 -8  7   25 o 127.808 13.810  20.320    4.1937  24.527    7.9353  18.690    4.9400  136.480 25.004  121.479 17.335  15.00153       30.42568 
1 1 1 -8  7   26 o 378.079 34.565  197.268   31.201  197.268   31.201  0.0000    0.0000  378.079 34.565  ?       ?       0.000000       34.56462 
1 1 1 -8  7   27 o 236.442 13.910  69.439    7.9050  68.271    13.237  70.087    9.8554  227.946 24.434  235.669 17.445  -7.722107      30.02307 
1 1 1 -8  8   1  o 501.589 26.024  308.491   31.406  447.086   50.918  223.385   39.900  600.399 35.283  422.108 39.616  178.2910       53.05056 
1 1 1 -8  8   2  o 548.084 21.986  366.340   29.033  355.134   41.041  377.566   41.078  536.643 31.820  553.733 30.849  -17.08978      44.31945 
1 1 1 -8  8   3  o 604.774 29.277  448.528   42.620  0.0000    0.0000  448.528   42.620  ?       ?       604.774 29.277  0.000000       29.27749 
1 1 1 -8  8   4  o 301.906 13.480  110.524   9.8006  116.355   13.877  104.723   13.843  309.157 18.680  293.097 19.677  16.06061       27.13171 
1 1 1 -8  8   5  f 331.752 12.314  133.284   9.8457  129.943   13.871  136.677   13.978  327.004 17.635  335.432 17.319  -8.428650      24.71742 
1 1 1 -8  8   6  o 746.969 53.094  697.407   95.124  697.407   95.124  0.0000    0.0000  746.969 53.094  ?       ?       0.000000       53.09430 
1 1 1 -8  8   7  o 464.142 21.374  261.786   23.887  259.256   30.405  265.865   38.607  460.896 27.449  465.274 34.618  -4.377899      44.17995 
1 1 1 -8  8   8  o 426.595 17.435  220.694   17.919  194.512   25.174  247.580   25.511  399.229 26.265  451.059 23.508  -51.83005      35.24828 
1 1 1 -8  8   9  o 155.797 13.958  29.593    5.1943  36.787    8.9185  25.900    6.3899  172.790 21.868  145.036 18.682  27.75447       28.76215 
1 1 1 -8  8   10 o 838.123 40.261  865.442   81.226  865.658   163.884 865.372   93.521  810.852 84.978  835.255 46.562  -24.40204      96.89847 
1 1 1 -8  8   11 o 319.235 14.721  123.617   11.315  135.616   16.158  112.072   15.849  333.725 20.149  303.018 21.811  30.70703       29.69327 
1 1 1 -8  8   12 f 359.330 13.436  156.468   11.635  143.243   16.251  170.378   16.667  342.997 19.708  374.353 18.498  -31.35507      27.02970 
1 1 1 -8  8   13 o 257.398 15.244  80.537    9.4303  80.537    9.4303  0.0000    0.0000  257.398 15.244  ?       ?       0.000000       15.24367 
1 1 1 -8  8   14 o 409.652 17.066  203.924   16.841  185.421   23.638  222.999   24.000  389.015 25.306  427.209 23.358  -38.19409      34.43879 
1 1 1 -8  8   15 o 431.184 20.298  226.725   21.070  217.435   26.814  241.722   34.069  420.723 26.534  441.943 32.151  -21.22040      41.68568 
1 1 1 -8  8   16 o 377.239 23.357  174.627   21.168  0.0000    0.0000  174.627   21.168  ?       ?       377.239 23.357  0.000000       23.35683 
1 1 1 -8  8   17 o 483.137 25.071  287.587   29.142  289.272   41.363  285.927   41.066  479.474 35.995  476.706 35.947  2.768250       50.87106 
1 1 1 -8  8   18 o 117.616 11.510  16.933    3.2266  16.709    4.2941  17.224    4.8900  116.132 15.719  117.535 17.789  -1.402252      23.73871 
1 1 1 -8  8   19 o 403.432 31.986  205.892   30.899  205.892   30.899  0.0000    0.0000  403.432 31.986  ?       ?       0.000000       31.98569 
1 1 1 -8  8   20 o 327.235 15.498  131.110   12.209  139.172   17.404  123.300   17.130  334.964 21.638  314.781 22.694  20.18216       31.35575 
1 1 1 -8  8   21 o 339.739 22.070  143.880   18.004  143.494   21.640  144.748   32.451  336.763 26.838  327.852 41.960  8.911346       49.80856 
1 1 1 -8  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  8   23 o 278.540 12.123  94.944    8.1324  88.551    12.865  99.198    10.495  265.787 20.200  283.559 15.389  -17.77179      25.39430 
1 1 1 -8  8   24 o 242.314 16.357  73.009    9.5129  90.210    15.106  61.703    12.246  265.304 23.838  219.273 23.500  46.03110       33.47342 
1 1 1 -8  8   25 o 200.121 28.036  53.248    13.174  53.248    13.174  0.0000    0.0000  200.121 28.036  ?       ?       0.000000       28.03639 
1 1 1 -8  8   26 o 128.366 16.880  20.919    5.1045  17.862    8.1282  22.910    6.5593  113.474 29.426  132.671 21.191  -19.19718      36.26229 
1 1 1 -8  8   27 o 139.816 14.270  24.480    4.7495  26.052    10.763  24.100    5.2927  134.714 33.289  138.013 16.192  -3.298492      37.01830 
1 1 1 -8  9   1  o 699.463 27.683  598.497   46.654  610.476   65.984  586.521   65.975  701.866 39.095  687.539 39.918  14.32758       55.87391 
1 1 1 -8  9   2  o 520.240 30.311  331.999   37.905  0.0000    0.0000  331.999   37.905  ?       ?       520.240 30.311  0.000000       30.31093 
1 1 1 -8  9   3  o 974.947 32.686  1164.04   76.826  1163.94   108.633 1164.14   108.664 967.793 46.631  967.870 46.641  -0.7696533E-01 65.95352 
1 1 1 -8  9   4  o 823.232 32.464  829.027   64.396  832.837   91.069  825.217   91.070  819.615 46.211  815.742 46.434  3.872803       65.51018 
1 1 1 -8  9   5  o 295.910 13.245  106.100   9.4383  113.526   11.658  91.972    16.080  305.869 15.841  274.100 24.560  31.76880       29.22507 
1 1 1 -8  9   6  o 470.246 26.923  269.683   30.437  269.683   30.437  0.0000    0.0000  470.246 26.923  ?       ?       0.000000       26.92257 
1 1 1 -8  9   7  o 1022.70 39.872  1284.03   98.258  1313.81   138.964 1254.27   138.951 1026.04 56.315  1001.64 57.705  24.40009       80.63004 
1 1 1 -8  9   8  o 447.908 15.863  243.113   17.126  253.800   24.362  232.670   24.082  456.835 22.155  437.247 22.893  19.58835       31.85747 
1 1 1 -8  9   9  o 1151.31 56.162  1661.37   155.634 0.0000    0.0000  1661.37   155.634 ?       ?       1151.31 56.162  0.000000       56.16194 
1 1 1 -8  9   10 o 212.995 10.349  54.967    5.3058  60.792    7.7148  49.738    7.3087  223.663 14.363  202.139 15.085  21.52477       20.82942 
1 1 1 -8  9   11 o 103.504 13.054  13.167    3.1896  12.767    4.7133  13.504    4.3324  100.808 20.072  104.087 17.885  -3.279396      26.88418 
1 1 1 -8  9   12 o 967.844 46.229  1169.56   107.706 1169.56   107.706 0.0000    0.0000  967.844 46.229  ?       ?       0.000000       46.22888 
1 1 1 -8  9   13 o 640.659 23.456  500.692   36.217  494.019   47.720  509.759   55.621  633.797 31.284  641.918 36.035  -8.121460      47.72013 
1 1 1 -8  9   14 o 321.580 16.167  125.773   12.512  129.042   15.753  120.188   20.592  325.074 20.172  312.091 27.614  12.98322       34.19705 
1 1 1 -8  9   15 o 264.952 24.190  86.562    15.303  0.0000    0.0000  86.562    15.303  ?       ?       264.952 24.190  0.000000       24.19046 
1 1 1 -8  9   16 f 343.962 16.045  144.149   13.287  141.366   18.604  147.047   18.984  339.005 22.865  345.776 22.870  -6.771484      32.33899 
1 1 1 -8  9   17 f 368.933 17.766  166.404   15.778  167.615   25.638  165.667   20.017  366.383 29.227  366.647 22.725  -0.2640991     37.02240 
1 1 1 -8  9   18 o 224.029 14.738  61.366    7.9268  61.366    7.9268  0.0000    0.0000  224.029 14.738  ?       ?       0.000000       14.73780 
1 1 1 -8  9   19 o 249.585 16.572  76.517    9.9293  74.620    14.039  78.416    14.046  244.116 24.136  250.533 23.496  -6.417053      33.68401 
1 1 1 -8  9   20 o 461.524 26.832  268.448   29.768  219.030   52.365  292.043   36.183  389.061 57.478  477.639 31.555  -88.57809      65.56985 
1 1 1 -8  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  9   22 o 150.445 12.709  27.853    4.5730  28.001    6.1185  27.665    6.8831  149.667 17.248  147.978 19.760  1.689316       26.22908 
1 1 1 -8  9   23 o 268.599 14.801  89.092    9.5611  95.235    12.754  81.212    14.446  275.605 19.291  251.813 24.054  23.79247       30.83366 
1 1 1 -8  9   24 o 259.868 21.351  85.938    13.277  85.938    13.277  0.0000    0.0000  259.868 21.351  ?       ?       0.000000       21.35050 
1 1 1 -8  9   25 o 186.478 15.689  43.492    6.9976  54.108    11.319  36.924    8.9029  204.048 23.399  168.681 22.416  35.36720       32.40369 
1 1 1 -8  9   26 o 142.192 15.790  25.489    5.3291  15.656    7.5750  35.124    7.4986  106.261 28.810  165.684 19.095  -59.42288      34.56352 
1 1 1 -8  10  1  o 972.691 54.474  1186.62   127.410 0.0000    0.0000  1186.62   127.410 ?       ?       972.691 54.474  0.000000       54.47392 
1 1 1 -8  10  2  o 298.428 13.926  107.971   10.006  115.404   12.365  93.873    17.030  308.271 16.677  276.667 25.793  31.60443       30.71513 
1 1 1 -8  10  3  o 993.283 38.129  1210.57   91.264  1347.87   129.162 1073.67   128.973 1041.31 51.538  925.494 58.014  115.8115       77.60040 
1 1 1 -8  10  4  o 1065.05 38.465  1390.81   98.744  1344.41   130.263 1453.48   151.397 1040.47 52.023  1078.07 58.387  -37.60449      78.20070 
1 1 1 -8  10  5  o 767.477 42.737  725.517   78.874  725.517   78.874  0.0000    0.0000  767.477 42.737  ?       ?       0.000000       42.73709 
1 1 1 -8  10  6  o 547.376 21.963  363.978   28.965  366.302   40.940  361.648   40.987  547.394 31.107  543.841 31.350  3.553650       44.16403 
1 1 1 -8  10  7  o 202.633 12.045  49.816    5.8659  48.857    8.1133  50.866    8.4909  200.166 16.948  204.216 17.387  -4.049698      24.28084 
1 1 1 -8  10  8  o 465.624 23.241  264.000   26.044  0.0000    0.0000  264.000   26.044  ?       ?       465.624 23.241  0.000000       23.24146 
1 1 1 -8  10  9  o 317.792 12.534  122.344   9.5975  132.162   13.856  113.287   13.307  329.786 17.465  305.173 18.143  24.61279       25.18316 
1 1 1 -8  10  10 o 363.054 13.585  159.737   11.887  182.390   17.012  138.127   16.616  387.394 18.241  336.673 20.540  50.72098       27.47011 
1 1 1 -8  10  11 o 160.725 16.298  31.625    6.2368  31.625    6.2368  0.0000    0.0000  160.725 16.298  ?       ?       0.000000       16.29807 
1 1 1 -8  10  12 o 625.375 21.530  476.323   32.458  495.310   45.888  457.310   45.918  635.101 30.013  609.743 31.298  25.35742       43.36240 
1 1 1 -8  10  13 o 533.656 19.617  346.772   25.231  353.730   33.211  337.276   38.800  537.345 25.675  522.961 30.869  14.38434       40.15089 
1 1 1 -8  10  14 o 192.182 24.021  45.842    10.903  0.0000    0.0000  45.842    10.903  ?       ?       192.182 24.021  0.000000       24.02127 
1 1 1 -8  10  15 o 320.765 19.154  125.891   14.765  124.312   20.806  127.494   20.957  316.501 27.502  320.606 27.336  -4.104462      38.77622 
1 1 1 -8  10  16 o 248.963 13.676  75.501    8.1887  77.666    11.490  73.268    11.673  251.464 19.069  243.989 19.992  7.475250       27.62773 
1 1 1 -8  10  17 o 347.102 28.628  150.992   23.777  150.992   23.777  0.0000    0.0000  347.102 28.628  ?       ?       0.000000       28.62831 
1 1 1 -8  10  18 o 202.171 10.585  49.733    5.1485  52.720    7.2456  46.686    7.3170  207.454 14.559  194.927 15.680  12.52707       21.39732 
1 1 1 -8  10  19 o 171.497 17.193  36.426    7.0225  36.781    8.0037  35.236    14.638  171.682 19.664  161.545 38.147  10.13719       42.91735 
1 1 1 -8  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  10  21 o 180.805 13.741  40.239    5.9530  42.944    9.6951  38.602    7.5423  184.043 22.273  175.849 18.020  8.193756       28.64952 
1 1 1 -8  10  22 o 218.755 12.393  58.728    6.5181  62.729    8.6761  53.543    9.8761  224.870 16.088  206.091 20.105  18.77910       25.74903 
1 1 1 -8  10  23 o 182.525 19.947  42.282    8.6471  42.282    8.6471  0.0000    0.0000  182.525 19.947  ?       ?       0.000000       19.94741 
1 1 1 -8  10  24 o 327.256 16.701  133.727   13.151  146.802   22.390  126.841   16.250  333.089 28.104  315.300 21.475  17.78851       35.37012 
1 1 1 -8  10  25 o 99.554  21.346  13.088    4.9765  11.420    6.8134  14.994    7.2860  91.835  28.105  104.337 28.241  -12.50172      39.84280 
1 1 1 -8  11  1  f 513.602 21.273  320.414   26.321  329.431   37.215  311.388   37.232  519.253 29.812  504.599 30.708  14.65402       42.79871 
1 1 1 -8  11  2  o 506.669 26.277  312.771   32.033  325.277   45.279  300.239   45.323  514.511 36.693  493.813 38.317  20.69806       53.05220 
1 1 1 -8  11  3  o 795.362 31.295  771.851   59.976  774.082   72.827  767.148   105.730 794.487 38.079  783.721 56.254  10.76605       67.93082 
1 1 1 -8  11  4  o 412.010 31.617  208.064   31.209  208.064   31.209  0.0000    0.0000  412.010 31.617  ?       ?       0.000000       31.61738 
1 1 1 -8  11  5  o 711.071 31.033  617.478   53.146  620.779   68.056  612.319   85.080  710.330 39.845  701.445 50.580  8.884277       64.38929 
1 1 1 -8  11  6  o 578.869 23.548  407.620   32.841  398.494   39.775  427.165   58.210  571.222 28.936  588.022 41.266  -16.79968      50.40029 
1 1 1 -8  11  7  o 575.883 33.773  407.145   46.750  0.0000    0.0000  407.145   46.750  ?       ?       575.883 33.773  0.000000       33.77332 
1 1 1 -8  11  8  o 726.580 24.688  643.032   43.243  668.464   61.195  617.666   61.115  737.717 34.454  708.568 35.843  29.14899       49.71733 
1 1 1 -8  11  9  o 530.255 21.513  342.152   27.483  352.330   38.999  332.111   38.736  536.015 30.259  520.161 30.986  15.85486       43.31013 
1 1 1 -8  11  10 o 331.997 21.836  134.584   17.405  134.584   17.405  0.0000    0.0000  331.997 21.836  ?       ?       0.000000       21.83611 
1 1 1 -8  11  11 o 627.621 25.162  481.347   38.049  444.975   53.648  518.160   53.972  599.045 37.280  647.743 34.639  -48.69757      50.88896 
1 1 1 -8  11  12 o 370.841 13.851  166.854   12.379  164.178   17.387  169.604   17.629  366.898 19.702  372.939 19.649  -6.040497      27.82495 
1 1 1 -8  11  13 o 465.619 23.883  265.807   26.758  0.0000    0.0000  265.807   26.758  ?       ?       465.619 23.883  0.000000       23.88349 
1 1 1 -8  11  14 o 329.897 15.053  132.465   11.957  129.687   16.719  135.374   17.108  325.039 21.425  332.112 21.452  -7.073029      30.31861 
1 1 1 -8  11  15 o 156.153 17.015  30.052    6.3107  35.493    8.6648  23.906    9.2094  168.852 21.761  136.459 28.858  32.39323       36.14275 
1 1 1 -8  11  16 o 381.652 16.689  178.044   15.340  181.432   21.655  174.632   21.733  382.939 23.537  375.446 24.104  7.493286       33.69001 
1 1 1 -8  11  17 o 123.932 24.194  19.651    6.9790  19.651    6.9790  0.0000    0.0000  123.932 24.194  ?       ?       0.000000       24.19398 
1 1 1 -8  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  11  20 o 404.623 22.874  205.730   22.253  203.585   31.525  207.862   31.417  393.847 33.472  398.469 32.953  -4.622711      46.97062 
1 1 1 -8  11  21 o 251.550 17.290  78.676    10.436  72.540    15.034  84.382    14.499  236.765 26.770  257.409 23.594  -20.64388      35.68308 
1 1 1 -8  11  22 o 315.361 16.070  123.427   12.195  130.956   16.308  113.876   18.369  321.715 21.113  296.489 25.922  25.22656       33.43219 
1 1 1 -8  11  23 o 86.112  20.014  9.6959    4.0815  7.5683    5.4268  12.467    6.1930  77.214  25.269  96.369  26.016  -19.15547      36.26824 
1 1 1 -8  11  24 o 243.539 18.439  75.016    10.761  61.014    15.181  89.157    15.256  211.308 30.651  261.245 24.474  -49.93707      39.22351 
1 1 1 -8  12  1  o 420.191 16.567  214.005   16.773  215.600   22.042  211.811   25.852  421.137 21.753  416.811 25.817  4.325317       33.75980 
1 1 1 -8  12  2  o 178.402 12.865  38.679    5.5038  41.043    9.8816  37.616    6.6269  182.526 22.929  175.613 15.799  6.912323       27.84534 
1 1 1 -8  12  3  f 370.880 29.863  168.577   26.513  168.577   26.513  0.0000    0.0000  370.880 29.863  ?       ?       0.000000       29.86275 
1 1 1 -8  12  4  o 539.978 21.800  354.318   28.361  349.659   40.080  358.991   40.138  534.557 31.192  541.753 30.815  -7.196716      43.84639 
1 1 1 -8  12  5  o 990.210 38.703  1205.76   92.346  1255.99   130.620 1155.57   130.574 1001.90 54.203  959.364 56.628  42.53955       78.38792 
1 1 1 -8  12  6  o 396.005 31.518  192.799   29.884  0.0000    0.0000  192.799   29.884  ?       ?       396.005 31.518  0.000000       31.51786 
1 1 1 -8  12  7  o 692.285 34.741  589.209   57.878  595.892   81.864  582.530   81.840  689.856 49.482  681.750 50.073  8.106873       70.39691 
1 1 1 -8  12  8  o 628.788 31.815  485.329   48.139  494.954   68.085  475.708   68.073  629.807 45.076  616.953 46.034  12.85455       64.42824 
1 1 1 -8  12  9  o 501.604 37.914  312.152   45.573  312.152   45.573  0.0000    0.0000  501.604 37.914  ?       ?       0.000000       37.91386 
1 1 1 -8  12  10 o 263.670 21.211  85.108    13.388  84.870    16.119  85.636    24.042  262.434 25.773  260.155 39.520  2.278015       47.18107 
1 1 1 -8  12  11 o 399.917 22.053  195.498   21.209  196.331   29.863  194.650   30.127  398.275 31.310  396.420 31.744  1.854919       44.58689 
1 1 1 -8  12  12 o 351.448 29.673  153.193   24.942  0.0000    0.0000  153.193   24.942  ?       ?       351.448 29.673  0.000000       29.67258 
1 1 1 -8  12  13 o 114.402 17.281  16.279    4.6241  18.818    6.4390  13.574    6.6449  122.104 22.678  103.104 26.539  18.99941       34.90842 
1 1 1 -8  12  14 o 125.051 13.481  19.205    4.0057  16.304    5.2905  23.101    6.1320  113.876 19.972  136.238 19.173  -22.36205      27.68514 
1 1 1 -8  12  15 o 139.289 14.249  23.844    4.7241  20.421    6.2362  28.452    7.2368  127.395 21.008  151.029 20.366  -23.63350      29.25924 
1 1 1 -8  12  16 o 405.137 30.300  207.531   29.421  207.531   29.421  0.0000    0.0000  405.137 30.300  ?       ?       0.000000       30.29966 
1 1 1 -8  12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  12  18 f 372.196 31.227  178.249   27.802  171.447   40.340  184.402   38.369  349.932 49.098  367.802 44.088  -17.87015      65.98778 
1 1 1 -8  12  19 o 122.478 16.719  18.787    4.8148  23.121    8.7755  16.921    5.7590  132.419 28.308  114.795 21.572  17.62388       35.59050 
1 1 1 -8  12  20 o 70.973  20.577  6.4397    3.7300  -1.7563   6.0916  11.356    4.7178  53.150  23.636  93.468  21.373  -40.31785      31.86625 
1 1 1 -8  12  21 o 191.464 12.868  45.154    5.9135  52.257    8.1359  37.200    8.6102  204.724 16.603  170.661 21.364  34.06253       27.05755 
1 1 1 -8  12  22 o 205.630 21.037  53.952    10.297  53.773    12.456  54.339    18.298  202.450 26.091  193.363 40.495  9.086746       48.17266 
1 1 1 -8  12  23 o 137.584 18.014  24.106    5.8398  20.923    8.8954  26.518    7.7418  122.750 30.222  142.036 23.390  -19.28573      38.21603 
1 1 1 -8  13  1  o 1265.92 55.078  1997.11   167.927 2007.90   267.150 1990.05   215.917 1237.59 90.028  1250.06 71.847  -12.47705      115.1829 
1 1 1 -8  13  2  f 570.580 31.955  398.455   43.842  398.455   43.842  0.0000    0.0000  570.580 31.955  ?       ?       0.000000       31.95451 
1 1 1 -8  13  3  o 659.758 33.176  533.283   52.674  568.295   74.485  498.256   74.499  676.671 45.866  632.092 49.207  44.57910       67.26776 
1 1 1 -8  13  4  o 882.897 43.622  964.839   92.693  944.032   131.027 985.683   131.148 861.570 63.438  881.430 62.026  -19.85999      88.72176 
1 1 1 -8  13  5  o 609.791 44.530  462.539   65.105  0.0000    0.0000  462.539   65.105  ?       ?       609.791 44.530  0.000000       44.53013 
1 1 1 -8  13  6  o 289.989 12.347  101.906   8.6245  115.096   12.378  89.462    12.023  307.748 16.723  270.982 18.489  36.76611       24.93008 
1 1 1 -8  13  7  o 691.778 23.454  583.005   39.115  574.298   55.299  591.723   55.335  683.304 33.625  693.802 33.132  -10.49872      47.20519 
1 1 1 -8  13  8  o 876.464 34.500  946.414   72.858  888.332   126.098 975.522   89.267  829.461 63.451  885.662 41.867  -56.20135      76.01928 
1 1 1 -8  13  9  o 368.775 20.310  165.867   18.012  165.867   18.012  0.0000    0.0000  368.775 20.310  ?       ?       0.000000       20.30956 
1 1 1 -8  13  10 o 329.429 13.431  131.706   10.660  122.164   14.767  142.089   15.404  316.306 19.431  341.340 18.764  -25.03412      27.01244 
1 1 1 -8  13  11 o 113.883 20.950  16.309    5.5479  19.159    9.6576  14.906    6.7778  122.247 32.259  108.099 26.239  14.14777       41.58289 
1 1 1 -8  13  12 o 172.799 27.187  37.637    10.968  0.0000    0.0000  37.637    10.968  ?       ?       172.799 27.187  0.000000       27.18675 
1 1 1 -8  13  13 o 135.579 19.058  22.878    6.0659  21.088    8.0356  25.250    9.2489  128.382 26.793  140.423 28.261  -12.04182      38.94315 
1 1 1 -8  13  14 o 444.918 51.787  266.351   54.587  266.351   54.587  0.0000    0.0000  444.918 51.787  ?       ?       0.000000       51.78657 
1 1 1 -8  13  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  13  16 o 231.511 19.537  66.455    10.818  81.408    20.875  60.965    12.649  249.353 35.694  220.116 24.201  29.23672       43.12471 
1 1 1 -8  13  17 o 98.446  17.272  12.242    3.9554  11.068    5.1918  13.866    6.1063  92.472  23.276  103.271 24.804  -10.79955      34.01463 
1 1 1 -8  13  18 o 259.642 25.871  85.942    16.001  0.0000    0.0000  85.942    16.001  ?       ?       259.642 25.871  0.000000       25.87086 
1 1 1 -8  13  19 o 381.150 21.919  182.847   20.084  216.067   28.601  150.530   28.210  408.097 29.223  334.911 35.425  73.18607       45.92313 
1 1 1 -8  13  20 o 160.974 17.810  32.578    6.8058  34.235    9.9084  31.098    9.3644  161.483 26.321  153.835 26.149  7.648239       37.10232 
1 1 1 -8  13  21 o 129.065 30.166  22.792    9.2300  22.792    9.2300  0.0000    0.0000  129.065 30.166  ?       ?       0.000000       30.16643 
1 1 1 -8  13  22 f 181.177 14.251  40.819    6.1833  48.639    8.7109  32.877    8.7786  195.918 18.641  158.412 23.680  37.50551       30.13649 
1 1 1 -8  14  1  o 292.819 26.464  105.162   18.507  105.162   18.507  0.0000    0.0000  292.819 26.464  ?       ?       0.000000       26.46401 
1 1 1 -8  14  2  o 1013.23 39.821  1264.90   97.220  1290.86   137.507 1238.94   137.473 1013.36 56.428  991.850 57.659  21.50946       80.67677 
1 1 1 -8  14  3  o 852.167 42.257  898.515   86.667  886.648   122.502 910.406   122.628 835.504 61.155  847.218 60.349  -11.71405      85.91808 
1 1 1 -8  14  4  o 221.297 18.650  59.806    9.8716  0.0000    0.0000  59.806    9.8716  ?       ?       221.297 18.650  0.000000       18.65033 
1 1 1 -8  14  5  o 364.493 16.197  161.285   14.217  150.759   20.030  171.973   20.183  351.207 23.763  375.459 22.368  -24.25177      32.63436 
1 1 1 -8  14  6  f 500.614 20.703  305.024   24.968  336.698   35.444  273.825   35.177  524.236 28.108  471.819 31.055  52.41727       41.88611 
1 1 1 -8  14  7  o 365.063 18.739  162.243   16.460  170.881   26.427  156.768   21.040  372.375 29.640  357.755 24.508  14.61984       38.46027 
1 1 1 -8  14  8  o 278.304 26.530  95.561    17.610  95.561    17.610  0.0000    0.0000  278.304 26.530  ?       ?       0.000000       26.53010 
1 1 1 -8  14  9  o 561.226 29.081  388.232   39.269  379.885   55.350  396.691   55.722  549.011 42.080  561.460 41.399  -12.44824      59.03068 
1 1 1 -8  14  10 o 108.994 24.335  15.117    6.2413  10.157    8.4314  21.130    9.2829  93.431  31.525  128.292 30.433  -34.86192      43.81793 
1 1 1 -8  14  11 o 146.382 43.813  27.813    16.687  0.0000    0.0000  27.813    16.687  ?       ?       146.382 43.813  0.000000       43.81332 
1 1 1 -8  14  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  14  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  14  14 o 419.612 52.783  242.715   52.291  242.715   52.291  0.0000    0.0000  419.612 52.783  ?       ?       0.000000       52.78336 
1 1 1 -8  14  15 o 240.795 13.245  70.858    7.6701  73.554    10.468  67.731    11.271  244.139 17.883  233.520 20.191  10.61914       26.97186 
1 1 1 -8  14  16 f 115.858 18.182  16.904    4.9184  19.631    6.5428  13.360    7.4582  123.796 22.729  101.249 29.018  22.54649       36.85977 
1 1 1 -8  14  17 o 226.408 25.311  65.362    13.598  0.0000    0.0000  65.362    13.598  ?       ?       226.408 25.311  0.000000       25.31069 
1 1 1 -8  14  18 f 170.793 17.565  36.452    7.1393  33.959    9.8332  39.232    10.382  161.559 26.100  174.176 25.441  -12.61656      36.44766 
1 1 1 -8  14  19 o 248.965 15.342  76.752    9.1769  61.412    14.702  86.545    11.746  215.729 28.959  262.896 18.628  -47.16663      34.43251 
1 1 1 -8  14  20 o 100.502 25.699  13.507    6.2592  13.507    6.2592  0.0000    0.0000  100.502 25.699  ?       ?       0.000000       25.69913 
1 1 1 -8  14  21 o 220.041 17.617  60.923    9.2806  62.428    13.151  59.430    13.098  218.112 25.453  212.330 26.100  5.781723       36.45660 
1 1 1 -8  15  1  o 365.574 16.356  162.199   14.399  185.512   20.457  139.310   20.270  390.236 21.800  337.451 25.060  52.78528       33.21518 
1 1 1 -8  15  2  o 951.432 41.138  1119.38   94.270  1101.61   121.032 1146.79   150.311 935.989 53.787  945.391 66.276  -9.401550      85.35606 
1 1 1 -8  15  3  f 514.878 38.634  328.449   47.673  0.0000    0.0000  328.449   47.673  ?       ?       514.878 38.634  0.000000       38.63351 
1 1 1 -8  15  4  o 125.345 18.321  19.458    5.3805  23.892    8.6133  16.620    6.8903  137.637 26.886  114.559 25.563  23.07765       37.09853 
1 1 1 -8  15  5  o 253.801 13.891  78.232    8.4789  91.388    12.156  65.768    11.832  273.773 18.501  231.589 21.405  42.18452       28.29182 
1 1 1 -8  15  6  o 489.550 26.013  293.615   30.634  310.919   43.192  276.100   43.455  500.511 35.985  470.534 38.592  29.97711       52.76590 
1 1 1 -8  15  7  o 165.025 35.740  34.963    13.826  34.963    13.826  0.0000    0.0000  165.025 35.740  ?       ?       0.000000       35.74018 
1 1 1 -8  15  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  15  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  15  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  15  11 o 692.933 28.268  597.066   47.191  616.961   66.692  577.116   66.784  694.415 39.949  670.077 41.486  24.33795       57.59373 
1 1 1 -8  15  12 o 405.118 15.451  200.374   15.084  207.774   21.163  192.733   21.504  410.425 21.433  394.752 22.660  15.67245       31.18988 
1 1 1 -8  15  13 o 288.197 27.506  104.759   18.906  104.759   18.906  0.0000    0.0000  288.197 27.506  ?       ?       0.000000       27.50597 
1 1 1 -8  15  14 o 139.271 19.723  24.350    6.4462  26.667    8.6309  21.427    9.6939  144.097 25.755  127.390 31.658  16.70703       40.81137 
1 1 1 -8  15  15 o 221.167 15.108  60.150    8.0185  59.607    10.771  60.824    12.010  218.436 20.670  219.821 22.969  -1.384705      30.90014 
1 1 1 -8  15  16 o 63.780  26.898  1.1019    7.0820  0.0000    0.0000  1.1019    7.0820  ?       ?       63.780  26.898  0.000000       26.89776 
1 1 1 -8  15  17 o 133.669 14.922  22.220    4.7334  24.825    6.2421  18.695    7.2607  140.203 18.924  119.102 25.984  21.10107       32.14458 
1 1 1 -8  15  18 o 47.492  20.119  0.3812    3.9918  3.6494    5.2161  -4.2384   6.2014  63.113  24.287  48.993  22.587  14.11957       33.16712 
1 1 1 -8  15  19 o 200.835 19.727  51.073    9.4417  51.073    9.4417  0.0000    0.0000  200.835 19.727  ?       ?       0.000000       19.72717 
1 1 1 -8  15  20 o 73.486  23.759  6.8591    4.8054  8.5516    6.4666  4.7718    7.1813  81.984  27.608  71.981  28.272  10.00266       39.51593 
1 1 1 -8  16  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  16  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  16  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  16  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  16  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -8  16  6  o 224.334 37.017  64.096    19.350  64.096    19.350  0.0000    0.0000  224.334 37.017  ?       ?       0.000000       37.01720 
1 1 1 -8  16  7  o 304.232 19.426  113.250   14.193  118.121   19.834  108.137   20.319  308.878 26.865  294.848 28.917  14.03073       39.47033 
1 1 1 -8  16  8  o 526.589 27.831  343.118   35.257  336.110   49.726  350.203   49.996  514.320 40.370  525.471 39.704  -11.15100      56.62309 
1 1 1 -8  16  9  o 246.769 20.309  74.984    11.992  0.0000    0.0000  74.984    11.992  ?       ?       246.769 20.309  0.000000       20.30892 
1 1 1 -8  16  10 o 357.534 16.532  156.223   14.232  153.178   20.070  159.303   20.183  351.734 23.775  358.857 23.425  -7.122711      33.37606 
1 1 1 -8  16  11 o 362.245 16.664  160.656   14.534  151.099   17.800  179.775   25.176  349.768 21.179  378.661 27.732  -28.89282      34.89370 
1 1 1 -8  16  12 o 82.593  29.626  7.4865    7.5062  7.4865    7.5062  0.0000    0.0000  82.593  29.626  ?       ?       0.000000       29.62621 
1 1 1 -8  16  13 o 475.067 26.462  283.839   30.230  313.448   42.571  253.721   42.936  490.925 36.172  436.854 41.197  54.07147       54.82321 
1 1 1 -8  16  14 o 181.900 16.307  40.923    7.0852  43.890    9.2731  36.762    10.982  187.040 20.892  168.449 27.987  18.59097       34.92485 
1 1 1 -8  16  15 o 271.569 21.558  92.546    14.019  0.0000    0.0000  92.546    14.019  ?       ?       271.569 21.558  0.000000       21.55848 
1 1 1 -8  16  16 o 160.468 14.425  31.864    5.5288  28.056    7.1597  37.489    8.7018  148.621 20.500  171.787 21.447  -23.16670      29.66855 
1 1 1 -8  16  17 o 128.740 17.551  20.924    5.3130  22.610    6.5501  17.682    9.0842  132.676 21.160  113.854 31.821  18.82111       38.21415 
1 1 1 -8  16  18 f 184.254 25.443  44.373    11.016  44.373    11.016  0.0000    0.0000  184.254 25.443  ?       ?       0.000000       25.44281 
1 1 1 -8  16  19 o 224.399 16.353  62.945    8.7986  66.896    11.336  56.958    13.954  229.044 20.724  206.227 28.812  22.81766       35.49154 
1 1 1 -8  17  1  o 333.961 15.808  135.488   12.710  142.851   17.900  128.000   18.049  341.983 21.794  323.369 23.276  18.61423       31.88584 
1 1 1 -8  17  2  o 336.810 23.378  138.922   18.891  0.0000    0.0000  138.922   18.891  ?       ?       336.810 23.378  0.000000       23.37780 
1 1 1 -8  17  3  o 769.593 38.843  737.964   71.935  743.172   101.711 732.753   101.753 759.889 55.832  754.136 56.294  5.753784       79.28548 
1 1 1 -8  17  4  o 233.891 18.297  66.920    10.250  70.178    14.382  63.557    14.611  238.135 25.408  226.046 27.328  12.08818       37.31482 
1 1 1 -8  17  5  o 127.535 24.333  20.561    7.2188  20.561    7.2188  0.0000    0.0000  127.535 24.333  ?       ?       0.000000       24.33295 
1 1 1 -8  17  6  o 122.806 20.272  18.882    5.8008  22.174    8.4555  15.955    7.9730  131.818 27.462  111.618 29.243  20.19938       40.11602 
1 1 1 -8  17  7  o 86.541  24.603  9.4472    5.3826  11.365    6.9765  6.6263    8.4607  95.141  28.294  83.251  31.187  11.89027       42.10874 
1 1 1 -8  17  8  o 420.376 34.194  223.378   34.404  0.0000    0.0000  223.378   34.404  ?       ?       420.376 34.194  0.000000       34.19391 
1 1 1 -8  17  9  o 146.263 15.682  26.370    5.4513  23.228    7.3226  30.277    8.1646  135.459 23.227  155.302 22.425  -19.84315      32.28554 
1 1 1 -8  17  10 o 299.241 14.056  109.313   10.127  116.699   13.395  99.462    15.470  308.097 18.088  282.797 22.853  25.29938       29.14523 
1 1 1 -8  17  11 o 323.013 23.125  130.010   17.914  130.010   17.914  0.0000    0.0000  323.013 23.125  ?       ?       0.000000       23.12526 
1 1 1 -8  17  12 o 195.949 18.342  47.635    8.5763  55.947    11.969  38.864    12.295  210.600 23.966  172.633 30.622  37.96712       38.88555 
1 1 1 -8  17  13 o 96.467  24.399  12.108    5.6853  13.058    7.8144  11.041    8.2869  100.196 29.980  94.145  31.245  6.051208       43.30245 
1 1 1 -8  17  14 o 424.842 26.744  230.261   27.292  0.0000    0.0000  230.261   27.292  ?       ?       424.842 26.744  0.000000       26.74446 
1 1 1 -8  17  15 o 238.513 14.183  70.083    8.1301  71.061    11.269  69.022    11.741  237.939 19.797  233.919 21.013  4.020477       28.87009 
1 1 1 -8  17  16 o 197.077 14.507  48.052    6.8541  44.475    8.1579  56.638    12.639  188.258 18.175  209.023 25.578  -20.76538      31.37809 
1 1 1 -8  17  17 o 251.960 38.786  89.818    22.838  89.818    22.838  0.0000    0.0000  251.960 38.786  ?       ?       0.000000       38.78627 
1 1 1 -8  17  18 o 76.173  24.097  7.4574    4.9634  6.2111    6.3581  9.4018    7.9418  74.127  27.169  86.759  30.539  -12.63245      40.87553 
1 1 1 -8  18  1  o 472.455 28.470  274.864   32.323  0.0000    0.0000  274.864   32.323  ?       ?       472.455 28.470  0.000000       28.47025 
1 1 1 -8  18  2  o 90.186  20.592  10.303    4.3848  6.9700    6.6823  12.823    5.8107  79.899  28.022  100.425 24.244  -20.52601      37.05391 
1 1 1 -8  18  3  o 288.468 13.844  101.158   9.6135  95.096    14.924  105.457   12.569  278.071 22.420  293.887 17.798  -15.81573      28.62543 
1 1 1 -8  18  4  o 219.810 21.515  59.607    11.272  59.607    11.272  0.0000    0.0000  219.810 21.515  ?       ?       0.000000       21.51543 
1 1 1 -8  18  5  o 135.706 15.976  22.704    5.1339  18.014    6.7259  29.251    7.9465  119.036 24.229  153.022 22.154  -33.98577      32.83044 
1 1 1 -8  18  6  o 157.285 13.862  30.285    5.2099  26.988    6.6893  35.369    8.3065  147.399 19.258  168.714 20.835  -21.31499      28.37207 
1 1 1 -8  18  7  o 481.958 38.369  297.828   44.276  0.0000    0.0000  297.828   44.276  ?       ?       481.958 38.369  0.000000       38.36877 
1 1 1 -8  18  8  o 214.507 18.248  56.738    9.3607  58.221    12.837  55.055    13.679  215.320 25.169  208.400 27.887  6.920319       37.56552 
1 1 1 -8  18  9  o 446.205 19.456  245.189   20.909  238.848   29.417  251.663   29.724  435.738 28.113  447.615 27.640  -11.87643      39.42531 
1 1 1 -8  18  10 o 135.978 19.254  23.185    6.1441  23.185    6.1441  0.0000    0.0000  135.978 19.254  ?       ?       0.000000       19.25370 
1 1 1 -8  18  11 o 61.234  23.889  3.0161    5.0989  1.3309    6.8072  5.1701    7.6963  63.474  26.544  76.197  29.454  -12.72338      39.65031 
1 1 1 -8  18  12 o 185.059 18.312  42.662    8.0744  48.592    11.317  36.514    11.524  195.346 24.536  166.916 29.685  28.43037       38.51250 
1 1 1 -8  18  13 o 109.425 32.466  15.985    9.1942  0.0000    0.0000  15.985    9.1942  ?       ?       109.425 32.466  0.000000       32.46600 
1 1 1 -8  18  14 o 101.748 21.152  13.420    5.0262  21.898    7.1311  5.0509    7.0854  129.824 23.622  73.295  28.280  56.52815       36.84804 
1 1 1 -8  18  15 o 71.344  23.208  6.3264    4.5808  9.2802    6.2227  2.8320    6.7681  84.905  26.996  66.187  26.948  18.71812       38.14375 
1 1 1 -8  18  16 o 98.630  33.846  12.755    9.7243  12.755    9.7243  0.0000    0.0000  98.630  33.846  ?       ?       0.000000       33.84612 
1 1 1 -8  18  17 o 268.943 19.752  91.547    12.736  92.941    17.237  89.871    18.900  265.590 27.269  258.120 30.944  7.470581       41.24505 
1 1 1 -8  19  1  o 194.342 14.213  46.070    6.6224  47.129    9.1760  44.920    9.5671  195.654 19.694  190.680 21.137  4.973679       28.88972 
1 1 1 -8  19  2  o 587.402 30.637  428.529   43.297  423.646   61.213  433.417   61.249  575.283 44.418  582.297 43.892  -7.014832      62.44567 
1 1 1 -8  19  3  o 179.761 23.461  40.296    9.9389  40.296    9.9389  0.0000    0.0000  179.761 23.461  ?       ?       0.000000       23.46056 
1 1 1 -8  19  4  o 285.806 17.640  100.005   12.113  103.807   19.332  97.548    15.542  288.164 28.146  280.850 23.126  7.313629       36.42838 
1 1 1 -8  19  5  o 124.888 22.885  19.768    6.6457  16.187    8.9300  24.213    9.9493  112.100 31.628  136.637 30.889  -24.53645      44.20964 
1 1 1 -8  19  6  o 252.017 21.392  78.677    12.893  0.0000    0.0000  78.677    12.893  ?       ?       252.017 21.392  0.000000       21.39229 
1 1 1 -8  19  7  o 355.278 14.385  154.084   12.313  159.908   17.176  147.927   17.661  360.152 19.830  345.818 21.256  14.33417       29.06986 
1 1 1 -8  19  8  o 243.809 18.715  73.446    10.932  68.704    15.011  78.801    15.952  232.795 27.222  249.639 26.892  -16.84366      38.26494 
1 1 1 -8  19  9  o 124.842 24.002  20.025    6.9715  19.471    8.2334  21.429    13.104  121.931 28.486  126.919 39.002  -4.988220      48.29679 
1 1 1 -8  19  10 o 139.992 21.224  24.829    6.9484  18.217    7.6728  54.972    16.382  117.848 27.477  203.618 34.559  -85.77041      44.15099 
1 1 1 -8  19  11 o 82.561  22.031  8.8102    4.4727  10.906    6.1059  6.3836    6.5703  91.595  26.257  76.318  27.673  15.27760       38.14734 
1 1 1 -8  19  12 o 112.165 31.821  16.922    9.0137  0.0000    0.0000  16.922    9.0137  ?       ?       112.165 31.821  0.000000       31.82092 
1 1 1 -8  19  13 o 146.212 21.716  27.383    7.4331  28.467    9.1818  25.323    12.662  147.042 26.854  134.319 37.579  12.72289       46.18733 
1 1 1 -8  19  14 o 99.183  21.381  12.831    4.9688  9.8930    6.8175  16.160    7.2570  87.580  28.298  109.712 27.464  -22.13258      39.43453 
1 1 1 -8  19  15 o 151.771 22.172  29.771    7.8843  29.771    7.8843  0.0000    0.0000  151.771 22.172  ?       ?       0.000000       22.17185 
1 1 1 -8  20  1  o 354.235 18.549  153.531   15.808  154.381   20.062  152.140   25.673  353.753 23.625  348.560 30.826  5.192047       38.83796 
1 1 1 -8  20  2  o 131.136 20.230  21.521    6.1989  21.521    6.1989  0.0000    0.0000  131.136 20.230  ?       ?       0.000000       20.22990 
1 1 1 -8  20  3  o 392.219 19.151  188.725   18.079  195.294   23.449  179.096   28.389  396.963 24.589  376.959 31.482  20.00470       39.94630 
1 1 1 -8  20  4  o 133.672 22.617  22.599    7.0387  31.631    9.3632  10.863    10.674  157.914 25.423  98.611  35.333  59.30245       43.52874 
1 1 1 -8  20  5  o 550.349 35.948  388.693   47.502  0.0000    0.0000  388.693   47.502  ?       ?       550.349 35.948  0.000000       35.94793 
1 1 1 -8  20  6  o 84.886  26.459  8.9900    6.0060  10.864    7.2780  4.9887    10.634  93.019  29.146  84.577  34.014  8.441490       44.79307 
1 1 1 -8  20  7  o 311.922 23.731  121.701   17.736  118.634   21.425  128.380   31.617  305.107 29.452  308.293 43.703  -3.185883      52.70070 
1 1 1 -8  20  8  o 360.879 15.785  159.876   13.720  156.388   17.705  165.117   21.705  354.765 20.763  362.292 24.968  -7.526520      32.47307 
1 1 1 -8  20  9  o 288.614 28.222  106.786   19.414  106.786   19.414  0.0000    0.0000  288.614 28.222  ?       ?       0.000000       28.22232 
1 1 1 -8  20  10 o 209.643 19.019  54.910    9.5215  54.150    12.698  55.887    14.391  205.130 26.242  206.722 29.685  -1.592545      39.62095 
1 1 1 -8  20  11 o 385.679 27.136  191.413   25.106  0.0000    0.0000  191.413   25.106  ?       ?       385.679 27.136  0.000000       27.13624 
1 1 1 -8  20  12 o 292.755 20.236  107.750   14.214  101.248   19.583  114.988   20.664  277.528 29.689  296.228 29.276  -18.70004      41.69584 
1 1 1 -8  20  13 o 173.392 19.742  38.142    8.1172  49.821    11.174  25.095    11.811  196.282 24.086  133.306 35.902  62.97621       43.23296 
1 1 1 -8  20  14 o 131.872 23.804  22.821    7.2997  27.379    9.2041  15.095    11.984  142.917 27.676  106.481 37.512  36.43583       46.61644 
1 1 1 -8  21  1  o 218.077 17.943  58.517    9.3635  59.105    11.443  57.326    16.289  218.143 22.030  211.207 33.026  6.935791       39.69952 
1 1 1 -8  21  2  o 172.920 27.600  38.104    11.135  38.104    11.135  0.0000    0.0000  172.920 27.600  ?       ?       0.000000       27.59954 
1 1 1 -8  21  3  o 302.060 17.724  112.105   12.869  116.854   16.207  104.002   21.169  306.974 22.015  285.702 31.196  21.27249       38.18224 
1 1 1 -8  21  4  o 222.732 19.430  61.443    10.343  64.051    19.740  60.456    12.144  219.788 38.611  219.735 23.244  0.5348206E-01  45.06716 
1 1 1 -8  21  5  o 526.079 42.785  368.831   53.872  0.0000    0.0000  368.831   53.872  ?       ?       526.079 42.785  0.000000       42.78508 
1 1 1 -8  21  6  o 179.105 14.605  39.462    6.2606  43.632    8.0788  33.192    9.9056  187.496 18.071  160.674 26.456  26.82193       32.03894 
1 1 1 -8  21  7  o 196.855 19.793  48.414    9.2793  49.078    12.223  47.510    14.256  195.660 26.562  189.947 32.238  5.712753       41.77101 
1 1 1 -8  21  8  o 128.928 29.686  22.103    9.0490  22.103    9.0490  0.0000    0.0000  128.928 29.686  ?       ?       0.000000       29.68596 
1 1 1 -8  21  9  o 88.450  22.921  10.203    4.9340  11.559    5.9599  7.2488    8.7964  93.832  25.602  83.723  31.704  10.10948       40.75082 
1 1 1 -8  21  10 f 290.619 23.798  107.549   16.551  121.921   27.989  99.820    20.525  296.236 40.169  274.666 31.523  21.57053       51.06107 
1 1 1 -8  21  11 o 177.815 23.567  40.738    9.8680  42.664    15.659  39.470    12.709  173.733 38.360  170.672 32.021  3.061554       49.96781 
1 1 1 -8  21  12 o 166.238 15.498  34.454    6.1482  28.627    9.0157  39.519    8.4061  147.038 26.366  176.316 20.107  -29.27744      33.15791 
1 1 1 -8  21  13 o 170.172 20.073  36.875    8.0882  36.424    11.019  37.402    11.910  164.862 28.729  165.893 30.872  -1.031479      42.17133 
1 1 1 -8  22  1  o 178.835 27.466  40.800    11.480  40.800    11.480  0.0000    0.0000  178.835 27.466  ?       ?       0.000000       27.46642 
1 1 1 -8  22  2  o 211.297 20.068  55.453    10.114  59.582    13.396  49.979    15.425  217.068 26.084  195.525 33.906  21.54257       42.77862 
1 1 1 -8  22  3  o 350.965 16.079  151.091   13.587  161.826   20.410  142.546   18.209  359.994 23.614  338.342 22.418  21.65125       32.56067 
1 1 1 -8  22  4  o 428.528 27.656  232.537   28.460  0.0000    0.0000  232.537   28.460  ?       ?       428.528 27.656  0.000000       27.65628 
1 1 1 -8  22  5  o 248.211 15.456  75.793    9.2160  79.743    12.698  71.395    13.397  252.654 21.007  237.904 23.638  14.75017       31.62347 
1 1 1 -8  22  6  o 226.799 19.425  64.178    10.534  68.301    14.222  59.169    15.678  231.185 25.928  212.219 31.559  18.96538       40.84380 
1 1 1 -8  22  7  o 419.987 23.341  222.574   23.573  222.574   23.573  0.0000    0.0000  419.987 23.341  ?       ?       0.000000       23.34066 
1 1 1 -8  22  8  o 119.962 25.089  18.885    7.0321  20.898    8.8138  15.360    11.665  124.757 29.694  108.536 37.075  16.22093       47.49984 
1 1 1 -8  22  9  o 110.762 25.181  16.212    6.5804  16.648    8.2891  15.469    10.821  111.027 30.152  107.795 35.703  3.232018       46.73165 
1 1 1 -8  22  10 o 84.664  31.438  8.0930    8.5606  0.0000    0.0000  8.0930    8.5606  ?       ?       84.664  31.438  0.000000       31.43831 
1 1 1 -8  22  11 o 126.773 27.806  21.631    8.2755  16.325    12.707  25.538    10.905  110.195 38.642  135.338 33.546  -25.14288      51.17152 
1 1 1 -8  23  1  o 173.815 19.819  37.723    8.1681  40.155    11.388  35.147    11.723  176.805 27.578  164.028 30.731  12.77762       41.29114 
1 1 1 -8  23  2  o 246.449 13.246  74.302    7.8521  75.961    10.958  72.551    11.257  247.669 18.459  241.677 19.458  5.992538       26.82061 
1 1 1 -8  23  3  o 144.445 33.874  28.031    11.607  0.0000    0.0000  28.031    11.607  ?       ?       144.445 33.874  0.000000       33.87368 
1 1 1 -8  23  4  o 183.526 17.310  41.865    7.5788  47.994    10.261  34.510    11.242  194.889 22.205  161.896 29.862  32.99197       37.21251 
1 1 1 -8  23  5  o 235.210 19.738  69.232    11.105  67.217    15.069  71.626    16.428  227.777 27.991  234.235 29.719  -6.458679      40.82544 
1 1 1 -8  23  6  o 177.536 19.671  39.689    8.2898  39.689    8.2898  0.0000    0.0000  177.536 19.671  ?       ?       0.000000       19.67054 
1 1 1 -8  23  7  o 259.025 20.291  84.378    12.588  82.194    16.987  87.037    18.746  250.830 28.559  256.593 30.882  -5.763336      42.06325 
1 1 1 -8  23  8  o 260.012 20.223  85.277    12.595  88.046    16.995  81.903    18.760  259.602 27.535  246.939 32.236  12.66277       42.39544 
1 1 1 -8  23  9  o 170.573 29.057  38.890    11.537  0.0000    0.0000  38.890    11.537  ?       ?       170.573 29.057  0.000000       29.05742 
1 1 1 -8  24  1  o 149.451 17.521  27.872    6.2020  26.227    8.5870  29.667    8.9673  142.244 25.961  151.709 25.379  -9.464722      36.30539 
1 1 1 -8  24  2  o 350.833 25.154  156.097   21.164  0.0000    0.0000  156.097   21.164  ?       ?       350.833 25.154  0.000000       25.15394 
1 1 1 -8  24  3  o 342.578 19.528  146.312   16.084  139.197   20.371  158.090   26.211  330.287 25.750  347.507 31.586  -17.22003      40.75275 
1 1 1 -8  24  4  o 220.343 19.760  60.921    10.400  66.543    14.425  54.835    15.008  226.864 26.857  203.130 31.634  23.73434       41.49724 
1 1 1 -8  24  5  o 457.812 39.766  289.144   43.517  289.144   43.517  0.0000    0.0000  457.812 39.766  ?       ?       0.000000       39.76623 
1 1 1 -8  24  6  o 317.327 21.327  127.300   16.244  126.882   22.593  127.747   23.372  309.584 30.629  309.689 31.706  -0.1048889     44.08435 
1 1 1 -8  24  7  o 303.278 18.904  115.351   13.772  106.334   17.180  131.567   23.038  287.132 25.033  314.685 30.715  -27.55310      39.62418 
1 1 1 -8  25  1  o 73.356  30.081  3.2405    8.5080  0.0000    0.0000  3.2405    8.5080  ?       ?       73.356  30.081  0.000000       30.08054 
1 1 1 -8  25  2  o 365.533 22.733  168.793   19.962  150.819   28.034  187.279   28.431  335.354 35.148  377.613 31.472  -42.25934      47.17893 
1 1 1 -8  25  3  o 321.525 16.860  128.241   13.042  126.969   18.046  129.632   18.869  315.729 23.851  318.416 24.740  -2.686646      34.36468 
1 1 1 -8  25  4  o 185.645 23.140  44.270    10.147  44.270    10.147  0.0000    0.0000  185.645 23.140  ?       ?       0.000000       23.13975 
1 1 1 -8  25  5  o 270.113 15.837  90.520    10.282  85.481    14.327  95.871    14.766  258.509 23.203  274.323 22.492  -15.81412      32.31555 
1 1 1 -8  26  1  o 80.426  25.492  8.2433    5.5522  11.376    7.3326  4.0336    8.5003  93.238  29.261  74.718  30.281  18.52050       42.10877 
1 1 1 -8  26  2  o 324.656 21.751  133.464   16.950  127.449   23.872  139.582   24.072  308.580 32.532  324.354 31.123  -15.77451      45.02185 
1 1 1 -8  26  3  o 150.211 25.336  29.570    8.8614  29.570    8.8614  0.0000    0.0000  150.211 25.336  ?       ?       0.000000       25.33598 
1 1 1 -7  -29 5  o 173.760 32.916  42.362    13.303  42.362    13.303  0.0000    0.0000  173.760 32.916  ?       ?       0.000000       32.91633 
1 1 1 -7  -29 6  o 87.867  30.350  10.018    7.8230  8.6657    8.6391  16.181    18.439  85.121  31.587  112.121 44.893  -27.00024      54.89154 
1 1 1 -7  -29 7  o 128.468 30.951  23.124    9.4852  22.854    10.926  23.952    19.112  125.801 34.800  125.633 46.911  0.1672211      58.40986 
1 1 1 -7  -29 8  o 190.123 49.802  59.417    23.127  0.0000    0.0000  59.417    23.127  ?       ?       190.123 49.802  0.000000       49.80187 
1 1 1 -7  -29 9  o 344.441 19.948  150.920   16.517  134.519   21.743  173.297   25.397  316.599 28.760  358.510 29.606  -41.91147      41.27570 
1 1 1 -7  -29 10 o 70.329  30.974  -0.3223   10.219  -17.1956  12.257  38.138    18.505  57.817  28.059  154.441 46.118  -96.62306      53.98303 
1 1 1 -7  -29 11 o 57.637  26.992  -7.3317   9.4105  -14.3243  11.096  10.582    17.760  56.383  27.201  102.928 42.947  -46.54434      50.83614 
1 1 1 -7  -29 12 o 250.998 26.850  83.715    16.018  83.715    16.018  0.0000    0.0000  250.998 26.850  ?       ?       0.000000       26.85024 
1 1 1 -7  -29 13 o 100.616 35.401  13.692    10.671  23.146    12.941  -6.3908   18.861  124.910 38.824  84.781  39.194  40.12923       55.16808 
1 1 1 -7  -29 14 o 83.772  32.532  7.5867    9.4215  -2.6360   11.832  25.298    15.574  71.644  32.315  128.556 42.839  -56.91163      53.66022 
1 1 1 -7  -29 15 o 111.879 47.848  13.167    22.954  0.0000    24.571  103.490   64.353  100.317 45.766  182.943 79.195  -82.62649      91.46725 
1 1 1 -7  -29 16 o 84.434  33.747  7.1151    10.400  6.9655    12.597  7.4354    18.432  88.401  36.463  98.913  42.599  -10.51229      56.07316 
1 1 1 -7  -29 17 o 96.992  35.889  12.259    11.138  10.436    13.550  16.057    19.556  96.157  38.490  111.983 45.726  -15.82697      59.76904 
1 1 1 -7  -29 18 o 110.614 37.835  17.736    12.149  17.736    12.149  0.0000    0.0000  110.614 37.835  ?       ?       0.000000       37.83547 
1 1 1 -7  -29 19 o 163.239 37.620  39.683    14.521  25.318    19.053  59.591    22.430  126.226 46.896  189.015 48.815  -62.78918      67.69135 
1 1 1 -7  -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -28 2  o 177.271 24.524  41.392    10.215  44.210    12.666  36.148    17.277  179.588 30.289  151.873 44.358  27.71486       53.71233 
1 1 1 -7  -28 3  o 76.965  28.542  6.7529    7.0516  3.3374    8.1791  16.643    13.918  71.114  29.362  109.917 40.213  -38.80322      49.79116 
1 1 1 -7  -28 4  o 199.341 30.708  54.312    14.305  54.312    14.305  0.0000    0.0000  199.341 30.708  ?       ?       0.000000       30.70792 
1 1 1 -7  -28 5  o 175.458 26.662  40.977    10.939  35.741    13.047  53.368    20.071  158.490 35.031  185.866 45.176  -27.37585      57.16692 
1 1 1 -7  -28 6  o 89.804  30.068  10.523    7.6708  14.712    9.0046  -0.5595   14.646  103.489 32.418  82.514  36.674  20.97417       48.94829 
1 1 1 -7  -28 7  o 97.589  39.959  9.0067    14.986  0.0000    0.0000  9.0067    14.986  ?       ?       97.589  39.959  0.000000       39.95909 
1 1 1 -7  -28 8  o 101.134 30.608  13.925    8.1109  13.656    9.5727  14.608    15.271  100.788 33.586  108.145 41.573  -7.357246      53.44445 
1 1 1 -7  -28 9  o 219.590 23.553  62.339    12.291  61.324    16.335  63.663    18.661  211.325 33.104  211.571 37.928  -0.2463074     50.34293 
1 1 1 -7  -28 10 o 151.837 29.588  31.283    10.456  41.333    13.554  16.513    16.432  172.448 33.766  112.988 43.202  59.45945       54.83150 
1 1 1 -7  -28 11 o 115.695 34.402  18.767    10.314  18.767    10.314  0.0000    0.0000  115.695 34.402  ?       ?       0.000000       34.40162 
1 1 1 -7  -28 12 o 276.684 20.645  97.211    13.691  96.476    18.706  98.058    20.093  269.143 29.258  269.433 31.483  -0.2902527     42.97918 
1 1 1 -7  -28 13 o 225.109 24.605  65.888    13.155  60.038    15.989  78.143    23.142  209.292 32.714  229.716 43.316  -20.42471      54.28158 
1 1 1 -7  -28 14 o 100.256 42.743  7.1927    18.215  0.0000    0.0000  7.1927    18.215  ?       ?       100.256 42.743  0.000000       42.74311 
1 1 1 -7  -28 15 o 92.488  34.188  10.396    10.103  9.3598    11.985  12.940    18.780  93.116  36.537  109.091 44.708  -15.97546      57.73864 
1 1 1 -7  -28 16 o 90.722  34.388  9.5567    10.355  11.469    13.510  6.8338    16.122  99.537  38.870  95.839  40.509  3.698402       56.14196 
1 1 1 -7  -28 17 o 97.917  37.504  11.517    12.398  11.517    12.398  0.0000    0.0000  97.917  37.504  ?       ?       0.000000       37.50389 
1 1 1 -7  -28 18 o 63.669  29.803  -8.3503   11.450  -8.9828   14.384  -7.2564   18.917  71.795  33.541  84.475  39.123  -12.68041      51.53236 
1 1 1 -7  -28 19 o 145.678 30.148  29.341    10.254  30.813    13.739  27.491    15.405  143.900 38.707  133.943 42.463  9.956345       57.45716 
1 1 1 -7  -28 20 o 102.804 41.890  11.974    16.371  0.0000    0.0000  11.974    16.371  ?       ?       102.804 41.890  0.000000       41.88966 
1 1 1 -7  -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -27 1  o 169.228 24.085  37.518    9.5627  42.741    11.693  26.973    16.616  178.444 28.069  133.094 44.246  45.35025       52.39808 
1 1 1 -7  -27 2  o 246.469 16.862  75.990    9.9732  63.314    12.807  95.522    15.897  220.650 24.451  271.389 24.528  -50.73869      34.63351 
1 1 1 -7  -27 3  o 58.931  26.425  -2.3586   7.7824  -2.3586   7.7824  0.0000    0.0000  58.931  26.425  ?       ?       0.000000       26.42464 
1 1 1 -7  -27 4  o 53.919  24.974  -5.3817   7.7112  -13.9190  8.7133  25.463    16.562  48.248  23.470  131.478 44.183  -83.22993      50.02979 
1 1 1 -7  -27 5  o 91.970  29.897  11.071    7.6026  10.565    8.9693  12.361    14.329  91.913  32.446  103.416 40.131  -11.50298      51.60642 
1 1 1 -7  -27 6  o 107.534 43.298  12.323    17.254  0.0000    0.0000  12.323    17.254  ?       ?       107.534 43.298  0.000000       43.29820 
1 1 1 -7  -27 7  o 191.970 37.893  51.942    16.938  32.491    31.239  60.043    20.159  146.468 58.504  203.157 42.471  -56.68974      72.29453 
1 1 1 -7  -27 8  o 223.053 21.295  63.185    11.329  71.006    13.335  42.899    21.476  235.146 23.817  166.127 49.700  69.01888       55.11177 
1 1 1 -7  -27 9  o 367.465 26.307  174.491   23.184  177.382   30.330  170.428   35.958  361.379 35.210  343.480 44.400  17.89954       56.66616 
1 1 1 -7  -27 10 f 225.524 26.267  66.095    14.034  66.095    14.034  0.0000    0.0000  225.524 26.267  ?       ?       0.000000       26.26658 
1 1 1 -7  -27 11 o 154.529 31.507  32.406    11.355  29.499    13.942  38.135    19.571  143.608 39.147  158.570 47.446  -14.96193      61.51101 
1 1 1 -7  -27 12 o 308.514 20.525  119.945   15.200  128.514   18.307  100.925   27.274  316.900 24.110  263.791 44.402  53.10843       50.52504 
1 1 1 -7  -27 13 o 362.546 32.568  175.725   28.202  0.0000    0.0000  175.725   28.202  ?       ?       362.546 32.568  0.000000       32.56762 
1 1 1 -7  -27 14 o 355.186 21.390  159.559   18.257  147.096   23.200  179.828   29.587  334.703 28.997  364.963 33.969  -30.25983      44.66240 
1 1 1 -7  -27 15 o 399.522 28.193  208.691   27.019  221.256   35.613  191.650   41.475  400.296 37.279  356.281 49.558  44.01456       62.01381 
1 1 1 -7  -27 16 o 223.836 29.213  66.543    15.410  66.543    15.410  0.0000    0.0000  223.836 29.213  ?       ?       0.000000       29.21315 
1 1 1 -7  -27 17 f 90.554  35.417  8.5459    11.230  13.001    14.331  1.4586    18.076  104.454 40.242  93.227  41.122  11.22662       57.53624 
1 1 1 -7  -27 18 o 74.399  31.590  2.2365    9.8793  1.0135    12.890  3.9779    15.381  80.619  35.165  90.724  38.991  -10.10461      52.50595 
1 1 1 -7  -27 19 o 123.166 41.410  22.079    14.549  0.0000    0.0000  22.079    14.549  ?       ?       123.166 41.410  0.000000       41.41045 
1 1 1 -7  -27 20 o 162.554 30.043  36.089    11.356  40.150    14.420  29.457    18.426  167.113 36.744  137.588 46.603  29.52556       59.34630 
1 1 1 -7  -27 21 o 58.167  27.423  -8.7965   10.000  -19.3393  14.613  0.4894    13.715  63.451  30.756  81.218  35.822  -17.76683      47.21405 
1 1 1 -7  -27 22 o 83.057  34.525  5.2275    11.415  -5.0779   15.976  15.976    16.315  79.597  36.534  109.931 42.777  -30.33393      56.25502 
1 1 1 -7  -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -26 1  o 293.103 16.576  106.927   11.682  117.959   15.952  94.168    17.154  304.589 21.837  268.560 26.816  36.02896       34.58263 
1 1 1 -7  -26 2  o 156.142 18.374  30.779    6.7939  35.516    8.0350  18.898    12.725  167.085 20.337  116.830 38.717  50.25516       43.73332 
1 1 1 -7  -26 3  o 299.200 22.532  113.760   16.156  118.748   16.981  66.155    52.461  305.254 23.217  182.080 74.683  123.1739       78.20860 
1 1 1 -7  -26 4  o 231.610 19.720  67.450    10.922  62.373    12.918  80.173    20.452  220.180 24.729  242.201 36.076  -22.02075      43.73769 
1 1 1 -7  -26 5  f 200.632 45.110  58.694    21.318  0.0000    0.0000  58.694    21.318  ?       ?       200.632 45.110  0.000000       45.11046 
1 1 1 -7  -26 6  o 96.746  39.134  8.0914    14.166  -4.5109   25.773  13.548    16.958  103.830 47.175  110.963 43.486  -7.133369      64.15986 
1 1 1 -7  -26 7  o 306.448 18.747  117.007   13.804  114.773   18.225  120.014   21.141  299.634 25.433  303.825 29.181  -4.190521      38.70882 
1 1 1 -7  -26 8  o 66.361  28.454  0.5015    8.1552  -0.7798   10.059  2.9595    13.932  70.729  30.953  87.921  37.430  -17.19224      48.57012 
1 1 1 -7  -26 9  o 137.187 31.415  25.332    10.180  25.332    10.180  0.0000    0.0000  137.187 31.415  ?       ?       0.000000       31.41501 
1 1 1 -7  -26 10 o 87.561  31.918  8.7031    8.7570  4.6411    10.972  15.832    14.535  83.389  34.173  112.851 41.124  -29.46124      53.46921 
1 1 1 -7  -26 11 o 61.531  27.212  -1.6800   7.9648  -6.7779   9.6044  9.5467    14.253  60.234  27.889  99.964  39.652  -39.72933      48.47773 
1 1 1 -7  -26 12 o 113.662 44.386  14.290    17.615  0.0000    0.0000  14.290    17.615  ?       ?       113.662 44.386  0.000000       44.38568 
1 1 1 -7  -26 13 o 252.762 22.278  80.720    13.456  85.727    16.122  69.220    24.431  258.388 26.206  217.462 47.837  40.92690       54.54431 
1 1 1 -7  -26 14 o 100.776 36.446  12.271    11.387  13.275    13.761  10.091    20.282  106.279 39.781  110.812 46.038  -4.532684      60.84440 
1 1 1 -7  -26 15 o 139.342 36.995  27.035    12.652  27.035    12.652  0.0000    0.0000  139.342 36.995  ?       ?       0.000000       36.99527 
1 1 1 -7  -26 16 o 122.777 37.892  20.843    12.352  32.236    15.114  -2.0704   21.435  150.275 40.675  97.782  43.849  52.49343       59.80976 
1 1 1 -7  -26 17 o 308.576 22.225  120.550   16.446  127.299   19.638  104.705   30.091  314.410 26.107  265.715 48.702  48.69525       55.25791 
1 1 1 -7  -26 18 o 408.483 33.916  224.150   33.146  0.0000    0.0000  224.150   33.146  ?       ?       408.483 33.916  0.000000       33.91608 
1 1 1 -7  -26 19 o 183.829 27.287  44.497    11.743  44.830    14.905  43.953    19.069  179.553 35.641  170.977 45.429  8.576294       57.74158 
1 1 1 -7  -26 20 o 153.252 28.494  31.491    10.154  30.622    13.884  32.490    14.890  145.552 38.804  149.071 40.381  -3.519211      56.00361 
1 1 1 -7  -26 21 f 99.628  37.313  12.205    12.110  21.074    15.621  -1.1522   19.170  121.454 42.824  92.031  41.353  29.42324       59.53112 
1 1 1 -7  -26 22 o 183.826 34.862  47.564    14.906  47.564    14.906  0.0000    0.0000  183.826 34.862  ?       ?       0.000000       34.86220 
1 1 1 -7  -26 23 o 227.393 26.201  68.360    14.121  52.504    18.243  92.059    22.304  187.187 41.462  253.568 37.570  -66.38126      55.95189 
1 1 1 -7  -26 24 o 279.112 25.358  102.556   16.901  87.939    19.772  142.214   32.567  250.911 33.474  303.178 45.930  -52.26768      56.83396 
1 1 1 -7  -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -25 1  o 66.780  24.363  4.7899    5.1033  10.546    6.4834  -4.5858   8.2742  89.996  27.392  57.842  26.453  32.15361       38.07941 
1 1 1 -7  -25 2  o 351.425 23.997  156.659   20.237  156.659   20.237  0.0000    0.0000  351.425 23.997  ?       ?       0.000000       23.99685 
1 1 1 -7  -25 3  o 67.557  25.598  4.3967    5.7364  1.4542    6.8721  11.159    10.418  63.633  26.645  96.890  34.884  -33.25719      43.89553 
1 1 1 -7  -25 4  f 278.531 24.872  98.601    16.549  87.899    24.090  108.167   22.774  252.580 40.903  286.144 33.607  -33.56462      52.93819 
1 1 1 -7  -25 5  o 313.512 18.965  122.104   14.287  125.708   23.768  120.064   17.878  310.117 32.215  308.150 24.226  1.967072       40.30721 
1 1 1 -7  -25 6  o 234.839 18.226  68.485    10.253  62.373    12.685  79.999    17.410  221.749 24.081  248.565 29.593  -26.81529      38.15315 
1 1 1 -7  -25 7  o 137.081 30.016  24.882    9.6577  33.009    11.776  8.1844    16.880  157.563 32.049  103.524 42.401  54.03971       53.15052 
1 1 1 -7  -25 8  o 221.169 24.636  62.086    12.932  62.086    12.932  0.0000    0.0000  221.169 24.636  ?       ?       0.000000       24.63644 
1 1 1 -7  -25 9  o 340.875 25.310  146.875   20.680  140.210   26.980  156.369   32.202  326.669 34.742  340.912 39.878  -14.24298      52.88879 
1 1 1 -7  -25 10 o 134.124 28.416  23.625    8.9148  21.041    10.513  30.236    16.819  125.188 33.940  147.144 43.972  -21.95676      55.54712 
1 1 1 -7  -25 11 o 152.427 47.790  32.911    19.564  0.0000    0.0000  32.911    19.564  ?       ?       152.427 47.790  0.000000       47.79037 
1 1 1 -7  -25 12 o 56.987  26.440  -6.7062   8.6990  -14.1785  10.410  10.584    15.836  55.387  26.625  105.726 41.841  -50.33823      49.59404 
1 1 1 -7  -25 13 o 224.786 25.321  64.311    13.502  67.025    18.367  61.119    19.918  224.542 35.024  211.037 40.567  13.50529       53.59410 
1 1 1 -7  -25 14 o 333.507 27.634  142.112   22.050  142.112   22.050  0.0000    0.0000  333.507 27.634  ?       ?       0.000000       27.63374 
1 1 1 -7  -25 15 o 346.003 37.170  159.860   30.563  178.020   58.609  153.076   35.819  318.916 77.001  330.343 46.173  -11.42657      89.78363 
1 1 1 -7  -25 16 o 258.161 19.771  83.191    12.229  84.297    16.603  81.879    18.078  256.175 27.264  250.587 30.511  5.588684       40.91748 
1 1 1 -7  -25 17 o 204.893 43.602  59.519    20.905  0.0000    0.0000  59.519    20.905  ?       ?       204.893 43.602  0.000000       43.60204 
1 1 1 -7  -25 18 o 100.181 34.688  12.586    10.222  1.4030    15.362  21.471    13.693  89.129  38.638  125.030 40.078  -35.90147      55.66999 
1 1 1 -7  -25 19 o 111.957 35.168  16.881    10.589  16.066    13.270  18.308    17.570  111.597 39.459  120.185 44.958  -8.587814      59.81849 
1 1 1 -7  -25 20 o 301.016 38.712  125.144   27.482  66.885    40.714  173.909   37.249  190.809 68.927  347.505 45.490  -156.6968      82.58499 
1 1 1 -7  -25 21 f 322.815 28.598  136.403   22.058  136.403   22.058  0.0000    0.0000  322.815 28.598  ?       ?       0.000000       28.59808 
1 1 1 -7  -25 22 o 132.274 35.079  24.622    11.384  28.630    14.776  18.771    17.855  139.877 41.069  119.095 45.153  20.78193       61.03653 
1 1 1 -7  -25 23 o 59.763  28.024  -8.3028   10.199  -11.2644  11.968  -0.4445   19.495  62.650  29.675  93.431  41.864  -30.78100      51.31482 
1 1 1 -7  -25 24 o 359.280 34.852  179.387   29.851  0.0000    0.0000  179.387   29.851  ?       ?       359.280 34.852  0.000000       34.85192 
1 1 1 -7  -25 25 f 177.741 30.349  43.368    12.556  35.759    16.522  53.771    19.318  151.925 43.075  187.015 43.594  -35.09010      61.28559 
1 1 1 -7  -25 26 f 242.090 24.411  77.048    14.073  76.184    16.374  79.489    27.526  236.632 29.286  215.206 53.269  21.42586       60.78883 
1 1 1 -7  -25 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -25 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -25 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -24 1  o 315.889 22.996  125.523   17.417  125.523   17.417  0.0000    0.0000  315.889 22.996  ?       ?       0.000000       22.99552 
1 1 1 -7  -24 2  o 301.209 17.927  112.242   12.978  120.174   15.988  96.920    22.220  310.090 21.489  270.943 34.770  39.14740       40.87458 
1 1 1 -7  -24 3  o 144.559 26.407  27.061    8.8767  35.451    12.086  17.234    13.080  163.854 31.698  115.888 39.265  47.96544       50.46283 
1 1 1 -7  -24 4  o 41.480  19.764  -6.8584   5.4657  -15.7868  14.541  -5.3894   5.8982  68.343  32.470  45.992  21.483  22.35136       38.93341 
1 1 1 -7  -24 5  o 321.483 19.064  127.874   14.730  136.917   17.649  107.114   26.741  331.281 22.195  282.499 40.354  48.78189       46.05537 
1 1 1 -7  -24 6  o 356.307 23.478  158.779   20.083  131.332   26.300  197.169   31.105  317.284 34.911  390.594 33.303  -73.31021      48.24771 
1 1 1 -7  -24 7  o 285.073 19.606  100.690   13.411  100.690   13.411  0.0000    0.0000  285.073 19.606  ?       ?       0.000000       19.60560 
1 1 1 -7  -24 8  o 485.426 21.784  292.583   25.465  297.047   35.425  287.808   36.631  482.718 30.554  473.728 32.220  8.990173       44.40369 
1 1 1 -7  -24 9  o 206.474 19.216  52.945    9.4688  53.093    11.757  52.671    15.973  205.115 24.209  200.132 34.292  4.982819       41.97617 
1 1 1 -7  -24 10 o 397.764 31.800  202.794   30.283  0.0000    0.0000  202.794   30.283  ?       ?       397.764 31.800  0.000000       31.79992 
1 1 1 -7  -24 11 o 288.427 28.064  105.688   19.295  121.769   46.042  102.262   21.251  278.269 68.902  281.721 31.800  -3.452454      75.88659 
1 1 1 -7  -24 12 o 395.181 28.074  197.773   26.610  166.091   35.215  239.944   40.628  351.782 42.312  425.593 40.011  -73.81067      58.23402 
1 1 1 -7  -24 13 o 281.066 26.894  100.116   18.027  100.116   18.027  0.0000    0.0000  281.066 26.894  ?       ?       0.000000       26.89352 
1 1 1 -7  -24 14 o 160.411 27.538  33.237    10.281  29.783    12.897  39.256    17.025  148.659 36.264  168.686 41.975  -20.02696      55.47043 
1 1 1 -7  -24 15 o 142.072 30.796  26.641    10.258  31.543    15.590  22.899    13.622  151.254 41.464  130.372 39.708  20.88144       57.41098 
1 1 1 -7  -24 16 o 413.426 26.053  215.881   25.871  204.083   33.479  233.369   40.760  394.562 35.526  416.738 41.045  -22.17596      54.28469 
1 1 1 -7  -24 17 o 344.228 27.481  150.910   22.649  107.024   39.027  173.196   27.811  262.208 62.532  365.744 31.812  -103.5358      70.15864 
1 1 1 -7  -24 18 o 206.579 25.822  54.577    12.598  55.086    14.905  53.306    23.571  205.082 31.076  190.562 50.450  14.52025       59.25288 
1 1 1 -7  -24 19 o 274.146 23.685  95.019    15.523  81.168    21.020  111.633   23.021  245.808 36.529  291.156 33.352  -45.34828      49.46416 
1 1 1 -7  -24 20 o 129.642 38.521  23.205    12.936  23.205    12.936  0.0000    0.0000  129.642 38.521  ?       ?       0.000000       38.52092 
1 1 1 -7  -24 21 o 150.326 29.210  30.008    10.219  17.875    12.453  55.023    17.881  115.465 38.302  199.200 38.574  -83.73490      54.35981 
1 1 1 -7  -24 22 o 149.867 35.853  31.231    12.798  29.048    15.453  35.999    22.835  141.977 42.081  153.551 51.881  -11.57452      66.80104 
1 1 1 -7  -24 23 o 336.052 33.914  152.464   27.139  0.0000    0.0000  152.464   27.139  ?       ?       336.052 33.914  0.000000       33.91422 
1 1 1 -7  -24 24 o 227.359 27.042  67.913    14.553  64.232    19.077  73.036    22.507  212.625 38.584  222.732 43.417  -10.10674      58.08451 
1 1 1 -7  -24 25 o 216.784 27.536  62.399    14.087  69.790    16.985  46.106    25.216  225.984 32.028  164.408 54.502  61.57541       63.21542 
1 1 1 -7  -24 26 o 253.264 28.767  86.204    17.278  86.204    17.278  0.0000    0.0000  253.264 28.767  ?       ?       0.000000       28.76748 
1 1 1 -7  -24 27 o 93.275  32.327  11.600    8.8788  16.603    13.647  7.9274    11.692  108.836 39.819  88.505  35.640  20.33055       53.43900 
1 1 1 -7  -24 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -24 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -24 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -23 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -23 2  o 161.462 17.892  32.402    6.8576  37.217    9.2420  26.504    10.229  171.721 22.860  142.005 30.731  29.71661       38.30096 
1 1 1 -7  -23 3  o 239.001 35.878  74.965    20.063  0.0000    0.0000  74.965    20.063  ?       ?       239.001 35.878  0.000000       35.87762 
1 1 1 -7  -23 4  o 166.772 29.434  35.956    11.418  27.091    19.911  40.300    13.937  143.166 48.445  174.967 34.220  -31.80104      59.31213 
1 1 1 -7  -23 5  o 119.519 21.885  18.164    6.0823  18.654    8.1525  17.550    9.1343  119.644 28.611  115.826 31.733  3.818062       42.72668 
1 1 1 -7  -23 6  o 270.126 28.195  92.267    18.117  92.267    18.117  0.0000    0.0000  270.126 28.195  ?       ?       0.000000       28.19542 
1 1 1 -7  -23 7  o 420.140 23.356  219.056   23.597  196.475   33.094  242.410   33.655  390.946 35.448  436.828 32.138  -45.88184      47.84735 
1 1 1 -7  -23 8  o 380.465 24.266  180.055   22.173  183.228   29.380  175.857   33.797  379.522 32.374  367.858 38.632  11.66382       50.40334 
1 1 1 -7  -23 9  o 198.371 35.246  51.383    16.261  0.0000    0.0000  51.383    16.261  ?       ?       198.371 35.246  0.000000       35.24569 
1 1 1 -7  -23 10 o 129.598 33.771  22.079    10.671  18.770    12.839  29.472    19.190  121.121 38.807  148.673 47.423  -27.55238      61.27716 
1 1 1 -7  -23 11 o 190.160 25.140  45.594    11.259  46.737    13.461  42.934    20.545  190.840 30.221  176.710 47.246  14.13046       56.08447 
1 1 1 -7  -23 12 o 290.092 31.320  107.187   21.588  107.187   21.588  0.0000    0.0000  290.092 31.320  ?       ?       0.000000       31.32015 
1 1 1 -7  -23 13 o 215.723 26.582  58.815    13.552  63.791    14.086  -3.0336   49.662  224.824 26.458  146.664 66.173  78.15961       71.26593 
1 1 1 -7  -23 14 o 363.574 24.090  164.716   21.026  165.715   31.641  163.926   28.136  357.132 37.245  357.927 32.929  -0.7947998     49.71414 
1 1 1 -7  -23 15 o 470.254 27.946  278.370   31.584  258.542   41.942  304.343   48.002  444.182 39.524  479.900 41.849  -35.71808      57.56300 
1 1 1 -7  -23 16 o 86.836  38.819  -4.3776   16.658  0.0000    0.0000  -4.3776   16.658  ?       ?       86.836  38.819  0.000000       38.81912 
1 1 1 -7  -23 17 o 227.086 24.008  64.910    12.963  62.761    15.329  70.305    24.290  221.021 29.461  225.066 46.250  -4.044693      54.83600 
1 1 1 -7  -23 18 o 304.016 19.568  114.569   14.286  101.562   18.266  135.061   22.927  282.783 27.086  324.961 29.546  -42.17834      40.08221 
1 1 1 -7  -23 19 o 190.275 39.570  49.414    17.584  49.414    17.584  0.0000    0.0000  190.275 39.570  ?       ?       0.000000       39.56974 
1 1 1 -7  -23 20 o 232.780 21.120  67.875    11.740  64.309    14.754  74.031    19.385  223.548 27.945  236.133 35.067  -12.58443      44.84037 
1 1 1 -7  -23 21 o 284.784 28.955  104.682   19.631  76.191    24.862  151.864   31.993  231.393 46.123  333.870 40.520  -102.4766      61.39435 
1 1 1 -7  -23 22 o 294.322 34.158  115.155   23.821  0.0000    0.0000  115.155   23.821  ?       ?       294.322 34.158  0.000000       34.15847 
1 1 1 -7  -23 23 o 351.328 25.640  158.001   21.598  128.410   26.433  217.447   37.464  308.018 36.238  397.623 39.551  -89.60492      53.64243 
1 1 1 -7  -23 24 o 207.659 29.716  57.142    14.473  62.261    18.116  48.106    24.066  212.263 36.677  174.509 52.703  37.75333       64.20879 
1 1 1 -7  -23 25 o 159.059 34.347  35.204    12.803  35.204    12.803  0.0000    0.0000  159.059 34.347  ?       ?       0.000000       34.34660 
1 1 1 -7  -23 26 o 203.853 36.853  58.885    17.470  54.819    17.886  143.163   81.434  194.449 39.451  205.598 89.044  -11.14940      97.39253 
1 1 1 -7  -23 27 o 131.174 34.809  24.760    11.205  18.710    14.288  34.425    18.058  114.539 40.899  147.320 45.872  -32.78072      61.45704 
1 1 1 -7  -23 28 o 228.488 24.555  68.718    13.333  63.875    15.608  81.794    25.644  215.225 30.925  224.854 48.655  -9.629120      57.65112 
1 1 1 -7  -23 29 o 141.514 43.257  32.140    16.146  -20.2289  51.755  37.787    16.994  114.126 55.880  153.163 43.772  -39.03703      70.98273 
1 1 1 -7  -23 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -23 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -22 1  o 292.673 16.156  105.005   11.371  107.786   15.761  101.986   16.422  294.514 22.333  285.796 24.023  8.717743       32.80074 
1 1 1 -7  -22 2  o 117.424 34.897  17.890    10.616  0.0000    0.0000  17.890    10.616  ?       ?       117.424 34.897  0.000000       34.89687 
1 1 1 -7  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -22 4  f 280.833 16.485  96.567    11.128  98.760    13.452  91.814    19.806  283.138 19.804  269.024 31.064  14.11377       36.84003 
1 1 1 -7  -22 5  o 194.805 26.585  47.851    12.177  47.851    12.177  0.0000    0.0000  194.805 26.585  ?       ?       0.000000       26.58544 
1 1 1 -7  -22 6  o 112.425 20.673  15.970    5.4045  14.591    6.7325  18.469    9.0630  106.505 26.334  119.347 31.133  -12.84276      40.77687 
1 1 1 -7  -22 7  o 429.224 19.425  225.921   20.077  222.723   28.419  229.108   28.366  422.635 28.011  428.900 27.540  -6.265198      39.28159 
1 1 1 -7  -22 8  o 323.087 31.642  131.681   24.365  0.0000    0.0000  131.681   24.365  ?       ?       323.087 31.642  0.000000       31.64190 
1 1 1 -7  -22 9  o 78.124  27.610  6.6893    6.4965  7.6798    7.8589  4.5516    11.545  84.474  30.313  86.953  35.271  -2.478951      46.50720 
1 1 1 -7  -22 10 f 463.455 19.192  263.167   21.427  263.783   29.143  262.444   31.614  461.034 26.292  458.669 28.693  2.364594       38.91733 
1 1 1 -7  -22 11 o 78.473  29.079  6.1032    7.3168  -8.1142   10.632  18.894    10.085  63.615  29.416  120.758 33.445  -57.14274      44.54044 
1 1 1 -7  -22 12 f 237.568 24.519  70.339    13.861  70.339    13.861  0.0000    0.0000  237.568 24.519  ?       ?       0.000000       24.51904 
1 1 1 -7  -22 13 o 358.917 28.068  161.079   24.128  152.458   31.477  173.359   37.570  343.934 38.573  363.898 43.634  -19.96411      58.23885 
1 1 1 -7  -22 14 o 208.551 28.050  55.007    13.765  67.707    17.788  36.054    21.732  229.894 32.994  163.420 50.228  66.47359       60.09537 
1 1 1 -7  -22 15 o 309.865 30.478  121.385   22.505  0.0000    0.0000  121.385   22.505  ?       ?       309.865 30.478  0.000000       30.47750 
1 1 1 -7  -22 16 o 299.547 26.170  112.330   18.736  91.920    24.273  142.410   29.468  264.942 39.125  331.714 37.450  -66.77219      54.15937 
1 1 1 -7  -22 17 o 166.806 25.900  35.370    10.092  26.490    12.664  50.821    16.705  141.149 36.794  196.508 36.557  -55.35959      51.86750 
1 1 1 -7  -22 18 f 296.841 35.799  114.485   25.138  114.485   25.138  0.0000    0.0000  296.841 35.799  ?       ?       0.000000       35.79947 
1 1 1 -7  -22 19 o 373.871 23.802  174.569   21.372  145.345   30.342  203.346   30.109  332.137 38.555  398.732 31.535  -66.59534      49.80877 
1 1 1 -7  -22 20 o 365.866 24.305  167.886   21.347  153.363   25.566  201.327   38.794  345.612 30.968  386.920 42.214  -41.30734      52.35509 
1 1 1 -7  -22 21 o 84.509  38.290  -6.1922   16.837  0.0000    0.0000  -6.1922   16.837  ?       ?       84.509  38.290  0.000000       38.29044 
1 1 1 -7  -22 22 o 298.055 21.653  111.230   15.475  106.425   18.165  123.945   29.549  289.065 26.318  300.976 41.791  -11.91037      49.38777 
1 1 1 -7  -22 23 o 234.845 24.287  70.152    13.571  67.223    18.870  73.289    19.532  223.195 36.264  233.527 35.783  -10.33252      50.94600 
1 1 1 -7  -22 24 o 121.455 34.510  20.159    10.593  22.073    13.816  17.429    16.502  126.269 40.234  117.711 43.660  8.558594       59.37169 
1 1 1 -7  -22 25 o 123.367 35.943  21.134    11.356  21.134    11.356  0.0000    0.0000  123.367 35.943  ?       ?       0.000000       35.94255 
1 1 1 -7  -22 26 o 228.270 26.714  68.134    14.444  75.662    19.318  58.589    21.752  234.463 35.216  196.858 46.511  37.60486       58.33894 
1 1 1 -7  -22 27 o 174.700 31.677  41.867    12.868  43.108    16.040  39.624    21.557  171.839 39.492  156.525 50.297  15.31380       63.94864 
1 1 1 -7  -22 28 o 137.185 44.612  29.360    16.928  0.0000    0.0000  29.360    16.928  ?       ?       137.185 44.612  0.000000       44.61195 
1 1 1 -7  -22 29 f 187.768 27.956  47.778    12.287  42.730    16.370  54.291    18.594  167.258 40.889  188.251 41.982  -20.99280      58.60384 
1 1 1 -7  -22 30 o 132.383 33.496  25.565    10.712  19.992    13.553  34.841    17.486  115.021 39.936  145.271 45.125  -30.24982      60.25888 
1 1 1 -7  -22 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -22 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -21 1  o 405.073 37.027  209.803   35.811  0.0000    0.0000  209.803   35.811  ?       ?       405.073 37.027  0.000000       37.02721 
1 1 1 -7  -21 2  o 128.149 22.852  20.767    6.8107  18.234    8.6106  24.999    11.131  118.751 30.023  138.487 33.632  -19.73673      45.08266 
1 1 1 -7  -21 3  o 156.086 15.162  29.910    5.6416  26.894    6.8766  36.122    9.8670  147.001 19.886  169.541 24.843  -22.53970      31.82176 
1 1 1 -7  -21 4  o 289.018 26.332  103.899   18.172  103.899   18.172  0.0000    0.0000  289.018 26.332  ?       ?       0.000000       26.33218 
1 1 1 -7  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -21 6  o 269.062 21.268  89.117    13.703  124.426   32.970  81.744    15.065  308.785 45.597  256.767 24.604  52.01740       51.81160 
1 1 1 -7  -21 7  o 180.020 26.720  40.754    11.261  0.0000    0.0000  40.754    11.261  ?       ?       180.020 26.720  0.000000       26.72033 
1 1 1 -7  -21 8  o 263.187 16.587  84.614    10.485  81.093    15.407  87.652    14.311  255.625 25.297  266.605 22.442  -10.98029      33.81676 
1 1 1 -7  -21 9  o 92.744  29.377  10.517    7.3749  11.731    10.957  9.5125    9.9720  102.103 35.876  94.516  34.116  7.587158       49.50762 
1 1 1 -7  -21 10 o 454.085 19.108  251.999   20.901  259.418   28.354  243.171   30.929  458.468 25.720  442.467 29.116  16.00079       38.84937 
1 1 1 -7  -21 11 o 536.985 40.976  367.304   52.720  367.304   52.720  0.0000    0.0000  536.985 40.976  ?       ?       0.000000       40.97552 
1 1 1 -7  -21 12 o 297.250 19.928  108.421   14.218  104.497   17.015  117.501   25.883  290.595 24.481  304.179 35.939  -13.58423      43.48509 
1 1 1 -7  -21 13 o 486.064 29.501  294.042   34.456  298.852   45.839  287.794   52.243  484.329 39.546  470.518 46.603  13.81137       61.12042 
1 1 1 -7  -21 14 o 370.629 30.017  171.764   26.629  0.0000    0.0000  171.764   26.629  ?       ?       370.629 30.017  0.000000       30.01666 
1 1 1 -7  -21 15 o 238.445 22.821  70.477    12.977  66.566    15.525  79.549    23.643  229.971 28.577  246.802 41.126  -16.83130      50.08030 
1 1 1 -7  -21 16 o 80.338  34.021  1.2311    11.406  -5.4672   14.480  12.182    18.515  80.206  35.998  116.342 45.484  -36.13579      58.00582 
1 1 1 -7  -21 17 o 247.161 26.773  76.613    15.721  76.613    15.721  0.0000    0.0000  247.161 26.773  ?       ?       0.000000       26.77286 
1 1 1 -7  -21 18 o 130.743 35.716  22.461    11.590  31.611    14.231  4.4352    19.974  154.215 38.378  107.028 45.156  47.18643       59.26211 
1 1 1 -7  -21 19 o 258.600 20.465  82.754    12.672  68.001    16.229  105.805   20.285  231.035 29.788  289.046 29.482  -58.01012      41.91074 
1 1 1 -7  -21 20 o 173.326 41.064  40.711    16.918  0.0000    0.0000  40.711    16.918  ?       ?       173.326 41.064  0.000000       41.06442 
1 1 1 -7  -21 21 o 401.247 39.894  213.033   38.134  162.405   70.803  233.721   45.260  294.757 90.674  414.655 45.983  -119.8987      101.6672 
1 1 1 -7  -21 22 o 356.989 20.279  158.204   17.406  125.324   22.442  207.848   27.575  312.381 30.131  404.138 28.444  -91.75653      41.43599 
1 1 1 -7  -21 23 o 213.051 25.540  57.897    12.875  73.126    17.894  41.551    18.539  236.296 32.205  171.303 44.450  64.99367       54.89004 
1 1 1 -7  -21 24 o 141.371 39.700  27.817    14.104  27.817    14.104  0.0000    0.0000  141.371 39.700  ?       ?       0.000000       39.70006 
1 1 1 -7  -21 25 o 332.616 21.697  139.197   17.328  183.659   21.327  52.814    29.726  381.090 23.291  180.908 59.137  200.1816       63.55881 
1 1 1 -7  -21 26 o 65.411  29.533  -3.6208   9.9122  -15.4349  12.686  14.896    15.882  61.686  29.585  111.317 42.495  -49.63145      51.77911 
1 1 1 -7  -21 27 o 209.005 39.419  62.232    19.161  0.0000    0.0000  62.232    19.161  ?       ?       209.005 39.419  0.000000       39.41902 
1 1 1 -7  -21 28 o 307.907 19.905  120.081   14.717  104.140   18.657  146.343   23.946  280.397 27.931  330.143 30.385  -49.74615      41.27205 
1 1 1 -7  -21 29 o 107.061 35.078  16.158    10.456  6.2121    12.400  40.632    19.451  86.959  36.051  158.232 47.290  -71.27286      59.46421 
1 1 1 -7  -21 30 o 136.597 38.455  28.217    13.216  28.217    13.216  0.0000    0.0000  136.597 38.455  ?       ?       0.000000       38.45456 
1 1 1 -7  -21 31 o 131.249 30.242  24.507    9.3855  24.203    10.526  25.688    20.734  128.270 33.596  124.622 48.298  3.648170       58.83386 
1 1 1 -7  -21 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -20 1  o 316.826 16.746  122.536   12.764  116.111   15.710  135.010   21.891  307.318 21.306  329.497 27.778  -22.17877      35.00795 
1 1 1 -7  -20 2  o 265.849 20.364  86.810    12.971  70.724    16.764  110.802   20.474  237.312 29.924  298.172 28.799  -60.85956      41.53141 
1 1 1 -7  -20 3  o 49.489  22.226  -2.5652   5.5296  -2.5652   5.5296  0.0000    0.0000  49.489  22.226  ?       ?       0.000000       22.22593 
1 1 1 -7  -20 4  o 360.877 17.269  158.756   15.002  150.027   21.151  167.593   21.281  348.835 25.286  369.156 24.008  -20.32114      34.86831 
1 1 1 -7  -20 5  o 491.892 22.300  296.217   26.413  293.412   34.425  300.230   41.184  487.046 29.414  490.255 35.027  -3.208496      45.73924 
1 1 1 -7  -20 6  o 165.148 35.306  35.109    13.650  0.0000    0.0000  35.109    13.650  ?       ?       165.148 35.306  0.000000       35.30596 
1 1 1 -7  -20 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -20 8  o 57.977  25.605  -2.0676   7.0293  -5.6217   9.6999  1.8631    10.201  63.661  28.931  78.161  32.576  -14.50037      43.56792 
1 1 1 -7  -20 9  o 140.663 22.442  24.740    7.3651  33.056    9.7654  13.770    11.216  162.338 25.777  108.172 36.360  54.16648       44.57056 
1 1 1 -7  -20 10 o 63.676  27.991  -2.0288   8.3084  -2.0288   8.3084  0.0000    0.0000  63.676  27.991  ?       ?       0.000000       27.99084 
1 1 1 -7  -20 11 o 197.533 23.977  48.414    11.201  51.746    14.569  43.597    17.515  202.647 30.742  183.121 40.676  19.52582       50.98661 
1 1 1 -7  -20 12 o 113.032 27.811  16.327    7.5364  17.196    8.9078  14.139    14.136  115.991 31.153  113.599 40.668  2.392075       51.22880 
1 1 1 -7  -20 13 o 130.169 37.368  21.714    12.358  0.0000    0.0000  21.714    12.358  ?       ?       130.169 37.368  0.000000       37.36840 
1 1 1 -7  -20 14 o 251.628 17.498  77.423    10.564  72.738    13.744  84.188    16.514  242.526 23.778  260.330 26.651  -17.80450      35.71667 
1 1 1 -7  -20 15 o 293.726 23.559  106.443   16.566  116.949   21.959  92.562    25.239  305.949 30.119  268.231 40.213  37.71783       50.24189 
1 1 1 -7  -20 16 o 119.873 40.831  17.186    14.146  17.186    14.146  0.0000    0.0000  119.873 40.831  ?       ?       0.000000       40.83061 
1 1 1 -7  -20 17 o 721.684 34.217  654.442   59.447  684.218   78.783  615.072   90.591  727.594 45.071  677.951 55.843  49.64252       71.76282 
1 1 1 -7  -20 18 o 116.378 34.630  17.349    10.449  24.817    13.619  6.6640    16.291  137.654 39.134  102.739 41.815  34.91494       57.27147 
1 1 1 -7  -20 19 o 203.898 30.100  52.944    14.372  55.613    18.901  49.287    22.128  205.513 39.531  190.097 48.165  15.41603       62.31039 
1 1 1 -7  -20 20 o 293.807 28.836  108.830   20.191  28.913    54.329  121.636   21.748  176.577 74.485  310.516 29.359  -133.9387      80.06281 
1 1 1 -7  -20 21 o 113.026 34.227  16.505    10.141  26.345    13.081  1.6857    16.053  140.552 37.753  93.572  40.016  46.98023       55.01433 
1 1 1 -7  -20 22 o 386.989 22.474  186.233   20.906  191.962   24.960  172.767   38.268  390.634 26.626  357.237 45.395  33.39719       52.62755 
1 1 1 -7  -20 23 o 183.635 30.300  43.883    12.965  43.883    12.965  0.0000    0.0000  183.635 30.300  ?       ?       0.000000       30.30000 
1 1 1 -7  -20 24 o 292.132 25.165  108.071   17.576  183.875   27.907  58.241    22.627  377.374 30.902  201.771 47.281  175.6030       56.48344 
1 1 1 -7  -20 25 o 98.588  31.898  12.488    8.6605  14.253    10.523  8.7849    15.246  105.330 35.216  100.842 40.667  4.487808       53.79537 
1 1 1 -7  -20 26 o 260.026 44.820  96.519    27.121  0.0000    0.0000  96.519    27.121  ?       ?       260.026 44.820  0.000000       44.81999 
1 1 1 -7  -20 27 o 240.497 26.686  75.135    15.234  68.204    19.070  87.359    25.325  222.252 36.829  245.566 44.349  -23.31476      57.64785 
1 1 1 -7  -20 28 o 105.557 32.323  15.210    9.0101  15.041    10.241  15.788    18.956  105.394 34.725  114.761 45.661  -9.366379      57.36505 
1 1 1 -7  -20 29 o 313.624 36.390  138.403   27.042  138.403   27.042  0.0000    0.0000  313.624 36.390  ?       ?       0.000000       36.39017 
1 1 1 -7  -20 30 o 260.821 27.098  90.822    16.815  81.815    21.238  105.954   27.526  236.634 38.498  261.629 45.214  -24.99457      59.38336 
1 1 1 -7  -20 31 o 71.402  29.369  3.8109    8.1425  7.6715    9.3799  -7.9939   16.402  83.172  32.415  76.753  35.844  6.418350       48.32679 
1 1 1 -7  -20 32 o 75.770  35.417  -7.2093   16.074  0.0000    0.0000  -7.2093   16.074  ?       ?       75.770  35.417  0.000000       35.41677 
1 1 1 -7  -20 33 o 155.436 30.996  34.758    11.223  17.314    14.349  62.252    18.014  107.229 40.518  201.216 38.485  -93.98692      55.88160 
1 1 1 -7  -19 1  o 441.922 20.130  238.492   21.420  221.523   27.770  263.419   33.658  423.822 27.285  461.170 30.401  -37.34814      40.84943 
1 1 1 -7  -19 2  o 547.906 59.450  394.202   77.380  394.202   77.380  0.0000    0.0000  547.906 59.450  ?       ?       0.000000       59.44991 
1 1 1 -7  -19 3  o 688.845 27.862  583.072   46.239  555.830   63.016  614.851   68.060  666.731 39.323  700.674 40.406  -33.94257      56.38221 
1 1 1 -7  -19 4  f 430.187 18.902  225.436   19.583  252.642   27.752  198.454   27.638  453.831 25.431  401.142 28.728  52.68814       38.36721 
1 1 1 -7  -19 5  o 302.576 29.439  113.404   21.233  0.0000    0.0000  113.404   21.233  ?       ?       302.576 29.439  0.000000       29.43884 
1 1 1 -7  -19 6  o 333.860 28.819  137.676   23.001  168.855   41.267  123.624   27.704  363.172 48.259  313.797 37.298  49.37567       60.99238 
1 1 1 -7  -19 7  o 508.792 21.771  315.888   26.680  337.548   38.959  296.758   36.613  523.137 30.986  490.365 31.087  32.77170       43.89206 
1 1 1 -7  -19 8  o 376.927 19.591  173.215   17.767  181.837   25.976  165.637   24.354  384.219 28.200  366.743 27.711  17.47672       39.53638 
1 1 1 -7  -19 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -19 10 o 247.524 18.609  74.868    11.039  71.330    13.159  83.270    20.279  240.805 22.911  257.870 33.354  -17.06444      40.46476 
1 1 1 -7  -19 11 o 263.844 22.836  85.515    14.403  82.155    18.984  90.071    22.108  256.616 31.289  267.816 35.032  -11.20001      46.97065 
1 1 1 -7  -19 12 o 145.326 40.972  27.112    14.991  0.0000    0.0000  27.112    14.991  ?       ?       145.326 40.972  0.000000       40.97159 
1 1 1 -7  -19 13 o 197.187 21.087  47.902    9.8830  50.134    14.017  45.696    13.937  199.818 29.980  190.225 31.445  9.593094       43.44600 
1 1 1 -7  -19 14 o 427.536 26.808  225.007   27.531  194.589   37.987  258.665   39.958  392.473 40.680  454.794 36.704  -62.32074      54.79103 
1 1 1 -7  -19 15 f 645.926 27.082  513.206   42.139  485.969   52.656  561.714   70.271  624.597 35.061  665.877 43.958  -41.28003      56.22785 
1 1 1 -7  -19 16 o 591.383 48.955  450.337   69.269  450.337   69.269  0.0000    0.0000  591.383 48.955  ?       ?       0.000000       48.95456 
1 1 1 -7  -19 17 o 139.685 27.993  24.874    9.1110  21.033    11.206  32.366    15.650  127.791 35.202  157.251 40.857  -29.45979      53.93052 
1 1 1 -7  -19 18 o 323.689 27.005  130.119   20.911  120.044   27.580  143.745   32.072  306.620 38.075  334.748 40.509  -28.12781      55.59389 
1 1 1 -7  -19 19 o 391.852 31.843  192.816   29.865  0.0000    0.0000  192.816   29.865  ?       ?       391.852 31.843  0.000000       31.84292 
1 1 1 -7  -19 20 o 433.459 23.323  232.042   24.317  221.205   29.173  256.712   44.015  420.654 28.901  445.546 41.393  -24.89215      50.48446 
1 1 1 -7  -19 21 f 157.253 29.425  31.817    10.761  29.482    14.482  34.696    16.078  148.850 39.608  160.980 41.202  -12.13002      57.15243 
1 1 1 -7  -19 22 o 185.503 34.684  45.047    14.962  45.047    14.962  0.0000    0.0000  185.503 34.684  ?       ?       0.000000       34.68412 
1 1 1 -7  -19 23 o 168.304 22.033  35.612    8.7379  57.461    12.471  14.541    12.247  213.512 24.645  109.403 37.963  104.1096       45.26137 
1 1 1 -7  -19 24 o 174.121 28.601  39.241    11.606  43.666    14.483  31.299    19.403  181.423 34.322  150.013 47.666  31.40939       58.73750 
1 1 1 -7  -19 25 o 80.415  37.075  -9.5236   16.712  0.0000    0.0000  -9.5236   16.712  ?       ?       80.415  37.075  0.000000       37.07524 
1 1 1 -7  -19 26 o 191.107 21.691  46.163    9.8311  46.206    12.055  46.077    16.989  188.846 27.225  182.044 39.770  6.801575       48.19634 
1 1 1 -7  -19 27 o 212.647 24.956  58.115    12.568  73.069    17.655  42.750    17.896  234.449 32.028  172.001 43.169  62.44794       53.75286 
1 1 1 -7  -19 28 o 314.899 22.458  126.046   16.961  116.724   24.195  135.055   23.785  292.930 34.897  318.678 31.319  -25.74738      46.89012 
1 1 1 -7  -19 29 o 264.294 25.002  90.732    15.763  92.367    16.086  51.221    79.099  266.450 25.310  163.005 76.933  103.4445       80.98902 
1 1 1 -7  -19 30 o 149.435 28.780  30.485    10.007  32.105    12.862  28.001    15.926  148.768 36.168  134.889 43.221  13.87895       56.35782 
1 1 1 -7  -19 31 o 101.756 34.235  14.493    9.9435  21.185    13.079  5.3253    15.307  118.985 39.244  90.469  38.890  28.51615       55.24921 
1 1 1 -7  -19 32 o 98.965  40.272  11.719    15.107  6.7062    59.638  12.062    15.616  125.737 61.218  100.106 40.867  25.63058       73.60561 
1 1 1 -7  -19 33 o 109.146 34.878  17.855    10.376  23.239    13.468  9.9915    16.277  120.889 39.822  96.315  40.706  24.57381       56.94516 
1 1 1 -7  -18 1  o 589.685 33.903  430.291   48.063  430.291   48.063  0.0000    0.0000  589.685 33.903  ?       ?       0.000000       33.90334 
1 1 1 -7  -18 2  f 570.276 29.602  399.879   40.616  405.918   55.482  392.906   59.621  570.056 40.579  558.884 44.556  11.17206       60.26543 
1 1 1 -7  -18 3  o 236.075 13.692  67.722    7.7703  64.034    10.108  73.049    12.149  228.904 18.447  244.202 20.805  -15.29822      27.80520 
1 1 1 -7  -18 4  o 258.094 17.780  81.223    11.011  70.391    18.952  86.742    13.528  236.844 34.129  266.210 21.224  -29.36588      40.19036 
1 1 1 -7  -18 5  o 384.053 32.453  182.431   29.809  0.0000    0.0000  182.431   29.809  ?       ?       384.053 32.453  0.000000       32.45313 
1 1 1 -7  -18 6  o 351.601 23.424  151.242   19.770  138.635   26.636  166.708   29.502  334.208 33.461  366.708 33.701  -32.49924      47.49096 
1 1 1 -7  -18 7  f 147.651 21.355  27.051    7.3916  26.902    10.612  27.192    10.301  145.427 31.164  146.388 30.151  -0.9611969     43.36234 
1 1 1 -7  -18 8  o 448.236 25.111  245.816   27.065  245.816   27.065  0.0000    0.0000  448.236 25.111  ?       ?       0.000000       25.11091 
1 1 1 -7  -18 9  o 325.049 18.895  128.729   14.764  139.223   21.893  119.975   19.995  336.477 27.182  312.283 26.780  24.19330       38.15759 
1 1 1 -7  -18 10 o 481.955 34.301  287.350   39.650  287.350   39.650  0.0000    0.0000  481.955 34.301  ?       ?       0.000000       34.30095 
1 1 1 -7  -18 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -18 12 o 414.252 18.373  208.798   18.329  211.258   24.472  205.654   27.662  415.421 24.510  408.935 28.191  6.485901       37.35584 
1 1 1 -7  -18 13 o 103.420 26.153  13.577    6.5330  14.802    8.2943  11.574    10.603  108.311 30.455  101.723 35.323  6.587830       46.63950 
1 1 1 -7  -18 14 o 439.376 28.766  237.717   30.346  255.369   40.604  215.381   45.674  452.422 37.512  411.493 46.807  40.92889       59.98327 
1 1 1 -7  -18 15 o 115.349 30.705  16.942    8.7012  16.942    8.7012  0.0000    0.0000  115.349 30.705  ?       ?       0.000000       30.70486 
1 1 1 -7  -18 16 f 791.405 39.299  783.024   74.852  691.746   109.951 861.870   102.189 723.965 63.551  820.073 51.880  -96.10883      82.03870 
1 1 1 -7  -18 17 o 547.662 30.845  371.196   40.618  245.621   55.495  516.087   59.611  433.808 54.165  641.704 38.657  -207.8960      66.54501 
1 1 1 -7  -18 18 o 318.003 38.676  128.387   29.083  0.0000    0.0000  128.387   29.083  ?       ?       318.003 38.676  0.000000       38.67633 
1 1 1 -7  -18 19 o 527.413 28.748  344.694   36.467  320.084   57.137  361.608   47.370  496.723 48.253  535.853 36.840  -39.13043      60.70859 
1 1 1 -7  -18 20 o 324.281 22.179  129.535   17.259  108.751   25.608  146.834   23.362  291.642 37.217  343.205 28.451  -51.56320      46.84646 
1 1 1 -7  -18 21 o 210.349 26.476  55.567    13.148  55.567    13.148  0.0000    0.0000  210.349 26.476  ?       ?       0.000000       26.47620 
1 1 1 -7  -18 22 o 371.854 28.426  173.340   25.326  233.075   34.501  103.540   37.295  428.457 33.623  270.425 58.804  158.0314       67.73760 
1 1 1 -7  -18 23 o 162.744 22.569  33.301    8.6291  21.347    10.825  54.141    14.292  127.317 34.406  205.788 29.619  -78.47065      45.39917 
1 1 1 -7  -18 24 o 87.378  37.285  1.6279    13.881  0.0000    0.0000  1.6279    13.881  ?       ?       87.378  37.285  0.000000       37.28484 
1 1 1 -7  -18 25 o 137.938 30.211  25.093    9.7815  33.537    12.831  13.377    15.113  158.296 34.548  110.165 41.593  48.13093       54.06966 
1 1 1 -7  -18 26 o 196.882 20.287  48.594    9.5048  55.073    11.852  36.918    15.911  208.240 24.014  162.799 40.618  45.44075       47.18541 
1 1 1 -7  -18 27 o 152.844 25.631  30.319    9.1233  27.523    10.404  39.628    18.984  143.349 30.967  164.963 45.963  -21.61392      55.42143 
1 1 1 -7  -18 28 o 80.316  33.391  3.7123    10.680  3.7123    10.680  0.0000    0.0000  80.316  33.391  ?       ?       0.000000       33.39114 
1 1 1 -7  -18 29 o 120.628 29.011  19.742    8.3447  17.842    9.4389  26.540    17.855  113.754 32.658  134.138 45.868  -20.38379      56.30675 
1 1 1 -7  -18 30 f 128.733 31.876  23.162    9.8542  21.761    11.646  26.692    18.491  122.962 36.553  132.261 46.595  -9.298920      59.22210 
1 1 1 -7  -18 31 o 225.178 49.072  82.214    25.922  0.0000    0.0000  82.214    25.922  ?       ?       225.178 49.072  0.000000       49.07236 
1 1 1 -7  -18 32 o 61.891  27.962  -2.5527   8.9016  4.4916    10.330  -22.8643  17.542  78.355  32.729  67.868  33.079  10.48685       46.53341 
1 1 1 -7  -18 33 o 81.671  31.016  8.0669    8.4330  5.5940    10.506  12.547    14.140  80.007  33.178  98.483  39.353  -18.47620      51.47253 
1 1 1 -7  -18 34 o 73.497  32.587  0.6336    11.494  0.6336    11.494  0.0000    0.0000  73.497  32.587  ?       ?       0.000000       32.58698 
1 1 1 -7  -17 1  o 391.421 24.412  187.449   22.954  187.449   22.954  0.0000    0.0000  391.421 24.412  ?       ?       0.000000       24.41225 
1 1 1 -7  -17 2  o 442.233 23.515  238.798   25.016  246.547   37.200  232.401   33.799  446.397 34.792  434.008 32.493  12.38840       47.60603 
1 1 1 -7  -17 3  o 573.158 28.607  402.528   39.460  367.365   75.605  415.692   46.261  534.421 59.613  581.025 33.116  -46.60327      68.19340 
1 1 1 -7  -17 4  o 474.038 33.183  277.072   37.737  0.0000    0.0000  277.072   37.737  ?       ?       474.038 33.183  0.000000       33.18341 
1 1 1 -7  -17 5  o 469.714 23.143  269.103   26.164  278.625   41.356  262.748   33.783  474.437 36.384  462.385 30.433  12.05161       47.43364 
1 1 1 -7  -17 6  o 427.000 17.114  221.402   17.606  230.942   24.174  210.626   25.693  435.075 23.098  414.892 25.778  20.18280       34.61253 
1 1 1 -7  -17 7  o 219.213 52.863  62.702    27.650  62.702    27.650  0.0000    0.0000  219.213 52.863  ?       ?       0.000000       52.86303 
1 1 1 -7  -17 8  o 613.752 22.681  458.816   33.550  467.543   46.640  449.458   48.297  617.055 31.411  604.363 33.229  12.69214       45.72570 
1 1 1 -7  -17 9  o 206.093 18.407  51.937    9.0621  50.608    13.387  53.061    12.312  201.657 28.274  207.204 25.124  -5.547516      37.82376 
1 1 1 -7  -17 10 o 123.533 33.013  19.377    10.034  0.0000    0.0000  19.377    10.034  ?       ?       123.533 33.013  0.000000       33.01319 
1 1 1 -7  -17 11 o 479.520 22.973  280.484   26.518  285.110   33.701  272.965   42.969  481.963 29.099  468.717 38.306  13.24591       48.10505 
1 1 1 -7  -17 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -17 13 o 342.903 17.691  143.046   14.596  152.570   19.004  129.346   22.793  353.358 22.392  323.735 29.487  29.62360       37.02523 
1 1 1 -7  -17 14 o 316.208 32.107  124.031   24.171  124.031   24.171  0.0000    0.0000  316.208 32.107  ?       ?       0.000000       32.10736 
1 1 1 -7  -17 15 o 456.971 23.127  255.148   25.431  217.380   36.523  290.694   35.432  417.844 36.574  485.787 30.363  -67.94281      47.53513 
1 1 1 -7  -17 16 o 683.467 33.798  577.554   55.595  496.366   71.796  699.133   87.859  626.034 47.866  742.498 49.292  -116.4641      68.70896 
1 1 1 -7  -17 17 o 235.178 30.710  69.135    17.020  0.0000    0.0000  69.135    17.020  ?       ?       235.178 30.710  0.000000       30.70998 
1 1 1 -7  -17 18 o 240.874 21.007  71.247    12.094  70.520    17.086  71.978    17.120  237.426 30.513  239.983 30.218  -2.557388      42.94365 
1 1 1 -7  -17 19 o 649.121 32.187  522.840   50.284  483.319   64.035  586.408   81.212  617.340 43.238  674.732 50.215  -57.39130      66.26498 
1 1 1 -7  -17 20 o 235.537 33.893  70.378    18.719  70.378    18.719  0.0000    0.0000  235.537 33.893  ?       ?       0.000000       33.89259 
1 1 1 -7  -17 21 f 196.375 22.670  47.910    10.551  91.584    17.642  23.593    13.164  270.941 27.344  134.801 38.526  136.1400       47.24363 
1 1 1 -7  -17 22 o 206.746 20.824  52.920    10.253  54.987    12.351  48.340    18.386  209.695 24.882  191.058 41.082  18.63684       48.02982 
1 1 1 -7  -17 23 o 151.959 30.629  29.897    10.848  36.654    13.629  18.214    17.921  167.291 34.877  125.610 45.680  41.68066       57.47179 
1 1 1 -7  -17 24 o 150.533 43.772  30.678    16.856  49.011    55.741  28.833    17.684  192.006 77.641  146.447 45.362  45.55925       89.92152 
1 1 1 -7  -17 25 o 209.460 20.809  54.729    10.384  59.196    11.986  41.285    20.793  217.082 23.230  171.165 48.253  45.91754       53.55331 
1 1 1 -7  -17 26 o 222.268 23.213  62.307    12.273  72.162    17.427  52.609    17.287  235.412 31.450  197.365 37.654  38.04628       49.06002 
1 1 1 -7  -17 27 o 205.213 24.594  53.723    11.942  53.723    11.942  0.0000    0.0000  205.213 24.594  ?       ?       0.000000       24.59436 
1 1 1 -7  -17 28 o 145.336 23.091  27.184    7.8313  24.756    9.0492  34.427    15.629  136.542 28.379  155.474 41.044  -18.93219      49.89911 
1 1 1 -7  -17 29 o 89.212  32.992  9.1609    9.4099  9.3627    12.220  8.8670    14.749  94.722  36.975  98.337  39.875  -3.615074      54.37965 
1 1 1 -7  -17 30 o 160.146 75.140  45.623    73.512  0.0000    0.0000  45.623    73.512  ?       ?       160.146 75.140  0.000000       75.13994 
1 1 1 -7  -17 31 o 438.044 26.178  252.522   27.558  271.172   34.432  219.284   45.967  444.573 32.301  364.031 53.933  80.54221       62.86540 
1 1 1 -7  -17 32 o 148.786 32.829  31.654    11.475  39.586    14.175  16.568    19.548  163.779 36.754  112.099 45.738  51.67935       58.67592 
1 1 1 -7  -17 33 o 85.976  35.395  7.2403    11.841  7.2403    11.841  0.0000    0.0000  85.976  35.395  ?       ?       0.000000       35.39545 
1 1 1 -7  -17 34 o 237.000 22.727  74.412    12.845  78.077    15.111  64.866    24.386  238.973 26.644  186.762 52.114  52.21106       58.53008 
1 1 1 -7  -16 1  o 831.923 36.422  853.078   72.976  844.039   114.398 859.279   94.760  814.337 58.579  828.967 47.548  -14.62952      75.44775 
1 1 1 -7  -16 2  o 600.367 25.606  439.904   37.029  459.599   51.745  419.233   53.011  610.736 35.244  582.272 37.917  28.46393       51.76669 
1 1 1 -7  -16 3  o 463.548 30.952  263.927   34.441  0.0000    0.0000  263.927   34.441  ?       ?       463.548 30.952  0.000000       30.95221 
1 1 1 -7  -16 4  o 224.249 16.190  61.231    8.7059  64.003    13.257  59.129    11.544  228.071 24.459  219.518 22.081  8.552795       32.95191 
1 1 1 -7  -16 5  o 277.347 16.230  93.493    10.820  97.953    16.917  90.406    14.075  282.606 25.055  271.985 21.613  10.62076       33.08894 
1 1 1 -7  -16 6  o 710.822 51.285  633.882   87.418  633.882   87.418  0.0000    0.0000  710.822 51.285  ?       ?       0.000000       51.28514 
1 1 1 -7  -16 7  o 591.899 25.984  427.448   37.040  435.035   50.366  418.511   54.662  594.510 35.250  581.763 39.146  12.74658       52.67807 
1 1 1 -7  -16 8  o 456.010 27.457  254.401   30.088  276.639   40.915  228.214   44.399  473.370 36.073  427.418 43.638  45.95172       56.61774 
1 1 1 -7  -16 9  o 843.781 43.513  883.407   88.340  0.0000    0.0000  883.407   88.340  ?       ?       843.781 43.513  0.000000       43.51254 
1 1 1 -7  -16 10 o 397.331 23.593  192.687   22.530  170.727   42.191  201.447   26.647  367.239 48.793  405.535 27.378  -38.29694      55.94912 
1 1 1 -7  -16 11 o 231.577 18.968  65.493    10.512  64.285    15.208  66.598    14.546  227.809 28.257  232.295 26.405  -4.486603      38.67412 
1 1 1 -7  -16 12 o 548.599 25.371  367.478   33.512  340.494   42.393  412.435   54.719  525.766 33.573  576.701 39.541  -50.93518      51.87128 
1 1 1 -7  -16 13 o 351.888 27.316  152.042   23.025  152.042   23.025  0.0000    0.0000  351.888 27.316  ?       ?       0.000000       27.31627 
1 1 1 -7  -16 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -16 15 o 256.348 16.667  80.021    10.259  82.675    12.890  75.436    16.945  259.978 20.709  246.650 29.010  13.32805       35.64285 
1 1 1 -7  -16 16 o 777.063 62.970  783.250   117.122 0.0000    0.0000  783.250   117.122 ?       ?       777.063 62.970  0.000000       62.97014 
1 1 1 -7  -16 17 o 156.245 20.121  30.168    7.4138  34.427    8.7434  19.272    13.985  166.676 22.286  125.775 40.521  40.90051       46.24572 
1 1 1 -7  -16 18 o 492.029 24.931  296.608   29.518  256.155   44.712  327.857   39.299  451.214 41.510  515.048 31.759  -63.83408      52.26612 
1 1 1 -7  -16 19 f 236.378 23.871  68.956    13.436  38.960    16.911  120.308   22.127  173.162 41.076  311.340 29.801  -138.1782      50.74775 
1 1 1 -7  -16 20 o 281.032 22.585  97.126    15.194  97.126    15.194  0.0000    0.0000  281.032 22.585  ?       ?       0.000000       22.58498 
1 1 1 -7  -16 21 o 330.083 25.626  134.710   20.262  253.561   31.935  54.635    26.213  451.951 29.429  201.224 53.169  250.7266       60.76985 
1 1 1 -7  -16 22 o 162.746 25.679  33.399    9.7554  14.524    13.101  56.891    14.615  112.119 39.242  212.309 29.294  -100.1903      48.97042 
1 1 1 -7  -16 23 o 136.887 40.514  24.528    14.332  0.0000    0.0000  24.528    14.332  ?       ?       136.887 40.514  0.000000       40.51367 
1 1 1 -7  -16 24 f 243.972 21.321  73.788    12.432  55.186    17.412  93.131    17.756  205.414 36.445  272.130 27.399  -66.71649      45.59563 
1 1 1 -7  -16 25 o 88.747  32.102  8.6320    8.8354  7.6351    10.486  11.073    16.406  89.965  34.483  109.122 42.770  -19.15620      54.93957 
1 1 1 -7  -16 26 o 221.504 22.509  61.575    11.870  61.575    11.870  0.0000    0.0000  221.504 22.509  ?       ?       0.000000       22.50944 
1 1 1 -7  -16 27 o 100.355 31.312  13.047    8.4091  13.549    9.7473  11.585    16.629  102.956 33.875  108.586 42.907  -5.630112      54.66732 
1 1 1 -7  -16 28 o 263.437 24.477  88.330    15.389  95.448    19.752  77.333    24.550  269.977 30.857  232.614 45.346  37.36281       54.84886 
1 1 1 -7  -16 29 o 220.200 44.394  70.313    22.785  0.0000    0.0000  70.313    22.785  ?       ?       220.200 44.394  0.000000       44.39370 
1 1 1 -7  -16 30 o 200.143 24.640  52.012    11.655  62.451    16.338  41.197    16.631  214.294 32.607  167.554 41.365  46.73967       52.67135 
1 1 1 -7  -16 31 o 111.159 41.011  16.897    14.526  31.818    62.945  16.058    14.929  147.658 69.359  109.749 41.360  37.90884       80.75488 
1 1 1 -7  -16 32 o 175.162 27.725  41.613    11.335  41.613    11.335  0.0000    0.0000  175.162 27.725  ?       ?       0.000000       27.72540 
1 1 1 -7  -16 33 o 102.910 32.040  15.152    8.8095  24.519    11.385  1.1782    13.906  128.078 35.561  80.945  35.869  47.13262       50.50932 
1 1 1 -7  -16 34 o 93.309  30.896  12.302    8.1038  12.061    9.2659  13.084    16.713  93.034  32.965  101.373 41.925  -8.339378      53.33290 
1 1 1 -7  -15 1  o 382.660 17.430  177.802   16.060  168.393   22.479  187.613   22.954  371.163 25.236  392.021 24.374  -20.85764      35.08478 
1 1 1 -7  -15 2  o 680.702 41.778  573.270   68.326  0.0000    0.0000  573.270   68.326  ?       ?       680.702 41.778  0.000000       41.77804 
1 1 1 -7  -15 3  o 810.500 36.715  807.274   71.655  843.789   113.756 783.256   92.259  818.035 57.976  793.165 48.410  24.86993       75.52989 
1 1 1 -7  -15 4  o 866.294 35.369  920.597   73.816  971.876   103.122 866.710   105.711 883.997 48.505  832.347 52.879  51.64978       71.75620 
1 1 1 -7  -15 5  o 909.529 47.665  1027.35   104.298 1027.35   104.298 0.0000    0.0000  909.529 47.665  ?       ?       0.000000       47.66490 
1 1 1 -7  -15 6  o 1075.70 36.102  1419.22   93.624  1464.01   131.967 1373.83   132.847 1084.41 50.546  1049.07 52.621  35.33215       72.96468 
1 1 1 -7  -15 7  o 1141.35 44.127  1609.95   121.363 1606.97   171.091 1612.98   172.180 1126.70 63.151  1128.56 63.450  -1.866211      89.52047 
1 1 1 -7  -15 8  o 999.132 38.478  1227.50   92.640  1170.25   155.223 1259.17   115.457 957.485 67.584  1007.09 47.622  -49.60626      82.67634 
1 1 1 -7  -15 9  o 512.046 39.639  324.194   48.620  0.0000    0.0000  324.194   48.620  ?       ?       512.046 39.639  0.000000       39.63882 
1 1 1 -7  -15 10 o 504.826 28.091  311.506   34.101  321.073   46.113  299.959   50.660  510.037 37.716  491.214 43.156  18.82281       57.31462 
1 1 1 -7  -15 11 o 826.640 27.528  833.593   54.861  814.203   75.473  855.315   79.885  812.874 38.568  832.614 39.857  -19.74042      55.46262 
1 1 1 -7  -15 12 o 482.352 39.353  288.304   45.429  288.304   45.429  0.0000    0.0000  482.352 39.353  ?       ?       0.000000       39.35286 
1 1 1 -7  -15 13 o 474.418 19.530  273.565   22.321  267.035   29.611  282.156   33.967  467.397 26.349  479.750 29.469  -12.35361      39.53035 
1 1 1 -7  -15 14 o 104.986 27.965  13.926    7.2148  14.821    8.7121  11.974    12.872  108.834 31.416  107.322 38.758  1.511612       49.89083 
1 1 1 -7  -15 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -15 16 f 167.479 17.931  34.418    7.1375  36.717    8.2088  27.292    14.450  172.707 20.060  146.109 39.865  26.59798       44.62774 
1 1 1 -7  -15 17 o 751.225 32.764  695.010   59.278  705.387   85.626  685.459   82.147  748.664 47.620  738.806 46.288  9.858826       66.40996 
1 1 1 -7  -15 18 o 377.608 21.350  174.105   19.384  171.603   30.760  175.753   24.966  371.435 34.704  377.978 27.548  -6.543304      44.30858 
1 1 1 -7  -15 19 o 501.289 29.344  309.565   35.358  309.565   35.358  0.0000    0.0000  501.289 29.344  ?       ?       0.000000       29.34407 
1 1 1 -7  -15 20 o 627.064 34.362  488.392   51.822  597.281   72.063  371.775   74.576  687.872 43.618  532.329 59.019  155.5430       73.38763 
1 1 1 -7  -15 21 o 419.423 22.938  215.770   23.138  218.826   28.704  210.102   39.099  420.620 28.434  407.237 40.296  13.38235       49.31790 
1 1 1 -7  -15 22 o 297.256 28.538  110.124   20.229  0.0000    0.0000  110.124   20.229  ?       ?       297.256 28.538  0.000000       28.53795 
1 1 1 -7  -15 23 o 64.669  27.861  -0.4384   7.8900  -0.3251   9.6576  -0.6656   13.682  71.710  30.859  84.453  36.538  -12.74306      47.82514 
1 1 1 -7  -15 24 o 188.133 19.113  43.773    8.5606  42.804    10.387  45.824    15.114  184.803 23.836  187.802 34.611  -2.999557      42.02453 
1 1 1 -7  -15 25 o 110.244 30.042  15.791    8.2121  15.791    8.2121  0.0000    0.0000  110.244 30.042  ?       ?       0.000000       30.04177 
1 1 1 -7  -15 26 o 172.121 23.444  37.448    9.4890  35.043    12.294  40.991    14.924  163.290 32.330  175.233 36.466  -11.94336      48.73360 
1 1 1 -7  -15 27 o 292.869 17.951  106.075   12.632  104.985   16.212  107.758   20.152  288.947 23.441  289.629 29.219  -0.6819153     37.45981 
1 1 1 -7  -15 28 o 78.680  35.476  -4.5350   14.246  0.0000    0.0000  -4.5350   14.246  ?       ?       78.680  35.476  0.000000       35.47551 
1 1 1 -7  -15 29 f 328.863 24.557  137.910   19.357  169.129   30.908  117.763   24.829  353.202 36.784  295.395 35.528  57.80707       51.14025 
1 1 1 -7  -15 30 o 237.773 20.943  71.682    11.899  72.653    14.061  69.232    22.332  237.070 24.941  217.146 44.106  19.92422       50.66981 
1 1 1 -7  -15 31 o 96.177  34.740  11.780    10.342  11.780    10.342  0.0000    0.0000  96.177  34.740  ?       ?       0.000000       34.73974 
1 1 1 -7  -15 32 o 78.462  30.745  6.2718    8.4757  5.8067    8.5210  49.667    82.306  77.435  30.677  150.982 73.138  -73.54731      79.31137 
1 1 1 -7  -15 33 o 69.998  26.385  5.3946    6.0763  6.9423    6.8011  -0.7279   13.527  76.304  28.078  77.787  34.862  -1.482742      44.76284 
1 1 1 -7  -15 34 f 89.264  37.329  7.8762    13.463  0.0000    0.0000  7.8762    13.463  ?       ?       89.264  37.329  0.000000       37.32942 
1 1 1 -7  -14 1  o 814.277 47.538  822.928   93.047  0.0000    0.0000  822.928   93.047  ?       ?       814.277 47.538  0.000000       47.53834 
1 1 1 -7  -14 2  o 706.575 33.776  611.440   57.449  628.507   90.442  599.896   74.383  708.954 53.230  696.199 44.488  12.75531       69.37253 
1 1 1 -7  -14 3  o 317.965 17.189  122.782   13.146  128.619   19.793  118.174   17.585  324.317 25.484  311.084 23.591  13.23340       34.72660 
1 1 1 -7  -14 4  o 506.357 38.622  316.151   46.858  316.151   46.858  0.0000    0.0000  506.357 38.622  ?       ?       0.000000       38.62179 
1 1 1 -7  -14 5  f 848.523 59.852  906.468   121.822 906.468   121.822 0.0000    0.0000  848.523 59.852  ?       ?       0.000000       59.85163 
1 1 1 -7  -14 6  o 823.863 36.004  832.326   71.440  780.861   110.028 869.834   93.932  788.054 58.243  837.881 46.619  -49.82721      74.60344 
1 1 1 -7  -14 7  o 1069.76 52.658  1426.11   135.580 1330.75   189.887 1525.30   193.648 1014.46 78.134  1090.06 74.023  -75.60162      107.6304 
1 1 1 -7  -14 8  o 645.924 46.916  518.202   72.663  0.0000    0.0000  518.202   72.663  ?       ?       645.924 46.916  0.000000       46.91617 
1 1 1 -7  -14 9  f 436.379 21.256  231.543   22.327  238.943   32.649  225.042   30.600  441.581 30.819  428.703 29.750  12.87814       42.83509 
1 1 1 -7  -14 10 o 420.267 17.844  214.342   18.064  224.195   24.336  202.254   26.956  429.001 23.588  406.697 27.618  22.30392       36.31961 
1 1 1 -7  -14 11 o 711.213 54.509  634.494   92.881  634.494   92.881  0.0000    0.0000  711.213 54.509  ?       ?       0.000000       54.50931 
1 1 1 -7  -14 12 o 957.836 38.321  1128.28   88.437  1093.85   125.188 1162.57   124.949 933.519 55.802  963.700 53.919  -30.18127      77.59577 
1 1 1 -7  -14 13 o 417.629 22.029  212.378   22.132  177.650   27.604  274.881   37.033  380.308 30.316  473.016 32.629  -92.70844      44.53864 
1 1 1 -7  -14 14 o 992.006 55.694  1239.55   132.847 0.0000    0.0000  1239.55   132.847 ?       ?       992.006 55.694  0.000000       55.69351 
1 1 1 -7  -14 15 o 263.128 29.724  85.645    18.552  126.217   46.493  77.962    20.232  309.455 64.332  249.830 34.462  59.62517       72.98100 
1 1 1 -7  -14 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -14 17 o 509.486 25.976  317.529   31.845  324.515   48.194  312.115   42.428  510.762 39.387  502.353 35.206  8.409790       52.82847 
1 1 1 -7  -14 18 o 307.575 23.095  115.872   17.024  115.872   17.024  0.0000    0.0000  307.575 23.095  ?       ?       0.000000       23.09544 
1 1 1 -7  -14 19 o 156.003 23.441  30.316    8.5558  63.202    11.655  -8.1235   12.600  226.848 21.539  71.502  32.678  155.3455       39.13811 
1 1 1 -7  -14 20 o 398.370 21.381  193.897   20.488  198.158   25.340  185.854   34.815  401.515 26.286  385.063 37.943  16.45163       46.15822 
1 1 1 -7  -14 21 o 336.512 34.394  141.725   27.550  0.0000    0.0000  141.725   27.550  ?       ?       336.512 34.394  0.000000       34.39364 
1 1 1 -7  -14 22 o 418.733 30.999  218.126   31.115  195.147   43.051  243.256   45.022  388.648 46.825  436.381 43.306  -47.73309      63.78051 
1 1 1 -7  -14 23 o 461.309 23.794  262.098   26.410  256.172   33.581  271.708   42.760  452.982 30.892  462.332 38.663  -9.349426      49.48849 
1 1 1 -7  -14 24 o 367.726 43.216  176.378   37.635  176.378   37.635  0.0000    0.0000  367.726 43.216  ?       ?       0.000000       43.21614 
1 1 1 -7  -14 25 o 222.004 23.875  61.604    12.595  65.934    15.836  54.147    20.781  227.797 29.485  200.171 44.185  27.62579       53.11973 
1 1 1 -7  -14 26 o 187.453 19.884  43.726    8.8615  41.082    10.102  52.547    18.454  180.482 23.762  197.790 40.022  -17.30711      46.54474 
1 1 1 -7  -14 27 o 200.021 44.180  55.671    20.764  0.0000    0.0000  55.671    20.764  ?       ?       200.021 44.180  0.000000       44.17962 
1 1 1 -7  -14 28 o 310.867 42.290  132.906   30.917  -6.6301   71.876  164.584   34.247  155.428 73.350  346.800 41.742  -191.3716      84.39577 
1 1 1 -7  -14 29 f 164.054 20.353  34.041    7.8884  31.830    8.7858  43.237    17.917  157.232 23.896  173.548 42.988  -16.31602      49.18342 
1 1 1 -7  -14 30 o 167.509 23.476  36.215    9.2336  45.289    12.245  24.253    14.059  185.141 28.291  130.320 40.460  54.82104       49.36959 
1 1 1 -7  -14 31 o 214.561 31.632  62.610    15.895  62.610    15.895  0.0000    0.0000  214.561 31.632  ?       ?       0.000000       31.63249 
1 1 1 -7  -14 32 o 215.417 17.428  58.566    8.9862  61.973    11.069  51.977    15.391  219.426 21.156  191.362 34.588  28.06380       40.54497 
1 1 1 -7  -14 33 o 78.545  28.880  7.4174    7.1930  2.3083    8.1837  24.769    15.081  68.278  28.861  125.838 42.160  -57.56024      51.09238 
1 1 1 -7  -14 34 o 184.231 44.907  56.230    19.789  -176.6448 81.108  70.971    20.406  99.624  51.107  212.717 41.224  -113.0927      65.66071 
1 1 1 -7  -14 35 o 39.709  19.450  -11.0175  6.2890  -15.4778  7.2688  2.2615    12.542  40.076  19.869  78.335  34.414  -38.25906      39.73814 
1 1 1 -7  -13 1  o 641.935 29.261  503.001   45.229  504.552   72.030  501.992   58.113  637.357 47.145  638.922 37.844  -1.565063      60.45510 
1 1 1 -7  -13 2  o 283.640 17.426  97.800    11.875  102.486   16.209  92.372    17.446  289.590 23.384  274.301 26.681  15.28918       35.47797 
1 1 1 -7  -13 3  o 859.340 37.625  907.170   77.869  890.323   101.867 930.852   120.778 845.657 50.120  860.069 58.515  -14.41241      77.04570 
1 1 1 -7  -13 4  f 306.012 29.414  115.179   21.464  115.179   21.464  0.0000    0.0000  306.012 29.414  ?       ?       0.000000       29.41440 
1 1 1 -7  -13 5  f 722.447 36.885  641.628   64.121  612.536   88.917  673.149   92.553  699.114 53.078  733.279 52.631  -34.16473      74.74778 
1 1 1 -7  -13 6  o 1112.64 49.083  1539.52   131.520 1457.38   207.063 1595.06   170.280 1055.40 81.906  1121.93 63.121  -66.53088      103.4059 
1 1 1 -7  -13 7  o 819.085 57.273  844.711   112.542 0.0000    0.0000  844.711   112.542 ?       ?       819.085 57.273  0.000000       57.27299 
1 1 1 -7  -13 8  f 384.399 17.707  179.394   16.388  185.076   22.297  172.718   24.168  389.562 23.822  375.760 26.817  13.80194       35.86983 
1 1 1 -7  -13 9  f 297.150 16.329  107.231   11.669  80.312    18.091  126.410   15.270  254.935 29.966  322.294 19.720  -67.35899      35.87240 
1 1 1 -7  -13 10 o 416.821 27.011  212.314   27.035  212.314   27.035  0.0000    0.0000  416.821 27.011  ?       ?       0.000000       27.01101 
1 1 1 -7  -13 11 o 591.899 24.126  426.352   34.403  415.186   50.393  436.100   47.083  581.180 36.093  596.608 32.815  -15.42822      48.78072 
1 1 1 -7  -13 12 o 420.289 21.928  214.941   22.173  207.629   28.097  227.011   36.099  411.935 28.426  429.350 35.133  -17.41461      45.19291 
1 1 1 -7  -13 13 o 610.681 28.097  455.172   41.313  444.818   84.302  458.444   47.395  592.426 59.758  611.830 32.200  -19.40369      67.88083 
1 1 1 -7  -13 14 o 570.039 46.616  404.919   63.593  0.0000    0.0000  404.919   63.593  ?       ?       570.039 46.616  0.000000       46.61575 
1 1 1 -7  -13 15 o 307.999 18.804  115.454   13.916  100.678   16.978  145.693   24.289  286.624 24.779  344.272 29.507  -57.64804      38.53163 
1 1 1 -7  -13 16 o 1012.40 40.580  1267.41   98.985  1266.53   142.050 1268.23   138.009 998.821 59.173  1000.98 57.348  -2.158813      82.40324 
1 1 1 -7  -13 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -13 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -13 19 o 635.904 32.830  498.585   50.231  502.200   66.804  493.883   76.195  632.993 43.988  623.764 51.043  9.228943       67.38187 
1 1 1 -7  -13 20 o 609.623 39.889  464.066   58.385  0.0000    0.0000  464.066   58.385  ?       ?       609.623 39.889  0.000000       39.88866 
1 1 1 -7  -13 21 o 559.480 33.138  387.955   44.560  344.587   62.961  431.479   63.073  518.015 51.005  583.813 45.099  -65.79834      68.08395 
1 1 1 -7  -13 22 o 585.053 30.926  423.909   43.527  445.225   65.607  407.150   58.173  590.477 46.395  566.825 42.827  23.65216       63.13983 
1 1 1 -7  -13 23 o 121.499 20.974  18.541    5.9299  22.050    6.8477  8.0198    11.857  132.501 22.191  95.336  36.636  37.16405       42.83289 
1 1 1 -7  -13 24 o 199.800 30.730  50.789    14.349  50.789    14.349  0.0000    0.0000  199.800 30.730  ?       ?       0.000000       30.72967 
1 1 1 -7  -13 25 o 162.461 20.394  32.879    7.8232  30.001    8.8181  43.519    16.954  154.006 24.540  180.960 39.883  -26.95450      46.82822 
1 1 1 -7  -13 26 o 163.084 19.880  33.170    7.6658  33.316    8.6377  32.627    16.635  162.705 22.599  155.012 42.963  7.693253       48.54407 
1 1 1 -7  -13 27 o 509.628 35.983  338.347   43.987  0.0000    0.0000  338.347   43.987  ?       ?       509.628 35.983  0.000000       35.98272 
1 1 1 -7  -13 28 o 255.223 17.262  80.580    10.574  84.765    13.398  73.671    17.216  260.080 21.531  237.901 30.689  22.17943       37.48895 
1 1 1 -7  -13 29 o 78.679  27.519  7.2660    6.4419  0.3471    8.0877  19.273    10.654  65.834  28.283  119.119 34.846  -53.28516      44.87942 
1 1 1 -7  -13 30 o 254.473 33.079  87.022    19.842  87.022    19.842  0.0000    0.0000  254.473 33.079  ?       ?       0.000000       33.07874 
1 1 1 -7  -13 31 o 60.928  24.759  2.4224    5.7006  3.1135    6.2743  -0.8466   13.646  64.901  26.118  80.017  35.491  -15.11658      44.06521 
1 1 1 -7  -13 32 o 245.223 21.423  77.309    12.556  94.225    18.922  64.000    16.784  263.252 30.326  213.876 33.612  49.37569       45.27052 
1 1 1 -7  -13 33 o 229.380 31.013  73.011    16.735  0.0000    0.0000  73.011    16.735  ?       ?       229.380 31.013  0.000000       31.01262 
1 1 1 -7  -13 34 o 220.418 19.248  62.624    10.140  53.600    11.678  90.268    20.441  199.783 24.741  248.345 35.067  -48.56160      42.91682 
1 1 1 -7  -13 35 o 164.649 25.508  37.011    9.8119  38.422    11.850  33.934    17.498  163.366 31.183  139.809 45.349  23.55684       55.03592 
1 1 1 -7  -12 1  o 661.656 29.780  535.206   47.448  503.918   74.807  556.265   61.373  635.105 49.171  671.949 37.987  -36.84436      62.13524 
1 1 1 -7  -12 2  o 1105.19 43.295  1511.99   115.296 1556.84   162.609 1466.64   163.500 1108.07 61.021  1073.39 63.375  34.68408       87.97673 
1 1 1 -7  -12 3  o 519.336 39.803  334.310   49.525  334.310   49.525  0.0000    0.0000  519.336 39.803  ?       ?       0.000000       39.80342 
1 1 1 -7  -12 4  o 378.481 19.303  174.257   17.580  176.226   21.316  170.069   31.087  379.947 23.351  370.602 35.165  9.344482       42.21224 
1 1 1 -7  -12 5  o 795.432 34.406  777.947   65.916  837.982   83.990  681.671   106.362 821.726 42.481  730.398 60.871  91.32764       74.22859 
1 1 1 -7  -12 6  o 381.608 33.267  179.836   30.343  0.0000    0.0000  179.836   30.343  ?       ?       381.608 33.267  0.000000       33.26702 
1 1 1 -7  -12 7  o 415.346 25.268  210.866   25.218  200.649   34.991  221.908   36.377  402.420 36.409  423.498 35.917  -21.07773      51.14381 
1 1 1 -7  -12 8  o 634.079 23.188  489.539   35.436  444.152   49.638  536.712   50.605  600.812 34.365  661.511 31.780  -60.69934      46.80683 
1 1 1 -7  -12 9  o 483.055 33.208  287.042   38.492  287.042   38.492  0.0000    0.0000  483.055 33.208  ?       ?       0.000000       33.20850 
1 1 1 -7  -12 10 o 689.668 32.579  583.069   54.091  597.009   67.125  557.252   91.349  695.144 40.168  663.545 57.593  31.59888       70.21703 
1 1 1 -7  -12 11 o 674.621 27.051  555.066   43.969  450.411   67.877  630.734   57.716  601.181 47.143  717.311 33.420  -116.1296      57.78725 
1 1 1 -7  -12 12 o 636.581 28.439  494.665   43.596  372.156   57.210  664.319   67.324  547.674 43.629  734.813 38.080  -187.1398      57.91012 
1 1 1 -7  -12 13 o 678.864 37.930  567.008   61.917  0.0000    0.0000  567.008   61.917  ?       ?       678.864 37.930  0.000000       37.92961 
1 1 1 -7  -12 14 o 584.295 25.852  416.028   36.378  375.383   55.110  447.412   48.427  550.742 41.759  604.126 33.332  -53.38324      53.43097 
1 1 1 -7  -12 15 o 465.133 19.357  262.772   21.689  238.259   30.655  287.343   30.692  441.157 28.943  485.205 26.299  -44.04749      39.10656 
1 1 1 -7  -12 16 o 205.348 26.734  52.210    12.939  52.210    12.939  0.0000    0.0000  205.348 26.734  ?       ?       0.000000       26.73395 
1 1 1 -7  -12 17 o 412.235 19.109  206.627   18.966  251.834   23.803  128.016   31.389  454.730 21.745  319.263 41.721  135.4672       47.04731 
1 1 1 -7  -12 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -12 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -12 20 o 663.321 29.421  540.497   46.998  507.508   63.209  581.284   70.284  637.376 41.300  681.380 42.944  -44.00397      59.58067 
1 1 1 -7  -12 21 o 200.728 20.447  49.541    9.7704  43.893    12.929  57.062    14.919  186.867 29.647  213.589 29.737  -26.72148      41.99075 
1 1 1 -7  -12 22 o 231.743 16.574  65.563    9.2117  75.495    11.014  42.439    16.805  248.440 18.495  181.003 39.564  67.43727       43.67342 
1 1 1 -7  -12 23 o 379.929 38.723  182.912   35.022  182.912   35.022  0.0000    0.0000  379.929 38.723  ?       ?       0.000000       38.72299 
1 1 1 -7  -12 24 o 354.645 24.813  155.571   21.111  113.869   28.990  202.653   30.803  296.499 41.645  401.942 32.007  -105.4429      52.52398 
1 1 1 -7  -12 25 o 420.899 21.148  218.091   21.421  252.141   31.138  187.499   29.514  448.957 28.881  385.331 32.015  63.62634       43.11734 
1 1 1 -7  -12 26 o 205.974 29.577  54.209    14.286  0.0000    0.0000  54.209    14.286  ?       ?       205.974 29.577  0.000000       29.57701 
1 1 1 -7  -12 27 o 484.907 24.240  293.761   28.287  264.578   49.103  308.257   34.607  440.429 46.900  493.037 29.205  -52.60840      55.24971 
1 1 1 -7  -12 28 o 250.181 18.823  77.741    11.286  74.758    12.931  87.278    23.121  243.978 22.196  254.350 38.886  -10.37228      44.77501 
1 1 1 -7  -12 29 o 235.629 33.002  73.640    18.259  73.640    18.259  0.0000    0.0000  235.629 33.002  ?       ?       0.000000       33.00169 
1 1 1 -7  -12 30 f 316.040 21.238  125.947   16.110  135.602   26.290  120.140   20.386  316.943 34.937  303.850 28.109  13.09232       44.84092 
1 1 1 -7  -12 31 o 156.441 17.321  30.813    6.4325  30.118    7.7932  32.297    11.394  152.897 21.723  153.357 31.818  -0.4599915     38.52596 
1 1 1 -7  -12 32 o 185.775 39.605  50.953    17.220  0.0000    0.0000  50.953    17.220  ?       ?       185.775 39.605  0.000000       39.60458 
1 1 1 -7  -12 33 o 75.503  25.829  7.2183    5.6622  8.1498    6.3611  3.6641    12.425  79.720  27.374  81.977  35.135  -2.257156      44.53955 
1 1 1 -7  -12 34 o 279.681 17.940  99.745    12.050  113.590   16.065  81.940    18.219  293.791 22.829  239.785 32.292  54.00679       39.54690 
1 1 1 -7  -12 35 o 164.390 30.665  38.673    11.723  38.673    11.723  0.0000    0.0000  164.390 30.665  ?       ?       0.000000       30.66473 
1 1 1 -7  -11 1  o 1009.80 44.235  1270.09   107.578 1219.00   171.239 1303.40   138.271 962.820 74.241  1012.98 56.766  -50.15967      93.45647 
1 1 1 -7  -11 2  o 470.659 24.181  270.648   27.384  270.648   27.384  0.0000    0.0000  470.659 24.181  ?       ?       0.000000       24.18058 
1 1 1 -7  -11 3  o 219.573 14.321  58.649    7.5501  58.903    12.268  58.494    9.5788  218.619 23.619  218.750 18.305  -0.1307983     29.88226 
1 1 1 -7  -11 4  o 414.922 17.980  209.395   17.968  222.110   28.489  200.997   23.154  425.145 27.911  405.354 23.764  19.79074       36.65715 
1 1 1 -7  -11 5  o 273.883 20.192  91.696    13.257  0.0000    0.0000  91.696    13.257  ?       ?       273.883 20.192  0.000000       20.19180 
1 1 1 -7  -11 6  o 139.986 14.594  23.999    4.8597  25.213    7.5905  23.156    6.3263  142.115 22.902  136.649 19.748  5.466263       30.24044 
1 1 1 -7  -11 7  o 281.620 15.826  96.455    10.717  91.900    13.172  105.372   18.431  274.245 20.033  292.537 26.380  -18.29150      33.12438 
1 1 1 -7  -11 8  o 474.949 29.520  277.292   33.681  266.118   43.538  293.947   53.153  462.003 39.410  482.958 46.147  -20.95490      60.68515 
1 1 1 -7  -11 9  o 785.949 38.753  765.149   73.305  765.149   73.305  0.0000    0.0000  785.949 38.753  ?       ?       0.000000       38.75275 
1 1 1 -7  -11 10 o 574.086 30.562  404.411   42.205  397.870   59.480  411.043   59.896  564.540 43.988  574.048 43.544  -9.507996      61.89506 
1 1 1 -7  -11 11 o 366.314 19.828  163.314   17.470  139.514   22.097  202.995   28.532  337.172 27.381  406.702 29.254  -69.53006      40.06868 
1 1 1 -7  -11 12 o 741.183 42.086  679.968   75.000  0.0000    0.0000  679.968   75.000  ?       ?       741.183 42.086  0.000000       42.08643 
1 1 1 -7  -11 13 o 474.881 19.307  273.859   22.089  271.028   31.542  276.583   30.943  470.892 27.870  475.880 27.044  -4.988892      38.83444 
1 1 1 -7  -11 14 f 481.710 27.931  283.512   32.343  264.020   45.848  302.822   45.633  461.394 41.606  495.297 38.464  -33.90280      56.66145 
1 1 1 -7  -11 15 o 511.080 32.189  320.243   39.515  320.243   39.515  0.0000    0.0000  511.080 32.189  ?       ?       0.000000       32.18885 
1 1 1 -7  -11 16 o 859.826 39.831  911.384   82.457  998.521   117.478 826.771   115.764 891.922 54.822  808.401 59.737  83.52142       81.08020 
1 1 1 -7  -11 17 o 539.807 27.844  356.264   36.164  332.273   55.274  374.219   47.818  516.060 44.809  550.920 36.152  -34.85986      57.57442 
1 1 1 -7  -11 18 o 343.469 19.372  143.635   15.998  137.399   20.136  154.311   26.345  334.925 25.085  353.717 31.169  -18.79276      40.00917 
1 1 1 -7  -11 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -11 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -11 21 o 235.355 20.314  67.886    11.430  54.499    15.308  84.751    17.182  208.315 31.414  261.664 27.615  -53.34872      41.82606 
1 1 1 -7  -11 22 o 362.017 24.965  161.083   21.686  161.083   21.686  0.0000    0.0000  362.017 24.965  ?       ?       0.000000       24.96499 
1 1 1 -7  -11 23 o 444.077 22.643  241.766   24.195  207.589   30.677  298.023   39.357  408.488 31.346  488.848 33.552  -80.35974      45.91591 
1 1 1 -7  -11 24 o 508.791 26.032  319.813   31.870  323.845   53.894  317.646   39.520  500.825 45.054  503.769 32.671  -2.943451      55.65272 
1 1 1 -7  -11 25 o 254.210 22.951  80.150    13.934  0.0000    0.0000  80.150    13.934  ?       ?       254.210 22.951  0.000000       22.95106 
1 1 1 -7  -11 26 f 246.041 18.848  74.640    11.111  88.020    18.600  67.217    13.854  263.425 29.767  231.484 25.196  31.94072       38.99901 
1 1 1 -7  -11 27 o 171.926 22.978  37.279    9.2989  33.538    11.593  44.029    15.572  160.192 31.097  181.770 36.751  -21.57755      48.14178 
1 1 1 -7  -11 28 o 377.748 27.348  181.421   24.772  181.421   24.772  0.0000    0.0000  377.748 27.348  ?       ?       0.000000       27.34834 
1 1 1 -7  -11 29 o 239.445 18.600  71.405    10.668  63.364    16.412  77.288    14.038  219.070 31.974  246.793 23.859  -27.72342      39.89445 
1 1 1 -7  -11 30 o 119.860 21.784  18.558    6.0715  14.323    6.9519  32.174    12.465  103.668 27.376  152.843 34.590  -49.17444      44.11250 
1 1 1 -7  -11 31 o 113.905 38.222  17.950    12.395  0.0000    0.0000  17.950    12.395  ?       ?       113.905 38.222  0.000000       38.22153 
1 1 1 -7  -11 32 o 120.794 23.823  19.383    6.7004  19.909    8.9530  18.714    10.102  119.389 30.844  114.765 34.027  4.624023       45.92560 
1 1 1 -7  -11 33 o 114.576 20.811  17.238    5.5447  17.582    6.6273  16.434    10.123  114.003 24.787  107.119 34.471  6.883347       42.45788 
1 1 1 -7  -11 34 o 81.881  29.991  8.4582    7.7455  8.4582    7.7455  0.0000    0.0000  81.881  29.991  ?       ?       0.000000       29.99132 
1 1 1 -7  -11 35 o 229.296 19.537  68.076    10.712  63.138    16.279  71.848    14.227  208.004 33.558  229.730 26.115  -21.72635      42.52239 
1 1 1 -7  -10 1  o 617.011 29.704  468.650   44.117  468.650   44.117  0.0000    0.0000  617.011 29.704  ?       ?       0.000000       29.70368 
1 1 1 -7  -10 2  o 450.122 20.154  247.132   21.846  254.965   32.749  240.852   29.324  454.388 30.022  442.356 27.596  12.03149       40.77771 
1 1 1 -7  -10 3  o 248.502 14.372  75.123    8.5855  76.425    14.373  74.401    10.705  248.914 24.224  246.744 18.097  2.170349       30.23724 
1 1 1 -7  -10 4  o 390.454 22.382  186.653   21.010  0.0000    0.0000  186.653   21.010  ?       ?       390.454 22.382  0.000000       22.38237 
1 1 1 -7  -10 5  o 260.470 12.496  82.367    7.8352  73.083    10.949  92.110    11.217  244.414 18.698  274.843 16.988  -30.42848      25.26227 
1 1 1 -7  -10 6  o 188.114 17.122  43.339    7.6909  44.465    10.498  42.034    11.299  189.397 23.461  183.457 26.258  5.940536       35.21236 
1 1 1 -7  -10 7  o 669.099 25.482  548.684   41.088  528.917   64.172  562.418   53.490  649.118 41.161  674.039 32.970  -24.92059      52.73773 
1 1 1 -7  -10 8  o 376.491 24.826  173.991   22.439  173.991   22.439  0.0000    0.0000  376.491 24.826  ?       ?       0.000000       24.82557 
1 1 1 -7  -10 9  o 821.581 30.428  830.332   60.249  750.666   92.980  887.990   79.101  768.691 50.380  844.707 38.892  -76.01642      63.64579 
1 1 1 -7  -10 10 o 453.511 21.331  250.788   23.290  231.001   30.595  278.052   35.914  433.228 29.427  474.842 31.506  -41.61377      43.11131 
1 1 1 -7  -10 11 o 76.686  27.954  5.8668    6.7171  0.0000    0.0000  5.8668    6.7171  ?       ?       76.686  27.954  0.000000       27.95444 
1 1 1 -7  -10 12 o 368.600 16.171  164.928   14.355  154.908   20.306  174.939   20.297  356.034 23.760  378.712 22.298  -22.67798      32.58430 
1 1 1 -7  -10 13 o 365.027 19.650  162.098   17.253  146.920   27.830  171.572   21.988  344.764 33.873  374.799 24.434  -30.03488      41.76574 
1 1 1 -7  -10 14 o 444.576 26.987  241.490   28.829  241.490   28.829  0.0000    0.0000  444.576 26.987  ?       ?       0.000000       26.98698 
1 1 1 -7  -10 15 o 506.950 30.927  314.725   37.672  312.703   42.269  322.530   83.061  504.324 34.932  498.718 70.988  5.605988       79.11752 
1 1 1 -7  -10 16 o 648.676 22.364  511.482   34.971  623.612   50.262  406.258   48.689  714.646 29.193  574.960 35.246  139.6858       45.76573 
1 1 1 -7  -10 17 o 793.188 34.553  772.256   66.008  721.878   96.351  816.811   90.612  758.394 52.956  810.410 46.508  -52.01617      70.47964 
1 1 1 -7  -10 18 o 612.815 31.000  460.516   45.714  0.0000    0.0000  460.516   45.714  ?       ?       612.815 31.000  0.000000       30.99950 
1 1 1 -7  -10 19 f 341.325 18.548  141.794   15.227  138.252   25.442  143.770   19.006  334.349 31.905  342.938 23.091  -8.589020      39.38421 
1 1 1 -7  -10 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -10 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -10 22 o 126.801 21.011  20.096    6.2071  20.579    7.7394  19.225    10.392  127.416 26.040  122.812 33.926  4.603279       42.76725 
1 1 1 -7  -10 23 o 215.430 15.157  56.611    7.8329  58.886    9.2318  50.766    14.800  219.349 17.580  200.374 31.644  18.97493       36.19910 
1 1 1 -7  -10 24 f 224.036 22.491  62.086    12.000  0.0000    0.0000  62.086    12.000  ?       ?       224.036 22.491  0.000000       22.49095 
1 1 1 -7  -10 25 o 289.385 15.921  102.318   11.080  105.492   15.498  98.999    15.847  292.241 22.130  282.663 23.433  9.577301       32.23111 
1 1 1 -7  -10 26 o 161.046 20.776  32.387    7.8898  32.627    10.372  32.058    12.154  159.626 27.931  156.596 33.182  3.030106       43.37250 
1 1 1 -7  -10 27 o 260.672 32.285  87.582    19.884  87.582    19.884  0.0000    0.0000  260.672 32.285  ?       ?       0.000000       32.28503 
1 1 1 -7  -10 28 o 78.989  27.206  7.3269    6.2847  8.5956    6.3426  -61.1808  46.608  83.505  27.318  109.002 53.298  -25.49641      59.89112 
1 1 1 -7  -10 29 o 324.219 25.286  133.618   19.636  145.210   28.144  122.623   27.410  329.952 35.909  300.796 38.637  29.15665       52.74698 
1 1 1 -7  -10 30 o 139.900 39.693  27.781    14.024  0.0000    0.0000  27.781    14.024  ?       ?       139.900 39.693  0.000000       39.69283 
1 1 1 -7  -10 31 o 159.422 19.851  32.355    7.4754  29.601    10.536  35.146    10.608  147.426 30.605  162.343 28.081  -14.91731      41.53573 
1 1 1 -7  -10 32 o 153.569 23.478  30.939    8.4286  26.878    10.860  37.093    13.367  137.852 33.058  161.023 35.355  -23.17120      48.40239 
1 1 1 -7  -10 33 o 162.635 22.938  34.792    8.7565  34.792    8.7565  0.0000    0.0000  162.635 22.938  ?       ?       0.000000       22.93780 
1 1 1 -7  -10 34 o 63.925  27.766  0.7151    7.9644  2.2584    8.1955  -25.5070  33.781  67.727  28.765  93.331  45.580  -25.60424      53.89767 
1 1 1 -7  -10 35 o 125.778 26.426  21.990    7.7690  17.100    10.139  28.946    12.092  107.026 34.503  137.584 35.996  -30.55745      49.86152 
1 1 1 -7  -9  1  o 472.931 22.934  274.012   26.107  266.423   41.153  279.122   33.773  460.808 37.311  475.034 29.596  -14.22583      47.62339 
1 1 1 -7  -9  2  o 64.060  14.993  5.1803    2.2775  4.4922    2.9357  6.2204    3.6094  60.619  18.428  70.591  20.172  -9.971333      27.32268 
1 1 1 -7  -9  3  o 232.717 24.541  67.050    13.581  0.0000    0.0000  67.050    13.581  ?       ?       232.717 24.541  0.000000       24.54080 
1 1 1 -7  -9  4  o 467.331 18.456  266.282   20.783  284.414   31.238  251.884   27.837  480.305 27.049  452.419 25.590  27.88565       37.23555 
1 1 1 -7  -9  5  o 328.962 17.549  132.002   13.887  142.984   22.344  125.090   17.726  339.928 27.460  318.966 23.177  20.96176       35.93404 
1 1 1 -7  -9  6  o 240.956 17.999  71.033    10.395  63.241    14.482  79.314    14.929  225.291 27.174  253.263 24.731  -27.97121      36.74306 
1 1 1 -7  -9  7  o 276.721 24.319  94.465    16.082  94.465    16.082  0.0000    0.0000  276.721 24.319  ?       ?       0.000000       24.31897 
1 1 1 -7  -9  8  o 153.417 10.779  28.629    3.9670  26.019    5.2858  31.996    6.0025  145.630 15.260  161.607 15.578  -15.97688      21.80706 
1 1 1 -7  -9  9  o 804.135 48.516  823.852   93.750  671.900   132.552 975.948   132.614 695.094 80.473  858.658 64.442  -163.5635      103.0955 
1 1 1 -7  -9  10 o 277.247 27.300  95.074    18.036  0.0000    0.0000  95.074    18.036  ?       ?       277.247 27.300  0.000000       27.30025 
1 1 1 -7  -9  11 o 344.222 17.841  144.240   14.776  147.643   25.191  142.456   18.244  345.528 30.511  341.282 22.264  4.245361       37.77085 
1 1 1 -7  -9  12 o 459.448 19.986  256.926   22.116  216.510   36.497  280.378   27.802  417.546 36.574  479.118 24.113  -61.57251      43.80788 
1 1 1 -7  -9  13 o 366.502 15.902  163.024   14.037  144.532   19.999  180.979   19.707  343.773 24.253  385.405 21.262  -41.63242      32.25351 
1 1 1 -7  -9  14 o 786.472 50.371  773.208   95.139  773.208   95.139  0.0000    0.0000  786.472 50.371  ?       ?       0.000000       50.37130 
1 1 1 -7  -9  15 o 291.219 14.708  102.890   10.307  158.982   14.973  52.372    14.210  361.888 17.187  205.230 29.528  156.6589       34.16606 
1 1 1 -7  -9  16 o 464.487 22.502  262.534   25.159  274.614   40.331  254.839   32.189  472.289 35.634  456.324 29.375  15.96518       46.18063 
1 1 1 -7  -9  17 o 611.333 38.047  460.695   55.875  0.0000    0.0000  460.695   55.875  ?       ?       611.333 38.047  0.000000       38.04663 
1 1 1 -7  -9  18 o 361.190 23.849  159.354   20.680  150.967   29.619  167.330   28.885  348.959 35.659  368.266 32.833  -19.30664      48.47200 
1 1 1 -7  -9  19 o 485.748 22.811  287.667   26.676  283.390   35.747  293.041   40.072  480.109 31.007  487.277 34.282  -7.168549      46.22417 
1 1 1 -7  -9  20 o 299.402 31.060  111.052   22.125  111.052   22.125  0.0000    0.0000  299.402 31.060  ?       ?       0.000000       31.05964 
1 1 1 -7  -9  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -9  22 f 91.092  20.678  10.502    4.4430  9.8546    5.1720  12.325    8.6796  88.344  23.743  100.656 31.868  -12.31181      39.74062 
1 1 1 -7  -9  23 o 346.167 29.938  148.774   24.775  0.0000    0.0000  148.774   24.775  ?       ?       346.167 29.938  0.000000       29.93834 
1 1 1 -7  -9  24 o 729.131 35.658  666.832   62.578  638.318   96.791  687.312   82.027  691.875 58.494  730.526 46.755  -38.65137      74.88362 
1 1 1 -7  -9  25 o 372.995 25.382  172.529   22.720  163.673   35.025  178.964   29.853  355.467 41.599  376.437 33.188  -20.96982      53.21608 
1 1 1 -7  -9  26 o 343.650 20.387  145.570   16.838  135.643   20.818  164.347   28.633  329.379 26.401  359.185 33.402  -29.80621      42.57569 
1 1 1 -7  -9  27 o 351.774 37.579  161.705   31.421  161.705   31.421  0.0000    0.0000  351.774 37.579  ?       ?       0.000000       37.57934 
1 1 1 -7  -9  28 o 458.035 23.940  263.104   26.381  243.875   35.067  288.174   40.041  432.982 33.815  469.011 35.629  -36.02823      49.12093 
1 1 1 -7  -9  29 o 261.718 23.731  86.748    14.832  86.340    20.512  87.196    21.472  254.944 34.186  255.105 35.852  -0.1609650     49.53822 
1 1 1 -7  -9  30 o 206.377 26.950  55.403    13.107  0.0000    0.0000  55.403    13.107  ?       ?       206.377 26.950  0.000000       26.95029 
1 1 1 -7  -9  31 o 95.611  29.795  12.182    7.6166  0.4802    9.3428  35.370    13.152  69.728  30.180  158.803 35.226  -89.07489      46.38657 
1 1 1 -7  -9  32 o 274.679 20.908  96.459    13.761  118.940   23.435  84.628    17.000  292.790 33.772  251.306 28.524  41.48380       44.20579 
1 1 1 -7  -9  33 o 91.574  28.987  11.443    7.1812  11.443    7.1812  0.0000    0.0000  91.574  28.987  ?       ?       0.000000       28.98680 
1 1 1 -7  -9  34 o 146.576 25.743  29.305    8.7774  39.953    11.367  13.581    13.813  169.337 28.838  100.473 39.285  68.86338       48.73321 
1 1 1 -7  -8  1  o 486.047 21.529  289.135   25.201  270.254   41.071  300.535   31.915  463.710 36.993  493.685 26.878  -29.97519      45.72684 
1 1 1 -7  -8  2  o 177.628 18.272  38.811    7.7239  0.0000    0.0000  38.811    7.7239  ?       ?       177.628 18.272  0.000000       18.27173 
1 1 1 -7  -8  3  o 629.907 24.411  487.048   37.053  520.590   67.554  472.615   44.314  639.569 44.019  617.987 29.789  21.58154       53.15109 
1 1 1 -7  -8  4  o 117.234 14.643  16.937    4.0542  16.722    5.5332  17.187    5.9575  115.378 20.621  116.757 21.940  -1.378517      30.10970 
1 1 1 -7  -8  5  o 711.179 25.538  621.705   43.776  611.435   68.367  628.841   56.992  695.604 40.890  710.810 33.303  -15.20520      52.73653 
1 1 1 -7  -8  6  o 318.384 20.945  124.294   16.010  124.294   16.010  0.0000    0.0000  318.384 20.945  ?       ?       0.000000       20.94504 
1 1 1 -7  -8  7  o 580.632 22.251  412.776   31.134  414.783   40.878  410.003   48.044  579.052 29.337  572.836 34.905  6.215454       45.59646 
1 1 1 -7  -8  8  o 91.662  13.674  10.411    2.9336  7.5449    4.4003  12.704    3.9360  77.672  22.298  100.915 16.742  -23.24240      27.88342 
1 1 1 -7  -8  9  o 292.854 19.884  105.004   13.975  0.0000    0.0000  105.004   13.975  ?       ?       292.854 19.884  0.000000       19.88377 
1 1 1 -7  -8  10 o 427.200 16.267  221.947   16.746  212.145   24.043  231.182   23.338  415.811 24.053  434.604 22.318  -18.79349      32.81229 
1 1 1 -7  -8  11 o 38.252  15.622  0.6304    2.2828  1.0681    2.8187  -0.2038   3.8918  43.632  17.524  45.895  19.667  -2.263351      26.34140 
1 1 1 -7  -8  12 o 225.467 14.235  61.829    7.7089  64.470    13.217  60.468    9.4903  228.648 24.316  222.484 17.817  6.164276       30.14544 
1 1 1 -7  -8  13 o 70.068  17.888  6.1834    3.0360  6.1834    3.0360  0.0000    0.0000  70.068  17.888  ?       ?       0.000000       17.88840 
1 1 1 -7  -8  14 o 448.067 23.020  244.680   24.819  346.837   38.972  174.988   32.190  531.916 30.476  375.915 35.905  156.0015       47.09467 
1 1 1 -7  -8  15 o 884.555 36.385  960.905   77.535  849.768   124.216 1031.85   99.243  817.586 63.426  912.500 45.190  -94.91376      77.87836 
1 1 1 -7  -8  16 o 846.704 52.784  895.868   107.363 0.0000    0.0000  895.868   107.363 ?       ?       846.704 52.784  0.000000       52.78447 
1 1 1 -7  -8  17 o 158.743 16.246  30.829    6.1385  26.456    8.1059  36.709    9.3993  145.699 23.870  172.325 23.180  -26.62613      33.27312 
1 1 1 -7  -8  18 o 247.442 12.772  74.262    7.6041  63.245    10.461  86.607    11.073  227.551 19.221  266.784 17.285  -39.23343      25.84998 
1 1 1 -7  -8  19 f 310.975 29.332  119.213   21.762  119.213   21.762  0.0000    0.0000  310.975 29.332  ?       ?       0.000000       29.33245 
1 1 1 -7  -8  20 o 327.148 21.004  130.641   16.502  131.940   18.103  124.258   40.132  328.421 22.977  309.023 55.847  19.39798       60.38851 
1 1 1 -7  -8  21 o 168.055 15.209  34.510    6.1039  37.646    9.3747  32.201    8.0422  174.347 22.819  161.339 21.156  13.00726       31.11766 
1 1 1 -7  -8  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -8  23 o 295.330 30.365  108.623   21.342  0.0000    0.0000  108.623   21.342  ?       ?       295.330 30.365  0.000000       30.36534 
1 1 1 -7  -8  24 o 270.341 14.940  89.051    9.7130  100.346   13.896  78.261    13.582  285.949 20.260  251.822 22.580  34.12697       30.33670 
1 1 1 -7  -8  25 o 361.986 24.814  162.323   21.555  158.328   31.682  165.765   29.410  351.608 37.922  361.814 34.071  -10.20569      50.97919 
1 1 1 -7  -8  26 o 272.973 20.730  92.090    13.559  92.090    13.559  0.0000    0.0000  272.973 20.730  ?       ?       0.000000       20.72994 
1 1 1 -7  -8  27 f 410.468 22.437  209.271   22.150  214.601   38.585  206.651   27.050  403.594 40.131  404.834 27.846  -1.240601      48.84608 
1 1 1 -7  -8  28 o 170.624 18.922  36.350    7.6635  32.858    9.9300  41.493    12.051  159.523 26.728  178.795 28.904  -19.27226      39.36783 
1 1 1 -7  -8  29 o 346.808 26.880  153.762   22.330  0.0000    0.0000  153.762   22.330  ?       ?       346.808 26.880  0.000000       26.87968 
1 1 1 -7  -8  30 o 280.576 21.966  99.585    14.760  107.349   22.748  93.939    19.399  282.759 34.004  266.819 30.672  15.94064       45.79362 
1 1 1 -7  -8  31 o 412.771 22.239  216.867   22.080  219.850   30.508  213.585   31.998  405.432 31.413  396.682 33.731  8.750519       46.09342 
1 1 1 -7  -8  32 o 284.493 35.640  114.092   23.943  114.092   23.943  0.0000    0.0000  284.493 35.640  ?       ?       0.000000       35.64023 
1 1 1 -7  -8  33 o 63.993  25.394  3.5515    5.8482  0.8125    6.8950  10.574    11.040  60.855  26.129  92.689  35.419  -31.83368      44.01394 
1 1 1 -7  -8  34 o 139.821 25.025  26.566    8.1373  34.200    9.9849  11.470    14.042  157.522 27.241  96.703  39.017  60.81888       47.58545 
1 1 1 -7  -7  1  o 971.355 49.537  1210.75   115.785 1295.68   230.365 1182.04   133.931 914.521 106.318 948.407 58.782  -33.88562      121.4859 
1 1 1 -7  -7  2  o 103.768 18.056  13.473    4.3592  0.0000    0.0000  13.473    4.3592  ?       ?       103.768 18.056  0.000000       18.05581 
1 1 1 -7  -7  3  f 343.897 14.520  143.751   12.028  133.478   19.924  149.641   15.087  329.034 25.275  350.265 17.901  -21.23123      30.97175 
1 1 1 -7  -7  4  f 200.508 14.728  49.049    7.0797  50.689    10.276  47.567    9.7675  202.707 21.317  196.375 20.924  6.331955       29.87047 
1 1 1 -7  -7  5  o 282.807 23.201  98.469    15.702  98.469    15.702  0.0000    0.0000  282.807 23.201  ?       ?       0.000000       23.20086 
1 1 1 -7  -7  6  o 664.232 28.224  544.260   45.158  538.054   64.368  550.274   63.369  652.701 41.056  660.901 39.902  -8.200623      57.25178 
1 1 1 -7  -7  7  o 959.859 44.343  1170.94   102.480 735.076   144.579 1611.04   145.279 713.156 85.688  1112.54 54.252  -399.3861      101.4184 
1 1 1 -7  -7  8  o 544.230 28.840  366.368   37.757  0.0000    0.0000  366.368   37.757  ?       ?       544.230 28.840  0.000000       28.83985 
1 1 1 -7  -7  9  o 251.626 13.651  77.018    8.2617  74.710    10.211  81.393    14.059  247.254 17.213  256.964 22.901  -9.709793      28.64879 
1 1 1 -7  -7  10 o 166.277 11.247  33.630    4.4882  35.332    5.2817  29.210    8.5137  170.245 12.948  152.740 23.869  17.50450       27.15416 
1 1 1 -7  -7  11 o 466.502 25.836  267.396   28.984  256.538   41.646  277.596   40.364  452.084 38.524  471.632 35.715  -19.54779      52.53225 
1 1 1 -7  -7  12 o 759.456 55.334  741.214   100.758 741.214   100.758 0.0000    0.0000  759.456 55.334  ?       ?       0.000000       55.33355 
1 1 1 -7  -7  13 o 247.217 12.236  74.137    7.2800  109.332   10.545  42.087    10.063  300.072 14.600  184.513 23.094  115.5590       27.32221 
1 1 1 -7  -7  14 o 698.997 26.591  596.471   44.791  550.162   70.904  627.224   57.780  664.606 44.445  714.457 33.592  -49.85083      55.71221 
1 1 1 -7  -7  15 o 356.350 31.822  156.371   27.089  0.0000    0.0000  156.371   27.089  ?       ?       356.350 31.822  0.000000       31.82159 
1 1 1 -7  -7  16 o 582.814 24.074  413.422   33.800  368.083   44.657  474.235   51.719  547.608 33.945  621.641 34.598  -74.03284      48.46928 
1 1 1 -7  -7  17 o 247.358 14.314  74.280    8.5114  69.978    14.814  76.400    10.399  238.432 26.164  250.552 17.298  -12.11984      31.36530 
1 1 1 -7  -7  18 o 102.018 12.751  12.784    3.0722  13.754    3.4654  9.2250    6.6409  105.708 13.916  87.774  27.886  17.93411       31.16558 
1 1 1 -7  -7  19 o 225.631 26.154  62.864    13.983  62.864    13.983  0.0000    0.0000  225.631 26.154  ?       ?       0.000000       26.15380 
1 1 1 -7  -7  20 o 325.871 18.116  129.253   14.196  119.452   24.067  134.482   17.580  310.317 32.611  331.766 22.075  -21.44907      39.37960 
1 1 1 -7  -7  21 o 507.163 23.350  314.140   28.513  294.493   39.233  336.134   41.510  488.001 33.504  521.638 33.133  -33.63629      47.11982 
1 1 1 -7  -7  22 o 256.544 20.117  80.572    12.360  0.0000    0.0000  80.572    12.360  ?       ?       256.544 20.117  0.000000       20.11671 
1 1 1 -7  -7  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -7  24 o 247.133 19.038  74.918    11.272  65.941    16.061  83.632    15.823  229.067 29.743  259.602 25.578  -30.53471      39.22873 
1 1 1 -7  -7  25 o 364.726 25.948  165.184   22.699  165.184   22.699  0.0000    0.0000  364.726 25.948  ?       ?       0.000000       25.94842 
1 1 1 -7  -7  26 o 592.838 35.016  447.853   49.893  387.043   70.199  509.928   70.925  530.335 55.656  618.958 47.834  -88.62335      73.38718 
1 1 1 -7  -7  27 o 230.150 15.089  64.973    8.3375  65.453    10.322  64.071    14.142  230.018 18.750  224.868 26.562  5.150269       32.51358 
1 1 1 -7  -7  28 o 319.898 31.140  132.240   23.745  0.0000    0.0000  132.240   23.745  ?       ?       319.898 31.140  0.000000       31.13971 
1 1 1 -7  -7  29 o 349.675 19.051  152.050   16.022  157.967   22.096  145.490   23.266  351.925 26.194  335.669 28.994  16.25592       39.07390 
1 1 1 -7  -7  30 o 58.777  24.811  0.9424    6.0351  0.7437    7.3226  1.3631    10.656  63.494  27.087  75.929  32.540  -12.43459      42.33828 
1 1 1 -7  -7  31 o 278.194 34.385  106.147   22.603  106.147   22.603  0.0000    0.0000  278.194 34.385  ?       ?       0.000000       34.38480 
1 1 1 -7  -7  32 o 114.285 24.819  17.544    6.6512  23.163    7.8779  3.5966    12.412  131.283 25.776  82.619  35.255  48.66343       43.67304 
1 1 1 -7  -7  33 o 233.922 21.691  70.986    12.110  65.259    16.666  77.392    17.627  214.770 33.213  235.463 31.822  -20.69266      45.99779 
1 1 1 -7  -7  34 o 85.858  35.390  7.2484    11.856  0.0000    0.0000  7.2484    11.856  ?       ?       85.858  35.390  0.000000       35.38987 
1 1 1 -7  -6  1  o 109.689 9.8892  14.673    2.5907  0.0000    0.0000  14.673    2.5907  ?       ?       109.689 9.8892  0.000000       9.889164 
1 1 1 -7  -6  2  o 349.424 16.886  148.637   14.203  134.591   23.683  156.526   17.748  329.396 30.114  357.869 20.630  -28.47287      36.50295 
1 1 1 -7  -6  3  o 648.343 35.522  522.699   55.389  475.549   78.988  568.314   77.692  606.458 54.530  667.843 48.517  -61.38495      72.98927 
1 1 1 -7  -6  4  o 359.358 22.351  158.187   19.295  158.187   19.295  0.0000    0.0000  359.358 22.351  ?       ?       0.000000       22.35078 
1 1 1 -7  -6  5  o 662.594 29.013  541.137   46.298  493.495   74.949  570.534   58.874  619.850 50.522  676.553 36.176  -56.70331      62.13854 
1 1 1 -7  -6  6  o 195.576 14.834  46.681    6.9519  45.834    10.182  47.421    9.5149  192.455 22.328  196.192 20.385  -3.737061      30.23377 
1 1 1 -7  -6  7  o 305.397 15.953  113.604   11.721  97.579    22.168  119.824   13.810  278.555 33.644  313.222 18.343  -34.66696      38.31929 
1 1 1 -7  -6  8  o 179.708 14.316  39.434    6.1597  0.0000    0.0000  39.434    6.1597  ?       ?       179.708 14.316  0.000000       14.31575 
1 1 1 -7  -6  9  o 347.374 20.442  147.763   17.068  133.169   24.663  161.178   23.645  326.422 31.694  360.881 27.342  -34.45923      41.85832 
1 1 1 -7  -6  10 o 305.437 19.357  114.128   14.201  107.054   20.500  120.654   19.690  293.244 29.350  312.357 26.356  -19.11279      39.44695 
1 1 1 -7  -6  11 o 350.062 21.646  150.113   18.204  150.113   18.204  0.0000    0.0000  350.062 21.646  ?       ?       0.000000       21.64607 
1 1 1 -7  -6  12 f 479.464 15.806  279.241   18.271  309.345   23.965  237.453   28.235  503.810 19.741  439.484 26.738  64.32639       33.23575 
1 1 1 -7  -6  13 o 469.269 20.585  268.286   23.264  248.270   32.071  290.517   33.799  449.128 29.745  486.233 28.923  -37.10461      41.48845 
1 1 1 -7  -6  14 o 373.046 23.886  170.053   21.399  0.0000    0.0000  170.053   21.399  ?       ?       373.046 23.886  0.000000       23.88595 
1 1 1 -7  -6  15 f 248.203 17.744  75.033    10.562  74.525    15.081  75.521    14.798  246.145 25.759  247.924 25.067  -1.778381      35.94262 
1 1 1 -7  -6  16 o 513.153 18.584  319.531   22.986  298.738   33.370  338.303   31.707  494.482 28.068  526.938 24.995  -32.45660      37.58410 
1 1 1 -7  -6  17 o 507.582 24.585  313.879   30.037  297.418   48.438  324.164   38.288  489.949 41.335  514.483 30.969  -24.53384      51.64958 
1 1 1 -7  -6  18 o 495.624 33.983  302.197   40.417  302.197   40.417  0.0000    0.0000  495.624 33.983  ?       ?       0.000000       33.98340 
1 1 1 -7  -6  19 o 323.215 16.987  126.971   13.209  124.802   16.972  130.303   21.034  319.672 22.128  325.774 26.986  -6.101990      34.89815 
1 1 1 -7  -6  20 o 490.684 28.226  295.274   33.296  291.806   49.860  298.066   44.731  482.745 43.239  489.874 38.122  -7.129242      57.64444 
1 1 1 -7  -6  21 o 209.079 18.462  53.492    9.2235  0.0000    0.0000  53.492    9.2235  ?       ?       209.079 18.462  0.000000       18.46224 
1 1 1 -7  -6  22 o 785.906 35.898  766.425   67.931  718.663   106.213 799.487   88.368  743.449 59.677  795.692 46.200  -52.24353      75.47044 
1 1 1 -7  -6  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -6  24 o 481.865 33.830  290.899   39.106  290.899   39.106  0.0000    0.0000  481.865 33.830  ?       ?       0.000000       33.83001 
1 1 1 -7  -6  25 o 187.680 17.985  43.395    8.0494  50.443    11.020  35.333    11.785  201.251 23.100  165.932 30.544  35.31871       38.29560 
1 1 1 -7  -6  26 f 215.451 14.231  56.769    7.3607  54.947    9.1539  60.100    12.381  211.097 18.137  219.257 23.770  -8.159882      29.89940 
1 1 1 -7  -6  27 o 424.088 64.383  267.548   63.850  0.0000    0.0000  267.548   63.850  ?       ?       424.088 64.383  0.000000       64.38274 
1 1 1 -7  -6  28 o 232.587 13.860  66.350    7.7473  68.623    9.9230  62.802    12.398  235.433 17.585  223.040 23.372  12.39305       29.24859 
1 1 1 -7  -6  29 o 511.041 32.959  342.613   40.447  297.069   62.177  376.023   53.255  437.568 60.473  521.804 42.645  -84.23630      73.99744 
1 1 1 -7  -6  30 o 103.263 24.914  14.105    6.1391  14.105    6.1391  0.0000    0.0000  103.263 24.914  ?       ?       0.000000       24.91399 
1 1 1 -7  -6  31 o 225.887 20.787  64.962    11.209  62.041    15.609  68.072    16.107  214.154 31.099  224.940 30.440  -10.78604      43.51721 
1 1 1 -7  -6  32 o 111.473 19.179  16.090    4.9754  19.391    6.2328  10.291    8.2605  121.421 22.075  89.150  31.164  32.27068       38.19023 
1 1 1 -7  -6  33 o 141.057 36.135  29.573    12.359  0.0000    0.0000  29.573    12.359  ?       ?       141.057 36.135  0.000000       36.13458 
1 1 1 -7  -6  34 o 54.559  23.725  0.0652    5.8288  0.1947    5.9857  -2.3089   25.625  55.501  24.089  96.241  44.897  -40.74021      50.95104 
1 1 1 -7  -5  1  o 404.006 15.780  198.278   15.361  193.077   22.275  202.994   21.212  397.177 23.333  407.671 21.630  -10.49384      31.81624 
1 1 1 -7  -5  2  o 180.534 9.9560  39.537    4.3225  38.902    5.6548  40.429    6.7043  178.739 13.198  181.952 15.407  -3.213150      20.28652 
1 1 1 -7  -5  3  o 47.369  15.410  2.6229    2.0198  2.6229    2.0198  0.0000    0.0000  47.369  15.410  ?       ?       0.000000       15.41049 
1 1 1 -7  -5  4  o 287.663 15.277  100.629   10.572  94.330    13.686  109.952   16.648  277.642 20.563  299.342 23.218  -21.69925      31.01476 
1 1 1 -7  -5  5  o 296.535 15.272  106.935   10.896  111.665   13.731  98.891    17.906  302.457 18.899  282.990 26.518  19.46619       32.56346 
1 1 1 -7  -5  6  o 205.560 10.005  51.239    4.9501  45.882    6.9455  56.768    7.0567  193.918 14.951  215.998 13.601  -22.07950      20.21205 
1 1 1 -7  -5  7  o 99.453  19.408  12.454    4.4925  0.0000    0.0000  12.454    4.4925  ?       ?       99.453  19.408  0.000000       19.40776 
1 1 1 -7  -5  8  o 198.946 11.571  48.098    5.5336  37.914    9.5630  53.225    6.7848  174.565 23.270  209.072 13.514  -34.50690      26.90978 
1 1 1 -7  -5  9  o 117.042 13.538  16.834    3.7550  15.198    5.1193  18.738    5.5246  109.976 20.018  122.554 19.311  -12.57895      27.81424 
1 1 1 -7  -5  10 o 564.864 32.304  396.717   43.870  396.717   43.870  0.0000    0.0000  564.864 32.304  ?       ?       0.000000       32.30403 
1 1 1 -7  -5  11 o 235.289 15.193  67.480    8.5844  93.340    12.282  42.777    12.004  276.311 18.518  184.573 27.800  91.73753       33.40261 
1 1 1 -7  -5  12 o 339.234 16.958  140.112   13.844  125.020   22.410  149.425   17.605  317.570 29.570  349.585 20.956  -32.01486      36.24227 
1 1 1 -7  -5  13 o 688.489 51.238  601.804   84.556  0.0000    0.0000  601.804   84.556  ?       ?       688.489 51.238  0.000000       51.23786 
1 1 1 -7  -5  14 o 458.131 21.263  255.580   23.453  232.802   49.771  262.082   26.590  429.185 48.906  463.418 23.847  -34.23221      54.41015 
1 1 1 -7  -5  15 o 146.566 11.198  26.122    3.9323  24.612    4.6909  29.691    7.2125  141.951 13.864  155.236 19.687  -13.28499      24.07891 
1 1 1 -7  -5  16 o 468.893 18.276  266.804   20.649  244.762   30.260  286.012   28.247  447.423 28.156  484.557 24.223  -37.13367      37.14207 
1 1 1 -7  -5  17 o 458.355 39.159  259.823   42.918  259.823   42.918  0.0000    0.0000  458.355 39.159  ?       ?       0.000000       39.15894 
1 1 1 -7  -5  18 o 185.003 12.440  41.582    5.5240  33.229    9.5884  45.732    6.7584  163.420 25.105  193.840 14.548  -30.41997      29.01524 
1 1 1 -7  -5  19 o 247.941 14.312  74.671    8.5304  72.774    11.108  77.399    13.318  244.176 18.992  251.375 22.172  -7.199005      29.19452 
1 1 1 -7  -5  20 o 120.682 18.763  18.092    5.2891  0.0000    0.0000  18.092    5.2891  ?       ?       120.682 18.763  0.000000       18.76278 
1 1 1 -7  -5  21 o 403.616 24.614  199.488   23.870  188.382   36.832  207.530   31.343  387.691 39.921  409.742 31.937  -22.05093      51.12424 
1 1 1 -7  -5  22 o 493.446 21.809  297.334   25.917  286.276   37.611  307.333   35.763  480.770 32.597  499.232 29.808  -18.46231      44.17091 
1 1 1 -7  -5  23 o 295.679 32.435  109.398   22.773  109.398   22.773  0.0000    0.0000  295.679 32.435  ?       ?       0.000000       32.43454 
1 1 1 -7  -5  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -5  25 o 255.418 15.138  79.691    9.2931  82.542    17.895  78.639    10.874  255.866 29.509  253.123 17.911  2.743683       34.51892 
1 1 1 -7  -5  26 o 231.582 23.969  67.059    13.208  0.0000    0.0000  67.059    13.208  ?       ?       231.582 23.969  0.000000       23.96943 
1 1 1 -7  -5  27 o 102.766 16.539  13.253    3.9642  12.217    4.7494  15.631    7.1979  97.673  20.780  109.456 27.325  -11.78316      34.32882 
1 1 1 -7  -5  28 o 333.101 18.596  137.449   14.895  129.828   26.721  140.884   17.941  313.059 36.010  335.404 22.283  -22.34509      42.34689 
1 1 1 -7  -5  29 o 101.514 17.167  13.053    4.0574  11.874    4.6038  17.156    8.5864  95.892  20.507  113.109 30.676  -17.21694      36.89885 
1 1 1 -7  -5  30 o 332.502 27.600  143.784   21.956  136.063   27.218  158.166   37.149  315.299 36.426  326.147 48.667  -10.84781      60.78893 
1 1 1 -7  -5  31 o 134.736 15.351  22.761    4.9043  23.572    6.1498  21.344    8.1286  135.734 19.311  125.620 27.562  10.11456       33.65338 
1 1 1 -7  -5  32 o 68.112  29.331  1.1329    8.7373  0.0000    0.0000  1.1329    8.7373  ?       ?       68.112  29.331  0.000000       29.33136 
1 1 1 -7  -5  33 o 334.345 17.608  141.629   14.163  127.149   19.418  158.087   20.701  307.899 26.377  345.194 25.010  -37.29547      36.34844 
1 1 1 -7  -5  34 o 118.878 21.921  18.867    6.0597  23.901    7.7291  10.835    9.7619  132.343 25.109  90.532  33.580  41.81139       41.92970 
1 1 1 -7  -4  1  o 548.506 21.000  366.507   27.758  355.677   50.063  371.314   33.355  534.390 39.074  551.017 25.139  -16.62726      46.46252 
1 1 1 -7  -4  2  o 721.188 41.590  648.761   72.105  649.204   89.161  647.924   122.585 715.017 52.007  697.269 73.947  17.74768       90.40372 
1 1 1 -7  -4  3  o 645.270 36.201  515.781   56.168  515.781   56.168  0.0000    0.0000  645.270 36.201  ?       ?       0.000000       36.20055 
1 1 1 -7  -4  4  o 425.087 15.547  219.379   15.929  199.868   24.872  232.945   20.740  403.701 25.652  437.307 19.695  -33.60587      32.34068 
1 1 1 -7  -4  5  o 205.939 10.867  51.453    5.3836  44.330    7.2194  60.376    8.0803  190.529 15.838  222.649 15.122  -32.11990      21.89798 
1 1 1 -7  -4  6  o 265.114 16.732  85.664    10.655  0.0000    0.0000  85.664    10.655  ?       ?       265.114 16.732  0.000000       16.73220 
1 1 1 -7  -4  7  o 402.651 14.582  196.898   14.152  185.117   20.532  207.559   19.532  388.901 21.958  412.414 19.674  -23.51236      29.48215 
1 1 1 -7  -4  8  o 116.125 12.357  16.522    3.4113  15.459    5.0804  17.394    4.6033  111.031 19.673  118.523 16.537  -7.492249      25.70018 
1 1 1 -7  -4  9  o 637.795 36.104  508.967   55.365  508.967   55.365  0.0000    0.0000  637.795 36.104  ?       ?       0.000000       36.10363 
1 1 1 -7  -4  10 o 271.497 15.051  89.771    9.8270  131.531   16.223  65.566    12.351  327.663 20.612  230.499 22.480  97.16434       30.49918 
1 1 1 -7  -4  11 o 315.679 13.615  121.064   10.352  133.006   14.316  107.975   14.987  330.142 18.030  296.743 21.056  33.39972       27.72064 
1 1 1 -7  -4  12 o 522.833 20.824  333.565   26.233  335.183   44.512  332.704   32.471  518.719 35.762  520.623 25.916  -1.904724      44.16533 
1 1 1 -7  -4  13 o 147.109 12.843  26.398    4.5157  0.0000    0.0000  26.398    4.5157  ?       ?       147.109 12.843  0.000000       12.84336 
1 1 1 -7  -4  14 o 185.832 14.353  42.059    6.3894  46.618    9.9848  38.897    8.3146  194.686 21.607  177.938 19.684  16.74850       29.22845 
1 1 1 -7  -4  15 o 537.192 26.471  352.190   34.225  345.397   56.741  356.075   42.909  526.565 45.067  538.491 33.167  -11.92511      55.95555 
1 1 1 -7  -4  16 o 409.660 32.345  206.193   31.731  206.193   31.731  0.0000    0.0000  409.660 32.345  ?       ?       0.000000       32.34526 
1 1 1 -7  -4  17 o 846.229 44.243  886.050   90.074  847.383   129.397 922.401   125.462 815.265 66.315  854.061 61.254  -38.79657      90.27576 
1 1 1 -7  -4  18 f 527.413 21.898  338.405   27.823  306.628   39.762  368.889   38.945  499.451 33.164  549.000 29.491  -49.54852      44.37978 
1 1 1 -7  -4  19 o 714.492 34.375  628.203   59.121  0.0000    0.0000  628.203   59.121  ?       ?       714.492 34.375  0.000000       34.37508 
1 1 1 -7  -4  20 o 382.888 20.371  178.654   18.763  169.590   29.481  184.824   24.325  370.074 33.354  388.304 26.099  -18.22983      42.35180 
1 1 1 -7  -4  21 o 161.240 16.099  31.839    6.1830  29.205    8.9904  34.204    8.5170  152.710 25.268  166.246 21.741  -13.53632      33.33405 
1 1 1 -7  -4  22 f 605.969 27.875  451.337   40.671  411.894   51.461  516.970   66.382  574.763 37.287  640.806 43.160  -66.04388      57.03638 
1 1 1 -7  -4  23 o 284.908 20.986  99.581    14.333  93.251    19.911  106.390   20.650  273.139 30.727  292.274 29.677  -19.13455      42.71798 
1 1 1 -7  -4  24 o 255.968 46.805  86.602    27.859  0.0000    0.0000  86.602    27.859  ?       ?       255.968 46.805  0.000000       46.80515 
1 1 1 -7  -4  25 o 409.842 20.225  206.422   19.950  178.523   28.033  235.051   28.397  376.486 31.119  434.353 27.217  -57.86673      41.34216 
1 1 1 -7  -4  26 o 312.584 21.821  121.121   16.364  150.802   107.313 120.415   16.558  268.958 108.091 311.540 22.159  -42.58185      110.3391 
1 1 1 -7  -4  27 o 327.267 18.147  132.142   14.282  132.709   18.786  131.366   21.985  325.324 24.089  321.218 28.649  4.105804       37.43109 
1 1 1 -7  -4  28 o 45.363  18.518  1.0093    3.2065  2.3871    4.6573  -0.2324   4.4212  57.260  22.681  48.360  20.845  8.900883       30.80532 
1 1 1 -7  -4  29 o 56.679  22.792  2.1049    4.7742  2.1049    4.7742  0.0000    0.0000  56.679  22.792  ?       ?       0.000000       22.79185 
1 1 1 -7  -4  30 o 56.129  19.785  3.5314    3.3342  5.6221    4.0579  -0.8127   5.8494  67.372  21.838  53.769  23.566  13.60297       32.12819 
1 1 1 -7  -4  31 o 210.192 25.756  58.119    12.797  0.0000    0.0000  58.119    12.797  ?       ?       210.192 25.756  0.000000       25.75637 
1 1 1 -7  -4  32 o 231.796 13.481  66.652    7.5118  66.042    10.838  67.217    10.421  227.145 19.966  229.810 18.951  -2.665024      27.52795 
1 1 1 -7  -4  33 o 100.099 22.755  13.517    5.3741  18.598    6.9481  5.9516    8.4785  116.526 25.415  76.878  30.554  39.64850       39.74294 
1 1 1 -7  -3  1  o 397.694 15.437  191.944   14.793  191.443   21.157  192.423   20.691  396.043 22.217  397.166 21.661  -1.123199      31.02893 
1 1 1 -7  -3  2  o 419.355 20.930  214.322   21.123  214.322   21.123  0.0000    0.0000  419.355 20.930  ?       ?       0.000000       20.93032 
1 1 1 -7  -3  3  o 355.244 12.743  152.943   10.911  151.014   14.383  155.559   16.745  352.453 16.953  357.331 19.485  -4.878174      25.82737 
1 1 1 -7  -3  4  o 370.268 15.532  166.474   13.853  138.581   18.163  205.265   21.420  336.626 22.478  410.135 21.710  -73.50854      31.25084 
1 1 1 -7  -3  5  o 266.784 17.350  86.748    11.114  0.0000    0.0000  86.748    11.114  ?       ?       266.784 17.350  0.000000       17.34989 
1 1 1 -7  -3  6  o 105.578 7.9938  13.549    2.0224  11.965    2.8179  15.232    2.9042  98.690  12.078  111.671 10.911  -12.98093      16.27723 
1 1 1 -7  -3  7  o 302.639 12.488  111.122   9.1045  112.099   14.915  110.541   11.495  302.678 20.532  301.380 15.854  1.297516       25.94029 
1 1 1 -7  -3  8  o 318.685 17.185  123.831   13.173  123.831   13.173  0.0000    0.0000  318.685 17.185  ?       ?       0.000000       17.18528 
1 1 1 -7  -3  9  o 176.715 18.899  38.461    7.9378  38.461    7.9378  0.0000    0.0000  176.715 18.899  ?       ?       0.000000       18.89873 
1 1 1 -7  -3  10 o 269.416 12.981  88.203    8.4186  142.686   13.976  57.180    10.546  342.121 16.974  215.530 20.516  126.5913       26.62744 
1 1 1 -7  -3  11 o 205.810 10.950  51.425    5.4212  51.746    7.3428  51.040    8.0378  205.961 14.867  204.306 16.434  1.655212       22.16134 
1 1 1 -7  -3  12 o 481.607 27.030  285.172   31.302  0.0000    0.0000  285.172   31.302  ?       ?       481.607 27.030  0.000000       27.02980 
1 1 1 -7  -3  13 o 340.830 14.843  141.026   12.184  149.686   17.404  132.704   17.063  350.243 20.675  329.545 21.565  20.69827       29.87484 
1 1 1 -7  -3  14 o 897.638 33.005  988.930   71.403  942.607   110.208 1022.44   93.738  865.164 53.018  907.628 42.900  -42.46387      68.20084 
1 1 1 -7  -3  15 o 426.684 21.856  221.600   22.439  221.600   22.439  0.0000    0.0000  426.684 21.856  ?       ?       0.000000       21.85571 
1 1 1 -7  -3  16 o 951.644 33.199  1107.91   76.157  1088.57   108.453 1126.72   106.968 936.484 48.130  953.603 46.604  -17.11823      66.99605 
1 1 1 -7  -3  17 o 288.471 13.675  100.892   9.4966  91.007    13.082  111.907   13.808  273.229 19.969  303.263 18.955  -30.03400      27.53291 
1 1 1 -7  -3  18 o 67.347  22.102  5.2758    4.1503  0.0000    0.0000  5.2758    4.1503  ?       ?       67.347  22.102  0.000000       22.10175 
1 1 1 -7  -3  19 o 202.064 14.633  49.700    7.0900  49.070    11.977  50.039    8.7971  199.089 25.502  202.299 18.207  -3.210083      31.33456 
1 1 1 -7  -3  20 o 638.471 27.270  498.985   41.938  486.127   62.038  509.806   56.912  624.588 41.375  641.719 36.891  -17.13104      55.43274 
1 1 1 -7  -3  21 o 959.016 45.079  1154.34   104.078 1145.69   135.444 1166.81   162.637 941.829 59.877  936.498 72.498  5.330994       94.02787 
1 1 1 -7  -3  22 o 642.221 40.942  517.711   63.150  517.711   63.150  0.0000    0.0000  642.221 40.942  ?       ?       0.000000       40.94246 
1 1 1 -7  -3  23 o 223.346 15.279  60.862    8.1891  61.765    13.436  60.329    10.329  222.950 25.416  221.620 19.504  1.330231       32.03709 
1 1 1 -7  -3  24 o 266.857 15.119  86.879    9.7009  84.837    17.845  87.736    11.558  260.092 28.907  267.590 17.995  -7.497772      34.05062 
1 1 1 -7  -3  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -3  26 f 409.588 20.458  207.171   20.166  178.893   36.477  219.617   24.201  367.673 41.837  420.002 23.966  -52.32965      48.21580 
1 1 1 -7  -3  27 o 42.537  18.280  -0.1645   3.3800  -2.2846   4.6291  2.2564    4.9466  44.702  20.183  58.206  23.270  -13.50470      30.80328 
1 1 1 -7  -3  28 o 69.197  22.245  5.8794    4.2162  5.8794    4.2162  0.0000    0.0000  69.197  22.245  ?       ?       0.000000       22.24481 
1 1 1 -7  -3  29 o 269.337 14.273  89.332    9.2476  90.933    18.977  88.834    10.590  262.875 30.465  267.713 16.465  -4.837769      34.62939 
1 1 1 -7  -3  30 o 131.078 16.999  21.675    5.2527  23.831    7.6830  19.784    7.1976  134.660 24.537  122.153 25.242  12.50731       35.20198 
1 1 1 -7  -3  31 o 133.563 21.883  23.275    6.8121  0.0000    0.0000  23.275    6.8121  ?       ?       133.563 21.883  0.000000       21.88310 
1 1 1 -7  -3  32 o 162.089 17.902  33.466    6.8889  39.032    10.311  28.979    9.2583  170.712 25.825  145.843 27.298  24.86972       37.57761 
1 1 1 -7  -3  33 o 78.541  20.122  8.2137    3.8323  6.7388    5.2726  9.8655    5.5799  72.787  24.924  85.096  25.303  -12.30907      35.51711 
1 1 1 -7  -2  1  o 352.192 27.287  152.331   23.021  152.331   23.021  0.0000    0.0000  352.192 27.287  ?       ?       0.000000       27.28747 
1 1 1 -7  -2  2  o 138.331 6.5613  23.166    2.1850  27.954    3.2663  19.289    2.9396  151.818 8.9512  125.940 9.7439  25.87817       13.23135 
1 1 1 -7  -2  3  o 66.826  11.290  5.5499    1.7566  4.8919    2.3589  6.3690    2.6319  62.330  15.689  71.113  15.746  -8.782722      22.22814 
1 1 1 -7  -2  4  o 482.935 27.160  285.883   31.538  0.0000    0.0000  285.883   31.538  ?       ?       482.935 27.160  0.000000       27.15950 
1 1 1 -7  -2  5  o 516.600 17.425  324.261   21.702  329.113   30.821  319.490   30.562  518.768 24.680  511.066 24.844  7.701782       35.01916 
1 1 1 -7  -2  6  o 633.108 21.882  488.909   33.395  499.385   44.113  474.843   51.112  637.487 28.737  619.262 34.322  18.22498       44.76346 
1 1 1 -7  -2  7  o 51.163  14.765  3.2416    1.9246  1.4276    2.7277  5.0401    2.7160  44.589  17.450  63.397  17.277  -18.80750      24.55644 
1 1 1 -7  -2  8  o 379.986 30.310  179.244   27.576  179.244   27.576  0.0000    0.0000  379.986 30.310  ?       ?       0.000000       30.31048 
1 1 1 -7  -2  9  o 307.555 10.232  114.612   7.5869  127.480   10.086  97.845    11.514  324.028 12.919  283.178 16.919  40.84998       21.28735 
1 1 1 -7  -2  10 o 275.478 11.627  92.085    7.7154  95.711    12.925  90.077    9.6168  279.614 19.264  272.027 14.698  7.586365       24.23050 
1 1 1 -7  -2  11 o 150.994 12.218  27.798    4.4160  0.0000    0.0000  27.798    4.4160  ?       ?       150.994 12.218  0.000000       12.21830 
1 1 1 -7  -2  12 o 908.129 30.183  1015.13   66.083  1000.41   93.820  1029.62   93.095  892.147 43.692  905.916 42.686  -13.76862      61.08234 
1 1 1 -7  -2  13 o 297.004 12.043  106.911   8.6175  105.787   12.958  107.803   11.539  294.659 18.306  297.773 16.111  -3.113861      24.38574 
1 1 1 -7  -2  14 o 341.861 23.050  142.715   18.913  142.715   18.913  0.0000    0.0000  341.861 23.050  ?       ?       0.000000       23.05046 
1 1 1 -7  -2  15 o 510.976 19.440  317.006   23.937  349.226   35.881  291.164   32.134  534.760 27.889  488.267 27.369  46.49338       39.07498 
1 1 1 -7  -2  16 o 603.551 27.403  444.233   39.825  437.189   52.338  453.919   61.378  596.393 36.525  605.937 42.221  -9.543823      55.82780 
1 1 1 -7  -2  17 o 259.894 17.876  82.225    11.148  95.996    18.402  74.240    14.012  279.417 27.641  246.035 23.890  33.38231       36.53418 
1 1 1 -7  -2  18 o 343.833 22.757  144.311   18.784  131.798   35.119  149.325   22.231  322.818 46.393  349.086 26.578  -26.26846      53.46679 
1 1 1 -7  -2  19 o 307.291 18.624  115.000   13.751  117.024   20.274  113.275   18.714  308.408 27.518  303.746 25.763  4.661743       37.69590 
1 1 1 -7  -2  20 o 476.737 22.844  277.388   26.216  275.849   34.292  279.551   40.669  473.497 30.155  474.882 35.735  -1.384735      46.75794 
1 1 1 -7  -2  21 f 97.292  21.405  11.972    4.8910  11.972    4.8910  0.0000    0.0000  97.292  21.405  ?       ?       0.000000       21.40519 
1 1 1 -7  -2  22 o 428.462 18.639  223.754   19.234  186.922   27.823  257.467   26.619  388.526 29.892  458.212 24.148  -69.68652      38.42773 
1 1 1 -7  -2  23 o 357.502 15.870  155.664   13.663  142.410   26.520  160.454   15.942  336.914 33.028  362.449 18.278  -25.53601      37.74842 
1 1 1 -7  -2  24 o 354.036 21.889  154.387   18.618  0.0000    0.0000  154.387   18.618  ?       ?       354.036 21.889  0.000000       21.88900 
1 1 1 -7  -2  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -2  26 o 139.002 14.617  23.836    4.8318  19.648    5.8452  32.874    8.5859  124.790 20.083  161.417 22.655  -36.62700      30.27492 
1 1 1 -7  -2  27 o 397.765 40.608  212.649   38.449  212.649   38.449  0.0000    0.0000  397.765 40.608  ?       ?       0.000000       40.60814 
1 1 1 -7  -2  28 o 289.639 19.309  104.533   13.425  89.730    21.684  113.734   17.095  258.804 35.652  299.779 23.816  -40.97556      42.87488 
1 1 1 -7  -2  29 o 293.442 14.284  106.090   10.089  101.918   21.109  107.324   11.485  276.590 32.214  294.289 16.228  -17.69885      36.07053 
1 1 1 -7  -2  30 o 85.632  21.698  9.6476    4.4906  0.0000    0.0000  9.6476    4.4906  ?       ?       85.632  21.698  0.000000       21.69849 
1 1 1 -7  -2  31 o 72.899  18.745  6.9471    3.3174  4.8492    4.3064  10.009    5.2027  64.164  22.496  86.529  24.044  -22.36432      32.92695 
1 1 1 -7  -2  32 o 105.674 18.798  14.532    4.6200  19.204    7.3768  11.517    5.9263  118.268 26.495  91.811  25.717  26.45747       36.92329 
1 1 1 -7  -2  33 o 54.215  23.700  -0.2306   5.8826  -0.2306   5.8826  0.0000    0.0000  54.215  23.700  ?       ?       0.000000       23.69995 
1 1 1 -7  -1  1  o 548.041 21.039  365.502   27.785  374.225   39.350  356.829   39.239  552.388 29.615  539.170 30.266  13.21741       42.34451 
1 1 1 -7  -1  2  o 367.213 14.994  163.604   13.265  96.930    20.397  212.469   17.462  279.753 30.705  418.223 17.332  -138.4706      35.25904 
1 1 1 -7  -1  3  o 305.171 15.192  113.105   11.158  0.0000    0.0000  113.105   11.158  ?       ?       305.171 15.192  0.000000       15.19188 
1 1 1 -7  -1  4  o 622.418 26.787  474.073   40.158  482.380   51.528  461.222   64.089  625.180 34.271  606.964 44.036  18.21527       55.79985 
1 1 1 -7  -1  5  o 139.138 7.4900  23.460    2.5067  21.959    3.4395  25.161    3.6610  134.315 10.695  143.841 10.617  -9.526215      15.07008 
1 1 1 -7  -1  6  o 355.092 13.723  152.992   11.743  145.051   15.476  163.769   18.028  344.980 18.651  366.278 20.468  -21.29764      27.69141 
1 1 1 -7  -1  7  f 46.603  16.967  2.1469    2.4734  2.1469    2.4734  0.0000    0.0000  46.603  16.967  ?       ?       0.000000       16.96690 
1 1 1 -7  -1  8  o 697.204 23.192  595.121   38.982  592.151   44.774  604.421   79.242  693.843 26.780  687.056 48.076  6.786377       55.03173 
1 1 1 -7  -1  9  o 262.695 15.821  84.135    9.9873  81.780    14.639  86.184    13.660  257.362 23.832  264.782 21.555  -7.419037      32.13349 
1 1 1 -7  -1  10 o 371.388 21.201  168.899   18.930  0.0000    0.0000  168.899   18.930  ?       ?       371.388 21.201  0.000000       21.20116 
1 1 1 -7  -1  11 o 127.690 11.032  19.882    3.3676  20.896    9.1642  19.724    3.6210  127.761 30.192  127.065 11.944  0.6960220      32.46900 
1 1 1 -7  -1  12 o 402.824 13.900  196.832   13.498  199.844   19.433  194.024   18.763  404.866 19.943  398.992 19.538  5.873840       27.91869 
1 1 1 -7  -1  13 o 708.180 40.809  622.783   69.476  625.456   85.938  617.742   118.043 704.313 50.884  685.364 72.436  18.94910       88.52167 
1 1 1 -7  -1  14 o 904.512 54.914  1028.49   119.351 1072.82   146.407 940.677   206.072 915.340 66.710  822.178 106.304 93.16156       125.5019 
1 1 1 -7  -1  15 o 309.226 17.450  116.182   12.974  117.657   19.358  114.979   17.482  309.953 26.112  306.757 23.792  3.195251       35.32496 
1 1 1 -7  -1  16 o 308.546 12.698  115.317   9.4383  114.866   12.829  115.849   13.935  307.479 17.353  308.626 18.791  -1.147125      25.57765 
1 1 1 -7  -1  17 o 589.640 32.898  426.498   46.645  0.0000    0.0000  426.498   46.645  ?       ?       589.640 32.898  0.000000       32.89756 
1 1 1 -7  -1  18 o 228.303 11.393  63.188    6.2597  69.208    8.8138  57.060    8.8917  238.559 15.385  216.300 17.168  22.25917       23.05332 
1 1 1 -7  -1  19 o 302.951 13.778  111.345   10.050  109.700   13.793  113.208   14.676  300.000 19.143  304.635 20.066  -4.635101      27.73277 
1 1 1 -7  -1  20 o 484.922 26.149  288.046   30.499  288.046   30.499  0.0000    0.0000  484.922 26.149  ?       ?       0.000000       26.14854 
1 1 1 -7  -1  21 o 396.979 19.004  192.043   18.161  184.698   29.235  196.658   23.174  386.079 31.643  400.602 24.072  -14.52368      39.75843 
1 1 1 -7  -1  22 o 423.963 19.743  219.471   20.152  203.171   32.385  229.772   25.744  403.544 33.544  432.427 24.763  -28.88284      41.69375 
1 1 1 -7  -1  23 o 518.250 37.568  339.539   46.685  0.0000    0.0000  339.539   46.685  ?       ?       518.250 37.568  0.000000       37.56767 
1 1 1 -7  -1  24 o 442.123 24.249  241.798   25.784  248.104   36.677  235.635   36.256  442.423 34.613  430.774 35.168  11.64896       49.34409 
1 1 1 -7  -1  25 o 271.738 31.932  94.348    20.549  92.835    37.447  95.000    24.581  251.832 62.011  269.208 38.951  -17.37646      73.22949 
1 1 1 -7  -1  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  -1  27 o 136.544 20.054  23.562    6.4141  54.329    44.094  22.897    6.4830  184.370 70.701  134.393 20.640  49.97749       73.65207 
1 1 1 -7  -1  28 o 114.292 21.645  16.840    5.7538  34.372    47.095  16.575    5.7973  160.393 68.565  113.261 21.994  47.13164       72.00651 
1 1 1 -7  -1  29 o 237.318 19.156  70.775    10.882  0.0000    0.0000  70.775    10.882  ?       ?       237.318 19.156  0.000000       19.15560 
1 1 1 -7  -1  30 o 133.559 15.761  22.424    4.9842  21.816    9.6744  22.643    5.8154  125.009 31.942  133.219 18.587  -8.210220      36.95580 
1 1 1 -7  -1  31 o 54.406  20.032  3.1214    3.4628  13.368    7.9421  0.7161    3.8478  98.459  30.383  47.375  19.894  51.08429       36.31635 
1 1 1 -7  -1  32 f 249.199 23.741  81.917    14.111  81.917    14.111  0.0000    0.0000  249.199 23.741  ?       ?       0.000000       23.74142 
1 1 1 -7  0   1  o 359.977 16.131  157.343   13.984  102.426   19.686  213.273   19.867  288.157 28.678  418.662 19.711  -130.5042      34.79876 
1 1 1 -7  0   2  o 735.760 52.979  684.559   93.477  0.0000    0.0000  684.559   93.477  ?       ?       735.760 52.979  0.000000       52.97917 
1 1 1 -7  0   3  o 311.739 13.034  117.830   9.7881  120.218   13.922  115.496   13.764  314.200 18.434  307.920 18.602  6.279449       26.18918 
1 1 1 -7  0   4  o 642.228 21.580  502.352   33.413  489.328   47.273  515.352   47.232  630.813 31.137  647.724 30.288  -16.91132      43.43858 
1 1 1 -7  0   5  o 153.976 8.7117  28.750    3.2252  28.721    4.8270  28.774    4.3349  153.449 13.156  153.750 11.768  -0.3007507     17.65139 
1 1 1 -7  0   6  o 196.180 13.376  46.839    6.2972  46.839    6.2972  0.0000    0.0000  196.180 13.376  ?       ?       0.000000       13.37571 
1 1 1 -7  0   7  o 452.812 13.505  248.757   14.747  260.526   19.424  232.738   22.660  462.645 17.421  436.260 21.582  26.38483       27.73611 
1 1 1 -7  0   8  o 367.888 12.794  164.230   11.346  161.766   16.169  166.621   15.925  364.088 18.455  369.642 17.898  -5.554138      25.70843 
1 1 1 -7  0   9  o 91.406  15.305  10.417    3.2582  0.0000    0.0000  10.417    3.2582  ?       ?       91.406  15.305  0.000000       15.30512 
1 1 1 -7  0   10 o 347.506 14.677  146.791   12.286  145.611   17.778  147.869   16.999  344.748 21.467  347.681 20.340  -2.933075      29.57249 
1 1 1 -7  0   11 o 151.428 8.2619  27.802    3.0090  25.814    4.5869  29.304    3.9866  145.374 13.214  155.253 10.702  -9.878510      17.00356 
1 1 1 -7  0   12 o 172.899 11.484  36.326    4.7665  32.493    8.3069  38.208    5.8200  161.986 21.794  177.097 13.719  -15.11122      25.75226 
1 1 1 -7  0   13 o 292.172 16.517  103.765   11.604  103.765   11.604  0.0000    0.0000  292.172 16.517  ?       ?       0.000000       16.51749 
1 1 1 -7  0   14 o 120.723 10.674  17.753    3.0790  25.164    5.9642  15.060    3.5951  143.051 17.643  110.732 13.743  32.31854       22.36392 
1 1 1 -7  0   15 o 320.253 14.426  124.334   11.125  124.697   16.128  124.005   15.365  319.962 20.995  319.197 20.040  0.7646179      29.02365 
1 1 1 -7  0   16 o 43.320  17.662  0.8259    2.9121  0.0000    0.0000  0.8259    2.9121  ?       ?       43.320  17.662  0.000000       17.66155 
1 1 1 -7  0   17 o 177.796 12.074  38.405    5.1519  39.608    6.8985  36.887    7.7468  180.142 16.029  173.415 18.804  6.726608       24.70899 
1 1 1 -7  0   18 o 434.727 18.655  229.702   19.534  234.866   29.120  225.478   26.338  437.813 27.692  429.423 25.520  8.389557       37.65831 
1 1 1 -7  0   19 o 268.580 28.718  89.198    18.333  89.198    18.333  0.0000    0.0000  268.580 28.718  ?       ?       0.000000       28.71808 
1 1 1 -7  0   20 o 265.136 16.777  85.629    10.684  89.596    17.003  83.042    13.734  269.470 26.477  260.219 22.069  9.250488       34.46864 
1 1 1 -7  0   21 o 732.657 39.706  671.521   69.970  614.200   100.884 724.651   97.126  683.892 61.767  750.224 53.986  -66.33142      82.03443 
1 1 1 -7  0   22 o 157.724 19.868  30.802    7.3980  0.0000    0.0000  30.802    7.3980  ?       ?       157.724 19.868  0.000000       19.86833 
1 1 1 -7  0   23 o 375.638 21.753  173.523   19.643  184.750   30.862  165.877   25.467  382.818 33.737  364.571 29.178  18.24658       44.60437 
1 1 1 -7  0   24 o 71.722  20.337  6.4766    3.6827  16.935    6.0057  0.1748    4.6620  115.432 22.358  51.080  21.695  64.35158       31.15420 
1 1 1 -7  0   25 o 176.921 20.433  39.039    8.5671  39.039    8.5671  0.0000    0.0000  176.921 20.433  ?       ?       0.000000       20.43251 
1 1 1 -7  0   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  0   27 o 117.589 17.447  17.397    4.8031  14.878    8.7812  18.472    5.7375  106.190 31.783  120.388 20.473  -14.19881      37.80562 
1 1 1 -7  0   28 o 261.915 22.517  86.936    14.100  0.0000    0.0000  86.936    14.100  ?       ?       261.915 22.517  0.000000       22.51669 
1 1 1 -7  0   29 o 264.282 15.035  86.519    9.5535  92.659    13.424  80.219    13.599  270.492 20.715  250.379 22.744  20.11244       30.76368 
1 1 1 -7  0   30 o 71.515  20.529  6.6584    3.7299  4.0617    8.2797  7.3195    4.1778  73.165  29.799  74.834  21.800  -1.668884      36.92207 
1 1 1 -7  0   31 o 162.515 33.061  37.531    12.529  37.531    12.529  0.0000    0.0000  162.515 33.061  ?       ?       0.000000       33.06091 
1 1 1 -7  0   32 o 117.962 17.080  17.862    4.7227  19.279    7.9590  17.092    5.8673  117.197 28.425  113.118 22.278  4.078957       36.11461 
1 1 1 -7  1   1  o 502.437 27.403  309.071   33.114  0.0000    0.0000  309.071   33.114  ?       ?       502.437 27.403  0.000000       27.40316 
1 1 1 -7  1   2  o 398.628 19.419  193.393   18.632  0.0000    0.0000  193.393   18.632  ?       ?       398.628 19.419  0.000000       19.41912 
1 1 1 -7  1   3  o 359.510 12.570  156.610   10.893  151.374   15.425  161.819   15.385  352.707 18.176  364.804 17.520  -12.09708      25.24533 
1 1 1 -7  1   4  o 211.671 8.2783  54.232    4.2223  53.093    5.9998  55.349    5.9431  209.124 11.933  213.571 11.569  -4.446884      16.62085 
1 1 1 -7  1   5  o 227.167 15.284  62.850    8.3333  62.850    8.3333  0.0000    0.0000  227.167 15.284  ?       ?       0.000000       15.28364 
1 1 1 -7  1   6  f 111.335 7.9175  15.058    2.1142  18.563    3.2918  12.597    2.7584  123.344 11.176  101.371 11.472  21.97305       16.01597 
1 1 1 -7  1   7  o 492.323 16.881  294.924   20.035  288.753   28.371  301.063   28.296  485.078 24.303  495.523 23.722  -10.44550      33.96134 
1 1 1 -7  1   8  o 416.190 30.683  215.117   30.613  0.0000    0.0000  215.117   30.613  ?       ?       416.190 30.683  0.000000       30.68268 
1 1 1 -7  1   9  o 330.474 12.837  132.568   10.223  128.875   15.957  135.140   13.313  324.437 20.477  333.050 16.610  -8.612579      26.36636 
1 1 1 -7  1   10 o 148.680 7.9394  26.798    2.8395  25.057    4.2523  28.199    3.8145  143.294 12.414  152.300 10.437  -9.005539      16.21895 
1 1 1 -7  1   11 o 474.920 19.019  274.587   21.763  276.219   30.954  272.992   30.604  474.264 27.148  471.522 26.997  2.742096       38.28618 
1 1 1 -7  1   12 o 430.463 24.961  226.560   25.829  226.560   25.829  0.0000    0.0000  430.463 24.961  ?       ?       0.000000       24.96078 
1 1 1 -7  1   13 o 624.093 25.084  474.631   37.717  477.465   53.608  471.853   53.075  622.939 35.796  619.304 35.649  3.634949       50.51942 
1 1 1 -7  1   14 o 413.319 17.612  207.291   17.534  200.615   25.367  213.399   24.265  405.338 26.060  418.437 24.122  -13.09912      35.51025 
1 1 1 -7  1   15 o 451.856 21.374  248.219   23.251  0.0000    0.0000  248.219   23.251  ?       ?       451.856 21.374  0.000000       21.37437 
1 1 1 -7  1   16 o 416.199 21.913  210.860   21.940  202.720   31.955  218.120   30.178  405.931 32.889  421.846 29.824  -15.91501      44.39729 
1 1 1 -7  1   17 o 558.826 22.360  380.109   30.106  386.677   43.335  373.983   41.856  561.196 32.119  552.046 31.537  9.150391       45.01320 
1 1 1 -7  1   18 o 121.927 29.504  18.900    8.5899  18.900    8.5899  0.0000    0.0000  121.927 29.504  ?       ?       0.000000       29.50381 
1 1 1 -7  1   19 o 202.163 12.137  49.635    5.8964  68.545    9.4118  37.418    7.5650  237.177 16.541  174.641 18.210  62.53534       24.60040 
1 1 1 -7  1   20 o 621.955 23.883  472.785   35.795  464.944   47.778  482.818   54.044  613.613 32.366  623.661 36.048  -10.04724      48.44574 
1 1 1 -7  1   21 o 650.426 35.237  526.749   55.126  0.0000    0.0000  526.749   55.126  ?       ?       650.426 35.237  0.000000       35.23739 
1 1 1 -7  1   22 o 350.838 13.523  149.584   11.433  151.899   17.658  147.913   15.001  351.928 20.877  347.990 17.916  3.938782       27.51101 
1 1 1 -7  1   23 o 150.565 11.381  27.647    4.1062  36.327    8.1693  24.712    4.7499  171.109 20.162  141.901 14.049  29.20778       24.57439 
1 1 1 -7  1   24 o 83.557  21.649  8.9185    4.4023  11.652    6.8746  7.0187    5.7316  95.637  27.995  77.302  25.992  18.33507       38.20043 
1 1 1 -7  1   25 o 184.710 18.160  42.299    7.9937  57.323    14.000  35.032    9.7370  211.848 28.063  165.884 25.097  45.96399       37.64793 
1 1 1 -7  1   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  1   27 o 263.644 22.877  87.842    14.417  0.0000    0.0000  87.842    14.417  ?       ?       263.644 22.877  0.000000       22.87703 
1 1 1 -7  1   28 o 276.719 18.212  95.609    12.099  108.565   20.088  88.234    15.157  287.642 29.337  262.490 24.189  25.15228       38.02322 
1 1 1 -7  1   29 o 133.121 14.970  22.172    4.7279  15.275    6.8164  28.567    6.5633  106.439 26.602  150.029 18.513  -43.58998      32.40955 
1 1 1 -7  1   30 o 121.447 22.530  19.438    6.3627  19.438    6.3627  0.0000    0.0000  121.447 22.530  ?       ?       0.000000       22.52994 
1 1 1 -7  1   31 f 128.370 16.528  20.983    5.0035  26.074    9.4786  19.016    5.8912  136.422 29.629  120.223 21.064  16.19912       36.35406 
1 1 1 -7  2   1  o 223.230 20.051  61.008    10.691  0.0000    0.0000  61.008    10.691  ?       ?       223.230 20.051  0.000000       20.05094 
1 1 1 -7  2   2  o 705.030 23.536  606.080   40.005  610.368   56.594  601.797   56.558  703.979 33.394  698.916 33.618  5.063416       47.38482 
1 1 1 -7  2   3  o 572.710 19.328  398.924   26.686  390.357   37.756  407.476   37.724  564.262 27.801  576.728 27.170  -12.46606      38.87279 
1 1 1 -7  2   4  o 458.718 25.814  257.940   28.473  257.940   28.473  0.0000    0.0000  458.718 25.814  ?       ?       0.000000       25.81444 
1 1 1 -7  2   5  o 195.622 11.372  46.472    5.3475  57.243    7.2393  33.537    7.9332  216.895 13.898  164.759 20.378  52.13548       24.66643 
1 1 1 -7  2   6  o 200.331 10.044  48.680    4.8421  54.189    6.8639  43.223    6.8317  210.995 13.546  188.120 15.171  22.87502       20.33846 
1 1 1 -7  2   7  o 520.432 37.953  340.104   47.358  0.0000    0.0000  340.104   47.358  ?       ?       520.432 37.953  0.000000       37.95324 
1 1 1 -7  2   8  o 195.622 15.793  46.779    7.3953  45.434    13.304  47.380    8.8964  189.711 30.047  196.339 19.006  -6.627853      35.55377 
1 1 1 -7  2   9  o 400.617 16.333  195.272   15.764  192.859   22.328  197.671   22.260  396.484 23.430  401.516 23.060  -5.032043      32.87477 
1 1 1 -7  2   10 o 631.534 21.317  486.438   32.455  497.759   45.971  475.188   45.826  635.655 30.041  620.780 30.672  14.87494       42.93266 
1 1 1 -7  2   11 o 359.022 20.793  157.224   17.946  157.224   17.946  0.0000    0.0000  359.022 20.793  ?       ?       0.000000       20.79339 
1 1 1 -7  2   12 o 490.918 24.907  294.082   29.423  291.129   41.985  296.931   41.245  485.593 36.071  490.736 35.044  -5.143311      50.29129 
1 1 1 -7  2   13 o 718.694 23.433  628.071   40.604  660.178   57.616  596.393   57.230  734.390 32.578  697.477 34.091  36.91309       47.15369 
1 1 1 -7  2   14 o 629.616 44.195  490.685   66.752  0.0000    0.0000  490.685   66.752  ?       ?       629.616 44.195  0.000000       44.19529 
1 1 1 -7  2   15 o 151.753 10.009  27.950    3.6464  32.624    6.9235  26.156    4.2896  163.142 17.870  146.573 12.234  16.56918       21.65671 
1 1 1 -7  2   16 o 167.962 14.115  34.379    5.6706  32.676    9.1084  35.457    7.2461  162.235 23.976  170.114 17.912  -7.879059      29.92822 
1 1 1 -7  2   17 o 164.620 13.320  33.009    5.2486  30.040    8.2849  34.999    6.7836  155.578 22.728  169.106 16.839  -13.52805      28.28671 
1 1 1 -7  2   18 o 52.617  20.851  1.7970    3.9373  5.0990    6.0138  -0.6802   5.2089  72.104  26.424  52.089  22.540  20.01455       34.73176 
1 1 1 -7  2   19 f 248.112 15.385  74.909    9.1702  75.414    12.887  74.390    13.052  247.970 21.747  246.188 22.197  1.782227       31.07471 
1 1 1 -7  2   20 o 482.062 24.081  284.602   27.938  294.947   57.452  281.398   31.972  479.517 50.379  478.191 27.814  1.325287       57.54733 
1 1 1 -7  2   21 o 301.423 21.554  111.527   15.581  107.915   33.743  112.506   17.566  286.228 50.685  302.078 24.292  -15.85028      56.20506 
1 1 1 -7  2   22 o 306.103 18.764  114.798   13.800  121.959   21.421  109.717   18.043  312.539 28.710  297.412 25.370  15.12701       38.31311 
1 1 1 -7  2   23 o 291.769 14.381  103.836   10.099  110.502   16.729  100.014   12.667  298.527 23.399  285.370 18.486  13.15744       29.81984 
1 1 1 -7  2   24 o 320.852 26.642  129.306   20.451  129.306   20.451  0.0000    0.0000  320.852 26.642  ?       ?       0.000000       26.64174 
1 1 1 -7  2   25 o 93.462  15.932  10.988    3.4661  6.5510    8.4368  11.889    3.8018  81.886  31.040  97.106  16.826  -15.22018      35.30719 
1 1 1 -7  2   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  2   27 o 110.901 19.655  15.733    5.0699  44.023    31.508  14.981    5.1368  166.269 60.554  107.923 20.464  58.34554       63.91856 
1 1 1 -7  2   28 o 439.308 23.725  246.584   25.069  243.839   35.429  249.336   35.478  423.518 34.961  428.823 34.561  -5.304749      49.16056 
1 1 1 -7  2   29 o 128.753 15.959  20.892    4.8545  23.628    6.7704  17.996    6.9643  134.893 21.511  115.760 25.599  19.13300       33.43763 
1 1 1 -7  2   30 o 207.534 14.376  53.659    7.1582  56.111    10.078  51.164    10.169  209.152 20.210  198.870 21.523  10.28209       29.52432 
1 1 1 -7  2   31 o 88.955  18.841  10.395    3.9203  22.550    8.0865  6.6602    4.4822  127.952 27.026  71.629  22.927  56.32314       35.44083 
1 1 1 -7  3   1  o 265.564 9.8504  85.385    6.3045  85.781    8.9004  84.985    8.9315  265.790 13.919  264.537 14.035  1.252991       19.76666 
1 1 1 -7  3   2  o 382.174 17.227  177.571   15.854  170.778   25.841  181.671   20.076  372.350 28.974  385.784 21.642  -13.43433      36.16502 
1 1 1 -7  3   3  o 304.688 18.340  113.164   13.428  113.164   13.428  0.0000    0.0000  304.688 18.340  ?       ?       0.000000       18.34002 
1 1 1 -7  3   4  o 267.927 9.9209  86.945    6.4062  113.875   9.2025  61.624    8.9234  306.408 12.466  224.718 16.564  81.68962       20.73121 
1 1 1 -7  3   5  o 184.646 9.5038  41.349    4.2223  44.464    6.0700  38.428    5.8772  191.090 13.239  177.506 13.823  13.58417       19.14063 
1 1 1 -7  3   6  o 558.217 32.631  387.034   43.783  400.844   76.023  380.180   53.557  552.022 57.905  548.988 40.698  3.034058       70.77628 
1 1 1 -7  3   7  o 426.560 25.526  223.993   26.167  0.0000    0.0000  223.993   26.167  ?       ?       426.560 25.526  0.000000       25.52596 
1 1 1 -7  3   8  o 212.403 11.600  54.795    5.9258  44.964    9.8100  60.442    7.4358  190.754 21.686  222.830 13.891  -32.07634      25.75375 
1 1 1 -7  3   9  o 324.331 17.909  128.216   13.968  122.131   19.859  134.174   19.651  314.728 26.379  330.363 24.820  -15.63492      36.21973 
1 1 1 -7  3   10 o 399.479 30.421  196.835   29.118  196.835   29.118  0.0000    0.0000  399.479 30.421  ?       ?       0.000000       30.42052 
1 1 1 -7  3   11 o 911.355 44.346  1032.84   97.278  1051.70   137.730 1014.06   137.414 906.063 63.363  888.730 64.483  17.33344       90.40421 
1 1 1 -7  3   12 o 799.564 26.612  779.032   51.299  791.955   72.627  766.167   72.468  802.449 37.593  789.028 38.156  13.42078       53.56402 
1 1 1 -7  3   13 o 570.329 31.933  398.104   43.793  0.0000    0.0000  398.104   43.793  ?       ?       570.329 31.933  0.000000       31.93258 
1 1 1 -7  3   14 o 520.360 29.968  331.058   37.488  347.301   65.303  323.074   45.784  526.466 52.060  512.250 37.276  14.21594       64.02913 
1 1 1 -7  3   15 o 130.886 9.2309  20.803    2.8981  23.908    4.6513  18.832    3.7053  139.882 13.959  124.160 12.533  15.72221       18.75978 
1 1 1 -7  3   16 o 114.873 15.276  16.258    4.1316  16.708    6.5164  15.955    5.3427  115.067 24.225  112.955 20.340  2.111450       31.63140 
1 1 1 -7  3   17 o 311.868 17.531  118.319   13.147  118.319   13.147  0.0000    0.0000  311.868 17.531  ?       ?       0.000000       17.53149 
1 1 1 -7  3   18 o 639.269 30.004  501.838   46.177  471.092   59.620  547.936   73.003  615.102 40.371  660.594 46.063  -45.49164      61.25105 
1 1 1 -7  3   19 o 288.131 14.282  100.854   9.9036  89.991    15.277  108.728   13.007  270.587 23.622  298.633 18.126  -28.04630      29.77514 
1 1 1 -7  3   20 o 87.886  24.575  9.7238    5.4166  0.0000    0.0000  9.7238    5.4166  ?       ?       87.886  24.575  0.000000       24.57496 
1 1 1 -7  3   21 o 491.903 18.782  295.484   22.264  295.278   29.847  295.744   33.430  489.433 25.346  488.504 28.469  0.9285889      38.11697 
1 1 1 -7  3   22 o 534.521 22.101  351.452   28.459  332.464   40.997  369.112   39.537  513.855 33.225  543.428 30.255  -29.57275      44.93589 
1 1 1 -7  3   23 f 259.055 26.608  84.284    16.405  84.284    16.405  0.0000    0.0000  259.055 26.608  ?       ?       0.000000       26.60812 
1 1 1 -7  3   24 o 595.035 26.739  444.641   38.314  447.011   50.312  441.368   59.113  587.919 35.613  575.766 42.833  12.15265       55.70469 
1 1 1 -7  3   25 o 305.190 15.852  114.532   11.640  109.920   21.473  116.451   13.852  291.611 30.974  306.610 18.803  -14.99918      36.23425 
1 1 1 -7  3   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  3   27 o 301.537 19.056  113.759   13.802  104.043   20.755  121.461   18.479  280.252 31.204  307.731 25.091  -27.47903      40.04104 
1 1 1 -7  3   28 o 144.260 14.065  25.885    4.8362  29.287    7.6163  23.587    6.2603  150.737 21.541  135.745 19.675  14.99188       29.17393 
1 1 1 -7  3   29 o 49.112  22.750  -4.5112   6.4025  -4.5112   6.4025  0.0000    0.0000  49.112  22.750  ?       ?       0.000000       22.75044 
1 1 1 -7  3   30 o 246.414 11.974  74.965    7.1021  86.602    12.824  69.817    8.5297  259.375 20.649  236.271 15.031  23.10408       25.54103 
1 1 1 -7  4   1  o 384.816 15.672  179.838   14.530  181.793   20.522  177.873   20.575  385.759 22.128  381.500 22.438  4.258789       31.51367 
1 1 1 -7  4   2  o 187.704 11.901  42.815    5.3652  42.815    5.3652  0.0000    0.0000  187.704 11.901  ?       ?       0.000000       11.90077 
1 1 1 -7  4   3  o 561.732 27.076  387.517   36.611  387.517   36.611  0.0000    0.0000  561.732 27.076  ?       ?       0.000000       27.07613 
1 1 1 -7  4   4  o 76.368  10.771  7.1971    1.9308  12.637    2.9045  2.8894    2.5846  101.437 12.099  50.973  17.450  50.46375       21.23421 
1 1 1 -7  4   5  o 755.048 37.536  713.006   68.208  711.950   96.522  714.058   96.399  740.585 54.364  741.842 54.198  -1.256897      76.76512 
1 1 1 -7  4   6  o 196.854 12.142  47.126    5.7425  0.0000    0.0000  47.126    5.7425  ?       ?       196.854 12.142  0.000000       12.14208 
1 1 1 -7  4   7  o 511.328 20.016  319.073   24.662  314.439   34.919  323.686   34.835  504.687 28.778  512.271 28.276  -7.583923      40.34519 
1 1 1 -7  4   8  o 292.192 10.770  103.453   7.5847  104.055   10.787  102.865   10.667  292.473 15.330  290.803 15.247  1.670319       21.62138 
1 1 1 -7  4   9  o 363.389 18.288  160.762   15.992  160.762   15.992  0.0000    0.0000  363.389 18.288  ?       ?       0.000000       18.28761 
1 1 1 -7  4   10 o 219.272 10.464  58.263    5.5236  58.466    7.9602  58.075    7.6709  219.193 15.135  218.514 14.625  0.6785126      21.04691 
1 1 1 -7  4   11 o 273.081 11.334  90.314    7.4561  88.491    9.8389  92.772    11.427  269.956 15.157  276.198 17.223  -6.241516      22.94308 
1 1 1 -7  4   12 o 279.344 14.930  94.687    10.032  0.0000    0.0000  94.687    10.032  ?       ?       279.344 14.930  0.000000       14.92952 
1 1 1 -7  4   13 o 352.166 14.766  150.310   12.526  153.366   17.824  147.327   17.608  355.032 20.887  347.924 21.061  7.108551       29.66189 
1 1 1 -7  4   14 f 708.759 34.876  616.169   59.494  619.116   84.364  613.254   83.913  704.656 49.914  701.309 49.887  3.347107       70.56961 
1 1 1 -7  4   15 o 509.235 21.354  315.409   26.194  278.883   37.100  351.715   36.988  476.384 32.452  536.215 28.677  -59.83099      43.30674 
1 1 1 -7  4   16 o 457.348 22.861  255.014   25.162  255.014   25.162  0.0000    0.0000  457.348 22.861  ?       ?       0.000000       22.86104 
1 1 1 -7  4   17 o 540.115 27.305  357.221   35.489  365.812   50.766  349.009   49.632  542.628 39.012  529.938 39.068  12.69019       55.21083 
1 1 1 -7  4   18 f 216.827 10.624  57.003    5.5444  57.517    9.2982  56.720    6.9066  216.928 17.914  216.014 13.308  0.9139252      22.31618 
1 1 1 -7  4   19 o 328.975 20.146  132.252   15.924  0.0000    0.0000  132.252   15.924  ?       ?       328.975 20.146  0.000000       20.14577 
1 1 1 -7  4   20 o 445.202 18.898  241.930   20.265  242.154   29.533  241.730   27.859  442.595 27.779  442.786 26.178  -0.1914368     38.17046 
1 1 1 -7  4   21 o 644.903 32.410  520.466   50.299  534.246   72.207  507.475   70.106  641.157 46.974  624.981 46.803  16.17590       66.31074 
1 1 1 -7  4   22 o 390.940 25.510  189.983   23.945  189.983   23.945  0.0000    0.0000  390.940 25.510  ?       ?       0.000000       25.50955 
1 1 1 -7  4   23 o 264.248 12.711  85.148    8.0850  89.863    12.174  81.428    10.814  269.896 18.802  257.227 17.518  12.66882       25.69787 
1 1 1 -7  4   24 o 196.434 11.535  47.104    5.4461  46.847    8.1989  47.308    7.2856  194.451 17.657  195.979 15.525  -1.528732      23.51182 
1 1 1 -7  4   25 o 380.888 30.920  187.736   28.188  0.0000    0.0000  187.736   28.188  ?       ?       380.888 30.920  0.000000       30.91978 
1 1 1 -7  4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  4   27 o 98.382  17.258  12.349    3.9496  12.048    7.8272  12.451    4.5747  95.464  30.268  98.012  20.011  -2.547279      36.28483 
1 1 1 -7  4   28 o 169.925 23.467  37.625    9.3702  37.625    9.3702  0.0000    0.0000  169.925 23.467  ?       ?       0.000000       23.46671 
1 1 1 -7  4   29 o 174.919 11.257  37.703    4.7284  49.216    10.305  34.632    5.3216  194.547 22.346  166.932 13.315  27.61472       26.01186 
1 1 1 -7  4   30 o 52.921  19.611  2.9269    3.3280  -0.9767   10.159  3.3962    3.5224  68.469  30.481  55.621  20.248  12.84823       36.59324 
1 1 1 -7  5   1  o 236.951 13.418  68.235    7.6443  63.729    9.5133  76.448    12.842  228.429 17.381  249.598 21.522  -21.16882      27.66375 
1 1 1 -7  5   2  o 174.380 14.739  37.138    6.1471  37.138    6.1471  0.0000    0.0000  174.380 14.739  ?       ?       0.000000       14.73930 
1 1 1 -7  5   3  o 135.598 9.5889  22.353    3.1188  29.521    4.2722  14.174    4.5636  155.731 11.443  106.453 18.424  49.27810       21.68817 
1 1 1 -7  5   4  o 343.394 18.929  143.991   15.632  150.352   22.106  137.628   22.109  349.058 26.429  333.515 27.708  15.54376       38.29116 
1 1 1 -7  5   5  o 452.286 26.934  252.167   29.276  0.0000    0.0000  252.167   29.276  ?       ?       452.286 26.934  0.000000       26.93370 
1 1 1 -7  5   6  o 366.702 12.888  163.149   11.392  164.917   16.121  161.386   16.101  367.760 18.214  363.756 18.394  4.004425       25.88654 
1 1 1 -7  5   7  o 356.245 19.395  154.856   16.618  156.284   23.547  153.439   23.457  355.949 27.617  352.632 27.777  3.316589       39.16973 
1 1 1 -7  5   8  o 438.493 25.639  235.623   27.024  235.623   27.024  0.0000    0.0000  438.493 25.639  ?       ?       0.000000       25.63945 
1 1 1 -7  5   9  o 530.336 17.965  341.517   22.969  353.824   32.516  329.260   32.449  538.329 25.088  519.052 25.978  19.27765       36.11403 
1 1 1 -7  5   10 o 623.969 21.000  473.046   31.590  503.364   44.739  442.901   44.611  641.829 28.947  601.471 30.824  40.35767       42.28578 
1 1 1 -7  5   11 o 112.522 13.387  15.528    3.5654  15.808    7.4564  15.445    4.0595  111.792 27.756  111.927 15.433  -0.1345749     31.75788 
1 1 1 -7  5   12 o 672.885 38.528  556.568   62.328  0.0000    0.0000  556.568   62.328  ?       ?       672.885 38.528  0.000000       38.52828 
1 1 1 -7  5   13 o 403.405 16.603  197.364   16.135  198.777   22.865  195.963   22.773  403.899 23.551  401.008 23.627  2.890869       33.35997 
1 1 1 -7  5   14 o 280.894 13.067  95.648    8.8373  94.420    12.531  96.864    12.465  278.452 18.750  282.094 18.403  -3.642120      26.27211 
1 1 1 -7  5   15 o 315.287 25.652  121.869   19.357  121.869   19.357  0.0000    0.0000  315.287 25.652  ?       ?       0.000000       25.65156 
1 1 1 -7  5   16 o 715.456 24.203  624.146   41.745  609.693   59.101  638.537   58.972  703.320 34.915  720.178 34.014  -16.85779      48.74454 
1 1 1 -7  5   17 o 763.509 38.742  723.630   71.179  666.936   81.874  899.120   144.046 728.310 46.812  823.385 73.226  -95.07544      86.91045 
1 1 1 -7  5   18 o 793.268 48.887  798.494   93.171  0.0000    0.0000  798.494   93.171  ?       ?       793.268 48.887  0.000000       48.88749 
1 1 1 -7  5   19 o 241.150 11.963  70.614    6.9428  70.974    10.420  70.327    9.3103  240.866 18.051  240.077 16.157  0.7890320      24.22607 
1 1 1 -7  5   20 o 69.899  18.600  6.1684    3.1938  -1.6482   5.4155  10.337    3.9547  50.764  22.445  90.426  18.731  -39.66294      29.23407 
1 1 1 -7  5   21 o 156.667 19.237  30.461    7.1235  30.461    7.1235  0.0000    0.0000  156.667 19.237  ?       ?       0.000000       19.23706 
1 1 1 -7  5   22 o 416.361 22.695  214.685   22.726  214.402   33.280  214.932   31.109  409.796 33.943  411.833 31.529  -2.037048      46.32684 
1 1 1 -7  5   23 o 79.292  17.901  8.0211    3.3453  5.0187    6.9455  8.9279    3.8172  73.706  28.110  83.524  19.315  -9.818016      34.10688 
1 1 1 -7  5   24 o 110.494 17.506  15.375    4.5145  0.0000    0.0000  15.375    4.5145  ?       ?       110.494 17.506  0.000000       17.50644 
1 1 1 -7  5   25 o 141.482 14.426  24.790    4.8586  26.025    6.7108  23.429    7.0433  143.426 19.917  135.160 22.366  8.265793       29.94910 
1 1 1 -7  5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  5   27 o 141.653 26.370  26.709    8.6863  26.709    8.6863  0.0000    0.0000  141.653 26.370  ?       ?       0.000000       26.36983 
1 1 1 -7  5   28 o 150.481 12.583  28.049    4.5295  26.423    9.0771  28.588    5.2268  139.464 27.934  151.313 14.485  -11.84898      31.46568 
1 1 1 -7  5   29 o 157.941 13.486  31.088    5.0932  32.984    9.9721  30.419    5.9242  155.556 27.562  155.225 16.039  0.3310394      31.88923 
1 1 1 -7  6   1  o 227.048 13.524  62.708    7.3797  62.708    7.3797  0.0000    0.0000  227.048 13.524  ?       ?       0.000000       13.52433 
1 1 1 -7  6   2  o 386.005 14.898  181.064   13.858  206.256   19.622  155.997   19.573  410.998 19.834  356.599 22.856  54.39908       30.26160 
1 1 1 -7  6   3  o 346.021 12.437  145.256   10.373  151.779   14.698  138.785   14.640  352.900 17.304  337.275 18.045  15.62494       25.00134 
1 1 1 -7  6   4  o 200.138 20.894  49.369    9.9470  0.0000    0.0000  49.369    9.9470  ?       ?       200.138 20.894  0.000000       20.89384 
1 1 1 -7  6   5  o 402.266 16.546  196.878   16.035  188.996   22.666  204.776   22.687  392.401 24.041  408.770 23.083  -16.36859      33.32847 
1 1 1 -7  6   6  f 449.258 15.493  245.116   16.779  236.584   23.698  253.694   23.761  439.913 22.387  455.762 21.657  -15.84918      31.14787 
1 1 1 -7  6   7  o 344.392 21.856  144.934   18.078  146.017   22.268  142.839   30.965  344.595 26.981  337.569 38.693  7.026093       47.17142 
1 1 1 -7  6   8  o 571.915 32.265  402.020   44.369  402.020   44.369  0.0000    0.0000  571.915 32.265  ?       ?       0.000000       32.26476 
1 1 1 -7  6   9  f 452.145 18.091  248.151   19.708  240.530   27.840  255.807   27.905  443.804 26.098  457.875 25.342  -14.07025      36.37788 
1 1 1 -7  6   10 o 739.379 28.491  666.574   50.763  688.649   71.871  644.599   71.707  747.966 39.946  723.118 41.246  24.84845       57.41835 
1 1 1 -7  6   11 o 629.261 35.204  485.427   53.268  0.0000    0.0000  485.427   53.268  ?       ?       629.261 35.204  0.000000       35.20406 
1 1 1 -7  6   12 o 648.405 25.325  511.741   39.568  507.274   56.019  516.188   55.897  642.790 36.245  648.550 35.839  -5.760193      50.97215 
1 1 1 -7  6   13 o 737.209 32.435  665.529   57.587  642.956   73.905  700.416   91.879  720.837 42.658  748.529 51.150  -27.69135      66.60362 
1 1 1 -7  6   14 o 1007.42 48.583  1266.74   117.814 1266.74   117.814 0.0000    0.0000  1007.42 48.583  ?       ?       0.000000       48.58345 
1 1 1 -7  6   15 o 462.779 18.653  260.276   20.797  256.485   29.445  264.049   29.378  457.762 26.760  464.593 26.300  -6.830872      37.52016 
1 1 1 -7  6   16 o 280.758 17.034  95.956    11.491  89.068    16.326  102.718   16.177  269.034 25.438  289.487 23.345  -20.45309      34.52630 
1 1 1 -7  6   17 o 459.338 23.081  257.902   25.513  0.0000    0.0000  257.902   25.513  ?       ?       459.338 23.081  0.000000       23.08076 
1 1 1 -7  6   18 o 358.880 17.177  156.868   14.839  153.960   19.002  161.414   23.758  354.444 22.320  361.601 27.418  -7.157471      35.35443 
1 1 1 -7  6   19 o 226.053 12.290  62.128    6.6821  56.316    9.6261  67.533    9.2830  214.125 18.812  235.066 16.462  -20.94083      24.99746 
1 1 1 -7  6   20 f 587.253 44.299  446.395   62.343  446.395   62.343  0.0000    0.0000  587.253 44.299  ?       ?       0.000000       44.29924 
1 1 1 -7  6   21 o 160.714 11.565  31.512    4.4572  30.439    6.7143  32.358    5.9599  156.738 18.074  162.215 15.403  -5.477783      23.74724 
1 1 1 -7  6   22 o 298.578 13.874  108.907   9.9733  102.529   14.480  114.665   13.757  287.477 21.008  304.902 18.780  -17.42554      28.17834 
1 1 1 -7  6   23 o 391.884 30.687  196.989   28.802  0.0000    0.0000  196.989   28.802  ?       ?       391.884 30.687  0.000000       30.68695 
1 1 1 -7  6   24 o 257.403 16.831  81.930    10.402  79.149    15.927  83.998    13.736  248.428 26.989  258.395 22.236  -9.966461      34.96874 
1 1 1 -7  6   25 o 65.055  25.134  3.7924    5.6020  7.5794    12.033  2.7446    6.3297  91.370  36.372  64.625  26.152  26.74557       44.79808 
1 1 1 -7  6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  6   27 o 130.207 13.510  21.108    4.1853  25.076    8.3828  19.790    4.8303  136.876 26.324  125.145 16.380  11.73062       31.00418 
1 1 1 -7  6   28 o 54.547  20.039  3.1639    3.4621  2.5982    6.8577  3.3574    4.0107  64.967  26.861  57.263  21.468  7.703602       34.38543 
1 1 1 -7  7   1  o 544.388 27.810  365.278   36.430  441.756   51.581  289.167   51.458  594.715 36.095  476.004 45.324  118.7111       57.94073 
1 1 1 -7  7   2  o 373.022 15.829  169.271   14.223  165.962   20.150  172.556   20.079  367.828 22.803  375.229 22.265  -7.400787      31.86969 
1 1 1 -7  7   3  o 456.760 26.445  256.712   29.037  0.0000    0.0000  256.712   29.037  ?       ?       456.760 26.445  0.000000       26.44509 
1 1 1 -7  7   4  o 406.188 16.906  200.735   16.543  210.881   23.414  190.622   23.375  414.859 23.474  394.046 24.696  20.81235       34.07168 
1 1 1 -7  7   5  o 275.629 11.792  92.120    7.8284  90.048    10.247  95.024    12.133  272.037 15.668  279.113 18.103  -7.076721      23.94182 
1 1 1 -7  7   6  o 595.513 23.600  432.685   33.862  432.082   47.890  433.287   47.887  591.869 33.654  592.716 33.603  -0.8469238     47.55761 
1 1 1 -7  7   7  o 693.484 39.533  594.932   65.913  594.932   65.913  0.0000    0.0000  693.484 39.533  ?       ?       0.000000       39.53263 
1 1 1 -7  7   8  o 487.344 19.713  288.474   23.146  282.278   32.662  294.725   32.805  480.505 28.281  491.127 27.781  -10.62225      39.64294 
1 1 1 -7  7   9  o 419.614 17.319  213.570   17.507  216.292   24.817  210.874   24.702  421.278 24.506  415.917 24.712  5.360962       34.80264 
1 1 1 -7  7   10 o 480.215 28.020  281.484   32.345  0.0000    0.0000  281.484   32.345  ?       ?       480.215 28.020  0.000000       28.02047 
1 1 1 -7  7   11 o 493.953 18.330  295.967   21.821  289.509   28.696  304.819   33.599  487.597 24.455  499.699 27.962  -12.10205      37.14778 
1 1 1 -7  7   12 o 71.137  14.674  6.3497    2.4365  7.9112    3.2280  4.2821    3.7144  79.286  17.347  61.743  20.924  17.54266       27.17958 
1 1 1 -7  7   13 o 106.831 17.146  14.174    4.2727  14.174    4.2727  0.0000    0.0000  106.831 17.146  ?       ?       0.000000       17.14622 
1 1 1 -7  7   14 o 128.916 12.036  20.278    3.7029  18.549    4.7896  22.846    5.8379  122.614 16.606  136.050 18.232  -13.43642      24.66149 
1 1 1 -7  7   15 o 157.920 10.319  30.284    3.9128  28.489    5.0445  32.994    6.1993  152.772 13.827  164.242 15.830  -11.47003      21.01841 
1 1 1 -7  7   16 o 178.102 16.747  38.821    7.1164  0.0000    0.0000  38.821    7.1164  ?       ?       178.102 16.747  0.000000       16.74711 
1 1 1 -7  7   17 o 307.049 17.852  114.971   13.177  104.214   18.765  125.435   18.507  290.323 27.085  319.456 24.176  -29.13257      36.30522 
1 1 1 -7  7   18 o 286.184 13.894  99.606    9.5711  100.383   13.551  98.832    13.520  286.228 19.731  283.973 19.846  2.255157       27.98508 
1 1 1 -7  7   19 o 358.927 19.255  157.831   16.624  161.374   24.587  154.848   22.562  359.831 28.536  353.145 26.660  6.685333       39.05242 
1 1 1 -7  7   20 o 247.623 12.188  74.627    7.2640  73.286    8.9054  77.292    12.557  244.839 15.140  250.047 20.994  -5.207794      25.88361 
1 1 1 -7  7   21 o 519.227 28.026  338.648   35.002  335.291   50.097  341.851   48.923  505.203 41.438  511.617 39.925  -6.414032      57.54209 
1 1 1 -7  7   22 o 300.302 15.784  110.719   11.403  0.0000    0.0000  110.719   11.403  ?       ?       300.302 15.784  0.000000       15.78362 
1 1 1 -7  7   23 o 216.971 11.587  57.500    6.0474  59.371    8.3711  55.457    8.7459  219.361 15.915  211.560 17.274  7.801010       23.48769 
1 1 1 -7  7   24 o 286.430 21.381  103.155   14.678  118.151   18.512  77.762    24.089  304.185 25.441  233.752 44.308  70.43306       51.09194 
1 1 1 -7  7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  7   26 o 253.613 23.996  83.165    14.518  73.575    22.563  89.940    18.965  222.637 43.537  258.302 31.033  -35.66423      53.46529 
1 1 1 -7  7   27 o 184.292 16.622  42.733    7.3159  34.192    11.335  48.832    9.5780  157.066 30.994  195.028 20.656  -37.96198      37.24633 
1 1 1 -7  7   28 o 128.344 19.040  21.261    5.7211  0.0000    0.0000  21.261    5.7211  ?       ?       128.344 19.040  0.000000       19.04022 
1 1 1 -7  8   1  o 150.488 11.248  27.568    4.0570  29.996    5.8704  25.348    5.6132  156.415 15.760  143.538 16.498  12.87685       22.81583 
1 1 1 -7  8   2  o 288.006 18.386  101.268   12.718  0.0000    0.0000  101.268   12.718  ?       ?       288.006 18.386  0.000000       18.38645 
1 1 1 -7  8   3  o 298.417 12.467  108.016   8.9621  114.475   13.953  103.480   11.693  306.281 18.963  291.513 16.684  14.76822       25.25784 
1 1 1 -7  8   4  o 273.050 11.892  90.395    7.8204  84.237    10.190  99.218    12.198  263.072 16.122  285.346 17.795  -22.27466      24.01234 
1 1 1 -7  8   5  o 401.438 21.570  196.459   20.828  192.522   29.417  200.415   29.493  395.303 31.074  403.518 30.501  -8.214752      43.54178 
1 1 1 -7  8   6  o 172.837 15.264  36.448    6.3040  36.448    6.3040  0.0000    0.0000  172.837 15.264  ?       ?       0.000000       15.26432 
1 1 1 -7  8   7  o 860.706 33.206  906.675   68.872  922.926   97.380  890.410   97.418  862.552 46.940  846.734 47.850  15.81793       67.03004 
1 1 1 -7  8   8  o 711.055 25.485  615.126   43.679  624.929   57.563  601.821   67.061  714.700 33.454  699.366 39.883  15.33368       52.05617 
1 1 1 -7  8   9  o 554.547 30.624  375.755   40.841  0.0000    0.0000  375.755   40.841  ?       ?       554.547 30.624  0.000000       30.62406 
1 1 1 -7  8   10 o 48.923  18.039  2.2674    2.8097  3.5007    4.1839  1.2544    3.7921  60.134  22.040  50.026  20.243  10.10816       29.92530 
1 1 1 -7  8   11 f 453.566 20.575  250.060   22.472  259.446   28.713  235.223   36.099  461.100 25.897  437.116 34.487  23.98331       43.12770 
1 1 1 -7  8   12 o 40.449  18.519  -2.8656   4.0703  -2.8656   4.0703  0.0000    0.0000  40.449  18.519  ?       ?       0.000000       18.51904 
1 1 1 -7  8   13 o 285.454 13.839  98.861    9.5087  95.667    13.256  102.245   13.647  280.056 19.732  289.583 19.637  -9.527313      27.83797 
1 1 1 -7  8   14 o 928.779 36.492  1064.73   81.666  1064.15   115.513 1065.31   115.474 917.960 52.339  918.498 52.291  -0.5373535     73.98464 
1 1 1 -7  8   15 o 385.619 24.016  182.032   22.247  0.0000    0.0000  182.032   22.247  ?       ?       385.619 24.016  0.000000       24.01614 
1 1 1 -7  8   16 o 172.367 14.719  36.286    6.0664  32.502    8.4337  40.342    8.7325  161.801 22.173  180.919 20.345  -19.11815      30.09248 
1 1 1 -7  8   17 o 518.562 23.188  329.708   28.956  326.412   37.059  334.876   46.398  513.279 30.037  516.268 37.481  -2.988281      48.03208 
1 1 1 -7  8   18 o 291.022 14.869  103.208   10.412  99.377    17.092  105.468   13.129  283.041 25.279  293.421 18.630  -10.37985      31.40241 
1 1 1 -7  8   19 f 140.604 16.573  24.432    5.5178  24.432    5.5178  0.0000    0.0000  140.604 16.573  ?       ?       0.000000       16.57306 
1 1 1 -7  8   20 o 338.639 16.494  140.475   13.444  140.530   17.163  140.389   21.626  337.116 21.196  334.495 27.009  2.620941       34.33278 
1 1 1 -7  8   21 o 300.531 20.171  111.942   14.550  111.719   17.439  112.455   26.395  298.441 24.417  291.677 38.417  6.764587       45.51980 
1 1 1 -7  8   22 o 540.285 24.897  367.068   32.388  342.607   52.613  381.994   41.099  501.392 43.907  544.844 31.377  -43.45206      53.96629 
1 1 1 -7  8   23 o 139.319 13.776  23.987    4.5730  30.419    7.9964  20.862    5.5745  154.544 22.057  128.602 18.485  25.94196       28.77877 
1 1 1 -7  8   24 o 169.647 40.172  41.038    16.197  41.038    16.197  0.0000    0.0000  169.647 40.172  ?       ?       0.000000       40.17225 
1 1 1 -7  8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  8   26 o 294.100 19.733  109.665   13.930  94.962    21.149  120.931   18.513  261.446 34.335  304.190 25.441  -42.74475      42.73323 
1 1 1 -7  8   27 o 95.323  20.553  11.982    4.5905  0.0000    0.0000  11.982    4.5905  ?       ?       95.323  20.553  0.000000       20.55260 
1 1 1 -7  9   1  o 366.743 23.503  164.754   20.700  0.0000    0.0000  164.754   20.700  ?       ?       366.743 23.503  0.000000       23.50273 
1 1 1 -7  9   2  o 201.369 14.561  49.387    7.0309  51.128    9.5027  47.281    10.451  204.200 19.513  195.770 22.523  8.430038       29.79973 
1 1 1 -7  9   3  o 454.561 18.374  251.145   20.123  245.427   28.423  256.892   28.493  447.710 26.413  458.214 25.862  -10.50372      36.96611 
1 1 1 -7  9   4  o 413.378 17.440  207.498   17.366  214.217   24.560  200.780   24.559  418.863 24.393  405.307 25.223  13.55630       35.08849 
1 1 1 -7  9   5  o 365.934 21.847  163.132   19.213  163.132   19.213  0.0000    0.0000  365.934 21.847  ?       ?       0.000000       21.84701 
1 1 1 -7  9   6  o 763.827 32.870  713.654   60.472  717.559   77.493  707.572   96.705  762.669 42.252  752.449 53.585  10.21991       68.23914 
1 1 1 -7  9   7  o 488.185 20.005  289.307   23.528  303.742   33.279  274.882   33.267  498.971 27.735  474.322 29.192  24.64871       40.26688 
1 1 1 -7  9   8  o 350.336 28.094  150.240   23.563  0.0000    0.0000  150.240   23.563  ?       ?       350.336 28.094  0.000000       28.09438 
1 1 1 -7  9   9  o 428.618 17.589  222.858   18.162  243.015   25.849  203.204   25.525  446.687 24.058  408.018 26.048  38.66864       35.45864 
1 1 1 -7  9   10 o 430.761 15.155  224.862   15.736  239.993   22.355  210.002   22.154  444.273 20.901  415.326 22.174  28.94678       30.47193 
1 1 1 -7  9   11 o 579.522 22.770  408.753   31.796  406.104   38.987  414.014   54.945  576.408 28.101  578.515 39.578  -2.107666      48.53975 
1 1 1 -7  9   12 o 428.543 19.113  223.271   19.724  209.535   25.429  244.020   31.252  413.949 25.570  446.004 29.185  -32.05527      38.80143 
1 1 1 -7  9   13 f 403.201 16.856  197.454   16.372  198.515   23.124  196.386   23.183  403.051 23.871  400.836 24.068  2.214844       33.89814 
1 1 1 -7  9   14 o 221.225 19.013  59.883    10.056  75.610    18.025  52.775    12.118  246.364 30.989  206.545 24.796  39.81885       39.68861 
1 1 1 -7  9   15 o 915.428 45.219  1056.25   99.628  1013.76   200.932 1070.10   114.723 828.901 102.595 915.101 52.144  -86.20007      115.0860 
1 1 1 -7  9   16 o 397.519 16.952  192.460   16.232  191.242   23.033  193.662   22.879  394.417 24.307  397.009 23.982  -2.591431      34.14577 
1 1 1 -7  9   17 o 264.988 11.797  85.287    7.5282  93.885    11.591  79.014    9.9009  277.076 17.415  254.326 16.210  22.75027       23.79147 
1 1 1 -7  9   18 o 563.669 32.861  399.721   44.525  399.721   44.525  0.0000    0.0000  563.669 32.861  ?       ?       0.000000       32.86136 
1 1 1 -7  9   19 o 244.121 11.734  72.538    6.8955  74.035    8.8944  70.284    10.917  245.983 15.049  238.661 19.106  7.322052       24.32119 
1 1 1 -7  9   20 o 415.390 23.062  214.788   23.037  205.588   32.670  223.886   32.489  399.225 34.227  418.050 32.444  -18.82550      47.16030 
1 1 1 -7  9   21 o 356.856 23.109  159.382   19.802  0.0000    0.0000  159.382   19.802  ?       ?       356.856 23.109  0.000000       23.10933 
1 1 1 -7  9   22 o 298.550 15.824  109.838   11.365  107.448   19.076  111.153   14.151  289.334 27.645  298.659 19.736  -9.324371      33.96699 
1 1 1 -7  9   23 o 341.463 20.066  146.052   16.469  151.385   18.942  129.534   33.338  345.843 22.814  297.812 47.999  48.03165       53.14526 
1 1 1 -7  9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  9   25 o 168.323 15.191  35.359    6.1067  34.495    9.4564  35.978    7.9980  161.902 24.997  167.775 20.148  -5.872177      32.10633 
1 1 1 -7  9   26 o 234.148 24.483  71.928    13.635  0.0000    0.0000  71.928    13.635  ?       ?       234.148 24.483  0.000000       24.48271 
1 1 1 -7  10  1  o 381.500 19.769  177.194   18.146  0.0000    0.0000  177.194   18.146  ?       ?       381.500 19.769  0.000000       19.76916 
1 1 1 -7  10  2  o 448.261 23.857  245.113   25.725  246.617   36.356  243.603   36.405  447.278 33.921  444.448 34.191  2.830048       48.16296 
1 1 1 -7  10  3  o 239.553 16.554  69.830    9.5148  71.761    13.399  67.866    13.513  241.939 23.225  235.069 24.155  6.870026       33.50919 
1 1 1 -7  10  4  o 557.596 27.112  379.193   36.388  379.193   36.388  0.0000    0.0000  557.596 27.112  ?       ?       0.000000       27.11201 
1 1 1 -7  10  5  o 972.172 37.908  1158.94   88.802  1078.91   125.510 1239.17   125.662 929.297 56.205  998.355 52.319  -69.05865      76.78722 
1 1 1 -7  10  6  o 971.558 34.913  1154.29   81.758  1089.09   107.793 1242.60   125.452 938.438 47.735  1000.28 52.129  -61.84180      70.68249 
1 1 1 -7  10  7  o 475.020 27.606  275.340   31.523  0.0000    0.0000  275.340   31.523  ?       ?       475.020 27.606  0.000000       27.60620 
1 1 1 -7  10  8  o 577.542 29.088  407.293   40.428  405.301   57.179  409.284   57.168  572.719 41.638  575.611 41.415  -2.891846      58.72749 
1 1 1 -7  10  9  f 436.147 23.492  231.779   24.645  253.357   34.945  210.424   34.763  454.288 32.068  413.069 35.193  41.21866       47.61203 
1 1 1 -7  10  10 o 530.660 21.437  342.512   27.407  349.556   38.780  335.482   38.740  534.132 30.196  523.074 30.814  11.05786       43.14265 
1 1 1 -7  10  11 o 114.979 19.028  16.460    5.0974  16.460    5.0974  0.0000    0.0000  114.979 19.028  ?       ?       0.000000       19.02821 
1 1 1 -7  10  12 o 595.162 23.756  432.014   34.065  413.473   48.091  450.687   48.261  578.916 34.566  604.999 33.169  -26.08270      47.90576 
1 1 1 -7  10  13 o 311.128 14.401  117.523   10.788  115.211   15.093  119.937   15.424  307.145 20.471  313.403 20.498  -6.258148      28.96992 
1 1 1 -7  10  14 f 517.369 30.083  330.118   37.413  0.0000    0.0000  330.118   37.413  ?       ?       517.369 30.083  0.000000       30.08329 
1 1 1 -7  10  15 o 481.158 22.039  283.380   25.533  284.115   41.124  282.919   32.572  476.352 36.026  478.627 28.315  -2.274597      45.82145 
1 1 1 -7  10  16 o 410.131 14.913  204.660   14.742  200.109   20.776  209.276   20.921  403.860 21.384  413.134 21.045  -9.274445      30.00311 
1 1 1 -7  10  17 o 220.221 17.477  59.535    9.2157  59.535    9.2157  0.0000    0.0000  220.221 17.477  ?       ?       0.000000       17.47690 
1 1 1 -7  10  18 o 514.415 21.156  326.068   26.217  328.487   37.116  323.659   37.039  510.968 30.222  507.070 30.395  3.897797       42.86311 
1 1 1 -7  10  19 o 158.292 11.757  30.626    4.4609  31.251    5.6826  29.623    7.2010  159.307 14.950  153.906 19.841  5.401260       24.84291 
1 1 1 -7  10  20 o 277.793 25.019  97.320    16.600  0.0000    0.0000  97.320    16.600  ?       ?       277.793 25.019  0.000000       25.01886 
1 1 1 -7  10  21 o 247.097 14.488  75.028    8.6048  70.862    13.885  77.626    10.964  236.177 24.718  250.061 18.287  -13.88399      30.74752 
1 1 1 -7  10  22 o 248.415 13.118  75.748    7.8395  76.821    11.487  74.813    10.725  247.789 19.356  244.982 18.266  2.807388       26.61361 
1 1 1 -7  10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  10  24 o 147.037 20.826  27.794    7.1864  26.382    12.656  28.465    8.7305  135.265 37.468  146.685 25.583  -11.41995      45.36865 
1 1 1 -7  10  25 o 46.196  20.284  -0.6963   4.3514  0.0000    6.6367  -1.2213   5.7630  58.430  25.363  52.071  23.082  6.359558       34.29312 
1 1 1 -7  11  1  o 1009.32 49.607  1267.95   120.509 1323.73   170.414 1212.15   170.437 1016.52 69.865  969.727 73.344  46.79767       101.2939 
1 1 1 -7  11  2  o 498.744 22.138  302.437   26.590  277.381   42.821  318.161   33.922  474.310 37.705  510.566 27.623  -36.25528      46.74063 
1 1 1 -7  11  3  f 587.596 28.499  421.130   40.309  421.130   40.309  0.0000    0.0000  587.596 28.499  ?       ?       0.000000       28.49940 
1 1 1 -7  11  4  o 468.342 19.412  266.187   21.902  242.883   30.875  289.790   31.073  445.872 28.837  487.616 26.495  -41.74442      39.16044 
1 1 1 -7  11  5  o 559.664 22.511  380.544   30.354  363.154   42.856  398.050   42.998  544.740 32.738  570.719 31.326  -25.97986      45.31155 
1 1 1 -7  11  6  o 662.283 37.796  538.800   60.181  0.0000    0.0000  538.800   60.181  ?       ?       662.283 37.796  0.000000       37.79601 
1 1 1 -7  11  7  o 433.786 23.227  229.136   24.236  238.411   34.371  219.964   34.180  440.694 32.535  422.934 33.755  17.75955       46.88210 
1 1 1 -7  11  8  o 161.972 16.869  32.119    6.5000  40.884    9.6324  24.790    8.8075  182.141 22.375  140.382 26.967  41.75888       35.04083 
1 1 1 -7  11  9  o 755.107 33.038  699.471   60.082  693.308   95.972  703.443   77.050  742.008 53.943  753.318 42.538  -11.31073      68.69722 
1 1 1 -7  11  10 o 350.672 19.201  149.662   16.194  149.662   16.194  0.0000    0.0000  350.672 19.201  ?       ?       0.000000       19.20146 
1 1 1 -7  11  11 o 743.712 26.992  676.165   48.383  679.499   63.765  671.640   74.281  742.073 35.697  734.680 42.055  7.393188       55.16238 
1 1 1 -7  11  12 o 235.303 12.989  67.236    7.3503  58.147    9.9660  78.078    10.884  217.951 19.134  252.983 17.937  -35.03261      26.22698 
1 1 1 -7  11  13 o 727.498 82.611  733.552   142.528 0.0000    0.0000  733.552   142.528 ?       ?       727.498 82.611  0.000000       82.61118 
1 1 1 -7  11  14 o 318.112 14.725  123.068   11.278  113.125   15.733  133.579   16.176  303.641 21.604  330.353 20.382  -26.71219      29.70054 
1 1 1 -7  11  15 f 489.060 22.413  293.619   26.393  310.647   42.497  282.927   33.676  496.841 35.666  477.209 29.372  19.63281       46.20382 
1 1 1 -7  11  16 o 195.622 15.123  46.835    7.0867  46.835    7.0867  0.0000    0.0000  195.622 15.123  ?       ?       0.000000       15.12281 
1 1 1 -7  11  17 o 258.547 13.068  81.475    8.1308  79.933    11.245  83.165    11.771  254.882 18.398  259.877 18.890  -4.995773      26.36858 
1 1 1 -7  11  18 o 414.547 17.917  211.192   17.889  184.028   25.152  238.997   25.447  382.352 27.430  437.914 24.163  -55.56250      36.55544 
1 1 1 -7  11  19 o 181.901 23.098  41.774    9.9153  0.0000    0.0000  41.774    9.9153  ?       ?       181.901 23.098  0.000000       23.09832 
1 1 1 -7  11  20 o 299.644 15.869  110.532   11.439  107.594   14.414  115.531   18.800  293.747 20.452  301.494 26.084  -7.746552      33.14653 
1 1 1 -7  11  21 o 114.406 18.350  16.595    4.8969  23.746    7.4213  11.080    6.5171  135.592 23.523  92.148  27.332  43.44351       36.06096 
1 1 1 -7  11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  11  23 o 75.420  23.409  7.3062    4.7067  10.475    9.4782  6.2690    5.4225  92.212  33.264  72.461  25.254  19.75116       41.76467 
1 1 1 -7  11  24 o 257.085 14.247  81.995    8.8081  79.088    12.164  85.200    12.772  248.982 20.415  258.315 20.651  -9.332886      29.03860 
1 1 1 -7  11  25 o 84.608  25.086  9.5610    5.4908  3.4832    10.278  11.989    6.4954  77.050  32.444  93.872  27.135  -16.82250      42.29522 
1 1 1 -7  12  1  o 1046.31 44.975  1349.92   113.344 1365.84   145.565 1325.39   180.640 1045.31 57.907  1018.77 73.948  26.54205       93.92312 
1 1 1 -7  12  2  o 434.415 25.383  229.966   26.506  229.966   26.506  0.0000    0.0000  434.415 25.383  ?       ?       0.000000       25.38333 
1 1 1 -7  12  3  o 361.867 20.504  159.202   17.840  179.289   25.225  139.102   25.233  383.063 27.458  336.470 31.427  46.59399       41.73199 
1 1 1 -7  12  4  o 661.458 28.680  533.403   45.690  548.104   58.457  510.323   73.247  668.547 36.355  641.415 47.641  27.13239       59.92819 
1 1 1 -7  12  5  o 307.682 15.727  114.872   11.643  116.406   18.400  113.847   15.037  308.539 24.913  305.748 20.489  2.791016       32.25660 
1 1 1 -7  12  6  f 525.881 39.192  341.491   49.400  0.0000    0.0000  341.491   49.400  ?       ?       525.881 39.192  0.000000       39.19156 
1 1 1 -7  12  7  o 570.200 25.580  396.458   35.123  402.542   56.445  392.614   44.868  570.019 41.296  565.538 33.006  4.480896       52.86528 
1 1 1 -7  12  8  o 676.430 24.764  557.619   40.373  553.526   53.145  563.205   62.083  671.518 32.881  675.419 38.229  -3.901428      50.42451 
1 1 1 -7  12  9  o 369.578 20.068  166.322   17.839  166.322   17.839  0.0000    0.0000  369.578 20.068  ?       ?       0.000000       20.06811 
1 1 1 -7  12  10 o 439.827 15.832  234.751   16.784  228.148   23.641  241.462   23.833  432.378 22.727  444.945 22.258  -12.56726      31.81077 
1 1 1 -7  12  11 o 343.191 13.345  142.844   11.036  141.282   15.509  144.446   15.707  340.498 18.940  344.296 18.969  -3.798645      26.80625 
1 1 1 -7  12  12 o 690.943 34.102  591.668   56.710  0.0000    0.0000  591.668   56.710  ?       ?       690.943 34.102  0.000000       34.10184 
1 1 1 -7  12  13 o 576.268 26.096  408.519   36.211  381.852   46.259  450.716   58.191  553.069 34.822  597.596 40.574  -44.52734      53.46770 
1 1 1 -7  12  14 o 282.559 17.978  97.689    12.200  94.526    16.994  101.054   17.525  275.965 25.807  285.439 25.707  -9.474701      36.42561 
1 1 1 -7  12  15 o 305.604 26.426  116.294   19.306  116.294   19.306  0.0000    0.0000  305.604 26.426  ?       ?       0.000000       26.42611 
1 1 1 -7  12  16 o 615.004 24.687  468.958   36.580  475.933   51.819  462.030   51.647  611.274 35.263  601.860 35.705  9.414185       50.18255 
1 1 1 -7  12  17 o 293.693 15.695  105.698   11.088  109.315   18.030  103.498   14.062  295.130 25.556  289.177 20.271  5.953461       32.61930 
1 1 1 -7  12  18 f 243.020 18.486  73.086    10.765  0.0000    0.0000  73.086    10.765  ?       ?       243.020 18.486  0.000000       18.48639 
1 1 1 -7  12  19 o 228.801 10.995  63.847    6.0556  56.097    8.3100  72.622    8.8427  213.107 16.275  242.969 15.150  -29.86230      22.23521 
1 1 1 -7  12  20 o 170.907 19.456  36.723    7.8849  31.471    9.1420  51.978    15.581  155.986 25.130  196.694 34.043  -40.70834      42.31316 
1 1 1 -7  12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  12  22 o 68.056  23.573  5.4863    4.7211  7.1409    12.904  5.2306    5.0728  91.178  37.177  67.937  24.357  23.24081       44.44501 
1 1 1 -7  12  23 o 241.181 18.263  73.360    10.555  72.020    14.956  74.690    14.897  233.172 27.071  238.023 26.366  -4.851273      37.78874 
1 1 1 -7  12  24 o 117.027 23.864  18.257    6.5136  0.0000    0.0000  18.257    6.5136  ?       ?       117.027 23.864  0.000000       23.86444 
1 1 1 -7  13  1  o 677.014 29.159  558.753   47.549  560.094   61.652  556.784   74.699  675.544 37.954  670.824 46.410  4.719482       59.95330 
1 1 1 -7  13  2  o 536.335 31.639  351.830   40.785  351.830   40.785  0.0000    0.0000  536.335 31.639  ?       ?       0.000000       31.63886 
1 1 1 -7  13  3  o 596.797 21.951  432.675   31.574  443.223   41.557  418.272   48.560  602.709 28.642  584.021 34.596  18.68860       44.91344 
1 1 1 -7  13  4  o 581.861 23.559  411.882   33.026  413.045   46.666  410.715   46.746  580.410 33.445  578.723 33.602  1.686890       47.40926 
1 1 1 -7  13  5  f 891.183 50.361  990.954   107.912 0.0000    0.0000  990.954   107.912 ?       ?       891.183 50.361  0.000000       50.36094 
1 1 1 -7  13  6  o 304.575 12.460  112.391   9.1428  124.570   13.047  100.638   12.816  320.206 16.937  287.509 18.563  32.69687       25.12880 
1 1 1 -7  13  7  o 519.948 26.989  330.480   33.762  326.671   47.640  334.323   47.855  513.561 38.708  519.671 38.415  -6.109863      54.53512 
1 1 1 -7  13  8  o 550.054 40.948  376.285   53.987  376.285   53.987  0.0000    0.0000  550.054 40.948  ?       ?       0.000000       40.94796 
1 1 1 -7  13  9  o 677.691 34.212  566.431   55.793  542.982   78.748  590.065   79.060  655.560 50.137  684.705 48.133  -29.14514      69.50195 
1 1 1 -7  13  10 o 151.028 19.846  28.201    7.0613  26.512    9.6353  30.160    10.378  144.666 28.602  154.475 28.891  -9.809479      40.65386 
1 1 1 -7  13  11 o 269.744 26.848  90.046    17.252  0.0000    0.0000  90.046    17.252  ?       ?       269.744 26.848  0.000000       26.84830 
1 1 1 -7  13  12 o 567.432 29.373  398.350   40.101  382.572   56.564  414.295   56.861  548.482 43.062  571.925 41.462  -23.44263      59.77809 
1 1 1 -7  13  13 o 387.130 17.110  182.869   15.952  169.014   22.346  197.264   22.778  369.824 25.179  400.181 23.682  -30.35638      34.56595 
1 1 1 -7  13  14 o 207.403 19.287  53.048    9.5467  53.048    9.5467  0.0000    0.0000  207.403 19.287  ?       ?       0.000000       19.28699 
1 1 1 -7  13  15 o 300.919 18.549  111.307   13.411  116.597   18.758  105.776   19.180  305.557 25.665  290.129 27.719  15.42850       37.77612 
1 1 1 -7  13  16 o 154.862 17.212  29.723    6.3264  27.657    8.6176  32.139    9.3172  147.176 25.156  158.924 25.118  -11.74800      35.54899 
1 1 1 -7  13  17 o 290.443 22.250  105.273   15.483  0.0000    0.0000  105.273   15.483  ?       ?       290.443 22.250  0.000000       22.24965 
1 1 1 -7  13  18 o 47.501  20.627  -0.5135   4.3936  0.2081    4.8118  -4.1321   10.776  51.617  21.986  68.518  30.877  -16.90136      37.90530 
1 1 1 -7  13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  13  21 o 101.595 16.745  13.120    3.9641  8.6061    7.0479  15.209    4.7943  83.423  28.807  108.877 18.926  -25.45379      34.46795 
1 1 1 -7  13  22 o 221.837 13.998  60.979    7.4588  63.868    10.481  58.014    10.617  224.363 19.544  213.016 20.915  11.34676       28.62477 
1 1 1 -7  13  23 o 121.312 30.149  20.469    8.7915  0.0000    0.0000  20.469    8.7915  ?       ?       121.312 30.149  0.000000       30.14927 
1 1 1 -7  14  1  o 786.570 44.169  764.470   83.538  764.470   83.538  0.0000    0.0000  786.570 44.169  ?       ?       0.000000       44.16859 
1 1 1 -7  14  2  o 225.435 12.978  61.665    7.0337  77.695    10.075  46.427    9.8236  252.771 16.602  194.482 21.269  58.28922       26.98149 
1 1 1 -7  14  3  o 92.225  18.304  10.669    3.9317  16.382    5.7738  5.7298    5.3686  114.310 21.716  72.442  25.136  41.86776       33.21712 
1 1 1 -7  14  4  o 618.901 43.426  475.560   64.474  0.0000    0.0000  475.560   64.474  ?       ?       618.901 43.426  0.000000       43.42604 
1 1 1 -7  14  5  o 758.237 30.533  703.779   55.779  738.688   78.888  668.878   78.878  771.881 42.497  733.330 44.766  38.55042       61.72547 
1 1 1 -7  14  6  o 534.614 21.937  347.962   28.253  345.522   39.962  350.401   39.950  530.398 31.347  534.211 31.111  -3.813049      44.16497 
1 1 1 -7  14  7  o 627.980 44.316  492.802   66.756  492.802   66.756  0.0000    0.0000  627.980 44.316  ?       ?       0.000000       44.31631 
1 1 1 -7  14  8  o 939.700 31.692  1085.54   71.796  1062.32   101.479 1108.81   101.592 920.598 45.803  941.292 44.834  -20.69458      64.09328 
1 1 1 -7  14  9  o 542.464 19.102  358.189   24.977  376.480   35.301  339.852   35.345  554.068 26.467  525.886 27.940  28.18103       38.48545 
1 1 1 -7  14  10 o 302.311 22.184  112.143   16.078  0.0000    0.0000  112.143   16.078  ?       ?       302.311 22.184  0.000000       22.18412 
1 1 1 -7  14  11 o 291.957 14.659  103.746   10.300  97.483    14.428  110.255   14.708  281.665 21.377  299.861 20.439  -18.19623      29.57542 
1 1 1 -7  14  12 o 205.520 14.091  51.540    6.9495  47.870    9.5725  55.630    10.105  196.839 20.441  212.460 19.934  -15.62018      28.55163 
1 1 1 -7  14  13 o 100.232 26.913  12.875    6.6492  12.875    6.6492  0.0000    0.0000  100.232 26.913  ?       ?       0.000000       26.91321 
1 1 1 -7  14  14 o 548.195 22.657  371.427   29.921  343.092   42.089  400.377   42.544  519.514 33.741  563.219 31.413  -43.70477      46.09985 
1 1 1 -7  14  15 f 251.822 11.886  77.264    7.2059  71.552    9.8314  83.894    10.593  241.137 16.997  261.228 16.886  -20.09158      23.95893 
1 1 1 -7  14  16 o 105.965 39.828  12.132    13.823  0.0000    0.0000  12.132    13.823  ?       ?       105.965 39.828  0.000000       39.82808 
1 1 1 -7  14  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  14  19 o 292.852 21.052  108.121   14.785  108.121   14.785  0.0000    0.0000  292.852 21.052  ?       ?       0.000000       21.05215 
1 1 1 -7  14  20 o 83.599  21.624  9.1550    4.3970  13.557    6.1841  4.6541    6.2530  100.870 25.411  69.398  26.621  31.47227       36.80200 
1 1 1 -7  14  21 o 270.461 18.937  92.308    12.287  85.756    17.247  99.060    17.508  253.741 28.654  274.468 26.762  -20.72705      39.20773 
1 1 1 -7  14  22 o 49.122  22.817  -4.8271   6.5075  0.0000    0.0000  -4.8271   6.5075  ?       ?       49.122  22.817  0.000000       22.81744 
1 1 1 -7  15  1  f 460.496 19.151  257.553   21.245  277.505   30.115  237.787   29.975  476.775 26.265  440.813 28.316  35.96191       38.62169 
1 1 1 -7  15  2  o 142.994 13.419  24.955    4.5784  25.736    6.9326  24.350    6.0973  144.217 20.487  140.546 18.412  3.671692       27.54484 
1 1 1 -7  15  3  o 197.191 19.382  47.620    9.1078  0.0000    0.0000  47.620    9.1078  ?       ?       197.191 19.382  0.000000       19.38154 
1 1 1 -7  15  4  o 708.870 31.433  616.171   53.660  626.222   85.871  609.731   68.732  705.954 50.722  701.447 40.762  4.506897       65.07127 
1 1 1 -7  15  5  o 589.786 26.675  425.250   37.883  446.354   60.779  411.843   48.445  598.652 42.326  577.812 34.891  20.83997       54.85312 
1 1 1 -7  15  6  o 1052.02 78.881  1478.59   198.885 1478.59   198.885 0.0000    0.0000  1052.02 78.881  ?       ?       0.000000       78.88083 
1 1 1 -7  15  7  o 601.198 30.724  444.951   44.446  425.738   62.722  464.329   62.991  581.610 45.019  608.520 43.157  -26.91022      62.36378 
1 1 1 -7  15  8  o 527.396 27.569  342.011   34.980  343.205   49.354  340.806   49.586  523.419 39.344  521.411 39.690  2.007813       55.88573 
1 1 1 -7  15  9  o 191.621 26.337  45.873    11.862  0.0000    0.0000  45.873    11.862  ?       ?       191.621 26.337  0.000000       26.33725 
1 1 1 -7  15  10 o 83.403  25.245  8.6155    5.5176  15.100    7.6668  1.6486    7.9468  108.641 28.777  69.459  28.834  39.18269       40.73735 
1 1 1 -7  15  11 o 372.919 21.609  170.971   19.371  162.481   27.272  179.616   27.520  359.769 31.723  378.996 30.330  -19.22775      43.88931 
1 1 1 -7  15  12 o 105.944 23.367  14.350    5.8158  11.272    7.9964  17.807    8.4741  95.678  30.622  117.271 29.857  -21.59328      42.76895 
1 1 1 -7  15  13 o 434.923 52.321  258.548   53.836  258.548   53.836  0.0000    0.0000  434.923 52.321  ?       ?       0.000000       52.32129 
1 1 1 -7  15  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  15  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  15  16 o 154.786 25.945  30.923    9.3527  37.877    14.371  25.814    12.318  167.057 36.643  137.722 36.475  29.33498       51.70264 
1 1 1 -7  15  17 o 186.294 17.468  43.229    7.7648  49.648    10.798  36.356    11.174  197.606 23.068  166.306 28.877  31.29994       36.95947 
1 1 1 -7  15  18 o 107.352 22.949  15.065    5.7674  15.927    7.2105  13.533    9.6094  109.204 27.398  101.646 33.643  7.558609       43.38812 
1 1 1 -7  15  19 f 352.455 25.501  160.329   21.552  178.045   25.952  120.958   38.687  367.569 29.493  267.810 61.180  99.75842       67.91760 
1 1 1 -7  15  20 o 200.310 15.514  50.027    7.4442  48.519    11.557  51.096    9.7319  192.208 25.537  200.171 20.424  -7.962769      32.69975 
1 1 1 -7  15  21 o 129.131 26.020  22.384    7.8313  0.0000    0.0000  22.384    7.8313  ?       ?       129.131 26.020  0.000000       26.02039 
1 1 1 -7  16  1  o 283.189 14.227  97.313    9.6955  107.048   13.902  88.093    13.529  296.399 19.537  268.537 21.035  27.86185       28.70817 
1 1 1 -7  16  2  o 206.151 24.925  52.483    12.153  0.0000    0.0000  52.483    12.153  ?       ?       206.151 24.925  0.000000       24.92481 
1 1 1 -7  16  3  f 486.179 20.446  287.620   23.945  310.474   34.062  265.293   33.667  503.401 28.139  464.688 30.173  38.71335       41.25807 
1 1 1 -7  16  4  o 1151.10 45.653  1655.84   126.619 1738.52   179.111 1573.24   179.021 1160.53 64.177  1099.78 67.753  60.74731       93.32327 
1 1 1 -7  16  5  o 298.293 27.577  109.748   19.635  109.748   19.635  0.0000    0.0000  298.293 27.577  ?       ?       0.000000       27.57740 
1 1 1 -7  16  6  o 423.354 23.385  219.364   23.809  208.873   33.426  230.168   33.920  409.914 34.085  430.858 32.857  -20.94400      47.34307 
1 1 1 -7  16  7  o 502.981 26.694  311.215   32.299  296.687   45.490  325.986   45.868  485.892 39.109  510.246 37.497  -24.35352      54.18056 
1 1 1 -7  16  8  f 170.145 27.512  36.491    10.916  0.0000    0.0000  36.491    10.916  ?       ?       170.145 27.512  0.000000       27.51213 
1 1 1 -7  16  9  o 75.492  28.359  5.3201    7.0064  2.6243    8.8858  9.7507    11.392  74.957  30.740  98.084  36.295  -23.12733      47.56300 
1 1 1 -7  16  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  16  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  16  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  16  13 o 207.294 20.907  53.556    10.320  58.168    18.053  51.317    12.578  209.628 37.025  200.956 26.576  8.672119       45.57618 
1 1 1 -7  16  14 o 366.205 25.300  168.753   22.230  141.048   38.593  182.510   27.196  314.527 52.686  377.796 30.064  -63.26895      60.66025 
1 1 1 -7  16  15 o 120.194 20.805  18.419    5.8187  11.334    9.9354  22.118    7.1787  97.127  34.160  131.127 23.541  -33.99989      41.48636 
1 1 1 -7  16  16 o 251.981 15.755  78.423    9.5362  79.021    15.370  78.050    12.160  248.200 26.037  249.503 20.364  -1.303497      33.05494 
1 1 1 -7  16  17 o 96.732  19.782  12.082    4.4638  14.173    6.0583  9.5990    6.6023  103.631 24.588  86.569  27.837  17.06182       37.14105 
1 1 1 -7  16  18 o 140.623 20.428  25.303    6.7326  25.303    6.7326  0.0000    0.0000  140.623 20.428  ?       ?       0.000000       20.42810 
1 1 1 -7  16  19 f 248.412 13.567  76.245    8.1056  77.213    11.341  75.234    11.589  247.208 19.151  243.585 19.880  3.623749       27.60419 
1 1 1 -7  16  20 o 112.834 29.103  17.506    7.9797  0.0000    0.0000  17.506    7.9797  ?       ?       112.834 29.103  0.000000       29.10307 
1 1 1 -7  17  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -7  17  8  o 254.840 26.866  81.035    16.281  0.0000    0.0000  81.035    16.281  ?       ?       254.840 26.866  0.000000       26.86611 
1 1 1 -7  17  9  o 236.478 17.861  68.673    10.122  78.530    14.011  57.912    14.639  251.531 23.339  213.951 29.093  37.57979       37.29757 
1 1 1 -7  17  10 o 130.109 19.857  21.227    6.0400  22.318    8.0957  19.857    9.0710  131.860 26.353  123.456 30.591  8.403870       40.37725 
1 1 1 -7  17  11 o 189.882 19.188  44.724    8.6756  44.724    8.6756  0.0000    0.0000  189.882 19.188  ?       ?       0.000000       19.18805 
1 1 1 -7  17  12 o 84.408  23.414  9.1261    4.9383  2.4223    7.1286  15.312    6.8476  67.480  27.587  108.512 26.395  -41.03158      38.18030 
1 1 1 -7  17  13 o 230.530 14.048  65.160    7.7812  68.835    11.045  61.540    10.964  235.272 19.625  222.003 20.694  13.26923       28.51964 
1 1 1 -7  17  14 o 102.658 27.890  13.863    7.0906  0.0000    0.0000  13.863    7.0906  ?       ?       102.658 27.890  0.000000       27.89045 
1 1 1 -7  17  15 o 261.351 14.273  84.036    8.9717  84.664    12.411  83.348    12.984  260.035 19.921  257.450 21.074  2.584808       28.99972 
1 1 1 -7  17  16 o 278.335 14.386  95.512    9.6343  91.214    13.369  100.156   13.896  268.974 20.748  282.026 20.550  -13.05130      29.20259 
1 1 1 -7  17  17 o 101.263 22.874  13.490    5.4597  13.490    5.4597  0.0000    0.0000  101.263 22.874  ?       ?       0.000000       22.87415 
1 1 1 -7  17  18 o 92.588  21.243  11.266    4.6473  12.863    5.7878  8.3685    7.7969  98.139  24.504  83.546  30.166  14.59270       38.86428 
1 1 1 -7  18  1  o 101.410 20.548  12.955    4.8581  16.069    6.3155  8.4436    7.6029  112.691 23.952  86.856  29.923  25.83476       38.32874 
1 1 1 -7  18  2  o 343.131 14.531  142.984   12.010  131.435   18.226  151.848   15.967  327.401 23.209  352.922 18.807  -25.52161      29.87242 
1 1 1 -7  18  3  o 618.262 25.375  468.845   37.795  477.018   53.360  460.617   53.540  618.793 35.872  607.607 36.669  11.18646       51.29744 
1 1 1 -7  18  4  o 89.731  28.213  9.8224    6.8135  9.8224    6.8135  0.0000    0.0000  89.731  28.213  ?       ?       0.000000       28.21282 
1 1 1 -7  18  5  o 383.653 17.005  179.454   15.712  172.199   21.997  187.011   22.449  373.805 24.509  389.783 23.972  -15.97763      34.28362 
1 1 1 -7  18  6  o 241.576 13.067  71.023    7.5925  69.273    11.195  72.514    10.332  237.339 19.716  243.288 17.711  -5.949051      26.50285 
1 1 1 -7  18  7  o 61.124  26.137  -0.0187   6.8472  0.0000    0.0000  -0.0187   6.8472  ?       ?       61.124  26.137  0.000000       26.13712 
1 1 1 -7  18  8  o 127.123 20.955  20.344    6.2073  15.646    8.1869  26.696    9.5202  110.056 29.998  144.096 28.377  -34.04003      41.29272 
1 1 1 -7  18  9  o 200.652 17.732  49.664    8.5013  58.472    11.690  39.777    12.385  216.454 22.709  175.686 30.294  40.76720       37.85992 
1 1 1 -7  18  10 o 135.275 26.846  23.622    8.4580  23.622    8.4580  0.0000    0.0000  135.275 26.846  ?       ?       0.000000       26.84570 
1 1 1 -7  18  11 o 154.580 15.263  29.496    5.6219  27.169    7.4341  32.604    8.5921  146.650 21.647  160.548 22.808  -13.89775      31.44565 
1 1 1 -7  18  12 f 113.990 20.226  16.537    5.3622  13.380    7.9478  19.174    7.2648  101.392 30.211  121.429 25.589  -20.03740      39.59176 
1 1 1 -7  18  13 o 159.367 22.927  32.394    8.5677  0.0000    0.0000  32.394    8.5677  ?       ?       159.367 22.927  0.000000       22.92717 
1 1 1 -7  18  14 o 368.742 15.483  167.668   13.753  162.284   17.893  175.440   21.497  359.803 20.686  371.735 24.083  -11.93143      31.74765 
1 1 1 -7  18  15 o 60.340  22.420  3.6976    4.3550  5.9919    6.0138  1.1676    6.3151  73.171  26.483  60.440  25.439  12.73137       36.72192 
1 1 1 -7  18  16 o 174.260 19.829  38.542    8.1939  38.542    8.1939  0.0000    0.0000  174.260 19.829  ?       ?       0.000000       19.82887 
1 1 1 -7  18  17 o 74.991  25.223  6.9958    5.3975  -1.3492   7.0135  19.117    8.4527  57.556  25.491  118.007 29.697  -60.45085      39.13670 
1 1 1 -7  19  1  o 223.225 15.331  60.761    8.2117  55.697    12.882  64.228    10.658  211.686 25.734  228.847 19.476  -17.16156      32.27296 
1 1 1 -7  19  2  f 351.952 20.967  151.731   17.735  142.078   24.831  161.782   25.338  337.687 30.797  361.016 29.324  -23.32864      42.52449 
1 1 1 -7  19  3  o 323.963 22.401  129.063   17.413  129.063   17.413  0.0000    0.0000  323.963 22.401  ?       ?       0.000000       22.40113 
1 1 1 -7  19  4  o 176.263 17.355  38.207    7.2896  41.067    11.122  36.054    9.6521  180.777 26.249  169.673 24.252  11.10397       35.73741 
1 1 1 -7  19  5  o 309.565 20.012  117.741   14.876  124.610   20.884  110.665   21.196  316.051 27.649  296.856 29.985  19.19489       40.78683 
1 1 1 -7  19  6  o 113.533 32.675  16.609    9.4376  0.0000    0.0000  16.609    9.4376  ?       ?       113.533 32.675  0.000000       32.67477 
1 1 1 -7  19  7  o 274.691 12.662  91.913    8.3742  90.464    11.456  93.577    12.272  271.379 17.580  275.763 18.541  -4.383972      25.55018 
1 1 1 -7  19  8  o 191.884 14.402  45.136    6.6232  33.395    8.7636  60.774    10.114  162.801 22.931  221.657 19.086  -58.85590      29.83486 
1 1 1 -7  19  9  o 61.637  25.905  0.9653    6.5332  0.9653    6.5332  0.0000    0.0000  61.637  25.905  ?       ?       0.000000       25.90509 
1 1 1 -7  19  10 o 392.928 22.890  192.784   21.620  198.004   30.369  187.420   30.786  391.831 32.392  380.001 33.913  11.82938       46.89734 
1 1 1 -7  19  11 o 247.960 15.724  75.735    9.3643  79.163    11.765  69.809    15.468  252.208 19.473  233.006 28.061  19.20212       34.15610 
1 1 1 -7  19  12 o 42.529  20.654  -10.9408  6.6720  0.0000    0.0000  -10.9408  6.6720  ?       ?       42.529  20.654  0.000000       20.65381 
1 1 1 -7  19  13 o 57.185  22.446  2.6047    4.5241  3.9842    6.2357  1.0715    6.5739  67.725  26.419  61.379  25.902  6.346470       36.99842 
1 1 1 -7  19  14 o 67.632  23.044  5.4548    4.5058  3.6588    6.0558  7.6822    6.7441  66.015  25.952  80.202  28.149  -14.18675      38.28671 
1 1 1 -7  19  15 f 43.158  20.640  -7.6988   6.0801  -7.6988   6.0801  0.0000    0.0000  43.158  20.640  ?       ?       0.000000       20.64042 
1 1 1 -7  19  16 o 97.414  21.503  12.463    4.9215  9.9523    6.1039  17.129    8.3202  86.837  26.607  111.620 30.164  -24.78244      40.22194 
1 1 1 -7  20  1  o 465.949 19.835  265.543   22.261  257.669   31.314  273.588   31.653  455.780 28.602  469.945 28.026  -14.16556      40.04470 
1 1 1 -7  20  2  o 427.182 22.638  224.451   23.263  224.451   23.263  0.0000    0.0000  427.182 22.638  ?       ?       0.000000       22.63772 
1 1 1 -7  20  3  o 166.149 15.665  33.897    6.2095  35.430    7.5998  30.819    10.770  169.257 18.922  154.984 29.867  14.27347       35.35653 
1 1 1 -7  20  4  o 183.077 19.167  41.462    8.3462  37.223    11.524  46.139    12.104  170.703 28.999  191.113 26.984  -20.41006      39.61115 
1 1 1 -7  20  5  o 517.375 31.604  338.106   39.288  0.0000    0.0000  338.106   39.288  ?       ?       517.375 31.604  0.000000       31.60442 
1 1 1 -7  20  6  o 370.621 22.040  170.169   19.632  177.511   27.697  162.757   27.831  373.997 30.952  357.049 32.647  16.94885       44.98733 
1 1 1 -7  20  7  o 340.148 20.967  143.334   17.134  127.262   23.893  160.350   24.584  315.207 31.834  355.879 28.861  -40.67230      42.96886 
1 1 1 -7  20  8  o 274.689 21.043  93.884    13.849  93.884    13.849  0.0000    0.0000  274.689 21.043  ?       ?       0.000000       21.04316 
1 1 1 -7  20  9  o 235.339 14.479  67.990    8.1864  62.377    11.091  74.709    12.134  223.385 20.804  244.656 20.738  -21.27019      29.37498 
1 1 1 -7  20  10 o 208.035 14.654  53.290    7.3128  46.467    9.8290  61.750    10.945  191.959 21.583  221.955 20.662  -29.99655      29.87840 
1 1 1 -7  20  11 o 235.372 27.543  71.701    15.355  0.0000    0.0000  71.701    15.355  ?       ?       235.372 27.543  0.000000       27.54257 
1 1 1 -7  20  12 o 124.959 20.608  20.003    6.0004  22.803    8.6577  17.416    8.3239  130.754 28.253  113.653 29.929  17.10104       41.15767 
1 1 1 -7  20  13 o 205.008 16.681  52.397    8.1849  60.157    12.852  47.103    10.616  215.614 25.163  191.363 23.469  24.25058       34.40883 
1 1 1 -7  20  14 o 147.451 20.153  27.805    6.9865  27.805    6.9865  0.0000    0.0000  147.451 20.153  ?       ?       0.000000       20.15291 
1 1 1 -7  20  15 o 77.575  22.660  7.8500    4.5083  8.7680    6.3009  6.8872    6.4532  82.732  27.237  76.603  27.471  6.128731       38.68428 
1 1 1 -7  21  1  o 351.507 23.031  152.637   19.437  152.637   19.437  0.0000    0.0000  351.507 23.031  ?       ?       0.000000       23.03098 
1 1 1 -7  21  2  o 418.724 23.754  217.044   23.914  226.583   33.777  207.458   33.862  422.841 33.358  403.474 35.112  19.36646       48.43167 
1 1 1 -7  21  3  o 503.801 24.224  314.893   29.377  307.943   37.431  326.041   47.405  493.578 31.578  501.714 39.454  -8.136444      50.53475 
1 1 1 -7  21  4  o 172.517 25.000  37.673    10.109  0.0000    0.0000  37.673    10.109  ?       ?       172.517 25.000  0.000000       25.00032 
1 1 1 -7  21  5  o 309.716 19.967  118.602   14.850  110.083   16.925  147.102   30.957  296.853 23.816  334.595 39.057  -37.74118      45.74522 
1 1 1 -7  21  6  o 87.414  24.680  9.8040    5.4353  15.863    6.9463  0.2363    8.7291  110.392 26.417  68.654  29.437  41.73780       39.55262 
1 1 1 -7  21  7  o 241.766 20.072  72.759    11.610  72.759    11.610  0.0000    0.0000  241.766 20.072  ?       ?       0.000000       20.07235 
1 1 1 -7  21  8  o 424.676 24.540  227.302   25.053  228.640   35.083  225.910   35.788  416.845 35.189  413.326 36.231  3.518921       50.50698 
1 1 1 -7  21  9  o 127.240 19.445  20.521    5.7841  25.473    6.9029  8.8510    10.598  141.599 20.813  91.662  34.779  49.93660       40.53091 
1 1 1 -7  21  10 o 142.811 27.357  26.888    9.0888  0.0000    0.0000  26.888    9.0888  ?       ?       142.811 27.357  0.000000       27.35695 
1 1 1 -7  21  11 o 285.762 15.882  101.112   10.914  89.063    14.816  115.408   16.138  264.234 23.470  301.763 22.310  -37.52979      32.38121 
1 1 1 -7  21  12 o 153.984 18.053  29.919    6.5840  29.513    8.0940  30.712    11.320  150.993 22.923  149.542 32.300  1.451584       39.60736 
1 1 1 -7  21  13 o 61.928  26.009  1.4833    6.5786  1.4833    6.5786  0.0000    0.0000  61.928  26.009  ?       ?       0.000000       26.00907 
1 1 1 -7  22  1  o 267.526 19.348  88.282    12.412  82.781    17.352  94.047    17.762  255.800 28.585  273.365 27.277  -17.56522      39.51124 
1 1 1 -7  22  2  o 134.996 21.778  23.025    6.8561  29.137    9.3518  15.923    10.081  150.797 26.662  111.282 34.212  39.51549       43.37433 
1 1 1 -7  22  3  o 115.561 26.681  17.337    7.2933  0.0000    0.0000  17.337    7.2933  ?       ?       115.561 26.681  0.000000       26.68101 
1 1 1 -7  22  4  o 141.423 18.664  25.009    6.2170  32.060    7.9406  13.841    9.9936  159.721 21.109  104.773 34.291  54.94793       40.26775 
1 1 1 -7  22  5  o 200.680 15.732  49.633    7.5610  46.883    10.124  53.101    11.370  193.081 22.117  205.169 23.371  -12.08852      32.17705 
1 1 1 -7  22  6  o 189.910 26.811  46.376    11.951  46.376    11.951  0.0000    0.0000  189.910 26.811  ?       ?       0.000000       26.81068 
1 1 1 -7  22  7  f 131.719 19.426  21.944    5.9922  25.038    7.2135  15.056    10.763  140.014 22.070  107.706 35.605  32.30824       41.88995 
1 1 1 -7  22  8  o 133.970 19.570  22.760    6.1429  18.951    7.5723  30.089    10.505  119.701 26.864  150.267 30.009  -30.56644      40.27720 
1 1 1 -7  22  9  o 374.549 26.485  180.418   23.795  0.0000    0.0000  180.418   23.795  ?       ?       374.549 26.485  0.000000       26.48491 
1 1 1 -7  22  10 o 277.838 17.457  96.219    11.650  91.755    14.472  104.441   19.640  268.500 22.533  281.743 29.301  -13.24347      36.96303 
1 1 1 -7  22  11 o 190.095 19.505  45.738    8.8249  51.041    11.849  39.133    13.224  197.897 25.385  168.279 33.727  29.61836       42.21232 
1 1 1 -7  23  1  o 349.885 21.606  151.974   18.162  168.907   25.664  134.987   25.705  364.757 29.392  323.540 33.388  41.21719       44.48161 
1 1 1 -7  23  2  o 513.443 27.280  332.557   33.695  0.0000    0.0000  332.557   33.695  ?       ?       513.443 27.280  0.000000       27.28040 
1 1 1 -7  23  3  o 262.123 19.260  85.258    12.103  82.531    16.919  88.115    17.321  254.078 28.049  262.781 27.720  -8.703064      39.43476 
1 1 1 -7  23  4  o 404.541 19.045  202.773   18.548  200.549   25.952  205.095   26.519  397.032 27.240  401.300 27.539  -4.267700      38.73526 
1 1 1 -7  23  5  o 141.855 29.820  26.695    9.8879  26.695    9.8879  0.0000    0.0000  141.855 29.820  ?       ?       0.000000       29.82029 
1 1 1 -7  23  6  o 271.647 16.117  91.223    10.522  75.192    13.904  112.712   16.097  243.025 24.010  298.850 22.476  -55.82520      32.88845 
1 1 1 -7  23  7  o 188.549 15.789  44.110    7.1212  43.835    9.4765  44.466    10.793  185.844 21.518  185.815 24.668  0.2958679E-01  32.73486 
1 1 1 -7  23  8  o 268.674 31.016  95.699    19.749  0.0000    0.0000  95.699    19.749  ?       ?       268.674 31.016  0.000000       31.01575 
1 1 1 -7  23  9  o 35.882  17.582  -9.7201   5.1531  -12.8296  6.2085  -2.8342   9.2389  38.162  18.817  63.919  28.716  -25.75671      34.33196 
1 1 1 -7  23  10 o 169.103 17.842  36.007    7.1745  29.225    9.2212  46.409    11.420  148.401 26.720  188.323 25.796  -39.92235      37.14052 
1 1 1 -7  24  1  o 562.195 36.303  414.880   49.009  0.0000    0.0000  414.880   49.009  ?       ?       562.195 36.303  0.000000       36.30286 
1 1 1 -7  24  2  o 315.200 18.002  122.974   13.642  102.386   21.115  137.723   17.872  280.253 31.768  331.381 22.472  -51.12720      38.91248 
1 1 1 -7  24  3  o 463.345 26.387  273.305   29.395  266.795   41.455  279.888   41.689  444.483 39.027  456.321 38.192  -11.83789      54.60513 
1 1 1 -7  24  4  o 337.333 21.758  143.081   17.625  150.021   24.814  136.017   25.038  338.950 30.655  320.935 32.774  18.01517       44.87642 
1 1 1 -7  24  5  o 228.157 15.950  64.479    8.7303  61.651    11.562  68.232    13.316  220.565 22.006  231.008 24.237  -10.44290      32.73668 
1 1 1 -7  24  6  o 257.696 15.441  82.159    9.5623  79.897    13.410  84.499    13.639  250.800 22.383  258.129 22.098  -7.328354      31.45325 
1 1 1 -7  24  7  o 345.056 32.740  159.780   26.947  0.0000    0.0000  159.780   26.947  ?       ?       345.056 32.740  0.000000       32.73966 
1 1 1 -7  24  8  o 269.236 20.311  91.614    13.105  80.809    17.982  103.850   19.137  245.653 31.011  280.762 28.633  -35.10892      42.20794 
1 1 1 -7  25  1  f 234.573 17.051  68.241    9.5903  70.396    12.592  65.265    14.799  236.050 22.363  224.481 27.907  11.56895       35.76210 
1 1 1 -7  25  2  o 452.469 26.132  261.523   28.425  245.719   40.062  277.545   40.337  423.867 39.608  453.773 37.145  -29.90594      54.30019 
1 1 1 -7  25  3  o 351.225 25.831  158.056   21.750  159.074   26.242  155.823   38.873  347.448 31.631  323.121 51.563  24.32742       60.49179 
1 1 1 -7  25  4  o 192.283 16.275  46.005    7.4843  43.797    9.7330  49.198    11.707  185.236 22.206  194.862 25.496  -9.625977      33.81091 
1 1 1 -7  25  5  o 133.209 21.967  22.924    6.8186  30.524    9.6251  15.267    9.6608  151.773 27.271  106.267 33.619  45.50574       43.28844 
1 1 1 -7  25  6  o 150.267 27.948  30.117    9.7661  0.0000    0.0000  30.117    9.7661  ?       ?       150.267 27.948  0.000000       27.94850 
1 1 1 -7  26  1  o 137.854 22.330  24.459    7.1776  23.524    9.8629  25.512    10.465  131.650 31.462  136.886 32.208  -5.236694      45.02417 
1 1 1 -7  26  2  o 165.146 20.927  34.739    8.1567  22.898    11.146  48.391    11.968  128.267 35.018  192.596 26.437  -64.32936      43.87686 
1 1 1 -7  26  3  o 114.922 25.034  17.481    6.7488  17.481    6.7488  0.0000    0.0000  114.922 25.034  ?       ?       0.000000       25.03439 
1 1 1 -7  26  4  o 145.503 21.541  27.216    7.3384  19.629    9.9285  36.351    10.895  119.112 33.259  165.295 28.319  -46.18320      43.68223 
1 1 1 -7  27  1  o 156.951 21.354  31.540    7.8817  18.088    10.566  48.414    11.834  114.494 34.992  192.567 26.128  -78.07249      43.67062 
1 1 1 -6  -30 10 o 168.948 36.190  41.289    14.317  40.691    14.875  48.797    52.724  166.356 37.889  152.957 68.667  13.39899       78.42658 
1 1 1 -6  -30 11 o 110.007 33.855  17.203    9.8692  14.196    11.341  26.587    20.034  102.209 36.444  130.074 48.132  -27.86459      60.37270 
1 1 1 -6  -30 12 o 123.095 40.825  22.746    14.148  22.746    14.148  0.0000    0.0000  123.095 40.825  ?       ?       0.000000       40.82547 
1 1 1 -6  -30 13 o 108.532 32.758  16.674    9.2994  22.173    11.017  3.0486    17.342  123.498 35.228  91.662  40.361  31.83600       53.57266 
1 1 1 -6  -30 14 o 66.331  29.998  -2.9422   10.277  -4.8994   12.923  0.4250    16.950  71.740  32.902  87.651  39.172  -15.91089      51.15660 
1 1 1 -6  -30 15 o 244.810 51.390  99.250    29.403  0.0000    0.0000  99.250    29.403  ?       ?       244.810 51.390  0.000000       51.38964 
1 1 1 -6  -30 16 o 75.846  32.701  2.0691    10.885  2.5011    13.156  1.1318    19.379  82.101  35.673  92.749  41.635  -10.64797      54.82677 
1 1 1 -6  -30 17 o 75.767  31.982  3.3207    10.028  6.0475    12.485  -1.6357   16.832  86.326  36.013  84.739  38.351  1.586708       52.60903 
1 1 1 -6  -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -29 4  o 241.137 16.871  73.005    9.7597  70.980    12.079  76.813    16.563  234.950 21.535  238.482 29.389  -3.532562      36.43463 
1 1 1 -6  -29 5  o 171.143 33.381  41.169    13.297  41.169    13.297  0.0000    0.0000  171.143 33.381  ?       ?       0.000000       33.38063 
1 1 1 -6  -29 6  o 116.509 29.811  18.839    8.4188  20.495    9.4772  12.641    18.333  120.616 32.016  107.039 44.052  13.57703       54.45792 
1 1 1 -6  -29 7  o 105.122 36.304  15.209    11.194  16.694    13.901  12.470    18.878  110.132 40.204  107.511 44.519  2.620399       59.98587 
1 1 1 -6  -29 8  o 183.430 50.611  55.437    23.142  0.0000    0.0000  55.437    23.142  ?       ?       183.430 50.611  0.000000       50.61116 
1 1 1 -6  -29 9  o 159.027 31.513  35.017    11.671  39.288    13.948  25.044    21.313  165.661 35.912  129.059 49.237  36.60127       60.94268 
1 1 1 -6  -29 10 o 81.389  31.938  6.6210    9.1579  7.7383    10.591  3.3102    18.232  86.884  34.270  94.674  41.546  -7.790321      53.85575 
1 1 1 -6  -29 11 o 79.187  33.278  3.6682    10.780  3.6682    10.780  0.0000    0.0000  79.187  33.278  ?       ?       0.000000       33.27796 
1 1 1 -6  -29 12 o 184.423 27.973  45.551    12.064  44.873    14.381  47.164    22.168  178.569 34.607  169.635 50.433  8.933350       61.16470 
1 1 1 -6  -29 13 o 73.187  31.058  2.2873    9.5402  2.3857    11.049  1.9988    18.912  77.585  33.190  94.405  41.832  -16.81941      53.39901 
1 1 1 -6  -29 14 o 239.129 37.792  81.772    21.094  0.0000    0.0000  81.772    21.094  ?       ?       239.129 37.792  0.000000       37.79249 
1 1 1 -6  -29 15 o 65.262  28.565  -0.2517   8.5700  -4.8560   10.282  10.225    15.510  64.055  29.367  99.734  40.723  -35.67861      50.20707 
1 1 1 -6  -29 16 o 73.742  31.885  1.3257    10.407  11.015    12.625  -19.2111  18.381  96.835  37.644  73.406  35.311  23.42902       51.61342 
1 1 1 -6  -29 17 o 271.486 37.597  105.964   23.982  105.964   23.982  0.0000    0.0000  271.486 37.597  ?       ?       0.000000       37.59726 
1 1 1 -6  -29 18 o 203.015 24.526  54.289    11.777  69.716    14.938  28.952    19.145  227.827 27.730  134.299 47.403  93.52783       54.91832 
1 1 1 -6  -29 19 o 98.255  37.437  12.258    12.311  15.151    15.102  6.5258    21.257  106.762 41.263  101.628 44.720  5.134224       60.84768 
1 1 1 -6  -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -28 1  o 198.392 21.771  50.781    10.256  50.454    15.336  51.045    13.795  188.832 34.927  193.198 30.594  -4.365723      46.43105 
1 1 1 -6  -28 2  o 134.542 27.423  24.521    8.6049  19.713    10.706  33.295    14.462  117.453 35.079  149.666 39.468  -32.21281      52.80421 
1 1 1 -6  -28 3  o 77.817  27.498  7.3554    6.4437  6.4306    7.4736  10.034    12.720  77.117  29.219  95.322  37.570  -18.20489      47.59418 
1 1 1 -6  -28 4  o 92.634  33.558  10.709    9.6595  10.709    9.6595  0.0000    0.0000  92.634  33.558  ?       ?       0.000000       33.55837 
1 1 1 -6  -28 5  o 159.015 28.127  33.921    10.403  33.262    12.559  35.362    18.570  153.652 34.681  150.963 46.437  2.689117       57.95782 
1 1 1 -6  -28 6  o 98.213  31.007  12.967    8.2219  7.7841    9.3515  30.616    17.257  85.054  32.574  142.068 44.931  -57.01458      55.49611 
1 1 1 -6  -28 7  o 235.066 46.063  83.042    25.206  0.0000    0.0000  83.042    25.206  ?       ?       235.066 46.063  0.000000       46.06298 
1 1 1 -6  -28 8  o 241.725 19.071  73.626    11.039  70.185    13.528  80.484    19.098  232.904 24.422  242.854 33.462  -9.950226      41.42625 
1 1 1 -6  -28 9  o 183.801 26.030  44.320    11.228  47.652    14.376  39.109    17.978  186.344 33.172  160.809 44.700  25.53523       55.66413 
1 1 1 -6  -28 10 o 275.784 23.907  97.849    15.760  97.849    15.760  0.0000    0.0000  275.784 23.907  ?       ?       0.000000       23.90680 
1 1 1 -6  -28 11 o 198.473 24.568  51.134    11.521  41.418    15.101  64.664    17.820  170.580 37.676  216.072 35.385  -45.49191      51.68752 
1 1 1 -6  -28 12 o 80.378  31.964  5.7941    9.2843  10.089    10.807  -6.3054   18.138  93.372  35.190  84.949  38.967  8.423141       52.50513 
1 1 1 -6  -28 13 o 167.699 49.498  44.396    21.417  0.0000    0.0000  44.396    21.417  ?       ?       167.699 49.498  0.000000       49.49818 
1 1 1 -6  -28 14 o 164.682 27.333  36.033    10.486  34.155    12.404  40.740    19.632  156.648 33.792  162.055 47.272  -5.406616      58.10798 
1 1 1 -6  -28 15 o 100.775 34.795  13.398    10.282  16.346    13.910  9.8456    15.267  110.737 40.248  99.879  40.544  10.85769       57.12857 
1 1 1 -6  -28 16 o 152.018 36.313  32.962    13.144  32.962    13.144  0.0000    0.0000  152.018 36.313  ?       ?       0.000000       36.31318 
1 1 1 -6  -28 17 o 255.572 28.107  86.585    17.056  103.338   22.087  61.834    26.846  273.890 34.141  191.146 55.139  82.74416       64.85322 
1 1 1 -6  -28 18 o 91.989  32.798  10.702    9.1854  12.695    10.996  6.0984    16.710  99.182  35.821  95.891  40.912  3.291000       54.37828 
1 1 1 -6  -28 19 o 149.415 46.129  35.130    18.305  0.0000    0.0000  35.130    18.305  ?       ?       149.415 46.129  0.000000       46.12891 
1 1 1 -6  -28 20 o 242.578 41.728  87.305    23.556  81.722    45.954  89.295    27.435  187.330 72.089  236.324 49.666  -48.99425      87.54184 
1 1 1 -6  -28 21 o 109.781 34.021  17.116    9.9455  18.183    13.407  15.810    14.831  112.682 39.677  108.413 41.141  4.268776       57.15661 
1 1 1 -6  -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -27 1  o 213.823 21.985  58.628    11.188  63.833    14.212  50.148    18.141  219.808 27.373  184.296 41.744  35.51166       49.91851 
1 1 1 -6  -27 2  o 79.102  29.613  6.8554    7.6260  3.5671    9.5391  12.679    12.695  76.180  31.605  101.746 38.183  -25.56590      49.56615 
1 1 1 -6  -27 3  o 224.340 20.501  63.821    10.981  63.821    10.981  0.0000    0.0000  224.340 20.501  ?       ?       0.000000       20.50064 
1 1 1 -6  -27 4  o 257.717 23.076  84.997    14.206  91.328    17.460  72.599    24.435  263.919 27.821  219.148 47.553  44.77040       55.09301 
1 1 1 -6  -27 5  o 169.663 23.004  37.081    9.1802  32.748    10.563  50.453    18.558  156.459 29.034  186.180 42.257  -29.72101      51.27025 
1 1 1 -6  -27 6  o 92.870  38.941  5.5660    14.710  0.0000    0.0000  5.5660    14.710  ?       ?       92.870  38.941  0.000000       38.94127 
1 1 1 -6  -27 7  o 343.530 17.913  147.000   14.805  156.873   19.129  132.249   23.381  351.702 22.649  316.238 31.024  35.46454       38.41157 
1 1 1 -6  -27 8  o 118.894 32.284  19.296    9.5036  22.228    11.983  14.323    15.604  126.260 36.960  110.040 42.093  16.21954       56.01624 
1 1 1 -6  -27 9  o 348.142 24.022  154.361   20.066  154.361   20.066  0.0000    0.0000  348.142 24.022  ?       ?       0.000000       24.02172 
1 1 1 -6  -27 10 o 286.987 23.326  104.723   16.022  102.938   19.768  108.141   27.356  280.246 29.667  276.771 42.280  3.474426       51.65020 
1 1 1 -6  -27 11 o 291.548 18.640  106.100   13.051  106.828   16.614  104.926   21.093  289.475 23.988  281.556 31.574  7.919128       39.65277 
1 1 1 -6  -27 12 o 243.727 33.304  79.637    19.084  0.0000    0.0000  79.637    19.084  ?       ?       243.727 33.304  0.000000       33.30374 
1 1 1 -6  -27 13 o 100.779 31.600  13.443    8.5536  10.323    10.469  19.706    14.835  94.275  34.811  120.522 41.785  -26.24768      54.38522 
1 1 1 -6  -27 14 o 83.200  34.292  4.6126    11.131  8.8482    13.881  -3.0180   18.631  97.150  38.933  90.569  40.726  6.580254       56.34171 
1 1 1 -6  -27 15 o 140.654 40.157  28.325    14.310  28.325    14.310  0.0000    0.0000  140.654 40.157  ?       ?       0.000000       40.15656 
1 1 1 -6  -27 16 o 139.661 40.217  28.035    14.293  28.210    14.736  25.246    58.778  139.799 41.004  153.603 70.343  -13.80437      81.42165 
1 1 1 -6  -27 17 o 122.366 33.332  20.722    10.112  22.748    12.524  16.928    17.138  126.784 37.958  115.726 44.152  11.05765       58.22512 
1 1 1 -6  -27 18 o 154.524 34.036  33.174    12.353  23.683    15.245  51.321    21.081  128.117 42.375  183.037 47.351  -54.91934      63.54322 
1 1 1 -6  -27 19 o 106.496 39.200  14.598    13.258  19.754    33.709  13.655    14.420  132.197 57.272  105.799 40.466  26.39848       70.12541 
1 1 1 -6  -27 20 o 131.151 34.671  24.376    11.143  31.251    14.005  12.517    18.394  146.238 38.968  108.268 44.294  37.96956       58.99522 
1 1 1 -6  -27 21 o 103.183 35.887  14.332    10.947  22.108    15.415  6.4209    15.548  123.010 42.597  94.180  39.793  28.83009       58.29253 
1 1 1 -6  -27 22 o 99.984  38.746  12.001    13.343  12.001    13.343  0.0000    0.0000  99.984  38.746  ?       ?       0.000000       38.74642 
1 1 1 -6  -27 23 o 75.773  31.929  3.2051    9.9661  8.6079    14.733  -1.3531   13.532  95.357  39.392  78.039  34.930  17.31790       52.64836 
1 1 1 -6  -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -26 1  o 47.908  21.532  -2.0753   5.2008  0.2978    6.9025  -5.1918   7.9102  60.742  26.113  55.213  25.474  5.528576       36.48051 
1 1 1 -6  -26 2  f 261.314 18.848  85.497    11.811  85.497    11.811  0.0000    0.0000  261.314 18.848  ?       ?       0.000000       18.84822 
1 1 1 -6  -26 3  o 277.238 21.147  96.872    14.047  93.815    18.329  101.224   21.868  268.106 28.766  274.943 33.645  -6.836975      44.26594 
1 1 1 -6  -26 4  o 273.004 22.396  94.261    14.632  98.258    18.997  88.431    22.941  274.596 29.098  253.513 38.708  21.08278       48.42525 
1 1 1 -6  -26 5  o 77.286  35.008  -5.0110   14.063  0.0000    0.0000  -5.0110   14.063  ?       ?       77.286  35.008  0.000000       35.00839 
1 1 1 -6  -26 6  o 166.995 28.900  36.652    11.230  34.043    13.741  41.898    19.487  157.160 36.857  169.587 46.304  -12.42723      59.18193 
1 1 1 -6  -26 7  o 190.360 22.025  45.867    9.9356  50.954    11.627  32.098    19.129  199.644 24.645  149.292 47.316  50.35155       53.35020 
1 1 1 -6  -26 8  o 532.586 46.288  398.193   58.926  398.193   58.926  0.0000    0.0000  532.586 46.288  ?       ?       0.000000       46.28813 
1 1 1 -6  -26 9  o 476.321 23.800  285.814   27.282  289.496   35.368  280.405   42.869  472.417 31.185  455.761 39.346  16.65625       50.20540 
1 1 1 -6  -26 10 o 112.093 34.306  16.710    10.152  23.017    12.367  3.6807    17.775  129.693 37.427  98.313  42.077  31.37976       56.31435 
1 1 1 -6  -26 11 o 220.051 39.877  66.511    20.405  0.0000    0.0000  66.511    20.405  ?       ?       220.051 39.877  0.000000       39.87735 
1 1 1 -6  -26 12 o 310.116 21.130  120.360   15.725  130.276   19.159  99.890    27.527  320.489 24.958  267.167 44.224  53.32245       50.78052 
1 1 1 -6  -26 13 o 135.307 34.374  24.887    11.249  29.567    14.195  16.987    18.443  145.743 39.406  119.992 45.796  25.75088       60.41645 
1 1 1 -6  -26 14 o 238.845 20.918  71.607    11.940  78.112    15.026  60.462    19.668  247.283 25.536  208.826 40.474  38.45801       47.85633 
1 1 1 -6  -26 15 o 260.914 35.406  91.227    21.727  91.227    21.727  0.0000    0.0000  260.914 35.406  ?       ?       0.000000       35.40553 
1 1 1 -6  -26 16 o 198.574 26.744  51.029    12.495  40.433    15.153  73.548    22.090  170.913 37.734  229.458 41.398  -58.54568      56.01458 
1 1 1 -6  -26 17 o 183.308 27.633  43.869    11.849  20.444    18.908  59.020    15.206  125.462 46.697  211.397 30.690  -85.93550      55.87905 
1 1 1 -6  -26 18 o 250.510 30.554  82.714    18.097  0.0000    0.0000  82.714    18.097  ?       ?       250.510 30.554  0.000000       30.55425 
1 1 1 -6  -26 19 o 63.203  28.911  -5.1297   9.8916  8.1838    12.557  -26.9004  16.057  93.288  37.149  63.506  31.101  29.78276       48.44878 
1 1 1 -6  -26 20 o 86.984  34.223  7.2947    10.538  4.8965    16.387  8.9858    13.761  95.160  40.556  96.727  38.764  -1.566566      56.10207 
1 1 1 -6  -26 21 o 266.247 28.450  93.403    18.004  93.403    18.004  0.0000    0.0000  266.247 28.450  ?       ?       0.000000       28.44984 
1 1 1 -6  -26 22 o 177.465 29.867  42.508    12.342  62.693    18.870  27.417    16.316  209.411 38.751  135.378 43.781  74.03290       58.46746 
1 1 1 -6  -26 23 o 65.153  29.890  -5.1479   10.676  0.8084    14.376  -12.4707  15.940  83.621  36.787  72.978  34.471  10.64289       50.41354 
1 1 1 -6  -26 24 f 241.908 45.912  90.037    25.833  0.0000    0.0000  90.037    25.833  ?       ?       241.908 45.912  0.000000       45.91154 
1 1 1 -6  -26 25 o 89.278  34.502  9.1148    10.558  18.815    15.723  1.1466    14.250  114.771 42.608  82.968  36.557  31.80328       56.14178 
1 1 1 -6  -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -25 1  o 286.123 28.199  105.834   19.226  105.834   19.226  0.0000    0.0000  286.123 28.199  ?       ?       0.000000       28.19862 
1 1 1 -6  -25 2  f 151.318 18.092  28.685    6.4784  28.413    7.8591  29.263    11.443  149.139 22.529  147.293 33.000  1.846451       39.95683 
1 1 1 -6  -25 3  o 90.671  26.208  10.669    6.0592  1.7150    7.9936  22.761    9.2898  68.535  28.720  130.797 30.051  -62.26158      41.56805 
1 1 1 -6  -25 4  o 83.384  29.886  7.8769    7.6370  0.0000    0.0000  7.8769    7.6370  ?       ?       83.384  29.886  0.000000       29.88631 
1 1 1 -6  -25 5  o 281.477 21.622  99.104    14.581  87.573    18.939  115.886   22.847  259.894 30.781  298.435 32.221  -38.54074      44.56093 
1 1 1 -6  -25 6  o 234.597 32.639  71.997    17.986  76.513    32.578  70.017    21.571  223.569 59.368  226.523 40.951  -2.954773      72.12135 
1 1 1 -6  -25 7  o 117.378 37.417  18.101    11.948  18.101    11.948  0.0000    0.0000  117.378 37.417  ?       ?       0.000000       37.41691 
1 1 1 -6  -25 8  o 268.957 18.090  89.453    11.678  79.784    14.752  105.682   19.113  251.380 24.623  287.956 27.840  -36.57637      37.16639 
1 1 1 -6  -25 9  o 278.281 20.111  96.240    13.420  80.044    18.040  116.307   20.081  248.937 30.665  302.263 27.830  -53.32524      41.41088 
1 1 1 -6  -25 10 o 195.788 35.144  50.906    16.002  0.0000    0.0000  50.906    16.002  ?       ?       195.788 35.144  0.000000       35.14440 
1 1 1 -6  -25 11 o 140.952 29.280  26.050    9.6379  21.134    12.424  33.477    15.273  125.663 37.849  156.132 40.259  -30.46983      55.25656 
1 1 1 -6  -25 12 o 262.122 22.672  86.124    14.206  80.660    20.846  90.861    19.412  246.896 36.035  265.237 30.892  -18.34090      47.46405 
1 1 1 -6  -25 13 o 311.525 21.729  121.117   16.240  120.324   20.035  122.638   27.730  307.652 27.255  303.123 38.780  4.528992       47.39966 
1 1 1 -6  -25 14 o 406.125 37.680  218.362   36.523  218.362   36.523  0.0000    0.0000  406.125 37.680  ?       ?       0.000000       37.67950 
1 1 1 -6  -25 15 o 378.952 19.429  178.045   17.716  162.987   23.615  197.430   26.794  357.799 27.550  393.333 28.407  -35.53445      39.57204 
1 1 1 -6  -25 16 o 182.340 27.405  42.940    11.691  38.924    17.460  46.204    15.741  166.380 43.118  184.945 36.551  -18.56511      56.52611 
1 1 1 -6  -25 17 o 299.951 41.759  123.272   29.421  0.0000    0.0000  123.272   29.421  ?       ?       299.951 41.759  0.000000       41.75903 
1 1 1 -6  -25 18 o 182.732 24.134  42.653    10.387  33.883    14.110  53.029    15.347  156.730 37.743  199.742 32.976  -43.01184      50.11871 
1 1 1 -6  -25 19 o 350.480 28.298  158.300   23.741  144.568   31.454  176.480   36.192  323.889 41.153  356.264 42.943  -32.37415      59.47830 
1 1 1 -6  -25 20 o 121.020 38.871  20.012    12.876  20.012    12.876  0.0000    0.0000  121.020 38.871  ?       ?       0.000000       38.87144 
1 1 1 -6  -25 21 o 144.979 35.701  29.187    12.412  39.532    16.864  16.959    18.334  165.546 42.104  118.108 45.512  47.43843       62.00072 
1 1 1 -6  -25 22 o 203.258 24.671  53.357    11.859  39.636    17.282  65.566    16.303  164.336 43.052  221.427 31.374  -57.09047      53.27130 
1 1 1 -6  -25 23 f 453.857 48.562  309.573   52.384  0.0000    0.0000  309.573   52.384  ?       ?       453.857 48.562  0.000000       48.56163 
1 1 1 -6  -25 24 o 206.328 28.321  56.689    13.735  52.748    18.370  61.686    20.685  189.389 41.340  203.383 43.447  -13.99353      59.97194 
1 1 1 -6  -25 25 o 64.944  30.341  -8.2151   11.771  -7.6988   14.249  -9.3248   20.889  72.865  33.818  86.942  40.551  -14.07710      52.80227 
1 1 1 -6  -25 26 o 225.417 25.680  67.133    13.726  55.297    16.052  99.326    26.474  197.428 34.958  254.883 44.649  -57.45554      56.70618 
1 1 1 -6  -25 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -25 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -25 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -24 1  o 276.775 13.514  93.784    9.0028  93.549    11.794  94.113    13.936  274.999 17.861  274.492 21.194  0.5073242      27.71628 
1 1 1 -6  -24 2  o 215.573 19.711  57.882    10.145  59.108    13.325  56.192    15.648  215.410 26.158  207.187 32.339  8.222610       41.59354 
1 1 1 -6  -24 3  o 330.623 22.739  136.559   18.040  0.0000    0.0000  136.559   18.040  ?       ?       330.623 22.739  0.000000       22.73895 
1 1 1 -6  -24 4  o 183.932 21.255  42.398    9.2651  39.055    11.816  47.735    14.930  173.665 29.218  190.468 33.701  -16.80322      44.60270 
1 1 1 -6  -24 5  o 136.455 21.232  23.537    6.7672  26.075    8.2135  18.173    11.941  142.733 24.731  118.127 37.377  24.60620       44.81826 
1 1 1 -6  -24 6  o 131.325 30.865  22.692    9.6191  22.692    9.6191  0.0000    0.0000  131.325 30.865  ?       ?       0.000000       30.86450 
1 1 1 -6  -24 7  o 263.603 17.252  85.532    10.919  90.183    13.357  76.165    18.956  269.586 20.681  242.408 33.268  27.17839       39.17195 
1 1 1 -6  -24 8  o 603.637 34.442  467.894   49.984  472.645   68.388  462.445   73.238  589.854 48.450  577.006 53.172  12.84821       71.93566 
1 1 1 -6  -24 9  o 231.911 38.740  71.291    20.925  0.0000    0.0000  71.291    20.925  ?       ?       231.911 38.740  0.000000       38.73982 
1 1 1 -6  -24 10 o 115.267 33.712  17.351    9.9732  13.611    12.199  24.889    17.320  107.258 37.841  137.418 45.153  -30.15982      58.91291 
1 1 1 -6  -24 11 o 81.844  32.196  5.4232    9.3262  14.438    11.499  -11.9045  15.942  108.371 36.815  76.770  35.678  31.60161       51.26649 
1 1 1 -6  -24 12 o 82.892  32.388  5.8150    9.3835  4.9076    11.107  8.0772    17.538  85.640  34.648  106.232 43.330  -20.59179      55.47963 
1 1 1 -6  -24 13 o 200.951 37.067  53.562    17.320  53.562    17.320  0.0000    0.0000  200.951 37.067  ?       ?       0.000000       37.06687 
1 1 1 -6  -24 14 o 456.871 22.221  259.233   24.436  252.525   34.010  266.392   35.134  444.376 31.913  456.317 32.096  -11.94153      45.26189 
1 1 1 -6  -24 15 o 302.534 26.558  115.603   19.201  95.378    25.599  141.619   29.033  266.577 41.095  328.401 37.278  -61.82352      55.48396 
1 1 1 -6  -24 16 o 448.546 42.840  270.408   45.828  0.0000    0.0000  270.408   45.828  ?       ?       448.546 42.840  0.000000       42.84015 
1 1 1 -6  -24 17 o 133.401 29.862  23.444    9.3773  28.778    12.814  17.295    13.759  145.906 36.479  116.915 40.255  28.99122       54.32452 
1 1 1 -6  -24 18 o 220.973 27.588  62.593    14.398  42.666    19.397  87.044    21.486  173.625 45.671  256.518 35.657  -82.89272      57.94181 
1 1 1 -6  -24 19 o 230.981 29.058  68.904    15.846  68.904    15.846  0.0000    0.0000  230.981 29.058  ?       ?       0.000000       29.05768 
1 1 1 -6  -24 20 o 213.194 25.278  58.034    12.758  58.767    15.569  56.536    22.257  211.534 31.441  198.005 47.225  13.52872       56.73366 
1 1 1 -6  -24 21 o 117.218 35.364  18.542    10.840  11.227    13.741  30.594    17.638  102.481 39.425  146.287 45.301  -43.80616      60.05420 
1 1 1 -6  -24 22 o 368.273 47.027  194.785   40.859  0.0000    0.0000  194.785   40.859  ?       ?       368.273 47.027  0.000000       47.02731 
1 1 1 -6  -24 23 o 125.105 36.797  21.771    11.853  9.0531    15.549  39.412    18.314  100.587 40.885  163.430 44.995  -62.84380      60.79605 
1 1 1 -6  -24 24 o 212.171 27.218  58.968    13.621  48.829    18.336  71.454    20.348  183.009 42.342  225.478 38.777  -42.46898      57.41491 
1 1 1 -6  -24 25 o 167.505 30.179  37.968    11.755  36.087    13.740  43.106    22.709  159.419 36.489  163.371 51.525  -3.952423      63.13732 
1 1 1 -6  -24 26 f 164.217 42.095  40.643    16.765  40.643    16.765  0.0000    0.0000  164.217 42.095  ?       ?       0.000000       42.09518 
1 1 1 -6  -24 27 o 105.070 33.457  15.438    9.5547  29.669    14.784  5.2317    12.521  139.684 41.099  85.593  35.911  54.09108       54.57732 
1 1 1 -6  -24 28 o 246.427 23.767  79.522    13.964  83.556    16.387  68.825    26.686  249.271 27.697  197.633 54.277  51.63780       60.93498 
1 1 1 -6  -24 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -24 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -23 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -23 2  o 109.447 26.908  15.570    7.0593  0.0000    0.0000  15.570    7.0593  ?       ?       109.447 26.908  0.000000       26.90823 
1 1 1 -6  -23 3  o 337.754 22.398  141.643   18.161  139.949   23.992  143.915   27.790  331.968 30.269  333.968 34.986  -2.000000      46.26273 
1 1 1 -6  -23 4  o 228.473 14.449  63.867    7.9289  69.563    10.223  55.265    12.562  237.644 17.950  209.490 25.353  28.15410       31.06401 
1 1 1 -6  -23 5  o 253.803 29.249  81.628    17.595  81.628    17.595  0.0000    0.0000  253.803 29.249  ?       ?       0.000000       29.24935 
1 1 1 -6  -23 6  o 571.420 24.507  404.925   33.730  401.533   45.250  409.167   50.599  562.612 33.466  564.651 37.327  -2.039795      50.13237 
1 1 1 -6  -23 7  o 437.563 27.039  238.944   28.424  254.368   38.273  219.973   42.446  446.104 35.838  409.264 43.631  36.83939       56.46279 
1 1 1 -6  -23 8  o 345.647 51.813  162.252   41.906  0.0000    0.0000  162.252   41.906  ?       ?       345.647 51.813  0.000000       51.81329 
1 1 1 -6  -23 9  f 469.774 24.012  273.253   27.142  258.135   42.543  283.631   35.248  446.899 39.848  474.766 30.920  -27.86713      50.43776 
1 1 1 -6  -23 10 o 435.685 18.431  232.673   19.343  252.462   26.321  209.440   28.520  451.398 24.242  408.689 29.096  42.70996       37.87121 
1 1 1 -6  -23 11 o 225.779 20.421  63.058    11.011  74.612    14.106  45.036    17.617  244.616 24.202  183.864 40.759  60.75134       47.40304 
1 1 1 -6  -23 12 o 218.726 36.808  62.340    18.747  62.340    18.747  0.0000    0.0000  218.726 36.808  ?       ?       0.000000       36.80812 
1 1 1 -6  -23 13 o 511.095 25.922  325.037   31.881  318.204   40.377  336.350   51.953  500.645 33.600  507.163 42.831  -6.518463      54.43770 
1 1 1 -6  -23 14 f 348.645 26.811  152.135   22.394  156.686   29.480  145.925   34.435  349.328 35.445  331.752 44.084  17.57660       56.56623 
1 1 1 -6  -23 15 o 414.898 30.803  217.796   30.634  0.0000    0.0000  217.796   30.634  ?       ?       414.898 30.803  0.000000       30.80269 
1 1 1 -6  -23 16 o 336.658 19.909  139.871   16.109  156.941   22.499  121.915   23.076  353.751 26.538  309.240 31.341  44.51123       41.06739 
1 1 1 -6  -23 17 o 379.643 26.222  180.835   23.886  194.530   30.311  158.399   38.798  389.948 32.492  340.152 48.628  49.79599       58.48422 
1 1 1 -6  -23 18 o 226.933 27.545  65.545    14.782  65.545    14.782  0.0000    0.0000  226.933 27.545  ?       ?       0.000000       27.54507 
1 1 1 -6  -23 19 o 351.851 22.954  154.631   19.392  172.482   23.550  117.028   34.179  369.618 26.568  287.642 51.090  81.97571       57.58538 
1 1 1 -6  -23 20 o 100.318 35.135  12.114    10.503  15.034    13.412  7.4837    16.890  111.220 39.635  102.921 42.313  8.298370       57.97694 
1 1 1 -6  -23 21 o 271.489 25.008  93.363    16.207  100.861   20.005  79.044    27.645  279.389 30.135  233.663 50.482  45.72536       58.79236 
1 1 1 -6  -23 22 o 251.755 32.904  83.492    19.521  14.033    45.497  99.164    21.611  146.070 64.795  274.360 33.309  -128.2908      72.85535 
1 1 1 -6  -23 23 o 276.050 23.229  96.453    15.338  79.391    21.134  115.439   22.294  241.638 37.437  296.573 31.625  -54.93471      49.00664 
1 1 1 -6  -23 24 f 374.495 28.699  182.077   25.750  189.273   26.995  109.399   85.790  381.038 29.576  206.279 90.332  174.7583       95.05065 
1 1 1 -6  -23 25 o 116.430 38.825  18.578    12.792  18.578    12.792  0.0000    0.0000  116.430 38.825  ?       ?       0.000000       38.82467 
1 1 1 -6  -23 26 o 107.180 39.819  14.620    13.737  13.267    13.885  76.856    94.183  104.546 39.776  175.513 83.167  -70.96725      92.18929 
1 1 1 -6  -23 27 o 207.129 24.419  55.962    11.976  49.797    13.871  74.025    23.742  190.962 31.160  219.654 46.235  -28.69286      55.75511 
1 1 1 -6  -23 28 o 82.306  38.445  -9.2318   18.886  0.0000    0.0000  -9.2318   18.886  ?       ?       82.306  38.445  0.000000       38.44492 
1 1 1 -6  -23 29 o 82.455  33.888  5.8072    10.829  -10.8755  13.679  33.820    17.725  67.358  31.851  144.509 45.514  -77.15101      55.55196 
1 1 1 -6  -23 30 o 297.827 32.108  124.771   22.722  97.541    46.210  133.454   26.095  189.868 72.484  302.069 36.523  -112.2008      81.16602 
1 1 1 -6  -23 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -22 1  o 584.891 30.699  430.882   43.197  0.0000    0.0000  430.882   43.197  ?       ?       584.891 30.699  0.000000       30.69900 
1 1 1 -6  -22 2  o 516.709 28.738  334.002   35.708  329.115   48.634  339.719   52.596  504.532 40.261  510.203 43.103  -5.670349      58.98177 
1 1 1 -6  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -22 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -22 5  f 313.599 17.882  120.422   13.483  128.448   14.796  81.135    32.735  323.615 19.022  241.641 57.036  81.97408       60.12419 
1 1 1 -6  -22 6  o 364.743 18.885  162.964   16.573  167.118   22.994  158.473   23.910  366.968 26.125  356.582 27.998  10.38617       38.29353 
1 1 1 -6  -22 7  o 240.338 18.890  70.975    10.872  70.518    13.823  71.717    17.607  238.177 24.382  238.013 31.407  0.1637421      39.76068 
1 1 1 -6  -22 8  o 149.225 32.162  28.785    11.245  26.539    19.575  29.892    13.738  144.774 48.021  150.988 37.782  -6.213745      61.10241 
1 1 1 -6  -22 9  o 226.637 23.349  63.738    12.593  85.115    17.284  39.551    18.385  260.871 27.876  172.401 44.023  88.46922       52.10637 
1 1 1 -6  -22 10 o 305.638 18.339  114.403   13.470  111.327   16.822  119.899   22.486  300.137 23.401  309.102 30.530  -8.964966      38.46691 
1 1 1 -6  -22 11 o 198.607 32.764  50.459    15.163  50.459    15.163  0.0000    0.0000  198.607 32.764  ?       ?       0.000000       32.76415 
1 1 1 -6  -22 12 o 148.615 24.395  27.862    8.4495  29.471    10.086  24.075    15.474  151.873 28.556  136.707 42.447  15.16614       51.15835 
1 1 1 -6  -22 13 o 293.285 18.258  105.426   12.864  104.779   17.539  106.179   18.925  290.391 25.268  291.692 27.187  -1.301971      37.11607 
1 1 1 -6  -22 14 o 370.483 29.990  172.046   26.595  0.0000    0.0000  172.046   26.595  ?       ?       370.483 29.990  0.000000       29.99027 
1 1 1 -6  -22 15 o 343.837 21.794  145.805   17.998  150.034   21.802  136.755   31.892  347.189 26.204  324.027 41.737  23.16196       49.28062 
1 1 1 -6  -22 16 o 379.654 21.514  177.707   19.638  186.930   27.442  168.027   28.115  385.832 29.689  364.406 32.291  21.42529       43.86525 
1 1 1 -6  -22 17 f 302.061 23.931  113.443   17.309  118.857   24.984  108.445   24.003  304.562 34.590  290.615 34.909  13.94696       49.14402 
1 1 1 -6  -22 18 f 442.698 30.033  247.189   31.909  247.189   31.909  0.0000    0.0000  442.698 30.033  ?       ?       0.000000       30.03342 
1 1 1 -6  -22 19 o 394.073 26.259  194.554   24.840  139.093   33.723  260.334   36.726  322.001 44.574  450.739 34.001  -128.7381      56.06164 
1 1 1 -6  -22 20 o 259.229 29.708  85.884    18.257  83.783    24.740  88.397    27.054  249.039 42.684  253.986 45.805  -4.947388      62.60967 
1 1 1 -6  -22 21 o 252.879 34.099  83.604    20.288  0.0000    0.0000  83.604    20.288  ?       ?       252.879 34.099  0.000000       34.09912 
1 1 1 -6  -22 22 o 107.728 35.950  14.761    10.967  8.8873    14.500  22.611    16.764  100.363 39.935  130.544 44.449  -30.18182      59.75351 
1 1 1 -6  -22 23 o 364.591 28.490  170.335   24.878  159.990   32.531  184.908   38.610  344.010 39.910  365.281 44.713  -21.27158      59.93322 
1 1 1 -6  -22 24 o 218.247 29.262  62.080    15.030  62.080    15.030  0.0000    0.0000  218.247 29.262  ?       ?       0.000000       29.26154 
1 1 1 -6  -22 25 o 82.168  30.539  7.3186    8.0811  11.395    13.552  5.0690    10.067  101.916 39.166  81.634  33.000  20.28186       51.21558 
1 1 1 -6  -22 26 o 255.023 27.230  84.662    16.506  75.551    21.152  98.850    26.396  232.273 39.108  262.549 43.141  -30.27689      58.22825 
1 1 1 -6  -22 27 o 195.965 41.138  55.784    18.842  0.0000    0.0000  55.784    18.842  ?       ?       195.965 41.138  0.000000       41.13800 
1 1 1 -6  -22 28 o 229.435 21.845  67.586    11.954  62.408    14.998  76.607    19.795  215.182 29.658  232.992 36.380  -17.81020      46.93746 
1 1 1 -6  -22 29 o 72.676  31.268  1.6384    9.9122  6.8047    12.521  -7.0344   16.223  88.231  36.369  78.165  36.211  10.06599       51.32158 
1 1 1 -6  -22 30 o 90.719  34.773  9.9185    10.663  9.9185    10.663  0.0000    0.0000  90.719  34.773  ?       ?       0.000000       34.77261 
1 1 1 -6  -22 31 o 114.930 34.552  19.590    10.361  11.667    11.864  45.058    21.270  95.060  36.616  159.102 49.822  -64.04150      61.83062 
1 1 1 -6  -22 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -21 1  o 365.978 23.061  165.251   20.272  160.868   27.061  170.855   30.602  357.689 31.664  367.140 34.946  -9.451172      47.15811 
1 1 1 -6  -21 2  o 430.298 18.148  226.282   18.811  231.875   27.413  221.305   25.860  432.677 26.368  423.038 25.438  9.639038       36.63824 
1 1 1 -6  -21 3  o 228.186 20.911  64.207    11.392  55.292    14.154  80.603    19.195  209.588 28.728  252.577 32.211  -42.98830      43.16042 
1 1 1 -6  -21 4  o 266.656 18.319  87.070    11.722  87.070    11.722  0.0000    0.0000  266.656 18.319  ?       ?       0.000000       18.31944 
1 1 1 -6  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -21 7  o 163.649 27.646  33.828    10.534  0.0000    0.0000  33.828    10.534  ?       ?       163.649 27.646  0.000000       27.64571 
1 1 1 -6  -21 8  f 346.990 18.504  147.038   15.445  145.904   22.455  148.056   21.278  343.326 27.316  346.374 25.626  -3.048370      37.45456 
1 1 1 -6  -21 9  o 182.593 17.791  40.949    7.7431  43.123    10.466  38.321    11.510  186.199 23.826  174.277 28.327  11.92230       37.01524 
1 1 1 -6  -21 10 o 148.633 34.975  28.568    12.340  28.568    12.340  0.0000    0.0000  148.633 34.975  ?       ?       0.000000       34.97536 
1 1 1 -6  -21 11 o 90.612  29.486  9.8355    7.3944  12.499    11.346  7.8692    9.7493  104.895 36.532  89.972  33.523  14.92258       49.58220 
1 1 1 -6  -21 12 o 339.226 17.568  140.439   14.339  146.863   18.916  131.763   21.983  345.651 22.795  325.735 28.232  19.91614       36.28642 
1 1 1 -6  -21 13 f 354.128 28.149  155.668   23.868  0.0000    0.0000  155.668   23.868  ?       ?       354.128 28.149  0.000000       28.14938 
1 1 1 -6  -21 14 o 79.525  31.611  4.3718    9.0767  7.9782    11.967  -0.5122   13.927  95.470  36.775  85.704  36.970  9.765053       52.14625 
1 1 1 -6  -21 15 o 215.736 21.185  57.492    10.892  56.972    13.756  58.364    17.833  213.155 27.361  213.057 35.948  0.9806824E-01  45.17631 
1 1 1 -6  -21 16 o 293.324 23.096  106.313   16.224  113.355   23.946  100.339   22.057  299.166 33.743  281.526 33.084  17.63977       47.25559 
1 1 1 -6  -21 17 o 303.506 70.341  134.487   50.533  134.487   50.533  0.0000    0.0000  303.506 70.341  ?       ?       0.000000       70.34120 
1 1 1 -6  -21 18 o 423.933 20.971  221.088   21.397  198.413   27.976  253.045   33.212  397.984 29.322  448.845 30.837  -50.86151      42.55236 
1 1 1 -6  -21 19 o 293.105 28.841  108.178   20.145  84.151    25.729  146.240   32.383  251.331 44.006  334.733 40.921  -83.40210      60.09193 
1 1 1 -6  -21 20 o 296.771 31.946  112.305   22.528  0.0000    0.0000  112.305   22.528  ?       ?       296.771 31.946  0.000000       31.94597 
1 1 1 -6  -21 21 o 165.376 28.955  35.271    11.139  30.364    13.121  47.936    21.078  150.853 36.441  185.864 46.964  -35.01169      59.44337 
1 1 1 -6  -21 22 o 137.061 36.361  25.210    12.228  24.575    15.211  26.369    20.560  135.260 42.099  141.400 49.182  -6.139206      64.73988 
1 1 1 -6  -21 23 o 365.806 40.858  179.798   35.468  179.798   35.468  0.0000    0.0000  365.806 40.858  ?       ?       0.000000       40.85761 
1 1 1 -6  -21 24 o 176.922 24.411  39.960    10.149  31.682    12.905  53.380    16.431  152.800 35.640  199.644 35.386  -46.84406      50.22329 
1 1 1 -6  -21 25 o 268.010 26.312  91.946    16.806  81.800    21.818  106.749   26.354  245.335 38.069  279.019 40.288  -33.68398      55.42897 
1 1 1 -6  -21 26 f 116.882 43.395  17.180    16.309  0.0000    0.0000  17.180    16.309  ?       ?       116.882 43.395  0.000000       43.39457 
1 1 1 -6  -21 27 o 118.931 31.987  19.367    9.3831  13.205    11.252  33.431    17.001  102.075 36.311  150.495 44.015  -48.42059      57.06009 
1 1 1 -6  -21 28 o 199.395 22.379  51.063    10.587  38.598    12.829  77.675    18.745  167.316 32.933  238.387 33.493  -71.07146      46.97188 
1 1 1 -6  -21 29 o 223.788 28.148  66.920    14.872  56.980    18.198  86.908    25.806  197.409 39.563  237.229 46.721  -39.81961      61.22149 
1 1 1 -6  -21 30 o 82.316  35.029  3.9114    12.193  3.9114    12.193  0.0000    0.0000  82.316  35.029  ?       ?       0.000000       35.02875 
1 1 1 -6  -21 31 o 77.163  32.368  4.0367    10.169  3.9263    10.233  12.882    91.559  77.108  32.414  137.548 68.575  -60.43967      75.85033 
1 1 1 -6  -21 32 o 110.352 36.344  18.266    11.219  15.208    13.449  25.261    20.342  103.435 39.194  123.081 47.801  -19.64632      61.81571 
1 1 1 -6  -21 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -20 1  o 226.559 13.922  62.518    7.5781  45.414    10.114  84.408    11.442  191.432 22.302  262.646 18.157  -71.21475      28.75855 
1 1 1 -6  -20 2  o 352.868 21.120  152.530   17.910  139.599   23.779  169.484   27.228  335.116 29.698  369.087 30.839  -33.97043      42.81342 
1 1 1 -6  -20 3  o 688.585 40.290  596.313   66.685  596.313   66.685  0.0000    0.0000  688.585 40.290  ?       ?       0.000000       40.28967 
1 1 1 -6  -20 4  o 485.245 20.722  287.508   24.220  286.476   33.664  288.615   34.872  481.728 29.081  483.172 30.043  -1.443542      41.81269 
1 1 1 -6  -20 5  o 361.791 22.379  160.320   19.451  142.236   25.900  183.714   29.459  338.061 32.119  384.596 32.017  -46.53494      45.35168 
1 1 1 -6  -20 6  o 306.330 30.485  116.573   22.247  0.0000    0.0000  116.573   22.247  ?       ?       306.330 30.485  0.000000       30.48541 
1 1 1 -6  -20 7  o 106.194 28.766  14.308    7.5561  10.063    12.965  16.492    9.2986  102.815 38.587  114.116 32.301  -11.30072      50.32200 
1 1 1 -6  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -20 9  o 383.213 23.143  179.865   21.311  179.865   21.311  0.0000    0.0000  383.213 23.143  ?       ?       0.000000       23.14272 
1 1 1 -6  -20 10 f 120.566 26.420  18.478    7.4774  17.657    11.531  19.074    9.8226  119.072 36.585  122.222 32.664  -3.150131      49.04483 
1 1 1 -6  -20 11 o 125.891 25.878  20.094    7.6021  25.059    10.077  13.535    11.582  140.064 30.653  108.252 36.943  31.81210       48.00446 
1 1 1 -6  -20 12 o 445.942 37.392  248.968   39.886  0.0000    0.0000  248.968   39.886  ?       ?       445.942 37.392  0.000000       37.39180 
1 1 1 -6  -20 13 o 276.778 24.120  94.375    15.956  82.201    21.022  110.924   24.509  255.242 35.038  297.210 34.816  -41.96764      49.39472 
1 1 1 -6  -20 14 o 261.720 17.418  83.644    10.943  86.176    14.402  80.186    16.831  264.614 22.765  253.940 27.913  10.67390       36.01941 
1 1 1 -6  -20 15 o 181.145 19.561  40.446    8.4192  46.199    10.921  32.017    13.218  192.813 23.978  157.382 35.622  35.43098       42.94012 
1 1 1 -6  -20 16 o 178.329 40.134  41.527    16.860  41.527    16.860  0.0000    0.0000  178.329 40.134  ?       ?       0.000000       40.13369 
1 1 1 -6  -20 17 o 468.473 20.415  268.682   23.034  274.928   30.439  260.313   35.235  471.513 26.851  456.399 32.184  15.11371       41.91438 
1 1 1 -6  -20 18 o 334.342 22.985  137.856   18.440  129.328   22.258  156.520   32.928  321.785 28.961  349.371 39.744  -27.58594      49.17655 
1 1 1 -6  -20 19 o 341.704 30.956  146.798   25.261  0.0000    0.0000  146.798   25.261  ?       ?       341.704 30.956  0.000000       30.95628 
1 1 1 -6  -20 20 o 455.977 28.577  259.851   31.301  229.964   42.876  293.954   45.800  420.009 42.885  477.409 40.108  -57.39993      58.71737 
1 1 1 -6  -20 21 o 286.213 20.277  101.105   13.920  90.051    18.217  116.617   21.579  267.075 28.703  303.786 29.806  -36.71094      41.37990 
1 1 1 -6  -20 22 o 86.270  36.549  1.9602    13.175  1.9602    13.175  0.0000    0.0000  86.270  36.549  ?       ?       0.000000       36.54923 
1 1 1 -6  -20 23 o 109.097 33.779  15.369    9.8070  19.115    13.811  11.559    13.928  121.808 40.334  105.216 39.883  16.59240       56.72256 
1 1 1 -6  -20 24 o 97.842  31.948  12.048    8.6768  11.856    11.270  12.327    13.596  100.875 36.288  105.658 39.544  -4.782524      53.67023 
1 1 1 -6  -20 25 o 251.842 33.870  83.663    20.072  0.0000    0.0000  83.663    20.072  ?       ?       251.842 33.870  0.000000       33.87004 
1 1 1 -6  -20 26 o 329.903 29.495  140.939   23.244  62.632    48.175  164.701   26.538  188.893 73.505  355.352 31.251  -166.4584      79.87262 
1 1 1 -6  -20 27 o 132.535 30.758  23.711    9.6515  27.384    11.182  12.981    19.111  141.561 33.283  112.835 45.520  28.72637       56.39053 
1 1 1 -6  -20 28 o 112.580 32.898  17.368    9.5011  14.655    10.928  25.768    19.229  105.293 35.887  133.469 47.470  -28.17630      59.50827 
1 1 1 -6  -20 29 o 88.814  35.849  7.2111    11.860  7.2111    11.860  0.0000    0.0000  88.814  35.849  ?       ?       0.000000       35.84931 
1 1 1 -6  -20 30 o 55.621  26.223  -8.2111   9.1452  -6.2003   11.148  -12.3481  15.991  65.107  30.111  72.803  34.430  -7.696556      45.73936 
1 1 1 -6  -20 31 o 182.434 23.353  43.726    10.050  40.264    12.093  51.457    18.071  170.294 30.535  183.118 41.799  -12.82321      51.76443 
1 1 1 -6  -20 32 o 149.199 45.258  37.049    17.720  0.0000    0.0000  37.049    17.720  ?       ?       149.199 45.258  0.000000       45.25763 
1 1 1 -6  -20 33 o 161.270 28.928  36.486    10.849  41.188    14.101  29.662    16.985  165.123 36.357  132.263 44.744  32.86028       57.65316 
1 1 1 -6  -19 1  o 404.469 17.721  199.163   17.262  196.604   24.079  201.869   24.760  400.173 25.049  405.414 25.425  -5.240997      35.69201 
1 1 1 -6  -19 2  o 383.725 30.547  182.129   28.066  182.129   28.066  0.0000    0.0000  383.725 30.547  ?       ?       0.000000       30.54749 
1 1 1 -6  -19 3  o 383.793 18.903  179.444   17.461  182.340   22.690  175.238   27.343  385.700 24.494  376.559 30.333  9.140869       38.98772 
1 1 1 -6  -19 4  o 451.907 25.304  250.189   27.497  230.339   37.151  274.233   40.889  430.270 36.097  469.628 36.347  -39.35791      51.22577 
1 1 1 -6  -19 5  o 187.689 26.172  43.845    11.537  0.0000    0.0000  43.845    11.537  ?       ?       187.689 26.172  0.000000       26.17204 
1 1 1 -6  -19 6  o 539.520 25.719  356.276   33.403  361.823   50.528  351.970   44.518  538.914 39.102  533.223 34.772  5.690918       52.32610 
1 1 1 -6  -19 7  o 200.949 21.954  49.726    10.478  42.004    14.303  58.671    15.393  181.961 33.802  216.745 30.239  -34.78392      45.35384 
1 1 1 -6  -19 8  o 515.397 31.536  327.403   39.052  327.403   39.052  0.0000    0.0000  515.397 31.536  ?       ?       0.000000       31.53572 
1 1 1 -6  -19 9  o 278.387 37.465  97.443    24.541  97.443    24.541  0.0000    0.0000  278.387 37.465  ?       ?       0.000000       37.46520 
1 1 1 -6  -19 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -19 11 o 144.579 41.030  26.704    14.984  0.0000    0.0000  26.704    14.984  ?       ?       144.579 41.030  0.000000       41.03039 
1 1 1 -6  -19 12 o 463.537 31.050  265.155   34.547  278.656   65.762  260.009   40.601  461.873 60.423  456.869 37.130  5.004028       70.91935 
1 1 1 -6  -19 13 o 392.123 21.453  187.801   20.232  162.231   29.163  211.526   28.091  361.150 33.842  414.509 28.239  -53.35843      44.07636 
1 1 1 -6  -19 14 o 144.383 22.361  25.997    7.5427  25.456    9.4482  26.947    12.524  141.607 28.622  144.741 35.993  -3.134567      45.98609 
1 1 1 -6  -19 15 o 328.483 24.498  132.611   19.288  132.611   19.288  0.0000    0.0000  328.483 24.498  ?       ?       0.000000       24.49773 
1 1 1 -6  -19 16 o 411.335 21.305  206.878   21.085  211.722   30.666  202.534   29.038  413.249 30.962  404.478 29.950  8.770721       43.07710 
1 1 1 -6  -19 17 o 93.832  28.241  10.946    6.9189  3.8308    8.2132  28.337    12.841  75.618  30.066  147.992 36.235  -72.37472      47.08420 
1 1 1 -6  -19 18 o 609.740 39.257  469.167   57.482  0.0000    0.0000  469.167   57.482  ?       ?       609.740 39.257  0.000000       39.25715 
1 1 1 -6  -19 19 o 543.271 33.653  369.673   43.922  364.613   59.269  375.837   65.416  530.771 46.730  535.364 51.237  -4.592834      69.34609 
1 1 1 -6  -19 20 o 493.088 24.865  300.312   29.505  283.523   42.433  316.027   41.054  472.298 37.522  500.898 34.153  -28.59976      50.73823 
1 1 1 -6  -19 21 o 76.650  32.994  -0.2064   11.046  -0.2064   11.046  0.0000    0.0000  76.650  32.994  ?       ?       0.000000       32.99379 
1 1 1 -6  -19 22 o 125.051 36.478  20.397    11.690  20.397    11.690  0.0000    0.0000  125.051 36.478  ?       ?       0.000000       36.47840 
1 1 1 -6  -19 23 o 111.701 32.114  16.205    9.1210  30.291    13.720  5.0502    12.210  150.566 37.803  89.091  36.223  61.47541       52.35681 
1 1 1 -6  -19 24 o 173.511 24.192  38.141    9.8587  36.772    12.578  40.323    15.874  167.415 32.291  172.787 38.984  -5.372314      50.62092 
1 1 1 -6  -19 25 f 186.593 45.893  49.152    20.529  0.0000    0.0000  49.152    20.529  ?       ?       186.593 45.893  0.000000       45.89347 
1 1 1 -6  -19 26 o 104.102 34.996  13.757    10.390  13.751    12.643  13.769    18.236  106.742 38.430  114.672 45.048  -7.929420      59.21296 
1 1 1 -6  -19 27 o 94.412  33.190  10.827    9.3784  7.0358    11.918  16.992    15.199  90.433  36.131  115.989 42.084  -25.55640      55.46633 
1 1 1 -6  -19 28 o 74.400  31.444  2.0819    9.7123  2.0819    9.7123  0.0000    0.0000  74.400  31.444  ?       ?       0.000000       31.44406 
1 1 1 -6  -19 29 o 57.784  26.757  -5.9887   8.8420  -10.2001  11.036  1.5626    14.777  60.863  28.729  86.549  37.703  -25.68534      47.40117 
1 1 1 -6  -19 30 o 257.463 23.924  85.922    14.701  83.737    20.702  88.145    20.878  243.926 36.255  251.116 35.421  -7.190063      50.68589 
1 1 1 -6  -19 31 o 228.097 36.655  74.804    19.501  0.0000    0.0000  74.804    19.501  ?       ?       228.097 36.655  0.000000       36.65467 
1 1 1 -6  -19 32 o 91.351  30.694  11.323    7.9933  13.184    9.3123  6.1149    15.580  97.521  33.129  91.629  39.308  5.892227       51.40739 
1 1 1 -6  -19 33 o 135.367 31.156  26.413    9.9709  27.778    12.825  24.327    15.854  133.808 37.955  122.405 43.143  11.40328       57.46206 
1 1 1 -6  -19 34 f 58.516  28.014  -11.4112  11.264  -11.4112  11.264  0.0000    0.0000  58.516  28.014  ?       ?       0.000000       28.01435 
1 1 1 -6  -18 1  o 160.724 21.751  31.997    8.2235  31.997    8.2235  0.0000    0.0000  160.724 21.751  ?       ?       0.000000       21.75085 
1 1 1 -6  -18 2  o 460.087 20.144  257.751   22.321  248.149   29.716  270.184   33.812  449.737 27.500  468.635 30.044  -18.89828      40.72903 
1 1 1 -6  -18 3  o 509.820 26.533  318.180   32.545  336.219   49.849  304.778   42.966  519.585 40.048  495.993 36.129  23.59158       53.93668 
1 1 1 -6  -18 4  o 286.676 33.205  102.216   22.557  0.0000    0.0000  102.216   22.557  ?       ?       286.676 33.205  0.000000       33.20543 
1 1 1 -6  -18 5  o 141.802 16.417  24.697    5.5166  18.261    6.9051  36.053    9.1726  120.280 24.609  170.647 22.837  -50.36727      33.57315 
1 1 1 -6  -18 6  o 900.479 40.588  1005.73   88.010  970.602   138.367 1029.59   114.055 865.194 66.759  903.044 52.542  -37.84991      84.95538 
1 1 1 -6  -18 7  o 437.900 38.262  238.386   40.045  238.386   40.045  0.0000    0.0000  437.900 38.262  ?       ?       0.000000       38.26225 
1 1 1 -6  -18 8  o 546.256 23.564  363.960   31.003  360.879   41.434  367.880   46.731  541.639 31.826  545.590 35.674  -3.950928      47.80721 
1 1 1 -6  -18 9  o 403.473 20.506  198.299   19.909  193.323   24.971  206.982   32.985  397.232 26.184  409.161 33.690  -11.92917      42.66903 
1 1 1 -6  -18 10 o 215.732 24.219  57.392    12.396  45.742    17.288  69.721    17.785  189.074 39.162  236.388 31.984  -47.31392      50.56268 
1 1 1 -6  -18 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -18 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -18 13 o 641.336 27.103  503.589   41.870  504.312   59.454  502.878   58.976  637.116 38.837  636.330 38.571  0.7861938      54.73603 
1 1 1 -6  -18 14 o 82.950  33.160  4.3278    10.044  4.3278    10.044  0.0000    0.0000  82.950  33.160  ?       ?       0.000000       33.16011 
1 1 1 -6  -18 15 o 383.621 19.980  179.441   18.440  174.750   22.108  190.167   33.431  377.635 24.379  390.741 35.838  -13.10519      43.34402 
1 1 1 -6  -18 16 o 267.580 19.891  87.571    12.757  72.612    17.855  103.174   18.235  241.013 31.434  289.219 26.406  -48.20561      41.05322 
1 1 1 -6  -18 17 o 511.717 43.206  330.590   52.878  0.0000    0.0000  330.590   52.878  ?       ?       511.717 43.206  0.000000       43.20560 
1 1 1 -6  -18 18 f 413.168 19.536  208.326   19.432  188.731   26.007  233.090   29.237  391.035 27.728  434.667 28.010  -43.63254      39.41372 
1 1 1 -6  -18 19 o 59.423  26.844  -4.2227   8.2022  1.4285    10.549  -12.8607  13.043  78.405  32.933  67.491  31.661  10.91387       45.68392 
1 1 1 -6  -18 20 o 84.519  33.720  4.8421    10.365  2.1836    12.890  9.7068    17.437  86.949  36.455  110.998 43.912  -24.04910      57.07259 
1 1 1 -6  -18 21 o 142.065 39.076  26.409    13.819  26.409    13.819  0.0000    0.0000  142.065 39.076  ?       ?       0.000000       39.07572 
1 1 1 -6  -18 22 o 135.648 28.040  23.646    8.8791  34.099    11.356  7.2062    14.242  163.033 29.956  98.830  39.494  64.20297       49.56906 
1 1 1 -6  -18 23 o 238.363 25.921  71.271    14.677  81.198    19.042  56.744    23.036  252.249 31.987  203.722 47.685  48.52669       57.41971 
1 1 1 -6  -18 24 o 185.143 37.942  45.580    16.389  0.0000    0.0000  45.580    16.389  ?       ?       185.143 37.942  0.000000       37.94154 
1 1 1 -6  -18 25 o 257.917 19.680  82.478    12.162  86.618    15.572  76.006    19.472  262.319 24.887  241.145 34.423  21.17389       42.47699 
1 1 1 -6  -18 26 o 74.370  29.458  4.3276    7.8563  0.8884    9.3494  12.591    14.492  71.820  30.621  107.383 40.687  -35.56252      50.92234 
1 1 1 -6  -18 27 o 74.418  32.413  -0.4241   10.917  -0.4241   10.917  0.0000    0.0000  74.418  32.413  ?       ?       0.000000       32.41316 
1 1 1 -6  -18 28 o 187.010 28.390  45.805    12.415  33.660    15.342  68.847    21.132  153.984 40.672  221.701 40.991  -67.71776      57.74482 
1 1 1 -6  -18 29 o 200.784 22.181  51.438    10.573  51.692    12.121  50.628    21.622  199.465 25.773  182.248 48.351  17.21692       54.79100 
1 1 1 -6  -18 30 o 168.810 80.996  64.704    95.315  0.0000    0.0000  64.704    95.315  ?       ?       168.810 80.996  0.000000       80.99570 
1 1 1 -6  -18 31 o 274.760 26.843  100.028   17.579  98.846    22.440  101.905   28.282  264.095 36.142  255.113 47.673  8.981293       59.82393 
1 1 1 -6  -18 32 o 49.277  23.503  -8.7010   7.7710  -7.9923   8.7217  -11.4308  17.117  53.975  25.496  75.699  35.746  -21.72486      43.90675 
1 1 1 -6  -18 33 o 76.347  32.535  3.3627    10.545  3.3627    10.545  0.0000    0.0000  76.347  32.535  ?       ?       0.000000       32.53464 
1 1 1 -6  -18 34 o 171.900 28.947  41.445    11.587  53.853    16.216  28.501    16.562  188.666 36.923  129.866 44.181  58.79974       57.57867 
1 1 1 -6  -17 1  o 914.020 36.633  1030.64   80.673  1033.79   113.277 1027.41   114.919 905.608 52.030  902.083 53.001  3.524902       74.27106 
1 1 1 -6  -17 2  o 552.833 29.202  374.593   38.837  383.363   43.031  336.064   90.191  558.427 32.052  501.845 76.887  56.58258       83.30022 
1 1 1 -6  -17 3  o 618.320 38.737  473.234   57.535  0.0000    0.0000  473.234   57.535  ?       ?       618.320 38.737  0.000000       38.73709 
1 1 1 -6  -17 4  o 759.158 29.460  705.282   53.891  692.537   75.699  718.379   76.738  746.971 42.147  760.924 41.935  -13.95282      59.45521 
1 1 1 -6  -17 5  o 293.892 14.781  104.843   10.454  104.012   13.919  105.918   15.833  292.072 19.858  294.344 22.451  -2.271881      29.97265 
1 1 1 -6  -17 6  o 216.480 21.095  57.448    10.885  57.448    10.885  0.0000    0.0000  216.480 21.095  ?       ?       0.000000       21.09495 
1 1 1 -6  -17 7  o 345.144 33.929  147.418   27.907  147.418   27.907  0.0000    0.0000  345.144 33.929  ?       ?       0.000000       33.92942 
1 1 1 -6  -17 8  o 475.569 23.674  275.797   27.095  282.513   42.915  271.345   34.940  477.751 37.508  470.022 30.963  7.729218       48.63695 
1 1 1 -6  -17 9  o 681.422 25.207  566.260   41.397  497.057   61.030  625.237   56.340  633.394 40.117  713.607 32.790  -80.21320      51.81254 
1 1 1 -6  -17 10 o 374.508 37.596  174.337   33.534  0.0000    0.0000  174.337   33.534  ?       ?       374.508 37.596  0.000000       37.59643 
1 1 1 -6  -17 11 o 422.965 26.701  219.041   27.127  202.075   36.634  239.635   40.362  403.221 38.084  439.266 38.447  -36.04584      54.11598 
1 1 1 -6  -17 12 o 304.298 17.767  112.682   12.996  108.972   15.458  121.625   24.001  298.652 21.585  313.428 32.174  -14.77597      38.74425 
1 1 1 -6  -17 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -17 14 o 638.458 35.208  503.301   54.059  409.491   74.245  609.148   78.865  566.546 54.972  696.575 47.174  -130.0289      72.43832 
1 1 1 -6  -17 15 o 624.214 26.280  476.617   39.515  373.123   53.376  602.134   58.781  547.016 40.709  698.304 34.978  -151.2881      53.67187 
1 1 1 -6  -17 16 o 624.130 44.358  488.772   66.403  0.0000    0.0000  488.772   66.403  ?       ?       624.130 44.358  0.000000       44.35767 
1 1 1 -6  -17 17 o 548.579 25.006  368.290   33.031  363.612   47.852  372.548   45.651  540.782 36.873  548.336 34.662  -7.553833      50.60691 
1 1 1 -6  -17 18 o 145.135 28.676  26.719    9.6915  30.663    12.025  19.407    16.372  154.832 33.168  128.667 43.923  26.16525       55.03952 
1 1 1 -6  -17 19 o 263.963 17.891  85.087    11.334  75.104    14.313  101.872   18.560  246.660 24.353  286.951 27.112  -40.29086      36.44361 
1 1 1 -6  -17 20 o 316.390 63.077  136.295   46.490  136.295   46.490  0.0000    0.0000  316.390 63.077  ?       ?       0.000000       63.07748 
1 1 1 -6  -17 21 o 76.589  30.827  3.5479    8.7426  15.646    12.305  -8.7856   12.424  114.068 38.080  69.689  32.071  44.37838       49.78573 
1 1 1 -6  -17 22 o 53.572  25.468  -10.9618  8.9749  -25.1235  11.909  7.6550    13.654  52.887  26.075  98.610  38.906  -45.72241      46.83555 
1 1 1 -6  -17 23 o 348.947 30.932  153.354   25.788  0.0000    0.0000  153.354   25.788  ?       ?       348.947 30.932  0.000000       30.93174 
1 1 1 -6  -17 24 o 96.179  33.667  10.662    9.6432  14.060    11.701  3.4687    17.025  108.202 37.128  98.898  41.706  9.303352       55.83774 
1 1 1 -6  -17 25 o 355.728 26.233  158.782   22.371  158.217   28.849  159.633   35.429  350.303 34.562  345.772 43.395  4.531647       55.47622 
1 1 1 -6  -17 26 f 110.671 32.989  16.037    9.4753  16.037    9.4753  0.0000    0.0000  110.671 32.989  ?       ?       0.000000       32.98903 
1 1 1 -6  -17 27 o 77.096  30.136  5.1359    8.1271  7.1038    9.3220  -1.0984   16.592  85.109  32.540  89.658  39.479  -4.548798      51.16080 
1 1 1 -6  -17 28 o 147.126 28.910  28.605    9.9024  53.264    13.080  -4.4994   15.156  202.775 27.422  81.134  36.586  121.6409       45.72173 
1 1 1 -6  -17 29 o 95.984  39.234  7.5536    14.416  0.0000    0.0000  7.5536    14.416  ?       ?       95.984  39.234  0.000000       39.23431 
1 1 1 -6  -17 30 o 73.734  29.018  4.8560    7.5784  0.0647    8.8987  17.505    14.459  67.555  29.345  114.205 41.099  -46.65051      50.50034 
1 1 1 -6  -17 31 o 91.509  40.143  2.5708    17.009  137.549   68.641  -6.2594   17.556  212.783 86.116  82.732  38.092  130.0514       94.16482 
1 1 1 -6  -17 32 o 87.032  35.826  6.7292    12.129  6.7292    12.129  0.0000    0.0000  87.032  35.826  ?       ?       0.000000       35.82632 
1 1 1 -6  -17 33 o 109.812 39.021  17.707    12.991  17.880    13.140  10.230    86.458  110.231 39.237  134.785 67.108  -24.55376      77.73648 
1 1 1 -6  -17 34 o 66.268  28.790  1.0227    8.5675  1.1657    10.098  0.6553    16.186  70.962  31.035  84.054  37.864  -13.09195      48.95771 
1 1 1 -6  -16 1  o 548.620 25.333  367.240   33.463  359.412   51.541  372.944   43.998  538.494 39.930  550.773 33.243  -12.27826      51.95663 
1 1 1 -6  -16 2  o 85.179  28.213  8.4163    6.7572  0.0000    0.0000  8.4163    6.7572  ?       ?       85.179  28.213  0.000000       28.21271 
1 1 1 -6  -16 3  o 93.649  19.991  11.044    4.3822  10.501    5.1081  12.556    8.5282  91.218  23.158  101.561 31.509  -10.34263      39.10329 
1 1 1 -6  -16 4  o 1296.18 45.733  2082.64   142.888 2085.61   218.278 2080.42   189.014 1273.59 71.275  1282.28 61.234  -8.689209      93.96622 
1 1 1 -6  -16 5  o 387.470 23.353  183.071   21.744  165.757   29.669  203.161   31.959  366.522 33.914  406.328 32.859  -39.80518      47.22166 
1 1 1 -6  -16 6  o 327.355 22.698  130.769   17.828  130.769   17.828  0.0000    0.0000  327.355 22.698  ?       ?       0.000000       22.69818 
1 1 1 -6  -16 7  o 1438.36 48.568  2570.76   168.412 2599.33   237.341 2541.79   239.009 1425.67 69.163  1408.20 70.527  17.46545       98.78005 
1 1 1 -6  -16 8  o 1425.25 54.646  2543.86   187.684 2612.80   264.895 2474.37   265.958 1418.77 77.632  1377.19 80.340  41.58643       111.7192 
1 1 1 -6  -16 9  o 477.558 30.654  279.570   35.156  0.0000    0.0000  279.570   35.156  ?       ?       477.558 30.654  0.000000       30.65396 
1 1 1 -6  -16 10 o 256.714 14.914  80.039    9.2033  80.609    12.221  79.293    13.988  257.028 19.848  254.437 23.021  2.591675       30.39569 
1 1 1 -6  -16 11 o 775.532 40.100  742.936   74.825  707.534   104.574 780.076   107.108 747.324 58.425  785.864 56.838  -38.54041      81.51070 
1 1 1 -6  -16 12 o 245.385 28.898  74.476    16.792  74.476    16.792  0.0000    0.0000  245.385 28.898  ?       ?       0.000000       28.89819 
1 1 1 -6  -16 13 o 236.287 15.493  67.910    8.7891  65.620    11.497  71.130    13.634  231.538 20.788  240.650 23.777  -9.112167      31.58320 
1 1 1 -6  -16 14 o 599.249 34.168  442.286   49.227  421.617   57.042  502.595   97.437  582.560 40.816  622.903 65.785  -40.34271      77.41837 
1 1 1 -6  -16 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -16 16 o 315.276 25.977  122.098   19.597  63.803    53.380  131.179   21.068  226.021 79.204  326.654 26.955  -100.6330      83.66541 
1 1 1 -6  -16 17 o 462.569 20.602  260.681   22.949  247.684   30.459  277.745   34.903  449.048 28.239  474.920 30.604  -25.87186      41.64194 
1 1 1 -6  -16 18 o 136.075 24.099  23.243    7.6271  32.396    8.6389  -9.1072   16.242  161.505 22.789  82.432  37.451  79.07327       43.83981 
1 1 1 -6  -16 19 o 480.452 39.537  289.122   45.455  289.122   45.455  0.0000    0.0000  480.452 39.537  ?       ?       0.000000       39.53730 
1 1 1 -6  -16 20 o 845.483 31.783  883.358   64.761  819.920   75.066  1067.99   128.063 810.149 38.490  904.954 58.937  -94.80585      70.39159 
1 1 1 -6  -16 21 o 212.269 19.795  55.386    10.027  50.807    11.572  69.180    20.087  202.311 24.170  232.883 36.959  -30.57150      44.16106 
1 1 1 -6  -16 22 o 246.287 41.893  78.743    24.018  0.0000    0.0000  78.743    24.018  ?       ?       246.287 41.893  0.000000       41.89254 
1 1 1 -6  -16 23 o 442.981 25.466  242.847   27.120  240.539   42.722  244.405   35.099  432.299 41.441  440.641 33.239  -8.341736      53.12424 
1 1 1 -6  -16 24 o 132.735 26.397  22.568    8.1613  19.967    9.8875  28.128    14.457  123.803 32.627  145.684 39.926  -21.88129      51.56163 
1 1 1 -6  -16 25 o 124.371 32.532  20.280    9.8780  20.280    9.8780  0.0000    0.0000  124.371 32.532  ?       ?       0.000000       32.53220 
1 1 1 -6  -16 26 o 209.533 31.804  56.908    15.584  60.550    15.860  -44.8850  83.845  216.498 31.247  158.212 75.925  58.28592       82.10394 
1 1 1 -6  -16 27 o 255.807 22.593  82.114    13.810  81.025    20.136  83.081    18.975  248.026 34.565  252.773 31.795  -4.747238      46.96504 
1 1 1 -6  -16 28 o 63.320  27.133  0.3143    7.4070  -7.5028   8.8928  18.023    13.385  56.605  26.421  117.260 39.720  -60.65533      47.70433 
1 1 1 -6  -16 29 o 179.117 36.943  44.274    15.445  2.8826    61.945  47.018    15.948  148.098 69.323  184.649 37.065  -36.55080      78.60943 
1 1 1 -6  -16 30 o 300.679 29.565  119.135   21.184  108.052   64.010  120.499   22.449  210.395 83.843  300.858 31.367  -90.46384      89.51840 
1 1 1 -6  -16 31 o 65.915  28.770  -0.1723   8.6391  -0.4074   11.476  0.1350    13.124  74.522  32.823  79.831  35.133  -5.308899      48.07959 
1 1 1 -6  -16 32 o 92.946  33.965  11.003    9.9253  11.003    9.9253  0.0000    0.0000  92.946  33.965  ?       ?       0.000000       33.96532 
1 1 1 -6  -16 33 o 51.991  24.737  -8.8614   8.5024  -4.8725   10.975  -14.8490  13.446  65.585  30.168  62.904  30.244  2.681900       42.71773 
1 1 1 -6  -16 34 o 182.930 25.374  45.267    10.905  40.241    15.371  50.359    15.472  159.935 39.934  183.572 36.198  -23.63676      53.89815 
1 1 1 -6  -16 35 o 134.245 45.952  31.505    17.922  51.065    77.671  30.405    18.419  135.551 66.784  131.539 46.490  4.012283       81.37180 
1 1 1 -6  -15 1  o 163.423 29.959  33.571    11.385  0.0000    0.0000  33.571    11.385  ?       ?       163.423 29.959  0.000000       29.95913 
1 1 1 -6  -15 2  o 772.924 45.786  740.540   85.054  732.480   104.793 756.099   145.602 763.093 57.301  760.889 80.480  2.204102       98.79491 
1 1 1 -6  -15 3  o 689.105 27.133  578.716   45.052  596.517   63.425  560.588   64.006  696.539 37.859  674.639 39.470  21.90002       54.69180 
1 1 1 -6  -15 4  o 1045.72 62.465  1380.08   156.982 1408.06   189.507 1318.89   280.234 1045.91 75.559  965.068 123.073 80.84570       144.4169 
1 1 1 -6  -15 5  o 715.253 34.531  626.879   59.452  626.879   59.452  0.0000    0.0000  715.253 34.531  ?       ?       0.000000       34.53118 
1 1 1 -6  -15 6  o 543.566 23.638  359.471   30.946  378.419   43.876  340.715   43.654  555.745 32.848  526.822 34.512  28.92310       47.64563 
1 1 1 -6  -15 7  o 138.136 22.733  23.762    7.3177  21.930    9.5051  26.428    11.466  131.532 30.523  144.253 33.559  -12.72069      45.36325 
1 1 1 -6  -15 8  o 192.927 31.357  46.539    14.104  0.0000    0.0000  46.539    14.104  ?       ?       192.927 31.357  0.000000       31.35722 
1 1 1 -6  -15 9  o 332.974 17.213  134.628   13.790  123.429   16.628  159.297   24.680  318.203 21.777  360.547 28.587  -42.34436      35.93635 
1 1 1 -6  -15 10 o 636.192 24.708  492.640   37.878  461.430   54.018  522.830   53.128  612.612 36.692  653.105 33.810  -40.49231      49.89373 
1 1 1 -6  -15 11 o 634.829 33.327  493.984   50.899  493.984   50.899  0.0000    0.0000  634.829 33.327  ?       ?       0.000000       33.32730 
1 1 1 -6  -15 12 o 758.692 33.754  705.639   61.671  667.166   75.497  782.798   106.916 734.273 42.774  788.550 56.536  -54.27710      70.89359 
1 1 1 -6  -15 13 o 564.405 27.704  389.136   37.634  322.143   52.707  458.818   53.754  508.938 43.307  610.356 36.648  -101.4181      56.73294 
1 1 1 -6  -15 14 o 716.697 35.158  631.627   60.647  444.109   94.951  760.841   78.819  585.429 68.473  783.853 41.801  -198.4241      80.22385 
1 1 1 -6  -15 15 o 260.909 36.030  85.163    22.090  0.0000    0.0000  85.163    22.090  ?       ?       260.909 36.030  0.000000       36.03018 
1 1 1 -6  -15 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -15 17 o 308.266 20.609  115.996   15.249  124.518   22.789  109.086   20.521  317.518 30.088  297.272 28.959  20.24652       41.76055 
1 1 1 -6  -15 18 o 532.092 46.242  356.602   58.813  356.602   58.813  0.0000    0.0000  532.092 46.242  ?       ?       0.000000       46.24218 
1 1 1 -6  -15 19 o 190.431 25.572  45.065    11.460  97.562    54.502  42.637    11.722  265.729 79.096  184.820 27.073  80.90926       83.60141 
1 1 1 -6  -15 20 o 791.468 32.426  773.470   61.828  658.642   93.214  863.678   82.618  715.880 54.339  830.698 41.326  -114.8176      68.26839 
1 1 1 -6  -15 21 o 392.740 29.949  190.996   28.182  0.0000    0.0000  190.996   28.182  ?       ?       392.740 29.949  0.000000       29.94852 
1 1 1 -6  -15 22 o 603.282 28.001  449.193   40.672  390.975   50.642  554.977   68.264  557.681 37.837  661.132 43.002  -103.4512      57.27861 
1 1 1 -6  -15 23 o 80.378  29.958  6.2427    7.7873  12.630    9.4212  -7.5339   13.836  102.036 33.289  75.925  34.523  26.11170       47.95804 
1 1 1 -6  -15 24 o 491.535 34.269  305.313   40.411  309.153   55.181  300.871   59.347  484.673 47.779  473.900 52.766  10.77228       71.18309 
1 1 1 -6  -15 25 o 239.426 32.754  73.456    18.437  73.456    18.437  0.0000    0.0000  239.426 32.754  ?       ?       0.000000       32.75406 
1 1 1 -6  -15 26 o 133.645 26.888  23.058    8.3746  22.237    9.6013  25.667    17.123  130.200 30.994  139.135 44.838  -8.934891      54.50752 
1 1 1 -6  -15 27 f 105.004 33.337  14.144    9.4924  14.812    11.560  12.761    16.633  108.805 36.912  111.655 43.263  -2.849525      56.86953 
1 1 1 -6  -15 28 o 82.487  37.393  -5.9002   16.080  0.0000    0.0000  -5.9002   16.080  ?       ?       82.487  37.393  0.000000       37.39264 
1 1 1 -6  -15 29 o 269.869 26.087  93.346    16.784  100.927   22.552  83.931    25.131  274.785 34.771  243.115 44.455  31.67059       56.43834 
1 1 1 -6  -15 30 o 75.026  29.999  4.5176    8.2220  8.5014    9.7487  -5.2978   15.302  88.343  33.394  79.750  36.280  8.593346       49.30880 
1 1 1 -6  -15 31 o 158.800 37.365  36.086    14.084  36.086    14.084  0.0000    0.0000  158.800 37.365  ?       ?       0.000000       37.36498 
1 1 1 -6  -15 32 o 177.411 27.761  42.355    11.501  41.592    14.620  43.594    18.627  169.476 36.790  166.495 45.194  2.980362       58.27481 
1 1 1 -6  -15 33 o 108.316 29.860  16.496    8.0592  18.586    9.9786  12.577    13.668  113.366 33.869  100.029 39.087  13.33755       51.71896 
1 1 1 -6  -15 34 o 79.274  35.648  -0.3968   14.276  0.0000    0.0000  -0.3968   14.276  ?       ?       79.274  35.648  0.000000       35.64809 
1 1 1 -6  -15 35 o 82.712  29.237  9.0659    7.2849  9.4306    8.5744  8.1195    13.813  85.186  31.495  89.880  37.714  -4.694473      49.13525 
1 1 1 -6  -14 1  o 666.947 29.219  542.766   46.933  517.213   73.324  560.501   61.085  645.402 47.389  675.424 37.610  -30.02216      60.49925 
1 1 1 -6  -14 2  o 547.495 22.327  364.337   29.449  366.119   41.580  362.544   41.716  546.956 31.623  544.207 31.891  2.748718       44.91142 
1 1 1 -6  -14 3  o 432.512 25.128  228.091   26.126  232.108   35.980  223.611   37.997  434.399 34.594  425.664 37.353  8.734680       50.91130 
1 1 1 -6  -14 4  o 597.466 30.001  436.185   43.136  436.185   43.136  0.0000    0.0000  597.466 30.001  ?       ?       0.000000       30.00115 
1 1 1 -6  -14 5  o 443.731 26.303  240.310   28.051  232.758   38.393  248.958   41.084  434.358 36.963  448.982 38.267  -14.62421      53.20308 
1 1 1 -6  -14 6  o 293.405 17.135  104.608   12.085  98.720    19.747  108.134   15.280  283.155 29.310  297.784 21.397  -14.62909      36.28891 
1 1 1 -6  -14 7  o 939.143 46.947  1093.41   106.107 0.0000    0.0000  1093.41   106.107 ?       ?       939.143 46.947  0.000000       46.94741 
1 1 1 -6  -14 8  o 673.195 24.237  551.342   39.328  524.868   59.477  571.909   52.424  653.146 37.881  683.741 31.846  -30.59515      49.48872 
1 1 1 -6  -14 9  o 421.342 21.469  215.947   21.766  194.130   34.758  230.021   27.918  396.441 36.734  433.992 26.776  -37.55081      45.45704 
1 1 1 -6  -14 10 o 380.945 21.026  176.560   19.263  182.967   22.401  158.376   37.737  387.352 24.073  355.642 44.954  31.70975       50.99394 
1 1 1 -6  -14 11 o 334.674 21.137  136.403   16.991  136.403   16.991  0.0000    0.0000  334.674 21.137  ?       ?       0.000000       21.13656 
1 1 1 -6  -14 12 o 1045.29 42.099  1346.88   106.022 1132.18   149.285 1565.38   150.599 944.023 65.916  1118.26 55.960  -174.2395      86.46637 
1 1 1 -6  -14 13 o 792.852 46.761  780.261   89.109  622.066   123.335 953.020   128.887 692.723 74.939  867.794 61.927  -175.0707      97.21512 
1 1 1 -6  -14 14 o 145.281 33.609  26.839    11.554  0.0000    0.0000  26.839    11.554  ?       ?       145.281 33.609  0.000000       33.60907 
1 1 1 -6  -14 15 o 289.875 18.437  102.279   12.836  103.628   15.238  98.984    23.818  291.308 21.825  281.908 35.802  9.400146       41.93037 
1 1 1 -6  -14 16 o 321.992 20.556  126.386   15.896  135.121   24.728  120.234   20.752  330.916 31.325  312.749 27.772  18.16739       41.86341 
1 1 1 -6  -14 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -14 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -14 19 o 486.834 25.174  289.974   29.488  279.542   47.974  296.309   37.384  472.167 42.541  490.218 31.758  -18.05151      53.08772 
1 1 1 -6  -14 20 o 281.796 25.421  97.778    17.109  0.0000    0.0000  97.778    17.109  ?       ?       281.796 25.421  0.000000       25.42081 
1 1 1 -6  -14 21 o 401.175 27.755  198.296   26.716  94.294    61.866  222.135   29.620  259.758 85.337  424.297 29.092  -164.5384      90.15971 
1 1 1 -6  -14 22 o 751.440 28.202  695.403   51.072  663.976   71.134  728.839   73.372  726.481 40.721  761.738 40.038  -35.25763      57.10732 
1 1 1 -6  -14 23 o 309.792 24.069  118.392   17.861  121.459   23.667  114.334   27.222  311.314 31.942  299.475 38.544  11.83829       50.05918 
1 1 1 -6  -14 24 o 148.352 29.772  28.253    10.292  28.253    10.292  0.0000    0.0000  148.352 29.772  ?       ?       0.000000       29.77205 
1 1 1 -6  -14 25 o 104.983 27.858  14.195    7.1765  17.125    8.0282  2.5414    16.010  115.032 28.938  95.351  40.339  19.68153       49.64503 
1 1 1 -6  -14 26 o 126.002 33.181  20.861    10.231  8.6463    13.025  40.535    16.531  98.156  38.214  173.750 40.206  -75.59396      55.46933 
1 1 1 -6  -14 27 o 125.353 43.999  19.739    16.477  0.0000    0.0000  19.739    16.477  ?       ?       125.353 43.999  0.000000       43.99911 
1 1 1 -6  -14 28 o 233.085 19.781  67.718    11.026  74.174    13.552  55.074    18.965  242.517 23.438  200.210 40.627  42.30710       46.90292 
1 1 1 -6  -14 29 o 68.166  28.425  1.9607    7.7732  -4.7305   9.5109  15.421    13.490  62.752  28.568  111.061 39.730  -48.30908      48.93518 
1 1 1 -6  -14 30 o 231.571 35.410  72.940    19.169  72.940    19.169  0.0000    0.0000  231.571 35.410  ?       ?       0.000000       35.41005 
1 1 1 -6  -14 31 o 66.192  27.813  1.7913    7.5285  -1.2539   9.4100  7.2070    12.549  66.978  29.601  90.616  36.767  -23.63849      47.20239 
1 1 1 -6  -14 32 o 345.908 21.464  153.008   17.837  147.057   21.405  166.530   32.265  333.982 26.770  338.533 40.265  -4.551178      48.35232 
1 1 1 -6  -14 33 o 210.067 44.644  69.131    21.943  0.0000    0.0000  69.131    21.943  ?       ?       210.067 44.644  0.000000       44.64392 
1 1 1 -6  -14 34 o 201.609 24.424  54.231    11.646  57.795    14.320  47.272    20.012  203.502 30.051  166.259 47.495  37.24289       56.20362 
1 1 1 -6  -14 35 o 90.310  28.789  11.421    7.0731  14.116    8.5098  5.3991    12.721  98.857  31.585  83.706  35.704  15.15076       47.66997 
1 1 1 -6  -13 1  o 762.066 33.577  711.300   61.623  696.933   97.432  720.879   79.557  745.605 54.504  763.549 43.336  -17.94421      69.63200 
1 1 1 -6  -13 2  o 541.638 25.498  357.643   33.248  353.327   53.353  360.384   42.512  533.996 41.716  542.028 32.639  -8.032227      52.96666 
1 1 1 -6  -13 3  o 584.465 69.681  442.099   96.389  442.099   96.389  0.0000    0.0000  584.465 69.681  ?       ?       0.000000       69.68109 
1 1 1 -6  -13 4  o 425.232 18.542  219.650   18.990  247.197   29.105  199.230   25.059  449.652 26.934  403.721 25.846  45.93066       37.32904 
1 1 1 -6  -13 5  o 519.407 27.051  329.667   33.805  319.477   46.684  340.900   49.015  508.191 38.333  524.834 38.962  -16.64325      54.65749 
1 1 1 -6  -13 6  o 169.570 32.085  36.303    12.654  0.0000    0.0000  36.303    12.654  ?       ?       169.570 32.085  0.000000       32.08545 
1 1 1 -6  -13 7  o 261.994 16.275  83.466    10.243  82.110    12.310  86.518    18.468  259.392 19.808  264.635 29.402  -5.243591      35.45178 
1 1 1 -6  -13 8  o 749.747 38.175  693.117   68.872  663.177   95.968  724.914   98.898  725.071 55.239  758.744 54.350  -33.67273      77.49348 
1 1 1 -6  -13 9  o 513.677 37.758  325.912   46.498  288.864   84.013  342.272   55.828  467.062 77.201  524.198 44.535  -57.13559      89.12534 
1 1 1 -6  -13 10 o 243.103 19.400  72.117    11.292  72.117    11.292  0.0000    0.0000  243.103 19.400  ?       ?       0.000000       19.40013 
1 1 1 -6  -13 11 o 522.467 22.378  332.044   28.161  267.406   41.996  384.856   37.960  465.346 37.704  561.362 28.099  -96.01556      47.02287 
1 1 1 -6  -13 12 o 91.499  25.101  10.497    5.7110  13.899    7.1462  4.4840    9.5007  104.984 27.771  81.869  32.406  23.11556       42.67749 
1 1 1 -6  -13 13 o 425.265 26.873  220.924   27.449  0.0000    0.0000  220.924   27.449  ?       ?       425.265 26.873  0.000000       26.87265 
1 1 1 -6  -13 14 o 927.687 33.711  1053.48   75.376  1013.13   97.305  1114.02   119.191 904.985 44.674  944.810 52.460  -39.82550      68.90455 
1 1 1 -6  -13 15 o 768.781 39.815  728.598   73.646  704.294   102.644 754.384   105.728 747.561 57.310  774.002 56.980  -26.44147      80.81570 
1 1 1 -6  -13 16 o 242.250 29.193  72.606    16.730  72.606    16.730  0.0000    0.0000  242.250 29.193  ?       ?       0.000000       29.19348 
1 1 1 -6  -13 17 o 379.748 22.174  175.845   20.241  171.598   21.548  207.709   59.020  374.805 23.938  399.836 63.242  -25.03067      67.62129 
1 1 1 -6  -13 18 f 341.440 25.365  142.858   20.760  177.648   29.478  108.626   29.241  379.274 32.506  293.198 42.551  86.07590       53.54638 
1 1 1 -6  -13 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -13 20 o 273.521 24.671  92.001    16.116  0.0000    0.0000  92.001    16.116  ?       ?       273.521 24.671  0.000000       24.67077 
1 1 1 -6  -13 21 o 176.652 16.388  38.188    6.9094  38.972    8.5765  36.737    11.663  177.829 20.342  170.720 29.355  7.109314       35.71436 
1 1 1 -6  -13 22 o 559.400 28.031  385.211   37.737  304.059   56.661  449.902   50.589  487.160 48.834  601.477 34.989  -114.3173      60.07498 
1 1 1 -6  -13 23 o 227.444 30.547  64.994    16.350  64.994    16.350  0.0000    0.0000  227.444 30.547  ?       ?       0.000000       30.54667 
1 1 1 -6  -13 24 o 162.904 16.392  32.618    6.3592  29.655    7.7281  38.832    11.191  154.262 21.320  175.413 27.315  -21.15024      34.65036 
1 1 1 -6  -13 25 o 509.962 26.514  322.912   32.531  311.618   50.152  331.116   42.743  490.197 42.806  511.322 34.833  -21.12424      55.18793 
1 1 1 -6  -13 26 o 180.696 35.101  42.744    14.760  0.0000    0.0000  42.744    14.760  ?       ?       180.696 35.101  0.000000       35.10083 
1 1 1 -6  -13 27 o 126.399 27.313  20.746    8.0910  15.657    10.002  30.381    13.763  110.184 34.112  150.278 37.937  -40.09345      51.01800 
1 1 1 -6  -13 28 o 289.507 18.669  103.801   12.979  116.006   17.447  88.677    19.422  303.682 23.992  261.502 31.390  42.17987       39.50875 
1 1 1 -6  -13 29 o 81.025  32.095  5.4776    9.3259  5.4776    9.3259  0.0000    0.0000  81.025  32.095  ?       ?       0.000000       32.09527 
1 1 1 -6  -13 30 o 158.270 25.217  32.526    9.3124  24.859    11.275  48.978    16.517  134.331 34.568  187.893 37.724  -53.56201      51.16623 
1 1 1 -6  -13 31 o 247.743 18.592  77.035    11.039  87.733    12.795  45.882    21.834  263.543 20.265  171.126 49.833  92.41716       53.79599 
1 1 1 -6  -13 32 o 154.625 36.842  34.540    13.557  0.0000    0.0000  34.540    13.557  ?       ?       154.625 36.842  0.000000       36.84219 
1 1 1 -6  -13 33 o 172.868 22.194  38.983    9.0491  39.403    11.929  38.414    13.889  168.614 30.422  162.034 36.395  6.580383       47.43541 
1 1 1 -6  -13 34 o 116.758 23.951  18.428    6.5246  21.943    7.1802  1.7759    15.630  127.538 24.205  85.257  37.890  42.28060       44.96082 
1 1 1 -6  -13 35 o 308.927 25.208  128.385   18.637  128.385   18.637  0.0000    0.0000  308.927 25.208  ?       ?       0.000000       25.20808 
1 1 1 -6  -12 1  o 456.033 19.868  252.906   21.822  239.925   29.531  268.522   32.389  442.582 27.777  468.063 28.802  -25.48111      40.01445 
1 1 1 -6  -12 2  o 313.704 28.900  121.269   21.642  121.269   21.642  0.0000    0.0000  313.704 28.900  ?       ?       0.000000       28.90027 
1 1 1 -6  -12 3  o 542.200 22.620  358.376   29.544  345.515   42.027  370.942   41.540  529.430 33.045  549.158 31.464  -19.72742      45.62862 
1 1 1 -6  -12 4  o 599.517 22.129  437.970   31.974  446.391   44.578  429.047   45.888  602.655 30.740  590.243 32.326  12.41193       44.60836 
1 1 1 -6  -12 5  o 356.722 31.372  157.308   26.743  0.0000    0.0000  157.308   26.743  ?       ?       356.722 31.372  0.000000       31.37243 
1 1 1 -6  -12 6  o 496.925 28.583  303.177   34.146  297.880   46.836  309.186   49.889  488.628 40.054  497.097 41.962  -8.468811      58.00982 
1 1 1 -6  -12 7  o 745.616 31.504  683.412   56.583  680.502   77.581  686.720   82.706  737.903 43.745  739.618 46.554  -1.714539      63.88183 
1 1 1 -6  -12 8  o 432.584 23.179  228.495   24.119  215.727   34.456  240.761   33.773  417.385 34.501  441.874 31.873  -24.48926      46.97024 
1 1 1 -6  -12 9  o 308.836 30.009  117.789   22.093  117.789   22.093  0.0000    0.0000  308.836 30.009  ?       ?       0.000000       30.00886 
1 1 1 -6  -12 10 o 380.465 16.818  175.792   15.410  168.907   20.817  184.136   22.919  371.889 23.303  388.106 24.587  -16.21710      33.87602 
1 1 1 -6  -12 11 o 695.649 28.722  591.644   48.134  487.167   64.102  726.709   72.884  626.279 42.650  766.899 39.498  -140.6198      58.13046 
1 1 1 -6  -12 12 o 300.969 22.987  110.698   16.576  0.0000    0.0000  110.698   16.576  ?       ?       300.969 22.987  0.000000       22.98658 
1 1 1 -6  -12 13 o 456.820 20.980  253.738   23.077  227.075   29.505  295.748   37.035  430.742 28.534  491.165 31.397  -60.42355      42.42561 
1 1 1 -6  -12 14 o 306.130 15.326  113.709   11.291  89.577    15.444  141.418   16.549  270.504 23.894  340.899 20.198  -70.39514      31.28693 
1 1 1 -6  -12 15 o 698.844 32.225  597.657   54.223  541.157   73.452  665.321   80.382  660.088 46.387  732.515 45.680  -72.42725      65.10355 
1 1 1 -6  -12 16 o 148.651 26.909  27.713    9.3017  27.713    9.3017  0.0000    0.0000  148.651 26.909  ?       ?       0.000000       26.90924 
1 1 1 -6  -12 17 o 254.512 15.986  78.757    9.7728  90.043    11.835  54.565    17.327  271.945 18.130  208.096 35.778  63.84909       40.10906 
1 1 1 -6  -12 18 o 719.800 40.839  642.181   70.677  638.594   99.541  645.829   100.371 708.054 58.760  711.976 58.920  -3.921814      83.21233 
1 1 1 -6  -12 19 o 501.337 32.898  309.785   39.598  0.0000    0.0000  309.785   39.598  ?       ?       501.337 32.898  0.000000       32.89843 
1 1 1 -6  -12 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -12 21 o 893.421 31.132  982.092   67.048  945.920   94.985  1018.01   94.655  867.536 45.510  901.505 43.620  -33.96863      63.03880 
1 1 1 -6  -12 22 o 599.699 48.309  457.801   69.351  457.801   69.351  0.0000    0.0000  599.699 48.309  ?       ?       0.000000       48.30868 
1 1 1 -6  -12 23 o 471.267 21.415  271.602   24.302  285.684   34.381  257.542   34.354  480.497 29.785  455.490 31.434  25.00742       43.30347 
1 1 1 -6  -12 24 o 252.747 15.427  77.927    9.3687  79.456    12.457  75.935    14.215  254.228 20.468  247.630 24.082  6.597351       31.60514 
1 1 1 -6  -12 25 o 139.416 29.367  25.020    9.5719  0.0000    0.0000  25.020    9.5719  ?       ?       139.416 29.367  0.000000       29.36720 
1 1 1 -6  -12 26 o 266.093 22.781  87.919    14.494  79.522    19.703  97.820    21.396  248.917 33.648  276.916 32.629  -27.99922      46.87078 
1 1 1 -6  -12 27 o 428.948 24.952  229.740   25.728  228.566   32.500  231.710   42.108  423.348 32.036  418.200 42.286  5.148346       53.05135 
1 1 1 -6  -12 28 o 269.387 23.846  91.265    15.349  87.098    19.788  97.557    24.320  258.858 32.369  270.491 38.312  -11.63394      50.15520 
1 1 1 -6  -12 29 o 104.441 31.277  14.357    8.5020  14.586    8.5694  0.0106    67.920  105.191 31.376  155.473 72.714  -50.28179      79.19516 
1 1 1 -6  -12 30 o 351.795 19.271  154.433   16.305  162.624   22.132  144.709   24.113  356.430 25.896  332.624 30.361  23.80569       39.90499 
1 1 1 -6  -12 31 o 83.643  34.680  4.6133    11.476  0.0000    0.0000  4.6133    11.476  ?       ?       83.643  34.680  0.000000       34.67988 
1 1 1 -6  -12 32 o 96.254  28.629  12.540    7.1424  18.080    8.2270  -4.4119   14.392  114.589 29.548  77.083  35.112  37.50600       45.89055 
1 1 1 -6  -12 33 o 78.503  27.690  7.6532    6.5319  9.2120    7.4780  2.6357    13.417  84.770  29.650  82.969  36.037  1.801376       46.66649 
1 1 1 -6  -12 34 o 102.316 24.601  14.288    6.0016  11.790    6.8580  22.457    12.403  92.328  28.186  121.436 38.048  -29.10717      47.35093 
1 1 1 -6  -12 35 o 117.941 31.782  20.398    9.2524  20.143    9.3545  31.912    62.783  116.991 32.138  130.932 63.532  -13.94152      71.19814 
1 1 1 -6  -11 1  o 346.897 28.817  148.470   23.917  148.470   23.917  0.0000    0.0000  346.897 28.817  ?       ?       0.000000       28.81727 
1 1 1 -6  -11 2  o 575.773 23.811  405.370   33.027  426.068   46.951  385.095   46.468  586.779 33.279  557.156 34.719  29.62274       48.09241 
1 1 1 -6  -11 3  o 445.797 19.804  242.316   21.261  227.522   27.438  264.545   33.634  430.227 26.546  462.823 30.267  -32.59665      40.25916 
1 1 1 -6  -11 4  o 131.887 30.561  22.246    9.5400  0.0000    0.0000  22.246    9.5400  ?       ?       131.887 30.561  0.000000       30.56080 
1 1 1 -6  -11 5  o 755.188 30.639  703.448   55.744  668.167   97.453  720.606   67.961  717.744 56.701  760.586 37.123  -42.84216      67.77219 
1 1 1 -6  -11 6  o 411.293 18.642  206.136   18.462  203.864   28.394  207.801   24.301  406.278 29.142  411.539 24.570  -5.260895      38.11733 
1 1 1 -6  -11 7  o 355.624 23.304  155.049   19.898  142.702   27.151  169.374   29.244  338.247 33.696  368.936 33.187  -30.68829      47.29504 
1 1 1 -6  -11 8  o 525.769 32.801  342.249   41.428  342.249   41.428  0.0000    0.0000  525.769 32.801  ?       ?       0.000000       32.80121 
1 1 1 -6  -11 9  o 510.434 21.497  317.846   26.431  289.088   40.885  338.496   34.644  482.412 35.350  525.075 27.424  -42.66339      44.74050 
1 1 1 -6  -11 10 o 236.584 20.500  68.565    11.594  61.454    15.708  77.072    17.182  221.941 30.091  249.208 29.106  -27.26712      41.86417 
1 1 1 -6  -11 11 o 163.615 28.551  33.653    10.868  0.0000    0.0000  33.653    10.868  ?       ?       163.615 28.551  0.000000       28.55055 
1 1 1 -6  -11 12 o 562.056 25.948  385.858   35.114  375.812   53.844  393.293   46.320  549.945 40.846  565.069 34.113  -15.12415      53.21698 
1 1 1 -6  -11 13 o 328.414 17.020  131.034   13.449  111.086   22.000  142.936   16.993  299.984 30.814  342.545 20.645  -42.56134      37.09050 
1 1 1 -6  -11 14 o 839.013 33.449  862.458   67.619  866.038   88.708  857.494   104.468 836.237 44.095  827.725 52.549  8.512451       68.59864 
1 1 1 -6  -11 15 o 384.524 35.158  182.436   32.278  182.436   32.278  0.0000    0.0000  384.524 35.158  ?       ?       0.000000       35.15804 
1 1 1 -6  -11 16 o 167.269 16.782  34.219    6.6856  59.830    11.910  22.437    8.0784  220.848 22.659  133.582 25.985  87.26643       34.47707 
1 1 1 -6  -11 17 o 575.153 23.001  402.517   31.874  390.909   45.460  413.741   44.701  564.265 33.522  580.992 31.992  -16.72766      46.33842 
1 1 1 -6  -11 18 o 219.542 20.413  59.003    10.696  0.0000    0.0000  59.003    10.696  ?       ?       219.542 20.413  0.000000       20.41331 
1 1 1 -6  -11 19 o 215.805 16.373  56.763    8.4665  55.669    13.578  57.459    10.830  211.915 27.163  216.469 20.985  -4.554520      34.32539 
1 1 1 -6  -11 20 o 795.734 26.721  774.114   51.261  728.263   72.911  818.932   72.086  766.032 39.558  813.919 36.780  -47.88739      54.01507 
1 1 1 -6  -11 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -11 22 o 312.782 19.030  119.384   14.302  113.437   23.495  122.884   18.026  301.656 32.788  316.409 23.772  -14.75385      40.49900 
1 1 1 -6  -11 23 o 508.654 25.436  317.725   31.137  278.335   51.073  341.027   39.282  467.073 45.884  524.825 31.142  -57.75198      55.45435 
1 1 1 -6  -11 24 o 169.837 25.140  36.146    9.9972  0.0000    0.0000  36.146    9.9972  ?       ?       169.837 25.140  0.000000       25.14012 
1 1 1 -6  -11 25 o 361.797 39.042  167.720   33.562  119.921   117.367 171.977   35.025  269.742 111.284 365.705 40.340  -95.96259      118.3696 
1 1 1 -6  -11 26 o 164.271 21.550  33.717    8.3407  43.699    10.927  19.785    12.910  186.421 24.902  124.108 38.808  62.31305       46.11049 
1 1 1 -6  -11 27 o 105.472 24.240  14.337    6.0426  6.4193    6.7447  46.542    13.602  77.524  28.048  189.971 30.705  -112.4469      41.58680 
1 1 1 -6  -11 28 o 296.357 37.275  116.055   26.081  116.055   26.081  0.0000    0.0000  296.357 37.275  ?       ?       0.000000       37.27475 
1 1 1 -6  -11 29 f 330.967 20.634  136.667   16.405  121.949   27.134  145.147   20.596  301.118 38.182  338.336 25.400  -37.21805      45.85899 
1 1 1 -6  -11 30 o 233.361 17.468  67.726    9.7700  70.342    11.506  60.965    18.499  236.635 20.336  210.558 37.779  26.07690       42.90454 
1 1 1 -6  -11 31 o 310.658 39.867  135.534   29.212  0.0000    0.0000  135.534   29.212  ?       ?       310.658 39.867  0.000000       39.86682 
1 1 1 -6  -11 32 o 292.561 21.149  109.108   14.837  133.294   23.919  93.982    18.916  313.199 32.086  264.345 30.180  48.85394       44.04922 
1 1 1 -6  -11 33 o 43.443  20.200  -3.9908   5.1206  -4.6942   5.6806  -0.9410   11.828  45.177  21.096  73.817  32.874  -28.63965      39.06078 
1 1 1 -6  -11 34 o 102.672 26.585  14.591    6.6412  14.591    6.6412  0.0000    0.0000  102.672 26.585  ?       ?       0.000000       26.58514 
1 1 1 -6  -11 35 f 162.109 23.169  35.115    8.8099  48.883    11.942  18.674    13.050  188.649 26.989  110.359 39.120  78.28995       47.52626 
1 1 1 -6  -10 1  o 413.288 21.287  208.895   21.168  207.389   32.099  210.053   28.158  408.174 32.851  412.348 28.460  -4.174377      43.46434 
1 1 1 -6  -10 2  o 519.355 20.876  329.537   26.122  343.327   37.130  316.024   36.757  527.110 29.293  505.255 30.272  21.85498       42.12452 
1 1 1 -6  -10 3  o 249.796 15.336  76.037    9.2040  68.506    16.676  79.336    11.037  233.808 30.251  254.723 18.065  -20.91458      35.23476 
1 1 1 -6  -10 4  o 860.595 59.036  974.646   121.915 0.0000    0.0000  974.646   121.915 ?       ?       860.595 59.036  0.000000       59.03619 
1 1 1 -6  -10 5  o 270.510 15.222  89.117    9.9008  85.664    12.142  95.970    17.104  264.516 19.142  278.552 25.725  -14.03574      32.06549 
1 1 1 -6  -10 6  o 856.650 43.495  929.498   89.660  952.224   126.305 906.414   127.297 846.733 62.221  823.187 64.569  23.54584       89.66968 
1 1 1 -6  -10 7  o 297.782 19.535  108.496   13.966  108.496   13.966  0.0000    0.0000  297.782 19.535  ?       ?       0.000000       19.53450 
1 1 1 -6  -10 8  o 488.700 20.830  291.810   24.520  297.594   38.916  288.001   31.577  489.069 33.155  483.463 27.163  5.605896       42.86098 
1 1 1 -6  -10 9  o 225.583 18.712  62.331    10.099  50.971    13.822  75.341    14.793  201.571 29.257  246.834 25.175  -45.26286      38.59770 
1 1 1 -6  -10 10 o 162.434 18.720  32.500    7.2070  0.0000    0.0000  32.500    7.2070  ?       ?       162.434 18.720  0.000000       18.71985 
1 1 1 -6  -10 11 o 444.460 24.999  242.051   26.717  220.911   35.698  268.968   40.282  421.375 35.419  464.939 36.171  -43.56400      50.62442 
1 1 1 -6  -10 12 o 228.969 14.869  63.787    8.1751  62.064    9.8264  67.659    14.734  225.395 18.213  233.912 26.560  -8.516861      32.20509 
1 1 1 -6  -10 13 o 359.058 16.305  156.557   14.097  172.273   20.080  141.281   19.796  375.758 22.234  339.784 24.293  35.97421       32.93175 
1 1 1 -6  -10 14 o 546.808 40.078  370.338   52.541  370.338   52.541  0.0000    0.0000  546.808 40.078  ?       ?       0.000000       40.07833 
1 1 1 -6  -10 15 o 644.289 23.463  505.007   36.434  629.366   52.150  386.428   50.924  717.593 30.169  559.836 37.901  157.7577       48.44217 
1 1 1 -6  -10 16 o 604.794 28.304  446.499   41.213  422.306   58.974  469.592   57.619  584.205 42.095  617.282 38.860  -33.07782      57.29011 
1 1 1 -6  -10 17 o 318.897 32.762  125.550   24.865  0.0000    0.0000  125.550   24.865  ?       ?       318.897 32.762  0.000000       32.76216 
1 1 1 -6  -10 18 o 219.652 15.142  58.685    7.9807  57.681    9.5575  60.998    14.504  217.360 18.385  222.051 27.653  -4.690872      33.20755 
1 1 1 -6  -10 19 o 689.743 34.713  585.584   57.618  559.853   76.125  620.096   88.161  668.803 47.455  701.317 52.449  -32.51373      70.73077 
1 1 1 -6  -10 20 o 797.297 40.787  789.500   78.249  837.656   93.450  676.532   143.131 817.228 47.570  705.155 85.842  112.0731       98.14196 
1 1 1 -6  -10 21 o 477.257 29.805  280.235   34.170  280.235   34.170  0.0000    0.0000  477.257 29.805  ?       ?       0.000000       29.80463 
1 1 1 -6  -10 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -10 23 o 500.469 24.302  307.012   29.275  325.981   51.536  297.976   35.571  508.036 42.404  491.024 30.151  17.01260       52.03119 
1 1 1 -6  -10 24 o 229.000 31.603  66.095    17.007  0.0000    0.0000  66.095    17.007  ?       ?       229.000 31.603  0.000000       31.60342 
1 1 1 -6  -10 25 o 428.496 28.740  228.544   29.559  244.098   43.045  214.664   40.663  436.030 41.386  408.434 41.828  27.59570       58.84236 
1 1 1 -6  -10 26 o 400.345 26.189  199.495   25.173  202.978   37.345  196.595   34.079  396.376 39.553  391.980 36.428  4.396393       53.77227 
1 1 1 -6  -10 27 o 406.551 29.629  208.808   28.882  208.808   28.882  0.0000    0.0000  406.551 29.629  ?       ?       0.000000       29.62912 
1 1 1 -6  -10 28 o 147.240 20.663  27.300    7.1432  32.045    9.3748  20.731    11.030  158.222 25.402  124.689 35.140  33.53338       43.35999 
1 1 1 -6  -10 29 o 306.832 24.073  118.863   17.690  132.347   25.207  105.777   24.832  317.690 33.362  280.794 37.573  36.89618       50.24681 
1 1 1 -6  -10 30 o 99.380  36.110  11.798    11.196  0.0000    0.0000  11.798    11.196  ?       ?       99.380  36.110  0.000000       36.11044 
1 1 1 -6  -10 31 o 250.813 19.914  79.268    11.959  93.187    19.046  70.207    15.366  265.115 30.301  231.236 28.102  33.87808       41.32622 
1 1 1 -6  -10 32 o 186.626 21.838  44.834    9.6537  42.415    12.463  48.462    15.264  176.615 30.321  185.485 35.376  -8.870605      46.59186 
1 1 1 -6  -10 33 o 88.385  26.331  10.544    6.0377  10.544    6.0377  0.0000    0.0000  88.385  26.331  ?       ?       0.000000       26.33055 
1 1 1 -6  -10 34 o 184.982 20.409  44.343    8.9631  53.268    13.216  36.742    12.197  196.846 28.650  160.033 32.674  36.81291       43.45626 
1 1 1 -6  -10 35 o 88.485  28.244  10.864    6.8058  13.749    8.2242  4.5945    12.123  97.931  31.023  81.394  34.791  16.53718       46.61340 
1 1 1 -6  -9  1  f 448.336 21.762  246.143   23.484  238.519   29.607  259.077   38.565  439.252 28.066  454.770 35.404  -15.51782      45.17897 
1 1 1 -6  -9  2  o 301.540 17.143  110.942   12.428  114.169   18.864  108.468   16.521  303.848 25.963  296.822 23.240  7.026245       34.84568 
1 1 1 -6  -9  3  o 274.389 28.128  93.637    18.369  0.0000    0.0000  93.637    18.369  ?       ?       274.389 28.128  0.000000       28.12762 
1 1 1 -6  -9  4  o 199.735 17.656  48.912    8.4265  58.757    11.938  39.136    11.896  217.981 23.032  176.000 29.006  41.98038       37.03859 
1 1 1 -6  -9  5  o 444.382 19.350  241.127   20.710  231.402   27.721  253.410   31.155  433.100 26.641  452.546 28.663  -19.44568      39.13210 
1 1 1 -6  -9  6  o 538.308 34.336  361.902   44.390  361.902   44.390  0.0000    0.0000  538.308 34.336  ?       ?       0.000000       34.33571 
1 1 1 -6  -9  7  o 337.519 15.190  138.623   12.346  138.768   17.353  138.475   17.570  336.358 21.481  335.928 21.782  0.4302673      30.59213 
1 1 1 -6  -9  8  f 291.273 19.555  103.873   13.672  101.689   19.823  105.855   18.881  285.746 29.143  292.198 27.073  -6.452362      39.77719 
1 1 1 -6  -9  9  o 205.298 24.323  52.319    11.821  0.0000    0.0000  52.319    11.821  ?       ?       205.298 24.323  0.000000       24.32291 
1 1 1 -6  -9  10 o 459.670 25.482  259.801   28.168  0.0000    0.0000  259.801   28.168  ?       ?       459.670 25.482  0.000000       25.48211 
1 1 1 -6  -9  11 f 362.371 23.572  161.094   20.510  158.443   28.958  163.763   29.052  356.280 34.082  362.432 33.585  -6.151245      47.84873 
1 1 1 -6  -9  12 o 283.977 15.917  98.129    10.869  90.008    13.400  113.746   18.583  271.179 20.622  304.008 25.555  -32.82846      32.83772 
1 1 1 -6  -9  13 o 594.345 40.610  440.028   57.921  440.028   57.921  0.0000    0.0000  594.345 40.610  ?       ?       0.000000       40.60987 
1 1 1 -6  -9  14 o 1047.66 29.808  1342.85   75.316  1250.08   90.775  1547.80   134.924 1006.93 37.406  1111.25 50.424  -104.3166      62.78338 
1 1 1 -6  -9  15 o 39.073  17.533  -1.6375   3.4332  0.9064    4.5247  -5.0896   5.2709  52.786  21.821  43.561  20.335  9.225204       29.82706 
1 1 1 -6  -9  16 o 481.148 27.159  282.702   31.420  0.0000    0.0000  282.702   31.420  ?       ?       481.148 27.159  0.000000       27.15935 
1 1 1 -6  -9  17 o 424.548 18.885  218.883   19.308  211.181   27.610  226.254   27.012  415.559 27.678  430.493 26.113  -14.93417      38.05208 
1 1 1 -6  -9  18 o 501.553 24.539  306.628   29.623  266.684   45.769  335.424   38.861  463.443 41.341  523.180 30.904  -59.73740      51.61507 
1 1 1 -6  -9  19 o 425.900 21.258  220.861   21.789  205.622   28.260  243.196   34.213  409.419 28.774  444.600 32.091  -35.18088      43.10174 
1 1 1 -6  -9  20 o 386.307 37.268  185.602   34.326  185.602   34.326  0.0000    0.0000  386.307 37.268  ?       ?       0.000000       37.26766 
1 1 1 -6  -9  21 o 229.761 19.397  64.580    10.659  68.857    14.624  59.731    15.569  236.085 26.093  218.768 30.290  17.31691       39.97894 
1 1 1 -6  -9  22 o 444.005 22.272  240.801   23.798  253.124   31.052  223.260   37.048  453.579 28.501  423.241 36.617  30.33868       46.40142 
1 1 1 -6  -9  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -9  24 o 440.727 26.068  239.388   27.613  233.511   42.726  243.603   36.185  428.450 41.838  441.368 34.226  -12.91800      54.05423 
1 1 1 -6  -9  25 o 257.445 17.222  81.115    10.643  91.042    13.038  61.293    18.423  272.191 19.980  218.254 36.234  53.93724       41.37810 
1 1 1 -6  -9  26 o 431.802 50.884  250.100   52.027  250.100   52.027  0.0000    0.0000  431.802 50.884  ?       ?       0.000000       50.88362 
1 1 1 -6  -9  27 o 455.095 22.981  256.835   25.168  266.525   45.708  252.618   30.150  449.517 42.627  448.477 27.986  1.039581       50.99282 
1 1 1 -6  -9  28 o 196.358 16.478  47.590    7.7394  46.304    8.9476  51.410    15.422  192.828 19.487  197.830 33.484  -5.001953      38.74225 
1 1 1 -6  -9  29 o 354.440 35.176  165.838   29.704  0.0000    0.0000  165.838   29.704  ?       ?       354.440 35.176  0.000000       35.17629 
1 1 1 -6  -9  30 o 212.199 18.384  56.226    9.3250  62.092    14.654  52.234    12.089  218.252 28.490  201.466 25.419  16.78616       38.18072 
1 1 1 -6  -9  31 o 119.079 20.675  18.268    5.7284  21.127    6.6191  9.7370    11.433  127.675 22.284  94.064  36.019  33.61129       42.35518 
1 1 1 -6  -9  32 o 194.750 30.233  51.386    13.754  51.386    13.754  0.0000    0.0000  194.750 30.233  ?       ?       0.000000       30.23262 
1 1 1 -6  -9  33 o 140.654 24.855  26.432    8.1315  42.045    11.173  8.8486    11.857  176.729 27.045  90.664  36.100  86.06554       45.10730 
1 1 1 -6  -9  34 f 230.503 18.291  67.784    10.095  79.632    12.349  43.908    17.529  248.022 20.815  165.174 43.402  82.84816       48.13467 
1 1 1 -6  -9  35 o 60.109  27.477  -3.3948   8.9133  0.0000    0.0000  -3.3948   8.9133  ?       ?       60.109  27.477  0.000000       27.47657 
1 1 1 -6  -8  1  o 544.670 21.369  362.669   28.045  358.908   40.057  366.286   39.278  538.139 30.963  544.081 30.018  -5.942444      43.12538 
1 1 1 -6  -8  2  o 519.118 33.619  335.526   41.907  0.0000    0.0000  335.526   41.907  ?       ?       519.118 33.619  0.000000       33.61892 
1 1 1 -6  -8  3  o 233.648 11.309  66.256    6.3601  68.507    9.1327  64.137    8.8626  236.954 16.059  229.227 16.117  7.726517       22.75231 
1 1 1 -6  -8  4  f 158.815 10.551  30.662    4.0224  23.758    6.9630  34.120    4.9278  137.910 21.624  167.373 12.281  -29.46245      24.86752 
1 1 1 -6  -8  5  o 462.317 32.088  265.683   35.593  265.683   35.593  0.0000    0.0000  462.317 32.088  ?       ?       0.000000       32.08849 
1 1 1 -6  -8  6  o 459.021 19.862  257.298   21.959  220.358   29.741  301.572   32.559  421.797 29.390  494.527 27.378  -72.73013      40.16565 
1 1 1 -6  -8  7  o 274.126 18.314  91.876    12.051  84.508    16.296  100.768   17.901  261.087 26.207  285.295 26.286  -24.20792      37.11782 
1 1 1 -6  -8  8  o 129.172 10.701  20.338    3.3073  18.219    4.3217  23.334    5.1379  121.587 15.043  137.714 15.736  -16.12624      21.76960 
1 1 1 -6  -8  9  o 537.977 42.456  367.927   54.696  0.0000    0.0000  367.927   54.696  ?       ?       537.977 42.456  0.000000       42.45640 
1 1 1 -6  -8  10 o 334.427 17.230  136.381   13.865  138.950   17.719  132.324   22.267  336.529 21.928  326.547 28.530  9.982269       35.98362 
1 1 1 -6  -8  11 o 602.936 31.878  450.792   46.238  440.502   60.256  465.530   72.112  589.914 42.596  601.251 50.135  -11.33740      65.78645 
1 1 1 -6  -8  12 o 213.874 16.344  55.853    8.3753  55.853    8.3753  0.0000    0.0000  213.874 16.344  ?       ?       0.000000       16.34430 
1 1 1 -6  -8  13 o 259.344 19.330  82.196    12.016  147.847   20.185  46.165    14.954  347.267 24.228  190.913 33.675  156.3542       41.48481 
1 1 1 -6  -8  14 o 308.185 14.212  115.253   10.546  115.586   15.038  114.931   14.794  307.787 20.351  306.955 20.073  0.8323059      28.58496 
1 1 1 -6  -8  15 o 753.653 52.476  713.698   94.883  0.0000    0.0000  713.698   94.883  ?       ?       753.653 52.476  0.000000       52.47565 
1 1 1 -6  -8  16 o 331.656 26.114  134.651   20.741  139.734   65.292  134.080   21.874  321.384 83.429  330.670 27.653  -9.285431      87.89241 
1 1 1 -6  -8  17 o 153.686 16.835  28.942    6.1444  27.486    8.2217  30.784    9.2475  148.618 23.711  157.204 25.218  -8.586288      34.61440 
1 1 1 -6  -8  18 o 319.517 17.770  124.080   13.653  131.184   17.114  111.642   22.646  328.026 21.733  300.714 31.667  27.31122       38.40742 
1 1 1 -6  -8  19 o 584.892 44.257  426.042   62.031  426.042   62.031  0.0000    0.0000  584.892 44.257  ?       ?       0.000000       44.25738 
1 1 1 -6  -8  20 o 626.250 26.071  479.112   39.330  406.463   64.275  522.596   49.727  568.956 47.218  652.282 31.672  -83.32623      56.85637 
1 1 1 -6  -8  21 o 398.190 20.210  193.195   19.365  181.938   25.114  209.702   30.413  384.917 27.201  412.438 30.765  -27.52121      41.06543 
1 1 1 -6  -8  22 o 877.116 65.349  1007.20   137.386 0.0000    0.0000  1007.20   137.386 ?       ?       877.116 65.349  0.000000       65.34880 
1 1 1 -6  -8  23 o 187.966 63.556  44.715    34.269  41.452    76.418  45.536    38.340  217.681 89.800  191.649 67.128  26.03221       112.1169 
1 1 1 -6  -8  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -8  25 o 427.235 44.114  235.937   44.847  235.937   44.847  0.0000    0.0000  427.235 44.114  ?       ?       0.000000       44.11370 
1 1 1 -6  -8  26 o 323.359 16.730  127.923   13.016  132.529   18.318  123.225   18.499  327.109 23.349  314.949 24.522  12.16055       33.86011 
1 1 1 -6  -8  27 o 396.971 27.962  198.102   26.626  223.874   39.170  175.963   36.304  414.075 39.667  365.150 41.943  48.92450       57.72911 
1 1 1 -6  -8  28 o 294.660 30.709  111.535   21.525  0.0000    0.0000  111.535   21.525  ?       ?       294.660 30.709  0.000000       30.70891 
1 1 1 -6  -8  29 o 356.024 20.133  157.788   17.235  137.991   29.337  168.220   21.297  320.174 38.741  365.153 24.296  -44.97900      45.72919 
1 1 1 -6  -8  30 o 266.495 22.801  89.938    14.529  98.762    21.697  82.765    19.563  272.144 33.746  249.150 33.360  22.99420       47.45185 
1 1 1 -6  -8  31 f 292.722 23.852  109.749   16.710  109.749   16.710  0.0000    0.0000  292.722 23.852  ?       ?       0.000000       23.85169 
1 1 1 -6  -8  32 o 147.793 24.153  28.728    8.3207  31.231    10.767  25.017    13.110  150.737 30.632  130.663 38.769  20.07439       49.41040 
1 1 1 -6  -8  33 f 126.676 25.173  21.601    7.4271  16.160    9.5817  29.791    11.755  106.757 33.441  143.673 34.356  -36.91682      47.94395 
1 1 1 -6  -8  34 o 142.438 36.842  30.688    12.764  0.0000    0.0000  30.688    12.764  ?       ?       142.438 36.842  0.000000       36.84211 
1 1 1 -6  -8  35 o 71.226  26.898  5.7749    6.3212  10.267    8.1278  -1.1023   10.056  87.283  30.879  67.204  30.093  20.07896       43.11783 
1 1 1 -6  -7  1  o 240.797 22.512  71.340    12.936  0.0000    0.0000  71.340    12.936  ?       ?       240.797 22.512  0.000000       22.51215 
1 1 1 -6  -7  2  o 475.956 20.369  276.282   23.351  277.291   28.017  273.988   42.259  475.750 24.475  468.231 37.702  7.518707       44.94989 
1 1 1 -6  -7  3  o 239.153 16.593  69.755    9.5209  79.386    13.474  60.153    13.455  254.238 22.174  220.303 25.785  33.93532       34.00812 
1 1 1 -6  -7  4  o 356.717 28.109  157.013   24.012  157.013   24.012  0.0000    0.0000  356.717 28.109  ?       ?       0.000000       28.10885 
1 1 1 -6  -7  5  o 317.706 27.125  124.590   20.606  124.590   20.606  0.0000    0.0000  317.706 27.125  ?       ?       0.000000       27.12481 
1 1 1 -6  -7  6  o 573.129 20.891  400.856   28.857  405.928   37.752  393.728   44.757  574.559 27.294  563.444 33.048  11.11548       42.86192 
1 1 1 -6  -7  7  f 771.323 29.991  734.523   55.741  561.954   78.437  910.591   79.229  661.840 49.447  852.818 38.581  -190.9776      62.71764 
1 1 1 -6  -7  8  o 420.740 25.642  217.962   25.923  0.0000    0.0000  217.962   25.923  ?       ?       420.740 25.642  0.000000       25.64236 
1 1 1 -6  -7  9  o 664.395 23.093  540.823   36.986  523.864   52.605  557.403   52.011  648.502 33.715  669.859 32.256  -21.35699      46.66034 
1 1 1 -6  -7  10 o 828.320 32.299  852.282   64.466  803.620   90.773  901.803   91.569  791.203 47.744  840.778 45.279  -49.57532      65.79975 
1 1 1 -6  -7  11 o 221.938 26.780  61.361    14.059  61.361    14.059  0.0000    0.0000  221.938 26.780  ?       ?       0.000000       26.78026 
1 1 1 -6  -7  12 o 298.746 13.720  108.430   9.8690  149.484   14.299  71.080    13.638  350.333 16.956  239.945 23.859  110.3889       29.27087 
1 1 1 -6  -7  13 o 468.172 23.454  268.173   26.425  282.872   40.284  257.071   35.010  476.929 35.235  455.721 32.025  21.20779       47.61400 
1 1 1 -6  -7  14 o 225.611 12.012  61.764    6.5194  61.975    9.3024  61.560    9.1393  225.380 17.227  224.656 16.976  0.7241821      24.18578 
1 1 1 -6  -7  15 o 552.236 40.207  378.242   53.238  0.0000    0.0000  378.242   53.238  ?       ?       552.236 40.207  0.000000       40.20683 
1 1 1 -6  -7  16 o 443.080 21.220  238.806   22.633  217.793   30.494  264.581   33.773  421.410 30.173  464.654 30.271  -43.24442      42.74044 
1 1 1 -6  -7  17 o 230.870 17.885  64.957    9.8912  71.947    13.700  57.346    14.295  242.227 23.732  215.212 28.191  27.01527       36.84981 
1 1 1 -6  -7  18 o 446.682 27.709  243.939   29.734  243.939   29.734  0.0000    0.0000  446.682 27.709  ?       ?       0.000000       27.70857 
1 1 1 -6  -7  19 o 362.719 22.720  160.511   19.795  133.417   28.448  185.946   27.563  327.643 36.588  389.157 29.559  -61.51404      47.03614 
1 1 1 -6  -7  20 o 97.997  14.927  11.895    3.4201  8.4533    3.8366  25.212    7.5474  81.821  19.667  142.238 22.744  -60.41741      30.06812 
1 1 1 -6  -7  21 o 203.963 18.489  50.910    9.0056  0.0000    0.0000  50.910    9.0056  ?       ?       203.963 18.489  0.000000       18.48934 
1 1 1 -6  -7  22 o 189.643 15.012  43.865    6.8173  46.334    8.4187  39.162    11.619  194.494 18.138  176.725 28.178  17.76936       33.51134 
1 1 1 -6  -7  23 o 468.468 27.457  270.074   30.918  291.323   44.263  249.830   43.204  482.345 38.325  445.470 40.619  36.87537       55.84558 
1 1 1 -6  -7  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -7  25 o 332.603 36.628  140.703   28.925  140.703   28.925  0.0000    0.0000  332.603 36.628  ?       ?       0.000000       36.62756 
1 1 1 -6  -7  26 o 531.653 25.191  350.416   32.241  363.591   58.632  344.705   38.602  525.231 46.726  524.008 30.647  1.223145       55.87975 
1 1 1 -6  -7  27 o 99.281  33.294  11.997    9.4048  0.0000    0.0000  11.997    9.4048  ?       ?       99.281  33.294  0.000000       33.29389 
1 1 1 -6  -7  28 o 104.202 20.704  13.881    5.0249  13.306    6.3041  14.883    8.3213  101.122 25.756  106.682 30.675  -5.559692      40.05389 
1 1 1 -6  -7  29 o 183.906 18.506  42.199    8.1051  41.664    10.877  42.868    12.153  180.069 25.754  181.431 28.699  -1.362000      38.56034 
1 1 1 -6  -7  30 o 123.409 15.920  19.060    4.6327  21.466    5.1186  8.1585    10.895  130.899 16.567  90.305  35.007  40.59331       38.72959 
1 1 1 -6  -7  31 o 281.745 27.604  103.791   18.536  116.258   24.528  87.192    28.302  291.231 35.627  237.573 50.879  53.65866       62.11185 
1 1 1 -6  -7  32 o 226.599 16.677  64.339    9.0593  61.203    11.391  69.739    14.945  218.113 21.929  229.031 27.583  -10.91841      35.23756 
1 1 1 -6  -7  33 o 69.406  31.566  -3.5552   11.575  0.0000    0.0000  -3.5552   11.575  ?       ?       69.406  31.566  0.000000       31.56590 
1 1 1 -6  -7  34 o 299.575 23.070  118.020   16.557  110.198   23.757  125.408   23.087  272.945 37.005  297.069 32.733  -24.12433      49.40480 
1 1 1 -6  -7  35 o 66.179  25.090  4.7691    5.5129  4.3332    6.3285  6.1406    11.226  67.054  26.477  82.410  34.245  -15.35557      43.28749 
1 1 1 -6  -6  1  o 447.101 17.457  243.006   18.807  222.008   29.765  256.961   24.264  424.605 29.214  458.853 21.967  -34.24762      36.55198 
1 1 1 -6  -6  2  o 182.801 10.375  40.544    4.5600  40.072    5.4049  41.710    8.4942  181.530 12.407  184.271 19.383  -2.741226      23.01427 
1 1 1 -6  -6  3  o 747.063 24.727  681.773   44.536  602.427   63.098  760.547   62.870  696.737 37.651  785.388 33.233  -88.65039      50.21987 
1 1 1 -6  -6  4  o 280.843 17.839  96.137    12.033  96.137    12.033  0.0000    0.0000  280.843 17.839  ?       ?       0.000000       17.83891 
1 1 1 -6  -6  5  o 548.891 22.131  367.604   29.267  365.611   41.274  369.619   41.506  544.424 31.537  547.408 31.540  -2.983826      44.60211 
1 1 1 -6  -6  6  o 458.964 22.000  257.279   24.306  223.839   30.562  314.833   40.095  425.878 29.915  504.250 33.119  -78.37262      44.62940 
1 1 1 -6  -6  7  o 252.057 23.832  78.279    14.330  0.0000    0.0000  78.279    14.330  ?       ?       252.057 23.832  0.000000       23.83235 
1 1 1 -6  -6  8  o 415.996 22.634  211.990   22.646  214.831   32.436  209.288   31.633  415.571 32.590  410.291 32.193  5.280304       45.80913 
1 1 1 -6  -6  9  o 66.292  16.319  5.5517    2.5939  2.7626    3.2377  10.550    4.3344  53.025  19.396  91.266  20.206  -38.24118      28.00812 
1 1 1 -6  -6  10 o 39.425  14.640  1.4466    1.8564  1.4466    1.8564  0.0000    0.0000  39.425  14.640  ?       ?       0.000000       14.63989 
1 1 1 -6  -6  11 o 143.630 12.146  25.174    4.1723  25.292    4.2514  22.086    21.726  143.943 12.353  139.745 50.368  4.198090       51.86062 
1 1 1 -6  -6  12 o 160.137 14.829  31.383    5.6679  40.925    7.8884  21.199    8.1491  182.520 18.142  129.057 27.022  53.46275       32.54741 
1 1 1 -6  -6  13 f 533.968 21.755  348.179   27.986  310.878   38.640  389.334   40.587  501.085 32.110  561.827 30.032  -60.74170      43.96542 
1 1 1 -6  -6  14 o 96.537  18.032  11.675    4.0481  0.0000    0.0000  11.675    4.0481  ?       ?       96.537  18.032  0.000000       18.03194 
1 1 1 -6  -6  15 o 316.009 20.120  121.725   15.270  110.993   21.658  132.335   21.534  299.795 30.340  328.235 27.425  -28.43948      40.89830 
1 1 1 -6  -6  16 o 686.564 28.688  575.696   47.447  531.250   66.740  621.113   67.465  654.942 42.437  709.525 39.541  -54.58331      58.00394 
1 1 1 -6  -6  17 o 423.604 33.227  220.606   33.709  220.606   33.709  0.0000    0.0000  423.604 33.227  ?       ?       0.000000       33.22748 
1 1 1 -6  -6  18 o 247.683 14.325  74.477    8.5292  69.241    10.532  84.453    14.538  238.322 18.449  262.681 23.161  -24.35910      29.61086 
1 1 1 -6  -6  19 o 336.965 20.698  138.344   16.757  128.233   25.171  146.392   22.456  322.061 32.832  345.543 27.135  -23.48187      42.59405 
1 1 1 -6  -6  20 o 130.959 22.816  21.456    6.9516  0.0000    0.0000  21.456    6.9516  ?       ?       130.959 22.816  0.000000       22.81605 
1 1 1 -6  -6  21 o 290.550 20.337  103.098   14.175  104.679   21.285  101.837   19.002  290.643 30.803  287.335 27.736  3.308136       41.45065 
1 1 1 -6  -6  22 o 727.611 29.533  650.509   51.771  615.726   70.669  690.796   76.056  701.634 41.911  742.890 42.585  -41.25562      59.74918 
1 1 1 -6  -6  23 o 74.497  22.527  6.8197    4.3951  9.0838    5.3452  2.0941    7.7224  85.260  24.606  69.817  28.647  15.44232       37.76410 
1 1 1 -6  -6  24 o 511.895 33.979  327.125   41.755  327.125   41.755  0.0000    0.0000  511.895 33.979  ?       ?       0.000000       33.97948 
1 1 1 -6  -6  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -6  26 o 119.215 14.363  17.541    4.0507  20.126    5.0008  12.608    6.9073  127.376 16.661  99.220  27.754  28.15550       32.37088 
1 1 1 -6  -6  27 o 473.776 37.990  291.484   43.089  0.0000    0.0000  291.484   43.089  ?       ?       473.776 37.990  0.000000       37.98953 
1 1 1 -6  -6  28 o 105.538 15.508  13.917    3.8335  15.239    4.6039  10.929    6.9226  109.949 17.964  92.517  28.333  17.43182       33.54746 
1 1 1 -6  -6  29 o 146.426 18.943  26.949    6.5395  27.034    8.4263  26.821    10.370  144.631 25.038  141.789 31.147  2.841141       39.96328 
1 1 1 -6  -6  30 o 158.524 25.102  32.603    9.2873  32.603    9.2873  0.0000    0.0000  158.524 25.102  ?       ?       0.000000       25.10206 
1 1 1 -6  -6  31 o 112.686 15.938  16.008    4.2152  17.500    4.7458  10.434    9.1735  117.510 17.241  91.902  32.776  25.60875       37.03414 
1 1 1 -6  -6  32 o 192.346 20.842  47.480    9.5238  46.425    12.532  48.922    14.653  185.314 28.958  186.946 33.706  -1.632263      44.43695 
1 1 1 -6  -6  33 f 234.279 31.325  76.036    17.274  -37.1241  95.845  79.835    17.562  131.474 66.192  240.449 30.971  -108.9748      73.07897 
1 1 1 -6  -6  34 o 97.102  27.663  13.195    6.7979  10.459    8.2089  19.166    12.127  88.278  31.050  112.534 37.807  -24.25578      48.92355 
1 1 1 -6  -5  1  o 712.221 26.954  620.375   46.262  658.386   65.699  582.991   65.154  729.403 37.434  685.278 39.550  44.12512       54.45631 
1 1 1 -6  -5  2  o 933.751 34.050  1073.36   76.630  1178.68   117.988 996.527   100.778 967.264 50.703  891.859 46.970  75.40485       69.11558 
1 1 1 -6  -5  3  o 729.977 47.714  669.321   83.628  669.321   83.628  0.0000    0.0000  729.977 47.714  ?       ?       0.000000       47.71439 
1 1 1 -6  -5  4  o 736.028 25.592  661.763   45.406  662.388   59.902  660.919   69.615  733.107 33.937  729.557 39.674  3.550110       52.20821 
1 1 1 -6  -5  5  o 455.235 23.941  253.291   26.220  173.958   36.996  333.354   37.166  371.932 41.931  520.787 29.683  -148.8551      51.37391 
1 1 1 -6  -5  6  o 563.547 31.747  391.525   43.019  0.0000    0.0000  391.525   43.019  ?       ?       563.547 31.747  0.000000       31.74741 
1 1 1 -6  -5  7  o 256.164 12.920  79.670    7.9647  67.694    12.575  87.692    10.292  234.612 22.476  268.395 15.956  -33.78223      27.56375 
1 1 1 -6  -5  8  o 335.419 16.248  136.895   13.118  131.614   20.771  140.400   16.920  326.696 26.564  338.850 20.783  -12.15427      33.72791 
1 1 1 -6  -5  9  o 490.995 25.945  296.584   30.646  267.709   43.983  323.829   42.723  460.488 39.958  509.288 34.960  -48.79971      53.09241 
1 1 1 -6  -5  10 o 197.426 22.040  48.204    10.326  48.204    10.326  0.0000    0.0000  197.426 22.040  ?       ?       0.000000       22.03996 
1 1 1 -6  -5  11 f 304.892 12.438  112.854   9.1364  137.426   11.645  73.508    14.736  336.195 14.380  243.450 25.447  92.74486       29.22897 
1 1 1 -6  -5  12 o 339.563 15.467  140.296   12.647  141.650   16.356  138.284   19.943  340.302 19.996  335.030 24.833  5.272095       31.88294 
1 1 1 -6  -5  13 o 596.048 34.267  441.065   49.102  0.0000    0.0000  441.065   49.102  ?       ?       596.048 34.267  0.000000       34.26691 
1 1 1 -6  -5  14 o 548.362 28.745  369.257   37.922  335.023   54.663  401.019   52.652  516.229 44.288  567.704 38.647  -51.47565      58.77913 
1 1 1 -6  -5  15 o 559.702 20.263  380.876   27.335  364.330   39.471  396.127   37.894  545.030 30.114  569.071 27.665  -24.04150      40.89224 
1 1 1 -6  -5  16 o 523.932 43.467  341.152   54.487  341.152   54.487  0.0000    0.0000  523.932 43.467  ?       ?       0.000000       43.46695 
1 1 1 -6  -5  17 o 391.366 19.032  186.079   17.928  161.009   28.952  201.672   22.833  361.433 33.563  406.835 23.345  -45.40186      40.88356 
1 1 1 -6  -5  18 o 357.199 17.900  154.978   15.387  147.932   20.508  164.054   23.275  347.997 24.567  366.217 26.504  -18.22009      36.13885 
1 1 1 -6  -5  19 o 202.250 16.830  49.901    8.1431  0.0000    0.0000  49.901    8.1431  ?       ?       202.250 16.830  0.000000       16.82959 
1 1 1 -6  -5  20 o 381.300 28.818  178.671   26.332  43.633    115.631 186.056   27.043  255.501 108.264 389.102 28.996  -133.6015      112.0797 
1 1 1 -6  -5  21 o 286.627 15.603  99.867    10.757  95.849    19.841  101.539   12.801  278.153 30.022  288.625 18.468  -10.47223      35.24704 
1 1 1 -6  -5  22 o 222.114 17.631  60.272    9.3769  56.439    13.457  63.890    13.073  213.200 26.731  227.573 24.164  -14.37381      36.03350 
1 1 1 -6  -5  23 o 266.143 30.144  88.248    19.028  88.248    19.028  0.0000    0.0000  266.143 30.144  ?       ?       0.000000       30.14407 
1 1 1 -6  -5  24 f 673.419 36.599  568.598   59.279  470.717   80.853  682.367   87.169  597.145 56.766  726.460 50.007  -129.3152      75.65070 
1 1 1 -6  -5  25 o 291.567 18.844  104.261   13.194  103.346   21.226  104.837   16.843  286.425 31.200  290.904 24.201  -4.479462      39.48552 
1 1 1 -6  -5  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -5  27 o 341.043 21.251  144.120   17.410  148.970   29.477  141.522   21.575  338.417 36.664  335.378 26.871  3.039459       45.45694 
1 1 1 -6  -5  28 o 463.721 22.793  268.602   25.439  289.611   45.902  259.289   30.562  464.275 41.386  451.622 28.171  12.65237       50.06357 
1 1 1 -6  -5  29 o 225.455 27.683  65.608    14.752  65.608    14.752  0.0000    0.0000  225.455 27.683  ?       ?       0.000000       27.68280 
1 1 1 -6  -5  30 o 187.535 17.233  43.898    7.7151  45.632    10.628  41.965    11.218  188.484 23.891  179.322 26.727  9.162216       35.84871 
1 1 1 -6  -5  31 o 110.411 17.483  15.521    4.5052  17.951    6.4241  13.169    6.3198  116.749 23.604  99.150  26.063  17.59943       35.16332 
1 1 1 -6  -5  32 o 98.128  35.595  12.562    10.872  0.0000    0.0000  12.562    10.872  ?       ?       98.128  35.595  0.000000       35.59523 
1 1 1 -6  -5  33 o 118.138 23.542  18.686    6.4785  18.109    7.8855  19.885    11.364  113.903 28.694  116.134 36.424  -2.230751      46.36877 
1 1 1 -6  -5  34 o 202.565 15.330  51.680    7.4412  49.253    9.0313  56.809    13.131  195.320 19.409  203.721 27.392  -8.401001      33.57122 
1 1 1 -6  -4  1  o 532.784 21.078  345.443   27.058  334.371   38.567  356.175   37.972  521.784 30.752  539.004 29.290  -17.22015      42.46901 
1 1 1 -6  -4  2  o 390.479 19.599  185.560   18.417  185.560   18.417  0.0000    0.0000  390.479 19.599  ?       ?       0.000000       19.59912 
1 1 1 -6  -4  3  o 468.825 19.074  267.202   21.544  263.282   30.634  271.037   30.303  463.613 27.493  470.587 26.784  -6.974182      38.38241 
1 1 1 -6  -4  4  o 429.362 25.734  225.578   26.553  161.520   33.795  328.922   42.925  359.483 39.595  516.166 34.647  -156.6830      52.61364 
1 1 1 -6  -4  5  o 543.200 25.457  360.645   33.292  0.0000    0.0000  360.645   33.292  ?       ?       543.200 25.457  0.000000       25.45696 
1 1 1 -6  -4  6  o 352.478 19.904  151.456   16.869  131.794   24.178  170.106   23.547  326.351 31.061  372.292 26.369  -45.94067      40.74436 
1 1 1 -6  -4  7  o 495.115 20.739  298.778   24.735  288.427   35.547  308.496   34.441  483.721 30.596  500.976 28.594  -17.25415      41.87781 
1 1 1 -6  -4  8  o 185.183 10.835  41.636    4.8228  40.155    5.9581  44.450    8.2132  181.529 13.696  190.418 18.083  -8.889053      22.68403 
1 1 1 -6  -4  9  o 159.698 12.447  31.083    4.7611  31.083    4.7611  0.0000    0.0000  159.698 12.447  ?       ?       0.000000       12.44709 
1 1 1 -6  -4  10 o 201.888 10.201  49.455    4.9558  53.080    6.1233  42.574    8.4376  208.951 12.191  186.000 19.059  22.95091       22.62491 
1 1 1 -6  -4  11 o 396.437 16.739  191.450   15.985  172.264   21.975  213.012   23.295  374.058 24.468  416.487 23.260  -42.42990      33.75971 
1 1 1 -6  -4  12 o 323.316 17.464  127.502   13.581  0.0000    0.0000  127.502   13.581  ?       ?       323.316 17.464  0.000000       17.46375 
1 1 1 -6  -4  13 o 189.598 11.545  43.678    5.2596  44.007    6.4999  43.054    8.9516  189.988 14.275  186.985 20.147  3.003006       24.69185 
1 1 1 -6  -4  14 o 209.333 12.137  53.210    6.1076  49.610    11.091  54.777    7.3170  200.454 23.354  212.156 14.370  -11.70239      27.42145 
1 1 1 -6  -4  15 o 674.555 42.679  565.536   69.147  565.536   69.147  0.0000    0.0000  674.555 42.679  ?       ?       0.000000       42.67865 
1 1 1 -6  -4  16 o 296.663 17.650  107.008   12.584  116.462   15.349  87.617    21.982  309.136 20.684  265.237 35.195  43.89902       40.82364 
1 1 1 -6  -4  17 o 628.291 22.273  479.745   33.731  456.349   49.064  500.715   46.450  610.172 33.434  640.119 30.141  -29.94672      45.01514 
1 1 1 -6  -4  18 o 580.592 27.104  411.294   37.886  366.857   55.483  450.117   51.860  543.942 42.589  605.125 35.656  -61.18286      55.54459 
1 1 1 -6  -4  19 o 563.452 40.713  393.625   55.009  0.0000    0.0000  393.625   55.009  ?       ?       563.452 40.713  0.000000       40.71297 
1 1 1 -6  -4  20 o 316.713 14.258  121.702   10.874  117.094   16.817  125.012   14.254  309.432 22.668  320.449 18.504  -11.01685      29.26159 
1 1 1 -6  -4  21 o 549.754 26.813  370.121   35.480  379.467   59.690  365.015   44.121  549.471 45.401  543.667 33.782  5.803955       56.59015 
1 1 1 -6  -4  22 o 319.208 22.619  124.814   17.318  124.814   17.318  0.0000    0.0000  319.208 22.619  ?       ?       0.000000       22.61906 
1 1 1 -6  -4  23 o 243.717 14.573  72.298    8.5357  77.789    16.427  70.267    9.9904  250.259 27.649  239.836 17.372  10.42278       32.65293 
1 1 1 -6  -4  24 o 218.991 17.384  58.736    9.1155  53.718    13.570  62.862    12.306  206.988 27.861  225.442 22.928  -18.45396      36.08245 
1 1 1 -6  -4  25 o 96.078  25.839  11.792    6.1231  0.0000    0.0000  11.792    6.1231  ?       ?       96.078  25.839  0.000000       25.83920 
1 1 1 -6  -4  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -4  27 o 84.120  18.252  9.0170    3.5999  7.8466    4.1093  12.879    7.4651  78.380  21.206  99.930  29.150  -21.54946      36.04734 
1 1 1 -6  -4  28 o 240.445 28.351  74.263    16.142  74.263    16.142  0.0000    0.0000  240.445 28.351  ?       ?       0.000000       28.35110 
1 1 1 -6  -4  29 o 370.063 16.000  168.836   14.261  159.986   22.397  174.871   18.494  353.930 26.401  374.116 20.555  -20.18597      33.45947 
1 1 1 -6  -4  30 o 129.780 17.861  21.276    5.4478  16.589    7.2600  27.316    8.2419  111.440 27.222  144.871 24.433  -33.43044      36.57875 
1 1 1 -6  -4  31 o 122.500 26.200  20.096    7.5139  0.0000    0.0000  20.096    7.5139  ?       ?       122.500 26.200  0.000000       26.19985 
1 1 1 -6  -4  32 o 104.014 17.990  13.941    4.3541  20.225    6.1282  7.5354    6.1875  124.467 21.150  77.744  26.984  46.72338       34.28489 
1 1 1 -6  -4  33 o 63.892  21.973  4.9777    4.0991  3.3104    4.7414  9.9118    8.1562  59.435  23.079  87.140  30.923  -27.70438      38.58625 
1 1 1 -6  -4  34 o 125.007 27.557  21.828    8.0924  21.828    8.0924  0.0000    0.0000  125.007 27.557  ?       ?       0.000000       27.55720 
1 1 1 -6  -3  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -3  2  o 427.663 17.515  222.098   18.045  219.843   25.694  224.292   25.350  424.135 25.206  428.542 24.606  -4.407257      35.22472 
1 1 1 -6  -3  3  o 328.007 14.417  130.508   11.389  100.836   14.943  171.633   17.592  287.253 21.708  375.560 19.469  -88.30630      29.15895 
1 1 1 -6  -3  4  o 480.409 27.460  282.575   31.716  0.0000    0.0000  282.575   31.716  ?       ?       480.409 27.460  0.000000       27.45988 
1 1 1 -6  -3  5  o 382.585 16.242  177.721   14.968  170.107   21.436  184.964   20.908  373.006 23.930  389.326 22.339  -16.31949      32.73647 
1 1 1 -6  -3  6  o 279.999 11.367  94.993    7.6678  87.037    12.335  100.004   9.7889  267.026 19.264  287.009 14.171  -19.98303      23.91477 
1 1 1 -6  -3  7  o 128.100 7.5054  19.896    2.3110  20.432    3.2132  19.322    3.3261  129.564 10.359  125.900 11.055  3.664078       15.14975 
1 1 1 -6  -3  8  o 167.308 12.656  34.090    5.0740  34.090    5.0740  0.0000    0.0000  167.308 12.656  ?       ?       0.000000       12.65565 
1 1 1 -6  -3  9  o 504.041 22.938  310.998   27.840  391.487   40.247  237.152   38.550  563.073 29.712  435.010 37.060  128.0638       47.49939 
1 1 1 -6  -3  10 o 70.983  14.276  6.3304    2.3616  6.0579    3.4343  6.5748    3.2528  69.574  19.609  72.136  18.569  -2.562660      27.00540 
1 1 1 -6  -3  11 o 193.941 12.920  45.802    6.0149  0.0000    0.0000  45.802    6.0149  ?       ?       193.941 12.920  0.000000       12.92007 
1 1 1 -6  -3  12 o 270.332 11.137  88.634    7.2530  86.573    10.827  90.312    9.7687  266.338 16.926  272.379 14.912  -6.040619      22.55814 
1 1 1 -6  -3  13 o 352.429 13.176  150.690   11.191  139.728   16.513  159.999   15.218  338.159 20.321  362.495 17.441  -24.33563      26.77869 
1 1 1 -6  -3  14 o 55.619  15.910  3.8374    2.2441  4.2956    3.0650  3.3081    3.2947  59.936  18.933  55.809  19.668  4.127140       27.29961 
1 1 1 -6  -3  15 o 698.026 54.353  615.166   90.874  615.166   90.874  0.0000    0.0000  698.026 54.353  ?       ?       0.000000       54.35259 
1 1 1 -6  -3  16 o 251.329 17.167  76.865    10.354  83.365    15.571  71.712    13.863  260.666 25.051  241.749 24.072  18.91685       34.74247 
1 1 1 -6  -3  17 o 447.830 20.175  243.666   21.757  228.747   33.158  254.946   28.832  431.723 32.041  457.095 26.237  -25.37213      41.41283 
1 1 1 -6  -3  18 o 67.827  21.969  5.4054    4.1074  0.0000    0.0000  5.4054    4.1074  ?       ?       67.827  21.969  0.000000       21.96905 
1 1 1 -6  -3  19 o 1041.37 42.275  1343.17   106.062 1301.97   150.930 1383.37   149.076 1010.50 62.168  1044.12 59.384  -33.61859      85.97295 
1 1 1 -6  -3  20 o 372.984 19.943  169.441   17.893  155.132   30.487  176.959   22.099  353.158 36.272  380.407 24.188  -27.24841      43.59763 
1 1 1 -6  -3  21 o 260.563 28.578  84.064    17.682  84.064    17.682  0.0000    0.0000  260.563 28.578  ?       ?       0.000000       28.57772 
1 1 1 -6  -3  22 o 454.483 20.012  251.794   21.904  239.156   30.302  265.623   31.699  440.649 28.639  464.560 28.399  -23.91077      40.33252 
1 1 1 -6  -3  23 o 484.974 22.949  288.062   26.794  273.024   47.317  295.160   32.508  463.984 42.720  489.357 27.628  -25.37289      50.87537 
1 1 1 -6  -3  24 o 150.089 23.058  28.226    8.0882  0.0000    0.0000  28.226    8.0882  ?       ?       150.089 23.058  0.000000       23.05780 
1 1 1 -6  -3  25 o 280.042 13.422  95.508    9.0477  95.284    14.185  95.662    11.748  277.866 21.307  279.410 17.504  -1.543549      27.57485 
1 1 1 -6  -3  26 o 544.149 30.501  373.402   39.909  378.227   61.054  369.802   52.736  531.241 48.126  532.122 41.375  -0.8815308     63.46625 
1 1 1 -6  -3  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -3  28 o 385.723 21.656  185.809   20.086  196.076   37.233  181.595   23.854  380.348 41.205  378.351 26.278  1.996704       48.87125 
1 1 1 -6  -3  29 o 159.379 13.571  31.328    5.1722  30.235    9.2020  31.833    6.2534  152.432 25.933  159.889 16.434  -7.457169      30.70161 
1 1 1 -6  -3  30 o 264.184 20.714  88.166    13.106  0.0000    0.0000  88.166    13.106  ?       ?       264.184 20.714  0.000000       20.71392 
1 1 1 -6  -3  31 o 38.385  17.305  -1.5422   3.3887  -0.9941   4.1830  -2.5886   5.7801  44.623  19.728  49.580  22.453  -4.956791      29.88857 
1 1 1 -6  -3  32 o 206.616 16.772  53.762    8.2945  60.233    14.017  50.275    10.289  211.268 28.185  196.862 22.026  14.40674       35.77071 
1 1 1 -6  -3  33 f 43.417  20.425  -5.0789   5.4946  -5.0789   5.4946  0.0000    0.0000  43.417  20.425  ?       ?       0.000000       20.42506 
1 1 1 -6  -2  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -2  2  o 593.380 21.416  428.228   30.630  346.567   43.337  509.743   43.298  530.618 34.008  645.851 27.834  -115.2327      43.94640 
1 1 1 -6  -2  3  o 340.153 25.621  141.718   20.885  0.0000    0.0000  141.718   20.885  ?       ?       340.153 25.621  0.000000       25.62084 
1 1 1 -6  -2  4  o 256.092 15.588  79.734    9.5921  0.0000    0.0000  79.734    9.5921  ?       ?       256.092 15.588  0.000000       15.58829 
1 1 1 -6  -2  5  o 461.479 15.375  258.272   17.106  254.930   24.315  261.547   24.070  457.350 22.087  463.362 21.576  -6.011108      30.87620 
1 1 1 -6  -2  6  o 23.915  10.146  0.0106    1.0177  1.0033    1.5046  -0.8267   1.3818  34.479  13.099  24.150  10.953  10.32860       17.07505 
1 1 1 -6  -2  7  o 503.594 36.864  315.078   44.508  315.078   44.508  0.0000    0.0000  503.594 36.864  ?       ?       0.000000       36.86376 
1 1 1 -6  -2  8  o 212.596 9.1347  54.750    4.6775  75.346    7.6862  42.636    5.8947  249.099 12.824  187.158 13.129  61.94075       18.35293 
1 1 1 -6  -2  9  o 204.961 11.030  50.999    5.4376  43.555    8.6668  55.831    6.9831  188.173 19.353  214.180 13.575  -26.00731      23.63912 
1 1 1 -6  -2  10 o 708.865 34.035  625.630   58.076  0.0000    0.0000  625.630   58.076  ?       ?       708.865 34.035  0.000000       34.03460 
1 1 1 -6  -2  11 o 414.137 17.666  209.074   17.623  208.790   26.017  209.314   23.955  411.420 26.332  412.636 24.152  -1.215729      35.73077 
1 1 1 -6  -2  12 o 225.663 12.184  61.868    6.6133  65.353    11.464  60.131    8.0962  230.572 20.819  222.063 15.193  8.509125       25.77302 
1 1 1 -6  -2  13 o 552.076 22.262  372.197   29.611  391.221   43.113  355.209   40.739  562.683 31.867  536.179 31.612  26.50409       44.88698 
1 1 1 -6  -2  14 o 491.274 29.192  296.323   34.468  296.323   34.468  0.0000    0.0000  491.274 29.192  ?       ?       0.000000       29.19250 
1 1 1 -6  -2  15 o 402.033 16.547  196.128   16.026  191.094   26.948  198.883   19.935  394.814 28.462  404.293 20.490  -9.479004      35.07079 
1 1 1 -6  -2  16 o 338.613 15.214  139.047   12.406  130.908   22.098  142.793   14.991  326.647 28.300  342.820 18.178  -16.17355      33.63560 
1 1 1 -6  -2  17 o 735.783 38.414  665.966   68.000  0.0000    0.0000  665.966   68.000  ?       ?       735.783 38.414  0.000000       38.41352 
1 1 1 -6  -2  18 o 750.622 35.262  692.030   63.722  682.550   83.298  705.404   98.941  740.625 46.826  748.708 55.124  -8.083008      72.32796 
1 1 1 -6  -2  19 o 135.844 14.634  22.600    4.7236  22.212    7.2194  22.890    6.2462  133.245 23.290  135.964 19.594  -2.718597      30.43558 
1 1 1 -6  -2  20 o 551.903 31.080  374.470   41.244  374.470   41.244  0.0000    0.0000  551.903 31.080  ?       ?       0.000000       31.07984 
1 1 1 -6  -2  21 o 729.221 29.746  653.091   52.258  608.912   74.949  694.886   72.900  696.547 44.807  746.788 40.587  -50.24048      60.45636 
1 1 1 -6  -2  22 o 371.798 18.596  168.469   16.639  151.534   28.896  176.869   20.351  348.359 34.824  380.203 22.268  -31.84357      41.33551 
1 1 1 -6  -2  23 o 482.022 28.602  287.164   33.135  0.0000    0.0000  287.164   33.135  ?       ?       482.022 28.602  0.000000       28.60207 
1 1 1 -6  -2  24 o 101.121 13.501  12.630    3.2137  15.814    4.5640  9.4991    4.5261  112.656 17.336  86.403  21.724  26.25257       27.79274 
1 1 1 -6  -2  25 o 111.216 16.823  15.423    4.3761  15.161    6.6525  15.622    5.8102  108.572 25.769  110.766 22.496  -2.193542      34.20639 
1 1 1 -6  -2  26 o 513.530 35.061  338.341   43.208  337.983   56.811  338.832   66.547  501.203 47.518  490.939 57.217  10.26459       74.37584 
1 1 1 -6  -2  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -2  28 o 163.592 17.382  33.338    6.7600  36.289    9.4853  30.293    9.6365  168.523 23.991  152.537 27.164  15.98659       36.24099 
1 1 1 -6  -2  29 o 83.478  25.226  8.9871    5.5126  0.0000    0.0000  8.9871    5.5126  ?       ?       83.478  25.226  0.000000       25.22650 
1 1 1 -6  -2  30 o 191.197 11.028  44.813    5.0688  48.028    7.7561  42.417    6.6967  196.134 16.534  184.745 15.147  11.38922       22.42337 
1 1 1 -6  -2  31 o 183.855 16.908  42.530    7.4211  53.008    11.646  35.366    9.6292  201.241 24.473  163.543 25.196  37.69856       35.12517 
1 1 1 -6  -2  32 o 47.259  20.628  -0.4215   4.4419  -0.4215   4.4419  0.0000    0.0000  47.259  20.628  ?       ?       0.000000       20.62786 
1 1 1 -6  -2  33 o 130.464 18.044  21.933    5.5314  17.874    8.1924  25.333    7.4986  112.055 29.778  137.628 23.405  -25.57251      37.87514 
1 1 1 -6  -1  1  o 673.796 23.075  552.521   37.480  473.640   52.991  631.484   53.019  620.277 35.535  718.207 30.648  -97.93005      46.92586 
1 1 1 -6  -1  2  o 733.349 28.144  657.007   49.735  404.434   76.221  844.287   65.634  564.334 56.713  829.727 32.830  -265.3922      65.52948 
1 1 1 -6  -1  3  o 124.937 8.7156  18.953    2.6124  0.0000    0.0000  18.953    2.6124  ?       ?       124.937 8.7156  0.000000       8.715634 
1 1 1 -6  -1  4  o 246.516 12.360  73.700    7.3324  69.580    9.2472  80.678    12.034  239.107 16.113  257.097 19.534  -17.98952      25.32249 
1 1 1 -6  -1  5  o 320.478 13.331  124.524   10.292  118.206   14.634  130.706   14.477  311.427 19.563  327.719 18.371  -16.29111      26.83673 
1 1 1 -6  -1  6  o 251.423 13.220  76.733    7.9965  76.733    7.9965  0.0000    0.0000  251.423 13.220  ?       ?       0.000000       13.22041 
1 1 1 -6  -1  7  o 190.661 8.2870  44.018    3.8054  48.740    5.3563  39.206    5.4074  200.411 11.114  179.528 12.555  20.88271       16.76756 
1 1 1 -6  -1  8  o 631.542 21.397  486.512   32.577  499.677   46.216  473.512   45.926  636.804 30.147  619.595 30.799  17.20880       43.09741 
1 1 1 -6  -1  9  o 434.945 33.098  235.612   34.494  0.0000    0.0000  235.612   34.494  ?       ?       434.945 33.098  0.000000       33.09822 
1 1 1 -6  -1  10 o 332.153 19.384  134.896   15.477  135.401   35.378  134.777   17.211  323.304 46.676  331.492 21.623  -8.187988      51.44127 
1 1 1 -6  -1  11 o 332.268 14.161  134.182   11.333  128.143   16.704  139.334   15.428  323.240 21.528  337.691 19.001  -14.45050      28.71337 
1 1 1 -6  -1  12 o 295.206 11.550  105.675   8.2158  98.878    11.975  111.719   11.292  284.687 17.509  303.006 15.488  -18.31946      23.37575 
1 1 1 -6  -1  13 o 249.543 24.373  76.701    14.497  76.701    14.497  0.0000    0.0000  249.543 24.373  ?       ?       0.000000       24.37326 
1 1 1 -6  -1  14 o 378.776 21.046  174.850   19.170  174.429   28.166  175.213   26.166  376.168 31.297  377.586 28.925  -1.417206      42.61633 
1 1 1 -6  -1  15 o 307.377 14.453  114.590   10.695  109.209   16.770  118.279   13.885  298.886 23.428  311.829 18.527  -12.94354      29.86863 
1 1 1 -6  -1  16 o 883.679 48.009  969.190   102.039 0.0000    0.0000  969.190   102.039 ?       ?       883.679 48.009  0.000000       48.00933 
1 1 1 -6  -1  17 o 625.065 25.087  475.744   37.781  482.695   58.964  470.903   49.210  625.750 39.228  619.919 33.000  5.831482       51.26217 
1 1 1 -6  -1  18 o 449.617 20.310  245.812   21.990  237.816   33.646  251.773   29.053  439.882 31.899  453.874 26.631  -13.99213      41.55438 
1 1 1 -6  -1  19 o 308.034 21.227  115.832   15.689  111.180   20.161  122.975   24.982  300.476 28.119  314.936 33.363  -14.45932      43.63240 
1 1 1 -6  -1  20 o 601.953 31.762  445.807   45.996  433.590   53.975  478.210   87.901  591.221 38.016  608.869 60.603  -17.64783      71.53941 
1 1 1 -6  -1  21 f 356.671 20.026  155.186   17.175  158.063   25.142  152.668   23.517  357.852 29.360  352.031 27.899  5.821014       40.50119 
1 1 1 -6  -1  22 o 105.811 17.692  13.968    4.3601  21.394    6.6626  8.4054    5.7662  130.736 21.882  83.105  25.929  47.63074       33.92804 
1 1 1 -6  -1  23 o 190.012 16.860  44.254    7.6540  -8.1533   31.336  47.579    7.8930  119.395 53.317  197.093 16.746  -77.69814      55.88546 
1 1 1 -6  -1  24 o 368.295 18.878  166.137   16.730  146.868   27.329  177.685   21.157  340.849 33.649  379.536 23.201  -38.68683      40.87210 
1 1 1 -6  -1  25 o 362.393 20.103  161.659   17.519  165.627   25.874  158.300   23.807  362.692 29.812  355.407 27.971  7.285095       40.87926 
1 1 1 -6  -1  26 o 136.537 24.997  23.889    7.9362  23.889    7.9362  0.0000    0.0000  136.537 24.997  ?       ?       0.000000       24.99691 
1 1 1 -6  -1  27 o 132.172 28.821  22.961    8.9368  24.341    46.726  22.909    9.1049  158.118 67.957  131.857 29.356  26.26012       74.02699 
1 1 1 -6  -1  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  -1  29 o 304.211 26.193  119.261   19.050  182.701   123.336 117.710   19.281  218.550 100.747 301.820 26.738  -83.26979      104.2349 
1 1 1 -6  -1  30 o 344.655 16.426  147.856   13.628  153.044   20.560  143.790   18.202  344.030 24.923  335.393 22.611  8.636780       33.65133 
1 1 1 -6  -1  31 o 105.617 20.527  14.592    5.0454  -17.4108  96.719  14.679    5.0523  140.096 69.945  105.953 20.493  34.14311       72.88494 
1 1 1 -6  -1  32 o 193.133 18.423  47.611    8.4862  51.269    9.9995  38.195    16.044  198.802 21.159  156.079 41.760  42.72272       46.81446 
1 1 1 -6  -1  33 o 138.602 16.889  24.539    5.5347  30.106    10.725  22.518    6.4615  144.887 31.558  130.690 21.205  14.19774       38.02053 
1 1 1 -6  0   1  o 369.199 14.436  165.240   12.842  107.631   19.772  207.276   16.890  295.800 28.021  413.256 16.965  -117.4560      32.75641 
1 1 1 -6  0   2  o 491.391 35.390  297.807   41.704  0.0000    0.0000  297.807   41.704  ?       ?       491.391 35.390  0.000000       35.39039 
1 1 1 -6  0   3  o 443.351 17.768  238.682   18.979  242.436   26.883  234.953   26.798  445.530 25.095  438.512 25.422  7.018829       35.72169 
1 1 1 -6  0   4  o 107.827 9.0232  14.149    2.3274  13.205    4.0840  14.603    2.8323  103.035 17.011  109.360 10.871  -6.325325      20.18839 
1 1 1 -6  0   5  o 575.798 32.212  407.789   44.600  407.789   44.600  0.0000    0.0000  575.798 32.212  ?       ?       0.000000       32.21195 
1 1 1 -6  0   6  o 238.518 17.010  69.352    9.7310  68.698    11.873  70.692    16.985  236.780 20.987  238.374 30.190  -1.594574      36.76767 
1 1 1 -6  0   7  o 209.621 9.5018  53.240    4.7961  52.028    6.8079  54.435    6.7578  206.793 13.714  211.592 13.296  -4.798462      19.10136 
1 1 1 -6  0   8  o 271.239 11.221  89.200    7.3320  94.365    12.702  86.619    8.9791  277.875 19.049  266.952 13.981  10.92319       23.62877 
1 1 1 -6  0   9  o 467.611 34.828  273.151   39.036  0.0000    0.0000  273.151   39.036  ?       ?       467.611 34.828  0.000000       34.82827 
1 1 1 -6  0   10 o 240.908 15.078  70.741    8.7255  67.582    12.806  73.479    11.921  233.939 22.970  244.588 20.373  -10.64822      30.70297 
1 1 1 -6  0   11 o 126.324 8.8055  19.392    2.6686  22.860    3.6889  15.586    3.8653  136.944 11.257  112.414 14.586  24.53014       18.42487 
1 1 1 -6  0   12 o 324.991 21.721  129.314   16.945  129.314   16.945  0.0000    0.0000  324.991 21.721  ?       ?       0.000000       21.72099 
1 1 1 -6  0   13 o 148.213 10.045  26.683    3.5732  23.929    5.1256  29.287    4.9838  139.674 15.459  154.948 13.456  -15.27437      20.49484 
1 1 1 -6  0   14 o 979.644 41.143  1186.78   97.091  1120.84   137.700 1251.97   136.920 938.634 61.097  995.296 57.223  -56.66187      83.70977 
1 1 1 -6  0   15 o 1135.16 64.742  1634.35   176.694 0.0000    0.0000  1634.35   176.694 ?       ?       1135.16 64.742  0.000000       64.74240 
1 1 1 -6  0   16 f 130.880 11.922  20.880    3.7259  19.739    7.0957  21.315    4.3780  125.373 24.321  132.013 13.947  -6.639832      28.03591 
1 1 1 -6  0   17 o 547.354 20.840  364.024   27.489  341.741   36.658  392.651   41.550  528.722 28.827  566.433 30.496  -37.71161      41.96474 
1 1 1 -6  0   18 o 106.149 13.418  13.850    3.3619  14.139    4.9352  13.600    4.5922  106.232 19.976  104.301 18.934  1.930336       27.52339 
1 1 1 -6  0   19 o 218.214 17.549  58.117    9.1675  58.117    9.1675  0.0000    0.0000  218.214 17.549  ?       ?       0.000000       17.54943 
1 1 1 -6  0   20 o 217.365 11.131  57.303    5.8217  64.302    9.7343  53.406    7.2639  229.516 17.704  209.473 14.452  20.04286       22.85411 
1 1 1 -6  0   21 o 828.767 30.654  845.516   61.228  852.594   95.278  840.537   79.913  820.576 48.308  820.448 40.470  0.1287231      63.01940 
1 1 1 -6  0   22 o 750.117 38.938  705.169   70.273  0.0000    0.0000  705.169   70.273  ?       ?       750.117 38.938  0.000000       38.93781 
1 1 1 -6  0   23 o 136.002 15.152  22.752    4.8907  21.111    9.2316  23.392    5.7664  128.032 30.334  137.452 17.794  -9.419617      35.16821 
1 1 1 -6  0   24 o 179.048 15.997  39.364    6.8421  46.201    11.822  35.919    8.3902  191.589 26.248  169.930 20.890  21.65926       33.54614 
1 1 1 -6  0   25 o 337.171 36.063  146.600   28.900  146.600   28.900  0.0000    0.0000  337.171 36.063  ?       ?       0.000000       36.06267 
1 1 1 -6  0   26 o 174.830 13.582  37.496    5.6879  38.319    8.0849  36.689    8.0036  175.317 19.427  171.428 19.696  3.889740       27.66502 
1 1 1 -6  0   27 o 284.287 17.200  99.834    11.750  82.140    22.203  106.717   13.848  246.801 38.521  292.935 19.696  -46.13455      43.26438 
1 1 1 -6  0   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  0   29 o 182.729 16.149  41.606    7.0510  53.467    12.748  36.378    8.4635  202.261 26.763  168.848 21.230  33.41318       34.16106 
1 1 1 -6  0   30 o 134.583 13.674  22.548    4.3814  26.276    7.4575  20.583    5.4143  142.026 22.498  127.059 18.167  14.96695       28.91730 
1 1 1 -6  0   31 o 129.305 33.788  24.014    10.663  24.014    10.663  0.0000    0.0000  129.305 33.788  ?       ?       0.000000       33.78799 
1 1 1 -6  0   32 o 76.967  22.109  7.8936    4.3247  15.243    8.0004  4.8595    5.1404  103.748 30.152  65.874  24.380  37.87409       38.77550 
1 1 1 -6  1   1  o 840.257 46.347  878.921   93.655  0.0000    0.0000  878.921   93.655  ?       ?       840.257 46.347  0.000000       46.34704 
1 1 1 -6  1   2  o 414.387 18.505  208.654   18.466  209.875   23.478  206.674   29.901  414.761 23.543  410.129 30.415  4.631317       38.46266 
1 1 1 -6  1   3  o 215.592 9.7713  56.297    5.0727  57.017    7.2305  55.599    7.1185  216.597 13.901  213.881 13.861  2.715942       19.63013 
1 1 1 -6  1   4  o 192.072 10.999  44.758    5.0792  44.758    5.0792  0.0000    0.0000  192.072 10.999  ?       ?       0.000000       10.99934 
1 1 1 -6  1   5  o 229.271 20.207  64.351    11.070  64.351    11.070  0.0000    0.0000  229.271 20.207  ?       ?       0.000000       20.20670 
1 1 1 -6  1   6  o 80.835  8.9530  7.9953    1.7180  10.558    2.4677  5.5850    2.3932  92.744  11.251  66.567  15.223  26.17747       18.92958 
1 1 1 -6  1   7  o 502.841 25.667  310.009   31.056  297.902   44.026  322.000   43.814  488.592 37.613  508.798 35.899  -20.20615      51.99485 
1 1 1 -6  1   8  o 386.635 29.244  185.033   27.095  0.0000    0.0000  185.033   27.095  ?       ?       386.635 29.244  0.000000       29.24388 
1 1 1 -6  1   9  o 339.864 15.880  140.611   12.993  139.198   16.644  142.817   20.792  337.197 20.543  340.302 25.492  -3.105133      32.73929 
1 1 1 -6  1   10 o 325.518 13.531  128.714   10.611  132.910   15.337  124.861   14.695  329.728 19.352  319.599 19.133  10.12930       27.21374 
1 1 1 -6  1   11 o 524.579 38.028  344.688   47.833  344.688   47.833  0.0000    0.0000  524.579 38.028  ?       ?       0.000000       38.02753 
1 1 1 -6  1   12 o 103.918 9.0081  13.153    2.2377  15.278    3.7539  11.981    2.7870  111.390 14.288  98.785  11.927  12.60472       18.61152 
1 1 1 -6  1   13 o 404.869 19.369  199.422   18.877  194.067   24.350  207.486   29.883  398.253 25.459  410.710 30.352  -12.45703      39.61611 
1 1 1 -6  1   14 o 401.076 24.628  196.332   23.732  0.0000    0.0000  196.332   23.732  ?       ?       401.076 24.628  0.000000       24.62790 
1 1 1 -6  1   15 o 425.514 20.994  220.137   21.500  225.488   27.880  212.286   33.773  429.672 27.013  415.426 33.971  14.24582       43.40189 
1 1 1 -6  1   16 o 411.925 19.329  206.120   19.169  212.602   32.069  202.517   23.911  416.094 32.173  407.537 24.414  8.557037       40.38801 
1 1 1 -6  1   17 o 582.735 23.622  413.422   33.164  425.759   47.454  401.644   46.368  588.876 33.517  571.839 33.736  17.03680       47.55540 
1 1 1 -6  1   18 o 515.591 25.778  324.725   31.985  324.725   31.985  0.0000    0.0000  515.591 25.778  ?       ?       0.000000       25.77780 
1 1 1 -6  1   19 o 299.026 14.381  108.540   10.352  104.203   16.474  111.369   13.307  291.589 23.604  302.390 18.313  -10.80133      29.87493 
1 1 1 -6  1   20 f 115.311 15.851  16.422    4.2961  13.541    6.2964  18.930    5.8764  103.292 25.423  123.156 20.483  -19.86414      32.64838 
1 1 1 -6  1   21 o 431.853 32.576  231.372   33.713  0.0000    0.0000  231.372   33.713  ?       ?       431.853 32.576  0.000000       32.57591 
1 1 1 -6  1   22 o 239.763 16.431  70.199    9.4535  59.968    14.264  78.214    12.624  219.116 27.573  252.282 20.915  -33.16519      34.60809 
1 1 1 -6  1   23 o 664.442 27.339  546.775   43.761  542.637   54.316  554.431   73.877  657.132 34.356  653.070 47.175  4.062012       58.35917 
1 1 1 -6  1   24 o 160.124 20.532  31.955    7.7547  31.955    7.7547  0.0000    0.0000  160.124 20.532  ?       ?       0.000000       20.53180 
1 1 1 -6  1   25 o 218.583 11.080  58.171    5.8278  68.069    10.352  53.578    7.0515  234.820 18.407  209.202 14.043  25.61783       23.15183 
1 1 1 -6  1   26 o 387.048 19.454  185.439   18.120  160.406   33.063  196.186   21.662  346.143 40.319  396.352 22.734  -50.20908      46.28612 
1 1 1 -6  1   27 o 59.144  21.390  3.7012    3.9224  0.0000    0.0000  3.7012    3.9224  ?       ?       59.144  21.390  0.000000       21.39019 
1 1 1 -6  1   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  1   29 o 568.232 35.522  441.582   48.487  443.253   59.346  438.226   84.092  550.228 45.070  481.886 74.698  68.34204       87.24180 
1 1 1 -6  1   30 o 292.112 34.190  118.471   23.656  118.471   23.656  0.0000    0.0000  292.112 34.190  ?       ?       0.000000       34.18975 
1 1 1 -6  1   31 o 112.268 17.494  16.187    4.5872  22.690    8.4941  13.510    5.4504  128.142 28.221  100.371 22.988  27.77091       36.39889 
1 1 1 -6  1   32 o 126.814 18.174  20.740    5.4052  19.227    9.6355  21.435    6.5292  114.841 33.005  127.135 22.073  -12.29388      39.70535 
1 1 1 -6  2   1  o 481.360 17.658  281.256   20.486  289.737   31.627  275.125   26.890  486.788 27.018  475.058 23.519  11.72925       35.82047 
1 1 1 -6  2   2  o 188.546 12.965  43.215    5.8657  41.856    8.3308  44.552    8.2604  184.794 18.941  190.825 18.148  -6.031281      26.23213 
1 1 1 -6  2   3  o 482.738 17.422  282.914   20.271  287.151   26.654  277.102   31.220  485.363 22.810  475.777 27.294  9.585480       35.57100 
1 1 1 -6  2   4  o 420.184 20.392  215.000   20.625  215.000   20.625  0.0000    0.0000  420.184 20.392  ?       ?       0.000000       20.39239 
1 1 1 -6  2   5  o 593.090 18.865  427.612   26.977  461.520   35.530  381.455   41.454  614.867 23.981  556.790 30.961  58.07617       39.16217 
1 1 1 -6  2   6  o 96.443  11.792  11.424    2.6885  11.698    3.8957  11.175    3.7151  96.727  17.318  94.554  16.894  2.172913       24.19387 
1 1 1 -6  2   7  o 585.389 27.960  421.649   39.401  0.0000    0.0000  421.649   39.401  ?       ?       585.389 27.960  0.000000       27.96046 
1 1 1 -6  2   8  o 524.853 20.768  336.529   26.263  339.848   37.219  333.237   37.065  524.281 29.524  519.067 29.702  5.213989       41.87897 
1 1 1 -6  2   9  o 383.904 15.890  179.350   14.695  178.775   20.884  179.914   20.682  381.679 22.768  382.978 22.467  -1.299255      31.98633 
1 1 1 -6  2   10 o 334.455 19.903  136.768   15.998  136.768   15.998  0.0000    0.0000  334.455 19.903  ?       ?       0.000000       19.90305 
1 1 1 -6  2   11 o 554.359 32.668  380.213   43.527  378.341   53.318  383.953   75.368  549.447 40.479  543.040 58.405  6.406372       71.06075 
1 1 1 -6  2   12 o 596.238 29.008  435.961   41.631  441.223   59.259  430.833   58.498  595.008 41.513  587.945 41.479  7.062927       58.68397 
1 1 1 -6  2   13 o 340.913 13.866  140.875   11.389  145.092   19.849  138.805   13.905  344.589 24.009  338.031 17.095  6.557831       29.47325 
1 1 1 -6  2   14 o 319.156 25.093  124.564   19.179  0.0000    0.0000  124.564   19.179  ?       ?       319.156 25.093  0.000000       25.09324 
1 1 1 -6  2   15 o 477.361 18.583  276.495   21.375  287.708   30.614  265.828   29.858  485.740 26.202  466.777 26.606  18.96390       37.34195 
1 1 1 -6  2   16 o 601.841 24.041  440.867   34.861  434.304   49.824  447.162   48.795  594.646 34.858  603.775 33.607  -9.129395      48.42071 
1 1 1 -6  2   17 o 129.307 25.258  21.043    7.6019  21.043    7.6019  0.0000    0.0000  129.307 25.258  ?       ?       0.000000       25.25756 
1 1 1 -6  2   18 o 375.739 14.835  171.247   13.431  175.034   18.249  166.772   19.839  379.134 20.009  369.654 22.334  9.480255       29.98610 
1 1 1 -6  2   19 o 552.594 25.234  373.298   33.576  362.490   55.283  379.615   42.264  538.184 42.903  555.274 31.658  -17.08954      53.31895 
1 1 1 -6  2   20 o 540.091 38.501  363.857   49.872  0.0000    0.0000  363.857   49.872  ?       ?       540.091 38.501  0.000000       38.50080 
1 1 1 -6  2   21 o 604.948 28.252  450.840   41.147  447.881   53.746  455.030   63.959  598.468 37.385  598.936 44.552  -0.4683838     58.15921 
1 1 1 -6  2   22 o 107.617 13.979  14.291    3.5461  8.6040    8.3358  15.548    3.9184  88.518  31.276  112.179 14.831  -23.66102      34.61437 
1 1 1 -6  2   23 o 404.828 39.977  210.839   38.562  210.839   38.562  0.0000    0.0000  404.828 39.977  ?       ?       0.000000       39.97667 
1 1 1 -6  2   24 o 363.334 19.357  162.418   16.918  160.588   23.724  164.312   24.133  357.789 27.680  361.858 27.838  -4.069031      39.25758 
1 1 1 -6  2   25 o 359.838 21.355  160.732   18.468  159.870   29.331  161.298   23.773  350.859 35.097  357.107 27.793  -6.247498      44.76870 
1 1 1 -6  2   26 o 77.364  18.348  7.6714    3.3747  0.0000    0.0000  7.6714    3.3747  ?       ?       77.364  18.348  0.000000       18.34799 
1 1 1 -6  2   27 o 236.213 17.112  69.219    9.6923  81.195    16.946  63.396    11.816  250.238 28.561  223.980 22.140  26.25822       36.13750 
1 1 1 -6  2   28 o 169.755 30.171  38.569    11.912  40.488    38.374  38.364    12.531  158.824 64.349  168.304 32.009  -9.480225      71.87047 
1 1 1 -6  2   29 o 136.093 21.544  23.993    6.8430  23.993    6.8430  0.0000    0.0000  136.093 21.544  ?       ?       0.000000       21.54374 
1 1 1 -6  2   30 o 191.127 12.815  45.206    5.8790  50.982    11.996  43.380    6.7444  195.995 25.992  186.317 15.124  9.678650       30.07218 
1 1 1 -6  2   31 o 73.156  20.968  7.0671    3.8941  5.3636    7.2215  7.7655    4.6239  72.773  28.419  76.542  23.098  -3.768730      36.62183 
1 1 1 -6  3   1  o 573.676 24.866  401.480   34.357  385.735   55.270  411.396   43.862  557.143 41.386  578.910 31.502  -21.76733      52.01133 
1 1 1 -6  3   2  o 361.397 14.663  158.416   12.767  143.435   18.023  173.500   18.086  342.819 21.891  377.503 19.915  -34.68350      29.59466 
1 1 1 -6  3   3  o 226.461 14.839  62.383    8.0684  62.383    8.0684  0.0000    0.0000  226.461 14.839  ?       ?       0.000000       14.83925 
1 1 1 -6  3   4  o 357.921 13.552  155.341   11.689  201.916   15.456  93.102    17.867  407.837 15.727  274.694 27.303  133.1431       31.50825 
1 1 1 -6  3   5  o 282.119 13.776  96.644    9.3545  98.819    11.782  92.935    15.386  284.818 17.215  275.102 23.388  9.715942       29.04065 
1 1 1 -6  3   6  o 454.764 25.909  253.983   28.328  0.0000    0.0000  253.983   28.328  ?       ?       454.764 25.909  0.000000       25.90853 
1 1 1 -6  3   7  o 377.404 15.433  173.197   14.032  182.570   19.911  163.949   19.778  386.209 21.439  365.659 22.514  20.55005       31.08847 
1 1 1 -6  3   8  o 215.714 16.392  56.870    8.4727  52.518    10.323  65.855    14.832  206.408 21.007  229.917 27.250  -23.50903      34.40770 
1 1 1 -6  3   9  o 331.163 13.471  133.177   10.747  137.206   13.249  125.425   18.378  335.666 16.399  319.274 24.018  16.39136       29.08302 
1 1 1 -6  3   10 o 156.880 11.591  29.954    4.3592  29.954    4.3592  0.0000    0.0000  156.880 11.591  ?       ?       0.000000       11.59138 
1 1 1 -6  3   11 o 207.134 8.6545  51.948    4.3183  53.593    6.2008  50.398    6.0173  210.079 12.280  203.697 12.293  6.382446       17.37558 
1 1 1 -6  3   12 o 210.979 11.159  53.973    5.6636  49.617    8.0157  58.317    8.0036  201.682 16.609  218.922 15.238  -17.24020      22.54053 
1 1 1 -6  3   13 o 62.026  24.461  2.6049    5.3950  0.0000    0.0000  2.6049    5.3950  ?       ?       62.026  24.461  0.000000       24.46069 
1 1 1 -6  3   14 o 1213.26 53.175  1833.23   155.378 1823.82   200.052 1847.56   246.679 1197.23 69.511  1188.50 86.564  8.730347       111.0190 
1 1 1 -6  3   15 o 346.057 12.125  144.970   10.114  150.784   14.587  139.588   14.036  352.440 17.196  339.070 17.202  13.36966       24.32299 
1 1 1 -6  3   16 o 385.045 22.255  180.664   20.600  180.664   20.600  0.0000    0.0000  385.045 22.255  ?       ?       0.000000       22.25509 
1 1 1 -6  3   17 o 748.655 33.449  688.674   60.304  687.491   97.030  689.417   76.975  737.195 54.913  744.826 42.990  -7.631287      69.73929 
1 1 1 -6  3   18 o 761.961 29.746  711.695   54.614  716.629   66.692  701.651   95.153  761.740 36.370  744.172 53.316  17.56873       64.53974 
1 1 1 -6  3   19 o 62.922  22.752  4.0055    4.4375  0.0000    0.0000  4.0055    4.4375  ?       ?       62.922  22.752  0.000000       22.75208 
1 1 1 -6  3   20 o 228.678 15.106  63.701    8.2932  58.941    11.685  68.531    11.772  218.700 22.450  236.296 20.849  -17.59668      30.63763 
1 1 1 -6  3   21 o 292.388 15.528  104.133   10.922  101.379   19.384  105.414   13.220  285.467 28.507  293.588 18.750  -8.120819      34.12011 
1 1 1 -6  3   22 o 197.503 17.224  47.892    8.1306  47.892    8.1306  0.0000    0.0000  197.503 17.224  ?       ?       0.000000       17.22377 
1 1 1 -6  3   23 o 613.924 23.427  465.522   34.659  455.341   54.267  472.536   45.043  596.395 37.886  613.748 30.494  -17.35315      48.63345 
1 1 1 -6  3   24 o 296.049 15.770  107.389   11.231  109.730   15.155  104.537   16.725  297.498 21.241  289.214 24.175  8.283539       32.18069 
1 1 1 -6  3   25 o 64.900  21.370  5.0294    3.8789  0.0000    0.0000  5.0294    3.8789  ?       ?       64.900  21.370  0.000000       21.37045 
1 1 1 -6  3   26 o 126.431 12.536  19.695    3.7761  19.659    6.5946  19.712    4.6060  123.549 22.954  125.826 15.489  -2.276443      27.69093 
1 1 1 -6  3   27 o 260.337 13.502  83.288    8.4574  88.244    13.385  79.994    10.911  264.676 21.123  253.410 17.951  11.26637       27.72040 
1 1 1 -6  3   28 o 211.071 70.991  88.625    42.757  88.625    42.757  0.0000    0.0000  211.071 70.991  ?       ?       0.000000       70.99128 
1 1 1 -6  3   29 o 261.262 32.398  93.498    19.997  0.0000    0.0000  93.498    19.997  ?       ?       261.262 32.398  0.000000       32.39816 
1 1 1 -6  3   30 f 120.237 16.792  18.429    4.7415  10.146    9.2476  21.384    5.5227  89.560  32.776  129.096 18.226  -39.53644      37.50291 
1 1 1 -6  3   31 o 252.140 22.616  83.114    13.621  0.0000    0.0000  83.114    13.621  ?       ?       252.140 22.616  0.000000       22.61627 
1 1 1 -6  4   1  o 538.751 21.198  353.286   27.518  358.968   33.180  340.766   49.254  542.098 25.423  523.887 39.228  18.21100       46.74536 
1 1 1 -6  4   2  o 224.720 15.594  61.485    8.4077  61.485    8.4077  0.0000    0.0000  224.720 15.594  ?       ?       0.000000       15.59400 
1 1 1 -6  4   3  o 494.029 20.850  297.325   24.812  403.103   35.266  193.635   34.916  574.133 25.506  394.267 37.119  179.8658       45.03782 
1 1 1 -6  4   4  o 194.942 8.8193  46.034    4.1399  47.923    6.5397  44.771    5.3480  198.428 13.736  191.996 11.592  6.431747       17.97355 
1 1 1 -6  4   5  o 483.191 35.341  290.677   40.941  0.0000    0.0000  290.677   40.941  ?       ?       483.191 35.341  0.000000       35.34093 
1 1 1 -6  4   6  o 331.134 13.991  133.208   11.160  129.244   15.814  137.140   15.751  325.026 20.254  334.991 19.561  -9.964691      28.15783 
1 1 1 -6  4   7  o 496.809 18.190  300.783   21.781  295.874   28.639  307.517   33.545  490.939 24.238  499.170 27.947  -8.231201      36.99310 
1 1 1 -6  4   8  o 113.163 11.661  15.672    3.1404  14.270    4.0108  17.892    5.0486  107.249 15.977  119.989 17.981  -12.73944      24.05378 
1 1 1 -6  4   9  o 336.315 17.080  137.740   13.823  137.740   13.823  0.0000    0.0000  336.315 17.080  ?       ?       0.000000       17.08021 
1 1 1 -6  4   10 o 458.353 18.048  255.470   19.932  266.958   28.295  244.153   28.083  466.962 25.192  446.260 26.181  20.70279       36.33261 
1 1 1 -6  4   11 o 521.730 20.652  331.102   25.961  337.266   36.796  324.992   36.634  524.603 29.168  514.824 29.599  9.778564       41.55572 
1 1 1 -6  4   12 o 667.432 45.744  553.436   73.263  0.0000    0.0000  553.436   73.263  ?       ?       667.432 45.744  0.000000       45.74356 
1 1 1 -6  4   13 o 450.069 18.142  245.763   19.672  238.098   27.918  253.321   27.724  441.744 26.297  455.873 25.289  -14.12897      36.48375 
1 1 1 -6  4   14 o 146.222 8.9447  25.928    3.1425  24.259    4.5646  27.431    4.3328  140.975 13.579  150.149 12.054  -9.173172      18.15757 
1 1 1 -6  4   15 o 1048.51 59.382  1386.49   149.702 1386.49   149.702 0.0000    0.0000  1048.51 59.382  ?       ?       0.000000       59.38196 
1 1 1 -6  4   16 o 280.939 14.227  95.778    9.6181  93.027    12.436  99.872    15.172  276.322 18.753  285.847 22.158  -9.525818      29.02882 
1 1 1 -6  4   17 o 307.548 15.097  114.843   11.175  119.168   18.847  112.498   13.878  311.703 25.261  303.864 19.013  7.839325       31.61706 
1 1 1 -6  4   18 o 531.595 30.350  347.528   38.789  0.0000    0.0000  347.528   38.789  ?       ?       531.595 30.350  0.000000       30.34991 
1 1 1 -6  4   19 o 720.961 34.292  643.252   59.516  600.956   76.769  706.970   94.224  689.824 46.366  743.636 52.827  -53.81195      70.28844 
1 1 1 -6  4   20 o 230.883 11.814  64.728    6.5633  55.922    13.385  67.516    7.5308  211.852 26.767  235.634 13.292  -23.78232      29.88590 
1 1 1 -6  4   21 o 262.743 14.482  84.102    9.1505  84.487    10.528  82.912    18.504  262.956 16.669  256.925 30.422  6.030945       34.68923 
1 1 1 -6  4   22 o 74.995  22.807  6.9600    4.4959  4.5839    6.2674  9.4789    6.4530  70.794  26.772  87.650  27.442  -16.85632      38.33774 
1 1 1 -6  4   23 o 305.606 17.764  114.698   13.050  100.865   17.810  130.734   19.176  283.605 26.312  323.836 24.715  -40.23047      36.09875 
1 1 1 -6  4   24 o 294.758 18.536  107.271   13.124  0.0000    0.0000  107.271   13.124  ?       ?       294.758 18.536  0.000000       18.53648 
1 1 1 -6  4   25 o 245.365 16.395  74.262    9.6559  75.134    15.699  73.731    12.246  242.342 27.307  242.798 21.101  -0.4562225     34.51031 
1 1 1 -6  4   26 o 170.590 15.162  36.021    6.1795  32.699    11.216  37.469    7.4046  156.692 30.748  173.163 17.973  -16.47086      35.61576 
1 1 1 -6  4   27 o 110.073 15.194  15.201    3.9301  10.367    9.1616  16.292    4.3508  92.113  32.765  113.706 16.316  -21.59282      36.60282 
1 1 1 -6  4   28 o 132.533 29.789  24.040    9.2990  15.090    30.681  24.946    9.7580  124.403 54.258  134.614 30.707  -10.21116      62.34494 
1 1 1 -6  4   29 o 156.087 24.615  32.228    8.9687  0.0000    0.0000  32.228    8.9687  ?       ?       156.087 24.615  0.000000       24.61494 
1 1 1 -6  4   30 o 38.859  17.343  -1.0975   3.3108  0.0000    0.0000  -1.0975   3.3108  ?       ?       38.859  17.343  0.000000       17.34322 
1 1 1 -6  5   1  o 316.742 25.685  123.215   19.472  123.215   19.472  0.0000    0.0000  316.742 25.685  ?       ?       0.000000       25.68458 
1 1 1 -6  5   2  o 474.911 17.723  274.157   20.285  305.899   24.399  203.100   36.505  501.177 20.206  403.395 37.928  97.78220       42.97511 
1 1 1 -6  5   3  o 318.684 11.423  123.062   8.7742  124.181   12.418  121.946   12.399  319.529 16.150  316.615 16.276  2.914215       22.92862 
1 1 1 -6  5   4  o 216.297 12.741  56.867    6.6236  0.0000    0.0000  56.867    6.6236  ?       ?       216.297 12.741  0.000000       12.74058 
1 1 1 -6  5   5  o 316.154 13.248  121.366   10.090  129.118   14.251  113.574   14.288  325.282 18.219  304.759 19.521  20.52322       26.70259 
1 1 1 -6  5   6  f 81.616  9.9035  8.1779    1.9115  8.3715    2.6606  7.9713    2.7481  81.958  13.945  79.789  14.812  2.169243       20.34340 
1 1 1 -6  5   7  o 99.089  13.766  12.131    3.2044  5.8690    4.4696  18.753    4.5964  70.475  22.924  123.286 15.806  -52.81025      27.84499 
1 1 1 -6  5   8  o 124.872 11.796  19.046    3.5141  19.046    3.5141  0.0000    0.0000  124.872 11.796  ?       ?       0.000000       11.79647 
1 1 1 -6  5   9  o 345.924 16.057  145.432   13.373  137.471   21.889  150.173   16.892  334.129 27.375  350.880 20.024  -16.75049      33.91683 
1 1 1 -6  5   10 o 91.247  11.331  10.223    2.4424  8.7850    3.2866  11.997    3.6501  83.653  16.857  98.272  15.930  -14.61888      23.19292 
1 1 1 -6  5   11 o 880.415 94.326  1043.40   197.371 0.0000    0.0000  1043.40   197.371 ?       ?       880.415 94.326  0.000000       94.32576 
1 1 1 -6  5   12 o 470.196 17.464  268.102   19.790  283.754   26.059  246.774   30.418  483.045 22.406  449.398 28.178  33.64706       36.00033 
1 1 1 -6  5   13 o 554.684 18.744  373.176   25.065  381.656   35.492  364.739   35.402  559.670 26.341  546.990 26.890  12.67963       37.64233 
1 1 1 -6  5   14 o 569.533 39.387  400.276   53.822  400.276   53.822  0.0000    0.0000  569.533 39.387  ?       ?       0.000000       39.38657 
1 1 1 -6  5   15 o 300.885 14.746  109.853   10.679  112.839   13.594  105.040   17.259  304.500 18.581  292.823 24.642  11.67728       30.86211 
1 1 1 -6  5   16 o 317.915 15.493  122.717   11.856  121.015   15.080  125.471   19.183  315.097 19.926  319.995 25.030  -4.898254      31.99287 
1 1 1 -6  5   17 o 332.336 20.162  134.684   16.100  0.0000    0.0000  134.684   16.100  ?       ?       332.336 20.162  0.000000       20.16175 
1 1 1 -6  5   18 o 513.502 26.217  323.152   32.394  326.487   46.417  319.986   45.229  512.049 37.815  507.150 37.199  4.898773       53.04448 
1 1 1 -6  5   19 f 187.327 9.9171  42.569    4.4691  45.453    7.6862  41.096    5.4930  192.752 16.681  183.782 12.454  8.969543       20.81716 
1 1 1 -6  5   20 o 359.463 16.869  157.528   14.599  161.566   19.006  151.717   22.799  362.867 21.796  350.005 27.194  12.86142       34.85092 
1 1 1 -6  5   21 o 113.551 27.725  16.587    7.5334  16.587    7.5334  0.0000    0.0000  113.551 27.725  ?       ?       0.000000       27.72491 
1 1 1 -6  5   22 o 508.099 23.035  319.050   28.183  325.700   36.783  309.595   43.857  509.269 30.051  491.426 37.243  17.84314       47.85482 
1 1 1 -6  5   23 o 198.532 14.265  48.311    6.7918  61.991    15.197  44.897    7.5923  220.175 29.317  190.819 16.647  29.35658       33.71344 
1 1 1 -6  5   24 o 398.535 21.208  197.508   20.332  179.427   34.246  207.350   25.266  367.135 39.245  405.460 25.948  -38.32480      47.04782 
1 1 1 -6  5   25 o 44.946  18.403  0.9452    3.1786  0.9797    6.8399  0.9357    3.5898  62.527  26.405  47.241  19.473  15.28519       32.80906 
1 1 1 -6  5   26 o 122.715 16.747  18.930    4.8321  27.930    7.4251  12.318    6.3642  147.889 21.419  96.540  26.503  51.34920       34.07660 
1 1 1 -6  5   27 o 107.954 22.391  15.272    5.6442  16.338    7.7218  14.049    8.2705  109.741 28.792  101.937 30.919  7.803955       42.24853 
1 1 1 -6  5   28 o 254.236 31.953  88.267    19.180  72.341    38.715  93.446    22.080  187.580 67.283  257.272 36.579  -69.69136      76.58361 
1 1 1 -6  5   29 o 74.583  24.739  7.1177    5.1952  0.0000    0.0000  7.1177    5.1952  ?       ?       74.583  24.739  0.000000       24.73911 
1 1 1 -6  6   1  o 189.313 15.448  43.744    6.9990  89.294    16.126  33.172    7.7689  269.242 25.097  163.954 20.044  105.2877       32.11888 
1 1 1 -6  6   2  o 347.314 13.835  146.415   11.577  134.354   15.141  163.393   17.964  331.858 18.978  365.784 20.424  -33.92609      27.87966 
1 1 1 -6  6   3  o 245.465 16.752  73.534    9.8677  0.0000    0.0000  73.534    9.8677  ?       ?       245.465 16.752  0.000000       16.75156 
1 1 1 -6  6   4  o 213.197 14.330  55.380    7.3330  62.169    15.467  53.412    8.3285  222.844 29.471  209.015 16.642  13.82915       33.84538 
1 1 1 -6  6   5  o 249.687 9.9089  75.556    5.9612  68.261    8.3291  83.217    8.5356  236.729 14.645  261.623 13.560  -24.89372      19.95897 
1 1 1 -6  6   6  o 601.403 26.478  444.552   38.351  443.260   49.004  446.594   61.604  597.013 34.142  594.055 43.250  2.957764       55.10217 
1 1 1 -6  6   7  f 481.558 27.504  285.255   31.843  285.255   31.843  0.0000    0.0000  481.558 27.504  ?       ?       0.000000       27.50379 
1 1 1 -6  6   8  o 137.894 10.314  23.124    3.4089  23.303    4.7149  22.928    4.9343  137.951 14.367  136.706 15.208  1.245682       20.92106 
1 1 1 -6  6   9  o 592.313 23.530  427.557   33.580  427.797   47.516  427.319   47.464  589.618 33.519  589.293 33.500  0.3244019      47.38909 
1 1 1 -6  6   10 o 73.653  20.442  6.7745    3.7629  0.0000    0.0000  6.7745    3.7629  ?       ?       73.653  20.442  0.000000       20.44157 
1 1 1 -6  6   11 o 756.944 29.369  698.926   53.568  690.585   75.791  707.253   75.722  748.303 42.123  757.516 41.564  -9.213257      59.17677 
1 1 1 -6  6   12 o 75.926  14.217  7.1993    2.5102  6.9204    3.3525  7.5552    3.7870  74.155  18.725  77.515  20.077  -3.360596      27.45435 
1 1 1 -6  6   13 o 424.155 24.802  219.385   25.287  216.124   30.531  226.507   45.125  419.934 30.319  426.357 44.493  -6.422546      53.84167 
1 1 1 -6  6   14 o 201.392 15.365  49.387    7.4144  49.387    7.4144  0.0000    0.0000  201.392 15.365  ?       ?       0.000000       15.36540 
1 1 1 -6  6   15 o 188.593 11.689  43.181    5.2961  46.895    6.7265  37.123    8.5905  196.304 14.291  173.600 20.918  22.70369       25.33367 
1 1 1 -6  6   16 o 311.370 20.443  118.292   15.282  113.692   26.625  120.552   18.663  301.477 37.382  313.554 24.857  -12.07693      44.89195 
1 1 1 -6  6   17 o 544.822 32.345  366.152   42.353  0.0000    0.0000  366.152   42.353  ?       ?       544.822 32.345  0.000000       32.34495 
1 1 1 -6  6   18 o 126.064 17.551  19.670    5.1971  22.295    6.3838  14.511    8.9493  133.842 20.400  107.725 32.048  26.11727       37.99013 
1 1 1 -6  6   19 o 74.730  15.710  7.0362    2.7443  4.8312    3.9857  9.0237    3.7841  64.782  21.673  84.427  19.023  -19.64468      28.83748 
1 1 1 -6  6   20 o 295.092 25.535  108.030   18.013  108.030   18.013  0.0000    0.0000  295.092 25.535  ?       ?       0.000000       25.53452 
1 1 1 -6  6   21 o 68.126  17.845  5.8773    2.9695  6.0206    4.9287  5.7956    3.7205  71.871  24.102  68.474  20.731  3.396896       31.79149 
1 1 1 -6  6   22 o 476.687 21.238  280.664   24.380  248.904   34.836  311.152   34.131  441.884 32.890  497.484 28.538  -55.60062      43.54502 
1 1 1 -6  6   23 o 195.325 14.897  46.901    6.9720  0.0000    0.0000  46.901    6.9720  ?       ?       195.325 14.897  0.000000       14.89743 
1 1 1 -6  6   24 o 142.798 13.999  25.167    4.7641  26.995    7.8273  24.092    6.0044  145.373 23.072  138.580 18.401  6.793167       29.51151 
1 1 1 -6  6   25 o 129.502 12.927  20.709    3.9876  28.766    8.5103  18.443    4.5137  149.172 24.479  121.453 15.765  27.71870       29.11641 
1 1 1 -6  6   26 o 63.482  25.750  2.6455    6.1529  2.6455    6.1529  0.0000    0.0000  63.482  25.750  ?       ?       0.000000       25.74978 
1 1 1 -6  6   27 f 263.081 12.798  85.269    8.1042  95.942    17.333  82.283    9.1680  270.139 26.936  257.544 14.807  12.59467       30.73736 
1 1 1 -6  6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  6   29 o 53.892  20.815  2.6617    3.8411  3.8837    6.8950  2.1117    4.6254  68.125  27.392  55.219  22.352  12.90641       35.35432 
1 1 1 -6  7   1  o 393.788 16.252  188.625   15.418  199.987   21.839  177.335   21.770  404.114 22.473  380.119 23.842  23.99460       32.76398 
1 1 1 -6  7   2  o 729.500 24.596  652.176   43.256  674.272   61.188  630.102   61.158  736.466 34.510  711.139 35.737  25.32678       49.67939 
1 1 1 -6  7   3  o 671.987 32.685  560.356   52.867  0.0000    0.0000  560.356   52.867  ?       ?       671.987 32.685  0.000000       32.68497 
1 1 1 -6  7   4  o 365.995 17.444  163.231   15.369  162.021   25.096  163.957   19.442  361.666 28.984  365.770 22.120  -4.103943      36.46053 
1 1 1 -6  7   5  o 263.078 10.260  83.870    6.5039  86.133    9.1774  81.587    9.2185  266.122 14.337  258.918 14.809  7.203583       20.61238 
1 1 1 -6  7   6  o 756.807 42.883  718.910   78.031  718.910   78.031  0.0000    0.0000  756.807 42.883  ?       ?       0.000000       42.88275 
1 1 1 -6  7   7  o 417.191 16.890  211.456   16.977  226.005   24.049  197.004   23.969  430.116 23.246  401.135 24.872  28.98193       34.04419 
1 1 1 -6  7   8  o 45.308  16.155  2.1199    2.2285  3.7723    3.0584  0.2495    3.2539  57.263  18.981  43.409  18.265  13.85419       26.34204 
1 1 1 -6  7   9  o 706.293 40.613  615.733   68.960  0.0000    0.0000  615.733   68.960  ?       ?       706.293 40.613  0.000000       40.61309 
1 1 1 -6  7   10 o 215.720 12.315  56.444    6.3870  55.838    10.607  56.789    7.9999  213.594 20.834  216.085 15.436  -2.491089      25.92960 
1 1 1 -6  7   11 o 118.555 11.390  17.145    3.2200  20.334    4.4090  13.499    4.7138  128.854 14.420  103.877 19.512  24.97643       24.26254 
1 1 1 -6  7   12 o 419.276 19.312  213.512   19.496  190.899   30.259  229.562   25.493  394.208 32.071  434.004 24.428  -39.79553      40.31495 
1 1 1 -6  7   13 o 405.487 20.088  199.937   19.604  199.937   19.604  0.0000    0.0000  405.487 20.088  ?       ?       0.000000       20.08835 
1 1 1 -6  7   14 o 341.174 12.471  140.997   10.255  136.209   14.414  145.903   14.592  334.703 17.903  346.495 17.500  -11.79199      25.03581 
1 1 1 -6  7   15 o 273.706 12.702  90.846    8.3705  89.473    11.829  92.224    11.847  270.971 18.187  275.159 17.931  -4.187988      25.53985 
1 1 1 -6  7   16 o 365.868 22.178  163.526   19.497  0.0000    0.0000  163.526   19.497  ?       ?       365.868 22.178  0.000000       22.17767 
1 1 1 -6  7   17 o 175.685 10.212  37.460    4.3127  34.119    5.5768  42.431    6.8024  167.227 13.940  186.442 15.245  -19.21570      20.65796 
1 1 1 -6  7   18 o 804.045 31.398  800.091   60.831  800.844   86.186  799.343   85.870  794.112 45.140  793.477 45.011  0.6346436      63.74644 
1 1 1 -6  7   19 o 539.743 30.833  362.737   40.010  362.737   40.010  0.0000    0.0000  539.743 30.833  ?       ?       0.000000       30.83276 
1 1 1 -6  7   20 o 51.221  18.581  2.6502    2.9629  -0.2386   4.3911  5.0645    4.0144  48.534  20.846  65.728  21.745  -17.19432      30.12255 
1 1 1 -6  7   21 o 279.560 14.359  95.445    9.6585  99.155    12.541  90.038    15.141  283.917 18.396  268.873 23.564  15.04425       29.89396 
1 1 1 -6  7   22 o 413.572 24.632  213.952   24.483  0.0000    0.0000  213.952   24.483  ?       ?       413.572 24.632  0.000000       24.63219 
1 1 1 -6  7   23 o 62.323  18.094  4.8872    2.8825  4.9919    4.8026  4.8283    3.6038  67.082  23.736  63.304  20.584  3.778233       31.41826 
1 1 1 -6  7   24 o 135.610 14.518  22.795    4.6792  24.701    7.7358  21.695    5.8761  138.328 24.036  131.008 19.144  7.320190       30.72798 
1 1 1 -6  7   25 o 133.675 28.848  23.923    9.0364  23.923    9.0364  0.0000    0.0000  133.675 28.848  ?       ?       0.000000       28.84779 
1 1 1 -6  7   26 o 204.179 15.054  51.793    7.3684  52.971    11.362  50.938    9.6797  202.397 23.701  200.189 20.309  2.207764       31.21228 
1 1 1 -6  7   27 o 129.747 14.807  21.102    4.5553  28.755    11.210  19.588    4.9855  142.849 33.147  124.196 17.079  18.65370       37.28869 
1 1 1 -6  7   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  8   1  o 678.872 24.774  565.229   40.535  553.151   53.341  581.735   62.359  667.400 33.210  681.514 38.051  -14.11438      50.50532 
1 1 1 -6  8   2  o 285.673 24.974  100.700   17.051  0.0000    0.0000  100.700   17.051  ?       ?       285.673 24.974  0.000000       24.97382 
1 1 1 -6  8   3  o 582.190 21.583  414.053   30.283  422.958   39.843  401.870   46.602  585.969 28.247  568.536 34.109  17.43372       44.28661 
1 1 1 -6  8   4  o 636.285 28.243  497.891   43.277  491.884   55.314  507.371   69.488  628.511 36.612  632.987 45.781  -4.475281      58.62032 
1 1 1 -6  8   5  o 346.948 21.270  147.072   17.731  147.072   17.731  0.0000    0.0000  346.948 21.270  ?       ?       0.000000       21.27013 
1 1 1 -6  8   6  o 679.396 24.358  563.097   39.888  593.998   61.328  540.442   52.512  693.212 36.777  662.693 32.925  30.51935       49.36188 
1 1 1 -6  8   7  o 305.767 12.396  113.272   9.1315  113.925   11.958  112.357   14.143  306.251 16.231  303.724 19.390  2.526398       25.28642 
1 1 1 -6  8   8  o 437.691 33.032  235.384   34.647  0.0000    0.0000  235.384   34.647  ?       ?       437.691 33.032  0.000000       33.03201 
1 1 1 -6  8   9  o 128.428 10.755  20.073    3.3041  16.926    4.7665  22.984    4.5844  116.969 17.409  137.136 14.045  -20.16670      22.36783 
1 1 1 -6  8   10 o 460.259 18.550  257.006   20.570  270.912   29.170  243.251   29.012  471.494 25.724  446.473 27.042  25.02100       37.32255 
1 1 1 -6  8   11 o 283.851 12.968  97.639    8.8635  97.752    12.455  97.522    12.616  283.472 18.297  283.106 18.561  0.3660889      26.06331 
1 1 1 -6  8   12 o 767.427 36.681  724.068   67.765  724.068   67.765  0.0000    0.0000  767.427 36.681  ?       ?       0.000000       36.68136 
1 1 1 -6  8   13 o 472.670 19.308  271.501   21.986  256.434   31.107  286.541   31.080  457.579 28.297  484.162 26.692  -26.58215      38.90015 
1 1 1 -6  8   14 o 208.411 11.727  52.704    5.8767  52.508    7.9942  52.935    8.6687  207.549 16.079  208.223 17.403  -0.6746826     23.69436 
1 1 1 -6  8   15 o 946.429 57.250  1143.86   130.200 0.0000    0.0000  1143.86   130.200 ?       ?       946.429 57.250  0.000000       57.25047 
1 1 1 -6  8   16 o 454.270 23.796  252.480   26.006  245.409   36.900  259.458   36.657  444.531 34.657  457.591 33.412  -13.06024      48.13992 
1 1 1 -6  8   17 o 441.210 23.349  238.597   24.782  229.865   35.153  247.224   34.942  429.339 34.197  445.952 32.682  -16.61237      47.30235 
1 1 1 -6  8   18 o 408.233 25.375  205.627   24.885  205.627   24.885  0.0000    0.0000  408.233 25.375  ?       ?       0.000000       25.37501 
1 1 1 -6  8   19 o 251.225 16.289  77.199    9.8263  75.027    13.955  79.335    13.839  245.825 23.811  253.102 22.895  -7.276428      33.03274 
1 1 1 -6  8   20 o 516.709 24.244  330.914   30.159  313.692   38.618  357.837   48.285  498.068 32.290  527.417 38.179  -29.34964      50.00281 
1 1 1 -6  8   21 o 129.522 15.021  20.750    4.6100  0.0000    0.0000  20.750    4.6100  ?       ?       129.522 15.021  0.000000       15.02087 
1 1 1 -6  8   22 o 234.608 11.410  67.119    6.4433  64.033    8.6058  71.056    9.7201  228.100 15.724  239.994 16.884  -11.89429      23.07145 
1 1 1 -6  8   23 f 263.368 16.968  85.778    10.731  90.240    16.469  82.485    14.147  266.013 25.974  255.628 23.175  10.38437       34.81034 
1 1 1 -6  8   24 o 83.124  29.527  8.1129    7.4380  8.1129    7.4380  0.0000    0.0000  83.124  29.527  ?       ?       0.000000       29.52713 
1 1 1 -6  8   25 f 276.833 13.407  94.393    8.9335  121.042   13.969  75.949    11.621  310.723 18.708  245.336 19.787  65.38637       27.23076 
1 1 1 -6  8   26 o 53.816  20.492  2.7222    3.6873  7.1169    6.2458  0.3711    4.5683  76.816  27.079  50.240  21.412  26.57582       34.52165 
1 1 1 -6  8   27 o 198.270 36.936  56.931    17.030  0.0000    0.0000  56.931    17.030  ?       ?       198.270 36.936  0.000000       36.93642 
1 1 1 -6  9   1  o 404.587 20.429  199.946   19.890  0.0000    0.0000  199.946   19.890  ?       ?       404.587 20.429  0.000000       20.42947 
1 1 1 -6  9   2  f 457.474 20.722  255.438   22.827  260.464   29.009  247.265   36.993  460.459 26.203  445.708 34.650  14.75061       43.44264 
1 1 1 -6  9   3  o 227.751 10.704  62.889    5.8692  61.390    7.6573  65.024    9.1383  224.637 14.192  230.911 16.501  -6.273880      21.76448 
1 1 1 -6  9   4  o 454.510 34.354  255.662   37.417  255.662   37.417  0.0000    0.0000  454.510 34.354  ?       ?       0.000000       34.35403 
1 1 1 -6  9   5  o 1024.38 36.881  1293.00   91.060  1314.05   139.616 1277.41   120.128 1018.47 57.009  1010.06 49.412  8.412170       75.44273 
1 1 1 -6  9   6  o 368.651 17.579  165.042   15.601  165.536   19.732  164.220   25.478  368.534 22.282  365.831 29.087  2.703888       36.64072 
1 1 1 -6  9   7  o 771.098 37.830  730.464   70.209  791.766   142.693 710.883   80.647  782.590 76.500  758.245 44.247  24.34454       88.37503 
1 1 1 -6  9   8  o 532.016 30.479  345.923   38.983  0.0000    0.0000  345.923   38.983  ?       ?       532.016 30.479  0.000000       30.47868 
1 1 1 -6  9   9  o 496.318 20.254  299.061   24.218  316.181   34.339  282.119   34.161  509.038 28.051  480.453 29.594  28.58560       40.77570 
1 1 1 -6  9   10 o 169.291 11.438  34.802    4.6475  36.283    6.2944  33.027    6.8913  172.484 15.273  164.194 17.662  8.290009       23.34990 
1 1 1 -6  9   11 o 636.607 36.290  498.543   55.543  498.543   55.543  0.0000    0.0000  636.607 36.290  ?       ?       0.000000       36.28971 
1 1 1 -6  9   12 o 266.060 16.952  86.124    10.832  87.533    15.206  84.672    15.435  267.230 23.819  262.652 24.628  4.578522       34.26230 
1 1 1 -6  9   13 o 455.811 23.922  253.590   26.233  250.245   37.078  256.944   37.120  450.160 34.376  456.307 33.939  -6.146912      48.30714 
1 1 1 -6  9   14 o 225.469 23.711  62.596    12.714  0.0000    0.0000  62.596    12.714  ?       ?       225.469 23.711  0.000000       23.71127 
1 1 1 -6  9   15 o 688.428 27.155  580.912   45.043  581.846   63.702  579.979   63.700  683.648 38.754  682.512 38.819  1.135498       54.85279 
1 1 1 -6  9   16 o 222.791 11.900  60.278    6.3777  55.623    8.7606  65.526    9.3026  213.277 17.159  231.661 16.746  -18.38446      23.97610 
1 1 1 -6  9   17 o 739.120 42.653  694.717   75.788  694.717   75.788  0.0000    0.0000  739.120 42.653  ?       ?       0.000000       42.65349 
1 1 1 -6  9   18 o 761.746 33.824  728.537   62.048  707.664   99.245  741.932   79.502  725.505 57.122  759.208 43.558  -33.70392      71.83469 
1 1 1 -6  9   19 o 203.009 11.528  50.174    5.6267  45.791    7.9092  54.665    8.0063  192.887 17.163  211.166 15.820  -18.27908      23.34184 
1 1 1 -6  9   20 o 63.076  22.194  4.3697    4.1940  0.0000    0.0000  4.3697    4.1940  ?       ?       63.076  22.194  0.000000       22.19359 
1 1 1 -6  9   21 o 316.504 15.207  122.823   11.586  112.977   13.876  145.493   21.055  302.160 19.119  339.742 25.864  -37.58206      32.16359 
1 1 1 -6  9   22 o 203.097 15.998  50.956    7.7810  50.165    8.9059  53.508    15.994  200.707 18.591  200.494 34.274  0.2133789      38.99149 
1 1 1 -6  9   23 o 239.590 19.343  71.797    11.093  71.797    11.093  0.0000    0.0000  239.590 19.343  ?       ?       0.000000       19.34282 
1 1 1 -6  9   24 o 38.783  16.987  -0.5811   3.0350  4.2489    5.6317  -2.5579   3.6029  66.363  25.312  37.520  17.268  28.84229       30.64119 
1 1 1 -6  9   25 f 193.365 16.439  46.774    7.6013  45.292    11.424  47.951    10.183  185.414 26.254  193.070 22.253  -7.655731      34.41573 
1 1 1 -6  9   26 o 218.932 18.318  60.678    9.5933  0.0000    0.0000  60.678    9.5933  ?       ?       218.932 18.318  0.000000       18.31793 
1 1 1 -6  9   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  10  1  o 357.946 15.427  155.634   13.300  147.861   18.779  163.459   18.841  347.641 22.495  365.808 21.428  -18.16617      31.06738 
1 1 1 -6  10  2  o 283.278 13.427  97.375    9.1569  102.145   12.976  92.644    12.924  289.461 18.668  275.474 19.560  13.98688       27.03828 
1 1 1 -6  10  3  o 487.543 19.496  288.981   22.901  282.987   28.045  300.977   39.674  481.526 24.202  494.223 33.448  -12.69748      41.28560 
1 1 1 -6  10  4  o 284.036 25.062  98.910    17.010  98.910    17.010  0.0000    0.0000  284.036 25.062  ?       ?       0.000000       25.06249 
1 1 1 -6  10  5  o 493.418 19.863  295.660   23.613  283.103   42.293  301.346   28.462  479.296 36.832  497.509 23.765  -18.21301      43.83376 
1 1 1 -6  10  6  o 687.221 27.124  575.218   44.913  600.193   63.526  550.256   63.508  699.112 37.778  668.774 39.510  30.33801       54.66479 
1 1 1 -6  10  7  o 386.984 23.929  182.465   22.247  0.0000    0.0000  182.465   22.247  ?       ?       386.984 23.929  0.000000       23.92911 
1 1 1 -6  10  8  o 640.984 25.294  499.911   39.065  512.255   55.278  487.594   55.215  646.391 35.560  630.350 36.438  16.04132       50.91368 
1 1 1 -6  10  9  o 466.420 19.302  264.129   21.689  263.648   30.762  264.603   30.584  464.612 27.548  465.498 27.334  -0.8854980     38.80799 
1 1 1 -6  10  10 o 793.374 44.560  780.544   85.006  780.544   85.006  0.0000    0.0000  793.374 44.560  ?       ?       0.000000       44.55973 
1 1 1 -6  10  11 o 639.846 31.382  501.910   48.328  509.464   98.608  499.522   55.444  628.652 65.952  636.702 36.219  -8.049622      75.24270 
1 1 1 -6  10  12 o 207.713 12.154  52.371    6.0681  49.566    8.2311  55.711    8.9809  201.492 17.082  213.634 17.568  -12.14258      24.50334 
1 1 1 -6  10  13 o 519.933 38.394  335.878   47.854  0.0000    0.0000  335.878   47.854  ?       ?       519.933 38.394  0.000000       38.39419 
1 1 1 -6  10  14 o 312.727 18.856  119.262   14.170  119.864   19.934  118.646   20.146  311.940 26.726  310.236 27.172  1.704468       38.11332 
1 1 1 -6  10  15 o 495.835 20.520  300.063   24.511  302.673   34.657  297.451   34.670  495.263 29.113  490.856 29.391  4.406342       41.36900 
1 1 1 -6  10  16 o 208.529 14.474  53.040    7.2415  53.040    7.2415  0.0000    0.0000  208.529 14.474  ?       ?       0.000000       14.47383 
1 1 1 -6  10  17 o 354.463 17.490  153.549   14.921  146.475   18.857  165.397   24.402  344.705 22.787  364.534 27.940  -19.82932      36.05374 
1 1 1 -6  10  18 o 186.519 12.715  42.454    5.6912  47.502    7.1024  33.396    9.5131  196.939 15.052  162.594 25.037  34.34431       29.21333 
1 1 1 -6  10  19 o 242.544 19.058  72.667    11.070  0.0000    0.0000  72.667    11.070  ?       ?       242.544 19.058  0.000000       19.05750 
1 1 1 -6  10  20 o 231.092 13.884  65.395    7.7105  67.379    9.6982  61.985    12.712  233.676 17.314  221.803 24.128  11.87279       29.69733 
1 1 1 -6  10  21 o 158.668 11.699  30.825    4.4498  35.636    5.8951  24.454    6.7839  170.056 14.497  138.952 20.866  31.10350       25.40812 
1 1 1 -6  10  22 o 239.867 18.155  71.600    10.436  71.600    10.436  0.0000    0.0000  239.867 18.155  ?       ?       0.000000       18.15517 
1 1 1 -6  10  23 o 87.751  24.347  10.109    5.3390  10.648    6.3847  8.8570    9.7355  90.122  27.130  89.201  33.446  0.9214859      43.06584 
1 1 1 -6  10  24 o 105.385 17.949  14.208    4.4033  16.386    5.9560  11.582    6.5391  111.672 22.862  93.151  27.313  18.52132       35.61828 
1 1 1 -6  10  25 o 258.473 18.616  84.397    11.539  0.0000    0.0000  84.397    11.539  ?       ?       258.473 18.616  0.000000       18.61637 
1 1 1 -6  10  26 o 58.769  25.017  0.9536    6.2224  -2.6828   7.8029  7.3050    10.312  57.957  26.182  84.738  33.691  -26.78094      42.66803 
1 1 1 -6  11  1  o 503.890 20.678  308.851   25.101  314.596   35.512  303.115   35.485  506.669 29.155  497.167 29.699  9.502289       41.61760 
1 1 1 -6  11  2  o 275.995 13.468  92.379    8.9471  91.214    12.560  93.578    12.748  273.598 19.136  277.133 19.171  -3.535583      27.08760 
1 1 1 -6  11  3  o 700.353 39.383  604.247   66.321  604.247   66.321  0.0000    0.0000  700.353 39.383  ?       ?       0.000000       39.38283 
1 1 1 -6  11  4  o 745.937 32.073  679.998   57.625  701.110   73.811  647.044   92.215  754.668 40.662  719.811 53.446  34.85754       67.15573 
1 1 1 -6  11  5  o 401.795 16.741  195.745   16.203  194.448   22.848  197.057   22.983  399.556 23.793  402.240 23.773  -2.684052      33.63427 
1 1 1 -6  11  6  o 637.433 35.688  498.019   54.702  0.0000    0.0000  498.019   54.702  ?       ?       637.433 35.688  0.000000       35.68810 
1 1 1 -6  11  7  o 568.835 28.916  394.944   39.580  413.334   55.980  376.562   55.969  579.006 40.299  551.924 42.327  27.08173       58.44262 
1 1 1 -6  11  8  o 327.962 14.849  130.425   11.726  136.916   16.814  124.277   16.363  335.321 20.873  319.341 21.347  15.97980       29.85540 
1 1 1 -6  11  9  o 301.882 17.388  110.786   12.619  110.786   12.619  0.0000    0.0000  301.882 17.388  ?       ?       0.000000       17.38830 
1 1 1 -6  11  10 o 559.242 24.825  381.422   33.434  383.029   52.492  380.326   43.370  556.173 39.347  556.442 32.425  -0.2684937     50.98591 
1 1 1 -6  11  11 o 465.990 19.083  263.970   21.423  268.235   25.845  254.605   38.298  469.029 22.893  453.815 35.232  15.21332       42.01643 
1 1 1 -6  11  12 o 532.224 30.783  348.372   39.385  0.0000    0.0000  348.372   39.385  ?       ?       532.224 30.783  0.000000       30.78335 
1 1 1 -6  11  13 o 303.056 14.355  111.541   10.473  99.939    14.845  123.038   14.777  285.674 21.686  317.564 19.366  -31.89011      29.07441 
1 1 1 -6  11  14 o 98.651  17.744  12.185    4.0707  10.808    5.4413  13.936    6.1347  92.340  24.141  104.673 24.680  -12.33347      34.52405 
1 1 1 -6  11  15 o 505.903 25.699  315.267   31.285  305.857   35.990  344.361   63.287  496.401 30.174  513.693 51.734  -17.29236      59.89069 
1 1 1 -6  11  16 o 400.120 25.743  198.169   24.735  196.746   30.011  201.185   43.678  396.193 31.638  392.201 47.069  3.991394       56.71350 
1 1 1 -6  11  17 o 392.765 18.656  189.134   17.639  186.299   22.327  193.841   28.771  387.870 23.961  392.605 30.596  -4.735596      38.86144 
1 1 1 -6  11  18 f 248.826 23.945  77.396    14.207  0.0000    0.0000  77.396    14.207  ?       ?       248.826 23.945  0.000000       23.94503 
1 1 1 -6  11  19 o 298.178 15.815  109.104   11.344  103.490   14.229  118.897   18.791  288.765 20.545  307.385 25.553  -18.62009      32.78759 
1 1 1 -6  11  20 o 339.297 16.877  141.833   13.781  142.118   17.594  141.381   22.168  337.423 21.714  333.077 27.822  4.346375       35.29219 
1 1 1 -6  11  21 o 240.345 16.016  71.371    9.2402  72.237    10.869  69.114    17.550  240.751 18.850  228.495 32.749  12.25520       37.78662 
1 1 1 -6  11  22 o 329.231 16.645  134.381   13.187  136.590   14.495  123.771   31.767  331.083 18.204  291.540 46.710  39.54333       50.13220 
1 1 1 -6  11  23 o 176.063 16.676  38.801    7.0039  38.619    9.7910  38.991    10.023  172.385 24.191  172.970 24.703  -0.5853729     34.57525 
1 1 1 -6  11  24 f 123.936 31.471  21.399    9.4321  0.0000    0.0000  21.399    9.4321  ?       ?       123.936 31.471  0.000000       31.47050 
1 1 1 -6  11  25 o 122.156 28.956  20.637    8.4086  21.035    11.493  20.179    12.334  120.154 36.450  117.521 38.071  2.632706       52.70642 
1 1 1 -6  12  1  o 364.256 20.612  161.413   18.052  166.759   25.526  156.065   25.533  368.906 28.891  356.609 29.933  12.29630       41.60132 
1 1 1 -6  12  2  o 358.659 28.948  157.588   24.853  157.588   24.853  0.0000    0.0000  358.659 28.948  ?       ?       0.000000       28.94801 
1 1 1 -6  12  3  o 612.687 23.176  456.129   34.219  492.872   52.698  429.342   44.996  634.430 34.536  592.721 31.558  41.70911       46.78317 
1 1 1 -6  12  4  o 347.970 15.078  146.751   12.637  141.017   17.811  152.562   17.931  340.336 21.792  354.141 21.068  -13.80560      30.31088 
1 1 1 -6  12  5  o 250.088 24.097  76.623    14.369  0.0000    0.0000  76.623    14.369  ?       ?       250.088 24.097  0.000000       24.09685 
1 1 1 -6  12  6  o 958.535 47.128  1138.01   108.725 1161.85   153.726 1114.15   153.795 956.323 67.007  935.298 68.587  21.02484       95.88589 
1 1 1 -6  12  7  o 325.940 14.721  128.826   11.554  118.237   16.258  139.633   16.423  311.359 21.765  338.710 20.175  -27.35138      29.67767 
1 1 1 -6  12  8  o 579.204 33.933  412.276   47.242  412.276   47.242  0.0000    0.0000  579.204 33.933  ?       ?       0.000000       33.93273 
1 1 1 -6  12  9  o 626.245 24.570  478.077   37.076  465.467   52.264  490.852   52.605  614.711 35.366  631.558 34.634  -16.84717      49.49979 
1 1 1 -6  12  10 o 1014.47 39.921  1273.95   97.583  1234.11   137.891 1313.92   138.117 984.791 58.258  1017.83 56.428  -33.04169      81.10559 
1 1 1 -6  12  11 o 534.169 31.097  351.138   39.930  0.0000    0.0000  351.138   39.930  ?       ?       534.169 31.097  0.000000       31.09714 
1 1 1 -6  12  12 o 279.006 14.184  94.570    9.5227  94.295    13.350  94.854    13.587  277.719 20.046  278.492 20.349  -0.7729492     28.56459 
1 1 1 -6  12  13 o 263.882 20.195  85.318    12.768  81.439    21.015  87.587    16.075  253.977 35.220  266.286 25.308  -12.30913      43.36990 
1 1 1 -6  12  14 o 149.546 14.266  27.389    5.0883  32.054    6.9809  22.102    7.4320  161.218 18.257  132.281 24.162  28.93636       30.28356 
1 1 1 -6  12  15 o 648.393 37.622  532.357   58.640  532.357   58.640  0.0000    0.0000  648.393 37.622  ?       ?       0.000000       37.62230 
1 1 1 -6  12  16 o 173.429 14.372  36.841    5.9636  32.982    7.2742  44.753    10.415  163.150 18.812  189.242 23.286  -26.09200      29.93546 
1 1 1 -6  12  17 o 395.210 25.609  195.042   24.303  176.287   42.576  204.107   29.599  359.148 50.496  401.401 30.778  -42.25305      59.13606 
1 1 1 -6  12  18 o 203.263 13.165  50.550    6.4257  53.332    9.1910  47.890    8.9872  207.473 18.545  196.332 19.206  11.14084       26.69788 
1 1 1 -6  12  19 o 162.833 13.417  32.580    5.2276  22.719    7.2413  43.313    7.5546  133.155 23.378  187.024 16.914  -53.86914      28.85537 
1 1 1 -6  12  20 o 147.809 14.184  26.997    4.9994  29.775    6.5172  23.025    7.7933  154.307 17.821  133.111 25.173  21.19562       30.84254 
1 1 1 -6  12  21 o 289.735 20.815  105.618   14.463  105.618   14.463  0.0000    0.0000  289.735 20.815  ?       ?       0.000000       20.81548 
1 1 1 -6  12  22 o 196.586 13.901  47.778    6.5547  46.659    7.9764  50.105    11.503  193.019 17.300  196.498 24.799  -3.479095      30.23732 
1 1 1 -6  12  23 o 184.127 24.967  44.400    10.813  0.0000    0.0000  44.400    10.813  ?       ?       184.127 24.967  0.000000       24.96652 
1 1 1 -6  12  24 o 119.650 34.470  20.532    10.498  20.532    10.498  0.0000    0.0000  119.650 34.470  ?       ?       0.000000       34.47000 
1 1 1 -6  13  1  o 296.759 20.081  107.197   14.302  107.197   14.302  0.0000    0.0000  296.759 20.081  ?       ?       0.000000       20.08123 
1 1 1 -6  13  2  o 547.466 28.068  365.427   36.975  367.092   52.229  363.753   52.351  545.971 39.900  543.392 40.190  2.579224       56.63231 
1 1 1 -6  13  3  o 546.458 28.057  364.175   36.891  364.197   52.146  364.154   52.197  543.635 40.011  543.591 40.055  0.4486084E-01  56.61523 
1 1 1 -6  13  4  o 481.502 28.202  283.129   32.640  0.0000    0.0000  283.129   32.640  ?       ?       481.502 28.202  0.000000       28.20201 
1 1 1 -6  13  5  f 391.883 18.405  186.493   17.365  189.768   28.152  184.481   22.061  393.424 29.862  389.011 23.601  4.413177       38.06261 
1 1 1 -6  13  6  o 435.095 18.487  229.885   19.375  232.760   27.413  227.015   27.389  436.528 26.131  431.025 26.448  5.502472       37.17958 
1 1 1 -6  13  7  o 211.279 16.718  54.417    8.4580  50.878    9.6212  66.457    17.745  203.830 19.801  230.814 32.764  -26.98450      38.28281 
1 1 1 -6  13  8  o 687.147 40.159  584.822   66.331  583.398   81.060  587.709   115.399 681.813 49.584  670.262 72.466  11.55078       87.80567 
1 1 1 -6  13  9  o 548.180 28.506  368.252   37.596  373.246   53.044  363.211   53.294  547.815 40.391  540.049 41.187  7.766602       57.68727 
1 1 1 -6  13  10 o 160.527 19.276  31.746    7.3210  30.956    13.937  32.047    8.6035  155.238 37.592  160.658 22.823  -5.419998      43.97810 
1 1 1 -6  13  11 o 588.942 26.197  425.187   37.155  452.767   58.167  406.179   48.291  601.626 40.279  572.121 35.131  29.50464       53.44757 
1 1 1 -6  13  12 o 102.081 22.763  13.224    5.4670  7.8085    7.4005  19.731    8.1114  84.249  29.493  124.359 27.725  -40.10996      40.47866 
1 1 1 -6  13  13 o 223.921 17.338  61.392    9.3002  63.197    12.925  59.455    13.392  225.760 24.086  218.446 25.897  7.314178       35.36630 
1 1 1 -6  13  14 o 385.226 30.922  185.839   28.517  185.839   28.517  0.0000    0.0000  385.226 30.922  ?       ?       0.000000       30.92165 
1 1 1 -6  13  15 o 561.578 20.944  387.720   28.346  378.804   37.202  400.060   43.769  551.130 28.052  563.500 32.308  -12.36969      42.78715 
1 1 1 -6  13  16 o 327.004 14.870  130.677   11.709  126.520   16.308  135.101   16.822  319.719 21.248  330.445 21.198  -10.72614      30.01399 
1 1 1 -6  13  17 o 281.536 19.910  98.193    13.445  0.0000    0.0000  98.193    13.445  ?       ?       281.536 19.910  0.000000       19.90960 
1 1 1 -6  13  18 o 414.940 17.738  212.289   17.728  227.977   25.342  197.251   24.810  425.856 24.755  395.113 26.157  30.74301       36.01391 
1 1 1 -6  13  19 o 409.049 19.948  208.279   19.640  220.519   31.903  200.810   24.923  410.981 32.416  397.373 26.124  13.60751       41.63198 
1 1 1 -6  13  20 o 255.721 25.826  84.121    15.726  84.121    15.726  0.0000    0.0000  255.721 25.826  ?       ?       0.000000       25.82577 
1 1 1 -6  13  21 o 178.421 14.963  39.531    6.3858  42.582    10.293  37.622    8.1421  181.391 24.101  172.182 19.956  9.209274       31.29049 
1 1 1 -6  13  22 o 230.699 19.968  67.493    11.012  0.0000    0.0000  67.493    11.012  ?       ?       230.699 19.968  0.000000       19.96830 
1 1 1 -6  13  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  14  1  o 187.382 16.467  42.823    7.3739  44.850    10.496  40.848    10.362  190.858 23.259  181.859 24.201  8.999512       33.56540 
1 1 1 -6  14  2  o 715.214 35.648  627.179   61.360  633.851   86.738  620.494   86.814  713.448 50.688  705.588 51.314  7.859741       72.12741 
1 1 1 -6  14  3  o 593.497 43.369  436.267   61.713  0.0000    0.0000  436.267   61.713  ?       ?       593.497 43.369  0.000000       43.36937 
1 1 1 -6  14  4  o 402.348 17.750  196.530   17.199  197.889   24.324  195.170   24.322  402.595 25.152  399.777 25.330  2.818237       35.69656 
1 1 1 -6  14  5  o 617.763 31.259  467.583   46.468  459.093   65.677  476.094   65.756  607.292 45.118  618.819 44.307  -11.52740      63.23559 
1 1 1 -6  14  6  o 296.518 16.446  106.848   11.727  98.388    18.650  112.381   15.081  282.712 27.679  303.541 20.703  -20.82880      34.56491 
1 1 1 -6  14  7  o 396.609 25.770  192.514   24.541  192.514   24.541  0.0000    0.0000  396.609 25.770  ?       ?       0.000000       25.76992 
1 1 1 -6  14  8  o 1108.58 44.527  1533.07   118.930 1472.03   168.111 1594.24   168.274 1066.32 65.620  1112.87 62.887  -46.54822      90.88869 
1 1 1 -6  14  9  o 470.401 22.188  270.057   25.128  276.779   40.443  265.831   32.068  472.183 35.743  464.992 28.706  7.190613       45.84311 
1 1 1 -6  14  10 o 403.722 32.707  202.356   31.606  0.0000    0.0000  202.356   31.606  ?       ?       403.722 32.707  0.000000       32.70707 
1 1 1 -6  14  11 o 322.766 19.572  127.395   15.180  130.377   21.368  124.357   21.569  324.523 27.532  316.602 28.524  7.921631       39.64383 
1 1 1 -6  14  12 o 158.303 18.207  30.932    6.8317  42.159    9.4648  18.720    9.8710  184.412 21.672  120.663 32.959  63.74923       39.44611 
1 1 1 -6  14  13 o 101.493 26.036  13.196    6.4101  13.196    6.4101  0.0000    0.0000  101.493 26.036  ?       ?       0.000000       26.03577 
1 1 1 -6  14  14 o 236.363 13.425  68.138    7.6292  68.178    10.667  68.096    10.916  235.246 18.941  234.985 19.415  0.2605438      27.12422 
1 1 1 -6  14  15 o 39.550  18.120  -2.6764   3.9058  -1.3411   4.1493  -13.0626  11.572  44.169  19.582  61.294  29.076  -17.12470      35.05491 
1 1 1 -6  14  16 o 311.034 18.363  119.313   13.727  0.0000    0.0000  119.313   13.727  ?       ?       311.034 18.363  0.000000       18.36271 
1 1 1 -6  14  17 o 178.909 16.559  39.618    7.0710  43.409    9.6480  35.218    10.393  185.685 21.946  165.236 26.984  20.44897       34.78165 
1 1 1 -6  14  18 o 176.051 16.776  38.499    7.0444  45.014    9.8914  31.795    10.035  188.630 22.141  156.064 27.644  32.56557       35.41834 
1 1 1 -6  14  19 o 215.434 24.475  59.497    12.505  59.497    12.505  0.0000    0.0000  215.434 24.475  ?       ?       0.000000       24.47540 
1 1 1 -6  14  20 o 158.447 17.197  31.507    6.4731  35.430    9.0944  27.480    9.2154  165.603 23.398  143.692 27.567  21.91054       36.15818 
1 1 1 -6  14  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  14  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  15  1  o 675.945 26.726  556.866   43.529  569.965   61.592  543.795   61.525  680.691 37.626  664.537 38.514  16.15399       53.84292 
1 1 1 -6  15  2  o 691.503 49.986  597.407   82.886  0.0000    0.0000  597.407   82.886  ?       ?       691.503 49.986  0.000000       49.98614 
1 1 1 -6  15  3  o 259.671 17.733  82.096    11.050  85.038    15.711  79.216    15.544  263.216 25.025  253.841 25.719  9.374878       35.88437 
1 1 1 -6  15  4  o 362.385 16.030  159.377   13.990  164.612   19.849  154.209   19.721  367.362 22.488  355.415 23.109  11.94717       32.24449 
1 1 1 -6  15  5  o 742.620 32.606  677.059   58.315  686.655   74.670  662.057   93.370  743.922 41.743  724.006 53.802  19.91693       68.09671 
1 1 1 -6  15  6  o 653.094 47.829  535.606   74.890  535.606   74.890  0.0000    0.0000  653.094 47.829  ?       ?       0.000000       47.82910 
1 1 1 -6  15  7  o 398.645 22.272  194.036   21.350  192.390   30.002  195.725   30.389  394.647 31.757  398.036 31.890  -3.389038      45.00575 
1 1 1 -6  15  8  o 269.633 15.570  88.457    10.092  76.146    15.824  96.899    13.103  248.064 26.850  281.659 19.388  -33.59541      33.11826 
1 1 1 -6  15  9  o 340.480 22.782  142.164   18.619  0.0000    0.0000  142.164   18.619  ?       ?       340.480 22.782  0.000000       22.78175 
1 1 1 -6  15  10 o 81.541  21.496  8.4147    4.2910  7.4462    5.6262  9.7615    6.6345  79.111  25.719  89.232  27.808  -10.12116      37.87802 
1 1 1 -6  15  11 o 349.762 17.770  149.456   14.956  151.283   23.972  148.292   19.138  348.585 28.740  347.010 22.973  1.575317       36.79381 
1 1 1 -6  15  12 f 144.445 26.257  26.539    8.8192  26.539    8.8192  0.0000    0.0000  144.445 26.257  ?       ?       0.000000       26.25682 
1 1 1 -6  15  13 o 272.198 18.204  91.054    11.894  92.315    16.677  89.749    16.968  271.721 25.729  267.563 26.621  4.158386       37.02276 
1 1 1 -6  15  14 o 141.831 15.365  24.838    5.1773  29.897    7.2108  19.455    7.4382  154.735 19.752  122.808 25.904  31.92703       32.57573 
1 1 1 -6  15  15 o 190.166 25.782  45.972    11.532  0.0000    0.0000  45.972    11.532  ?       ?       190.166 25.782  0.000000       25.78188 
1 1 1 -6  15  16 o 163.525 17.189  33.221    6.6846  31.917    8.9100  34.900    10.110  158.130 24.100  164.690 26.313  -6.560013      35.68153 
1 1 1 -6  15  17 o 308.692 15.043  117.191   11.177  117.807   13.393  115.775   20.288  308.252 18.076  299.912 28.357  8.339264       33.62843 
1 1 1 -6  15  18 o 215.510 17.759  57.923    9.1581  57.923    9.1581  0.0000    0.0000  215.510 17.759  ?       ?       0.000000       17.75920 
1 1 1 -6  15  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  15  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  15  21 o 308.597 44.831  143.433   32.424  0.0000    0.0000  143.433   32.424  ?       ?       308.597 44.831  0.000000       44.83141 
1 1 1 -6  16  1  o 359.030 23.022  157.292   19.850  0.0000    0.0000  157.292   19.850  ?       ?       359.030 23.022  0.000000       23.02187 
1 1 1 -6  16  2  o 441.893 27.746  239.062   29.451  254.720   50.915  231.188   36.105  450.295 47.552  432.776 34.850  17.51901       58.95535 
1 1 1 -6  16  3  o 490.992 25.955  294.587   30.657  302.494   43.380  286.698   43.331  494.631 36.586  481.154 37.600  13.47748       52.46254 
1 1 1 -6  16  4  o 829.802 35.889  848.976   71.729  809.983   112.699 875.527   92.997  796.443 59.031  836.996 46.201  -40.55255      74.96142 
1 1 1 -6  16  5  o 103.211 37.266  11.103    11.899  11.103    11.899  0.0000    0.0000  103.211 37.266  ?       ?       0.000000       37.26555 
1 1 1 -6  16  6  o 296.184 19.092  107.035   13.579  113.362   19.012  100.446   19.401  303.460 26.208  284.975 28.585  18.48492       38.78071 
1 1 1 -6  16  7  o 242.367 17.913  71.764    10.407  68.344    14.329  75.584    15.142  234.994 25.673  247.245 25.744  -12.25092      36.35740 
1 1 1 -6  16  8  o 229.704 26.021  65.516    14.176  0.0000    0.0000  65.516    14.176  ?       ?       229.704 26.021  0.000000       26.02053 
1 1 1 -6  16  9  o 362.452 21.104  161.078   18.387  157.898   25.796  164.363   26.215  355.938 30.308  363.252 30.164  -7.314514      42.75984 
1 1 1 -6  16  10 o 111.868 17.653  15.617    4.6097  16.188    6.1502  14.885    6.9634  112.823 23.349  107.733 26.866  5.089455       35.59431 
1 1 1 -6  16  11 o 274.259 17.319  92.157    11.409  92.157    11.409  0.0000    0.0000  274.259 17.319  ?       ?       0.000000       17.31875 
1 1 1 -6  16  12 o 247.007 11.961  74.277    7.1116  82.113    9.9922  66.232    10.124  258.887 16.066  231.888 18.230  26.99847       24.29943 
1 1 1 -6  16  13 o 92.763  20.565  11.007    4.4847  17.056    6.3529  4.9973    6.3317  115.300 23.617  71.922  26.971  43.37867       35.85035 
1 1 1 -6  16  14 o 273.819 20.938  93.237    13.736  0.0000    0.0000  93.237    13.736  ?       ?       273.819 20.938  0.000000       20.93809 
1 1 1 -6  16  15 o 328.105 17.463  132.859   13.783  142.725   22.321  126.779   17.522  334.571 27.888  317.956 22.982  16.61575       36.13693 
1 1 1 -6  16  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  16  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  16  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  16  19 o 239.532 17.933  72.021    10.295  55.483    14.213  90.273    14.932  203.302 29.846  264.745 23.609  -61.44231      38.05513 
1 1 1 -6  16  20 o 64.890  25.852  3.4211    6.0839  0.0000    0.0000  3.4211    6.0839  ?       ?       64.890  25.852  0.000000       25.85192 
1 1 1 -6  17  1  o 432.290 33.910  230.671   35.107  0.0000    0.0000  230.671   35.107  ?       ?       432.290 33.910  0.000000       33.91007 
1 1 1 -6  17  2  o 348.002 13.428  146.811   11.260  148.566   15.862  145.028   15.988  349.362 18.877  345.106 19.266  4.256073       26.97220 
1 1 1 -6  17  3  o 217.821 12.390  57.602    6.4889  62.145    8.2782  50.363    10.450  225.954 15.265  202.334 21.733  23.61916       26.55859 
1 1 1 -6  17  4  o 673.098 49.628  573.911   80.080  573.911   80.080  0.0000    0.0000  673.098 49.628  ?       ?       0.000000       49.62822 
1 1 1 -6  17  5  o 462.964 22.032  261.853   24.555  251.098   39.431  268.666   31.382  448.599 36.730  467.281 27.946  -18.68188      46.15231 
1 1 1 -6  17  6  o 123.359 20.228  19.013    5.8157  24.474    8.6476  14.504    7.8583  139.000 26.740  106.890 29.492  32.11010       39.80963 
1 1 1 -6  17  7  o 427.790 34.465  229.166   35.294  0.0000    0.0000  229.166   35.294  ?       ?       427.790 34.465  0.000000       34.46502 
1 1 1 -6  17  8  o 166.124 17.999  34.017    7.1037  37.920    9.4959  29.058    10.705  174.404 23.122  150.529 30.502  23.87517       38.27525 
1 1 1 -6  17  9  f 436.561 24.028  235.265   25.227  221.985   35.495  248.820   35.862  418.623 35.453  444.348 33.680  -25.72495      48.90085 
1 1 1 -6  17  10 o 170.325 20.104  36.045    8.1079  36.045    8.1079  0.0000    0.0000  170.325 20.104  ?       ?       0.000000       20.10431 
1 1 1 -6  17  11 o 283.247 20.901  99.286    14.192  93.407    24.361  102.305   17.461  266.846 38.963  285.832 25.573  -18.98563      46.60574 
1 1 1 -6  17  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  17  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  17  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  17  15 o 154.900 21.826  30.529    7.9362  37.903    15.235  27.783    9.2972  165.116 38.869  145.556 27.464  19.55930       47.59253 
1 1 1 -6  17  16 o 254.587 19.678  81.320    12.001  81.320    12.001  0.0000    0.0000  254.587 19.678  ?       ?       0.000000       19.67826 
1 1 1 -6  17  17 o 76.966  20.808  7.7019    3.9583  7.4541    5.3735  7.9958    5.8530  77.034  25.141  79.736  26.251  -2.702194      36.34796 
1 1 1 -6  17  18 o 147.417 15.935  27.245    5.5813  27.654    8.8073  26.971    7.2149  144.230 26.260  144.626 21.301  -0.3951111     33.81330 
1 1 1 -6  17  19 o 65.700  25.607  3.9487    5.8539  0.0000    0.0000  3.9487    5.8539  ?       ?       65.700  25.607  0.000000       25.60685 
1 1 1 -6  18  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -6  18  9  o 294.864 41.099  114.142   28.464  114.142   28.464  0.0000    0.0000  294.864 41.099  ?       ?       0.000000       41.09946 
1 1 1 -6  18  10 o 276.433 13.356  93.248    8.8873  91.289    11.504  96.147    13.997  272.433 17.584  278.544 20.968  -6.110962      27.36557 
1 1 1 -6  18  11 o 55.669  21.891  2.2995    4.3101  5.6093    5.7335  -2.0014   6.5358  72.076  25.888  55.244  24.529  16.83237       35.66328 
1 1 1 -6  18  12 o 133.105 29.205  23.273    9.1264  0.0000    0.0000  23.273    9.1264  ?       ?       133.105 29.205  0.000000       29.20462 
1 1 1 -6  18  13 o 258.924 15.760  82.596    9.8050  88.074    12.505  73.852    15.798  265.956 19.614  239.716 27.814  26.24081       34.03366 
1 1 1 -6  18  14 o 183.072 14.594  41.381    6.3967  44.978    7.8414  34.228    11.060  190.083 17.276  160.876 29.564  29.20703       34.24173 
1 1 1 -6  18  15 o 148.459 21.883  28.248    7.6084  28.248    7.6084  0.0000    0.0000  148.459 21.883  ?       ?       0.000000       21.88335 
1 1 1 -6  18  16 o 135.935 15.703  23.121    5.0589  23.892    6.8774  22.213    7.4679  136.159 21.645  130.008 24.696  6.150711       32.83877 
1 1 1 -6  18  17 o 43.107  19.253  -1.4071   4.0878  -6.5813   5.4750  5.1106    6.1448  41.496  19.774  70.239  26.521  -28.74299      33.08092 
1 1 1 -6  18  18 o 189.462 27.131  47.677    12.056  0.0000    0.0000  47.677    12.056  ?       ?       189.462 27.131  0.000000       27.13075 
1 1 1 -6  19  1  o 250.403 13.669  76.214    8.2323  78.189    11.435  74.089    11.861  252.859 18.868  245.875 20.158  6.984131       27.61066 
1 1 1 -6  19  2  o 362.476 19.792  160.531   17.254  160.531   17.254  0.0000    0.0000  362.476 19.792  ?       ?       0.000000       19.79199 
1 1 1 -6  19  3  o 329.219 14.490  131.801   11.488  127.572   17.369  135.091   15.318  322.220 22.469  332.404 19.168  -10.18427      29.53452 
1 1 1 -6  19  4  o 82.337  21.583  8.5947    4.3417  6.8990    5.6350  11.072    6.8109  77.020  25.770  94.025  27.955  -17.00495      38.02066 
1 1 1 -6  19  5  o 242.407 19.814  72.280    11.494  0.0000    0.0000  72.280    11.494  ?       ?       242.407 19.814  0.000000       19.81359 
1 1 1 -6  19  6  f 324.960 17.656  129.262   13.800  135.905   22.208  125.084   17.613  329.781 28.162  318.086 23.093  11.69580       36.42011 
1 1 1 -6  19  7  o 241.870 20.757  72.356    12.004  81.337    14.598  53.603    21.094  255.570 23.937  199.258 44.925  56.31131       50.90442 
1 1 1 -6  19  8  o 69.143  24.155  5.3328    4.9622  3.8362    5.8300  9.2670    9.4527  66.795  25.684  91.935  33.212  -25.14011      41.98459 
1 1 1 -6  19  9  o 281.037 18.312  97.352    12.357  93.185    13.933  112.706   26.745  273.958 21.232  292.626 38.813  -18.66809      44.24116 
1 1 1 -6  19  10 o 192.651 13.811  45.509    6.3809  46.542    8.7718  44.348    9.2991  193.512 19.022  188.325 20.799  5.187836       28.18529 
1 1 1 -6  19  11 o 124.337 26.520  20.165    7.7177  0.0000    0.0000  20.165    7.7177  ?       ?       124.337 26.520  0.000000       26.51965 
1 1 1 -6  19  12 o 192.773 13.877  45.707    6.4153  47.021    8.6859  44.129    9.5159  194.077 18.772  187.014 21.465  7.062546       28.51550 
1 1 1 -6  19  13 o 304.041 17.014  114.563   12.439  122.555   15.809  101.575   20.152  312.359 21.088  278.402 30.480  33.95694       37.06417 
1 1 1 -6  19  14 o 110.220 25.019  16.047    6.5046  16.047    6.5046  0.0000    0.0000  110.220 25.019  ?       ?       0.000000       25.01869 
1 1 1 -6  19  15 f 102.448 23.005  13.811    5.5504  9.0360    7.6870  19.012    8.0227  85.810  30.058  118.659 28.387  -32.84881      41.34330 
1 1 1 -6  19  16 o 82.029  23.451  8.8518    4.8770  6.8497    6.1303  12.304    8.0496  75.818  26.818  95.953  30.726  -20.13451      40.78342 
1 1 1 -6  20  1  o 152.126 21.101  28.791    7.5414  28.791    7.5414  0.0000    0.0000  152.126 21.101  ?       ?       0.000000       21.10113 
1 1 1 -6  20  2  o 291.846 19.088  104.348   13.375  100.765   18.742  108.067   19.093  284.489 27.636  294.863 27.125  -10.37421      38.72355 
1 1 1 -6  20  3  o 194.391 17.571  46.433    8.1572  45.903    11.202  47.032    11.902  191.615 24.796  193.638 26.124  -2.022598      36.01839 
1 1 1 -6  20  4  o 179.764 37.264  42.279    15.641  0.0000    0.0000  42.279    15.641  ?       ?       179.764 37.264  0.000000       37.26435 
1 1 1 -6  20  5  o 349.172 16.631  149.135   13.980  165.715   19.885  132.934   19.657  366.118 22.608  326.847 25.103  39.27145       33.78264 
1 1 1 -6  20  6  o 76.962  23.743  7.3405    4.8505  9.9503    7.0865  5.0401    6.6533  89.866  28.834  73.168  27.603  16.69875       39.91669 
1 1 1 -6  20  7  o 117.721 20.677  17.549    5.6622  17.373    6.3442  18.237    12.554  116.470 23.375  119.186 38.391  -2.715919      44.94770 
1 1 1 -6  20  8  o 209.353 25.121  55.404    12.444  55.404    12.444  0.0000    0.0000  209.353 25.121  ?       ?       0.000000       25.12122 
1 1 1 -6  20  9  o 160.553 18.463  32.145    7.0262  34.927    9.4917  28.772    10.451  165.551 24.486  147.983 30.273  17.56789       38.93581 
1 1 1 -6  20  10 o 238.735 21.002  71.337    11.982  0.0000    0.0000  71.337    11.982  ?       ?       238.735 21.002  0.000000       21.00230 
1 1 1 -6  20  11 o 121.101 16.061  18.345    4.5801  21.424    5.8332  13.394    7.3960  130.154 19.135  100.770 28.902  29.38464       34.66186 
1 1 1 -6  20  12 o 222.174 14.586  60.914    7.7805  68.717    11.109  53.400    10.901  233.926 19.857  204.921 22.398  29.00500       29.93315 
1 1 1 -6  20  13 o 157.200 20.267  31.411    7.5128  30.909    8.6572  32.942    15.119  154.414 24.002  151.218 40.574  3.196243       47.14153 
1 1 1 -6  20  14 o 188.711 16.306  44.472    7.3561  47.377    8.2056  32.583    16.601  194.257 17.690  147.590 43.584  46.66647       47.03727 
1 1 1 -6  20  15 o 58.361  22.846  2.8831    4.6763  4.3848    6.0904  0.7262    7.2990  67.880  26.212  62.884  26.940  4.996250       37.58742 
1 1 1 -6  21  1  o 324.480 23.208  130.024   18.060  137.310   22.126  115.479   31.261  331.871 27.873  296.648 45.066  35.22287       52.98878 
1 1 1 -6  21  2  o 272.944 18.587  91.481    12.175  91.648    17.031  91.306    17.411  270.900 26.373  270.155 27.058  0.7446899      37.78489 
1 1 1 -6  21  3  o 169.886 22.883  36.176    9.1468  0.0000    0.0000  36.176    9.1468  ?       ?       169.886 22.883  0.000000       22.88279 
1 1 1 -6  21  4  o 127.285 15.244  20.034    4.5915  20.737    6.2368  19.202    6.7843  128.273 20.855  122.621 23.776  5.652328       31.62612 
1 1 1 -6  21  5  f 357.516 16.598  156.679   14.287  158.129   20.023  155.174   20.393  356.519 23.392  352.846 24.084  3.672455       33.57373 
1 1 1 -6  21  6  o 141.299 20.449  25.105    6.7731  24.361    9.4303  25.898    9.7342  136.562 29.469  140.864 29.567  -4.302155      41.74496 
1 1 1 -6  21  7  o 332.185 22.819  137.837   18.189  137.837   18.189  0.0000    0.0000  332.185 22.819  ?       ?       0.000000       22.81925 
1 1 1 -6  21  8  o 52.097  21.435  1.2033    4.3386  1.0578    6.0477  1.3576    6.2276  59.577  24.974  61.082  25.455  -1.504642      35.66020 
1 1 1 -6  21  9  o 343.771 20.658  147.537   17.066  141.877   23.229  154.176   25.157  331.622 29.316  344.864 30.531  -13.24179      42.32628 
1 1 1 -6  21  10 o 136.638 22.837  24.035    7.2678  31.294    12.153  19.993    9.0680  151.509 34.056  121.827 30.815  29.68188       45.92783 
1 1 1 -6  21  11 o 130.093 21.054  21.698    6.3868  24.350    8.9538  18.951    9.1128  135.161 28.346  118.123 31.413  17.03790       42.31176 
1 1 1 -6  21  12 o 124.540 24.897  20.430    7.2240  23.283    11.971  18.795    9.0596  128.619 36.731  117.243 31.386  11.37577       48.31427 
1 1 1 -6  21  13 o 195.560 27.648  50.610    12.690  50.610    12.690  0.0000    0.0000  195.560 27.648  ?       ?       0.000000       27.64775 
1 1 1 -6  21  14 o 131.271 17.781  21.862    5.4903  20.965    7.0066  23.287    8.8370  126.185 23.874  130.988 28.736  -4.802788      37.35923 
1 1 1 -6  22  1  o 306.376 17.508  115.145   12.896  112.282   16.422  119.752   20.830  300.876 22.777  308.600 28.272  -7.724365      36.30601 
1 1 1 -6  22  2  o 202.079 15.844  50.156    7.6678  58.995    12.166  44.331    9.8763  217.143 23.586  188.326 22.145  28.81735       32.35262 
1 1 1 -6  22  3  o 396.237 22.355  194.735   21.298  177.716   42.785  200.342   24.557  359.522 50.698  400.297 25.543  -40.77460      56.76958 
1 1 1 -6  22  4  o 183.115 22.360  42.109    9.6800  36.571    11.310  57.272    18.716  168.309 28.874  207.003 38.878  -38.69443      48.42693 
1 1 1 -6  22  5  o 139.580 17.268  24.267    5.6950  25.419    7.6113  22.801    8.5840  141.281 23.113  132.267 27.768  9.013840       36.12864 
1 1 1 -6  22  6  o 139.593 28.710  25.543    9.3523  25.543    9.3523  0.0000    0.0000  139.593 28.710  ?       ?       0.000000       28.70975 
1 1 1 -6  22  7  o 171.132 18.077  36.534    7.3558  39.904    8.3393  24.723    15.613  178.411 19.688  134.033 42.778  44.37834       47.09105 
1 1 1 -6  22  8  o 318.288 20.726  126.860   15.840  139.918   22.039  112.908   22.781  329.593 27.961  292.430 32.834  37.16342       43.12633 
1 1 1 -6  22  9  o 79.956  33.632  2.9120    11.027  0.0000    0.0000  2.9120    11.027  ?       ?       79.956  33.632  0.000000       33.63244 
1 1 1 -6  22  10 o 53.594  22.111  1.3402    4.6339  5.1816    5.5396  -7.6119   8.4567  69.242  25.363  54.285  25.475  14.95776       35.94827 
1 1 1 -6  22  11 o 156.457 20.188  31.208    7.4481  37.561    9.8183  22.597    11.431  169.795 24.673  126.614 35.806  43.18094       43.48337 
1 1 1 -6  22  12 o 273.325 28.512  98.742    18.538  98.742    18.538  0.0000    0.0000  273.325 28.512  ?       ?       0.000000       28.51200 
1 1 1 -6  23  1  f 362.455 17.905  161.534   15.619  124.682   21.695  201.189   22.505  313.611 28.982  402.142 23.280  -88.53052      37.17430 
1 1 1 -6  23  2  o 478.950 31.952  293.351   36.735  0.0000    0.0000  293.351   36.735  ?       ?       478.950 31.952  0.000000       31.95223 
1 1 1 -6  23  3  o 387.591 22.952  187.554   21.381  172.178   30.064  203.291   30.414  363.732 34.654  397.544 31.958  -33.81238      47.14076 
1 1 1 -6  23  4  o 221.650 18.282  60.949    9.6959  57.608    13.267  64.780    14.206  212.367 26.447  225.275 26.634  -12.90746      37.53447 
1 1 1 -6  23  5  o 92.418  27.933  11.025    6.7585  11.025    6.7585  0.0000    0.0000  92.418  27.933  ?       ?       0.000000       27.93310 
1 1 1 -6  23  6  o 361.764 22.006  164.377   19.129  175.569   27.104  153.270   27.001  367.185 30.861  340.990 33.220  26.19482       45.34235 
1 1 1 -6  23  7  o 57.882  23.072  2.3955    4.8484  2.3344    7.0769  2.4496    6.6557  66.340  27.343  65.093  26.639  1.247444       38.17448 
1 1 1 -6  23  8  o 131.756 26.745  22.963    8.2165  0.0000    0.0000  22.963    8.2165  ?       ?       131.756 26.745  0.000000       26.74546 
1 1 1 -6  23  9  o 360.426 22.508  165.104   19.487  160.901   27.251  169.502   27.878  346.069 33.016  355.415 32.862  -9.346100      46.58304 
1 1 1 -6  23  10 o 125.684 23.403  20.690    6.8401  26.241    8.6377  11.356    11.201  140.581 26.420  96.956  35.969  43.62524       44.62934 
1 1 1 -6  24  1  o 258.017 21.308  83.092    13.155  0.0000    0.0000  83.092    13.155  ?       ?       258.017 21.308  0.000000       21.30778 
1 1 1 -6  24  2  f 217.706 17.236  58.668    8.9855  36.006    13.482  76.778    12.052  163.546 35.191  248.107 20.298  -84.56107      40.62507 
1 1 1 -6  24  3  o 179.482 19.394  40.346    8.2703  24.487    11.211  59.280    12.250  134.399 34.408  216.125 23.875  -81.72588      41.87952 
1 1 1 -6  24  4  o 126.710 22.131  20.628    6.5238  20.628    6.5238  0.0000    0.0000  126.710 22.131  ?       ?       0.000000       22.13083 
1 1 1 -6  24  5  o 183.064 19.064  42.073    8.3023  34.439    11.285  51.079    12.257  160.857 30.167  198.741 26.183  -37.88373      39.94499 
1 1 1 -6  24  6  o 188.153 18.939  44.476    8.4861  39.003    11.888  50.161    12.117  171.255 29.838  196.622 26.176  -25.36742      39.69242 
1 1 1 -6  24  7  o 92.974  28.542  11.391    7.0201  0.0000    0.0000  11.391    7.0201  ?       ?       92.974  28.542  0.000000       28.54249 
1 1 1 -6  24  8  o 115.642 22.433  17.462    6.0370  22.097    8.6388  13.039    8.4398  127.892 28.687  98.853  31.440  29.03967       42.56116 
1 1 1 -6  24  9  o 231.160 18.822  67.256    10.413  72.435    14.413  61.600    15.062  235.909 25.723  214.737 29.860  21.17235       39.41125 
1 1 1 -6  25  1  o 68.006  25.254  4.7147    5.5238  1.7869    7.4153  8.3648    8.2798  66.535  27.755  85.891  31.076  -19.35569      41.66609 
1 1 1 -6  25  2  o 77.442  24.899  7.4880    5.2823  -6.0782   7.3533  21.954    7.5932  51.791  24.124  129.719 25.154  -77.92897      34.85222 
1 1 1 -6  25  3  o 119.551 30.151  19.231    8.6998  19.231    8.6998  0.0000    0.0000  119.551 30.151  ?       ?       0.000000       30.15142 
1 1 1 -6  25  4  o 226.992 15.067  63.700    8.2105  34.167    13.210  82.291    10.481  157.104 35.648  257.344 16.964  -100.2402      39.47884 
1 1 1 -6  25  5  o 214.619 19.331  57.989    9.9089  45.776    13.553  72.016    14.524  184.276 31.600  235.667 25.957  -51.39082      40.89453 
1 1 1 -6  25  6  o 68.459  27.461  3.5760    6.9125  0.0000    0.0000  3.5760    6.9125  ?       ?       68.459  27.461  0.000000       27.46084 
1 1 1 -6  25  7  o 61.952  23.786  3.5740    4.9950  5.8685    6.9671  1.1473    7.1649  74.862  28.246  63.479  26.926  11.38322       39.02326 
1 1 1 -6  26  1  o 77.097  25.449  7.3498    5.4996  7.9706    7.4599  6.6107    8.1396  82.716  29.551  80.341  30.481  2.374916       42.45350 
1 1 1 -6  26  2  o 72.564  28.590  4.5053    7.3641  4.5053    7.3641  0.0000    0.0000  72.564  28.590  ?       ?       0.000000       28.59002 
1 1 1 -6  26  3  o 184.644 16.630  42.563    7.3339  25.016    9.5290  68.060    11.486  135.993 29.845  231.880 20.737  -95.88770      36.34178 
1 1 1 -6  26  4  o 194.801 19.749  48.009    9.1595  36.150    12.420  62.149    13.562  162.341 32.819  218.293 26.261  -55.95139      42.03270 
1 1 1 -6  27  1  o 118.907 32.210  19.442    9.4733  19.442    9.4733  0.0000    0.0000  118.907 32.210  ?       ?       0.000000       32.20955 
1 1 1 -6  27  2  o 264.688 20.530  88.574    13.017  59.822    18.069  119.590   18.767  206.501 37.631  303.949 25.819  -97.44881      45.63655 
1 1 1 -5  -30 8  o 211.311 49.311  71.893    24.695  0.0000    0.0000  71.893    24.695  ?       ?       211.311 49.311  0.000000       49.31068 
1 1 1 -5  -30 9  o 120.446 37.972  21.199    12.335  20.681    12.769  28.430    47.705  118.988 38.750  140.530 63.979  -21.54208      74.79885 
1 1 1 -5  -30 10 o 95.074  33.740  11.824    9.7096  14.626    11.155  3.0642    19.724  103.459 36.210  96.399  42.718  7.059982       55.99998 
1 1 1 -5  -30 11 o 71.216  32.030  -2.4003   11.530  -2.4003   11.530  0.0000    0.0000  71.216  32.030  ?       ?       0.000000       32.02987 
1 1 1 -5  -30 12 o 78.974  31.140  6.1240    8.7422  2.9337    9.7693  18.947    19.586  74.772  31.566  117.645 46.540  -42.87249      56.23517 
1 1 1 -5  -30 13 o 222.140 24.777  64.817    13.062  65.755    17.156  63.523    20.149  216.556 33.927  205.386 42.051  11.17018       54.03095 
1 1 1 -5  -30 14 o 368.662 33.707  188.893   29.669  0.0000    0.0000  188.893   29.669  ?       ?       368.662 33.707  0.000000       33.70662 
1 1 1 -5  -30 15 o 245.449 29.347  81.595    17.046  77.554    21.415  88.583    28.161  229.041 40.193  231.396 51.712  -2.354919      65.49482 
1 1 1 -5  -30 16 o 106.096 37.300  15.704    11.845  13.306    14.386  20.753    20.873  102.963 40.139  120.525 47.928  -17.56236      62.51546 
1 1 1 -5  -30 17 o 239.152 25.758  75.785    14.637  65.749    19.808  87.859    21.726  209.626 40.606  246.020 37.785  -36.39461      55.46652 
1 1 1 -5  -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -29 3  o 178.290 22.268  41.195    9.3764  37.548    11.475  48.521    16.264  165.839 29.755  182.741 38.101  -16.90140      48.34272 
1 1 1 -5  -29 4  o 159.595 35.156  36.352    13.179  36.352    13.179  0.0000    0.0000  159.595 35.156  ?       ?       0.000000       35.15585 
1 1 1 -5  -29 5  o 142.382 22.701  26.506    7.5415  20.632    9.6047  35.949    12.178  121.106 32.270  160.522 32.540  -39.41597      45.82793 
1 1 1 -5  -29 6  o 67.084  27.923  2.4540    7.4816  -8.2160   9.9798  16.145    11.305  58.853  27.636  107.830 36.503  -48.97776      45.78463 
1 1 1 -5  -29 7  o 84.984  39.177  -6.4934   18.651  0.0000    0.0000  -6.4934   18.651  ?       ?       84.984  39.177  0.000000       39.17658 
1 1 1 -5  -29 8  o 219.901 22.076  62.136    11.562  57.773    13.547  73.836    22.184  208.541 27.583  223.161 42.731  -14.61978      50.86044 
1 1 1 -5  -29 9  o 131.698 33.869  24.465    10.829  19.849    12.643  37.179    20.983  118.030 38.566  152.361 49.678  -34.33191      62.89035 
1 1 1 -5  -29 10 o 67.999  30.283  -1.7729   10.038  -1.7729   10.038  0.0000    0.0000  67.999  30.283  ?       ?       0.000000       30.28321 
1 1 1 -5  -29 11 o 109.524 35.977  16.602    10.996  17.438    13.136  14.647    20.100  112.428 39.299  113.493 46.352  -1.065315      60.76917 
1 1 1 -5  -29 12 o 55.793  26.595  -10.9576  9.9211  -11.6953  11.763  -9.1392   18.467  61.529  29.224  82.516  38.366  -20.98688      48.22868 
1 1 1 -5  -29 13 o 179.955 49.077  51.469    21.906  0.0000    0.0000  51.469    21.906  ?       ?       179.955 49.077  0.000000       49.07662 
1 1 1 -5  -29 14 o 124.157 34.549  21.840    10.733  21.305    14.087  22.580    16.573  121.507 40.747  124.551 44.092  -3.044067      60.03665 
1 1 1 -5  -29 15 o 201.594 26.122  53.542    12.415  55.711    16.486  50.700    18.869  198.989 35.625  183.392 43.313  15.59654       56.08162 
1 1 1 -5  -29 16 o 168.874 36.277  40.740    14.349  31.486    18.282  55.587    23.157  142.098 46.373  184.946 50.467  -42.84875      68.53701 
1 1 1 -5  -29 17 o 240.779 29.479  78.005    16.779  78.005    16.779  0.0000    0.0000  240.779 29.479  ?       ?       0.000000       29.47898 
1 1 1 -5  -29 18 o 222.725 30.211  67.392    15.826  55.180    24.116  76.631    20.975  180.872 52.285  229.483 39.270  -48.61050      65.39032 
1 1 1 -5  -29 19 o 126.042 37.572  23.412    12.291  26.392    14.761  16.675    22.194  131.648 41.544  116.031 48.179  15.61729       63.61694 
1 1 1 -5  -29 20 o 230.924 44.289  82.260    23.793  0.0000    0.0000  82.260    23.793  ?       ?       230.924 44.289  0.000000       44.28896 
1 1 1 -5  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -28 1  o 178.751 19.618  40.755    8.3270  50.119    10.884  27.536    12.931  196.307 23.427  137.135 37.830  59.17172       44.49662 
1 1 1 -5  -28 2  o 149.724 21.774  29.048    7.6400  29.933    9.9653  27.786    11.899  148.447 28.846  139.326 35.331  9.121155       45.61090 
1 1 1 -5  -28 3  o 124.370 32.463  21.623    9.8499  21.623    9.8499  0.0000    0.0000  124.370 32.463  ?       ?       0.000000       32.46337 
1 1 1 -5  -28 4  o 57.631  25.883  -2.4564   7.5001  -1.2780   9.2398  -4.7325   12.841  66.207  29.293  72.777  33.157  -6.569908      44.24333 
1 1 1 -5  -28 5  o 247.003 16.492  76.055    9.7781  74.875    12.535  77.888    15.627  242.338 21.654  243.709 27.013  -1.370941      34.62014 
1 1 1 -5  -28 6  o 86.884  39.626  -5.0887   18.404  0.0000    0.0000  -5.0887   18.404  ?       ?       86.884  39.626  0.000000       39.62609 
1 1 1 -5  -28 7  o 258.231 20.613  84.413    12.744  78.648    15.101  98.677    23.755  246.021 25.809  265.514 38.152  -19.49356      46.06164 
1 1 1 -5  -28 8  o 154.811 31.168  32.593    11.246  27.041    13.347  46.176    20.878  137.283 38.645  172.987 48.202  -35.70465      61.78078 
1 1 1 -5  -28 9  o 83.766  33.090  6.5575    9.8879  6.5575    9.8879  0.0000    0.0000  83.766  33.090  ?       ?       0.000000       33.09001 
1 1 1 -5  -28 10 o 179.145 29.625  42.880    12.365  35.230    15.065  58.674    21.647  156.275 39.821  197.821 46.171  -41.54529      60.97082 
1 1 1 -5  -28 11 o 142.608 30.180  27.535    10.066  27.230    11.814  28.346    19.232  139.486 35.111  138.260 47.593  1.226303       59.14276 
1 1 1 -5  -28 12 o 112.849 45.921  13.480    19.642  0.0000    0.0000  13.480    19.642  ?       ?       112.849 45.921  0.000000       45.92148 
1 1 1 -5  -28 13 o 89.195  38.703  2.2286    15.443  -5.5399   29.572  5.1418    18.109  107.289 49.412  98.605  42.342  8.683647       65.07226 
1 1 1 -5  -28 14 o 80.635  34.186  2.8942    11.540  -5.1999   14.415  17.339    19.256  77.055  35.115  118.199 46.334  -41.14390      58.13686 
1 1 1 -5  -28 15 o 141.446 32.188  27.550    10.743  31.989    13.667  20.372    17.381  149.572 37.829  121.852 44.877  27.71992       58.69436 
1 1 1 -5  -28 16 o 204.979 33.100  57.404    15.822  57.404    15.822  0.0000    0.0000  204.979 33.100  ?       ?       0.000000       33.10048 
1 1 1 -5  -28 17 o 225.987 28.606  67.782    15.258  73.745    19.508  58.386    24.489  229.831 36.366  190.323 51.883  39.50711       63.35907 
1 1 1 -5  -28 18 o 151.149 30.779  31.264    10.850  27.334    13.626  38.072    17.933  136.841 39.224  157.747 44.928  -20.90561      59.64072 
1 1 1 -5  -28 19 o 121.813 46.265  20.701    18.765  0.0000    0.0000  20.701    18.765  ?       ?       121.813 46.265  0.000000       46.26545 
1 1 1 -5  -28 20 o 104.002 36.232  14.614    11.160  4.6256    13.280  38.626    20.590  86.787  36.728  154.720 49.096  -67.93329      61.31405 
1 1 1 -5  -28 21 o 127.953 34.812  23.485    11.037  27.365    13.712  16.343    18.602  135.621 39.491  113.298 45.182  22.32333       60.00784 
1 1 1 -5  -28 22 o 94.067  39.605  7.1972    15.313  7.1972    15.313  0.0000    0.0000  94.067  39.605  ?       ?       0.000000       39.60476 
1 1 1 -5  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -27 1  f 184.340 20.013  43.162    8.7640  43.545    10.699  42.380    15.279  182.780 24.892  172.524 37.737  10.25531       45.20675 
1 1 1 -5  -27 2  o 118.948 34.533  19.700    10.499  19.700    10.499  0.0000    0.0000  118.948 34.533  ?       ?       0.000000       34.53284 
1 1 1 -5  -27 3  o 311.224 19.227  121.547   14.376  119.816   17.989  124.605   23.914  305.338 24.612  304.221 33.093  1.117340       41.24196 
1 1 1 -5  -27 4  o 129.345 25.210  22.019    7.5894  16.897    9.7332  29.963    12.122  111.266 33.497  146.872 34.734  -35.60622      48.25511 
1 1 1 -5  -27 5  o 90.838  39.567  1.6647    16.270  0.0000    0.0000  1.6647    16.270  ?       ?       90.838  39.567  0.000000       39.56711 
1 1 1 -5  -27 6  o 71.332  29.777  2.3742    8.5436  3.0938    9.8150  0.1240    17.357  76.732  31.965  91.526  40.337  -14.79439      51.46638 
1 1 1 -5  -27 7  o 330.256 20.455  136.813   16.229  130.883   20.180  147.672   27.307  319.018 26.438  332.018 34.572  -12.99982      43.52252 
1 1 1 -5  -27 8  o 223.586 32.026  66.447    16.794  66.447    16.794  0.0000    0.0000  223.586 32.026  ?       ?       0.000000       32.02554 
1 1 1 -5  -27 9  o 94.834  34.232  10.681    10.040  8.5822    10.451  35.793    36.149  90.431  34.484  156.647 62.811  -66.21569      71.65424 
1 1 1 -5  -27 10 o 145.472 31.542  28.484    10.758  28.798    13.981  28.028    16.844  143.175 39.273  140.147 44.397  3.028412       59.27465 
1 1 1 -5  -27 11 o 265.803 31.775  93.183    19.987  0.0000    0.0000  93.183    19.987  ?       ?       265.803 31.775  0.000000       31.77467 
1 1 1 -5  -27 12 o 209.790 32.316  58.581    15.843  85.924    34.310  51.171    17.861  230.077 60.846  191.263 39.970  38.81439       72.80000 
1 1 1 -5  -27 13 o 330.879 26.352  140.374   20.877  123.329   27.657  162.948   31.828  299.852 39.138  345.358 38.847  -45.50623      55.14383 
1 1 1 -5  -27 14 o 270.654 22.743  92.779    14.723  102.073   18.497  76.709    24.322  280.927 27.630  230.778 45.273  50.14902       53.03832 
1 1 1 -5  -27 15 o 80.360  35.462  -1.1159   13.456  -1.1159   13.456  0.0000    0.0000  80.360  35.462  ?       ?       0.000000       35.46175 
1 1 1 -5  -27 16 o 426.188 20.372  227.690   20.900  183.881   26.752  296.312   33.482  375.069 29.788  477.235 29.200  -102.1667      41.71307 
1 1 1 -5  -27 17 o 110.092 35.424  16.349    10.691  19.107    12.506  8.8649    20.602  117.944 38.345  108.572 45.837  9.371651       59.76068 
1 1 1 -5  -27 18 o 123.145 48.016  19.227    20.590  0.0000    0.0000  19.227    20.590  ?       ?       123.145 48.016  0.000000       48.01613 
1 1 1 -5  -27 19 o 173.134 27.325  39.570    11.043  33.878    13.614  50.519    18.882  154.754 36.951  185.485 43.004  -30.73172      56.69813 
1 1 1 -5  -27 20 o 120.272 38.061  20.459    12.382  19.785    15.307  21.735    21.061  119.288 42.359  126.087 48.729  -6.798470      64.56639 
1 1 1 -5  -27 21 o 71.335  32.533  -4.7706   12.404  -4.7706   12.404  0.0000    0.0000  71.335  32.533  ?       ?       0.000000       32.53334 
1 1 1 -5  -27 22 o 80.641  33.409  4.5646    10.638  5.9591    13.062  1.8169    18.335  88.655  36.898  93.359  41.287  -4.704613      55.37271 
1 1 1 -5  -27 23 o 182.703 27.923  44.798    11.926  37.191    17.091  52.018    16.650  155.225 43.742  189.854 37.656  -34.62903      57.71806 
1 1 1 -5  -27 24 o 146.054 48.594  34.947    20.041  0.0000    0.0000  34.947    20.041  ?       ?       146.054 48.594  0.000000       48.59409 
1 1 1 -5  -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -26 1  o 192.583 20.674  46.956    9.4620  46.956    9.4620  0.0000    0.0000  192.583 20.674  ?       ?       0.000000       20.67437 
1 1 1 -5  -26 2  o 295.267 21.080  109.708   14.928  112.320   19.668  106.158   22.927  294.294 28.020  281.197 34.493  13.09698       44.43983 
1 1 1 -5  -26 3  o 236.145 25.179  71.431    14.134  96.964    24.197  58.209    17.413  265.879 38.843  206.762 36.202  59.11664       53.09762 
1 1 1 -5  -26 4  o 507.823 35.165  342.127   42.847  0.0000    0.0000  342.127   42.847  ?       ?       507.823 35.165  0.000000       35.16541 
1 1 1 -5  -26 5  o 297.422 18.874  110.011   13.483  112.842   16.389  104.085   23.714  299.217 22.861  278.841 36.071  20.37619       42.70540 
1 1 1 -5  -26 6  o 314.186 24.887  125.136   18.723  119.648   23.911  133.833   30.101  301.556 33.404  313.065 40.795  -11.50912      52.72605 
1 1 1 -5  -26 7  o 284.392 17.741  100.144   12.120  101.460   14.185  96.584    23.324  284.955 20.762  268.527 36.956  16.42773       42.38927 
1 1 1 -5  -26 8  o 254.899 23.386  81.976    14.231  81.976    14.231  0.0000    0.0000  254.899 23.386  ?       ?       0.000000       23.38599 
1 1 1 -5  -26 9  o 435.244 21.792  236.572   22.826  240.320   31.727  232.551   32.865  431.766 30.636  423.105 32.422  8.661407       44.60617 
1 1 1 -5  -26 10 o 279.906 20.134  97.614    13.515  90.157    18.470  106.207   19.828  264.341 29.441  287.398 28.972  -23.05777      41.30587 
1 1 1 -5  -26 11 f 85.046  36.455  1.5382    13.380  -6.1196   25.015  4.6071    15.836  102.968 46.662  95.833  40.307  7.135521       61.66034 
1 1 1 -5  -26 12 o 128.457 32.570  22.125    10.113  35.816    13.104  1.9553    15.905  163.300 34.329  92.082  39.613  71.21812       52.41814 
1 1 1 -5  -26 13 o 237.367 22.723  70.985    12.863  68.406    17.600  73.942    18.846  227.923 32.939  236.499 33.981  -8.575439      47.32549 
1 1 1 -5  -26 14 o 155.314 42.577  33.935    16.438  33.935    16.438  0.0000    0.0000  155.314 42.577  ?       ?       0.000000       42.57708 
1 1 1 -5  -26 15 f 122.531 44.134  19.178    16.678  22.769    28.724  17.352    20.484  139.279 55.940  123.242 47.939  16.03754       73.67121 
1 1 1 -5  -26 16 o 203.751 28.194  53.854    13.497  60.187    16.462  40.864    23.577  212.952 33.094  165.439 52.541  47.51363       62.09486 
1 1 1 -5  -26 17 o 483.983 34.904  310.310   40.510  0.0000    0.0000  310.310   40.510  ?       ?       483.983 34.904  0.000000       34.90433 
1 1 1 -5  -26 18 o 346.380 23.445  151.796   19.490  134.866   23.380  190.356   35.285  321.374 30.499  372.820 39.818  -51.44662      50.15691 
1 1 1 -5  -26 19 o 242.187 25.935  75.498    14.928  67.608    18.696  89.374    24.794  222.926 35.963  251.856 42.274  -28.93034      55.50137 
1 1 1 -5  -26 20 o 89.370  43.903  -48.1169  32.778  -48.1169  32.778  0.0000    0.0000  89.370  43.903  ?       ?       0.000000       43.90316 
1 1 1 -5  -26 21 o 235.011 23.458  70.725    13.132  72.663    15.936  66.624    23.177  235.025 28.679  211.372 46.669  23.65384       54.77649 
1 1 1 -5  -26 22 o 187.675 28.982  46.918    12.709  33.587    19.594  56.600    16.698  147.975 47.987  202.031 35.531  -54.05609      59.70964 
1 1 1 -5  -26 23 o 89.907  34.417  8.9896    10.437  1.9528    13.440  19.680    16.565  83.434  36.154  119.160 43.824  -35.72663      56.81290 
1 1 1 -5  -26 24 o 87.792  36.918  5.2293    13.280  31.711    43.538  2.5127    13.945  144.286 63.724  85.014  36.833  59.27205       73.60355 
1 1 1 -5  -26 25 o 89.502  34.350  9.1577    10.414  5.1032    15.430  12.550    14.113  91.465  39.176  101.848 39.742  -10.38338      55.80490 
1 1 1 -5  -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -25 1  o 89.100  25.113  10.319    5.6328  15.246    7.2496  2.8123    8.9477  107.387 27.761  74.025  30.651  33.36129       41.35400 
1 1 1 -5  -25 2  o 265.913 19.542  88.064    12.458  84.348    17.276  92.091    17.982  255.900 28.444  267.602 28.260  -11.70268      40.09598 
1 1 1 -5  -25 3  o 64.925  27.732  0.4751    7.6934  0.0000    0.0000  0.4751    7.6934  ?       ?       64.925  27.732  0.000000       27.73230 
1 1 1 -5  -25 4  o 98.136  24.650  12.529    5.8316  13.029    7.4325  11.730    9.4058  100.012 29.061  97.706  33.294  2.306091       44.19286 
1 1 1 -5  -25 5  o 172.566 20.973  37.409    8.5586  44.049    11.290  28.436    13.123  185.694 25.886  144.746 37.316  40.94768       45.41562 
1 1 1 -5  -25 6  o 104.527 28.904  14.284    7.5387  12.254    8.7965  19.899    14.630  98.692  32.164  123.725 41.525  -25.03274      52.52506 
1 1 1 -5  -25 7  o 89.053  35.521  6.2737    11.499  6.2737    11.499  0.0000    0.0000  89.053  35.521  ?       ?       0.000000       35.52069 
1 1 1 -5  -25 8  o 71.808  30.338  1.3150    9.0359  -4.2612   10.777  14.514    16.580  68.639  30.910  114.951 43.528  -46.31209      53.38617 
1 1 1 -5  -25 9  o 183.934 31.174  44.078    13.349  47.380    17.804  39.839    20.175  186.516 40.687  168.226 47.566  18.29019       62.59381 
1 1 1 -5  -25 10 o 88.402  39.336  -3.3999   16.899  0.0000    0.0000  -3.3999   16.899  ?       ?       88.402  39.336  0.000000       39.33600 
1 1 1 -5  -25 11 o 101.719 34.410  12.746    10.045  10.199    12.375  17.665    17.199  99.322  37.606  121.812 44.680  -22.49062      58.39920 
1 1 1 -5  -25 12 o 216.971 26.955  59.972    13.816  66.334    18.068  51.015    21.440  224.880 34.369  190.488 46.931  34.39159       58.17008 
1 1 1 -5  -25 13 o 171.991 31.709  38.786    12.681  38.786    12.681  0.0000    0.0000  171.991 31.709  ?       ?       0.000000       31.70852 
1 1 1 -5  -25 14 o 252.585 20.346  79.375    12.302  65.392    15.512  103.078   20.196  225.543 29.170  283.437 29.968  -57.89400      41.82053 
1 1 1 -5  -25 15 o 105.181 35.015  13.947    10.405  19.745    13.918  6.6007    15.666  122.768 40.484  99.111  40.749  23.65649       57.44094 
1 1 1 -5  -25 16 o 260.344 45.621  94.160    27.629  0.0000    0.0000  94.160    27.629  ?       ?       260.344 45.621  0.000000       45.62061 
1 1 1 -5  -25 17 o 271.793 24.811  93.423    16.101  78.751    19.900  121.232   27.397  244.130 34.743  300.877 38.606  -56.74733      51.93760 
1 1 1 -5  -25 18 o 75.763  31.614  2.5207    9.6240  1.1095    14.318  3.6838    12.998  86.834  37.472  87.466  36.636  -0.6323929     52.40526 
1 1 1 -5  -25 19 o 71.189  30.978  -0.4597   9.9517  11.496    12.980  -17.5107  15.501  102.097 38.546  69.382  33.120  32.71481       50.82079 
1 1 1 -5  -25 20 o 531.250 37.795  379.160   48.157  379.160   48.157  0.0000    0.0000  531.250 37.795  ?       ?       0.000000       37.79457 
1 1 1 -5  -25 21 o 216.645 28.526  61.226    14.558  56.607    19.208  67.460    22.316  200.592 41.047  217.211 44.063  -16.61818      60.22008 
1 1 1 -5  -25 22 o 262.952 21.679  87.410    13.640  84.542    19.383  90.224    19.199  251.635 32.676  261.219 31.051  -9.584259      45.07641 
1 1 1 -5  -25 23 o 247.096 45.694  89.639    26.255  0.0000    0.0000  89.639    26.255  ?       ?       247.096 45.694  0.000000       45.69398 
1 1 1 -5  -25 24 o 87.302  33.660  8.0615    10.032  14.254    14.499  2.3740    13.895  107.347 40.691  85.512  36.908  21.83517       54.93598 
1 1 1 -5  -25 25 o 98.368  35.300  12.442    10.658  13.379    13.699  11.005    16.965  103.884 39.512  103.893 42.525  -0.8659363E-02 58.04795 
1 1 1 -5  -25 26 o 211.229 34.478  62.530    16.976  62.530    16.976  0.0000    0.0000  211.229 34.478  ?       ?       0.000000       34.47802 
1 1 1 -5  -25 27 o 74.940  29.469  5.4400    7.8104  8.1225    15.586  4.5404    9.0254  95.798  40.121  75.922  31.040  19.87630       50.72620 
1 1 1 -5  -25 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -25 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -25 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -24 1  o 93.415  25.168  11.311    5.8027  10.018    7.7570  12.954    8.7438  90.446  30.235  100.720 31.998  -10.27392      44.02319 
1 1 1 -5  -24 2  o 240.010 28.943  73.773    16.433  0.0000    0.0000  73.773    16.433  ?       ?       240.010 28.943  0.000000       28.94321 
1 1 1 -5  -24 3  o 97.199  26.328  12.239    6.3299  6.8113    8.3213  19.694    9.7514  82.437  30.919  122.030 32.515  -39.59272      44.86861 
1 1 1 -5  -24 4  o 328.345 17.196  132.534   13.584  134.940   17.299  128.666   21.937  329.502 21.870  318.363 28.855  11.13892       36.20664 
1 1 1 -5  -24 5  o 357.717 18.140  157.454   15.615  168.626   21.866  145.828   22.306  367.243 24.808  340.109 27.397  27.13358       36.96023 
1 1 1 -5  -24 6  o 194.486 22.726  47.407    10.470  47.407    10.470  0.0000    0.0000  194.486 22.726  ?       ?       0.000000       22.72562 
1 1 1 -5  -24 7  o 261.595 17.315  84.145    10.874  84.223    13.355  83.990    18.730  260.465 21.427  256.382 30.881  4.082703       37.58658 
1 1 1 -5  -24 8  o 81.127  29.022  7.2082    7.1977  5.2590    8.9644  10.745    12.075  80.578  31.605  100.632 37.344  -20.05403      48.92280 
1 1 1 -5  -24 9  o 143.461 41.146  27.560    14.990  0.0000    0.0000  27.560    14.990  ?       ?       143.461 41.146  0.000000       41.14626 
1 1 1 -5  -24 10 o 146.855 30.589  28.064    10.493  33.359    14.983  22.967    14.698  157.717 39.452  132.342 41.413  25.37569       57.19730 
1 1 1 -5  -24 11 o 457.453 22.329  259.014   24.586  242.088   40.269  269.072   31.043  431.415 39.087  463.096 27.895  -31.68106      48.02011 
1 1 1 -5  -24 12 o 280.307 26.498  98.748    17.719  98.748    17.719  0.0000    0.0000  280.307 26.498  ?       ?       0.000000       26.49846 
1 1 1 -5  -24 13 o 159.312 32.026  33.145    11.890  49.466    15.420  9.2091    18.673  194.708 34.042  110.582 44.857  84.12645       56.31187 
1 1 1 -5  -24 14 o 69.652  30.753  -2.2449   10.133  -9.0042   12.227  12.578    18.106  67.970  31.470  114.831 44.954  -46.86115      54.87454 
1 1 1 -5  -24 15 o 441.276 31.767  248.262   33.616  0.0000    0.0000  248.262   33.616  ?       ?       441.276 31.767  0.000000       31.76663 
1 1 1 -5  -24 16 o 680.174 28.888  584.334   47.329  599.645   66.415  568.536   67.464  674.173 40.999  653.665 42.989  20.50739       59.40515 
1 1 1 -5  -24 17 o 388.895 23.165  188.686   21.651  178.773   26.584  208.211   37.310  374.678 29.630  396.813 39.468  -22.13562      49.35247 
1 1 1 -5  -24 18 o 91.958  32.552  9.8062    9.0334  5.0216    12.442  15.140    13.137  88.939  36.413  111.392 39.271  -22.45294      53.55476 
1 1 1 -5  -24 19 o 348.944 38.063  161.645   31.546  161.645   31.546  0.0000    0.0000  348.944 38.063  ?       ?       0.000000       38.06271 
1 1 1 -5  -24 20 o 252.349 26.579  81.216    15.950  76.033    20.722  88.751    24.984  238.193 37.254  254.344 42.163  -16.15047      56.26385 
1 1 1 -5  -24 21 o 128.946 30.930  22.207    9.5048  9.6796    12.910  37.034    14.045  98.285  38.106  164.959 36.258  -66.67343      52.59931 
1 1 1 -5  -24 22 o 212.717 44.911  64.593    22.339  0.0000    0.0000  64.593    22.339  ?       ?       212.717 44.911  0.000000       44.91142 
1 1 1 -5  -24 23 o 182.206 28.335  43.530    12.059  54.503    18.827  35.896    15.704  196.598 40.995  158.932 40.741  37.66533       57.79641 
1 1 1 -5  -24 24 o 281.829 20.116  99.821    13.597  80.770    18.555  121.916   19.983  246.093 31.987  306.714 27.270  -60.62091      42.03351 
1 1 1 -5  -24 25 o 164.391 38.141  38.473    14.844  38.473    14.844  0.0000    0.0000  164.391 38.141  ?       ?       0.000000       38.14147 
1 1 1 -5  -24 26 o 69.865  30.127  0.8382    9.2420  2.5380    15.055  -0.1897   11.708  88.010  38.201  75.627  33.236  12.38302       50.63572 
1 1 1 -5  -24 27 o 161.323 29.147  35.375    10.934  25.004    13.735  53.321    18.067  129.813 39.937  189.800 40.654  -59.98718      56.98856 
1 1 1 -5  -24 28 o 124.941 48.960  23.268    21.496  0.0000    0.0000  23.268    21.496  ?       ?       124.941 48.960  0.000000       48.96046 
1 1 1 -5  -24 29 o 58.302  28.042  -13.6505  11.585  -7.1096   14.056  -27.5105  20.461  72.042  33.488  72.072  35.256  -0.2946472E-01 48.62539 
1 1 1 -5  -24 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -24 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -23 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -23 2  o 481.580 19.272  285.314   22.361  293.466   28.951  273.261   35.205  485.467 24.784  463.994 31.616  21.47305       40.17251 
1 1 1 -5  -23 3  o 138.368 21.186  24.080    6.8522  9.9424    9.2011  41.684    10.267  93.340  32.870  182.079 23.936  -88.73891      40.66168 
1 1 1 -5  -23 4  o 403.664 18.786  200.033   18.258  203.265   25.514  196.642   26.138  403.710 26.321  396.484 27.476  7.225861       38.04927 
1 1 1 -5  -23 5  o 128.999 26.908  21.392    8.1086  21.392    8.1086  0.0000    0.0000  128.999 26.908  ?       ?       0.000000       26.90832 
1 1 1 -5  -23 6  o 185.673 21.295  42.871    9.3730  37.411    12.022  51.334    14.967  170.736 30.275  200.049 32.073  -29.31406      44.10520 
1 1 1 -5  -23 7  o 150.927 18.193  28.228    6.4955  23.462    8.2770  35.868    10.480  135.501 26.250  168.224 26.695  -32.72224      37.43891 
1 1 1 -5  -23 8  o 503.638 28.056  316.040   33.979  0.0000    0.0000  316.040   33.979  ?       ?       503.638 28.056  0.000000       28.05619 
1 1 1 -5  -23 9  o 194.623 23.794  47.321    10.948  57.167    14.748  35.236    16.339  212.398 29.560  162.733 41.473  49.66534       50.92944 
1 1 1 -5  -23 10 o 250.298 19.327  77.100    11.588  85.073    15.211  66.070    17.891  261.572 24.367  227.134 33.642  34.43863       41.53936 
1 1 1 -5  -23 11 o 369.890 24.007  169.345   21.322  169.345   21.322  0.0000    0.0000  369.890 24.007  ?       ?       0.000000       24.00654 
1 1 1 -5  -23 12 o 295.292 20.346  107.379   14.416  109.153   20.378  105.601   20.398  294.786 29.008  289.685 29.581  5.100952       41.43085 
1 1 1 -5  -23 13 o 251.312 19.771  77.843    11.899  74.939    15.078  82.637    19.374  244.753 25.909  254.824 32.211  -10.07086      41.33786 
1 1 1 -5  -23 14 o 158.649 36.540  33.160    13.707  0.0000    0.0000  33.160    13.707  ?       ?       158.649 36.540  0.000000       36.54043 
1 1 1 -5  -23 15 o 389.851 27.140  189.904   25.384  200.565   33.857  176.220   38.359  395.835 35.816  365.389 44.395  30.44531       57.04106 
1 1 1 -5  -23 16 o 456.062 21.794  256.830   23.927  253.266   28.854  264.674   42.810  450.393 26.655  451.596 39.669  -1.202454      47.79221 
1 1 1 -5  -23 17 o 312.478 18.925  120.239   14.210  122.240   19.068  117.740   21.310  312.605 25.486  305.066 29.293  7.539337       38.82845 
1 1 1 -5  -23 18 o 132.720 43.072  23.073    15.784  23.073    15.784  0.0000    0.0000  132.720 43.072  ?       ?       0.000000       43.07238 
1 1 1 -5  -23 19 o 510.668 23.284  324.553   28.631  331.051   41.945  318.885   39.176  506.826 34.486  498.980 32.700  7.845764       47.52461 
1 1 1 -5  -23 20 o 288.820 21.908  104.038   15.162  99.616    18.793  112.283   25.661  279.659 28.220  291.664 37.295  -12.00485      46.76867 
1 1 1 -5  -23 21 o 238.216 31.610  73.775    17.731  0.0000    0.0000  73.775    17.731  ?       ?       238.216 31.610  0.000000       31.61010 
1 1 1 -5  -23 22 f 299.677 28.359  115.091   20.274  92.213    26.744  145.999   31.085  257.366 44.662  328.976 39.957  -71.60953      59.92682 
1 1 1 -5  -23 23 o 278.823 20.427  97.158    13.655  92.561    17.455  104.410   21.921  268.570 27.299  281.811 32.834  -13.24100      42.70025 
1 1 1 -5  -23 24 o 133.864 38.603  24.940    13.160  24.940    13.160  0.0000    0.0000  133.864 38.603  ?       ?       0.000000       38.60256 
1 1 1 -5  -23 25 o 196.966 25.400  50.136    11.798  81.342    19.938  33.324    14.634  245.382 34.617  153.264 39.351  92.11726       52.40989 
1 1 1 -5  -23 26 o 132.278 34.208  24.354    11.005  28.212    15.606  20.538    15.521  138.969 42.537  121.733 42.706  17.23548       60.27569 
1 1 1 -5  -23 27 o 295.786 47.516  132.399   32.783  0.0000    0.0000  132.399   32.783  ?       ?       295.786 47.516  0.000000       47.51644 
1 1 1 -5  -23 28 o 107.123 37.766  15.733    12.149  19.893    15.100  8.1005    20.455  117.765 42.046  104.020 44.838  13.74524       61.46753 
1 1 1 -5  -23 29 o 134.750 34.655  26.241    11.337  21.354    14.948  32.860    17.395  119.849 41.919  143.771 45.061  -23.92178      61.54428 
1 1 1 -5  -23 30 o 116.512 33.473  19.664    9.9125  17.614    12.112  23.823    17.251  110.010 37.772  123.466 44.830  -13.45521      58.62129 
1 1 1 -5  -23 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -23 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -22 1  o 333.179 23.034  137.427   18.414  111.094   33.742  148.596   21.974  286.056 50.715  345.117 26.578  -59.06165      57.25719 
1 1 1 -5  -22 2  o 284.245 20.429  99.525    13.925  109.898   18.561  86.167    21.062  296.920 26.160  259.558 34.463  37.36279       43.26670 
1 1 1 -5  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -22 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -22 5  o 378.972 17.617  175.470   16.074  159.213   22.281  193.112   23.211  358.428 25.924  395.467 24.430  -37.03885      35.62146 
1 1 1 -5  -22 6  o 208.604 14.662  53.137    7.3368  59.006    9.5483  44.677    11.464  219.227 18.205  188.786 25.830  30.44005       31.60030 
1 1 1 -5  -22 7  o 75.649  32.435  -0.0679   10.596  0.0000    0.0000  -0.0679   10.596  ?       ?       75.649  32.435  0.000000       32.43457 
1 1 1 -5  -22 8  o 336.199 22.721  139.154   18.333  127.174   24.665  153.943   27.405  318.053 32.582  350.120 32.804  -32.06699      46.23546 
1 1 1 -5  -22 9  o 435.943 21.535  233.121   22.595  256.292   30.129  203.339   34.157  454.878 27.565  401.514 35.606  53.36359       45.02887 
1 1 1 -5  -22 10 o 179.197 38.220  41.840    16.030  41.840    16.030  0.0000    0.0000  179.197 38.220  ?       ?       0.000000       38.21954 
1 1 1 -5  -22 11 o 288.064 19.927  101.834   13.773  106.693   22.254  98.817    17.535  291.175 32.194  282.117 26.039  9.058807       41.40642 
1 1 1 -5  -22 12 o 472.938 23.490  275.225   26.737  261.730   34.844  294.548   41.694  457.596 31.737  483.240 35.996  -25.64362      47.98931 
1 1 1 -5  -22 13 o 98.792  40.095  6.0117    14.928  0.0000    0.0000  6.0117    14.928  ?       ?       98.792  40.095  0.000000       40.09487 
1 1 1 -5  -22 14 o 343.424 28.929  147.237   23.762  196.195   37.664  114.865   30.627  390.973 40.487  296.508 44.127  94.46555       59.88666 
1 1 1 -5  -22 15 o 177.583 22.420  39.304    9.3982  24.585    13.028  55.277    13.571  137.148 38.024  209.640 27.474  -72.49252      46.91159 
1 1 1 -5  -22 16 o 197.955 22.840  48.795    10.716  48.710    15.549  48.872    14.788  194.205 34.424  195.183 32.526  -0.9772797     47.35990 
1 1 1 -5  -22 17 o 140.168 43.389  25.670    16.183  25.670    16.183  0.0000    0.0000  140.168 43.389  ?       ?       0.000000       43.38938 
1 1 1 -5  -22 18 o 599.587 26.330  447.157   38.021  399.210   54.254  493.430   53.298  555.167 40.763  622.402 35.619  -67.23553      54.13255 
1 1 1 -5  -22 19 o 264.274 21.818  86.642    13.797  91.262    16.446  75.663    25.350  269.960 25.537  236.265 46.098  33.69464       52.69907 
1 1 1 -5  -22 20 o 328.342 32.898  138.144   25.727  0.0000    0.0000  138.144   25.727  ?       ?       328.342 32.898  0.000000       32.89838 
1 1 1 -5  -22 21 o 414.267 29.660  217.919   29.468  188.765   38.655  258.365   45.530  375.053 43.497  439.282 43.502  -64.22873      61.51755 
1 1 1 -5  -22 22 o 255.106 20.702  81.045    12.640  77.487    16.185  86.610    20.240  246.475 27.677  257.796 33.296  -11.32112      43.29753 
1 1 1 -5  -22 23 o 210.382 30.336  57.546    14.963  57.546    14.963  0.0000    0.0000  210.382 30.336  ?       ?       0.000000       30.33566 
1 1 1 -5  -22 24 f 115.123 32.137  17.709    9.2713  35.511    15.651  8.0844    11.508  159.551 40.551  92.136  35.905  67.41508       54.16253 
1 1 1 -5  -22 25 o 204.549 23.958  53.379    11.607  44.221    16.878  61.597    15.988  177.623 40.288  215.893 31.611  -38.26974      51.20955 
1 1 1 -5  -22 26 o 204.693 26.447  54.355    12.764  50.668    15.451  62.280    22.654  193.094 34.405  205.528 46.718  -12.43439      58.01969 
1 1 1 -5  -22 27 o 251.729 44.271  92.240    25.923  64.139    52.413  101.340   29.827  178.904 74.140  258.657 49.568  -79.75388      89.18345 
1 1 1 -5  -22 28 o 223.223 26.194  65.316    13.848  72.873    19.414  57.489    19.758  228.032 36.494  196.961 42.779  31.07056       56.23068 
1 1 1 -5  -22 29 o 128.676 34.669  23.742    11.011  22.722    14.036  25.373    17.753  123.913 40.644  129.028 45.639  -5.115425      61.11322 
1 1 1 -5  -22 30 o 177.281 31.500  43.760    12.988  43.760    12.988  0.0000    0.0000  177.281 31.500  ?       ?       0.000000       31.49984 
1 1 1 -5  -22 31 o 94.718  36.072  11.437    11.427  10.488    11.519  69.965    90.473  92.752  35.985  150.075 73.565  -57.32298      81.89426 
1 1 1 -5  -22 32 o 252.645 28.677  87.993    17.182  93.014    21.353  78.769    28.941  251.031 36.284  201.978 56.922  49.05325       67.50314 
1 1 1 -5  -21 1  o 639.569 32.755  511.726   50.408  498.993   69.734  525.659   72.951  620.291 46.914  635.821 47.876  -15.52924      67.02968 
1 1 1 -5  -21 2  o 477.080 18.531  277.947   21.303  278.855   26.860  276.409   34.975  476.224 23.434  470.960 30.932  5.264191       38.80625 
1 1 1 -5  -21 3  o 299.649 27.525  111.545   19.690  111.545   19.690  0.0000    0.0000  299.649 27.525  ?       ?       0.000000       27.52486 
1 1 1 -5  -21 4  o 136.034 17.883  22.903    5.7311  25.180    7.2694  19.164    9.3160  141.937 21.919  122.132 31.417  19.80508       38.30763 
1 1 1 -5  -21 5  o 177.431 18.676  38.748    7.8803  38.006    9.9321  40.009    12.947  174.566 24.218  177.420 31.373  -2.853455      39.63339 
1 1 1 -5  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -21 7  o 564.774 23.675  390.832   32.209  407.868   45.633  373.920   45.468  572.951 33.131  547.827 34.554  25.12366       47.87134 
1 1 1 -5  -21 8  f 600.666 21.963  441.029   31.796  453.073   44.333  428.273   45.626  605.381 30.431  587.671 32.283  17.71027       44.36487 
1 1 1 -5  -21 9  o 209.750 33.425  55.726    16.359  55.726    16.359  0.0000    0.0000  209.750 33.425  ?       ?       0.000000       33.42546 
1 1 1 -5  -21 10 o 75.986  33.229  -2.1002   11.574  -3.1667   12.342  5.6753    33.324  77.022  33.976  136.878 58.065  -59.85625      67.27492 
1 1 1 -5  -21 11 o 361.486 20.987  159.915   18.237  164.912   23.192  151.819   29.520  365.665 26.450  347.742 35.667  17.92227       44.40410 
1 1 1 -5  -21 12 o 337.913 19.646  139.596   15.958  149.462   24.361  132.180   21.121  347.068 29.348  326.945 26.998  20.12354       39.87787 
1 1 1 -5  -21 13 f 322.522 27.816  128.921   21.447  0.0000    0.0000  128.921   21.447  ?       ?       322.522 27.816  0.000000       27.81596 
1 1 1 -5  -21 14 o 367.242 18.477  164.682   16.329  169.410   22.294  159.210   23.984  370.735 25.055  358.449 27.936  12.28665       37.52573 
1 1 1 -5  -21 15 o 236.441 22.464  69.030    12.669  75.784    15.732  56.566    21.371  246.704 26.846  207.379 44.048  39.32486       51.58387 
1 1 1 -5  -21 16 o 407.594 33.148  208.397   32.337  208.397   32.337  0.0000    0.0000  407.594 33.148  ?       ?       0.000000       33.14787 
1 1 1 -5  -21 17 o 260.588 22.292  83.865    13.890  72.099    18.942  97.548    20.428  237.886 33.943  278.455 30.907  -40.56859      45.90652 
1 1 1 -5  -21 18 o 565.021 28.896  397.578   39.286  351.091   49.791  474.256   63.946  523.808 39.667  605.278 44.062  -81.46973      59.28717 
1 1 1 -5  -21 19 o 388.571 31.912  190.392   29.674  0.0000    0.0000  190.392   29.674  ?       ?       388.571 31.912  0.000000       31.91240 
1 1 1 -5  -21 20 o 159.974 34.805  33.558    13.059  24.248    16.408  49.648    21.570  136.716 43.876  190.738 47.120  -54.02275      64.38499 
1 1 1 -5  -21 21 o 495.571 24.221  305.064   28.891  324.482   41.003  285.917   40.714  504.461 33.863  471.770 36.019  32.69083       49.43787 
1 1 1 -5  -21 22 o 223.754 24.092  62.871    12.809  53.556    15.230  85.388    23.679  203.280 32.098  253.480 40.020  -50.20044      51.30169 
1 1 1 -5  -21 23 o 358.623 28.917  163.585   24.824  163.585   24.824  0.0000    0.0000  358.623 28.917  ?       ?       0.000000       28.91722 
1 1 1 -5  -21 24 f 106.310 33.606  14.639    9.6555  23.393    14.607  7.8457    12.867  131.449 41.306  95.018  37.680  36.43154       55.91070 
1 1 1 -5  -21 25 o 241.667 27.437  75.007    15.725  77.901    19.713  69.942    26.075  242.183 34.706  218.667 50.423  23.51630       61.21323 
1 1 1 -5  -21 26 o 216.915 47.331  68.408    24.088  0.0000    0.0000  68.408    24.088  ?       ?       216.915 47.331  0.000000       47.33051 
1 1 1 -5  -21 27 o 76.033  31.103  3.8156    9.0686  2.9420    11.084  5.5844    15.772  80.048  33.698  95.569  40.213  -15.52074      52.46584 
1 1 1 -5  -21 28 o 217.545 25.439  61.422    13.109  53.211    17.833  71.074    19.335  193.185 39.569  226.350 36.633  -33.16446      53.92290 
1 1 1 -5  -21 29 o 218.865 36.809  67.588    18.760  67.588    18.760  0.0000    0.0000  218.865 36.809  ?       ?       0.000000       36.80937 
1 1 1 -5  -21 30 o 130.104 32.367  23.930    10.125  16.535    11.572  48.080    20.911  108.440 36.929  171.890 48.366  -63.45026      60.85209 
1 1 1 -5  -21 31 o 89.997  33.476  10.105    9.7140  9.8880    11.091  10.820    20.127  91.410  35.353  105.114 44.876  -13.70387      57.12841 
1 1 1 -5  -21 32 o 152.680 52.228  43.005    23.151  0.0000    0.0000  43.005    23.151  ?       ?       152.680 52.228  0.000000       52.22847 
1 1 1 -5  -21 33 o 122.767 34.338  22.582    10.573  23.204    13.304  21.516    17.422  121.292 39.557  116.318 44.482  4.974236       59.52618 
1 1 1 -5  -20 1  o 268.368 19.207  88.162    12.362  90.857    16.431  84.648    18.765  271.077 25.403  260.214 30.445  10.86276       39.65101 
1 1 1 -5  -20 2  o 235.705 25.265  68.786    14.153  68.786    14.153  0.0000    0.0000  235.705 25.265  ?       ?       0.000000       25.26476 
1 1 1 -5  -20 3  o 86.617  23.121  9.4790    4.9252  6.7613    6.1573  14.307    8.2069  77.931  26.925  106.486 30.414  -28.55441      40.61978 
1 1 1 -5  -20 4  o 558.913 25.792  383.030   34.708  368.683   52.879  393.890   46.005  542.105 40.701  563.619 33.967  -21.51392      53.01273 
1 1 1 -5  -20 5  o 235.541 23.087  68.307    12.960  0.0000    0.0000  68.307    12.960  ?       ?       235.541 23.087  0.000000       23.08722 
1 1 1 -5  -20 6  o 253.873 16.732  78.558    10.198  79.155    12.574  77.410    17.433  254.202 20.667  249.484 29.514  4.717224       36.03069 
1 1 1 -5  -20 7  o 289.153 18.343  101.977   12.739  109.129   16.563  91.620    19.932  298.270 23.183  271.354 30.979  26.91605       38.69357 
1 1 1 -5  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -20 9  f 330.655 38.798  137.442   30.383  137.442   30.383  0.0000    0.0000  330.655 38.798  ?       ?       0.000000       38.79759 
1 1 1 -5  -20 10 o 689.671 24.588  581.557   40.874  561.266   56.527  603.792   59.174  673.191 34.900  698.126 35.223  -24.93518      49.58475 
1 1 1 -5  -20 11 f 387.796 17.769  183.032   16.592  187.614   22.445  177.512   24.637  391.356 23.869  379.844 27.043  11.51172       36.07020 
1 1 1 -5  -20 12 o 324.454 27.567  129.894   21.390  0.0000    0.0000  129.894   21.390  ?       ?       324.454 27.567  0.000000       27.56734 
1 1 1 -5  -20 13 o 273.865 23.520  92.225    15.400  80.901    20.719  106.203   23.020  253.546 34.763  291.516 33.306  -37.97032      48.14297 
1 1 1 -5  -20 14 o 335.503 20.455  137.604   16.489  135.367   20.239  142.021   28.438  331.609 25.475  336.716 35.518  -5.106079      43.70923 
1 1 1 -5  -20 15 o 104.940 35.148  12.964    10.482  12.964    10.482  0.0000    0.0000  104.940 35.148  ?       ?       0.000000       35.14807 
1 1 1 -5  -20 16 o 355.303 21.648  154.694   18.481  166.184   28.635  146.490   24.195  364.867 32.859  343.534 29.457  21.33307       44.12957 
1 1 1 -5  -20 17 o 102.664 35.924  11.873    10.978  12.116    13.301  11.355    19.445  107.505 39.314  117.960 46.464  -10.45589      60.86407 
1 1 1 -5  -20 18 o 415.487 32.010  215.774   31.862  0.0000    0.0000  215.774   31.862  ?       ?       415.487 32.010  0.000000       32.01031 
1 1 1 -5  -20 19 o 367.543 22.660  166.367   20.010  156.825   24.468  185.634   34.769  354.636 28.826  381.598 38.256  -26.96228      47.90042 
1 1 1 -5  -20 20 o 150.618 33.444  29.508    11.844  26.390    16.208  33.081    17.351  142.174 43.316  157.650 43.948  -15.47627      61.70636 
1 1 1 -5  -20 21 o 75.505  32.865  -1.1858   11.209  -2.2275   14.329  0.4563    17.991  83.861  36.815  97.426  42.023  -13.56543      55.86871 
1 1 1 -5  -20 22 o 103.484 37.513  11.896    12.073  11.896    12.073  0.0000    0.0000  103.484 37.513  ?       ?       0.000000       37.51320 
1 1 1 -5  -20 23 o 103.552 31.639  13.719    8.6392  27.103    12.020  -0.5845   12.426  142.852 35.106  79.929  34.699  62.92246       49.36074 
1 1 1 -5  -20 24 o 148.794 34.535  29.540    12.166  13.741    15.564  54.353    19.506  112.056 42.231  199.572 41.825  -87.51655      59.43715 
1 1 1 -5  -20 25 o 237.899 34.442  74.634    19.207  0.0000    0.0000  74.634    19.207  ?       ?       237.899 34.442  0.000000       34.44210 
1 1 1 -5  -20 26 o 63.251  28.386  -3.1939   9.0019  -10.4661  10.981  11.706    15.718  61.203  28.818  107.104 41.898  -45.90046      50.85173 
1 1 1 -5  -20 27 o 106.301 32.637  15.008    9.1782  22.439    11.304  0.6312    15.723  127.899 35.405  88.958  38.820  38.94086       52.53993 
1 1 1 -5  -20 28 o 146.226 39.874  30.545    14.462  30.545    14.462  0.0000    0.0000  146.226 39.874  ?       ?       0.000000       39.87411 
1 1 1 -5  -20 29 o 154.218 33.663  32.990    12.181  27.845    14.758  43.984    21.574  137.970 41.181  167.120 49.769  -29.15018      64.59730 
1 1 1 -5  -20 30 o 67.097  29.492  -0.5474   9.2221  -0.9314   10.583  0.6643    18.798  70.846  31.348  92.768  41.370  -21.92230      51.90533 
1 1 1 -5  -20 31 o 84.687  37.942  -0.5199   16.009  0.0000    0.0000  -0.5199   16.009  ?       ?       84.687  37.942  0.000000       37.94244 
1 1 1 -5  -20 32 o 125.775 33.786  23.048    10.476  21.049    13.070  26.639    17.520  118.139 39.242  128.719 45.354  -10.57997      59.97423 
1 1 1 -5  -20 33 o 215.964 26.684  63.446    13.617  66.690    18.317  59.439    20.359  210.933 37.336  190.096 45.054  20.83699       58.51375 
1 1 1 -5  -20 34 o 107.660 38.553  17.505    12.705  17.505    12.705  0.0000    0.0000  107.660 38.553  ?       ?       0.000000       38.55285 
1 1 1 -5  -19 1  o 157.443 26.161  31.095    9.5951  31.095    9.5951  0.0000    0.0000  157.443 26.161  ?       ?       0.000000       26.16116 
1 1 1 -5  -19 2  o 359.814 14.697  157.161   12.740  157.460   17.122  156.789   19.070  359.339 19.813  358.115 22.166  1.223602       29.72985 
1 1 1 -5  -19 3  o 194.656 19.830  46.524    9.1891  37.619    12.019  59.052    14.256  172.819 29.888  218.025 27.710  -45.20670      40.75681 
1 1 1 -5  -19 4  o 418.370 37.137  217.855   37.121  0.0000    0.0000  217.855   37.121  ?       ?       418.370 37.137  0.000000       37.13714 
1 1 1 -5  -19 5  o 986.422 40.097  1208.09   95.289  1225.68   133.568 1189.86   135.984 980.176 56.686  963.826 58.718  16.34979       81.61556 
1 1 1 -5  -19 6  o 515.008 19.049  322.525   23.644  317.764   32.791  327.681   34.125  509.380 26.758  517.101 27.433  -7.720795      38.32207 
1 1 1 -5  -19 7  o 516.493 29.316  327.561   36.405  335.755   50.432  318.645   52.605  518.976 40.574  504.254 43.641  14.72183       59.58786 
1 1 1 -5  -19 8  o 198.104 33.968  49.550    15.661  49.550    15.661  0.0000    0.0000  198.104 33.968  ?       ?       0.000000       33.96806 
1 1 1 -5  -19 9  o 300.335 19.673  110.037   14.186  115.631   17.881  100.537   23.304  307.076 24.318  283.806 34.735  23.26941       42.40113 
1 1 1 -5  -19 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -19 11 o 425.162 78.206  246.152   77.316  0.0000    0.0000  246.152   77.316  ?       ?       425.162 78.206  0.000000       78.20573 
1 1 1 -5  -19 12 o 534.823 31.125  352.216   40.015  314.592   54.505  396.200   58.932  499.663 45.688  562.086 43.773  -62.42374      63.27317 
1 1 1 -5  -19 13 o 623.082 26.831  475.536   40.266  479.531   53.215  470.185   61.589  622.310 35.568  613.255 41.850  9.055054       54.92240 
1 1 1 -5  -19 14 o 177.500 27.264  39.411    11.310  39.411    11.310  0.0000    0.0000  177.500 27.264  ?       ?       0.000000       27.26396 
1 1 1 -5  -19 15 o 267.078 17.729  87.008    11.367  81.068    15.223  94.494    17.089  256.435 24.902  276.820 25.870  -20.38522      35.90763 
1 1 1 -5  -19 16 o 500.926 33.281  311.125   40.020  269.839   53.833  362.130   59.835  459.105 49.342  533.888 46.898  -74.78336      68.07378 
1 1 1 -5  -19 17 o 230.335 28.221  66.096    15.366  0.0000    0.0000  66.096    15.366  ?       ?       230.335 28.221  0.000000       28.22127 
1 1 1 -5  -19 18 o 66.224  31.239  -14.0385  13.010  20.318    34.075  -19.9011  14.076  153.994 61.237  64.637  31.042  89.35768       68.65563 
1 1 1 -5  -19 19 o 509.981 21.077  318.252   25.895  305.036   34.747  334.759   38.834  496.214 29.133  518.971 31.138  -22.75690      42.64134 
1 1 1 -5  -19 20 f 98.904  36.836  9.7674    11.769  10.372    14.866  8.7529    19.263  106.701 41.017  113.050 45.668  -6.348900      61.38369 
1 1 1 -5  -19 21 o 325.982 36.545  135.568   28.267  135.568   28.267  0.0000    0.0000  325.982 36.545  ?       ?       0.000000       36.54536 
1 1 1 -5  -19 22 o 160.109 26.227  32.519    9.7870  23.549    12.744  45.413    15.280  134.027 37.773  186.892 35.155  -52.86505      51.60154 
1 1 1 -5  -19 23 o 126.756 32.703  21.040    10.074  27.573    12.022  5.6326    18.462  144.641 34.842  105.290 43.848  39.35107       56.00575 
1 1 1 -5  -19 24 o 291.733 31.679  108.898   21.954  0.0000    0.0000  108.898   21.954  ?       ?       291.733 31.679  0.000000       31.67892 
1 1 1 -5  -19 25 o 83.660  33.204  5.5334    9.9997  0.6376    12.981  12.678    15.682  83.089  35.766  110.139 42.181  -27.04990      55.30365 
1 1 1 -5  -19 26 o 231.159 26.310  68.156    14.422  74.443    18.209  57.575    23.623  238.533 32.461  199.613 49.311  38.92010       59.03658 
1 1 1 -5  -19 27 o 246.443 26.623  77.851    15.589  77.851    15.589  0.0000    0.0000  246.443 26.623  ?       ?       0.000000       26.62288 
1 1 1 -5  -19 28 o 118.676 31.052  19.015    8.9977  22.270    10.957  12.273    15.768  127.358 34.699  107.100 41.944  20.25731       54.43600 
1 1 1 -5  -19 29 o 165.416 28.498  36.332    10.970  42.159    14.725  29.065    16.445  173.982 36.236  140.850 43.763  33.13164       56.81730 
1 1 1 -5  -19 30 o 151.927 44.249  35.040    17.213  0.0000    0.0000  35.040    17.213  ?       ?       151.927 44.249  0.000000       44.24903 
1 1 1 -5  -19 31 o 112.050 30.769  17.531    8.5764  23.420    10.056  1.8203    16.425  128.766 32.384  88.891  39.205  39.87535       50.85019 
1 1 1 -5  -19 32 o 122.609 30.307  21.153    8.9193  34.040    10.640  -9.3079   16.358  157.206 29.107  75.832  35.537  81.37445       45.93535 
1 1 1 -5  -19 33 o 76.802  31.367  5.2006    9.2046  14.992    11.400  -13.1355  15.601  102.472 36.539  69.761  33.280  32.71121       49.42371 
1 1 1 -5  -19 34 o 126.417 37.693  24.885    12.369  25.537    12.440  -31.5613  115.810 128.045 37.706  126.464 64.575  1.581055       74.77760 
1 1 1 -5  -18 1  o 546.341 18.934  362.851   24.936  360.493   34.490  365.433   36.094  542.774 26.400  546.187 27.461  -3.413269      38.09244 
1 1 1 -5  -18 2  o 320.905 21.147  125.715   16.292  122.442   21.875  129.791   24.413  315.109 29.083  323.898 31.622  -8.788544      42.96268 
1 1 1 -5  -18 3  o 423.370 37.918  222.767   38.347  0.0000    0.0000  222.767   38.347  ?       ?       423.370 37.918  0.000000       37.91814 
1 1 1 -5  -18 4  o 782.144 28.791  748.617   54.272  727.402   71.087  778.260   84.030  766.868 38.520  790.300 44.218  -23.43152      58.64294 
1 1 1 -5  -18 5  o 419.578 20.123  214.265   20.325  218.182   27.268  209.368   30.488  422.057 26.901  412.469 30.840  9.588043       40.92352 
1 1 1 -5  -18 6  o 407.647 18.804  202.055   18.456  212.424   28.015  194.103   24.532  416.194 28.046  398.281 25.650  17.91223       38.00613 
1 1 1 -5  -18 7  o 661.948 39.783  542.933   63.283  542.933   63.283  0.0000    0.0000  661.948 39.783  ?       ?       0.000000       39.78269 
1 1 1 -5  -18 8  o 220.829 22.174  59.871    11.662  59.853    15.870  59.891    17.195  219.101 30.855  218.531 33.671  0.5695801      45.67021 
1 1 1 -5  -18 9  o 129.644 27.147  21.260    8.2241  22.301    10.823  19.837    12.651  132.312 33.772  126.307 38.226  6.004478       51.00758 
1 1 1 -5  -18 10 o 246.690 33.774  76.017    19.587  0.0000    0.0000  76.017    19.587  ?       ?       246.690 33.774  0.000000       33.77421 
1 1 1 -5  -18 11 o 697.998 35.551  600.863   59.710  601.934   82.561  599.688   86.460  691.661 49.776  688.875 52.379  2.785828       72.25795 
1 1 1 -5  -18 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -18 13 o 129.473 30.666  21.349    9.4370  21.349    9.4370  0.0000    0.0000  129.473 30.666  ?       ?       0.000000       30.66604 
1 1 1 -5  -18 14 o 394.421 22.965  190.058   21.773  191.145   23.397  183.032   59.486  395.196 24.645  370.246 69.090  24.95010       73.35417 
1 1 1 -5  -18 15 o 371.929 21.220  168.821   18.975  173.503   23.343  159.704   32.577  376.084 25.867  357.304 38.365  18.78009       46.27059 
1 1 1 -5  -18 16 o 428.840 26.907  225.784   27.717  238.223   47.813  219.488   34.016  433.596 46.395  420.772 33.768  12.82489       57.38305 
1 1 1 -5  -18 17 o 116.405 38.098  16.276    12.336  0.0000    0.0000  16.276    12.336  ?       ?       116.405 38.098  0.000000       38.09814 
1 1 1 -5  -18 18 o 116.561 28.180  17.330    7.8418  20.403    9.3418  9.9978    14.429  126.284 30.898  105.861 40.482  20.42303       50.92612 
1 1 1 -5  -18 19 o 422.171 20.226  217.663   20.554  228.218   28.526  206.265   29.643  430.193 27.612  408.001 30.310  22.19165       41.00182 
1 1 1 -5  -18 20 o 619.169 48.513  493.524   71.940  493.524   71.940  0.0000    0.0000  619.169 48.513  ?       ?       0.000000       48.51306 
1 1 1 -5  -18 21 o 409.156 30.217  208.580   29.637  274.214   40.265  130.979   43.782  466.494 36.031  308.873 60.879  157.6210       70.74261 
1 1 1 -5  -18 22 o 429.060 24.568  227.469   25.342  204.218   39.472  243.774   33.055  397.942 41.705  441.138 31.239  -43.19604      52.10709 
1 1 1 -5  -18 23 o 270.470 32.025  92.910    20.506  0.0000    0.0000  92.910    20.506  ?       ?       270.470 32.025  0.000000       32.02517 
1 1 1 -5  -18 24 o 309.117 21.104  118.119   15.655  112.808   18.560  131.216   29.146  300.299 25.852  317.445 38.839  -17.14633      46.65556 
1 1 1 -5  -18 25 o 190.576 28.585  46.533    12.747  42.391    16.146  53.386    20.767  177.768 38.720  197.219 44.658  -19.45140      59.10649 
1 1 1 -5  -18 26 o 134.198 32.375  23.941    10.367  15.342    13.828  34.980    15.667  112.679 40.235  159.639 40.571  -46.96001      57.13871 
1 1 1 -5  -18 27 o 147.414 38.483  29.900    13.840  29.900    13.840  0.0000    0.0000  147.414 38.483  ?       ?       0.000000       38.48317 
1 1 1 -5  -18 28 o 126.079 29.130  21.163    8.6887  17.828    10.459  28.590    15.608  115.108 34.740  142.283 42.322  -27.17410      54.75368 
1 1 1 -5  -18 29 o 270.710 24.750  93.861    15.997  107.731   24.320  83.284    21.238  281.033 36.722  246.681 36.783  34.35243       51.97589 
1 1 1 -5  -18 30 o 210.346 34.424  60.768    16.877  46.306    55.762  62.227    17.708  162.943 72.034  211.812 35.910  -48.86827      80.48849 
1 1 1 -5  -18 31 o 104.738 34.120  15.111    9.8994  24.527    11.825  -6.9542   18.101  130.430 36.250  83.348  38.484  47.08271       52.86831 
1 1 1 -5  -18 32 o 178.008 23.591  41.620    9.8889  43.318    11.388  36.414    19.940  179.419 27.137  148.244 48.433  31.17468       55.51716 
1 1 1 -5  -18 33 o 291.056 26.372  113.406   18.330  113.406   18.330  0.0000    0.0000  291.056 26.372  ?       ?       0.000000       26.37203 
1 1 1 -5  -18 34 o 92.760  31.483  12.015    8.4094  13.381    10.865  9.9741    13.281  97.655  35.559  92.878  37.773  4.776451       51.87771 
1 1 1 -5  -17 1  o 300.463 17.567  109.829   12.687  101.899   18.193  117.336   17.702  287.918 26.469  309.613 23.866  -21.69516      35.64030 
1 1 1 -5  -17 2  o 455.674 36.788  256.939   40.127  0.0000    0.0000  256.939   40.127  ?       ?       455.674 36.788  0.000000       36.78823 
1 1 1 -5  -17 3  o 289.202 25.163  102.577   17.394  104.428   30.094  101.649   21.315  287.078 44.890  286.649 31.309  0.4290466      54.73040 
1 1 1 -5  -17 4  o 444.646 16.988  239.918   18.203  255.930   25.304  222.743   26.207  458.294 22.943  426.977 25.540  31.31708       34.33138 
1 1 1 -5  -17 5  o 709.128 28.578  614.433   48.826  627.037   67.893  600.932   70.269  712.444 39.629  696.437 41.988  16.00677       57.73574 
1 1 1 -5  -17 6  o 440.688 28.682  237.873   30.350  237.873   30.350  0.0000    0.0000  440.688 28.682  ?       ?       0.000000       28.68197 
1 1 1 -5  -17 7  o 426.689 19.802  221.340   20.343  229.537   29.077  213.481   28.470  433.033 27.962  417.454 28.419  15.57944       39.86869 
1 1 1 -5  -17 8  f 724.420 36.481  645.821   63.597  662.794   88.412  627.622   91.550  727.539 50.652  706.096 54.117  21.44342       74.12379 
1 1 1 -5  -17 9  f 178.988 34.201  40.518    14.240  0.0000    0.0000  40.518    14.240  ?       ?       178.988 34.201  0.000000       34.20100 
1 1 1 -5  -17 10 o 386.808 19.284  181.942   17.951  172.012   22.506  199.308   29.762  375.129 24.994  402.673 30.849  -27.54425      39.70329 
1 1 1 -5  -17 11 o 222.291 18.842  60.359    10.017  56.872    12.178  67.653    17.613  214.937 23.870  233.005 32.168  -18.06784      40.05693 
1 1 1 -5  -17 12 o 454.029 21.841  251.073   23.870  232.458   32.543  272.752   35.119  434.793 31.210  471.184 31.046  -36.39093      44.02135 
1 1 1 -5  -17 13 o 272.429 27.665  91.486    17.943  91.486    17.943  0.0000    0.0000  272.429 27.665  ?       ?       0.000000       27.66496 
1 1 1 -5  -17 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -17 15 o 293.929 19.341  105.352   13.648  95.097    15.930  133.652   26.465  278.418 23.932  328.123 33.895  -49.70474      41.49249 
1 1 1 -5  -17 16 o 460.193 29.818  260.450   32.950  0.0000    0.0000  260.450   32.950  ?       ?       460.193 29.818  0.000000       29.81841 
1 1 1 -5  -17 17 o 479.929 30.034  283.499   34.625  258.394   47.009  313.271   51.192  453.311 43.487  499.766 42.841  -46.45569      61.04527 
1 1 1 -5  -17 18 o 279.313 20.091  95.370    13.457  97.868    20.341  93.425    17.946  280.721 30.503  274.956 27.400  5.765381       41.00230 
1 1 1 -5  -17 19 o 314.054 25.465  121.398   19.142  121.398   19.142  0.0000    0.0000  314.054 25.465  ?       ?       0.000000       25.46485 
1 1 1 -5  -17 20 o 440.162 20.719  236.653   21.956  329.234   31.388  147.954   30.723  517.953 25.177  342.738 37.754  175.2154       45.37893 
1 1 1 -5  -17 21 o 148.123 20.989  27.297    7.2959  15.661    9.5376  43.711    11.328  111.446 33.067  187.039 25.770  -75.59286      41.92304 
1 1 1 -5  -17 22 o 517.786 47.686  347.787   58.941  0.0000    0.0000  347.787   58.941  ?       ?       517.786 47.686  0.000000       47.68558 
1 1 1 -5  -17 23 o 92.999  33.246  9.4605    9.4438  9.5587    12.699  9.3391    14.125  100.169 38.056  102.798 39.858  -2.629333      55.10832 
1 1 1 -5  -17 24 o 244.340 19.328  73.571    11.309  77.561    14.466  67.302    18.134  249.468 24.328  228.861 33.839  20.60680       41.67667 
1 1 1 -5  -17 25 o 72.915  29.755  2.8944    8.2747  2.9431    10.164  2.7988    14.249  79.202  32.719  90.690  38.194  -11.48802      50.29274 
1 1 1 -5  -17 26 o 242.628 33.110  76.364    18.889  76.364    18.889  0.0000    0.0000  242.628 33.110  ?       ?       0.000000       33.11033 
1 1 1 -5  -17 27 o 192.165 27.309  47.458    12.313  39.307    15.179  63.143    21.057  170.034 37.942  214.202 42.219  -44.16824      56.76300 
1 1 1 -5  -17 28 o 166.147 29.321  36.227    11.331  48.818    14.056  12.859    19.149  192.469 31.327  114.303 45.755  78.16557       55.45169 
1 1 1 -5  -17 29 o 153.378 47.460  34.636    19.363  0.0000    0.0000  34.636    19.363  ?       ?       153.378 47.460  0.000000       47.45988 
1 1 1 -5  -17 30 o 141.050 27.238  26.408    8.9394  26.550    10.174  25.928    18.724  139.766 30.966  133.908 46.911  5.857773       56.20971 
1 1 1 -5  -17 31 o 161.219 28.992  35.043    10.870  38.224    13.324  28.712    18.794  165.141 34.532  137.149 47.054  27.99245       58.36517 
1 1 1 -5  -17 32 o 183.614 35.007  47.996    14.952  47.996    14.952  0.0000    0.0000  183.614 35.007  ?       ?       0.000000       35.00740 
1 1 1 -5  -17 33 o 82.675  29.854  8.5346    7.6371  6.7097    8.6249  15.160    16.434  79.540  31.059  107.313 42.575  -27.77304      52.69971 
1 1 1 -5  -17 34 o 71.299  29.798  3.4699    8.5704  7.7957    9.9025  -9.4419   17.108  83.637  33.091  76.151  35.891  7.486244       48.81770 
1 1 1 -5  -17 35 o 76.791  35.827  -6.2791   16.325  0.0000    0.0000  -6.2791   16.325  ?       ?       76.791  35.827  0.000000       35.82720 
1 1 1 -5  -16 1  o 256.817 28.270  81.351    17.238  0.0000    0.0000  81.351    17.238  ?       ?       256.817 28.270  0.000000       28.27011 
1 1 1 -5  -16 2  o 1094.63 64.175  1522.47   168.850 1546.23   291.840 1510.52   207.018 1044.54 117.780 1075.33 80.322  -30.79492      142.5615 
1 1 1 -5  -16 3  o 320.007 21.880  124.875   16.802  128.321   23.074  120.985   24.516  323.018 29.929  312.948 32.942  10.06995       44.50726 
1 1 1 -5  -16 4  f 734.201 26.298  656.652   46.539  691.688   65.373  620.651   66.267  750.553 36.184  709.968 38.809  40.58502       53.06073 
1 1 1 -5  -16 5  o 226.744 21.227  62.913    11.485  62.913    11.485  0.0000    0.0000  226.744 21.227  ?       ?       0.000000       21.22696 
1 1 1 -5  -16 6  o 336.617 15.458  137.430   12.528  145.868   17.224  127.950   18.257  346.185 20.703  323.738 23.520  22.44757       31.33318 
1 1 1 -5  -16 7  o 88.265  26.568  9.5560    6.1230  8.5366    9.1147  10.394    8.2660  90.903  32.642  94.494  31.200  -3.590797      45.15453 
1 1 1 -5  -16 8  o 609.958 47.823  463.188   69.860  0.0000    0.0000  463.188   69.860  ?       ?       609.958 47.823  0.000000       47.82256 
1 1 1 -5  -16 9  o 252.049 21.118  77.606    12.732  71.135    17.033  85.801    19.167  239.707 30.095  263.477 30.707  -23.77008      42.99586 
1 1 1 -5  -16 10 o 315.193 19.089  120.866   14.458  120.635   17.948  121.294   24.400  314.206 23.838  313.406 32.730  0.8000488      40.49092 
1 1 1 -5  -16 11 o 369.573 20.109  166.152   17.874  152.179   22.332  191.057   29.815  352.629 26.424  394.278 31.587  -41.64886      41.18195 
1 1 1 -5  -16 12 f 863.414 44.526  924.247   92.501  924.247   92.501  0.0000    0.0000  863.414 44.526  ?       ?       0.000000       44.52628 
1 1 1 -5  -16 13 o 200.555 18.900  49.204    9.0433  46.641    13.309  51.403    12.326  193.361 29.437  203.938 25.597  -10.57675      39.00974 
1 1 1 -5  -16 14 o 213.089 21.882  55.739    11.097  57.744    14.416  52.823    17.386  215.742 28.364  204.394 36.577  11.34813       46.28599 
1 1 1 -5  -16 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -16 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -16 17 o 281.961 17.628  96.823    11.940  100.024   14.193  89.073    22.085  286.133 20.686  266.829 35.137  19.30396       40.77354 
1 1 1 -5  -16 18 o 392.206 40.669  192.841   37.950  192.841   37.950  0.0000    0.0000  392.206 40.669  ?       ?       0.000000       40.66871 
1 1 1 -5  -16 19 o 130.752 26.448  21.637    8.0615  39.371    36.688  20.737    8.2634  183.155 65.521  127.776 27.596  55.37940       71.09546 
1 1 1 -5  -16 20 o 109.168 30.440  15.087    8.3230  27.180    10.756  -2.9585   13.139  145.893 31.464  80.144  35.216  65.74956       47.22451 
1 1 1 -5  -16 21 o 451.020 22.258  248.911   24.161  257.554   34.504  240.596   33.843  455.742 31.555  440.223 32.063  15.51859       44.98612 
1 1 1 -5  -16 22 o 447.682 27.384  247.560   29.455  202.209   55.591  265.262   34.731  387.112 61.540  461.871 31.333  -74.75833      69.05702 
1 1 1 -5  -16 23 o 236.087 25.071  69.305    14.072  82.859    18.211  49.222    22.167  256.889 29.924  191.653 48.014  65.23564       56.57537 
1 1 1 -5  -16 24 o 247.078 26.020  76.261    15.288  67.979    19.920  88.129    23.847  229.111 37.296  260.700 39.092  -31.58870      54.02915 
1 1 1 -5  -16 25 o 263.654 35.184  89.541    21.837  89.541    21.837  0.0000    0.0000  263.654 35.184  ?       ?       0.000000       35.18372 
1 1 1 -5  -16 26 o 290.882 18.799  104.318   13.131  102.699   17.116  106.635   20.472  286.325 25.011  289.695 29.690  -3.369904      38.82064 
1 1 1 -5  -16 27 o 497.970 23.252  309.388   27.877  299.085   38.937  320.223   39.931  481.078 33.738  498.182 33.393  -17.10309      47.46985 
1 1 1 -5  -16 28 o 142.190 41.832  28.084    15.317  0.0000    0.0000  28.084    15.317  ?       ?       142.190 41.832  0.000000       41.83218 
1 1 1 -5  -16 29 o 81.431  31.072  6.5975    8.4885  -0.7206   10.549  20.037    14.296  72.543  31.724  122.045 41.050  -49.50259      51.87963 
1 1 1 -5  -16 30 o 109.227 32.276  16.144    9.1020  2.9833    11.346  39.900    15.244  80.735  34.047  168.295 38.374  -87.56030      51.30052 
1 1 1 -5  -16 31 o 252.996 24.290  82.639    14.654  82.639    14.654  0.0000    0.0000  252.996 24.290  ?       ?       0.000000       24.29021 
1 1 1 -5  -16 32 f 201.178 21.232  52.020    10.157  59.411    13.023  40.542    16.228  212.072 25.978  164.256 41.043  47.81573       48.57295 
1 1 1 -5  -16 33 o 86.892  32.107  9.3267    8.9086  7.9659    11.889  11.069    13.452  88.732  35.866  97.096  38.520  -8.364738      52.63184 
1 1 1 -5  -16 34 f 122.483 44.690  24.192    17.173  0.0000    0.0000  24.192    17.173  ?       ?       122.483 44.690  0.000000       44.68961 
1 1 1 -5  -16 35 f 150.580 31.737  32.866    11.173  27.754    13.925  42.106    18.721  131.358 40.175  155.719 46.359  -24.36047      61.34465 
1 1 1 -5  -15 1  o 1184.37 57.592  1757.72   164.183 0.0000    0.0000  1757.72   164.183 ?       ?       1184.37 57.592  0.000000       57.59230 
1 1 1 -5  -15 2  o 585.530 24.376  417.169   34.382  436.515   48.418  397.489   48.833  596.837 33.740  568.922 35.734  27.91492       49.14553 
1 1 1 -5  -15 3  o 102.261 25.495  13.208    6.2720  15.105    9.0217  11.432    8.7257  110.180 32.018  98.475  32.030  11.70481       45.28891 
1 1 1 -5  -15 4  o 1004.48 73.803  1293.18   177.727 1293.18   177.727 0.0000    0.0000  1004.48 73.803  ?       ?       0.000000       73.80302 
1 1 1 -5  -15 5  o 244.433 15.735  72.608    9.2362  72.318    14.001  72.832    12.289  242.832 24.205  244.167 21.053  -1.334976      32.07965 
1 1 1 -5  -15 6  o 472.477 17.777  270.759   20.242  267.595   27.645  274.415   29.721  468.700 24.516  474.377 26.051  -5.677307      35.77282 
1 1 1 -5  -15 7  o 306.168 28.791  115.138   21.031  0.0000    0.0000  115.138   21.031  ?       ?       306.168 28.791  0.000000       28.79052 
1 1 1 -5  -15 8  o 159.074 18.478  31.066    6.9645  29.276    8.4089  34.975    12.428  153.559 23.423  166.569 32.068  -13.01086      39.71102 
1 1 1 -5  -15 9  o 783.029 38.210  753.466   72.015  674.853   100.608 836.068   103.129 732.841 57.320  818.653 52.456  -85.81256      77.69965 
1 1 1 -5  -15 10 o 781.151 38.730  750.227   72.813  737.651   101.474 763.574   104.540 767.464 55.134  780.531 55.846  -13.06757      78.47626 
1 1 1 -5  -15 11 o 508.488 36.795  318.298   44.865  318.298   44.865  0.0000    0.0000  508.488 36.795  ?       ?       0.000000       36.79539 
1 1 1 -5  -15 12 o 718.511 30.321  630.685   52.478  565.908   72.085  703.725   76.545  675.905 44.422  754.943 42.165  -79.03790      61.24679 
1 1 1 -5  -15 13 o 618.465 25.913  466.118   38.605  368.138   52.694  579.644   56.721  545.726 40.279  687.460 34.284  -141.7341      52.89399 
1 1 1 -5  -15 14 o 163.523 35.516  34.009    13.619  0.0000    0.0000  34.009    13.619  ?       ?       163.523 35.516  0.000000       35.51615 
1 1 1 -5  -15 15 o 261.953 17.758  83.550    11.164  83.321    17.066  83.721    14.760  260.018 27.607  261.358 23.648  -1.339722      36.35098 
1 1 1 -5  -15 16 o 232.870 19.554  66.267    10.892  63.450    16.077  68.657    14.808  225.893 30.238  235.899 26.456  -10.00528      40.17805 
1 1 1 -5  -15 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -15 18 o 354.650 25.357  154.160   21.568  154.160   21.568  0.0000    0.0000  354.650 25.357  ?       ?       0.000000       25.35732 
1 1 1 -5  -15 19 o 417.838 19.372  212.564   19.489  275.393   26.393  137.231   28.900  474.909 23.089  331.444 36.732  143.4655       43.38615 
1 1 1 -5  -15 20 o 118.541 27.723  17.885    7.7916  14.220    8.9408  29.457    15.887  106.910 32.087  151.380 41.997  -44.47078      52.85186 
1 1 1 -5  -15 21 o 396.367 42.383  198.708   39.928  0.0000    0.0000  198.708   39.928  ?       ?       396.367 42.383  0.000000       42.38266 
1 1 1 -5  -15 22 o 211.316 20.828  54.966    10.488  40.656    14.495  70.688    15.194  178.100 34.960  238.540 26.848  -60.43991      44.07994 
1 1 1 -5  -15 23 o 327.711 20.962  131.731   16.497  116.261   24.482  144.599   22.329  303.825 33.956  341.573 27.304  -37.74847      43.57210 
1 1 1 -5  -15 24 o 135.478 24.542  23.252    7.7316  23.252    7.7316  0.0000    0.0000  135.478 24.542  ?       ?       0.000000       24.54207 
1 1 1 -5  -15 25 o 56.436  25.608  -4.1414   7.5643  -7.9279   9.1140  4.2410    13.560  57.704  26.871  91.739  37.835  -34.03453      46.40621 
1 1 1 -5  -15 26 o 346.715 30.169  152.095   25.002  146.965   32.155  159.938   39.759  334.713 40.623  343.128 49.419  -8.415710      63.97195 
1 1 1 -5  -15 27 o 268.713 40.654  96.461    25.550  0.0000    0.0000  96.461    25.550  ?       ?       268.713 40.654  0.000000       40.65394 
1 1 1 -5  -15 28 o 263.509 19.789  86.380    12.497  91.831    14.617  71.572    24.095  270.549 22.585  225.844 45.760  44.70502       51.03021 
1 1 1 -5  -15 29 o 334.664 21.199  140.192   17.039  165.914   20.447  81.720    30.828  362.746 23.474  231.235 55.855  131.5107       60.58678 
1 1 1 -5  -15 30 o 105.161 36.116  14.288    11.073  14.288    11.073  0.0000    0.0000  105.161 36.116  ?       ?       0.000000       36.11600 
1 1 1 -5  -15 31 o 100.371 33.769  13.265    9.6747  22.747    12.080  -3.7000   16.157  126.771 37.109  83.295  37.648  43.47575       52.86230 
1 1 1 -5  -15 32 o 91.970  32.038  10.920    8.7263  21.070    11.778  -1.4309   12.993  120.981 36.938  77.033  34.371  43.94859       50.45555 
1 1 1 -5  -15 33 o 110.843 40.293  17.483    13.942  0.0000    0.0000  17.483    13.942  ?       ?       110.843 40.293  0.000000       40.29320 
1 1 1 -5  -15 34 o 131.395 27.025  23.779    8.2863  33.613    10.384  6.5398    13.749  155.732 28.675  88.658  37.439  67.07365       47.15839 
1 1 1 -5  -15 35 f 69.060  29.435  2.3960    8.6342  4.6744    11.129  -1.0491   13.685  79.469  33.626  76.719  34.664  2.750565       48.29417 
1 1 1 -5  -14 1  o 590.855 26.621  425.418   37.876  427.270   47.601  422.220   62.536  590.525 33.526  583.672 44.720  6.853333       55.89177 
1 1 1 -5  -14 2  o 415.392 18.439  209.463   18.446  205.249   24.888  214.599   27.477  410.174 25.256  419.080 27.306  -8.905853      37.19477 
1 1 1 -5  -14 3  o 353.199 21.498  151.922   18.245  151.922   18.245  0.0000    0.0000  353.199 21.498  ?       ?       0.000000       21.49792 
1 1 1 -5  -14 4  o 827.213 30.700  836.177   61.203  832.049   93.315  839.292   81.079  818.319 47.437  824.918 40.838  -6.598938      62.59400 
1 1 1 -5  -14 5  o 268.490 16.235  87.607    10.474  95.334    12.952  73.001    17.806  279.752 19.295  242.611 31.116  37.14088       36.61287 
1 1 1 -5  -14 6  o 178.499 31.196  40.008    12.955  0.0000    0.0000  40.008    12.955  ?       ?       178.499 31.196  0.000000       31.19607 
1 1 1 -5  -14 7  o 305.827 19.312  113.858   14.186  116.363   27.359  112.937   16.590  305.622 37.891  304.085 22.764  1.536163       44.20300 
1 1 1 -5  -14 8  o 303.136 17.583  111.706   12.813  107.149   19.057  115.466   17.309  295.439 27.016  307.381 23.503  -11.94165      35.80878 
1 1 1 -5  -14 9  o 1145.34 41.935  1618.47   115.760 1539.45   176.660 1677.93   153.244 1098.86 66.908  1157.30 55.005  -58.44031      86.61582 
1 1 1 -5  -14 10 o 762.613 35.574  713.755   65.316  713.755   65.316  0.0000    0.0000  762.613 35.574  ?       ?       0.000000       35.57400 
1 1 1 -5  -14 11 o 130.757 17.967  21.098    5.5219  13.465    7.1277  32.554    8.7329  103.438 27.904  162.167 22.946  -58.72874      36.12721 
1 1 1 -5  -14 12 o 110.707 23.131  15.433    5.9828  8.2483    6.8887  37.490    12.070  84.948  28.494  172.963 29.991  -88.01427      41.36884 
1 1 1 -5  -14 13 o 335.478 25.369  137.579   20.395  0.0000    0.0000  137.579   20.395  ?       ?       335.478 25.369  0.000000       25.36926 
1 1 1 -5  -14 14 o 506.461 23.463  312.210   28.610  248.182   45.508  354.057   36.790  446.944 42.693  538.401 28.404  -91.45697      51.27869 
1 1 1 -5  -14 15 o 274.923 21.493  92.289    14.153  90.551    18.156  94.981    22.593  271.199 28.139  276.487 34.603  -5.287231      44.59991 
1 1 1 -5  -14 16 o 329.605 17.169  131.988   13.615  131.703   18.344  132.337   20.316  328.366 23.291  328.723 25.805  -0.3567810     34.76211 
1 1 1 -5  -14 17 o 318.186 23.033  123.742   17.574  123.742   17.574  0.0000    0.0000  318.186 23.033  ?       ?       0.000000       23.03298 
1 1 1 -5  -14 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -14 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -14 20 o 698.241 42.985  609.752   72.109  0.0000    0.0000  609.752   72.109  ?       ?       698.241 42.985  0.000000       42.98466 
1 1 1 -5  -14 21 o 98.415  30.543  11.868    8.0129  9.8527    9.3801  17.310    15.413  94.685  33.200  122.981 42.595  -28.29689      54.00523 
1 1 1 -5  -14 22 o 570.404 28.081  400.417   38.552  391.697   49.575  413.756   61.319  560.297 36.854  571.563 44.795  -11.26624      58.00702 
1 1 1 -5  -14 23 o 107.907 28.192  14.861    7.4240  14.861    7.4240  0.0000    0.0000  107.907 28.192  ?       ?       0.000000       28.19214 
1 1 1 -5  -14 24 o 440.478 24.246  239.039   25.684  226.737   40.571  247.266   33.180  421.523 40.359  445.168 31.067  -23.64484      50.93174 
1 1 1 -5  -14 25 o 373.404 22.997  172.134   20.631  154.831   32.136  184.266   26.908  346.893 39.049  383.799 29.261  -36.90604      48.79625 
1 1 1 -5  -14 26 o 93.451  38.355  4.9426    13.848  0.0000    0.0000  4.9426    13.848  ?       ?       93.451  38.355  0.000000       38.35489 
1 1 1 -5  -14 27 o 352.630 19.520  153.441   16.553  176.424   22.591  126.793   24.325  375.612 25.055  314.374 32.519  61.23755       41.05213 
1 1 1 -5  -14 28 o 193.499 23.987  47.414    10.966  47.512    15.489  47.315    15.527  188.898 35.260  188.414 35.435  0.4843903      49.98930 
1 1 1 -5  -14 29 o 171.110 26.946  37.914    10.764  56.373    15.343  20.024    15.105  206.953 31.717  123.130 42.185  83.82257       52.77844 
1 1 1 -5  -14 30 o 101.481 36.931  12.405    11.716  12.405    11.716  0.0000    0.0000  101.481 36.931  ?       ?       0.000000       36.93057 
1 1 1 -5  -14 31 o 86.032  32.059  8.3070    8.9170  7.7304    11.033  9.3932    15.143  88.931  35.008  99.828  40.432  -10.89693      53.48129 
1 1 1 -5  -14 32 o 121.859 29.025  20.322    8.4165  22.568    9.8714  14.341    16.107  127.129 32.148  108.326 42.402  18.80288       53.21078 
1 1 1 -5  -14 33 o 257.911 43.491  101.247   26.118  12.550    63.870  119.057   28.620  135.903 65.487  279.456 43.863  -143.5524      78.81981 
1 1 1 -5  -14 34 o 137.307 29.417  26.393    9.4580  27.657    11.503  23.754    16.618  137.121 34.718  122.797 44.078  14.32471       56.10844 
1 1 1 -5  -14 35 o 71.263  28.046  5.1573    7.0799  11.181    8.3768  -9.9045   13.246  90.195  31.392  65.980  31.242  24.21544       44.28917 
1 1 1 -5  -13 1  o 765.292 28.298  714.959   52.194  732.336   79.759  701.946   69.025  768.925 43.138  754.914 37.995  14.01050       57.48498 
1 1 1 -5  -13 2  o 297.744 21.762  108.250   15.535  108.250   15.535  0.0000    0.0000  297.744 21.762  ?       ?       0.000000       21.76240 
1 1 1 -5  -13 3  o 159.298 15.256  31.011    5.7957  32.212    9.0103  30.163    7.5694  161.004 23.905  156.293 20.558  4.711014       31.52938 
1 1 1 -5  -13 4  o 361.730 22.326  159.702   19.403  154.105   26.452  166.220   28.546  353.428 31.325  366.847 32.570  -13.41940      45.18929 
1 1 1 -5  -13 5  o 611.004 30.092  457.903   44.252  419.164   86.018  471.845   51.604  569.123 63.696  618.660 34.689  -49.53772      72.52942 
1 1 1 -5  -13 6  o 93.078  31.647  9.8446    8.4978  0.0000    0.0000  9.8446    8.4978  ?       ?       93.078  31.647  0.000000       31.64702 
1 1 1 -5  -13 7  o 332.058 21.113  134.535   16.838  135.923   24.306  133.254   23.348  331.830 30.688  328.751 29.739  3.079163       42.73314 
1 1 1 -5  -13 8  o 540.321 22.692  355.732   29.536  358.094   39.363  352.688   44.680  540.154 30.306  534.651 34.804  5.503357       46.14957 
1 1 1 -5  -13 9  o 281.069 20.468  96.434    13.794  96.434    13.794  0.0000    0.0000  281.069 20.468  ?       ?       0.000000       20.46832 
1 1 1 -5  -13 10 o 227.401 16.066  62.950    8.7634  63.556    10.378  61.446    16.360  228.116 19.017  222.029 31.396  6.087677       36.70599 
1 1 1 -5  -13 11 o 721.264 31.831  637.324   55.291  367.905   82.956  852.670   74.166  534.135 65.714  832.393 36.998  -298.2578      75.41393 
1 1 1 -5  -13 12 o 677.123 39.769  565.893   64.726  0.0000    0.0000  565.893   64.726  ?       ?       677.123 39.769  0.000000       39.76897 
1 1 1 -5  -13 13 f 352.762 24.651  151.982   20.862  140.849   28.157  165.532   31.064  337.480 35.069  366.012 35.604  -28.53180      49.97483 
1 1 1 -5  -13 14 o 584.024 24.098  415.097   33.904  412.291   51.081  417.307   45.329  578.953 36.735  583.707 32.292  -4.754517      48.91031 
1 1 1 -5  -13 15 o 436.034 23.457  231.575   24.602  214.876   30.722  261.422   41.074  418.633 30.609  460.360 37.275  -41.72617      48.23203 
1 1 1 -5  -13 16 o 218.705 19.744  58.469    10.313  58.469    10.313  0.0000    0.0000  218.705 19.744  ?       ?       0.000000       19.74357 
1 1 1 -5  -13 17 f 396.440 25.698  192.105   24.463  245.290   32.156  119.031   37.692  447.246 29.954  304.575 53.195  142.6710       61.04821 
1 1 1 -5  -13 18 o 781.972 42.283  758.785   79.528  707.530   110.066 814.775   115.037 743.607 61.870  799.568 60.032  -55.96075      86.20762 
1 1 1 -5  -13 19 o 616.344 38.529  470.780   57.044  0.0000    0.0000  470.780   57.044  ?       ?       616.344 38.529  0.000000       38.52864 
1 1 1 -5  -13 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -13 21 o 212.233 17.532  55.044    8.9029  56.877    10.406  50.038    17.198  215.330 20.254  198.058 37.335  17.27196       42.47538 
1 1 1 -5  -13 22 o 822.742 44.536  852.457   88.132  852.457   88.132  0.0000    0.0000  822.742 44.536  ?       ?       0.000000       44.53593 
1 1 1 -5  -13 23 o 581.838 38.118  424.202   53.249  418.676   73.886  430.175   76.811  567.320 54.619  573.961 56.150  -6.641052      78.33298 
1 1 1 -5  -13 24 o 253.232 22.798  79.137    13.789  71.819    18.128  89.182    21.240  238.491 32.316  265.647 33.889  -27.15610      46.82714 
1 1 1 -5  -13 25 o 321.647 20.899  127.241   16.141  133.745   19.886  114.682   27.632  328.418 25.275  298.365 39.316  30.05289       46.73953 
1 1 1 -5  -13 26 o 143.172 38.886  27.137    13.786  21.789    56.069  27.481    14.222  173.741 74.553  143.992 39.655  29.74892       84.44392 
1 1 1 -5  -13 27 o 226.062 25.510  64.339    13.680  61.782    17.938  67.895    21.149  217.489 35.377  225.852 40.263  -8.362610      53.59716 
1 1 1 -5  -13 28 o 217.834 25.130  60.074    12.974  64.611    16.867  53.502    20.302  222.808 32.297  196.626 43.882  26.18196       54.48655 
1 1 1 -5  -13 29 o 131.751 36.736  23.650    12.122  23.650    12.122  0.0000    0.0000  131.751 36.736  ?       ?       0.000000       36.73635 
1 1 1 -5  -13 30 o 240.866 19.716  72.638    11.365  68.715    13.388  82.758    21.501  232.123 24.247  246.680 37.265  -14.55646      44.45864 
1 1 1 -5  -13 31 o 343.749 20.057  148.466   16.573  152.934   22.335  142.993   24.720  343.388 27.163  328.040 31.605  15.34796       41.67339 
1 1 1 -5  -13 32 o 304.909 29.972  124.217   21.778  0.0000    0.0000  124.217   21.778  ?       ?       304.909 29.972  0.000000       29.97208 
1 1 1 -5  -13 33 o 55.391  24.459  -0.9798   6.4111  0.4258    7.4249  -5.0984   12.710  62.257  26.926  71.028  32.596  -8.770355      42.27830 
1 1 1 -5  -13 34 o 170.674 24.494  38.801    9.8038  39.437    11.813  37.394    17.574  168.208 30.198  151.391 44.878  16.81741       54.09234 
1 1 1 -5  -13 35 o 153.729 22.471  31.405    8.0934  31.405    8.0934  0.0000    0.0000  153.729 22.471  ?       ?       0.000000       22.47075 
1 1 1 -5  -12 1  o 397.387 26.027  193.534   24.832  193.534   24.832  0.0000    0.0000  397.387 26.027  ?       ?       0.000000       26.02657 
1 1 1 -5  -12 2  o 101.321 26.507  13.004    6.5571  13.004    6.5571  0.0000    0.0000  101.321 26.507  ?       ?       0.000000       26.50681 
1 1 1 -5  -12 3  f 174.101 14.485  36.985    6.0333  36.896    9.4123  37.047    7.8606  172.460 23.194  173.570 19.073  -1.109344      30.02838 
1 1 1 -5  -12 4  o 416.503 24.558  212.597   24.585  202.882   33.831  223.469   35.788  403.703 35.059  423.737 35.303  -20.03409      49.75389 
1 1 1 -5  -12 5  o 408.826 26.518  205.417   26.032  0.0000    0.0000  205.417   26.032  ?       ?       408.826 26.518  0.000000       26.51776 
1 1 1 -5  -12 6  o 731.112 28.901  657.034   50.912  672.065   71.974  641.982   72.026  732.951 40.836  715.670 41.869  17.28033       58.48594 
1 1 1 -5  -12 7  o 521.030 24.472  332.305   30.697  298.350   42.147  370.665   44.799  489.701 35.899  546.858 34.102  -57.15628      49.51471 
1 1 1 -5  -12 8  o 246.879 18.059  74.420    10.689  74.420    10.689  0.0000    0.0000  246.879 18.059  ?       ?       0.000000       18.05860 
1 1 1 -5  -12 9  f 220.072 14.157  58.915    7.4817  46.883    9.7462  76.177    11.674  195.198 21.012  249.602 19.529  -54.40421      28.68574 
1 1 1 -5  -12 10 o 338.858 16.604  139.581   13.542  112.940   18.013  174.208   20.536  303.324 24.815  377.602 22.631  -74.27737      33.58511 
1 1 1 -5  -12 11 o 421.013 26.353  217.090   26.651  0.0000    0.0000  217.090   26.651  ?       ?       421.013 26.353  0.000000       26.35270 
1 1 1 -5  -12 12 o 681.071 41.971  575.857   68.676  598.469   122.318 565.447   82.991  673.542 76.580  670.120 51.697  3.421326       92.39684 
1 1 1 -5  -12 13 o 149.311 18.017  27.411    6.3634  25.308    9.4974  29.124    8.5721  141.547 28.774  152.964 24.001  -11.41660      37.47018 
1 1 1 -5  -12 14 o 338.184 19.187  139.099   15.601  126.789   18.936  165.113   27.528  322.027 24.542  366.404 31.422  -44.37680      39.87068 
1 1 1 -5  -12 15 o 573.461 31.311  402.526   43.184  402.526   43.184  0.0000    0.0000  573.461 31.311  ?       ?       0.000000       31.31065 
1 1 1 -5  -12 16 o 249.419 14.702  75.537    8.8137  93.453    12.325  56.787    12.609  277.093 18.530  214.761 24.772  62.33150       30.93585 
1 1 1 -5  -12 17 o 486.617 28.764  289.648   33.641  274.739   46.309  306.308   48.953  470.632 41.172  497.122 41.156  -26.49026      58.21474 
1 1 1 -5  -12 18 o 642.858 42.772  512.946   66.006  0.0000    0.0000  512.946   66.006  ?       ?       642.858 42.772  0.000000       42.77238 
1 1 1 -5  -12 19 o 268.998 18.735  88.214    12.091  83.947    19.413  90.918    15.454  260.001 31.573  272.314 23.744  -12.31290      39.50473 
1 1 1 -5  -12 20 o 373.335 17.485  169.436   15.716  140.305   21.468  203.078   23.070  338.024 26.518  407.695 23.539  -69.67130      35.45865 
1 1 1 -5  -12 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -12 22 f 408.479 38.368  208.839   37.395  208.839   37.395  0.0000    0.0000  408.479 38.368  ?       ?       0.000000       38.36833 
1 1 1 -5  -12 23 o 310.420 24.310  118.534   18.073  102.235   24.084  139.546   27.344  284.962 35.795  334.021 34.400  -49.05881      49.64502 
1 1 1 -5  -12 24 o 191.039 22.084  45.187    9.9979  51.387    12.877  35.776    15.865  202.723 26.979  165.528 40.123  37.19498       48.34969 
1 1 1 -5  -12 25 o 420.121 36.603  223.632   36.755  0.0000    0.0000  223.632   36.755  ?       ?       420.121 36.603  0.000000       36.60290 
1 1 1 -5  -12 26 o 306.893 19.543  115.813   14.404  117.033   17.253  113.006   26.170  307.293 23.432  296.096 37.446  11.19659       44.17294 
1 1 1 -5  -12 27 o 163.358 23.272  33.623    8.9188  26.970    10.912  47.012    15.480  143.451 32.289  189.454 35.138  -46.00267      47.72092 
1 1 1 -5  -12 28 f 243.534 32.745  76.977    18.765  76.977    18.765  0.0000    0.0000  243.534 32.745  ?       ?       0.000000       32.74522 
1 1 1 -5  -12 29 o 291.776 18.625  105.560   13.051  117.854   17.590  90.504    19.467  305.745 24.023  263.868 31.159  41.87698       39.34445 
1 1 1 -5  -12 30 o 93.236  24.774  11.383    5.6709  8.6888    6.7080  18.130    10.617  83.946  28.118  115.907 35.005  -31.96101      44.89899 
1 1 1 -5  -12 31 o 236.236 41.510  79.281    22.811  0.0000    0.0000  79.281    22.811  ?       ?       236.236 41.510  0.000000       41.51015 
1 1 1 -5  -12 32 o 61.181  25.518  1.6929    6.2663  5.5385    7.0746  -12.3102  13.500  73.991  28.333  66.532  31.515  7.459305       42.37856 
1 1 1 -5  -12 33 o 205.372 21.363  54.371    10.438  62.299    14.985  46.900    14.547  213.919 29.825  181.878 34.388  32.04071       45.52026 
1 1 1 -5  -12 34 o 77.970  26.748  7.7762    6.0732  7.7762    6.0732  0.0000    0.0000  77.970  26.748  ?       ?       0.000000       26.74820 
1 1 1 -5  -12 35 f 170.773 24.390  39.215    9.7704  48.031    11.725  19.184    17.673  187.484 26.655  112.415 44.291  75.06804       51.69286 
1 1 1 -5  -11 1  o 461.968 27.650  262.735   30.697  262.735   30.697  0.0000    0.0000  461.968 27.650  ?       ?       0.000000       27.65043 
1 1 1 -5  -11 2  o 548.476 22.647  367.968   29.924  365.365   41.020  370.928   43.750  543.255 31.410  546.542 33.315  -3.287415      45.78714 
1 1 1 -5  -11 3  o 225.739 11.974  61.893    6.5023  62.687    8.8345  60.955    9.6050  226.604 16.257  223.154 17.981  3.450439       24.23999 
1 1 1 -5  -11 4  o 422.053 31.920  221.451   32.283  0.0000    0.0000  221.451   32.283  ?       ?       422.053 31.920  0.000000       31.91994 
1 1 1 -5  -11 5  o 53.082  21.209  1.7151    4.1064  -0.3608   5.2986  4.8369    6.4979  53.217  22.878  72.624  27.304  -19.40722      35.62235 
1 1 1 -5  -11 6  o 587.519 27.734  425.333   39.227  402.013   49.794  463.479   63.686  566.900 36.578  604.267 43.955  -37.36694      57.18393 
1 1 1 -5  -11 7  o 200.413 25.125  49.950    11.890  49.950    11.890  0.0000    0.0000  200.413 25.125  ?       ?       0.000000       25.12464 
1 1 1 -5  -11 8  o 573.776 25.248  404.040   34.888  378.961   44.252  445.233   56.714  552.278 33.345  595.338 39.685  -43.06018      51.83435 
1 1 1 -5  -11 9  o 553.732 20.289  373.988   27.077  318.387   36.987  438.195   39.747  507.578 30.322  596.854 27.659  -89.27658      41.04169 
1 1 1 -5  -11 10 o 295.437 14.607  106.084   10.386  92.388    13.791  124.032   15.787  274.622 20.959  318.486 20.643  -43.86438      29.41831 
1 1 1 -5  -11 11 o 139.416 31.612  24.827    10.394  0.0000    0.0000  24.827    10.394  ?       ?       139.416 31.612  0.000000       31.61240 
1 1 1 -5  -11 12 o 377.741 18.749  173.680   17.045  160.036   26.469  183.345   22.278  360.010 30.748  387.141 23.953  -27.13132      38.97724 
1 1 1 -5  -11 13 o 375.643 24.235  172.516   21.861  161.965   29.870  184.685   32.080  361.520 34.647  386.212 34.778  -24.69254      49.09115 
1 1 1 -5  -11 14 o 654.308 42.721  531.261   67.115  531.261   67.115  0.0000    0.0000  654.308 42.721  ?       ?       0.000000       42.72104 
1 1 1 -5  -11 15 o 481.276 19.215  281.275   22.282  308.005   27.917  234.359   36.984  503.021 23.049  435.993 35.442  67.02759       42.27734 
1 1 1 -5  -11 16 f 801.726 32.576  786.479   62.922  757.920   86.681  818.291   91.484  781.740 46.133  812.032 46.864  -30.29144      65.76121 
1 1 1 -5  -11 17 o 484.313 28.603  286.769   33.295  0.0000    0.0000  286.769   33.295  ?       ?       484.313 28.603  0.000000       28.60320 
1 1 1 -5  -11 18 o 414.520 21.427  209.148   21.370  192.659   33.442  220.529   27.783  394.911 35.453  424.616 27.246  -29.70477      44.71326 
1 1 1 -5  -11 19 o 469.370 23.238  268.567   26.251  222.888   40.028  303.040   34.774  423.402 39.619  497.319 29.089  -73.91644      49.15113 
1 1 1 -5  -11 20 o 192.828 16.218  45.381    7.4799  40.222    8.7197  59.751    14.553  180.847 20.323  219.425 28.118  -38.57747      34.69326 
1 1 1 -5  -11 21 o 605.268 36.626  453.800   53.270  453.800   53.270  0.0000    0.0000  605.268 36.626  ?       ?       0.000000       36.62627 
1 1 1 -5  -11 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -11 23 f 337.457 23.963  139.816   19.396  139.464   26.131  140.248   28.944  334.613 32.767  334.356 36.446  0.2567444      49.00984 
1 1 1 -5  -11 24 o 431.975 28.841  230.894   29.906  0.0000    0.0000  230.894   29.906  ?       ?       431.975 28.841  0.000000       28.84100 
1 1 1 -5  -11 25 o 243.177 15.427  72.185    9.0105  74.208    11.804  69.359    13.949  245.644 20.079  236.264 24.825  9.380371       31.92854 
1 1 1 -5  -11 26 o 241.804 18.338  71.859    10.625  64.555    15.979  77.649    14.226  225.696 30.073  249.915 23.868  -24.21933      38.39349 
1 1 1 -5  -11 27 o 400.865 42.234  211.132   40.260  211.132   40.260  0.0000    0.0000  400.865 42.234  ?       ?       0.000000       42.23364 
1 1 1 -5  -11 28 o 110.833 27.452  16.021    7.3070  17.478    8.1113  9.7478    16.831  115.505 29.104  107.240 42.907  8.265381       51.84644 
1 1 1 -5  -11 29 o 198.871 17.646  49.080    8.3845  49.692    9.5753  47.070    17.360  199.293 20.179  185.049 40.024  14.24445       44.82338 
1 1 1 -5  -11 30 o 121.454 41.121  19.738    14.346  0.0000    0.0000  19.738    14.346  ?       ?       121.454 41.121  0.000000       41.12112 
1 1 1 -5  -11 31 o 133.740 23.802  23.276    7.4034  28.758    9.5680  15.095    11.687  147.215 27.943  107.388 37.095  39.82701       46.44188 
1 1 1 -5  -11 32 o 112.437 25.442  16.889    6.7443  16.771    8.3958  17.102    11.324  110.535 30.479  111.155 36.509  -0.6194382     47.55922 
1 1 1 -5  -11 33 o 80.782  26.998  8.4040    6.1849  8.4040    6.1849  0.0000    0.0000  80.782  26.998  ?       ?       0.000000       26.99799 
1 1 1 -5  -11 34 o 315.686 20.532  128.061   15.564  121.780   18.418  143.748   29.107  303.026 25.409  310.631 39.721  -7.604218      47.15261 
1 1 1 -5  -11 35 o 268.483 20.732  93.653    13.334  88.184    20.012  98.020    17.882  245.836 34.680  267.000 28.165  -21.16362      44.67603 
1 1 1 -5  -10 1  o 262.177 13.970  83.610    8.8102  91.634    15.768  79.968    10.623  272.507 24.219  255.860 17.299  16.64651       29.76326 
1 1 1 -5  -10 2  o 583.809 21.869  417.010   30.769  402.045   47.033  428.206   40.681  567.609 34.485  588.777 28.706  -21.16785      44.86924 
1 1 1 -5  -10 3  o 627.451 44.790  502.088   67.403  0.0000    0.0000  502.088   67.403  ?       ?       627.451 44.790  0.000000       44.79045 
1 1 1 -5  -10 4  o 209.641 14.959  53.626    7.5216  56.100    12.172  52.097    9.5669  212.681 24.131  205.845 19.483  6.836197       31.01409 
1 1 1 -5  -10 5  o 143.550 18.358  25.489    6.2170  19.451    8.1141  34.072    9.6745  123.333 27.905  164.884 25.094  -41.55118      37.52871 
1 1 1 -5  -10 6  o 360.410 31.783  162.087   27.372  162.087   27.372  0.0000    0.0000  360.410 31.783  ?       ?       0.000000       31.78329 
1 1 1 -5  -10 7  o 482.659 28.458  288.061   33.014  288.061   33.014  0.0000    0.0000  482.659 28.458  ?       ?       0.000000       28.45820 
1 1 1 -5  -10 8  o 209.927 14.983  53.770    7.5435  46.980    8.9081  70.982    14.183  195.459 19.122  239.371 24.905  -43.91182      31.39965 
1 1 1 -5  -10 9  o 427.019 25.059  224.304   25.721  161.258   33.872  310.168   39.529  356.446 40.053  499.144 32.988  -142.6981      51.88850 
1 1 1 -5  -10 10 o 245.497 20.350  73.966    11.953  0.0000    0.0000  73.966    11.953  ?       ?       245.497 20.350  0.000000       20.34955 
1 1 1 -5  -10 11 o 553.252 29.377  377.551   39.098  356.979   54.527  399.321   56.092  531.576 42.851  563.117 41.552  -31.54102      59.68892 
1 1 1 -5  -10 12 o 242.539 13.228  71.467    7.7161  71.713    10.599  71.189    11.255  242.259 18.256  241.162 19.498  1.097351       26.71035 
1 1 1 -5  -10 13 o 392.271 23.089  188.083   21.769  188.083   21.769  0.0000    0.0000  392.271 23.089  ?       ?       0.000000       23.08869 
1 1 1 -5  -10 14 o 294.774 21.143  106.115   14.947  143.197   21.712  72.716    20.606  341.646 26.532  240.482 36.649  101.1641       45.24467 
1 1 1 -5  -10 15 o 690.900 28.871  583.395   48.050  619.611   70.186  551.447   65.922  707.583 41.265  667.461 41.109  40.12164       58.24701 
1 1 1 -5  -10 16 o 670.982 33.468  551.862   54.044  544.131   104.655 554.673   63.110  651.404 67.525  670.830 39.138  -19.42603      78.04782 
1 1 1 -5  -10 17 o 228.255 28.378  64.409    15.301  70.230    47.793  63.745    16.151  234.607 74.840  226.690 30.267  7.916977       80.72894 
1 1 1 -5  -10 18 o 975.239 36.396  1167.72   85.543  1090.88   112.256 1274.12   132.106 935.674 49.874  1008.41 54.465  -72.74152      73.85038 
1 1 1 -5  -10 19 o 465.596 26.931  265.047   30.142  258.502   41.912  272.060   43.382  456.820 38.356  468.621 38.689  -11.80096      54.47975 
1 1 1 -5  -10 20 o 213.564 27.414  56.551    13.809  56.551    13.809  0.0000    0.0000  213.564 27.414  ?       ?       0.000000       27.41400 
1 1 1 -5  -10 21 o 611.132 24.197  455.884   35.630  471.146   46.260  433.624   55.866  619.099 31.049  590.621 39.405  28.47742       50.16798 
1 1 1 -5  -10 22 o 454.458 23.079  252.357   25.239  246.702   32.371  261.125   40.307  447.422 30.144  458.137 36.750  -10.71463      47.53149 
1 1 1 -5  -10 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -10 24 o 215.107 17.025  56.590    8.7692  41.203    13.370  68.205    11.617  180.053 31.927  235.620 20.629  -55.56615      38.01234 
1 1 1 -5  -10 25 o 145.212 16.715  25.994    5.7530  30.087    7.3590  19.561    9.2258  155.720 20.039  123.204 31.037  32.51662       36.94353 
1 1 1 -5  -10 26 o 200.933 20.067  49.918    9.6045  49.918    9.6045  0.0000    0.0000  200.933 20.067  ?       ?       0.000000       20.06706 
1 1 1 -5  -10 27 o 495.401 32.500  311.091   38.656  269.866   55.766  349.221   53.631  444.262 53.040  515.542 43.495  -71.27997      68.59335 
1 1 1 -5  -10 28 o 232.477 21.908  67.458    12.151  66.403    16.086  68.860    18.543  227.443 30.029  229.573 34.524  -2.130096      45.75605 
1 1 1 -5  -10 29 o 271.838 25.607  93.732    16.607  0.0000    0.0000  93.732    16.607  ?       ?       271.838 25.607  0.000000       25.60664 
1 1 1 -5  -10 30 o 72.459  24.252  6.3305    4.9904  2.5642    5.8144  16.865    9.7244  62.374  25.128  112.219 33.412  -49.84507      41.80666 
1 1 1 -5  -10 31 o 176.483 22.229  39.801    9.2615  45.902    11.632  29.236    15.307  187.699 26.398  142.348 41.802  45.35114       49.43954 
1 1 1 -5  -10 32 f 176.654 28.361  41.668    11.686  41.668    11.686  0.0000    0.0000  176.654 28.361  ?       ?       0.000000       28.36120 
1 1 1 -5  -10 33 o 166.637 16.668  35.014    6.6158  38.665    7.9178  26.568    12.042  174.036 19.161  134.936 36.212  39.10001       40.96888 
1 1 1 -5  -10 34 o 137.391 19.508  24.427    6.2891  26.124    6.9936  17.256    14.379  141.371 21.139  109.731 40.745  31.63953       45.90177 
1 1 1 -5  -10 35 o 79.213  34.933  1.7500    13.037  0.0000    0.0000  1.7500    13.037  ?       ?       79.213  34.933  0.000000       34.93257 
1 1 1 -5  -9  1  o 423.280 23.856  219.987   24.280  221.521   33.758  218.343   34.946  421.363 33.459  417.688 34.976  3.675049       48.40283 
1 1 1 -5  -9  2  f 371.615 24.395  169.820   21.766  0.0000    0.0000  169.820   21.766  ?       ?       371.615 24.395  0.000000       24.39518 
1 1 1 -5  -9  3  o 104.416 12.092  13.382    2.9920  17.257    5.0354  11.268    3.7199  117.730 18.311  94.899  16.854  22.83020       24.88653 
1 1 1 -5  -9  4  o 344.081 18.074  144.435   14.962  156.454   24.950  137.686   18.696  355.175 29.359  334.755 23.279  20.41928       37.46814 
1 1 1 -5  -9  5  o 361.551 22.586  160.358   19.616  153.573   27.026  167.912   28.516  350.880 32.265  366.921 32.528  -16.04068      45.81591 
1 1 1 -5  -9  6  o 214.848 16.865  56.449    8.6779  56.449    8.6779  0.0000    0.0000  214.848 16.865  ?       ?       0.000000       16.86535 
1 1 1 -5  -9  7  f 407.576 18.449  202.644   18.107  209.107   22.472  190.681   30.571  412.960 22.626  390.973 32.687  21.98709       39.75435 
1 1 1 -5  -9  8  o 621.043 28.569  476.297   42.720  303.693   65.013  607.452   56.672  479.195 57.332  698.498 33.706  -219.3032      66.50632 
1 1 1 -5  -9  9  o 101.825 28.193  13.168    7.1672  0.0000    0.0000  13.168    7.1672  ?       ?       101.825 28.193  0.000000       28.19284 
1 1 1 -5  -9  10 o 603.426 24.758  447.197   35.992  457.233   53.025  438.621   49.012  604.161 36.524  592.920 34.387  11.24060       50.16443 
1 1 1 -5  -9  11 o 566.325 23.883  393.294   32.580  357.783   44.125  435.857   48.309  535.661 34.301  591.597 33.966  -55.93634      48.27278 
1 1 1 -5  -9  12 o 63.734  21.635  4.5908    3.9713  4.5908    3.9713  0.0000    0.0000  63.734  21.635  ?       ?       0.000000       21.63503 
1 1 1 -5  -9  13 o 104.752 25.197  13.942    6.2939  13.942    6.2939  0.0000    0.0000  104.752 25.197  ?       ?       0.000000       25.19652 
1 1 1 -5  -9  14 o 541.721 28.547  359.994   37.203  444.368   52.973  277.880   52.259  598.966 36.811  469.279 46.748  129.6871       59.50120 
1 1 1 -5  -9  15 o 530.437 23.749  342.998   30.336  346.440   41.051  338.857   45.029  530.942 32.176  523.970 35.812  6.972412       48.14338 
1 1 1 -5  -9  16 o 600.828 42.139  447.280   60.737  0.0000    0.0000  447.280   60.737  ?       ?       600.828 42.139  0.000000       42.13912 
1 1 1 -5  -9  17 o 728.139 32.823  649.122   57.551  587.980   93.785  686.052   72.888  683.073 57.401  745.850 40.632  -62.77692      70.32648 
1 1 1 -5  -9  18 o 341.958 19.173  142.197   15.765  135.742   27.200  145.462   19.346  331.340 34.508  345.271 23.346  -13.93127      41.66301 
1 1 1 -5  -9  19 o 341.981 23.848  142.877   19.566  142.877   19.566  0.0000    0.0000  341.981 23.848  ?       ?       0.000000       23.84827 
1 1 1 -5  -9  20 o 519.763 30.911  331.734   38.613  329.405   55.054  333.988   54.170  513.164 44.890  517.176 43.796  -4.012268      62.71519 
1 1 1 -5  -9  21 o 311.317 23.071  118.625   17.217  131.613   24.100  105.088   24.604  326.289 30.965  289.990 35.909  36.29907       47.41637 
1 1 1 -5  -9  22 o 493.478 33.654  301.203   39.855  0.0000    0.0000  301.203   39.855  ?       ?       493.478 33.654  0.000000       33.65428 
1 1 1 -5  -9  23 o 539.744 26.616  357.534   34.576  334.319   45.807  388.276   52.712  517.980 36.871  557.172 39.442  -39.19257      53.99202 
1 1 1 -5  -9  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -9  25 o 351.548 22.734  152.022   19.191  157.019   30.955  148.902   24.459  352.046 36.972  345.683 29.592  6.363190       47.35667 
1 1 1 -5  -9  26 o 53.695  23.140  -0.4018   5.4460  -0.8576   5.4882  28.922    44.017  52.836  22.998  170.742 69.012  -117.9060      72.74282 
1 1 1 -5  -9  27 o 296.569 17.739  107.987   12.643  109.838   15.354  104.087   22.284  297.951 21.489  285.386 32.946  12.56497       39.33515 
1 1 1 -5  -9  28 o 94.793  25.194  11.608    5.8638  9.8071    7.2204  15.096    10.049  89.274  29.143  108.544 34.282  -19.27045      44.99520 
1 1 1 -5  -9  29 o 389.881 26.302  192.519   24.613  78.218    118.536 197.669   25.161  208.093 96.905  394.911 26.545  -186.8182      100.4747 
1 1 1 -5  -9  30 o 100.015 22.680  13.012    5.3497  14.250    5.9547  7.8276    12.181  104.407 24.110  92.707  36.694  11.70050       43.90627 
1 1 1 -5  -9  31 o 41.095  19.510  -6.0619   5.2307  -3.2621   6.0462  -14.3917  10.429  49.963  22.759  54.743  26.400  -4.779495      34.85522 
1 1 1 -5  -9  32 o 172.428 28.390  39.754    11.407  39.754    11.407  0.0000    0.0000  172.428 28.390  ?       ?       0.000000       28.39021 
1 1 1 -5  -9  33 o 169.745 22.138  37.460    8.8562  40.483    11.309  32.665    14.241  173.056 28.025  147.716 39.264  25.34023       48.23978 
1 1 1 -5  -9  34 o 292.543 26.238  114.264   18.334  0.0000    0.0000  114.264   18.334  ?       ?       292.543 26.238  0.000000       26.23800 
1 1 1 -5  -9  35 o 138.760 30.105  27.450    9.7947  28.611    10.067  6.8600    42.397  141.558 30.367  116.111 55.243  25.44727       63.03958 
1 1 1 -5  -8  1  o 252.850 25.065  78.946    15.100  0.0000    0.0000  78.946    15.100  ?       ?       252.850 25.065  0.000000       25.06513 
1 1 1 -5  -8  2  o 331.024 14.645  133.114   11.675  127.941   18.314  136.655   15.153  322.864 23.659  334.724 18.827  -11.85983      30.23622 
1 1 1 -5  -8  3  o 87.875  14.943  9.6211    3.0567  8.6452    4.0323  10.940    4.6868  82.659  20.346  92.942  21.339  -10.28333      29.48387 
1 1 1 -5  -8  4  o 510.092 28.443  320.177   34.888  312.070   48.897  328.583   49.793  498.519 40.989  511.783 40.633  -13.26413      57.71624 
1 1 1 -5  -8  5  o 386.228 24.434  182.987   22.667  182.987   22.667  0.0000    0.0000  386.228 24.434  ?       ?       0.000000       24.43414 
1 1 1 -5  -8  6  o 402.902 23.422  198.900   22.685  199.468   31.543  198.293   32.647  400.623 32.902  398.968 34.225  1.654541       47.47527 
1 1 1 -5  -8  7  o 282.424 15.461  97.092    10.502  72.124    16.623  113.677   13.548  240.452 29.236  305.147 18.477  -64.69530      34.58500 
1 1 1 -5  -8  8  o 633.505 30.581  496.664   46.634  0.0000    0.0000  496.664   46.634  ?       ?       633.505 30.581  0.000000       30.58110 
1 1 1 -5  -8  9  o 448.706 21.003  246.278   22.689  205.909   32.037  286.901   32.138  406.229 32.949  482.085 27.730  -75.85611      43.06474 
1 1 1 -5  -8  10 o 363.383 23.083  162.257   20.146  148.235   28.385  176.488   28.597  343.440 34.710  376.159 31.787  -32.71936      47.06622 
1 1 1 -5  -8  11 o 311.110 14.174  117.684   10.618  118.608   14.981  116.752   15.050  311.218 20.046  308.706 20.307  2.512146       28.53415 
1 1 1 -5  -8  12 o 433.478 31.833  233.641   33.081  233.641   33.081  0.0000    0.0000  433.478 31.833  ?       ?       0.000000       31.83296 
1 1 1 -5  -8  13 o 258.101 19.294  81.503    11.935  110.794   16.607  50.214    17.164  300.373 23.078  198.016 37.272  102.3570       43.83813 
1 1 1 -5  -8  14 o 415.441 19.815  210.299   19.817  205.559   26.072  216.786   30.496  409.209 26.533  419.227 30.336  -10.01776      40.30252 
1 1 1 -5  -8  15 o 333.015 28.934  136.545   23.032  0.0000    0.0000  136.545   23.032  ?       ?       333.015 28.934  0.000000       28.93415 
1 1 1 -5  -8  16 o 607.079 32.820  452.285   47.923  436.168   68.161  468.041   67.392  590.567 48.226  612.882 45.879  -22.31506      66.56322 
1 1 1 -5  -8  17 o 488.762 26.949  291.641   31.676  301.295   49.192  284.803   41.402  493.018 41.720  480.887 35.921  12.13098       55.05339 
1 1 1 -5  -8  18 o 296.342 20.292  106.997   14.430  106.997   14.430  0.0000    0.0000  296.342 20.292  ?       ?       0.000000       20.29247 
1 1 1 -5  -8  19 o 315.112 21.947  121.156   16.592  121.485   22.905  120.792   24.067  313.972 30.606  312.693 32.346  1.278351       44.53089 
1 1 1 -5  -8  20 o 550.280 24.396  369.317   32.330  322.412   52.408  398.133   41.078  508.475 43.098  569.925 29.960  -61.45026      52.48824 
1 1 1 -5  -8  21 o 277.273 20.810  93.957    13.829  0.0000    0.0000  93.957    13.829  ?       ?       277.273 20.810  0.000000       20.81012 
1 1 1 -5  -8  22 o 98.506  23.714  12.299    5.5714  12.450    7.1976  12.074    8.8003  99.642  28.490  100.192 32.131  -0.5502319     42.94268 
1 1 1 -5  -8  23 o 792.620 44.687  790.872   85.166  772.394   122.466 808.178   118.518 764.083 67.068  785.661 63.012  -21.57806      92.02554 
1 1 1 -5  -8  24 o 396.952 19.211  192.291   18.356  203.328   26.396  181.956   25.543  406.079 27.079  383.845 27.751  22.23465       38.77366 
1 1 1 -5  -8  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -8  26 o 245.721 21.427  74.615    12.584  81.760    17.027  66.013    18.682  255.261 28.093  226.519 35.313  28.74205       45.12418 
1 1 1 -5  -8  27 o 65.731  24.902  3.9322    5.4279  -0.0432   6.4156  13.944    10.182  58.993  25.265  105.992 34.608  -46.99926      42.84841 
1 1 1 -5  -8  28 o 541.308 29.228  370.808   38.055  0.0000    0.0000  370.808   38.055  ?       ?       541.308 29.228  0.000000       29.22778 
1 1 1 -5  -8  29 o 226.867 21.275  64.479    11.517  74.955    15.460  51.419    17.262  242.235 26.889  194.735 38.083  47.50024       46.61887 
1 1 1 -5  -8  30 o 52.830  21.995  0.9976    4.6436  2.5580    5.9063  -1.5279   7.5142  62.701  25.302  60.010  26.490  2.691536       36.63211 
1 1 1 -5  -8  31 o 185.899 18.806  43.458    8.3243  43.458    8.3243  0.0000    0.0000  185.899 18.806  ?       ?       0.000000       18.80608 
1 1 1 -5  -8  32 o 219.502 22.596  61.941    11.804  71.470    15.512  48.834    18.193  232.125 28.261  181.376 42.323  50.74866       50.89172 
1 1 1 -5  -8  33 f 108.991 24.605  15.987    6.3203  20.319    8.8728  11.524    9.0052  120.478 30.485  93.406  32.546  27.07231       44.59334 
1 1 1 -5  -8  34 o 248.049 31.235  85.648    18.291  106.629   91.575  84.776    18.668  160.769 77.702  245.749 32.241  -84.97935      84.12572 
1 1 1 -5  -8  35 o 96.745  20.041  12.428    4.5269  15.744    5.2172  2.3246    9.1066  108.949 20.589  70.369  30.118  38.58021       36.48266 
1 1 1 -5  -7  1  o 240.836 13.103  70.438    7.5900  71.290    14.111  70.091    9.0035  240.489 24.652  239.937 15.628  0.5522766      29.18824 
1 1 1 -5  -7  2  o 363.595 21.803  161.474   19.051  149.172   26.763  174.113   27.126  346.956 32.322  375.654 30.163  -28.69827      44.20981 
1 1 1 -5  -7  3  o 265.297 15.207  85.577    9.6993  79.938    14.790  89.833    12.848  254.908 24.328  271.177 19.760  -16.26927      31.34167 
1 1 1 -5  -7  4  o 450.208 35.769  251.602   38.558  251.602   38.558  0.0000    0.0000  450.208 35.769  ?       ?       0.000000       35.76868 
1 1 1 -5  -7  5  o 169.297 10.935  34.815    4.4455  33.933    5.2873  36.943    8.2114  166.882 13.232  173.196 20.005  -6.313522      23.98522 
1 1 1 -5  -7  6  o 184.907 12.699  41.590    5.6345  41.157    9.3181  41.840    7.0744  182.625 21.549  185.052 15.992  -2.427475      26.83431 
1 1 1 -5  -7  7  o 610.485 32.084  460.289   47.122  0.0000    0.0000  460.289   47.122  ?       ?       610.485 32.084  0.000000       32.08436 
1 1 1 -5  -7  8  o 471.358 19.971  270.978   22.675  277.594   34.248  265.815   30.257  474.036 30.081  464.842 27.078  9.193420       40.47320 
1 1 1 -5  -7  9  o 178.380 10.611  38.649    4.5489  37.302    6.1690  40.254    6.7344  174.718 14.763  181.436 15.523  -6.718475      21.42237 
1 1 1 -5  -7  10 o 597.315 24.622  438.039   35.430  443.898   49.185  431.719   51.080  596.642 34.291  587.305 36.201  9.336914       49.86376 
1 1 1 -5  -7  11 o 247.936 28.803  76.788    16.920  76.788    16.920  0.0000    0.0000  247.936 28.803  ?       ?       0.000000       28.80289 
1 1 1 -5  -7  12 o 323.317 15.180  127.200   11.816  151.783   14.975  86.651    19.233  352.772 17.639  263.086 30.868  89.68655       35.55229 
1 1 1 -5  -7  13 o 204.418 17.348  51.149    8.4806  60.604    11.850  41.222    12.142  221.684 22.450  180.976 28.752  40.70862       36.47798 
1 1 1 -5  -7  14 o 315.665 28.281  123.107   21.324  0.0000    0.0000  123.107   21.324  ?       ?       315.665 28.281  0.000000       28.28055 
1 1 1 -5  -7  15 f 178.762 12.664  38.866    5.4300  40.643    6.4312  34.455    10.134  182.589 14.714  166.098 26.133  16.49060       29.99064 
1 1 1 -5  -7  16 o 632.642 33.315  491.543   50.704  448.391   66.304  552.322   78.690  599.422 46.173  664.079 49.436  -64.65668      67.64505 
1 1 1 -5  -7  17 o 123.106 20.291  18.860    5.8208  18.860    5.8208  0.0000    0.0000  123.106 20.291  ?       ?       0.000000       20.29134 
1 1 1 -5  -7  18 o 466.763 26.333  265.875   29.554  290.965   35.149  205.342   54.595  487.589 30.004  401.224 58.047  86.36557       65.34266 
1 1 1 -5  -7  19 o 477.331 26.315  278.204   30.208  261.929   43.549  293.297   41.937  459.784 39.618  487.813 35.860  -28.02988      53.43728 
1 1 1 -5  -7  20 o 219.833 15.103  58.795    7.9671  52.243    9.6933  72.438    13.987  206.558 19.675  242.805 24.182  -36.24731      31.17499 
1 1 1 -5  -7  21 o 638.204 67.082  531.038   101.814 0.0000    0.0000  531.038   101.814 ?       ?       638.204 67.082  0.000000       67.08170 
1 1 1 -5  -7  22 o 434.051 22.370  230.011   23.362  231.457   39.674  229.244   28.906  430.712 38.561  431.991 27.864  -1.278229      47.57510 
1 1 1 -5  -7  23 o 499.784 23.874  305.623   28.723  288.176   40.076  324.052   41.189  481.682 34.695  511.377 33.548  -29.69495      48.26167 
1 1 1 -5  -7  24 o 626.468 53.675  508.716   80.399  508.716   80.399  0.0000    0.0000  626.468 53.675  ?       ?       0.000000       53.67527 
1 1 1 -5  -7  25 o 659.723 30.478  540.607   48.412  473.534   81.521  577.147   60.170  596.546 57.308  677.277 36.939  -80.73108      68.18134 
1 1 1 -5  -7  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -7  27 o 214.069 22.653  57.148    11.530  0.0000    0.0000  57.148    11.530  ?       ?       214.069 22.653  0.000000       22.65264 
1 1 1 -5  -7  28 o 124.803 21.616  19.790    6.2773  19.938    7.7454  19.505    10.716  123.939 26.676  121.446 34.775  2.492744       43.82827 
1 1 1 -5  -7  29 o 321.047 18.079  127.498   13.956  126.309   18.047  129.268   22.013  316.786 23.771  317.352 29.054  -0.5657654     37.53883 
1 1 1 -5  -7  30 o 148.901 23.691  28.524    8.2314  28.524    8.2314  0.0000    0.0000  148.901 23.691  ?       ?       0.000000       23.69087 
1 1 1 -5  -7  31 o 184.846 19.017  43.032    8.3658  49.206    11.118  34.973    12.702  195.470 24.066  159.427 34.037  36.04364       41.68597 
1 1 1 -5  -7  32 o 82.764  22.199  9.0262    4.5267  5.3943    5.4905  16.734    7.9985  69.403  25.278  110.489 29.451  -41.08607      38.81153 
1 1 1 -5  -7  33 o 100.111 34.007  13.756    9.8122  0.0000    0.0000  13.756    9.8122  ?       ?       100.111 34.007  0.000000       34.00697 
1 1 1 -5  -7  34 o 285.504 20.832  105.270   14.260  134.342   25.072  91.368    17.337  306.331 34.500  259.076 28.172  47.25494       44.54147 
1 1 1 -5  -7  35 o 98.844  24.862  13.473    5.9266  22.912    7.5527  -1.6512   9.5609  129.489 25.065  64.936  29.189  64.55317       38.47444 
1 1 1 -5  -6  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -6  2  o 677.805 34.497  566.122   56.264  554.624   79.680  577.557   79.460  663.438 50.118  677.763 48.890  -14.32446      70.01442 
1 1 1 -5  -6  3  o 299.694 27.908  110.630   19.960  110.630   19.960  0.0000    0.0000  299.694 27.908  ?       ?       0.000000       27.90805 
1 1 1 -5  -6  4  o 630.777 20.087  483.794   30.550  431.598   43.119  536.405   43.290  593.000 30.218  662.276 27.132  -69.27667      40.61177 
1 1 1 -5  -6  5  o 483.681 28.959  287.190   33.662  230.196   47.533  344.528   47.676  426.923 46.889  526.987 37.723  -100.0640      60.17941 
1 1 1 -5  -6  6  o 458.657 23.324  256.908   25.742  0.0000    0.0000  256.908   25.742  ?       ?       458.657 23.324  0.000000       23.32418 
1 1 1 -5  -6  7  o 275.165 11.706  91.788    7.7585  88.844    11.052  94.648    10.894  270.059 17.039  278.886 16.250  -8.827057      23.54514 
1 1 1 -5  -6  8  o 114.473 10.146  15.974    2.7751  15.587    5.2112  16.127    3.2786  111.529 20.093  114.801 12.007  -3.272720      23.40700 
1 1 1 -5  -6  9  o 389.997 17.186  185.136   16.142  177.860   21.462  194.613   24.493  380.873 23.455  397.887 25.634  -17.01392      34.74513 
1 1 1 -5  -6  10 o 241.598 25.998  72.420    14.926  72.420    14.926  0.0000    0.0000  241.598 25.998  ?       ?       0.000000       25.99813 
1 1 1 -5  -6  11 o 185.700 10.920  41.899    4.8741  51.510    5.8861  20.931    8.6939  205.854 11.894  127.862 28.852  77.99214       31.20749 
1 1 1 -5  -6  12 o 619.589 25.529  472.015   38.106  450.611   55.666  490.889   52.273  598.294 38.747  627.104 34.662  -28.80945      51.98790 
1 1 1 -5  -6  13 o 167.265 14.860  34.215    5.9385  0.0000    0.0000  34.215    5.9385  ?       ?       167.265 14.860  0.000000       14.86048 
1 1 1 -5  -6  14 o 411.634 28.841  209.011   28.481  164.236   48.349  232.804   35.245  352.716 58.850  432.783 34.005  -80.06680      67.96818 
1 1 1 -5  -6  15 o 558.037 24.083  380.209   32.368  363.330   45.011  398.286   46.581  542.236 34.563  567.977 34.128  -25.74121      48.57295 
1 1 1 -5  -6  16 o 201.557 16.939  49.573    8.1664  43.751    11.368  55.782    11.739  187.840 25.744  212.959 23.208  -25.11913      34.66049 
1 1 1 -5  -6  17 o 278.073 27.851  95.102    18.446  95.102    18.446  0.0000    0.0000  278.073 27.851  ?       ?       0.000000       27.85053 
1 1 1 -5  -6  18 o 796.945 33.731  777.817   64.753  723.938   91.312  832.320   91.839  762.319 49.889  819.172 46.631  -56.85358      68.28837 
1 1 1 -5  -6  19 o 367.584 22.015  164.650   19.447  151.766   28.336  176.124   26.739  350.549 33.904  378.852 29.466  -28.30316      44.91921 
1 1 1 -5  -6  20 o 309.279 19.600  116.542   14.560  0.0000    0.0000  116.542   14.560  ?       ?       309.279 19.600  0.000000       19.60008 
1 1 1 -5  -6  21 o 637.163 36.299  501.771   55.607  486.656   81.099  515.183   76.392  618.314 54.898  639.122 49.904  -20.80817      74.19061 
1 1 1 -5  -6  22 o 171.635 18.060  36.152    7.3715  40.675    10.317  31.433    10.536  181.081 24.204  157.882 28.700  23.19939       37.54357 
1 1 1 -5  -6  23 o 433.462 106.235 286.603   110.293 286.603   110.293 0.0000    0.0000  433.462 106.235 ?       ?       0.000000       106.2348 
1 1 1 -5  -6  24 o 608.589 34.384  461.010   50.315  467.516   94.695  458.450   59.392  588.253 67.924  603.066 41.037  -14.81354      79.35816 
1 1 1 -5  -6  25 o 399.216 17.827  194.571   17.139  198.430   25.887  191.559   22.868  400.309 26.943  394.267 24.140  6.041687       36.17553 
1 1 1 -5  -6  26 o 239.652 28.324  72.278    16.071  0.0000    0.0000  72.278    16.071  ?       ?       239.652 28.324  0.000000       28.32382 
1 1 1 -5  -6  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -6  28 o 224.267 15.773  61.849    8.4856  58.196    10.455  68.900    14.526  216.216 20.265  233.152 26.263  -16.93597      33.17269 
1 1 1 -5  -6  29 o 67.922  23.772  5.2288    4.8075  5.2288    4.8075  0.0000    0.0000  67.922  23.772  ?       ?       0.000000       23.77200 
1 1 1 -5  -6  30 o 143.370 18.349  25.856    6.2057  29.494    7.9053  20.015    10.018  151.943 22.206  121.404 33.220  30.53863       39.95879 
1 1 1 -5  -6  31 o 224.161 13.747  61.969    7.4039  55.698    9.6674  70.866    11.515  210.326 19.252  236.893 20.330  -26.56674      27.99906 
1 1 1 -5  -6  32 o 120.104 33.891  20.374    10.253  0.0000    0.0000  20.374    10.253  ?       ?       120.104 33.891  0.000000       33.89091 
1 1 1 -5  -6  33 o 229.772 17.253  66.585    9.5010  61.701    15.336  69.627    12.103  211.608 30.933  232.049 21.862  -20.44148      37.87907 
1 1 1 -5  -6  34 o 316.681 19.535  128.635   14.863  129.742   18.386  126.547   25.248  312.821 24.542  294.118 36.328  18.70300       43.84086 
1 1 1 -5  -6  35 o 226.696 32.067  73.335    17.061  73.335    17.061  0.0000    0.0000  226.696 32.067  ?       ?       0.000000       32.06660 
1 1 1 -5  -5  1  o 159.338 20.488  31.328    7.6991  31.328    7.6991  0.0000    0.0000  159.338 20.488  ?       ?       0.000000       20.48795 
1 1 1 -5  -5  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -5  3  o 383.633 21.920  179.440   20.217  162.854   25.849  205.569   32.445  363.870 29.683  408.200 33.209  -44.33057      44.54147 
1 1 1 -5  -5  4  o 222.544 12.657  60.114    6.7722  60.754    10.832  59.704    8.6773  222.764 20.366  221.372 16.351  1.391800       26.11802 
1 1 1 -5  -5  5  o 589.542 33.250  427.741   47.133  0.0000    0.0000  427.741   47.133  ?       ?       589.542 33.250  0.000000       33.25027 
1 1 1 -5  -5  6  o 508.639 29.579  317.585   36.165  0.0000    0.0000  317.585   36.165  ?       ?       508.639 29.579  0.000000       29.57890 
1 1 1 -5  -5  7  o 159.488 9.9461  30.874    3.8106  25.047    7.0295  33.300    4.5347  142.002 21.149  165.519 11.418  -23.51695      24.03413 
1 1 1 -5  -5  8  o 560.365 19.324  382.081   26.103  371.979   37.219  391.860   36.620  550.467 28.099  565.410 26.904  -14.94269      38.90251 
1 1 1 -5  -5  9  o 439.038 37.793  241.078   39.669  241.078   39.669  0.0000    0.0000  439.038 37.793  ?       ?       0.000000       37.79341 
1 1 1 -5  -5  10 o 193.559 15.151  45.743    7.0238  64.266    9.9956  27.675    9.8720  229.136 18.219  147.579 28.742  81.55634       34.02960 
1 1 1 -5  -5  11 o 390.261 16.966  185.544   15.947  180.758   20.791  192.383   24.853  383.845 22.535  394.934 26.214  -11.08969      34.56885 
1 1 1 -5  -5  12 o 338.588 21.425  140.595   17.423  0.0000    0.0000  140.595   17.423  ?       ?       338.588 21.425  0.000000       21.42455 
1 1 1 -5  -5  13 o 602.714 24.198  445.518   35.139  412.523   49.212  479.838   50.190  574.648 35.648  621.060 33.599  -46.41187      48.98641 
1 1 1 -5  -5  14 f 221.814 15.682  59.991    8.3437  57.799    11.910  62.104    11.692  216.416 23.155  224.677 21.830  -8.261108      31.82356 
1 1 1 -5  -5  15 o 694.802 29.176  592.044   48.831  538.364   70.817  640.702   67.423  655.389 45.031  718.449 39.018  -63.06000      59.58330 
1 1 1 -5  -5  16 o 421.986 37.596  220.694   37.901  220.694   37.901  0.0000    0.0000  421.986 37.596  ?       ?       0.000000       37.59623 
1 1 1 -5  -5  17 o 445.704 20.225  241.428   21.706  219.650   34.047  256.341   28.175  422.505 33.657  458.385 25.561  -35.87930      42.26254 
1 1 1 -5  -5  18 o 519.350 23.345  328.231   29.196  336.760   41.334  319.739   41.245  524.029 32.837  510.359 33.662  13.67062       47.02573 
1 1 1 -5  -5  19 f 653.766 37.559  526.529   59.031  0.0000    0.0000  526.529   59.031  ?       ?       653.766 37.559  0.000000       37.55890 
1 1 1 -5  -5  20 o 176.182 16.526  37.940    6.9472  37.815    9.8033  38.065    9.8466  174.719 23.864  175.302 23.887  -0.5822754     33.76467 
1 1 1 -5  -5  21 o 565.811 31.220  393.566   42.481  361.523   58.048  430.517   62.335  536.900 45.202  586.589 44.345  -49.68927      63.32281 
1 1 1 -5  -5  22 o 388.067 39.678  188.637   36.651  188.637   36.651  0.0000    0.0000  388.067 39.678  ?       ?       0.000000       39.67821 
1 1 1 -5  -5  23 o 461.078 23.592  260.197   26.174  252.567   33.240  272.648   42.462  452.126 30.634  467.013 37.989  -14.88654      48.80117 
1 1 1 -5  -5  24 o 210.165 17.496  54.079    8.7966  48.802    12.618  59.068    12.270  197.546 27.178  218.501 23.635  -20.95526      36.01714 
1 1 1 -5  -5  25 o 310.757 20.340  118.534   15.176  0.0000    0.0000  118.534   15.176  ?       ?       310.757 20.340  0.000000       20.33995 
1 1 1 -5  -5  26 o 346.069 23.960  148.385   19.894  157.612   30.008  141.149   26.574  351.276 35.888  333.459 33.460  17.81699       49.06691 
1 1 1 -5  -5  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -5  28 o 148.929 24.126  28.306    8.3780  28.306    8.3780  0.0000    0.0000  148.929 24.126  ?       ?       0.000000       24.12595 
1 1 1 -5  -5  29 f 373.722 23.455  175.655   21.055  154.439   29.759  196.921   29.794  340.596 36.773  389.234 31.988  -48.63760      48.73907 
1 1 1 -5  -5  30 o 64.427  19.680  5.2056    3.3428  6.2695    3.7342  0.9131    7.5010  70.163  20.658  64.702  27.502  5.460777       34.39605 
1 1 1 -5  -5  31 o 249.190 30.068  82.490    17.724  0.0000    0.0000  82.490    17.724  ?       ?       249.190 30.068  0.000000       30.06802 
1 1 1 -5  -5  32 o 285.730 18.946  103.159   12.995  98.425    21.013  106.091   16.537  267.186 33.297  285.836 24.191  -18.65067      41.15705 
1 1 1 -5  -5  33 o 187.178 15.357  43.915    6.8787  49.101    8.4223  33.525    11.921  196.704 17.932  153.388 33.160  43.31575       37.69825 
1 1 1 -5  -5  34 o 114.046 30.194  18.601    8.4431  18.601    8.4431  0.0000    0.0000  114.046 30.194  ?       ?       0.000000       30.19437 
1 1 1 -5  -4  1  o 433.506 35.226  232.025   36.549  232.025   36.549  0.0000    0.0000  433.506 35.226  ?       ?       0.000000       35.22564 
1 1 1 -5  -4  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -4  3  o 184.004 11.555  41.103    5.1071  41.666    7.5071  40.618    6.9680  184.656 17.031  182.433 15.982  2.222122       23.35553 
1 1 1 -5  -4  4  o 485.421 23.836  287.323   27.848  271.647   35.435  312.643   45.035  470.216 31.394  502.831 37.365  -32.61554      48.80317 
1 1 1 -5  -4  5  o 220.891 13.354  59.262    7.0883  0.0000    0.0000  59.262    7.0883  ?       ?       220.891 13.354  0.000000       13.35411 
1 1 1 -5  -4  6  o 147.186 9.2236  26.286    3.2610  24.681    4.0102  29.419    5.6030  142.361 11.773  155.116 15.155  -12.75502      19.19060 
1 1 1 -5  -4  7  o 361.646 14.300  158.635   12.460  155.117   16.359  163.497   19.230  356.942 19.053  366.000 21.863  -9.057892      28.99980 
1 1 1 -5  -4  8  o 502.339 26.701  309.241   32.266  309.241   32.266  0.0000    0.0000  502.339 26.701  ?       ?       0.000000       26.70092 
1 1 1 -5  -4  9  o 537.347 17.385  350.981   22.524  389.955   31.733  311.410   31.975  564.888 23.318  503.811 26.380  61.07626       35.20893 
1 1 1 -5  -4  10 o 150.244 8.5483  27.382    3.0879  27.603    4.3015  27.146    4.4354  150.507 11.936  149.189 12.427  1.318634       17.23078 
1 1 1 -5  -4  11 o 333.210 24.251  136.707   19.375  0.0000    0.0000  136.707   19.375  ?       ?       333.210 24.251  0.000000       24.25117 
1 1 1 -5  -4  12 o 405.719 22.138  201.840   21.602  149.648   40.620  222.421   25.508  337.482 51.483  425.079 24.966  -87.59732      57.21683 
1 1 1 -5  -4  13 o 169.115 10.738  34.760    4.3616  33.847    5.2158  36.883    7.9536  166.593 13.073  172.950 19.382  -6.357040      23.37854 
1 1 1 -5  -4  14 o 565.398 20.439  389.735   27.854  354.557   42.982  415.205   36.572  534.792 33.458  581.811 26.103  -47.01892      42.43597 
1 1 1 -5  -4  15 o 241.726 23.734  71.854    13.672  71.854    13.672  0.0000    0.0000  241.726 23.734  ?       ?       0.000000       23.73406 
1 1 1 -5  -4  16 o 1114.05 49.405  1549.50   132.549 1439.90   170.716 1715.86   210.329 1059.18 67.107  1146.60 76.417  -87.42737      101.6999 
1 1 1 -5  -4  17 o 355.885 16.444  153.686   14.090  126.145   24.385  167.490   17.264  319.851 32.008  371.202 19.331  -51.35165      37.39270 
1 1 1 -5  -4  18 o 612.363 45.392  465.492   66.630  0.0000    0.0000  465.492   66.630  ?       ?       612.363 45.392  0.000000       45.39176 
1 1 1 -5  -4  19 o 894.133 31.768  978.400   68.468  931.447   100.329 1019.33   93.670  864.718 48.250  907.632 42.869  -42.91449      64.54302 
1 1 1 -5  -4  20 o 445.183 25.292  242.184   27.072  246.411   40.656  238.817   36.286  445.658 38.154  439.790 34.451  5.867371       51.40583 
1 1 1 -5  -4  21 o 481.120 32.133  285.272   37.110  285.272   37.110  0.0000    0.0000  481.120 32.133  ?       ?       0.000000       32.13324 
1 1 1 -5  -4  22 o 429.555 32.252  228.130   33.203  223.685   41.193  236.374   56.099  422.318 40.914  427.711 55.646  -5.392853      69.06800 
1 1 1 -5  -4  23 o 541.270 23.683  358.476   30.874  326.397   44.875  387.307   42.542  511.665 36.569  559.761 31.608  -48.09628      48.33613 
1 1 1 -5  -4  24 o 248.856 19.292  75.903    11.500  0.0000    0.0000  75.903    11.500  ?       ?       248.856 19.292  0.000000       19.29159 
1 1 1 -5  -4  25 o 288.027 16.229  101.301   11.240  104.605   15.180  97.290    16.723  291.400 21.733  280.053 24.997  11.34665       33.12362 
1 1 1 -5  -4  26 o 215.692 17.668  57.217    9.1199  53.450    13.076  60.786    12.726  205.896 26.952  220.604 24.297  -14.70712      36.28673 
1 1 1 -5  -4  27 o 81.042  17.265  8.3405    3.2745  9.2204    3.9567  6.4278    5.8336  84.947  19.679  75.287  26.197  9.659897       32.76537 
1 1 1 -5  -4  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -4  29 o 151.379 16.272  28.493    5.8536  22.543    8.1150  34.946    8.4518  131.289 26.517  166.139 21.581  -34.85019      34.18884 
1 1 1 -5  -4  30 o 206.702 24.977  54.986    12.212  0.0000    0.0000  54.986    12.212  ?       ?       206.702 24.977  0.000000       24.97664 
1 1 1 -5  -4  31 o 173.264 16.703  37.596    6.9004  37.574    9.9993  37.616    9.5346  169.475 25.205  170.239 23.852  -0.7634735     34.70192 
1 1 1 -5  -4  32 f 215.088 15.108  57.678    7.7954  69.275    9.8332  38.061    12.789  234.584 17.489  164.538 33.339  70.04611       37.64742 
1 1 1 -5  -4  33 o 82.414  28.093  8.8195    6.6968  8.8195    6.6968  0.0000    0.0000  82.414  28.093  ?       ?       0.000000       28.09279 
1 1 1 -5  -4  34 o 108.915 18.179  15.415    4.6118  13.684    5.7953  18.404    7.6156  100.036 24.251  114.541 27.820  -14.50454      36.90607 
1 1 1 -5  -3  1  o 540.224 30.364  357.583   39.442  357.583   39.442  0.0000    0.0000  540.224 30.364  ?       ?       0.000000       30.36407 
1 1 1 -5  -3  2  o 345.765 14.542  144.965   12.112  157.064   16.272  129.932   18.138  359.403 18.819  326.139 23.187  33.26376       29.86295 
1 1 1 -5  -3  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -3  4  o 479.482 22.651  280.007   26.147  0.0000    0.0000  280.007   26.147  ?       ?       479.482 22.651  0.000000       22.65137 
1 1 1 -5  -3  5  o 122.132 8.2165  18.104    2.4086  16.772    2.9227  20.922    4.2522  117.326 10.427  130.777 13.670  -13.45125      17.19220 
1 1 1 -5  -3  6  o 561.261 27.434  385.281   37.061  350.619   52.863  418.786   51.973  530.847 41.579  582.107 37.177  -51.25922      55.77570 
1 1 1 -5  -3  7  o 286.302 19.853  100.019   13.637  100.019   13.637  0.0000    0.0000  286.302 19.853  ?       ?       0.000000       19.85258 
1 1 1 -5  -3  8  f 339.599 10.936  139.642   8.9544  134.787   10.627  151.525   16.625  333.397 13.230  352.605 19.607  -19.20776      23.65323 
1 1 1 -5  -3  9  o 183.534 9.4294  40.838    4.1641  40.918    5.2327  40.701    6.8762  183.481 11.877  182.514 15.760  0.9661407      19.73370 
1 1 1 -5  -3  10 o 365.943 16.751  163.008   14.760  152.586   21.834  171.777   20.029  351.979 25.875  374.506 22.252  -22.52744      34.12777 
1 1 1 -5  -3  11 f 453.813 27.983  254.425   30.509  0.0000    0.0000  254.425   30.509  ?       ?       453.813 27.983  0.000000       27.98259 
1 1 1 -5  -3  12 o 428.872 15.612  223.731   16.138  209.087   23.417  236.977   22.271  412.547 23.610  440.056 21.024  -27.50891      31.61376 
1 1 1 -5  -3  13 o 402.703 15.919  197.260   15.446  183.783   20.764  213.958   23.113  387.248 22.304  417.730 23.007  -30.48221      32.04402 
1 1 1 -5  -3  14 o 533.753 42.730  358.619   54.602  358.619   54.602  0.0000    0.0000  533.753 42.730  ?       ?       0.000000       42.72966 
1 1 1 -5  -3  15 o 182.389 14.697  40.552    6.4170  42.281    9.3998  39.043    8.7817  185.275 21.408  178.046 20.823  7.228806       29.86433 
1 1 1 -5  -3  16 o 658.075 28.177  529.014   44.663  489.301   65.194  564.138   61.312  627.792 43.279  676.500 37.689  -48.70819      57.38920 
1 1 1 -5  -3  17 o 752.880 45.668  702.724   82.617  0.0000    0.0000  702.724   82.617  ?       ?       752.880 45.668  0.000000       45.66797 
1 1 1 -5  -3  18 o 560.003 27.179  382.609   36.636  373.543   71.438  385.845   42.676  544.478 55.104  561.327 31.619  -16.84930      63.53067 
1 1 1 -5  -3  19 o 266.435 15.104  86.214    9.6755  84.025    18.032  87.099    11.466  260.858 29.129  267.483 17.858  -6.624817      34.16689 
1 1 1 -5  -3  20 o 558.362 20.215  379.089   27.206  378.035   42.713  379.809   35.290  554.562 32.040  557.500 26.294  -2.937439      41.44768 
1 1 1 -5  -3  21 f 651.484 47.662  533.974   74.445  533.974   74.445  0.0000    0.0000  651.484 47.662  ?       ?       0.000000       47.66163 
1 1 1 -5  -3  22 o 45.734  18.241  1.2694    3.0324  -0.1403   3.8043  3.7254    5.0215  45.572  19.485  64.029  24.018  -18.45707      30.92737 
1 1 1 -5  -3  23 o 181.598 13.236  40.170    5.7633  44.954    10.485  38.098    6.8991  190.493 23.281  176.393 16.388  14.09970       28.47049 
1 1 1 -5  -3  24 o 252.152 24.242  78.643    14.576  0.0000    0.0000  78.643    14.576  ?       ?       252.152 24.242  0.000000       24.24240 
1 1 1 -5  -3  25 o 107.065 18.130  14.365    4.5193  14.836    6.3806  13.890    6.4019  107.636 25.029  104.095 25.644  3.540558       35.83412 
1 1 1 -5  -3  26 f 154.299 16.454  29.380    6.0347  24.387    8.5100  34.430    8.5591  137.988 26.508  165.896 21.905  -27.90831      34.38773 
1 1 1 -5  -3  27 o 309.055 22.043  118.745   16.339  118.745   16.339  0.0000    0.0000  309.055 22.043  ?       ?       0.000000       22.04346 
1 1 1 -5  -3  28 o 199.545 42.600  55.147    19.898  -17.3083  60.921  63.799    21.052  144.871 68.108  215.391 41.994  -70.52023      80.01408 
1 1 1 -5  -3  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -3  30 o 159.078 18.353  31.847    6.9194  0.0000    0.0000  31.847    6.9194  ?       ?       159.078 18.353  0.000000       18.35292 
1 1 1 -5  -3  31 o 181.904 16.668  41.458    7.2388  38.973    11.416  43.129    9.3615  170.451 28.764  183.383 21.556  -12.93257      35.94498 
1 1 1 -5  -3  32 o 106.172 21.151  14.815    5.2311  6.9734    7.4457  22.458    7.3510  78.332  29.274  129.884 24.337  -51.55241      38.06907 
1 1 1 -5  -3  33 o 250.783 22.276  81.964    13.347  91.474    20.035  74.378    17.895  253.949 33.495  228.908 33.362  25.04047       47.27517 
1 1 1 -5  -3  34 o 227.579 14.259  64.802    7.7950  63.458    10.814  66.257    11.247  221.138 20.488  225.697 20.877  -4.559174      29.25056 
1 1 1 -5  -2  1  o 212.520 9.5517  54.693    4.8882  55.268    5.7683  53.230    9.2068  213.506 11.230  208.728 18.461  4.777740       21.60810 
1 1 1 -5  -2  2  o 500.038 21.413  304.165   25.790  263.806   33.902  359.602   39.733  463.743 30.449  541.717 30.504  -77.97388      43.09999 
1 1 1 -5  -2  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -2  4  f 138.876 8.4109  23.388    2.8068  23.280    4.6518  23.450    3.5197  137.973 14.166  138.876 10.577  -0.9027252     17.67934 
1 1 1 -5  -2  5  o 648.323 25.462  512.581   39.775  479.882   56.361  545.025   56.140  623.520 37.616  665.572 35.062  -42.05237      51.42276 
1 1 1 -5  -2  6  o 443.195 32.994  242.054   35.050  242.054   35.050  0.0000    0.0000  443.195 32.994  ?       ?       0.000000       32.99406 
1 1 1 -5  -2  7  o 343.831 15.555  143.526   12.879  131.646   16.493  162.083   20.614  328.486 20.906  364.136 23.576  -35.64999      31.50997 
1 1 1 -5  -2  8  o 322.225 14.434  126.030   11.200  143.739   14.477  99.629    17.676  343.736 17.503  284.500 26.023  59.23639       31.36143 
1 1 1 -5  -2  9  o 884.979 32.359  965.962   69.019  917.322   91.153  1031.32   105.663 854.446 44.340  902.513 48.674  -48.06714      65.84228 
1 1 1 -5  -2  10 o 405.047 22.282  200.888   21.705  0.0000    0.0000  200.888   21.705  ?       ?       405.047 22.282  0.000000       22.28182 
1 1 1 -5  -2  11 o 134.196 9.2789  21.889    2.9877  19.951    5.7332  22.612    3.5005  126.545 19.382  136.248 10.729  -9.702934      22.15341 
1 1 1 -5  -2  12 o 481.673 19.800  283.345   22.976  281.329   33.699  285.096   31.407  476.639 29.429  480.720 27.173  -4.080444      40.05508 
1 1 1 -5  -2  13 o 443.194 26.185  241.670   27.892  241.670   27.892  0.0000    0.0000  443.194 26.185  ?       ?       0.000000       26.18483 
1 1 1 -5  -2  14 o 629.828 30.061  488.108   45.577  474.018   59.172  508.660   71.465  616.177 39.993  634.452 46.990  -18.27527      61.70501 
1 1 1 -5  -2  15 o 726.699 34.504  650.155   60.361  611.758   78.261  706.534   94.833  699.251 46.625  748.005 52.854  -48.75317      70.48046 
1 1 1 -5  -2  16 o 986.684 73.812  1258.89   174.553 0.0000    0.0000  1258.89   174.553 ?       ?       986.684 73.812  0.000000       73.81226 
1 1 1 -5  -2  17 o 842.802 34.083  869.851   69.206  838.213   98.732  900.411   97.036  820.558 50.077  851.903 47.367  -31.34467      68.92995 
1 1 1 -5  -2  18 f 511.828 24.475  319.129   30.156  317.225   50.593  320.178   37.556  505.932 41.794  511.378 30.559  -5.446472      51.77435 
1 1 1 -5  -2  19 o 731.414 40.337  661.503   70.952  626.090   102.508 694.073   98.306  700.789 61.202  741.635 55.303  -40.84631      82.48689 
1 1 1 -5  -2  20 o 391.281 34.849  189.603   32.576  189.603   32.576  0.0000    0.0000  391.281 34.849  ?       ?       0.000000       34.84867 
1 1 1 -5  -2  21 o 479.143 17.290  278.886   19.968  276.389   30.053  280.859   26.718  475.029 26.308  479.648 23.141  -4.618805      35.03726 
1 1 1 -5  -2  22 o 315.980 16.419  121.473   12.482  110.668   20.438  127.901   15.764  299.117 28.652  323.603 20.280  -24.48587      35.10258 
1 1 1 -5  -2  23 o 522.589 39.424  343.152   49.373  0.0000    0.0000  343.152   49.373  ?       ?       522.589 39.424  0.000000       39.42386 
1 1 1 -5  -2  24 o 326.436 15.834  129.858   12.441  120.634   17.904  138.471   17.301  312.697 23.898  335.815 21.452  -23.11780      32.11364 
1 1 1 -5  -2  25 o 248.585 16.509  75.650    9.8514  78.520    17.424  74.301    11.944  249.589 29.485  245.465 20.337  4.124176       35.81799 
1 1 1 -5  -2  26 o 465.783 31.317  274.330   35.012  274.330   35.012  0.0000    0.0000  465.783 31.317  ?       ?       0.000000       31.31724 
1 1 1 -5  -2  27 f 144.362 14.572  25.701    5.0093  26.760    7.6396  24.903    6.6346  145.308 22.504  140.749 20.095  4.558563       30.17006 
1 1 1 -5  -2  28 o 310.536 19.645  119.848   14.653  120.532   23.327  119.402   18.831  304.239 32.250  306.894 25.651  -2.655640      41.20684 
1 1 1 -5  -2  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -2  30 f 90.974  20.091  10.748    4.2946  7.7332    5.7386  14.587    6.4747  78.650  25.998  104.700 25.787  -26.05002      36.61791 
1 1 1 -5  -2  31 o 137.236 13.780  23.447    4.5040  23.669    7.2720  23.309    5.7368  134.327 23.266  135.414 17.993  -1.087189      29.41193 
1 1 1 -5  -2  32 o 80.603  26.455  8.4579    5.9460  8.4579    5.9460  0.0000    0.0000  80.603  26.455  ?       ?       0.000000       26.45464 
1 1 1 -5  -2  33 o 124.495 18.241  20.008    5.3199  12.394    7.5732  27.424    7.4747  94.339  29.755  144.086 22.200  -49.74712      37.12413 
1 1 1 -5  -1  1  o 464.576 24.952  263.365   27.883  182.948   35.525  392.411   45.001  383.729 38.882  565.238 33.122  -181.5091      51.07780 
1 1 1 -5  -1  2  o 253.211 16.235  77.975    9.8722  0.0000    0.0000  77.975    9.8722  ?       ?       253.211 16.235  0.000000       16.23473 
1 1 1 -5  -1  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -1  4  o 257.662 12.542  80.493    7.7786  77.381    13.279  82.119    9.5978  251.441 22.099  259.977 15.360  -8.535278      26.91304 
1 1 1 -5  -1  5  o 222.488 10.113  59.959    5.4179  61.020    7.6555  58.894    7.6687  224.081 14.224  220.096 14.513  3.985535       20.32147 
1 1 1 -5  -1  6  o 444.372 21.787  240.553   23.303  240.553   23.303  0.0000    0.0000  444.372 21.787  ?       ?       0.000000       21.78749 
1 1 1 -5  -1  7  o 562.037 15.518  383.032   21.036  373.036   25.718  403.238   36.565  553.976 19.259  574.259 26.445  -20.28314      32.71432 
1 1 1 -5  -1  8  o 690.068 25.048  581.871   41.661  564.182   54.999  605.682   63.812  676.132 33.801  698.635 37.976  -22.50275      50.83956 
1 1 1 -5  -1  9  o 171.802 16.824  36.169    6.8887  0.0000    0.0000  36.169    6.8887  ?       ?       171.802 16.824  0.000000       16.82387 
1 1 1 -5  -1  10 o 308.262 11.670  115.247   8.6691  114.536   12.569  115.892   11.972  306.494 17.054  308.469 16.132  -1.974854      23.47528 
1 1 1 -5  -1  11 o 160.979 16.228  31.806    6.2207  32.795    7.3962  29.414    11.500  162.969 19.164  151.326 32.451  11.64355       37.68775 
1 1 1 -5  -1  12 o 417.282 31.556  216.545   31.555  216.545   31.555  0.0000    0.0000  417.282 31.556  ?       ?       0.000000       31.55638 
1 1 1 -5  -1  13 o 144.937 11.380  25.584    3.9502  23.985    6.4997  26.521    4.9742  138.984 19.941  147.232 14.169  -8.248413      24.46232 
1 1 1 -5  -1  14 o 342.057 12.833  141.838   10.579  143.226   15.759  140.700   14.273  342.849 19.115  340.068 17.443  2.780396       25.87769 
1 1 1 -5  -1  15 o 276.831 11.663  92.844    7.7774  100.012   13.084  88.927    9.6718  286.507 19.023  270.606 14.861  15.90109       24.13985 
1 1 1 -5  -1  16 o 133.755 11.705  21.795    3.7416  0.0000    0.0000  21.795    3.7416  ?       ?       133.755 11.705  0.000000       11.70475 
1 1 1 -5  -1  17 o 691.560 25.700  582.267   42.834  600.775   66.720  569.290   55.867  698.395 39.735  681.609 34.058  16.78668       52.33341 
1 1 1 -5  -1  18 o 783.701 32.139  751.811   60.680  736.922   109.294 758.445   72.958  763.067 59.805  784.755 38.627  -21.68896      71.19456 
1 1 1 -5  -1  19 o 672.992 52.308  570.391   84.321  570.391   84.321  0.0000    0.0000  672.992 52.308  ?       ?       0.000000       52.30814 
1 1 1 -5  -1  20 o 460.827 27.498  260.260   30.454  267.876   51.522  256.171   37.755  461.078 46.938  455.189 34.616  5.889740       58.32206 
1 1 1 -5  -1  21 o 705.865 36.284  616.842   61.625  578.824   89.655  650.890   84.846  672.449 55.725  717.701 49.266  -45.25153      74.38014 
1 1 1 -5  -1  22 o 124.905 16.180  19.244    4.7645  0.0000    0.0000  19.244    4.7645  ?       ?       124.905 16.180  0.000000       16.17989 
1 1 1 -5  -1  23 o 77.881  17.112  7.6599    3.1293  9.7857    5.2710  6.5028    3.8888  88.012  24.103  72.292  21.025  15.71995       31.98459 
1 1 1 -5  -1  24 o 272.218 15.524  90.410    10.160  91.601    18.173  89.869    12.254  270.770 28.214  270.716 18.867  0.5331421E-01  33.94118 
1 1 1 -5  -1  25 f 429.794 26.112  229.621   26.967  229.621   26.967  0.0000    0.0000  429.794 26.112  ?       ?       0.000000       26.11238 
1 1 1 -5  -1  26 o 272.320 15.749  90.868    10.310  91.504    18.749  90.593    12.344  268.440 29.411  270.999 18.987  -2.559265      35.00716 
1 1 1 -5  -1  27 o 210.151 16.837  54.538    8.4710  50.307    13.445  57.324    10.908  197.456 29.074  214.042 21.396  -16.58533      36.09801 
1 1 1 -5  -1  28 o 286.913 24.217  104.114   16.618  0.0000    0.0000  104.114   16.618  ?       ?       286.913 24.217  0.000000       24.21713 
1 1 1 -5  -1  29 o 277.024 25.118  98.236    16.616  80.416    119.191 98.589    16.780  190.549 91.199  277.389 25.337  -86.83963      94.65314 
1 1 1 -5  -1  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  -1  31 o 202.648 28.085  55.008    13.371  55.008    13.371  0.0000    0.0000  202.648 28.085  ?       ?       0.000000       28.08465 
1 1 1 -5  -1  32 o 47.566  18.715  1.8046    3.1517  4.2764    5.1179  0.2946    4.0001  64.064  24.200  46.856  20.005  17.20877       31.39828 
1 1 1 -5  -1  33 o 127.803 14.053  20.544    4.2646  19.225    5.4807  22.569    6.7895  121.464 19.338  130.291 22.391  -8.827881      29.58570 
1 1 1 -5  0   1  o 286.524 14.176  99.597    9.7756  0.0000    0.0000  99.597    9.7756  ?       ?       286.524 14.176  0.000000       14.17595 
1 1 1 -5  0   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  0   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  0   4  o 774.213 30.653  733.461   57.181  708.202   80.872  758.714   80.859  755.092 44.561  782.402 42.973  -27.30975      61.90549 
1 1 1 -5  0   5  o 818.723 39.120  827.831   77.100  827.831   77.100  0.0000    0.0000  818.723 39.120  ?       ?       0.000000       39.11966 
1 1 1 -5  0   6  o 318.270 12.783  122.765   9.8026  161.177   14.144  87.257    13.598  364.360 16.118  267.148 21.259  97.21228       26.67891 
1 1 1 -5  0   7  o 460.830 15.670  257.658   17.408  255.204   24.708  260.077   24.530  457.407 22.443  461.844 22.064  -4.436066      31.47221 
1 1 1 -5  0   8  o 330.503 15.945  132.774   12.685  0.0000    0.0000  132.774   12.685  ?       ?       330.503 15.945  0.000000       15.94485 
1 1 1 -5  0   9  o 459.507 21.002  257.803   23.237  269.016   38.001  251.106   29.367  465.187 34.073  451.802 27.047  13.38440       43.50363 
1 1 1 -5  0   10 o 418.072 19.128  213.321   19.255  234.737   31.764  200.881   24.210  435.045 30.435  404.118 24.936  30.92755       39.34581 
1 1 1 -5  0   11 o 727.215 32.658  657.225   57.191  651.470   63.839  680.619   128.712 721.255 36.784  695.752 77.967  25.50317       86.20815 
1 1 1 -5  0   12 o 713.371 84.257  723.827   142.314 723.827   142.314 0.0000    0.0000  713.371 84.257  ?       ?       0.000000       84.25684 
1 1 1 -5  0   13 o 868.431 32.086  930.344   67.157  891.446   88.786  982.357   102.667 842.293 43.812  880.453 48.487  -38.15979      65.34901 
1 1 1 -5  0   14 o 147.361 9.8020  26.368    3.4674  29.605    6.1946  24.890    4.1843  155.374 16.780  142.908 12.246  12.46596       20.77324 
1 1 1 -5  0   15 o 624.373 63.814  498.862   94.841  0.0000    0.0000  498.862   94.841  ?       ?       624.373 63.814  0.000000       63.81379 
1 1 1 -5  0   16 o 376.073 21.368  172.129   19.321  166.719   25.268  179.744   29.979  368.899 28.595  382.263 32.801  -13.36404      43.51547 
1 1 1 -5  0   17 o 264.489 12.987  84.805    8.2675  75.297    13.086  91.122    10.666  248.116 22.076  273.873 16.203  -25.75665      27.38427 
1 1 1 -5  0   18 o 488.601 34.007  293.716   39.864  293.716   39.864  0.0000    0.0000  488.601 34.007  ?       ?       0.000000       34.00666 
1 1 1 -5  0   19 o 77.857  15.383  7.5984    2.7888  11.245    5.0452  5.9938    3.3466  94.302  22.480  69.285  19.296  25.01691       29.62513 
1 1 1 -5  0   20 o 226.710 16.411  62.635    8.9214  62.521    14.053  62.713    11.546  224.827 26.393  226.104 21.407  -1.277222      33.98324 
1 1 1 -5  0   21 o 415.536 30.984  213.234   30.860  0.0000    0.0000  213.234   30.860  ?       ?       415.536 30.984  0.000000       30.98442 
1 1 1 -5  0   22 o 290.844 18.757  103.308   13.100  97.342    20.632  107.338   16.957  279.436 31.110  295.420 23.982  -15.98395      39.28079 
1 1 1 -5  0   23 o 323.885 25.646  129.637   19.890  55.449    37.214  159.306   23.533  202.844 66.159  358.683 27.384  -155.8392      71.60184 
1 1 1 -5  0   24 o 782.307 47.171  796.916   88.677  796.916   88.677  0.0000    0.0000  782.307 47.171  ?       ?       0.000000       47.17102 
1 1 1 -5  0   25 o 449.632 26.511  251.987   28.650  178.824   74.079  264.856   31.068  325.367 90.846  460.118 28.102  -134.7509      95.09317 
1 1 1 -5  0   26 o 310.488 24.262  120.597   18.042  74.599    40.354  132.089   20.170  218.749 68.643  324.204 25.987  -105.4556      73.39772 
1 1 1 -5  0   27 o 179.301 21.130  40.409    8.9713  0.0000    0.0000  40.409    8.9713  ?       ?       179.301 21.130  0.000000       21.13020 
1 1 1 -5  0   28 o 206.846 14.247  52.672    7.0713  44.520    13.772  55.590    8.2406  182.838 32.384  211.923 16.230  -29.08453      36.22367 
1 1 1 -5  0   29 o 241.052 17.639  72.459    10.194  68.203    17.546  74.627    12.525  225.024 33.302  242.749 21.597  -17.72507      39.69215 
1 1 1 -5  0   30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  0   31 o 312.049 17.384  122.357   13.045  132.037   26.037  119.114   15.073  305.618 35.977  305.502 20.556  0.1159058      41.43505 
1 1 1 -5  0   32 o 184.266 17.815  43.242    7.8263  42.666    13.684  43.522    9.5407  171.913 34.175  182.374 22.120  -10.46112      40.70906 
1 1 1 -5  1   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  1   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  1   3  o 381.713 17.136  176.898   15.751  176.024   25.706  177.423   19.931  378.898 28.306  381.618 21.723  -2.720276      35.68076 
1 1 1 -5  1   4  o 280.738 16.748  95.827    11.299  95.827    11.299  0.0000    0.0000  280.738 16.748  ?       ?       0.000000       16.74758 
1 1 1 -5  1   5  o 515.377 21.280  323.215   26.420  417.166   37.497  230.586   37.232  584.356 26.649  431.699 36.052  152.6575       44.83227 
1 1 1 -5  1   6  o 353.233 12.997  151.208   11.065  154.517   17.238  148.890   14.429  356.118 20.132  350.005 17.128  6.113098       26.43233 
1 1 1 -5  1   7  o 626.405 36.350  485.862   54.735  0.0000    0.0000  485.862   54.735  ?       ?       626.405 36.350  0.000000       36.34955 
1 1 1 -5  1   8  o 161.656 9.3129  31.703    3.6192  32.562    4.7034  30.457    5.6670  163.573 11.993  157.786 15.059  5.787354       19.25146 
1 1 1 -5  1   9  o 223.461 10.341  60.556    5.5637  60.113    7.9377  60.984    7.8006  222.091 14.890  223.753 14.519  -1.662811      20.79692 
1 1 1 -5  1   10 o 282.159 12.563  96.675    8.5366  94.136    12.197  99.113    11.952  277.496 18.309  284.927 17.459  -7.431061      25.29835 
1 1 1 -5  1   11 o 189.704 13.913  43.881    6.3279  43.881    6.3279  0.0000    0.0000  189.704 13.913  ?       ?       0.000000       13.91343 
1 1 1 -5  1   12 o 262.887 12.113  83.867    7.6669  85.775    11.399  82.290    10.361  265.047 17.919  259.793 16.606  5.253784       24.43048 
1 1 1 -5  1   13 o 278.867 12.723  94.334    8.5429  97.234    12.362  91.684    11.819  282.415 18.229  274.245 17.950  8.170074       25.58282 
1 1 1 -5  1   14 o 279.582 16.930  95.071    11.374  0.0000    0.0000  95.071    11.374  ?       ?       279.582 16.930  0.000000       16.93011 
1 1 1 -5  1   15 o 209.414 10.264  53.128    5.1734  55.415    7.1738  50.650    7.4678  213.564 13.991  204.000 15.274  9.563675       20.71292 
1 1 1 -5  1   16 o 394.188 16.501  188.442   15.668  186.187   22.702  190.494   21.652  390.775 24.181  395.507 22.772  -4.731384      33.21635 
1 1 1 -5  1   17 o 702.897 56.097  621.777   94.405  621.777   94.405  0.0000    0.0000  702.897 56.097  ?       ?       0.000000       56.09706 
1 1 1 -5  1   18 o 497.102 23.119  301.065   27.669  299.481   36.249  303.276   42.830  494.103 30.537  495.699 36.035  -1.595886      47.23353 
1 1 1 -5  1   19 o 570.260 25.657  397.249   35.233  400.813   58.551  395.226   44.113  566.792 43.112  566.830 32.370  -0.3802490E-01 53.91170 
1 1 1 -5  1   20 o 732.130 53.995  682.244   94.767  0.0000    0.0000  682.244   94.767  ?       ?       732.130 53.995  0.000000       53.99505 
1 1 1 -5  1   21 o 171.010 15.349  35.746    6.2698  34.202    10.705  36.553    7.7356  164.905 27.881  172.401 18.895  -7.496246      33.67990 
1 1 1 -5  1   22 o 159.039 15.301  30.980    5.8027  32.635    9.9984  30.140    7.1255  161.049 26.646  156.170 19.310  4.879242       32.90737 
1 1 1 -5  1   23 o 741.660 37.501  693.506   66.929  702.088   99.109  686.311   90.747  726.527 56.959  723.497 52.307  3.029846       77.33271 
1 1 1 -5  1   24 f 351.943 26.590  154.243   22.425  154.428   29.155  153.975   35.092  348.245 35.159  343.263 43.307  4.981323       55.78223 
1 1 1 -5  1   25 o 453.508 22.547  254.625   24.609  241.385   32.669  271.994   37.418  436.589 31.200  461.716 33.802  -25.12769      46.00039 
1 1 1 -5  1   26 o 208.885 16.513  53.808    8.2600  0.0000    0.0000  53.808    8.2600  ?       ?       208.885 16.513  0.000000       16.51341 
1 1 1 -5  1   27 o 269.427 15.905  89.424    10.299  85.369    19.905  90.907    12.036  254.966 33.118  270.696 18.529  -15.72978      37.94885 
1 1 1 -5  1   28 o 155.158 15.790  29.933    5.8326  39.349    10.715  25.968    6.9529  174.113 26.311  142.869 20.765  31.24361       33.51861 
1 1 1 -5  1   29 o 85.373  26.687  9.4562    6.1054  9.4562    6.1054  0.0000    0.0000  85.373  26.687  ?       ?       0.000000       26.68689 
1 1 1 -5  1   30 o 103.550 26.715  14.526    6.7229  0.0000    0.0000  14.526    6.7229  ?       ?       103.550 26.715  0.000000       26.71542 
1 1 1 -5  1   31 o 148.081 20.006  28.288    6.9695  23.675    10.683  31.707    9.1964  128.177 33.977  153.947 25.646  -25.77036      42.56880 
1 1 1 -5  1   32 o 72.789  23.880  6.8476    4.8452  0.0000    0.0000  6.8476    4.8452  ?       ?       72.789  23.880  0.000000       23.88001 
1 1 1 -5  2   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  2   2  f 87.005  6.7585  9.1981    1.4085  8.8612    1.9962  9.5321    1.9877  85.053  9.9068  88.307  9.4710  -3.254692      13.70562 
1 1 1 -5  2   3  o 586.372 27.951  420.220   39.455  420.220   39.455  0.0000    0.0000  586.372 27.951  ?       ?       0.000000       27.95122 
1 1 1 -5  2   4  o 210.090 8.0055  53.404    4.0531  66.073    5.8396  41.630    5.6299  233.553 10.383  185.069 12.677  48.48338       16.38613 
1 1 1 -5  2   5  o 557.805 18.681  377.954   25.122  379.082   35.552  376.828   35.505  556.880 26.520  555.206 26.565  1.673828       37.53679 
1 1 1 -5  2   6  o 366.741 21.151  164.077   18.648  0.0000    0.0000  164.077   18.648  ?       ?       366.741 21.151  0.000000       21.15143 
1 1 1 -5  2   7  o 615.750 20.640  461.816   30.639  443.913   43.347  479.693   43.314  600.696 29.985  624.944 28.786  -24.24847      41.56546 
1 1 1 -5  2   8  o 562.451 24.740  387.666   33.512  388.611   42.883  386.183   53.710  560.414 31.826  554.558 40.394  5.855896       51.42503 
1 1 1 -5  2   9  o 281.327 14.001  96.231    9.4798  94.079    11.995  99.811    15.472  277.502 18.001  284.891 22.683  -7.389465      28.95757 
1 1 1 -5  2   10 o 801.390 43.569  814.522   83.979  814.522   83.979  0.0000    0.0000  801.390 43.569  ?       ?       0.000000       43.56947 
1 1 1 -5  2   11 o 362.625 16.427  160.051   14.344  164.932   18.395  152.479   22.912  367.213 20.835  351.391 27.220  15.82187       34.27844 
1 1 1 -5  2   12 o 853.810 37.054  904.906   76.197  906.379   98.033  902.658   121.107 846.543 48.166  833.917 60.567  12.62634       77.38415 
1 1 1 -5  2   13 o 336.380 19.069  137.770   15.423  0.0000    0.0000  137.770   15.423  ?       ?       336.380 19.069  0.000000       19.06942 
1 1 1 -5  2   14 o 806.549 46.225  808.125   89.632  815.519   110.424 793.843   153.461 804.242 57.246  775.521 83.267  28.72076       101.0466 
1 1 1 -5  2   15 o 176.299 9.4426  37.663    4.0044  42.550    6.0576  33.869    5.3367  187.079 13.503  166.813 13.363  20.26579       18.99745 
1 1 1 -5  2   16 f 577.481 42.937  412.841   59.433  412.841   59.433  0.0000    0.0000  577.481 42.937  ?       ?       0.000000       42.93681 
1 1 1 -5  2   17 o 719.030 26.929  630.574   46.663  590.585   72.148  659.332   61.184  690.104 43.526  732.808 34.682  -42.70361      55.65327 
1 1 1 -5  2   18 o 489.227 24.001  291.977   28.262  278.565   36.767  311.346   44.184  475.830 32.195  501.781 36.728  -25.95129      48.84077 
1 1 1 -5  2   19 o 330.931 19.910  133.506   15.833  0.0000    0.0000  133.506   15.833  ?       ?       330.931 19.910  0.000000       19.90963 
1 1 1 -5  2   20 o 356.847 20.819  155.437   17.858  150.472   27.030  159.283   23.789  348.310 32.520  359.762 27.600  -11.45154      42.65321 
1 1 1 -5  2   21 o 419.217 21.288  214.730   21.475  218.340   28.945  210.310   32.030  420.694 28.670  411.592 32.497  9.101685       43.33636 
1 1 1 -5  2   22 o 370.906 16.777  167.639   14.985  177.897   29.718  164.142   17.352  377.180 32.966  366.359 19.691  10.82034       38.39904 
1 1 1 -5  2   23 o 835.645 66.653  971.234   133.355 971.234   133.355 0.0000    0.0000  835.645 66.653  ?       ?       0.000000       66.65289 
1 1 1 -5  2   24 o 476.722 24.748  281.892   28.386  282.018   39.119  281.753   41.254  470.850 34.656  469.180 36.713  1.669617       50.48589 
1 1 1 -5  2   25 f 174.603 15.679  37.549    6.5388  43.298    12.422  35.345    7.6905  183.556 28.992  168.501 19.250  15.05533       34.80085 
1 1 1 -5  2   26 o 165.099 13.693  33.507    5.4088  -13.3301  39.128  34.419    5.4612  122.010 56.422  167.359 13.634  -45.34875      58.04623 
1 1 1 -5  2   27 o 107.143 14.007  14.284    3.5365  12.085    5.3778  15.959    4.6942  96.299  23.371  112.379 17.902  -16.07955      29.43951 
1 1 1 -5  2   28 f 147.017 12.842  26.661    4.5122  31.897    6.6448  22.180    6.1468  159.532 17.542  131.954 19.914  27.57744       26.53859 
1 1 1 -5  2   29 o 131.418 16.777  21.782    5.2017  22.722    8.8767  21.290    6.4193  129.308 29.135  128.212 21.499  1.095535       36.20888 
1 1 1 -5  2   30 o 212.068 21.019  57.691    10.620  56.282    14.070  59.557    16.191  203.942 29.426  206.661 33.604  -2.719604      44.66671 
1 1 1 -5  2   31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  3   1  o 517.026 19.233  324.646   23.965  294.133   31.454  366.874   37.002  490.704 26.650  547.852 28.070  -57.14771      38.70591 
1 1 1 -5  3   2  o 350.002 20.644  149.212   17.366  149.212   17.366  0.0000    0.0000  350.002 20.644  ?       ?       0.000000       20.64401 
1 1 1 -5  3   3  o 371.926 19.937  168.371   17.836  258.154   29.255  115.250   22.503  459.486 26.484  305.478 30.938  154.0086       40.72578 
1 1 1 -5  3   4  o 210.033 8.1495  53.382    4.1245  55.142    5.8729  51.670    5.7938  213.219 11.451  206.357 11.677  6.862610       16.35489 
1 1 1 -5  3   5  f 285.238 17.614  99.072    12.070  0.0000    0.0000  99.072    12.070  ?       ?       285.238 17.614  0.000000       17.61361 
1 1 1 -5  3   6  o 340.310 21.182  141.463   17.317  146.966   30.145  138.752   21.156  342.869 37.002  335.952 26.293  6.917114       45.39272 
1 1 1 -5  3   7  o 251.138 9.3140  76.375    5.6374  73.445    7.9860  79.285    7.9589  245.831 13.508  255.514 12.944  -9.683044      18.70865 
1 1 1 -5  3   8  f 221.473 13.841  59.711    7.3639  59.257    10.499  60.150    10.331  219.624 20.021  221.378 19.530  -1.753708      27.96913 
1 1 1 -5  3   9  o 486.234 23.559  290.070   27.574  290.070   27.574  0.0000    0.0000  486.234 23.559  ?       ?       0.000000       23.55934 
1 1 1 -5  3   10 o 415.681 21.587  211.444   21.589  218.677   30.669  204.339   30.397  419.975 30.455  405.609 31.283  14.36673       43.65904 
1 1 1 -5  3   11 o 408.061 21.181  203.368   20.795  215.582   29.567  191.414   29.253  417.930 29.493  393.209 31.067  24.72086       42.83748 
1 1 1 -5  3   12 o 397.325 29.832  194.341   28.407  0.0000    0.0000  194.341   28.407  ?       ?       397.325 29.832  0.000000       29.83224 
1 1 1 -5  3   13 o 80.378  13.328  8.0240    2.4958  5.9691    3.5762  9.9750    3.4847  69.455  20.152  89.302  16.779  -19.84660      26.22243 
1 1 1 -5  3   14 o 203.602 9.9994  50.215    4.9001  50.776    7.1321  49.714    6.7438  204.342 14.552  202.250 13.896  2.092361       20.12115 
1 1 1 -5  3   15 o 610.735 36.332  458.100   53.328  436.770   65.906  498.548   90.754  593.094 46.397  627.953 60.616  -34.85828      76.33460 
1 1 1 -5  3   16 o 503.645 28.999  310.202   35.111  310.202   35.111  0.0000    0.0000  503.645 28.999  ?       ?       0.000000       28.99870 
1 1 1 -5  3   17 o 631.223 26.920  486.510   40.930  507.603   52.902  455.054   64.603  642.555 34.225  604.445 44.584  38.10950       56.20639 
1 1 1 -5  3   18 f 164.678 11.557  32.962    4.5654  28.081    7.0780  36.440    5.9743  150.786 19.931  172.875 14.447  -22.08882      24.61592 
1 1 1 -5  3   19 o 345.864 20.618  145.945   17.138  0.0000    0.0000  145.945   17.138  ?       ?       345.864 20.618  0.000000       20.61792 
1 1 1 -5  3   20 o 115.732 15.168  16.515    4.1360  15.284    6.9188  17.199    5.1593  109.615 26.450  117.522 18.819  -7.907318      32.46195 
1 1 1 -5  3   21 o 249.400 13.687  75.643    8.2097  71.106    15.243  77.496    9.7437  239.234 26.854  252.095 16.094  -12.86031      31.30751 
1 1 1 -5  3   22 o 345.299 31.678  149.389   26.114  149.389   26.114  0.0000    0.0000  345.299 31.678  ?       ?       0.000000       31.67805 
1 1 1 -5  3   23 f 519.517 23.010  332.795   28.788  370.910   49.439  313.241   35.411  538.772 38.258  500.661 29.426  38.11060       48.26566 
1 1 1 -5  3   24 o 388.943 19.702  186.294   18.440  194.398   32.375  182.402   22.434  389.383 34.806  382.840 24.400  6.542267       42.50613 
1 1 1 -5  3   25 o 294.463 19.026  107.236   13.453  0.0000    0.0000  107.236   13.453  ?       ?       294.463 19.026  0.000000       19.02571 
1 1 1 -5  3   26 o 136.435 12.538  22.892    4.0836  22.843    8.6019  22.906    4.6398  131.940 27.879  136.095 14.336  -4.154816      31.34922 
1 1 1 -5  3   27 o 157.012 12.121  30.282    4.5591  27.118    10.477  31.021    5.0637  141.971 31.400  158.641 13.345  -16.66919      34.11811 
1 1 1 -5  3   28 o 124.960 31.273  21.359    9.4112  21.359    9.4112  0.0000    0.0000  124.960 31.273  ?       ?       0.000000       31.27331 
1 1 1 -5  3   29 o 233.697 17.963  68.721    10.057  59.109    16.509  74.393    12.682  206.029 34.402  240.776 22.062  -34.74680      40.86826 
1 1 1 -5  3   30 o 123.459 19.091  19.652    5.5069  0.0000    0.0000  19.652    5.5069  ?       ?       123.459 19.091  0.000000       19.09130 
1 1 1 -5  3   31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  4   1  o 146.547 12.337  26.160    4.3242  26.160    4.3242  0.0000    0.0000  146.547 12.337  ?       ?       0.000000       12.33652 
1 1 1 -5  4   2  o 273.036 13.704  90.452    9.0044  124.837   15.100  71.479    11.217  320.128 19.633  241.942 19.365  78.18523       27.57602 
1 1 1 -5  4   3  o 467.848 17.305  265.751   19.513  274.336   30.134  259.553   25.606  473.546 26.464  461.316 23.064  12.23007       35.10397 
1 1 1 -5  4   4  o 452.036 22.279  249.227   24.239  212.170   50.161  260.516   27.685  407.508 52.181  461.591 24.936  -54.08344      57.83345 
1 1 1 -5  4   5  o 327.271 19.909  130.684   15.656  0.0000    0.0000  130.684   15.656  ?       ?       327.271 19.909  0.000000       19.90922 
1 1 1 -5  4   6  o 240.892 9.1122  70.267    5.2899  70.965    7.5111  69.581    7.4513  241.708 12.918  239.330 12.944  2.377457       18.28760 
1 1 1 -5  4   7  o 223.824 14.092  60.995    7.5762  63.969    10.796  58.108    10.635  228.316 19.780  217.389 20.506  10.92688       28.49136 
1 1 1 -5  4   8  o 211.328 19.854  54.905    10.011  54.905    10.011  0.0000    0.0000  211.328 19.854  ?       ?       0.000000       19.85360 
1 1 1 -5  4   9  o 264.062 10.840  84.549    6.8958  90.151    9.0905  76.957    10.583  272.306 13.873  250.964 17.578  21.34196       22.39319 
1 1 1 -5  4   10 o 193.867 9.0009  45.543    4.2013  45.156    6.6650  45.798    5.4118  192.456 14.450  194.166 11.598  -1.709808      18.52867 
1 1 1 -5  4   11 o 417.168 31.267  214.682   31.261  0.0000    0.0000  214.682   31.261  ?       ?       417.168 31.267  0.000000       31.26692 
1 1 1 -5  4   12 o 713.712 31.740  624.408   54.553  605.397   69.994  653.830   87.073  698.901 41.672  722.216 50.252  -23.31537      65.28243 
1 1 1 -5  4   13 o 1023.05 44.415  1293.78   109.439 1296.28   140.720 1289.97   174.093 1015.98 57.607  1002.36 72.430  13.62018       92.54529 
1 1 1 -5  4   14 o 1213.80 47.460  1822.97   138.807 1816.97   169.248 1835.29   242.601 1204.29 58.386  1186.31 85.275  17.97913       103.3474 
1 1 1 -5  4   15 o 768.856 36.736  725.885   67.992  725.885   67.992  0.0000    0.0000  768.856 36.736  ?       ?       0.000000       36.73574 
1 1 1 -5  4   16 o 452.480 21.325  249.112   23.230  236.314   29.877  268.677   36.941  439.340 28.319  467.458 32.944  -28.11826      43.44252 
1 1 1 -5  4   17 o 237.041 13.342  68.214    7.6046  68.231    9.9445  68.190    11.802  236.583 17.535  236.022 20.928  0.5606995      27.30329 
1 1 1 -5  4   18 o 573.784 40.928  410.022   56.323  0.0000    0.0000  410.022   56.323  ?       ?       573.784 40.928  0.000000       40.92788 
1 1 1 -5  4   19 o 331.730 13.235  133.476   10.578  131.466   17.000  134.746   13.513  327.917 21.594  332.812 16.873  -4.896027      27.40477 
1 1 1 -5  4   20 o 574.599 26.187  405.309   36.231  412.464   46.986  394.816   56.903  576.433 33.913  559.595 42.436  16.83820       54.32217 
1 1 1 -5  4   21 o 222.551 25.079  61.537    13.240  61.537    13.240  0.0000    0.0000  222.551 25.079  ?       ?       0.000000       25.07914 
1 1 1 -5  4   22 o 48.999  18.271  2.2325    2.8971  10.746    5.8187  -0.5737   3.3405  91.929  25.383  41.239  17.946  50.68919       31.08652 
1 1 1 -5  4   23 o 434.477 18.617  231.556   19.483  218.846   28.340  242.945   26.828  418.054 28.245  442.141 25.238  -24.08740      37.87800 
1 1 1 -5  4   24 f 181.590 17.938  40.839    7.7615  0.0000    0.0000  40.839    7.7615  ?       ?       181.590 17.938  0.000000       17.93815 
1 1 1 -5  4   25 o 483.071 22.984  291.548   26.728  300.386   35.110  279.367   41.217  484.515 30.165  460.292 37.413  24.22354       48.05907 
1 1 1 -5  4   26 o 151.145 13.187  28.132    4.7639  28.707    7.2315  27.692    6.3320  150.682 20.402  148.694 18.005  1.988083       27.21088 
1 1 1 -5  4   27 o 257.077 21.097  83.383    12.979  83.383    12.979  0.0000    0.0000  257.077 21.097  ?       ?       0.000000       21.09732 
1 1 1 -5  4   28 f 133.840 11.669  22.093    3.7329  31.123    7.0200  18.533    4.4076  156.615 18.951  121.509 15.368  35.10654       24.39939 
1 1 1 -5  4   29 o 118.647 14.274  17.643    4.0067  3.8825    9.3145  20.768    4.4383  75.610  31.287  128.771 14.530  -53.16093      34.49593 
1 1 1 -5  4   30 o 68.998  20.141  6.2188    3.5629  -24.1897  36.005  6.5195    3.5804  99.112  48.097  70.503  20.073  28.60896       52.11731 
1 1 1 -5  5   1  o 569.536 32.374  398.758   44.331  398.758   44.331  0.0000    0.0000  569.536 32.374  ?       ?       0.000000       32.37409 
1 1 1 -5  5   2  o 430.281 22.442  225.820   23.232  267.930   32.890  183.886   32.821  467.158 29.310  384.977 35.721  82.18069       46.20671 
1 1 1 -5  5   3  o 412.436 17.245  206.708   17.133  211.554   24.238  201.868   24.222  415.918 24.244  406.125 24.822  9.793610       34.69725 
1 1 1 -5  5   4  o 661.680 47.921  553.352   76.033  0.0000    0.0000  553.352   76.033  ?       ?       661.680 47.921  0.000000       47.92110 
1 1 1 -5  5   5  o 117.473 12.353  16.894    3.4510  14.302    4.8546  19.542    4.9066  106.787 19.550  125.814 16.555  -19.02710      25.61803 
1 1 1 -5  5   6  o 419.908 22.061  215.856   22.286  211.715   31.528  219.991   31.507  412.736 31.888  421.016 31.220  -8.280396      44.62602 
1 1 1 -5  5   7  o 431.983 32.481  232.346   33.626  232.346   33.626  0.0000    0.0000  431.983 32.481  ?       ?       0.000000       32.48059 
1 1 1 -5  5   8  o 279.442 12.154  94.770    8.1796  84.026    11.507  105.743   11.629  262.169 18.296  294.579 16.417  -32.41025      24.58127 
1 1 1 -5  5   9  f 231.296 9.8459  64.827    5.4854  69.569    7.1503  58.044    8.5515  239.359 12.416  218.065 16.363  21.29401       20.54010 
1 1 1 -5  5   10 o 697.940 39.141  605.321   65.688  0.0000    0.0000  605.321   65.688  ?       ?       697.940 39.141  0.000000       39.14120 
1 1 1 -5  5   11 o 622.034 30.949  474.362   46.331  476.559   65.634  472.181   65.411  618.568 44.243  615.681 44.302  2.886536       62.61079 
1 1 1 -5  5   12 o 379.065 15.558  174.223   14.208  172.970   20.161  175.459   20.025  376.823 22.261  379.582 21.945  -2.758423      31.25939 
1 1 1 -5  5   13 o 738.226 31.976  666.080   56.854  638.003   91.011  684.050   72.809  714.750 53.122  745.339 40.616  -30.58899      66.87028 
1 1 1 -5  5   14 f 57.207  20.096  3.4823    3.4379  3.4823    3.4379  0.0000    0.0000  57.207  20.096  ?       ?       0.000000       20.09639 
1 1 1 -5  5   15 o 576.507 33.365  407.933   46.240  402.707   56.884  418.114   79.390  570.192 41.609  574.315 58.054  -4.122620      71.42575 
1 1 1 -5  5   16 o 448.017 22.685  244.634   24.457  239.901   28.011  259.818   50.168  442.917 26.314  455.078 46.306  -12.16049      53.26072 
1 1 1 -5  5   17 o 452.079 25.644  249.982   27.874  0.0000    0.0000  249.982   27.874  ?       ?       452.079 25.644  0.000000       25.64396 
1 1 1 -5  5   18 o 417.473 22.293  212.793   22.387  210.788   32.298  214.647   31.058  412.831 32.672  417.090 31.066  -4.259460      45.08433 
1 1 1 -5  5   19 o 196.236 11.251  46.756    5.3081  61.614    10.822  42.049    6.0912  224.107 20.219  185.789 13.676  38.31711       24.40984 
1 1 1 -5  5   20 o 223.470 19.531  61.308    10.432  61.308    10.432  0.0000    0.0000  223.470 19.531  ?       ?       0.000000       19.53129 
1 1 1 -5  5   21 o 260.203 16.429  82.740    10.268  84.530    15.524  81.349    13.690  260.970 24.943  256.677 22.313  4.293091       33.46681 
1 1 1 -5  5   22 o 114.353 11.831  16.036    3.2191  17.358    7.3105  15.718    3.5854  116.130 26.642  112.947 13.410  3.182251       29.82656 
1 1 1 -5  5   23 o 425.766 33.048  231.284   33.705  0.0000    0.0000  231.284   33.705  ?       ?       425.766 33.048  0.000000       33.04837 
1 1 1 -5  5   24 f 251.153 14.899  77.385    8.9932  69.591    12.050  87.182    13.511  236.105 21.372  264.474 21.342  -28.36887      30.20317 
1 1 1 -5  5   25 o 178.989 15.346  39.566    6.5675  40.235    11.376  39.232    8.0434  176.251 27.642  177.138 19.110  -0.8867950     33.60507 
1 1 1 -5  5   26 o 83.210  31.188  7.3532    8.4640  7.3532    8.4640  0.0000    0.0000  83.210  31.188  ?       ?       0.000000       31.18833 
1 1 1 -5  5   27 o 124.496 16.081  19.472    4.7206  11.823    9.8926  21.728    5.3717  96.767  34.082  131.204 17.386  -34.43639      38.26043 
1 1 1 -5  5   28 o 205.721 16.271  52.932    8.0156  44.936    14.648  56.350    9.5767  178.562 35.231  210.987 19.004  -32.42569      40.02948 
1 1 1 -5  5   29 o 38.199  16.809  -0.6364   3.0032  0.0000    0.0000  -0.6364   3.0032  ?       ?       38.199  16.809  0.000000       16.80898 
1 1 1 -5  5   30 o 216.572 16.655  59.200    8.6414  60.379    15.948  58.710    10.282  206.408 33.123  213.526 20.185  -7.117676      38.78838 
1 1 1 -5  6   1  o 345.921 19.569  145.808   16.276  213.554   26.937  106.852   20.426  417.310 26.880  294.098 29.152  123.2120       39.65285 
1 1 1 -5  6   2  o 183.756 8.6549  40.904    3.8288  41.254    6.0977  40.676    4.9195  184.044 13.824  183.025 11.187  1.018600       17.78377 
1 1 1 -5  6   3  o 213.163 14.978  55.355    7.6590  0.0000    0.0000  55.355    7.6590  ?       ?       213.163 14.978  0.000000       14.97794 
1 1 1 -5  6   4  o 318.565 11.484  123.013   8.8180  120.278   12.448  125.767   12.493  314.310 16.462  321.473 16.149  -7.162537      23.06016 
1 1 1 -5  6   5  o 160.034 7.6397  31.028    2.9432  28.488    4.1215  33.671    4.2042  152.986 11.237  166.468 10.515  -13.48196      15.38958 
1 1 1 -5  6   6  o 330.294 16.629  132.922   13.218  132.922   13.218  0.0000    0.0000  330.294 16.629  ?       ?       0.000000       16.62940 
1 1 1 -5  6   7  o 464.550 18.485  262.996   20.690  278.336   29.279  247.697   29.240  475.894 25.578  448.352 27.140  27.54129       37.29399 
1 1 1 -5  6   8  o 275.340 19.054  92.634    12.587  98.493    21.999  89.782    15.348  280.666 33.102  270.134 23.777  10.53214       40.75630 
1 1 1 -5  6   9  o 612.682 26.572  459.449   39.210  458.355   61.649  460.193   50.813  605.566 42.437  610.266 34.631  -4.700012      54.77356 
1 1 1 -5  6   10 o 235.101 21.265  67.674    11.939  0.0000    0.0000  67.674    11.939  ?       ?       235.101 21.265  0.000000       21.26475 
1 1 1 -5  6   11 o 841.558 32.591  866.595   66.091  848.094   80.989  903.474   114.348 829.449 40.567  848.230 56.155  -18.78149      69.27522 
1 1 1 -5  6   12 o 864.708 37.885  917.695   78.898  911.529   101.323 927.190   125.749 856.992 49.179  858.034 61.104  -1.041260      78.43636 
1 1 1 -5  6   13 o 433.247 25.168  228.844   26.212  228.844   26.212  0.0000    0.0000  433.247 25.168  ?       ?       0.000000       25.16835 
1 1 1 -5  6   14 o 462.428 20.520  259.911   22.852  247.673   37.049  267.424   29.031  448.574 34.475  468.160 25.785  -19.58594      43.05159 
1 1 1 -5  6   15 o 380.143 17.443  175.516   15.966  181.399   20.357  166.115   25.734  385.794 21.947  367.739 29.227  18.05490       36.54981 
1 1 1 -5  6   16 o 658.213 37.502  535.573   59.347  0.0000    0.0000  535.573   59.347  ?       ?       658.213 37.502  0.000000       37.50161 
1 1 1 -5  6   17 o 420.428 22.131  215.699   22.384  203.924   31.881  227.147   31.435  406.127 32.794  429.422 30.520  -23.29474      44.79921 
1 1 1 -5  6   18 o 437.921 23.545  234.626   24.801  226.624   35.546  242.217   34.621  427.013 34.781  442.286 32.653  -15.27277      47.70663 
1 1 1 -5  6   19 o 223.428 22.137  61.524    11.784  61.524    11.784  0.0000    0.0000  223.428 22.137  ?       ?       0.000000       22.13671 
1 1 1 -5  6   20 o 267.998 13.930  87.423    8.9819  73.094    15.551  94.596    11.003  242.083 27.070  278.363 16.446  -36.28053      31.67443 
1 1 1 -5  6   21 o 427.762 20.215  224.583   20.817  220.747   27.080  230.125   32.546  421.490 26.751  427.937 31.728  -6.447723      41.50025 
1 1 1 -5  6   22 o 367.870 23.491  167.936   20.754  0.0000    0.0000  167.936   20.754  ?       ?       367.870 23.491  0.000000       23.49129 
1 1 1 -5  6   23 o 393.531 21.637  192.222   20.478  191.267   30.156  193.039   27.897  385.893 32.676  389.585 29.888  -3.692413      44.28303 
1 1 1 -5  6   24 o 107.443 15.500  14.425    3.9046  19.924    7.0112  11.952    4.7010  124.224 24.249  96.428  20.805  27.79533       31.95066 
1 1 1 -5  6   25 o 175.300 25.411  39.582    10.441  39.582    10.441  0.0000    0.0000  175.300 25.411  ?       ?       0.000000       25.41063 
1 1 1 -5  6   26 o 100.460 12.547  12.539    2.9769  12.596    7.1969  12.527    3.2697  97.402  28.679  100.094 13.906  -2.691902      31.87244 
1 1 1 -5  6   27 o 238.799 13.969  70.513    8.0180  65.620    14.317  72.748    9.6780  223.202 27.125  241.345 16.713  -18.14256      31.86097 
1 1 1 -5  6   28 o 70.102  20.526  6.3770    3.6952  0.0000    0.0000  6.3770    3.6952  ?       ?       70.102  20.526  0.000000       20.52556 
1 1 1 -5  6   29 o 65.554  19.531  5.5634    3.3218  4.6979    6.6301  5.8535    3.8384  69.612  27.217  67.484  21.170  2.128731       34.48066 
1 1 1 -5  7   1  o 477.764 19.483  277.991   22.426  277.398   31.681  278.585   31.749  475.112 27.741  476.131 27.740  -1.018951      39.23043 
1 1 1 -5  7   2  o 315.199 16.281  120.908   12.347  0.0000    0.0000  120.908   12.347  ?       ?       315.199 16.281  0.000000       16.28109 
1 1 1 -5  7   3  o 115.949 11.039  16.420    3.0529  20.153    5.3772  14.645    3.7087  127.513 17.964  108.946 14.457  18.56647       23.05884 
1 1 1 -5  7   4  o 456.098 23.909  255.215   26.235  246.062   29.951  285.394   54.386  446.517 27.923  471.085 48.513  -24.56735      55.97524 
1 1 1 -5  7   5  o 142.487 13.435  24.830    4.5670  21.956    5.1692  35.052    9.7491  133.453 16.388  167.421 24.875  -33.96854      29.78778 
1 1 1 -5  7   6  o 277.005 17.655  93.655    11.745  93.655    11.745  0.0000    0.0000  277.005 17.655  ?       ?       0.000000       17.65504 
1 1 1 -5  7   7  o 800.200 46.447  808.643   89.345  856.170   154.976 784.982   109.345 787.354 82.765  778.326 58.622  9.027649       101.4232 
1 1 1 -5  7   8  f 295.527 13.255  105.943   9.4327  106.195   13.454  105.698   13.229  295.126 18.983  294.474 18.704  0.6515808      26.64988 
1 1 1 -5  7   9  o 485.057 27.530  287.811   32.106  0.0000    0.0000  287.811   32.106  ?       ?       485.057 27.530  0.000000       27.52984 
1 1 1 -5  7   10 o 245.196 17.679  73.205    10.395  76.223    12.927  67.681    17.487  249.700 21.658  233.369 31.869  16.33116       38.53204 
1 1 1 -5  7   11 o 392.392 16.317  186.690   15.424  189.886   21.854  183.518   21.771  394.884 23.023  388.135 23.342  6.748749       32.78570 
1 1 1 -5  7   12 o 221.911 15.471  59.879    8.2364  59.879    8.2364  0.0000    0.0000  221.911 15.471  ?       ?       0.000000       15.47058 
1 1 1 -5  7   13 o 178.974 10.851  38.860    4.6667  36.671    6.3610  41.412    6.8675  173.387 15.355  184.310 15.579  -10.92297      21.87422 
1 1 1 -5  7   14 o 334.156 12.148  135.225   9.7836  129.849   13.759  140.722   13.914  326.861 17.500  340.372 16.987  -13.51144      24.38833 
1 1 1 -5  7   15 o 562.231 32.149  388.524   43.456  0.0000    0.0000  388.524   43.456  ?       ?       562.231 32.149  0.000000       32.14925 
1 1 1 -5  7   16 o 358.517 17.406  156.280   15.021  154.279   24.579  157.473   18.977  353.957 29.017  359.121 21.994  -5.164215      36.41021 
1 1 1 -5  7   17 o 283.174 16.966  97.656    11.546  92.295    16.466  102.841   16.194  273.789 25.194  289.507 23.368  -15.71753      34.36253 
1 1 1 -5  7   18 o 192.703 16.592  45.426    7.6441  45.426    7.6441  0.0000    0.0000  192.703 16.592  ?       ?       0.000000       16.59211 
1 1 1 -5  7   19 o 179.285 14.380  39.268    6.1719  46.859    9.2454  33.166    8.2894  194.980 19.920  163.361 21.543  31.61981       29.34117 
1 1 1 -5  7   20 o 482.354 25.995  288.052   30.159  262.674   43.199  312.183   42.124  452.951 39.912  497.048 35.334  -44.09698      53.30574 
1 1 1 -5  7   21 o 266.403 17.643  87.132    11.283  0.0000    0.0000  87.132    11.283  ?       ?       266.403 17.643  0.000000       17.64265 
1 1 1 -5  7   22 o 167.449 10.967  34.197    4.4092  30.824    6.5260  37.029    5.9807  157.669 17.435  173.655 14.395  -15.98633      22.60958 
1 1 1 -5  7   23 o 312.552 18.405  120.729   13.827  134.063   20.869  110.296   18.460  325.295 26.812  295.206 26.172  30.08929       37.46786 
1 1 1 -5  7   24 o 270.729 20.570  91.620    13.344  91.620    13.344  0.0000    0.0000  270.729 20.570  ?       ?       0.000000       20.56961 
1 1 1 -5  7   25 o 239.050 12.448  70.068    7.1593  85.391    11.493  60.351    9.1520  261.691 18.306  220.172 17.358  41.51884       25.22725 
1 1 1 -5  7   26 o 302.997 16.629  114.248   12.117  111.651   16.296  117.461   18.122  295.517 23.023  301.573 25.119  -6.055573      34.07335 
1 1 1 -5  7   27 o 210.391 22.823  57.195    11.407  0.0000    0.0000  57.195    11.407  ?       ?       210.391 22.823  0.000000       22.82279 
1 1 1 -5  7   28 o 53.556  19.089  3.2143    3.1112  -25.7160  20.665  3.8852    3.1471  73.899  35.992  56.879  19.260  17.02075       40.82156 
1 1 1 -5  8   1  o 126.443 21.448  20.026    6.3135  0.0000    0.0000  20.026    6.3135  ?       ?       126.443 21.448  0.000000       21.44792 
1 1 1 -5  8   2  o 523.012 21.341  334.282   26.890  327.082   32.372  350.308   48.298  515.788 26.081  528.491 38.110  -12.70325      46.18013 
1 1 1 -5  8   3  o 473.351 16.274  272.535   18.570  246.118   26.204  299.188   26.320  447.678 24.336  494.427 22.106  -46.74905      32.87740 
1 1 1 -5  8   4  o 504.588 17.293  309.843   21.035  301.217   29.729  318.489   29.766  495.352 24.940  509.614 24.264  -14.26212      34.79512 
1 1 1 -5  8   5  o 580.305 33.706  417.781   47.018  417.781   47.018  0.0000    0.0000  580.305 33.706  ?       ?       0.000000       33.70557 
1 1 1 -5  8   6  o 212.669 11.360  54.884    5.8117  57.703    8.2022  52.041    8.2357  217.572 15.721  206.433 16.667  11.13890       22.91150 
1 1 1 -5  8   7  o 111.797 15.711  15.439    4.1237  17.317    6.1907  13.940    5.5288  117.357 22.671  105.079 22.474  12.27845       31.92247 
1 1 1 -5  8   8  o 307.730 19.051  115.279   14.084  0.0000    0.0000  115.279   14.084  ?       ?       307.730 19.051  0.000000       19.05131 
1 1 1 -5  8   9  o 839.468 40.196  867.696   81.228  889.207   93.489  801.443   164.074 847.338 45.872  777.847 88.969  69.49158       100.0987 
1 1 1 -5  8   10 o 326.697 18.335  129.678   14.403  133.310   20.414  126.078   20.323  330.221 25.812  320.979 26.461  9.242096       36.96537 
1 1 1 -5  8   11 o 487.958 28.362  290.750   33.268  290.750   33.268  0.0000    0.0000  487.958 28.362  ?       ?       0.000000       28.36234 
1 1 1 -5  8   12 o 160.075 12.041  31.157    4.6194  29.240    6.4613  33.161    6.6069  154.369 17.654  164.624 16.861  -10.25569      24.41278 
1 1 1 -5  8   13 o 539.646 19.667  353.747   25.580  374.186   33.663  325.821   39.348  553.932 25.239  515.250 31.787  38.68170       40.58807 
1 1 1 -5  8   14 o 543.481 26.464  360.945   34.618  0.0000    0.0000  360.945   34.618  ?       ?       543.481 26.464  0.000000       26.46366 
1 1 1 -5  8   15 o 59.497  18.013  4.3185    2.8090  4.7262    3.5109  3.5932    4.6822  63.195  20.297  62.324  23.230  0.8714066      30.84818 
1 1 1 -5  8   16 o 349.155 16.730  148.236   14.061  150.912   22.778  146.589   17.874  350.249 27.150  346.390 21.479  3.858612       34.61868 
1 1 1 -5  8   17 o 975.426 42.185  1194.08   99.107  1219.58   127.396 1154.99   157.729 973.621 54.415  927.734 70.960  45.88708       89.42235 
1 1 1 -5  8   18 o 540.428 30.730  362.402   39.929  362.402   39.929  0.0000    0.0000  540.428 30.730  ?       ?       0.000000       30.73042 
1 1 1 -5  8   19 o 225.441 11.183  61.748    6.0674  55.833    7.8163  70.716    9.6243  213.731 15.248  240.393 16.687  -26.66231      22.60413 
1 1 1 -5  8   20 o 134.259 21.230  22.652    6.6528  0.0000    0.0000  22.652    6.6528  ?       ?       134.259 21.230  0.000000       21.22987 
1 1 1 -5  8   21 o 231.219 11.595  65.114    6.4521  58.700    8.4408  74.129    10.007  218.584 16.108  245.545 16.986  -26.96115      23.40916 
1 1 1 -5  8   22 o 56.106  18.988  3.6262    3.0588  7.8435    5.4847  1.7224    3.6851  79.615  25.348  50.633  20.137  28.98229       32.37312 
1 1 1 -5  8   23 o 252.087 13.368  77.847    8.1068  75.269    12.141  79.921    10.890  245.385 20.686  253.990 17.874  -8.605591      27.33874 
1 1 1 -5  8   24 o 66.784  22.464  5.3197    4.2812  2.2799    5.9669  8.5446    6.1460  62.108  25.296  82.575  26.883  -20.46724      36.91364 
1 1 1 -5  8   25 f 97.895  16.905  12.195    3.8511  0.9430    7.7647  15.866    4.4350  65.407  27.897  111.966 16.935  -46.55903      32.63522 
1 1 1 -5  8   26 o 209.395 21.746  56.195    10.833  0.0000    0.0000  56.195    10.833  ?       ?       209.395 21.746  0.000000       21.74597 
1 1 1 -5  8   27 o 28.116  13.955  -8.4845   3.6224  8.0405    11.811  -10.2004  3.8058  89.338  35.875  27.476  13.741  61.86253       38.41658 
1 1 1 -5  8   28 o 148.762 14.358  27.708    5.0926  38.805    10.942  24.640    5.7537  168.946 27.792  138.983 17.537  29.96269       32.86278 
1 1 1 -5  9   1  o 679.885 34.359  575.219   56.214  554.833   79.469  595.636   79.528  656.433 50.533  681.803 48.635  -25.37006      70.13517 
1 1 1 -5  9   2  o 379.010 14.873  174.557   13.583  166.732   17.745  185.628   21.107  369.415 19.971  389.218 22.559  -19.80258      30.12914 
1 1 1 -5  9   3  o 48.142  17.298  2.3671    2.5603  3.2202    3.6893  1.5747    3.5559  56.903  20.721  49.780  19.786  7.122192       28.65080 
1 1 1 -5  9   4  o 516.729 30.119  329.142   37.411  329.142   37.411  0.0000    0.0000  516.729 30.119  ?       ?       0.000000       30.11920 
1 1 1 -5  9   5  o 692.827 34.669  592.702   57.804  639.756   81.742  545.634   81.753  712.823 47.774  655.521 52.086  57.30200       70.67767 
1 1 1 -5  9   6  o 544.619 21.619  360.999   28.370  354.564   40.100  367.447   40.142  537.406 31.039  547.268 30.503  -9.861816      43.51834 
1 1 1 -5  9   7  o 430.333 47.039  231.993   48.075  0.0000    0.0000  231.993   48.075  ?       ?       430.333 47.039  0.000000       47.03854 
1 1 1 -5  9   8  o 732.624 36.064  658.342   63.591  645.056   89.908  671.642   89.953  719.009 52.149  734.231 51.064  -15.22229      72.98691 
1 1 1 -5  9   9  o 314.226 13.802  119.643   10.445  132.426   15.007  107.634   14.546  330.093 18.910  297.302 20.389  32.79111       27.80836 
1 1 1 -5  9   10 o 837.052 59.047  879.905   118.560 879.905   118.560 0.0000    0.0000  837.052 59.047  ?       ?       0.000000       59.04725 
1 1 1 -5  9   11 o 69.284  16.838  6.0458    2.7885  8.3382    3.6629  2.8857    4.3005  81.326  19.000  58.277  22.145  23.04913       29.17893 
1 1 1 -5  9   12 o 554.416 24.874  374.719   33.209  367.458   42.429  386.202   53.359  547.180 32.261  558.644 39.824  -11.46436      51.25191 
1 1 1 -5  9   13 o 747.594 42.390  693.864   76.196  0.0000    0.0000  693.864   76.196  ?       ?       747.594 42.390  0.000000       42.39043 
1 1 1 -5  9   14 o 238.228 18.371  69.270    10.484  63.356    17.487  72.589    13.099  224.883 33.208  243.238 22.564  -18.35413      40.14833 
1 1 1 -5  9   15 f 716.008 27.964  628.339   48.246  642.278   58.564  598.899   85.114  721.463 33.716  686.611 51.727  34.85211       61.74480 
1 1 1 -5  9   16 o 621.682 20.988  471.331   31.456  457.321   44.455  485.380   44.515  609.000 30.331  627.821 29.451  -18.82086      42.27719 
1 1 1 -5  9   17 o 592.291 43.835  446.287   62.237  446.287   62.237  0.0000    0.0000  592.291 43.835  ?       ?       0.000000       43.83518 
1 1 1 -5  9   18 o 266.422 16.673  86.758    10.671  90.726    15.193  82.895    14.990  270.861 23.465  258.594 24.295  12.26648       33.77642 
1 1 1 -5  9   19 o 247.435 14.121  74.696    8.4004  74.119    10.760  75.597    13.443  245.600 18.278  246.854 22.815  -1.254410      29.23352 
1 1 1 -5  9   20 o 442.734 27.147  245.483   28.877  0.0000    0.0000  245.483   28.877  ?       ?       442.734 27.147  0.000000       27.14693 
1 1 1 -5  9   21 o 229.145 15.881  64.567    8.7315  65.807    12.679  63.448    12.042  228.995 23.256  225.104 22.457  3.890671       32.32933 
1 1 1 -5  9   22 o 196.995 13.145  47.572    6.2160  45.345    10.664  48.717    7.6499  189.023 23.903  198.618 16.091  -9.594284      28.81438 
1 1 1 -5  9   23 o 204.743 19.433  52.487    9.4905  52.487    9.4905  0.0000    0.0000  204.743 19.433  ?       ?       0.000000       19.43265 
1 1 1 -5  9   24 o 89.441  20.233  10.387    4.2665  15.345    6.4488  6.5282    5.6898  107.665 25.250  74.291  25.871  33.37441       36.15030 
1 1 1 -5  9   25 o 57.710  21.342  3.4444    3.9379  0.0000    0.0000  3.4444    3.9379  ?       ?       57.710  21.342  0.000000       21.34228 
1 1 1 -5  9   26 o 274.010 19.078  95.009    12.542  80.427    18.336  107.829   17.192  242.122 32.163  287.353 25.032  -45.23064      40.75621 
1 1 1 -5  9   27 o 150.980 15.820  28.722    5.6810  25.451    8.4616  31.407    7.6655  137.038 26.535  155.621 20.933  -18.58360      33.79789 
1 1 1 -5  10  1  o 277.570 12.605  93.512    8.4246  90.427    11.909  96.602    11.919  272.127 18.232  281.406 17.633  -9.278900      25.36389 
1 1 1 -5  10  2  o 481.232 19.542  282.105   22.657  279.584   32.025  284.630   32.059  476.829 27.942  481.198 27.713  -4.369171      39.35413 
1 1 1 -5  10  3  o 308.621 16.451  115.844   12.213  115.844   12.213  0.0000    0.0000  308.621 16.451  ?       ?       0.000000       16.45083 
1 1 1 -5  10  4  o 597.605 26.588  436.515   38.263  432.710   48.827  442.571   61.597  592.568 34.276  595.803 43.115  -3.235535      55.07938 
1 1 1 -5  10  5  o 874.764 34.503  939.248   72.724  939.721   102.815 938.775   102.880 867.579 49.290  867.106 49.349  0.4727173      69.74800 
1 1 1 -5  10  6  o 956.901 53.159  1143.42   122.325 0.0000    0.0000  1143.42   122.325 ?       ?       956.901 53.159  0.000000       53.15926 
1 1 1 -5  10  7  o 261.648 14.495  83.067    9.1203  94.417    11.666  65.228    14.626  278.706 17.425  230.098 26.832  48.60767       31.99363 
1 1 1 -5  10  8  o 676.270 26.645  556.743   43.418  569.320   61.417  544.178   61.387  681.099 37.495  665.589 38.365  15.51056       53.64449 
1 1 1 -5  10  9  o 390.241 30.207  186.645   28.238  199.977   39.847  173.195   40.023  401.369 41.730  372.236 45.479  29.13272       61.72276 
1 1 1 -5  10  10 o 753.484 36.137  697.155   65.545  697.155   65.545  0.0000    0.0000  753.484 36.137  ?       ?       0.000000       36.13683 
1 1 1 -5  10  11 o 721.884 35.592  640.790   61.838  662.343   87.424  619.209   87.480  727.518 50.080  702.379 51.957  25.13904       72.16328 
1 1 1 -5  10  12 o 244.015 14.088  72.315    8.2644  73.305    13.161  71.671    10.619  244.537 22.547  242.417 18.279  2.120285       29.02548 
1 1 1 -5  10  13 o 718.586 51.403  651.816   88.587  0.0000    0.0000  651.816   88.587  ?       ?       718.586 51.403  0.000000       51.40289 
1 1 1 -5  10  14 o 758.945 29.829  707.225   54.549  692.042   77.105  722.438   77.183  743.962 43.114  760.724 42.191  -16.76282      60.32278 
1 1 1 -5  10  15 o 646.143 32.412  516.064   50.400  497.095   71.278  535.031   71.274  625.789 47.535  650.549 45.671  -24.76038      65.91956 
1 1 1 -5  10  16 o 359.634 28.694  160.295   24.707  160.295   24.707  0.0000    0.0000  359.634 28.694  ?       ?       0.000000       28.69375 
1 1 1 -5  10  17 o 371.151 18.142  168.354   16.207  160.184   20.483  182.031   26.504  360.454 23.669  382.437 28.920  -21.98337      37.37084 
1 1 1 -5  10  18 o 358.940 14.346  156.941   12.407  158.150   19.273  156.085   16.214  358.013 22.410  356.779 18.891  1.234283       29.31013 
1 1 1 -5  10  19 o 461.521 27.563  266.704   30.571  0.0000    0.0000  266.704   30.571  ?       ?       461.521 27.563  0.000000       27.56309 
1 1 1 -5  10  20 o 476.005 25.630  283.940   29.345  302.580   41.689  265.633   41.314  482.964 36.013  450.289 38.369  32.67538       52.62281 
1 1 1 -5  10  21 o 234.245 16.262  67.639    9.1392  68.394    13.282  66.959    12.595  232.783 23.977  230.738 22.912  2.044632       33.16382 
1 1 1 -5  10  22 f 94.161  26.257  11.592    6.1925  11.592    6.1925  0.0000    0.0000  94.161  26.257  ?       ?       0.000000       26.25661 
1 1 1 -5  10  23 o 246.937 15.950  75.537    9.4582  89.636    14.043  63.831    12.796  266.097 22.057  223.243 24.124  42.85362       32.68784 
1 1 1 -5  10  24 o 39.897  17.941  -1.5596   3.6161  -2.9281   6.0509  -0.7993   4.5100  50.424  22.890  47.035  20.651  3.388546       30.82851 
1 1 1 -5  10  25 o 167.288 17.601  35.331    7.0022  34.922    14.444  35.457    8.0058  154.434 38.797  166.392 20.352  -11.95749      43.81106 
1 1 1 -5  10  26 f 172.103 14.064  36.905    5.7926  42.668    8.1485  31.018    8.2361  183.035 18.703  153.785 22.879  29.24989       29.55077 
1 1 1 -5  11  1  o 156.730 15.451  30.056    5.7705  26.070    8.1684  34.027    8.1529  144.333 24.305  166.027 20.795  -21.69470      31.98669 
1 1 1 -5  11  2  o 383.478 30.278  181.000   27.804  181.000   27.804  0.0000    0.0000  383.478 30.278  ?       ?       0.000000       30.27806 
1 1 1 -5  11  3  o 771.577 38.260  734.046   71.048  735.972   100.449 732.119   100.505 764.262 54.805  762.141 54.992  2.121277       77.63824 
1 1 1 -5  11  4  o 294.432 12.738  105.035   9.0328  108.170   14.016  102.809   11.813  298.060 19.587  290.876 16.894  7.184448       25.86637 
1 1 1 -5  11  5  f 703.008 50.477  615.186   85.101  0.0000    0.0000  615.186   85.101  ?       ?       703.008 50.477  0.000000       50.47718 
1 1 1 -5  11  6  o 903.645 35.753  999.539   77.845  979.609   110.043 1019.50   110.136 887.984 51.552  906.441 50.528  -18.45612      72.18548 
1 1 1 -5  11  7  o 516.746 26.640  325.435   33.123  326.209   46.816  324.658   46.870  514.863 37.930  513.595 38.071  1.268005       53.74081 
1 1 1 -5  11  8  o 537.242 21.871  350.753   28.308  348.965   39.949  352.557   40.119  534.046 31.120  536.804 31.089  -2.757996      43.98862 
1 1 1 -5  11  9  o 896.939 63.872  1022.03   137.405 1022.03   137.405 0.0000    0.0000  896.939 63.872  ?       ?       0.000000       63.87200 
1 1 1 -5  11  10 o 201.381 11.702  49.206    5.6650  45.895    7.3537  54.040    8.8847  194.031 15.836  210.426 17.651  -16.39532      23.71389 
1 1 1 -5  11  11 o 328.510 15.095  130.966   11.940  124.738   16.742  137.411   17.032  319.650 21.825  335.679 21.124  -16.02927      30.37353 
1 1 1 -5  11  12 f 586.638 33.054  423.791   46.625  0.0000    0.0000  423.791   46.625  ?       ?       586.638 33.054  0.000000       33.05404 
1 1 1 -5  11  13 o 713.028 35.375  628.702   60.705  607.929   85.765  649.556   85.934  691.848 51.722  716.397 49.999  -24.54932      71.93801 
1 1 1 -5  11  14 o 250.648 16.921  76.625    10.179  84.156    14.193  68.649    14.607  261.702 22.688  235.438 26.137  26.26416       34.61078 
1 1 1 -5  11  15 o 378.943 23.224  176.314   21.145  176.314   21.145  0.0000    0.0000  378.943 23.224  ?       ?       0.000000       23.22426 
1 1 1 -5  11  16 o 209.644 13.457  53.562    6.7750  56.311    8.6846  49.287    10.829  214.404 16.915  199.227 22.932  15.17682       28.49576 
1 1 1 -5  11  17 o 608.612 25.273  458.191   37.054  471.454   52.436  444.963   52.368  610.086 35.757  591.799 36.836  18.28741       51.33693 
1 1 1 -5  11  18 o 334.782 27.988  140.809   22.414  0.0000    0.0000  140.809   22.414  ?       ?       334.782 27.988  0.000000       27.98764 
1 1 1 -5  11  19 o 427.755 20.176  226.091   20.777  228.770   26.417  221.746   33.641  427.228 25.732  415.069 33.865  12.15799       42.53219 
1 1 1 -5  11  20 o 344.753 14.360  145.522   11.926  159.167   19.051  136.728   15.294  357.151 22.204  332.337 19.142  24.81360       29.31630 
1 1 1 -5  11  21 o 65.142  26.005  3.0457    6.1684  3.0457    6.1684  0.0000    0.0000  65.142  26.005  ?       ?       0.000000       26.00480 
1 1 1 -5  11  22 o 280.373 12.991  96.444    8.7696  125.038   14.432  79.706    11.042  316.536 18.972  252.835 18.212  63.70187       26.29851 
1 1 1 -5  11  23 o 156.957 14.775  30.634    5.5328  26.736    8.9107  33.080    7.0582  141.829 27.010  161.905 18.382  -20.07574      32.67170 
1 1 1 -5  11  24 o 312.649 29.717  130.460   22.161  0.0000    0.0000  130.460   22.161  ?       ?       312.649 29.717  0.000000       29.71722 
1 1 1 -5  11  25 o 203.770 18.271  52.621    8.8931  56.457    17.240  51.230    10.381  197.342 37.558  198.977 21.975  -1.633972      43.51463 
1 1 1 -5  12  1  o 360.937 22.294  158.824   19.332  158.824   19.332  0.0000    0.0000  360.937 22.294  ?       ?       0.000000       22.29389 
1 1 1 -5  12  2  o 268.559 17.306  87.715    11.161  89.580    15.747  85.833    15.821  270.435 24.381  264.561 25.069  5.874329       34.96970 
1 1 1 -5  12  3  o 646.463 23.880  508.126   37.205  529.274   57.228  492.644   48.965  656.761 36.233  634.691 32.059  22.07056       48.38033 
1 1 1 -5  12  4  o 333.935 27.765  136.535   22.182  0.0000    0.0000  136.535   22.182  ?       ?       333.935 27.765  0.000000       27.76495 
1 1 1 -5  12  5  o 836.403 36.297  856.717   73.120  870.034   93.732  836.015   116.867 839.095 46.451  816.359 59.710  22.73590       75.65019 
1 1 1 -5  12  6  o 339.229 16.910  139.655   13.805  144.074   22.514  136.993   17.476  343.107 27.407  335.390 21.699  7.716553       34.95716 
1 1 1 -5  12  7  o 989.205 37.558  1201.20   89.531  1139.53   126.535 1263.03   126.698 954.297 55.157  1006.59 52.316  -52.29230      76.02129 
1 1 1 -5  12  8  o 247.120 18.005  74.395    10.668  74.395    10.668  0.0000    0.0000  247.120 18.005  ?       ?       0.000000       18.00514 
1 1 1 -5  12  9  o 842.756 41.647  879.061   84.473  859.594   119.370 898.589   119.555 822.174 60.563  841.627 59.217  -19.45239      84.70323 
1 1 1 -5  12  10 f 331.938 13.942  133.609   11.148  134.798   14.588  131.940   17.285  332.884 18.221  328.760 21.903  4.123260       28.49092 
1 1 1 -5  12  11 o 638.574 35.743  503.687   54.883  0.0000    0.0000  503.687   54.883  ?       ?       638.574 35.743  0.000000       35.74267 
1 1 1 -5  12  12 o 280.297 13.941  95.402    9.4046  89.853    13.186  101.148   13.417  271.088 20.295  287.857 19.420  -16.76926      28.08973 
1 1 1 -5  12  13 o 174.440 14.760  37.160    6.1576  42.341    9.8439  33.829    7.8922  184.988 22.504  165.511 20.167  19.47672       30.21818 
1 1 1 -5  12  14 o 278.103 25.011  95.567    16.613  95.567    16.613  0.0000    0.0000  278.103 25.011  ?       ?       0.000000       25.01072 
1 1 1 -5  12  15 o 255.274 11.718  79.156    7.2024  87.284    9.4028  67.616    11.204  267.640 14.608  234.428 19.986  33.21144       24.75506 
1 1 1 -5  12  16 f 462.223 19.026  261.698   21.186  264.659   29.999  258.752   29.924  461.450 27.046  456.133 27.298  5.317566       38.42793 
1 1 1 -5  12  17 o 329.987 27.959  136.793   22.064  0.0000    0.0000  136.793   22.064  ?       ?       329.987 27.959  0.000000       27.95881 
1 1 1 -5  12  18 o 353.440 20.100  154.437   17.080  159.792   24.094  149.026   24.217  355.488 28.307  342.529 29.574  12.95862       40.93800 
1 1 1 -5  12  19 o 78.594  18.878  7.9134    3.5370  3.2341    4.2973  17.741    6.2277  58.858  22.188  117.571 22.763  -58.71325      31.78817 
1 1 1 -5  12  20 o 218.196 24.417  60.522    12.642  60.522    12.642  0.0000    0.0000  218.196 24.417  ?       ?       0.000000       24.41736 
1 1 1 -5  12  21 o 155.591 13.484  29.873    5.0151  35.990    9.2565  27.332    5.9668  167.469 23.544  147.806 17.032  19.66328       29.05859 
1 1 1 -5  12  22 o 126.170 16.841  20.062    5.0018  22.116    7.8788  18.675    6.4736  129.144 26.168  119.487 23.278  9.657173       35.02312 
1 1 1 -5  12  23 f 140.260 26.715  26.260    8.7160  0.0000    0.0000  26.260    8.7160  ?       ?       140.260 26.715  0.000000       26.71515 
1 1 1 -5  12  24 o 240.568 19.920  73.739    11.466  68.415    19.720  76.458    14.093  216.546 39.162  241.836 24.475  -25.28992      46.18047 
1 1 1 -5  13  1  o 305.611 14.123  113.207   10.392  123.939   14.785  102.730   14.609  319.259 19.272  290.339 20.983  28.92053       28.49070 
1 1 1 -5  13  2  o 539.955 27.750  355.463   36.053  350.709   50.959  360.228   51.015  533.524 39.851  540.893 39.336  -7.368591      55.99438 
1 1 1 -5  13  3  o 885.196 50.651  971.886   107.793 1023.69   186.738 946.000   132.006 884.985 88.591  866.699 63.529  18.28662       109.0150 
1 1 1 -5  13  4  f 613.322 34.056  460.650   50.229  0.0000    0.0000  460.650   50.229  ?       ?       613.322 34.056  0.000000       34.05610 
1 1 1 -5  13  5  o 894.610 44.038  988.260   94.820  979.301   134.071 997.226   134.121 879.997 63.534  888.423 62.939  -8.425659      89.43088 
1 1 1 -5  13  6  o 619.380 28.087  468.251   41.890  459.572   53.482  482.025   67.379  611.317 36.403  623.107 45.095  -11.78967      57.95452 
1 1 1 -5  13  7  o 703.950 40.911  612.766   69.228  612.766   69.228  0.0000    0.0000  703.950 40.911  ?       ?       0.000000       40.91062 
1 1 1 -5  13  8  o 304.690 21.770  113.351   15.908  133.225   27.603  103.466   19.467  327.607 35.464  289.884 28.170  37.72238       45.29093 
1 1 1 -5  13  9  o 546.424 18.833  362.728   24.807  350.958   35.002  374.608   35.163  535.632 27.156  553.630 26.384  -17.99774      37.86192 
1 1 1 -5  13  10 o 427.848 25.687  224.122   26.411  0.0000    0.0000  224.122   26.411  ?       ?       427.848 25.687  0.000000       25.68717 
1 1 1 -5  13  11 o 521.039 27.278  333.078   34.194  342.171   48.237  323.893   48.478  524.042 38.394  509.214 39.748  14.82748       55.26291 
1 1 1 -5  13  12 o 421.835 17.912  216.679   18.200  214.566   25.626  218.829   25.853  417.913 25.521  422.066 25.491  -4.153381      36.07053 
1 1 1 -5  13  13 o 291.920 26.210  105.502   18.275  105.502   18.275  0.0000    0.0000  291.920 26.210  ?       ?       0.000000       26.20967 
1 1 1 -5  13  14 o 381.344 21.367  178.557   19.593  169.884   27.479  187.526   27.945  368.444 31.185  387.679 30.092  -19.23544      43.33630 
1 1 1 -5  13  15 o 433.043 16.790  229.031   17.520  223.902   22.951  236.195   27.123  426.238 22.381  436.330 25.864  -10.09195      34.20300 
1 1 1 -5  13  16 o 207.778 24.569  54.170    12.086  0.0000    0.0000  54.170    12.086  ?       ?       207.778 24.569  0.000000       24.56913 
1 1 1 -5  13  17 o 108.875 18.522  14.947    4.6943  10.063    6.2138  21.439    7.1645  89.055  26.755  129.500 23.793  -40.44533      35.80355 
1 1 1 -5  13  18 o 138.887 13.963  23.784    4.6185  27.265    5.7396  17.389    7.7789  148.269 16.303  115.132 28.211  33.13705       32.58271 
1 1 1 -5  13  19 o 109.892 19.814  15.397    5.0634  15.397    5.0634  0.0000    0.0000  109.892 19.814  ?       ?       0.000000       19.81413 
1 1 1 -5  13  20 o 144.234 14.613  25.795    5.0184  20.711    8.0197  29.067    6.4337  125.079 27.324  152.258 17.840  -27.17888      32.63251 
1 1 1 -5  13  21 o 70.589  21.737  6.3242    4.0676  13.710    6.0721  0.3116    5.4785  101.681 24.930  54.686  23.382  46.99447       34.17929 
1 1 1 -5  13  22 o 228.346 25.471  67.941    13.803  0.0000    0.0000  67.941    13.803  ?       ?       228.346 25.471  0.000000       25.47073 
1 1 1 -5  13  23 o 169.874 19.866  36.928    7.9937  42.547    13.275  33.732    10.013  174.801 32.657  158.527 27.137  16.27374       42.46040 
1 1 1 -5  14  1  o 495.624 22.898  298.631   27.324  294.261   34.742  305.718   44.242  490.840 29.453  498.680 37.012  -7.840179      47.30095 
1 1 1 -5  14  2  o 345.158 19.973  144.854   16.572  148.036   23.401  141.652   23.473  347.728 28.114  339.967 28.871  7.761169       40.29828 
1 1 1 -5  14  3  o 163.040 23.482  32.925    8.9769  0.0000    0.0000  32.925    8.9769  ?       ?       163.040 23.482  0.000000       23.48236 
1 1 1 -5  14  4  o 121.422 14.808  18.104    4.2513  22.865    6.1324  13.699    5.8988  136.021 19.208  104.133 23.962  31.88848       30.71047 
1 1 1 -5  14  5  o 248.786 13.527  75.102    8.0941  85.315    11.683  65.674    11.225  264.670 18.398  231.796 20.261  32.87352       27.36809 
1 1 1 -5  14  6  o 349.278 28.927  149.862   24.174  149.862   24.174  0.0000    0.0000  349.278 28.927  ?       ?       0.000000       28.92713 
1 1 1 -5  14  7  o 486.795 22.324  288.648   26.167  293.213   33.252  281.225   42.404  489.320 28.268  476.708 37.138  12.61182       46.67250 
1 1 1 -5  14  8  o 828.755 32.667  843.867   65.233  811.116   92.163  876.745   92.343  804.592 47.660  837.748 45.832  -33.15546      66.12134 
1 1 1 -5  14  9  o 226.532 25.104  63.346    13.499  0.0000    0.0000  63.346    13.499  ?       ?       226.532 25.104  0.000000       25.10373 
1 1 1 -5  14  10 o 768.167 38.387  734.193   70.965  716.749   100.274 751.697   100.445 746.562 56.043  765.729 54.694  -19.16791      78.30913 
1 1 1 -5  14  11 o 177.348 15.348  38.451    6.5067  35.741    10.139  40.347    8.4841  168.988 25.658  180.981 19.737  -11.99292      32.37109 
1 1 1 -5  14  12 o 139.691 26.166  24.731    8.5002  24.731    8.5002  0.0000    0.0000  139.691 26.166  ?       ?       0.000000       26.16586 
1 1 1 -5  14  13 o 279.436 18.307  95.653    12.283  96.025    17.196  95.266    17.550  277.968 25.923  276.650 26.604  1.318298       37.14509 
1 1 1 -5  14  14 o 235.459 13.267  67.573    7.5112  73.930    10.611  61.189    10.634  245.351 18.040  222.633 19.998  22.71858       26.93212 
1 1 1 -5  14  15 o 341.982 22.888  145.074   18.788  0.0000    0.0000  145.074   18.788  ?       ?       341.982 22.888  0.000000       22.88774 
1 1 1 -5  14  16 o 301.513 15.828  111.469   11.481  108.033   14.422  117.416   18.972  295.323 20.352  305.558 25.963  -10.23514      32.98963 
1 1 1 -5  14  17 o 47.948  19.543  1.1502    3.5642  5.3404    4.5042  -5.8676   5.8292  67.736  23.040  44.908  21.099  22.82816       31.24111 
1 1 1 -5  14  18 o 107.652 19.767  14.785    4.9481  14.785    4.9481  0.0000    0.0000  107.652 19.767  ?       ?       0.000000       19.76693 
1 1 1 -5  14  19 o 132.999 14.285  21.941    4.5151  19.173    6.5680  24.421    6.2170  121.599 23.219  139.043 19.018  -17.44354      30.01412 
1 1 1 -5  14  20 o 247.108 17.667  76.233    10.470  75.239    14.635  77.275    14.986  241.255 25.513  244.352 25.792  -3.096893      36.27849 
1 1 1 -5  14  21 o 82.138  28.660  8.2730    6.9847  0.0000    0.0000  8.2730    6.9847  ?       ?       82.138  28.660  0.000000       28.65999 
1 1 1 -5  14  22 o 321.080 23.372  133.161   17.993  137.814   30.509  130.679   22.281  305.250 42.554  311.648 29.983  -6.398041      52.05589 
1 1 1 -5  15  1  o 645.416 28.517  508.187   44.325  512.577   56.665  501.266   71.148  646.055 36.478  635.421 46.705  10.63458       59.26255 
1 1 1 -5  15  2  o 505.501 37.855  315.163   45.862  0.0000    0.0000  315.163   45.862  ?       ?       505.501 37.855  0.000000       37.85468 
1 1 1 -5  15  3  o 464.344 17.747  261.651   19.858  257.769   30.607  264.474   26.097  459.138 27.742  465.969 23.272  -6.830017      36.21010 
1 1 1 -5  15  4  o 320.764 14.647  124.801   11.313  133.805   16.045  115.900   15.953  331.467 20.145  308.195 21.577  23.27213       29.51982 
1 1 1 -5  15  5  o 117.097 25.475  17.337    6.9965  17.337    6.9965  0.0000    0.0000  117.097 25.475  ?       ?       0.000000       25.47510 
1 1 1 -5  15  6  o 484.448 25.722  286.842   29.976  289.963   42.302  283.694   42.484  484.100 36.462  478.620 37.055  5.480164       51.98625 
1 1 1 -5  15  7  o 313.155 19.251  119.524   14.484  126.671   20.259  112.053   20.715  321.105 26.365  301.349 28.823  19.75565       39.06292 
1 1 1 -5  15  8  o 305.545 21.291  114.145   15.607  0.0000    0.0000  114.145   15.607  ?       ?       305.545 21.291  0.000000       21.29055 
1 1 1 -5  15  9  o 358.948 14.624  156.470   12.646  158.323   16.450  153.793   19.775  360.335 18.976  354.236 23.251  6.099335       30.01190 
1 1 1 -5  15  10 o 295.386 16.416  106.332   11.661  105.120   14.627  108.445   19.316  292.849 20.824  295.870 27.351  -3.020691      34.37598 
1 1 1 -5  15  11 o 92.331  21.988  10.845    4.8307  13.433    5.5090  2.2325    10.049  102.768 22.801  78.154  32.432  24.61416       39.64505 
1 1 1 -5  15  12 o 278.938 15.619  94.965    10.476  94.326    11.506  98.065    25.336  277.661 17.249  275.842 39.143  1.818420       42.77507 
1 1 1 -5  15  13 o 83.512  20.652  8.8912    4.1402  6.3150    5.7053  11.757    6.0174  74.824  25.914  95.811  25.548  -20.98659      36.39030 
1 1 1 -5  15  14 o 157.941 25.936  31.772    9.5467  0.0000    0.0000  31.772    9.5467  ?       ?       157.941 25.936  0.000000       25.93612 
1 1 1 -5  15  15 o 278.221 18.541  95.536    12.383  93.188    17.383  97.956    17.643  271.535 26.868  278.595 26.553  -7.059143      37.77508 
1 1 1 -5  15  16 o 359.401 16.069  158.655   13.908  158.012   19.558  159.312   19.781  355.542 22.908  356.916 23.080  -1.374481      32.51823 
1 1 1 -5  15  17 o 213.940 14.100  56.248    7.2419  56.957    9.6837  55.349    10.909  213.780 18.959  209.640 21.875  4.140121       28.94757 
1 1 1 -5  15  18 o 215.342 20.253  58.296    10.406  59.584    12.305  55.062    19.495  216.036 23.997  197.010 42.256  19.02577       48.59433 
1 1 1 -5  15  19 o 186.185 16.652  43.249    7.4059  44.782    10.407  41.675    10.541  186.522 23.642  179.180 25.051  7.342361       34.44551 
1 1 1 -5  15  20 f 128.115 27.516  22.053    8.2566  0.0000    0.0000  22.053    8.2566  ?       ?       128.115 27.516  0.000000       27.51613 
1 1 1 -5  15  21 o 146.054 15.008  26.690    5.2169  26.071    6.3045  28.035    9.2911  142.968 18.714  144.095 27.714  -1.126953      33.44083 
1 1 1 -5  16  1  o 498.168 35.705  305.791   42.657  0.0000    0.0000  305.791   42.657  ?       ?       498.168 35.705  0.000000       35.70484 
1 1 1 -5  16  2  o 630.396 25.938  484.697   39.391  486.382   55.689  483.009   55.726  628.214 36.880  625.970 37.040  2.244080       52.26934 
1 1 1 -5  16  3  o 452.803 17.276  248.861   18.851  257.518   24.710  236.807   29.159  459.786 22.327  439.796 27.602  19.98981       35.50146 
1 1 1 -5  16  4  o 123.357 21.150  19.000    6.0721  19.000    6.0721  0.0000    0.0000  123.357 21.150  ?       ?       0.000000       21.14986 
1 1 1 -5  16  5  o 703.283 35.357  610.189   59.840  598.823   84.547  621.597   84.705  688.636 51.221  702.216 50.297  -13.58002      71.78732 
1 1 1 -5  16  6  o 625.490 31.892  481.701   48.001  502.635   67.818  460.685   67.950  633.115 44.656  604.833 46.901  28.28119       64.75967 
1 1 1 -5  16  7  o 157.573 27.565  31.260    10.104  0.0000    0.0000  31.260    10.104  ?       ?       157.573 27.565  0.000000       27.56487 
1 1 1 -5  16  8  o 131.002 17.850  21.239    5.4986  19.355    7.5700  23.343    8.0003  123.418 26.216  135.993 25.298  -12.57475      36.43201 
1 1 1 -5  16  9  o 208.758 12.202  52.988    6.1228  46.977    8.8207  58.578    8.5058  195.474 18.928  218.954 16.206  -23.47992      24.91757 
1 1 1 -5  16  10 o 274.813 12.764  91.805    8.4455  93.311    12.793  90.642    11.244  275.830 19.334  272.289 17.192  3.541534       25.87179 
1 1 1 -5  16  11 o 246.246 24.823  75.464    14.556  75.464    14.556  0.0000    0.0000  246.246 24.823  ?       ?       0.000000       24.82269 
1 1 1 -5  16  12 o 287.028 18.742  101.280   12.916  99.105    18.113  103.530   18.424  281.210 27.012  287.530 26.851  -6.320709      38.08713 
1 1 1 -5  16  13 o 103.372 28.344  13.826    7.2842  20.872    9.6566  4.5221    11.096  126.114 31.744  85.024  34.545  41.09028       46.91530 
1 1 1 -5  16  14 o 46.340  20.335  -0.9602   4.3677  1.7631    7.0328  -2.6701   5.5727  65.534  27.158  49.164  22.176  16.36979       35.06154 
1 1 1 -5  16  15 o 372.865 16.570  170.984   14.879  170.808   21.147  171.156   20.938  369.049 23.862  369.582 23.589  -0.5332336     33.55373 
1 1 1 -5  16  16 f 266.881 18.095  88.346    11.590  93.617    16.285  82.935    16.499  271.469 25.132  254.257 27.306  17.21242       37.11165 
1 1 1 -5  16  17 o 269.872 26.358  93.655    16.955  93.655    16.955  0.0000    0.0000  269.872 26.358  ?       ?       0.000000       26.35842 
1 1 1 -5  16  18 f 330.658 17.292  136.033   13.756  140.642   17.234  127.942   22.836  333.536 21.517  310.821 30.838  22.71561       37.60296 
1 1 1 -5  16  19 f 511.540 33.492  353.737   41.135  0.0000    0.0000  353.737   41.135  ?       ?       511.540 33.492  0.000000       33.49221 
1 1 1 -5  16  20 o 135.730 16.044  23.194    5.1559  23.952    8.0575  22.669    6.7093  133.880 25.865  131.949 21.824  1.930969       33.84188 
1 1 1 -5  17  1  o 693.194 27.853  587.208   46.518  584.928   65.779  589.490   65.795  687.506 39.801  690.253 39.649  -2.747986      56.17959 
1 1 1 -5  17  2  o 702.533 35.340  608.137   59.746  635.450   84.512  580.847   84.476  711.321 49.521  678.610 51.958  32.71124       71.77720 
1 1 1 -5  17  3  o 490.892 37.302  298.820   43.877  298.820   43.877  0.0000    0.0000  490.892 37.302  ?       ?       0.000000       37.30223 
1 1 1 -5  17  4  o 429.123 27.196  225.945   28.031  220.651   34.245  236.694   48.795  422.166 33.884  432.296 47.537  -10.13022      58.37667 
1 1 1 -5  17  5  o 336.622 20.140  138.309   16.293  126.171   22.830  150.907   23.259  319.283 29.967  349.996 27.754  -30.71329      40.84490 
1 1 1 -5  17  6  o 659.542 48.990  554.579   77.449  0.0000    0.0000  554.579   77.449  ?       ?       659.542 48.990  0.000000       48.98988 
1 1 1 -5  17  7  o 217.503 20.443  58.184    10.609  62.311    18.874  56.279    12.827  220.920 36.673  212.787 25.474  8.132675       44.65201 
1 1 1 -5  17  8  o 520.015 23.872  332.343   29.889  328.354   47.856  334.895   38.272  509.279 39.225  519.023 30.680  -9.744629      49.79789 
1 1 1 -5  17  9  o 201.188 13.879  49.391    6.7000  41.366    8.9826  59.453    10.059  182.743 20.726  219.839 19.143  -37.09657      28.21368 
1 1 1 -5  17  10 o 85.137  25.439  9.0778    5.6293  9.0778    5.6293  0.0000    0.0000  85.137  25.439  ?       ?       0.000000       25.43900 
1 1 1 -5  17  11 o 70.677  22.478  6.0677    4.3141  -1.8790   5.9665  14.774    6.2451  52.913  23.469  107.178 24.650  -54.26438      34.03528 
1 1 1 -5  17  12 o 493.395 26.730  305.054   31.721  307.526   44.745  302.556   44.977  486.059 38.444  481.574 39.019  4.484283       54.77610 
1 1 1 -5  17  13 o 87.653  29.053  9.3674    7.1655  0.0000    0.0000  9.3674    7.1655  ?       ?       87.653  29.053  0.000000       29.05329 
1 1 1 -5  17  14 o 172.664 15.819  36.849    6.5211  38.635    8.4827  34.268    10.196  175.517 20.398  162.954 26.852  12.56308       33.72134 
1 1 1 -5  17  15 o 168.440 13.469  34.912    5.4318  35.581    7.5114  34.179    7.8642  168.580 18.774  164.728 20.197  3.851471       27.57478 
1 1 1 -5  17  16 o 44.676  20.618  -3.7739   5.1870  -3.7739   5.1870  0.0000    0.0000  44.676  20.618  ?       ?       0.000000       20.61831 
1 1 1 -5  17  17 o 101.046 18.488  13.083    4.3439  8.8245    6.0625  17.577    6.2273  83.092  26.670  115.992 23.050  -32.89983      35.25084 
1 1 1 -5  17  18 o 117.949 41.151  19.373    14.399  0.0000    0.0000  19.373    14.399  ?       ?       117.949 41.151  0.000000       41.15089 
1 1 1 -5  17  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  18  1  o 510.885 21.344  317.915   26.267  325.191   37.109  310.608   37.187  514.478 30.007  502.536 30.799  11.94168       42.99960 
1 1 1 -5  18  2  o 88.698  21.001  9.9512    4.4270  10.880    5.4717  8.1904    7.5327  92.770  24.186  85.957  29.777  6.813416       38.36169 
1 1 1 -5  18  3  o 652.472 32.064  525.100   50.353  525.100   50.353  0.0000    0.0000  652.472 32.064  ?       ?       0.000000       32.06388 
1 1 1 -5  18  4  o 516.617 19.525  325.233   24.309  326.859   37.322  324.034   32.036  514.575 30.175  513.831 25.909  0.7438965      39.77145 
1 1 1 -5  18  5  o 382.766 16.709  178.375   15.403  172.109   21.494  184.990   22.086  374.296 23.911  388.167 23.680  -13.87085      33.65207 
1 1 1 -5  18  6  o 139.905 23.997  24.643    7.8138  0.0000    0.0000  24.643    7.8138  ?       ?       139.905 23.997  0.000000       23.99748 
1 1 1 -5  18  7  o 407.573 18.347  202.986   18.007  198.959   25.330  207.101   25.605  400.944 26.313  409.195 26.054  -8.251373      37.02950 
1 1 1 -5  18  8  o 152.295 13.440  28.388    4.8909  34.827    6.2039  17.816    7.9496  168.474 15.424  117.577 28.340  50.89645       32.26541 
1 1 1 -5  18  9  o 267.355 19.769  88.089    12.670  88.089    12.670  0.0000    0.0000  267.355 19.769  ?       ?       0.000000       19.76916 
1 1 1 -5  18  10 o 260.728 14.263  83.069    8.9439  79.092    12.300  87.531    13.028  252.804 20.325  265.988 20.445  -13.18414      28.82843 
1 1 1 -5  18  11 o 111.474 19.292  15.700    5.0042  10.619    7.2911  20.225    6.8807  92.143  29.213  125.777 23.524  -33.63446      37.50698 
1 1 1 -5  18  12 o 190.185 25.972  46.093    11.614  0.0000    0.0000  46.093    11.614  ?       ?       190.185 25.972  0.000000       25.97152 
1 1 1 -5  18  13 o 224.909 25.694  64.421    13.701  63.493    18.668  65.504    20.173  217.584 36.851  219.500 39.521  -1.915497      54.03615 
1 1 1 -5  18  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  18  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  18  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  18  17 o 96.414  36.526  10.916    11.678  10.916    11.678  0.0000    0.0000  96.414  36.526  ?       ?       0.000000       36.52575 
1 1 1 -5  18  18 o 118.237 23.449  18.470    6.4570  0.0000    0.0000  18.470    6.4570  ?       ?       118.237 23.449  0.000000       23.44871 
1 1 1 -5  19  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -5  19  11 o 106.142 36.231  14.009    11.139  0.0000    0.0000  14.009    11.139  ?       ?       106.142 36.231  0.000000       36.23058 
1 1 1 -5  19  12 o 111.632 21.032  15.965    5.4603  15.853    7.2938  16.107    8.2358  109.689 27.576  110.246 30.103  -0.5573730     40.82432 
1 1 1 -5  19  13 o 299.212 17.409  110.991   12.521  109.176   16.017  113.843   20.080  294.048 22.738  296.753 28.373  -2.704620      36.36027 
1 1 1 -5  19  14 o 207.714 26.007  55.891    12.757  55.891    12.757  0.0000    0.0000  207.714 26.007  ?       ?       0.000000       26.00660 
1 1 1 -5  19  15 o 127.821 20.368  20.955    6.0747  29.757    8.6039  12.207    8.5780  151.113 24.416  96.575  31.779  54.53761       40.07541 
1 1 1 -5  19  16 o 68.069  23.941  5.4205    4.8803  7.1817    6.4704  3.0964    7.4329  77.598  27.542  68.706  28.138  8.891937       39.37426 
1 1 1 -5  19  17 o 197.247 16.342  48.696    7.7125  59.091    10.166  34.602    11.838  215.718 19.739  158.127 32.106  57.59084       37.68884 
1 1 1 -5  20  1  o 247.782 18.841  75.202    11.187  75.202    11.187  0.0000    0.0000  247.782 18.841  ?       ?       0.000000       18.84148 
1 1 1 -5  20  2  o 300.332 15.474  109.893   11.182  100.545   15.513  120.002   16.133  285.706 22.676  312.576 21.510  -26.87033      31.25515 
1 1 1 -5  20  3  o 486.706 17.434  288.952   20.452  296.921   28.895  280.951   28.952  490.930 24.456  477.208 25.220  13.72247       35.13022 
1 1 1 -5  20  4  o 78.854  25.859  7.3991    5.6818  0.0000    0.0000  7.3991    5.6818  ?       ?       78.854  25.859  0.000000       25.85909 
1 1 1 -5  20  5  o 123.927 14.738  18.947    4.3232  16.364    5.9807  21.774    6.2565  113.427 22.634  131.823 20.310  -18.39557      30.41038 
1 1 1 -5  20  6  o 323.330 23.231  129.710   18.013  130.139   21.927  128.819   31.589  321.684 28.530  312.376 43.028  9.308563       51.62746 
1 1 1 -5  20  7  o 167.993 25.947  35.887    10.185  35.887    10.185  0.0000    0.0000  167.993 25.947  ?       ?       0.000000       25.94714 
1 1 1 -5  20  8  o 195.081 17.770  47.058    8.2772  56.363    11.634  37.521    11.779  212.013 23.103  170.285 29.732  41.72845       37.65298 
1 1 1 -5  20  9  o 310.076 19.742  119.123   14.702  106.560   20.500  132.430   21.098  288.462 29.867  323.331 27.282  -34.86868      40.45205 
1 1 1 -5  20  10 o 340.848 30.658  149.730   24.959  0.0000    0.0000  149.730   24.959  ?       ?       340.848 30.658  0.000000       30.65830 
1 1 1 -5  20  11 o 85.659  22.424  9.5149    4.6909  12.708    6.2434  5.3760    7.1082  98.431  25.920  74.677  28.448  23.75442       38.48565 
1 1 1 -5  20  12 o 267.629 18.827  89.392    12.087  87.119    17.006  91.711    17.182  259.432 27.573  266.553 27.074  -7.121216      38.64344 
1 1 1 -5  20  13 o 301.659 29.025  119.066   20.878  119.066   20.878  0.0000    0.0000  301.659 29.025  ?       ?       0.000000       29.02497 
1 1 1 -5  20  14 o 100.462 23.383  13.316    5.5645  5.6004    7.7476  21.536    7.9972  76.185  29.524  127.001 26.919  -50.81647      39.95431 
1 1 1 -5  20  15 o 247.508 18.807  77.202    11.154  80.542    15.494  73.608    16.069  248.023 26.274  235.124 28.917  12.89859       39.07092 
1 1 1 -5  21  1  o 166.507 13.261  33.863    5.2869  34.811    7.8325  33.069    7.1655  167.676 19.726  163.629 18.461  4.046249       27.01645 
1 1 1 -5  21  2  o 252.828 13.876  77.906    8.4372  59.476    11.791  97.242    12.078  218.929 22.635  281.725 17.849  -62.79550      28.82612 
1 1 1 -5  21  3  f 213.578 20.752  56.473    10.566  0.0000    0.0000  56.473    10.566  ?       ?       213.578 20.752  0.000000       20.75200 
1 1 1 -5  21  4  o 225.168 18.124  62.442    9.7692  39.691    13.381  88.408    14.295  174.823 32.912  266.909 22.391  -92.08659      39.80605 
1 1 1 -5  21  5  o 28.815  14.141  -6.7778   3.3745  -11.9546  4.1109  3.9160    5.9085  27.934  14.015  67.297  25.862  -39.36263      29.41528 
1 1 1 -5  21  6  o 146.889 26.292  27.690    8.9815  27.690    8.9815  0.0000    0.0000  146.889 26.292  ?       ?       0.000000       26.29225 
1 1 1 -5  21  7  o 341.080 15.050  142.481   12.363  131.461   16.093  158.347   19.311  325.558 20.581  356.482 22.553  -30.92352      30.53218 
1 1 1 -5  21  8  o 208.852 13.270  53.437    6.6562  51.398    10.320  54.890    8.7100  202.438 21.442  210.626 17.281  -8.187698      27.53858 
1 1 1 -5  21  9  o 117.824 26.218  18.182    7.2656  0.0000    0.0000  18.182    7.2656  ?       ?       117.824 26.218  0.000000       26.21800 
1 1 1 -5  21  10 o 247.488 14.307  75.353    8.5117  69.577    11.641  81.990    12.478  235.368 20.696  255.781 20.374  -20.41260      29.04211 
1 1 1 -5  21  11 o 199.986 13.650  49.273    6.5509  47.282    8.7893  51.760    9.8259  194.063 19.003  202.557 20.369  -8.494110      27.85730 
1 1 1 -5  21  12 o 58.926  23.887  2.1929    5.2912  2.1929    5.2912  0.0000    0.0000  58.926  23.887  ?       ?       0.000000       23.88718 
1 1 1 -5  21  13 o 269.956 19.103  91.728    12.370  103.236   17.448  80.100    17.539  281.747 25.942  244.769 30.330  36.97852       39.91049 
1 1 1 -5  21  14 o 211.851 16.429  56.087    8.3371  51.798    10.301  64.230    14.194  201.101 21.554  220.599 27.229  -19.49771      34.72699 
1 1 1 -5  22  1  o 205.112 17.317  51.750    8.4951  40.799    11.916  63.068    12.114  178.933 28.542  225.213 22.585  -46.27930      36.39715 
1 1 1 -5  22  2  f 178.740 20.247  39.731    8.5833  0.0000    0.0000  39.731    8.5833  ?       ?       178.740 20.247  0.000000       20.24700 
1 1 1 -5  22  3  o 473.700 26.314  280.530   29.975  196.469   42.176  366.326   42.609  382.237 46.670  536.286 33.070  -154.0481      57.19912 
1 1 1 -5  22  4  o 194.784 18.165  46.952    8.4438  30.492    11.445  66.615    12.509  152.415 32.118  230.860 22.738  -78.44487      39.35180 
1 1 1 -5  22  5  o 190.902 17.495  45.095    7.9735  45.095    7.9735  0.0000    0.0000  190.902 17.495  ?       ?       0.000000       17.49482 
1 1 1 -5  22  6  o 350.835 15.300  150.979   12.928  72.462    22.267  190.906   15.879  230.629 41.518  393.984 16.732  -163.3549      44.76265 
1 1 1 -5  22  7  o 87.913  23.939  10.010    5.2169  7.1153    6.9223  13.815    7.9370  79.558  28.461  102.682 30.086  -23.12344      41.41510 
1 1 1 -5  22  8  o 128.163 28.404  21.751    8.5576  0.0000    0.0000  21.751    8.5576  ?       ?       128.163 28.404  0.000000       28.40437 
1 1 1 -5  22  9  o 310.709 17.823  119.977   13.313  107.319   16.663  142.317   22.138  290.452 23.977  331.839 27.891  -41.38712      36.78048 
1 1 1 -5  22  10 o 352.359 21.633  156.672   18.314  143.528   25.770  170.084   26.031  328.002 32.991  359.931 30.236  -31.92938      44.75086 
1 1 1 -5  22  11 o 144.914 39.778  30.316    14.337  30.316    14.337  0.0000    0.0000  144.914 39.778  ?       ?       0.000000       39.77771 
1 1 1 -5  22  12 o 71.220  23.142  6.3547    4.5557  -1.9010   6.1148  16.654    6.8299  52.627  23.523  111.552 25.865  -58.92529      34.96173 
1 1 1 -5  23  1  o 588.930 47.027  465.871   66.309  0.0000    0.0000  465.871   66.309  ?       ?       588.930 47.027  0.000000       47.02716 
1 1 1 -5  23  2  o 351.981 18.239  152.536   15.446  82.138    24.034  202.078   20.162  247.337 41.733  404.139 20.733  -156.8026      46.59936 
1 1 1 -5  23  3  o 241.431 18.944  72.200    10.954  50.888    15.169  95.419    15.834  197.142 33.040  275.749 24.024  -78.60686      40.85041 
1 1 1 -5  23  4  o 97.172  27.179  12.273    6.6244  12.273    6.6244  0.0000    0.0000  97.172  27.179  ?       ?       0.000000       27.17913 
1 1 1 -5  23  5  o 139.734 18.795  24.526    6.1799  8.7350    8.6422  41.050    8.8406  87.916  31.757  180.779 20.624  -92.86320      37.86628 
1 1 1 -5  23  6  o 86.252  24.332  9.6418    5.2854  6.8965    7.0539  13.156    7.9811  78.978  28.668  100.238 30.367  -21.25976      41.76112 
1 1 1 -5  23  7  o 97.477  29.294  12.493    7.4485  0.0000    0.0000  12.493    7.4485  ?       ?       97.477  29.294  0.000000       29.29394 
1 1 1 -5  23  8  o 173.851 22.702  38.669    9.3009  28.604    11.078  62.705    17.120  144.984 32.460  215.445 34.044  -70.46126      47.03849 
1 1 1 -5  23  9  o 136.533 16.418  23.376    5.3032  15.386    7.0403  33.856    8.0630  107.231 27.167  162.964 20.980  -55.73266      34.32545 
1 1 1 -5  23  10 o 71.068  26.681  5.2763    6.1999  5.2763    6.1999  0.0000    0.0000  71.068  26.681  ?       ?       0.000000       26.68130 
1 1 1 -5  23  11 o 206.626 19.680  54.087    9.6986  40.200    13.249  70.119    14.236  170.505 33.382  231.737 25.887  -61.23215      42.24294 
1 1 1 -5  24  1  o 78.416  25.361  7.5419    5.4749  5.7811    7.4052  9.6648    8.1311  77.087  29.112  90.021  30.948  -12.93436      42.48850 
1 1 1 -5  24  2  o 269.028 19.764  89.961    12.747  63.919    17.717  117.910   18.354  219.965 34.496  305.618 25.097  -85.65379      42.65939 
1 1 1 -5  24  3  o 62.293  24.969  2.6236    5.7106  2.6236    5.7106  0.0000    0.0000  62.293  24.969  ?       ?       0.000000       24.96915 
1 1 1 -5  24  4  o 162.322 16.442  32.754    6.3547  22.693    8.3381  46.697    9.8152  131.411 27.179  192.334 21.506  -60.92287      34.65850 
1 1 1 -5  24  5  o 162.490 18.984  33.202    7.3071  28.504    9.9093  38.801    10.818  146.593 29.027  172.651 26.824  -26.05788      39.52315 
1 1 1 -5  24  6  o 226.156 28.069  66.705    14.997  0.0000    0.0000  66.705    14.997  ?       ?       226.156 28.069  0.000000       28.06892 
1 1 1 -5  24  7  o 138.424 15.318  23.897    5.0334  15.285    7.2896  31.745    6.9586  106.788 27.954  158.711 18.508  -51.92337      33.52516 
1 1 1 -5  24  8  o 61.032  22.433  3.9307    4.3392  6.2953    5.9995  1.3369    6.2834  73.917  26.490  60.536  25.421  13.38024       36.71447 
1 1 1 -5  24  9  o 172.676 28.588  39.826    11.501  39.826    11.501  0.0000    0.0000  172.676 28.588  ?       ?       0.000000       28.58795 
1 1 1 -5  25  1  o 192.480 19.690  46.390    9.0209  27.747    12.286  68.200    13.288  142.627 35.752  231.864 24.089  -89.23723      43.11028 
1 1 1 -5  25  2  o 53.357  23.375  -0.9341   5.7497  2.1280    6.5491  -11.2298  12.009  64.038  26.340  63.866  30.092  0.1715927      39.99115 
1 1 1 -5  25  3  o 144.992 18.732  26.496    6.4040  9.8523    7.7214  63.177    11.463  89.048  30.168  223.667 21.492  -134.6200      37.04095 
1 1 1 -5  25  4  o 128.686 18.574  20.965    5.6039  13.679    7.4474  30.475    8.5082  101.359 28.980  153.687 23.691  -52.32771      37.43156 
1 1 1 -5  25  5  o 149.792 30.049  30.152    10.488  0.0000    0.0000  30.152    10.488  ?       ?       149.792 30.049  0.000000       30.04895 
1 1 1 -5  25  6  o 133.753 17.653  22.610    5.5612  14.883    7.2900  33.365    8.6010  105.078 28.165  160.799 22.794  -55.72124      36.23302 
1 1 1 -5  25  7  o 47.945  20.385  0.3272    4.1230  -1.2682   5.3878  2.5816    6.4048  50.488  22.352  64.068  26.165  -13.57933      34.41269 
1 1 1 -5  26  1  o 96.471  27.946  12.276    6.8828  10.569    7.9772  17.251    13.615  91.536  30.663  114.642 40.013  -23.10618      50.41064 
1 1 1 -5  26  2  o 120.261 31.217  19.631    9.1416  19.631    9.1416  0.0000    0.0000  120.261 31.217  ?       ?       0.000000       31.21673 
1 1 1 -5  26  3  o 234.902 16.855  68.704    9.4951  36.204    12.756  109.080   14.219  162.444 33.635  294.453 20.122  -132.0094      39.19471 
1 1 1 -5  26  4  o 211.795 24.038  57.854    12.074  0.0000    0.0000  57.854    12.074  ?       ?       211.795 24.038  0.000000       24.03773 
1 1 1 -5  26  5  o 82.801  25.458  8.9173    5.5823  13.093    7.5823  3.9757    8.2489  98.720  29.530  73.487  29.812  25.23363       41.96196 
1 1 1 -5  27  1  o 75.575  28.911  5.7149    7.3613  5.7149    7.3613  0.0000    0.0000  75.575  28.911  ?       ?       0.000000       28.91101 
1 1 1 -5  27  2  o 188.395 18.307  44.650    8.2216  19.125    12.059  66.819    11.238  117.161 37.616  229.708 20.480  -112.5462      42.82985 
1 1 1 -5  27  3  o 224.247 19.384  63.423    10.391  14.083    19.191  83.891    12.360  112.781 45.574  257.756 20.019  -144.9753      49.77698 
1 1 1 -4  -30 7  o 85.045  35.781  4.7810    12.485  0.0000    0.0000  4.7810    12.485  ?       ?       85.045  35.781  0.000000       35.78140 
1 1 1 -4  -30 8  o 209.033 22.028  56.361    10.949  70.211    15.221  41.508    15.762  229.182 28.097  167.480 39.609  61.70190       48.56283 
1 1 1 -4  -30 9  o 84.856  32.120  8.1917    9.0264  9.2352    10.551  5.3443    17.430  90.014  34.568  95.612  41.303  -5.598183      53.85955 
1 1 1 -4  -30 10 o 88.968  34.028  9.0343    10.196  15.313    11.750  -10.1129  20.518  105.812 37.154  85.414  39.954  20.39794       54.55909 
1 1 1 -4  -30 11 o 71.968  31.006  1.3196    9.7726  1.3196    9.7726  0.0000    0.0000  71.968  31.006  ?       ?       0.000000       31.00644 
1 1 1 -4  -30 12 o 213.329 23.605  59.232    11.954  57.284    14.603  63.192    20.815  205.080 30.414  204.071 43.574  1.008957       53.13828 
1 1 1 -4  -30 13 o 92.515  34.609  10.419    10.412  3.6533    13.146  21.810    17.057  84.592  36.195  121.946 44.532  -37.35399      57.38580 
1 1 1 -4  -30 14 o 111.410 54.496  -33.4536  48.859  0.0000    0.0000  -33.4536  48.859  ?       ?       111.410 54.496  0.000000       54.49582 
1 1 1 -4  -30 15 o 282.741 28.137  106.798   18.952  125.672   25.441  83.268    28.406  298.095 36.085  222.692 53.505  75.40361       64.53615 
1 1 1 -4  -30 16 o 170.812 31.684  40.531    12.585  43.143    15.335  35.145    22.023  171.573 38.022  145.175 50.874  26.39745       63.51301 
1 1 1 -4  -30 17 o 120.594 43.582  21.556    16.279  21.556    16.279  0.0000    0.0000  120.594 43.582  ?       ?       0.000000       43.58189 
1 1 1 -4  -30 18 o 261.357 25.374  90.041    15.809  106.633   22.328  73.360    22.388  275.518 34.308  218.495 43.966  57.02364       55.76822 
1 1 1 -4  -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -29 3  o 82.809  28.275  8.7084    6.7843  10.002    8.7718  6.7827    10.703  89.357  32.030  85.061  34.153  4.295959       46.82222 
1 1 1 -4  -29 4  o 198.833 28.112  52.887    13.119  48.660    14.327  74.822    32.639  187.382 32.868  200.951 61.517  -13.56848      69.74712 
1 1 1 -4  -29 5  o 172.302 21.978  38.351    8.9344  31.759    10.907  51.795    15.576  151.938 30.791  192.080 34.873  -40.14194      46.52084 
1 1 1 -4  -29 6  o 75.802  33.078  0.5831    11.415  0.0000    0.0000  0.5831    11.415  ?       ?       75.802  33.078  0.000000       33.07788 
1 1 1 -4  -29 7  o 89.419  32.281  9.8001    8.9286  8.4119    13.223  10.964    12.105  93.672  37.838  96.919  37.074  -3.246315      52.97351 
1 1 1 -4  -29 8  o 184.141 27.510  44.985    11.855  37.857    14.573  58.937    20.387  162.337 37.878  198.875 43.660  -36.53825      57.80105 
1 1 1 -4  -29 9  o 219.291 22.735  61.789    11.862  59.175    13.878  68.877    22.853  211.456 27.862  213.821 45.659  -2.365189      53.48875 
1 1 1 -4  -29 10 o 91.876  36.407  8.4913    12.004  8.4913    12.004  0.0000    0.0000  91.876  36.407  ?       ?       0.000000       36.40702 
1 1 1 -4  -29 11 o 142.646 29.949  27.679    9.9848  26.092    11.388  32.959    20.766  136.160 34.582  145.500 49.471  -9.339737      60.35984 
1 1 1 -4  -29 12 o 107.774 32.600  15.951    9.2030  18.996    10.312  4.0355    20.399  116.615 34.328  100.580 44.046  16.03499       55.84338 
1 1 1 -4  -29 13 o 242.101 37.196  82.183    21.046  0.0000    0.0000  82.183    21.046  ?       ?       242.101 37.196  0.000000       37.19553 
1 1 1 -4  -29 14 o 145.657 31.960  29.281    10.929  28.413    13.814  30.734    17.871  139.631 39.317  142.064 45.809  -2.433136      60.36768 
1 1 1 -4  -29 15 o 301.755 24.779  117.902   17.893  101.489   25.617  133.540   25.004  264.733 41.439  312.687 33.651  -47.95383      53.38140 
1 1 1 -4  -29 16 o 134.021 41.163  26.551    14.599  26.551    14.599  0.0000    0.0000  134.021 41.163  ?       ?       0.000000       41.16288 
1 1 1 -4  -29 17 o 240.157 28.354  76.713    16.123  78.352    19.767  73.455    27.870  236.697 35.700  209.895 54.518  26.80182       65.16655 
1 1 1 -4  -29 18 o 290.352 22.592  108.354   15.712  99.488    22.682  116.532   21.785  266.076 36.252  293.342 31.241  -27.26627      47.85653 
1 1 1 -4  -29 19 o 170.793 48.761  47.177    21.099  0.0000    0.0000  47.177    21.099  ?       ?       170.793 48.761  0.000000       48.76086 
1 1 1 -4  -29 20 o 316.366 27.243  132.854   20.606  124.519   25.745  147.713   34.372  295.615 36.872  307.291 47.892  -11.67627      60.44173 
1 1 1 -4  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -28 1  o 92.216  28.247  11.396    6.8805  18.422    9.4127  3.3345    10.083  114.750 32.505  76.824  32.228  37.92590       45.77368 
1 1 1 -4  -28 2  o 138.328 26.420  25.549    8.5016  18.192    11.364  34.898    12.811  113.785 36.515  157.429 34.649  -43.64394      50.33797 
1 1 1 -4  -28 3  o 299.959 21.285  114.316   15.314  114.316   15.314  0.0000    0.0000  299.959 21.285  ?       ?       0.000000       21.28495 
1 1 1 -4  -28 4  o 78.390  29.609  6.5340    7.6610  7.7333    9.6076  4.4400    12.695  85.699  32.967  86.005  36.127  -0.3055267     48.90727 
1 1 1 -4  -28 5  o 155.542 39.082  34.808    14.656  0.0000    0.0000  34.808    14.656  ?       ?       155.542 39.082  0.000000       39.08195 
1 1 1 -4  -28 6  o 86.407  31.637  8.6834    8.6176  8.8306    13.177  8.5734    11.392  95.206  38.007  91.350  35.687  3.856155       52.13585 
1 1 1 -4  -28 7  o 75.590  28.514  5.9501    7.0991  -3.8949   8.8795  23.391    11.818  61.039  27.716  128.958 36.386  -67.91887      45.74003 
1 1 1 -4  -28 8  o 92.902  33.668  10.384    9.7237  3.7912    11.310  29.069    19.040  81.862  34.223  140.110 47.374  -58.24776      58.44211 
1 1 1 -4  -28 9  o 86.534  33.192  7.8037    9.7199  7.8037    9.7199  0.0000    0.0000  86.534  33.192  ?       ?       0.000000       33.19163 
1 1 1 -4  -28 10 o 86.189  32.667  7.9597    9.3435  8.6667    10.661  5.6168    19.406  90.490  34.747  102.175 43.852  -11.68508      55.95005 
1 1 1 -4  -28 11 o 221.257 27.157  63.821    14.203  59.467    17.357  72.646    24.708  208.033 35.853  220.604 47.778  -12.57082      59.73416 
1 1 1 -4  -28 12 o 89.484  40.435  -3.8459   18.624  0.0000    0.0000  -3.8459   18.624  ?       ?       89.484  40.435  0.000000       40.43465 
1 1 1 -4  -28 13 o 156.301 37.162  34.342    13.817  28.270    16.454  48.862    25.444  139.314 43.848  174.620 54.464  -35.30559      69.92153 
1 1 1 -4  -28 14 o 130.572 32.879  23.468    10.357  29.370    13.296  14.363    16.514  143.987 37.783  110.828 43.062  33.15830       57.28772 
1 1 1 -4  -28 15 o 100.251 46.120  -6.8884   25.662  -6.8884   25.662  0.0000    0.0000  100.251 46.120  ?       ?       0.000000       46.11969 
1 1 1 -4  -28 16 o 185.617 32.918  46.933    14.211  32.919    18.621  66.481    21.992  147.711 46.667  212.728 44.265  -65.01662      64.32084 
1 1 1 -4  -28 17 o 131.517 35.439  24.349    11.504  18.513    14.686  33.619    18.508  116.579 41.482  148.797 46.457  -32.21785      62.28214 
1 1 1 -4  -28 18 o 245.749 34.453  82.873    19.880  0.0000    0.0000  82.873    19.880  ?       ?       245.749 34.453  0.000000       34.45343 
1 1 1 -4  -28 19 o 81.563  33.473  4.9721    10.546  -0.1365   13.498  12.978    16.898  80.631  35.552  107.473 42.995  -26.84155      55.78980 
1 1 1 -4  -28 20 o 165.273 32.091  37.637    12.343  27.055    14.570  64.528    23.228  135.192 41.046  203.535 48.046  -68.34386      63.19176 
1 1 1 -4  -28 21 o 161.730 32.760  36.400    12.353  30.777    16.011  44.668    19.415  142.347 42.987  169.045 46.244  -26.69757      63.13803 
1 1 1 -4  -28 22 o 118.834 40.306  20.508    13.783  20.508    13.783  0.0000    0.0000  118.834 40.306  ?       ?       0.000000       40.30566 
1 1 1 -4  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -27 1  o 164.579 20.792  34.563    8.0774  35.071    10.427  33.800    12.773  162.673 27.532  155.719 34.846  6.954376       44.41028 
1 1 1 -4  -27 2  o 71.451  30.695  0.9626    9.5248  0.9626    9.5248  0.0000    0.0000  71.451  30.695  ?       ?       0.000000       30.69504 
1 1 1 -4  -27 3  o 80.464  26.517  8.1220    5.9718  10.472    7.4842  4.0036    9.9075  90.324  29.682  78.613  32.372  11.71082       43.91999 
1 1 1 -4  -27 4  o 74.377  30.725  3.2070    8.9623  -10.5393  12.918  15.963    12.444  67.190  31.517  110.291 38.269  -43.10092      49.57623 
1 1 1 -4  -27 5  o 100.432 33.647  13.022    9.6058  25.599    14.933  4.1442    12.546  134.407 41.692  86.133  36.029  48.27474       55.10320 
1 1 1 -4  -27 6  o 174.690 20.885  38.635    8.6337  41.582    11.216  34.347    13.526  178.771 26.812  157.691 36.284  21.07915       45.11580 
1 1 1 -4  -27 7  o 244.392 20.384  74.955    11.918  67.373    14.256  92.546    21.716  228.758 26.291  262.600 35.134  -33.84222      43.88169 
1 1 1 -4  -27 8  o 65.903  29.874  -4.4240   10.263  -4.4240   10.263  0.0000    0.0000  65.903  29.874  ?       ?       0.000000       29.87422 
1 1 1 -4  -27 9  o 238.815 24.949  72.792    14.172  67.820    17.457  82.404    24.273  226.030 32.961  242.348 43.064  -16.31830      54.22992 
1 1 1 -4  -27 10 o 274.460 20.421  94.279    13.434  94.952    16.127  92.753    24.282  273.226 24.716  259.926 39.974  13.29984       46.99780 
1 1 1 -4  -27 11 o 151.290 49.261  33.264    20.637  0.0000    0.0000  33.264    20.637  ?       ?       151.290 49.261  0.000000       49.26136 
1 1 1 -4  -27 12 o 120.508 36.167  19.707    11.359  25.207    14.093  9.5086    19.191  134.598 40.259  108.829 44.959  25.76914       60.34941 
1 1 1 -4  -27 13 o 126.347 35.773  21.827    11.403  21.902    13.905  21.672    19.925  126.409 40.374  129.208 47.966  -2.798698      62.69618 
1 1 1 -4  -27 14 o 147.917 42.272  31.082    15.850  31.082    15.850  0.0000    0.0000  147.917 42.272  ?       ?       0.000000       42.27245 
1 1 1 -4  -27 15 o 137.567 31.623  25.509    10.282  12.512    12.921  47.955    16.980  103.619 38.595  185.680 39.115  -82.06042      54.95071 
1 1 1 -4  -27 16 o 83.110  33.794  5.0330    10.628  18.528    15.873  -5.9333   14.309  119.379 43.049  76.788  34.990  42.59139       55.47550 
1 1 1 -4  -27 17 o 163.170 48.777  39.988    20.692  0.0000    0.0000  39.988    20.692  ?       ?       163.170 48.777  0.000000       48.77674 
1 1 1 -4  -27 18 o 170.324 29.700  38.585    11.769  26.504    13.737  71.909    22.815  136.731 39.443  223.393 43.870  -86.66139      58.99415 
1 1 1 -4  -27 19 o 77.270  33.287  1.1900    11.260  -1.5250   15.066  4.6262    16.949  83.638  37.183  96.150  41.118  -12.51183      55.43745 
1 1 1 -4  -27 20 o 83.310  35.350  3.1744    12.356  -7.0738   15.701  19.846    20.026  78.532  36.109  123.210 47.543  -44.67850      59.70039 
1 1 1 -4  -27 21 o 129.236 39.041  24.025    13.205  24.025    13.205  0.0000    0.0000  129.236 39.041  ?       ?       0.000000       39.04110 
1 1 1 -4  -27 22 o 72.318  32.475  -2.6464   11.802  7.4587    14.354  -23.7268  20.732  94.104  38.880  76.626  37.019  17.47781       53.68457 
1 1 1 -4  -27 23 o 153.133 30.890  32.247    11.026  31.950    13.749  32.783    18.456  147.942 38.223  144.846 46.538  3.095276       60.22293 
1 1 1 -4  -27 24 o 128.292 49.665  24.590    21.906  0.0000    0.0000  24.590    21.906  ?       ?       128.292 49.665  0.000000       49.66502 
1 1 1 -4  -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -26 1  o 175.781 20.079  39.015    8.3682  39.015    8.3682  0.0000    0.0000  175.781 20.079  ?       ?       0.000000       20.07856 
1 1 1 -4  -26 2  o 157.924 20.788  31.619    7.7334  31.882    9.9720  31.222    12.250  155.954 27.489  151.273 34.330  4.681473       43.97994 
1 1 1 -4  -26 3  o 175.695 22.616  39.259    9.3707  44.337    12.643  33.067    13.959  183.840 29.481  154.588 37.738  29.25267       47.88856 
1 1 1 -4  -26 4  o 337.221 36.825  151.998   29.494  0.0000    0.0000  151.998   29.494  ?       ?       337.221 36.825  0.000000       36.82518 
1 1 1 -4  -26 5  o 190.088 16.935  44.821    7.6906  51.032    9.9439  35.577    12.132  201.641 20.721  163.646 31.853  37.99513       37.99986 
1 1 1 -4  -26 6  o 289.836 23.463  105.782   16.277  97.539    20.674  119.224   26.402  273.540 31.904  298.792 37.419  -25.25208      49.17344 
1 1 1 -4  -26 7  o 92.683  35.067  8.9126    10.756  8.9126    10.756  0.0000    0.0000  92.683  35.067  ?       ?       0.000000       35.06694 
1 1 1 -4  -26 8  o 226.816 21.003  64.362    11.370  67.112    13.585  57.932    20.775  230.075 24.852  203.991 43.512  26.08423       50.10872 
1 1 1 -4  -26 9  o 290.854 24.642  106.724   17.140  107.736   21.811  105.090   27.718  288.164 31.884  277.239 42.787  10.92444       53.36045 
1 1 1 -4  -26 10 o 157.357 47.972  35.107    19.875  0.0000    0.0000  35.107    19.875  ?       ?       157.357 47.972  0.000000       47.97166 
1 1 1 -4  -26 11 o 267.528 22.081  89.598    14.135  82.103    16.737  108.237   26.395  253.388 27.816  283.819 39.597  -30.43056      48.39077 
1 1 1 -4  -26 12 o 430.440 29.236  236.687   30.201  257.876   40.833  211.095   44.875  440.396 38.801  387.975 49.001  52.42090       62.50293 
1 1 1 -4  -26 13 o 177.588 36.264  42.471    15.022  42.471    15.022  0.0000    0.0000  177.588 36.264  ?       ?       0.000000       36.26419 
1 1 1 -4  -26 14 o 289.985 25.856  106.664   17.912  103.031   23.496  111.705   27.677  279.074 35.689  286.802 41.149  -7.728394      54.46924 
1 1 1 -4  -26 15 o 134.883 36.254  24.727    12.058  35.327    15.610  9.0446    18.986  159.601 40.464  108.797 44.809  50.80389       60.37512 
1 1 1 -4  -26 16 o 185.087 42.640  48.019    18.661  0.0000    0.0000  48.019    18.661  ?       ?       185.087 42.640  0.000000       42.64025 
1 1 1 -4  -26 17 o 292.549 29.201  110.509   20.349  72.566    39.937  123.814   23.649  206.788 68.592  307.608 32.327  -100.8204      75.82764 
1 1 1 -4  -26 18 o 154.200 36.476  32.643    13.365  36.925    16.991  25.695    21.645  161.122 42.915  137.620 50.178  23.50247       66.02708 
1 1 1 -4  -26 19 o 318.310 19.744  126.510   15.098  113.963   19.029  147.834   24.806  297.964 26.736  336.402 30.888  -38.43869      40.85224 
1 1 1 -4  -26 20 o 387.356 30.159  195.763   27.981  195.763   27.981  0.0000    0.0000  387.356 30.159  ?       ?       0.000000       30.15855 
1 1 1 -4  -26 21 o 337.927 21.759  144.167   17.657  128.377   23.979  162.872   26.099  310.668 32.448  351.506 31.074  -40.83804      44.92746 
1 1 1 -4  -26 22 o 259.342 22.037  85.467    13.667  84.376    17.326  87.263    22.237  253.281 28.849  250.541 37.950  2.740372       47.66999 
1 1 1 -4  -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -26 24 o 255.899 28.936  87.162    17.564  75.677    22.896  103.584   27.378  225.722 43.593  263.793 44.576  -38.07130      62.34869 
1 1 1 -4  -26 25 o 166.702 27.829  37.319    10.805  44.477    14.810  29.173    15.800  176.763 35.931  138.552 42.870  38.21109       55.93671 
1 1 1 -4  -26 26 o 150.560 40.101  34.067    14.836  34.067    14.836  0.0000    0.0000  150.560 40.101  ?       ?       0.000000       40.10103 
1 1 1 -4  -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -25 1  o 111.691 19.728  15.885    5.1252  20.509    6.3664  7.3691    8.6398  126.718 21.583  84.127  31.515  42.59099       38.19716 
1 1 1 -4  -25 2  o 243.773 19.469  73.946    11.363  76.115    14.998  71.024    17.409  244.657 25.779  233.283 31.732  11.37405       40.88368 
1 1 1 -4  -25 3  o 101.157 31.762  13.151    8.6386  0.0000    0.0000  13.151    8.6386  ?       ?       101.157 31.762  0.000000       31.76217 
1 1 1 -4  -25 4  o 87.824  26.526  9.8233    6.0961  9.3082    8.0718  10.507    9.3007  88.805  30.820  94.329  33.061  -5.523300      45.19870 
1 1 1 -4  -25 5  o 220.202 13.681  59.385    7.2374  53.938    9.5298  66.808    11.125  208.364 19.159  231.763 20.080  -23.39882      27.75377 
1 1 1 -4  -25 6  o 181.273 26.871  42.045    11.404  42.045    11.404  0.0000    0.0000  181.273 26.871  ?       ?       0.000000       26.87146 
1 1 1 -4  -25 7  o 391.561 25.731  192.557   24.190  180.315   31.886  209.156   37.128  372.111 35.940  398.370 39.108  -26.25897      53.11396 
1 1 1 -4  -25 8  o 426.666 21.904  226.009   22.487  211.517   29.358  246.579   34.979  407.800 30.031  437.918 33.335  -30.11789      44.86729 
1 1 1 -4  -25 9  f 115.986 43.245  15.109    16.230  0.0000    0.0000  15.109    16.230  ?       ?       115.986 43.245  0.000000       43.24527 
1 1 1 -4  -25 10 o 102.349 38.798  10.788    13.181  32.450    22.405  -0.6783   16.301  153.983 51.383  90.518  39.513  63.46516       64.81923 
1 1 1 -4  -25 11 o 573.488 22.210  408.046   30.693  392.601   42.120  425.532   44.817  554.931 31.570  577.087 32.296  -22.15625      45.16294 
1 1 1 -4  -25 12 o 247.291 31.939  78.924    18.623  78.924    18.623  0.0000    0.0000  247.291 31.939  ?       ?       0.000000       31.93887 
1 1 1 -4  -25 13 o 98.953  35.778  11.092    10.973  5.1554    14.969  17.988    16.133  95.671  39.632  121.482 43.450  -25.81038      58.80962 
1 1 1 -4  -25 14 o 96.314  34.514  10.613    10.184  9.0704    12.427  13.767    17.773  97.093  37.456  115.581 44.738  -18.48766      58.34701 
1 1 1 -4  -25 15 o 158.250 33.593  33.226    12.437  37.227    15.461  25.889    20.935  165.459 39.293  140.491 49.572  24.96716       63.25644 
1 1 1 -4  -25 16 f 354.442 29.113  160.164   24.693  162.144   33.617  157.844   36.390  348.079 40.776  339.431 45.556  8.647827       61.13932 
1 1 1 -4  -25 17 o 191.267 24.270  46.399    10.955  43.887    14.012  50.349    17.571  182.352 33.044  192.612 39.122  -10.26013      51.20958 
1 1 1 -4  -25 18 o 202.402 26.903  52.511    12.821  42.977    15.273  75.262    23.593  178.476 36.672  233.332 43.482  -54.85619      56.88158 
1 1 1 -4  -25 19 o 403.656 34.831  213.979   33.612  213.979   33.612  0.0000    0.0000  403.656 34.831  ?       ?       0.000000       34.83064 
1 1 1 -4  -25 20 o 230.526 22.852  67.122    12.551  74.502    16.116  55.745    20.010  240.244 28.330  199.276 42.865  40.96770       51.38077 
1 1 1 -4  -25 21 o 130.947 33.715  23.309    10.722  30.096    12.960  8.5880    19.087  147.822 36.529  107.267 44.621  40.55510       57.66627 
1 1 1 -4  -25 22 o 73.189  33.568  -6.8265   13.453  0.0000    0.0000  -6.8265   13.453  ?       ?       73.189  33.568  0.000000       33.56789 
1 1 1 -4  -25 23 o 163.273 33.613  36.393    12.808  34.088    17.036  39.390    19.425  152.661 43.889  162.303 46.928  -9.641449      64.25288 
1 1 1 -4  -25 24 o 116.798 33.762  18.832    10.056  18.347    14.260  19.312    14.182  116.347 40.924  118.473 40.866  -2.125847      57.83463 
1 1 1 -4  -25 25 o 124.933 56.707  7.5904    37.127  7.5904    37.127  0.0000    0.0000  124.933 56.707  ?       ?       0.000000       56.70697 
1 1 1 -4  -25 26 o 82.255  32.655  6.4385    9.6744  18.413    16.042  -0.4057   12.128  115.688 43.022  76.208  33.646  39.47972       54.61628 
1 1 1 -4  -25 27 o 111.128 33.679  17.450    9.8157  30.763    16.198  9.7230    12.339  141.162 43.359  93.813  36.994  47.34859       56.99648 
1 1 1 -4  -25 28 o 149.513 46.861  36.469    18.812  0.0000    0.0000  36.469    18.812  ?       ?       149.513 46.861  0.000000       46.86089 
1 1 1 -4  -25 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -25 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -24 1  o 90.596  22.759  10.589    4.9708  6.0893    6.1807  18.830    8.3641  74.783  26.876  119.735 29.201  -44.95243      39.68634 
1 1 1 -4  -24 2  o 61.809  26.989  -1.0542   7.6096  0.0000    0.0000  -1.0542   7.6096  ?       ?       61.809  26.989  0.000000       26.98863 
1 1 1 -4  -24 3  o 250.034 16.141  76.796    9.6915  84.773    12.354  64.033    15.627  261.671 19.701  223.559 29.687  38.11148       35.62891 
1 1 1 -4  -24 4  o 166.491 16.462  34.228    6.5303  35.656    9.1100  32.719    9.3659  168.225 23.035  160.434 24.995  7.790329       33.99082 
1 1 1 -4  -24 5  o 536.239 43.387  380.041   55.690  380.041   55.690  0.0000    0.0000  536.239 43.387  ?       ?       0.000000       43.38707 
1 1 1 -4  -24 6  f 430.079 19.348  227.550   20.038  229.440   26.374  224.971   30.816  428.876 25.589  421.850 30.463  7.026520       39.78420 
1 1 1 -4  -24 7  o 462.910 20.857  264.181   23.250  252.887   32.403  276.168   33.379  447.840 30.145  468.385 29.671  -20.54495      42.29734 
1 1 1 -4  -24 8  o 176.954 29.199  40.107    12.039  0.0000    0.0000  40.107    12.039  ?       ?       176.954 29.199  0.000000       29.19863 
1 1 1 -4  -24 9  o 436.610 18.893  234.046   19.868  230.199   26.724  238.800   29.707  429.861 25.870  436.502 28.343  -6.641388      38.37466 
1 1 1 -4  -24 10 o 336.689 23.001  140.525   18.584  144.253   23.396  134.152   30.591  338.622 28.894  320.403 40.446  18.21893       49.70670 
1 1 1 -4  -24 11 o 101.790 36.890  11.439    11.674  10.652    14.124  13.136    20.742  104.713 40.049  120.966 47.882  -16.25282      62.42260 
1 1 1 -4  -24 12 o 95.417  37.748  7.3207    12.885  7.3207    12.885  0.0000    0.0000  95.417  37.748  ?       ?       0.000000       37.74789 
1 1 1 -4  -24 13 o 446.863 19.933  245.739   21.451  229.756   27.883  268.913   33.575  428.606 27.085  461.849 30.279  -33.24298      40.62539 
1 1 1 -4  -24 14 o 284.425 25.227  101.196   17.143  97.565    28.213  103.321   21.585  269.513 44.941  284.476 31.982  -14.96252      55.15925 
1 1 1 -4  -24 15 o 193.316 39.797  49.949    17.955  0.0000    0.0000  49.949    17.955  ?       ?       193.316 39.797  0.000000       39.79745 
1 1 1 -4  -24 16 o 177.137 28.912  40.327    11.938  29.113    14.264  66.551    21.813  147.107 39.384  222.335 42.180  -75.22807      57.70805 
1 1 1 -4  -24 17 o 318.001 27.187  127.600   20.673  104.779   25.137  175.283   36.335  282.297 37.835  362.696 42.289  -80.39902      56.74368 
1 1 1 -4  -24 18 f 173.351 38.568  40.560    15.725  40.560    15.725  0.0000    0.0000  173.351 38.568  ?       ?       0.000000       38.56764 
1 1 1 -4  -24 19 o 322.676 23.188  130.267   17.943  130.501   21.904  129.789   31.285  320.052 28.651  309.469 43.036  10.58331       51.70064 
1 1 1 -4  -24 20 o 140.130 29.301  25.789    9.5933  11.361    12.747  44.635    14.569  102.113 38.274  183.321 34.174  -81.20869      51.31087 
1 1 1 -4  -24 21 o 206.437 44.701  59.903    21.632  0.0000    0.0000  59.903    21.632  ?       ?       206.437 44.701  0.000000       44.70087 
1 1 1 -4  -24 22 o 81.938  33.008  4.9981    10.033  7.7315    15.120  2.8480    13.410  98.971  40.284  86.945  36.856  12.02580       54.60000 
1 1 1 -4  -24 23 o 327.945 23.643  136.068   18.594  119.801   22.743  168.859   32.290  302.228 31.637  352.826 38.534  -50.59738      49.85766 
1 1 1 -4  -24 24 o 183.085 24.586  43.162    10.593  45.561    14.637  40.523    15.350  183.100 34.373  170.245 38.279  12.85571       51.44658 
1 1 1 -4  -24 25 o 124.521 43.030  21.592    15.727  21.592    15.727  0.0000    0.0000  124.521 43.030  ?       ?       0.000000       43.03018 
1 1 1 -4  -24 26 o 150.318 44.974  34.124    17.586  34.462    17.964  26.357    86.132  150.738 45.536  158.575 76.319  -7.837173      88.87160 
1 1 1 -4  -24 27 o 126.114 31.926  22.184    9.7279  18.629    14.721  24.939    12.961  115.578 41.485  130.804 38.480  -15.22556      56.58385 
1 1 1 -4  -24 28 o 77.915  35.138  -2.5114   13.984  -4.2839   39.940  -2.2637   14.929  116.260 54.809  80.570  36.323  35.69027       65.75217 
1 1 1 -4  -24 29 o 130.955 36.369  25.248    11.907  27.023    16.534  23.337    17.161  131.345 44.145  123.607 44.737  7.737251       62.85046 
1 1 1 -4  -24 30 o 256.116 32.411  92.333    19.593  92.407    57.162  92.323    20.856  172.330 74.619  253.184 35.060  -80.85434      82.44564 
1 1 1 -4  -24 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -23 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -23 2  o 372.801 18.783  170.781   16.851  160.559   26.149  178.042   22.037  356.233 30.704  378.466 24.246  -22.23315      39.12277 
1 1 1 -4  -23 3  o 275.602 19.653  93.595    12.990  106.357   17.359  77.353    19.584  292.163 24.846  245.396 33.966  46.76733       42.08342 
1 1 1 -4  -23 4  o 322.199 19.478  127.613   15.081  127.613   15.081  0.0000    0.0000  322.199 19.478  ?       ?       0.000000       19.47813 
1 1 1 -4  -23 5  o 295.922 20.905  107.942   14.839  122.155   19.948  90.335    22.202  312.937 26.658  265.347 35.551  47.58948       44.43562 
1 1 1 -4  -23 6  o 219.113 16.282  58.821    8.5513  56.326    12.004  61.392    12.185  212.611 23.793  222.279 23.040  -9.667725      33.12043 
1 1 1 -4  -23 7  f 351.118 24.398  152.615   20.553  0.0000    0.0000  152.615   20.553  ?       ?       351.118 24.398  0.000000       24.39758 
1 1 1 -4  -23 8  o 190.848 21.913  45.250    9.9134  44.227    12.828  46.768    15.621  186.574 29.455  190.073 35.342  -3.499451      46.00662 
1 1 1 -4  -23 9  o 538.700 30.578  362.563   39.605  395.997   54.736  325.823   57.378  555.653 41.093  498.228 48.307  57.42538       63.42111 
1 1 1 -4  -23 10 o 380.211 19.738  177.282   18.055  184.174   23.610  167.575   28.021  385.550 25.509  364.937 32.132  20.61307       41.02640 
1 1 1 -4  -23 11 o 246.991 27.335  76.376    16.027  76.376    16.027  0.0000    0.0000  246.991 27.335  ?       ?       0.000000       27.33512 
1 1 1 -4  -23 12 o 617.780 34.872  481.620   51.800  477.919   70.766  485.892   76.028  602.857 49.045  604.182 52.648  -1.325684      71.95316 
1 1 1 -4  -23 13 o 252.510 22.848  79.006    13.778  72.812    16.698  92.220    24.388  240.293 29.395  266.891 39.001  -26.59770      48.83806 
1 1 1 -4  -23 14 o 147.128 48.166  27.989    19.716  0.0000    0.0000  27.989    19.716  ?       ?       147.128 48.166  0.000000       48.16562 
1 1 1 -4  -23 15 o 306.212 19.562  115.298   14.386  100.803   18.310  138.677   23.254  283.835 27.047  332.348 29.281  -48.51276      39.86146 
1 1 1 -4  -23 16 f 321.600 22.854  128.084   17.629  109.905   25.534  144.642   24.369  291.796 37.083  338.811 30.105  -47.01508      47.76445 
1 1 1 -4  -23 17 o 332.107 27.422  138.266   21.791  138.266   21.791  0.0000    0.0000  332.107 27.422  ?       ?       0.000000       27.42241 
1 1 1 -4  -23 18 o 130.520 30.899  22.268    9.5847  32.308    13.644  12.486    13.468  155.936 36.832  107.057 39.491  48.87862       54.00129 
1 1 1 -4  -23 19 o 253.277 21.875  79.819    13.245  54.169    20.061  99.642    17.635  199.756 42.880  281.431 26.259  -81.67494      50.28152 
1 1 1 -4  -23 20 o 312.926 42.890  131.542   31.551  0.0000    0.0000  131.542   31.551  ?       ?       312.926 42.890  0.000000       42.89030 
1 1 1 -4  -23 21 o 294.280 19.544  107.318   13.807  79.724    18.422  142.681   20.855  248.266 31.440  336.370 25.880  -88.10373      40.72101 
1 1 1 -4  -23 22 o 154.291 30.117  31.268    10.816  18.941    13.512  53.251    18.044  120.357 39.897  197.968 39.142  -77.61075      55.89115 
1 1 1 -4  -23 23 o 193.366 23.640  47.465    10.807  42.919    14.970  52.412    15.616  178.243 36.028  198.622 33.774  -20.37943      49.38330 
1 1 1 -4  -23 24 o 155.418 43.202  34.370    16.793  34.370    16.793  0.0000    0.0000  155.418 43.202  ?       ?       0.000000       43.20178 
1 1 1 -4  -23 25 f 68.736  30.021  -0.6202   9.4208  13.206    15.471  -8.7678   11.877  108.430 41.802  65.898  30.683  42.53204       51.85377 
1 1 1 -4  -23 26 o 196.872 22.225  49.416    10.379  27.832    14.420  72.620    14.951  139.408 40.469  236.547 26.643  -97.13896      48.45202 
1 1 1 -4  -23 27 f 155.655 48.158  37.474    19.938  0.0000    0.0000  37.474    19.938  ?       ?       155.655 48.158  0.000000       48.15798 
1 1 1 -4  -23 28 o 88.599  35.753  7.2822    11.793  18.255    15.863  -6.2722   17.631  115.469 42.811  83.167  38.249  32.30169       57.40896 
1 1 1 -4  -23 29 o 94.121  36.017  10.555    11.427  7.5421    15.735  13.918    16.622  95.526  40.178  107.021 42.699  -11.49498      58.63052 
1 1 1 -4  -23 30 o 174.650 34.205  43.569    13.906  43.569    13.906  0.0000    0.0000  174.650 34.205  ?       ?       0.000000       34.20487 
1 1 1 -4  -23 31 o 175.394 26.420  41.692    10.840  34.005    13.191  57.687    19.027  150.635 36.630  191.926 42.215  -41.29076      55.89090 
1 1 1 -4  -23 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -22 1  o 165.979 15.411  33.826    6.1048  33.962    7.5558  33.570    10.361  165.540 19.265  162.496 27.383  3.043732       33.48087 
1 1 1 -4  -22 2  o 359.602 18.567  158.357   16.065  164.230   19.798  147.036   27.488  364.995 22.578  340.866 33.849  24.12967       40.68771 
1 1 1 -4  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -22 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -22 5  o 244.897 13.897  73.044    8.1830  85.407    10.961  57.480    12.299  264.269 17.275  215.082 24.100  49.18700       29.65152 
1 1 1 -4  -22 6  o 199.122 34.391  50.755    15.935  0.0000    0.0000  50.755    15.935  ?       ?       199.122 34.391  0.000000       34.39147 
1 1 1 -4  -22 7  o 419.527 24.547  216.755   24.753  203.748   33.553  232.288   36.667  402.664 34.858  429.731 35.663  -27.06723      49.86895 
1 1 1 -4  -22 8  o 479.927 21.340  282.063   24.664  268.183   33.035  299.543   37.072  464.891 29.587  490.558 31.469  -25.66736      43.19320 
1 1 1 -4  -22 9  o 299.466 15.654  109.272   11.278  113.932   15.498  104.026   16.444  304.639 21.204  290.426 23.657  14.21384       31.76873 
1 1 1 -4  -22 10 o 217.662 28.865  59.435    14.794  59.435    14.794  0.0000    0.0000  217.662 28.865  ?       ?       0.000000       28.86454 
1 1 1 -4  -22 11 o 340.009 17.711  141.135   14.488  155.762   21.463  128.889   19.637  355.261 25.187  322.946 25.391  32.31482       35.76435 
1 1 1 -4  -22 12 o 361.419 17.502  159.408   15.226  171.074   20.671  145.574   22.511  372.976 23.069  342.608 27.445  30.36865       35.85257 
1 1 1 -4  -22 13 o 333.795 27.307  138.279   21.813  0.0000    0.0000  138.279   21.813  ?       ?       333.795 27.307  0.000000       27.30663 
1 1 1 -4  -22 14 o 288.873 25.987  103.572   17.930  73.237    23.024  150.318   28.581  237.144 41.739  345.038 34.785  -107.8943      54.33333 
1 1 1 -4  -22 15 o 394.295 25.792  192.411   24.417  179.304   33.083  208.095   36.189  375.744 36.947  404.746 37.460  -29.00198      52.61485 
1 1 1 -4  -22 16 o 332.051 25.559  136.773   20.332  136.773   20.332  0.0000    0.0000  332.051 25.559  ?       ?       0.000000       25.55889 
1 1 1 -4  -22 17 o 334.701 19.134  137.426   15.397  137.000   20.533  137.973   23.273  332.022 25.818  331.832 29.353  0.1895447      39.09183 
1 1 1 -4  -22 18 o 493.812 32.803  307.637   38.885  233.121   51.656  405.076   59.070  415.737 52.645  557.413 44.257  -141.6760      68.77662 
1 1 1 -4  -22 19 f 241.590 29.456  73.926    16.826  0.0000    0.0000  73.926    16.826  ?       ?       241.590 29.456  0.000000       29.45582 
1 1 1 -4  -22 20 o 185.165 32.832  44.497    14.140  39.893    43.456  45.043    14.954  178.004 69.655  185.642 34.639  -7.637726      77.79241 
1 1 1 -4  -22 21 o 278.553 19.879  95.961    13.281  99.046    18.100  92.362    19.548  280.207 27.093  268.899 30.658  11.30774       40.91415 
1 1 1 -4  -22 22 o 297.776 22.564  110.623   16.101  118.756   19.701  94.266    27.940  306.545 26.893  262.038 45.833  44.50708       53.14035 
1 1 1 -4  -22 23 o 282.107 35.483  104.668   23.633  104.668   23.633  0.0000    0.0000  282.107 35.483  ?       ?       0.000000       35.48318 
1 1 1 -4  -22 24 o 119.342 34.135  19.063    10.331  15.066    15.829  22.028    13.635  113.999 42.667  127.637 39.879  -13.63825      58.40178 
1 1 1 -4  -22 25 o 202.538 24.106  52.250    11.556  55.198    15.351  48.394    17.556  204.305 32.186  186.709 40.143  17.59630       51.45230 
1 1 1 -4  -22 26 o 306.314 32.566  124.049   23.715  0.0000    0.0000  124.049   23.715  ?       ?       306.314 32.566  0.000000       32.56645 
1 1 1 -4  -22 27 o 97.483  36.316  11.102    11.441  0.3947    14.042  32.247    19.732  83.712  36.605  146.912 48.191  -63.19957      60.51688 
1 1 1 -4  -22 28 o 105.544 36.429  14.810    11.270  24.721    15.009  1.9957    17.066  130.426 41.973  92.091  40.310  38.33423       58.19493 
1 1 1 -4  -22 29 f 112.425 38.822  17.665    12.800  17.665    12.800  0.0000    0.0000  112.425 38.822  ?       ?       0.000000       38.82156 
1 1 1 -4  -22 30 f 143.168 30.952  28.569    10.386  27.351    12.911  30.801    17.482  135.901 37.920  139.622 45.332  -3.720764      59.10080 
1 1 1 -4  -22 31 o 115.686 34.507  19.447    10.365  13.721    11.924  37.142    20.961  100.866 37.168  147.413 49.706  -46.54650      62.06574 
1 1 1 -4  -22 32 o 157.112 53.325  46.444    24.126  0.0000    0.0000  46.444    24.126  ?       ?       157.112 53.325  0.000000       53.32492 
1 1 1 -4  -22 33 o 98.959  36.250  13.788    11.316  10.895    13.436  20.846    20.986  94.834  38.200  116.178 47.395  -21.34473      60.87331 
1 1 1 -4  -21 1  o 625.650 28.206  484.430   42.495  484.818   53.617  483.776   69.687  621.201 35.904  611.632 47.567  9.569519       59.59659 
1 1 1 -4  -21 2  f 401.583 24.859  198.676   23.983  198.676   23.983  0.0000    0.0000  401.583 24.859  ?       ?       0.000000       24.85938 
1 1 1 -4  -21 3  o 298.297 20.346  109.037   14.565  107.508   19.618  110.915   21.741  294.258 27.950  298.104 30.645  -3.845947      41.47686 
1 1 1 -4  -21 4  o 486.930 27.351  292.259   32.023  306.270   44.061  276.572   46.622  494.230 37.201  467.263 41.769  26.96747       55.93315 
1 1 1 -4  -21 5  o 384.816 28.994  183.204   26.738  0.0000    0.0000  183.204   26.738  ?       ?       384.816 28.994  0.000000       28.99404 
1 1 1 -4  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -21 7  o 249.687 31.890  78.079    18.785  79.856    21.961  73.231    36.269  250.923 37.391  232.322 63.062  18.60089       73.31409 
1 1 1 -4  -21 8  o 282.539 17.580  97.371    11.932  117.172   17.758  81.070    16.112  308.747 24.012  255.930 26.457  52.81735       35.72906 
1 1 1 -4  -21 9  o 333.394 31.628  138.191   25.153  138.191   25.153  0.0000    0.0000  333.394 31.628  ?       ?       0.000000       31.62785 
1 1 1 -4  -21 10 o 412.162 20.592  207.438   20.426  196.600   26.346  223.770   32.340  399.428 27.488  424.848 31.760  -25.41998      42.00357 
1 1 1 -4  -21 11 o 118.116 30.952  17.818    8.9309  19.941    11.904  15.085    13.509  125.471 36.867  114.953 39.872  10.51756       54.30488 
1 1 1 -4  -21 12 o 268.758 35.790  91.121    22.646  0.0000    0.0000  91.121    22.646  ?       ?       268.758 35.790  0.000000       35.79044 
1 1 1 -4  -21 13 o 341.562 22.306  143.043   18.293  154.908   23.212  123.595   29.718  354.156 27.360  311.813 40.428  42.34305       48.81598 
1 1 1 -4  -21 14 o 568.713 22.055  395.632   30.225  372.939   41.309  421.779   44.341  548.468 31.327  583.242 31.608  -34.77405      44.50246 
1 1 1 -4  -21 15 o 671.813 36.250  564.728   58.577  564.728   58.577  0.0000    0.0000  671.813 36.250  ?       ?       0.000000       36.25029 
1 1 1 -4  -21 16 o 617.740 28.442  471.845   42.304  456.913   54.983  493.510   66.227  602.291 38.007  621.360 44.442  -19.06903      58.47737 
1 1 1 -4  -21 17 o 329.389 26.158  134.421   20.630  116.436   25.712  166.923   34.566  302.976 35.846  361.318 40.312  -58.34201      53.94390 
1 1 1 -4  -21 18 o 615.340 32.677  474.019   48.370  436.210   90.943  488.935   57.119  557.436 69.051  620.872 38.293  -63.43652      78.95838 
1 1 1 -4  -21 19 f 158.619 44.001  33.478    17.440  0.0000    0.0000  33.478    17.440  ?       ?       158.619 44.001  0.000000       44.00089 
1 1 1 -4  -21 20 o 346.098 19.074  147.037   15.876  167.735   21.567  122.555   23.455  367.824 24.425  311.290 31.650  56.53476       39.97889 
1 1 1 -4  -21 21 o 89.845  34.014  7.7701    10.123  2.4422    12.463  18.101    17.355  85.373  35.824  124.596 45.003  -39.22309      57.52037 
1 1 1 -4  -21 22 o 130.554 41.604  22.241    14.772  22.241    14.772  0.0000    0.0000  130.554 41.604  ?       ?       0.000000       41.60406 
1 1 1 -4  -21 23 o 116.154 34.650  17.658    10.450  34.684    15.027  1.7077    14.544  160.140 39.191  89.296  38.136  70.84376       54.68314 
1 1 1 -4  -21 24 o 174.323 26.036  38.894    10.622  34.511    13.883  45.083    16.498  159.928 36.731  182.419 38.663  -22.49135      53.32863 
1 1 1 -4  -21 25 o 223.678 36.086  66.808    18.824  0.0000    0.0000  66.808    18.824  ?       ?       223.678 36.086  0.000000       36.08572 
1 1 1 -4  -21 26 o 205.305 25.391  53.967    12.317  55.426    14.658  50.460    22.721  205.643 30.443  184.791 49.809  20.85234       58.37528 
1 1 1 -4  -21 27 f 224.244 25.521  64.630    13.571  43.366    18.934  87.098    19.462  172.502 45.000  256.448 32.139  -83.94604      55.29823 
1 1 1 -4  -21 28 o 216.126 38.065  65.102    19.136  65.102    19.136  0.0000    0.0000  216.126 38.065  ?       ?       0.000000       38.06519 
1 1 1 -4  -21 29 o 120.564 33.051  20.239    9.9055  8.6291    12.100  43.824    17.246  92.366  36.568  172.397 41.861  -80.03088      55.58390 
1 1 1 -4  -21 30 o 156.643 28.850  33.311    10.508  31.488    12.225  38.468    20.563  148.694 34.693  153.936 49.089  -5.241058      60.11104 
1 1 1 -4  -21 31 o 78.966  37.495  -14.1091  19.336  0.0000    0.0000  -14.1091  19.336  ?       ?       78.966  37.495  0.000000       37.49516 
1 1 1 -4  -21 32 o 231.929 29.811  74.111    16.307  82.238    20.605  60.491    26.676  236.721 37.286  179.822 55.716  56.89821       67.04085 
1 1 1 -4  -21 33 o 57.151  27.005  -8.2736   9.7994  -12.1846  11.876  0.0684    17.345  60.013  28.741  85.999  38.925  -25.98549      48.38570 
1 1 1 -4  -20 1  o 532.285 39.604  355.860   50.529  355.860   50.529  0.0000    0.0000  532.285 39.604  ?       ?       0.000000       39.60390 
1 1 1 -4  -20 2  o 667.724 26.243  546.812   42.223  578.486   59.250  514.131   60.186  682.080 36.110  641.322 39.057  40.75751       53.19174 
1 1 1 -4  -20 3  f 408.203 18.559  202.933   18.242  189.962   24.319  219.622   27.584  393.294 25.754  422.605 27.180  -29.31183      37.44321 
1 1 1 -4  -20 4  o 117.803 35.211  17.374    10.783  0.0000    0.0000  17.374    10.783  ?       ?       117.803 35.211  0.000000       35.21117 
1 1 1 -4  -20 5  o 248.899 24.933  76.373    14.781  59.933    24.876  85.344    18.377  214.085 49.168  262.207 29.544  -48.12195      57.36110 
1 1 1 -4  -20 6  o 368.725 17.573  165.407   15.598  193.996   22.598  139.391   21.557  398.195 23.613  336.615 26.746  61.58014       35.67759 
1 1 1 -4  -20 7  o 527.151 24.832  339.876   31.514  350.068   48.280  332.310   41.599  530.464 37.950  518.510 33.409  11.95416       50.56015 
1 1 1 -4  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -20 10 o 138.289 26.377  24.128    8.4849  34.899    12.654  15.331    11.437  165.669 32.800  112.938 36.665  52.73093       49.19493 
1 1 1 -4  -20 11 o 992.841 59.764  1271.31   142.588 0.0000    0.0000  1271.31   142.588 ?       ?       992.841 59.764  0.000000       59.76391 
1 1 1 -4  -20 12 o 500.299 21.312  305.250   25.682  328.362   38.333  286.425   34.595  516.081 30.908  482.223 29.862  33.85825       42.97696 
1 1 1 -4  -20 13 o 97.861  31.619  11.477    8.5114  13.030    11.935  9.8695    12.141  107.715 37.472  100.692 37.431  7.023666       52.96409 
1 1 1 -4  -20 14 o 351.845 22.260  151.510   18.812  153.145   22.084  147.188   35.912  352.846 26.109  339.802 44.871  13.04358       51.91463 
1 1 1 -4  -20 15 o 325.921 26.187  130.887   20.432  130.887   20.432  0.0000    0.0000  325.921 26.187  ?       ?       0.000000       26.18736 
1 1 1 -4  -20 16 o 535.647 24.868  351.901   32.072  333.700   44.807  371.022   45.925  517.068 36.121  545.859 35.034  -28.79083      50.32026 
1 1 1 -4  -20 17 f 457.524 25.535  257.469   28.093  207.270   42.528  296.335   37.420  402.664 44.488  488.463 31.907  -85.79892      54.74670 
1 1 1 -4  -20 18 o 504.295 40.478  322.213   48.868  0.0000    0.0000  322.213   48.868  ?       ?       504.295 40.478  0.000000       40.47779 
1 1 1 -4  -20 19 o 631.819 24.373  491.053   37.108  491.483   49.759  490.515   55.698  627.268 32.974  623.844 37.150  3.423584       49.67243 
1 1 1 -4  -20 20 o 513.150 26.199  325.839   32.349  324.485   40.649  328.179   53.424  508.281 33.309  503.734 44.383  4.546265       55.49162 
1 1 1 -4  -20 21 o 167.564 40.365  37.236    16.134  37.236    16.134  0.0000    0.0000  167.564 40.365  ?       ?       0.000000       40.36523 
1 1 1 -4  -20 22 o 103.974 34.169  13.278    9.9182  7.6202    14.456  18.310    13.633  99.811  39.821  121.016 40.073  -21.20551      56.49443 
1 1 1 -4  -20 23 o 245.960 23.032  75.406    13.517  48.333    20.168  97.486    18.214  188.156 45.005  278.188 27.478  -90.03204      52.73017 
1 1 1 -4  -20 24 o 208.719 36.170  57.461    17.566  0.0000    0.0000  57.461    17.566  ?       ?       208.719 36.170  0.000000       36.16965 
1 1 1 -4  -20 25 o 331.777 21.805  137.193   17.368  138.903   20.760  133.204   31.707  331.594 26.144  313.312 43.055  18.28134       50.37107 
1 1 1 -4  -20 26 o 118.040 32.902  18.613    9.7259  15.412    12.228  24.125    16.046  110.410 37.952  133.144 43.444  -22.73365      57.68635 
1 1 1 -4  -20 27 f 251.969 24.859  80.842    14.925  84.722    21.097  76.954    21.118  251.376 35.771  237.896 38.052  13.47945       52.22513 
1 1 1 -4  -20 28 o 143.637 40.182  29.278    14.478  29.278    14.478  0.0000    0.0000  143.637 40.182  ?       ?       0.000000       40.18245 
1 1 1 -4  -20 29 o 248.296 22.915  78.738    13.581  66.782    15.790  112.731   26.625  224.291 29.905  282.950 40.099  -58.65852      50.02212 
1 1 1 -4  -20 30 o 148.266 29.793  29.919    10.294  28.606    11.831  34.012    20.885  142.229 34.754  146.648 49.616  -4.419037      60.57702 
1 1 1 -4  -20 31 o 94.296  41.301  3.8849    17.942  38.881    52.014  -0.8414   19.115  147.933 67.136  91.023  41.062  56.90943       78.69799 
1 1 1 -4  -20 32 o 173.865 29.370  41.560    11.889  36.944    15.420  48.327    18.670  155.135 40.680  174.783 44.219  -19.64810      60.08436 
1 1 1 -4  -20 33 o 110.101 34.575  17.858    10.236  26.824    13.011  3.2925    16.583  131.703 38.501  88.730  39.251  42.97208       54.98190 
1 1 1 -4  -20 34 o 147.127 40.549  34.618    14.864  34.618    14.864  0.0000    0.0000  147.127 40.549  ?       ?       0.000000       40.54898 
1 1 1 -4  -19 1  o 511.940 23.842  320.288   29.387  322.678   36.905  316.146   48.580  512.039 29.985  502.937 40.348  9.102478       50.27000 
1 1 1 -4  -19 2  o 119.149 21.843  17.810    6.0517  18.413    8.1035  17.050    9.0997  120.305 28.365  115.971 31.632  4.333336       42.48766 
1 1 1 -4  -19 3  o 858.847 42.941  919.775   88.755  916.942   176.620 920.732   102.658 813.729 91.487  854.492 49.981  -40.76263      104.2496 
1 1 1 -4  -19 4  o 1050.37 80.415  1477.00   202.371 0.0000    0.0000  1477.00   202.371 ?       ?       1050.37 80.415  0.000000       80.41531 
1 1 1 -4  -19 5  o 543.356 23.654  360.206   30.955  375.623   42.624  342.999   45.029  552.451 32.096  526.653 35.625  25.79761       47.95092 
1 1 1 -4  -19 6  o 323.419 17.502  127.235   13.615  117.281   17.628  141.952   21.435  309.448 23.778  340.104 26.310  -30.65579      35.46257 
1 1 1 -4  -19 7  o 450.610 23.880  247.949   25.886  247.949   25.886  0.0000    0.0000  450.610 23.880  ?       ?       0.000000       23.88005 
1 1 1 -4  -19 8  o 221.495 21.885  60.228    11.550  70.527    15.903  48.731    16.803  238.665 28.140  195.841 36.892  42.82420       46.39936 
1 1 1 -4  -19 9  o 172.378 24.470  36.903    9.8976  37.094    13.620  36.690    14.408  170.843 34.215  169.504 36.303  1.338882       49.88544 
1 1 1 -4  -19 10 o 124.286 41.157  18.335    14.380  0.0000    0.0000  18.335    14.380  ?       ?       124.286 41.157  0.000000       41.15684 
1 1 1 -4  -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -19 12 o 218.664 20.957  58.653    10.928  51.495    13.733  71.011    18.046  203.236 28.794  238.495 32.160  -35.25926      43.16605 
1 1 1 -4  -19 13 o 747.032 32.539  686.914   58.544  728.019   80.713  641.279   85.045  763.073 43.999  712.603 49.746  50.47040       66.41206 
1 1 1 -4  -19 14 o 333.838 24.252  136.610   19.413  136.610   19.413  0.0000    0.0000  333.838 24.252  ?       ?       0.000000       24.25224 
1 1 1 -4  -19 15 o 559.836 25.000  383.407   33.704  366.955   47.306  400.368   48.033  543.716 36.245  568.476 35.170  -24.76019      50.50409 
1 1 1 -4  -19 16 o 559.474 34.675  388.019   46.605  298.714   63.174  494.663   69.035  480.733 55.447  625.947 46.004  -145.2146      72.04641 
1 1 1 -4  -19 17 o 417.910 34.609  217.410   34.605  0.0000    0.0000  217.410   34.605  ?       ?       417.910 34.609  0.000000       34.60854 
1 1 1 -4  -19 18 o 333.484 18.108  135.624   14.524  125.752   19.239  148.704   22.146  319.554 25.141  347.258 26.618  -27.70413      36.61387 
1 1 1 -4  -19 19 o 466.102 23.297  266.421   26.133  270.334   32.469  259.223   44.036  467.563 28.905  452.559 40.740  15.00360       49.95209 
1 1 1 -4  -19 20 f 607.678 33.855  461.296   49.471  461.296   49.471  0.0000    0.0000  607.678 33.855  ?       ?       0.000000       33.85458 
1 1 1 -4  -19 21 f 435.669 25.122  234.427   26.312  297.737   33.793  136.957   41.931  489.506 28.722  317.541 56.780  171.9647       63.63073 
1 1 1 -4  -19 22 o 425.649 23.927  223.850   24.489  249.042   38.419  206.610   31.782  442.616 36.271  404.802 32.801  37.81366       48.90339 
1 1 1 -4  -19 23 o 530.874 34.467  357.754   43.936  0.0000    0.0000  357.754   43.936  ?       ?       530.874 34.467  0.000000       34.46737 
1 1 1 -4  -19 24 o 428.519 34.454  234.997   35.344  185.708   67.544  253.582   41.476  336.652 83.510  441.529 39.320  -104.8773      92.30418 
1 1 1 -4  -19 25 o 223.872 21.628  62.532    11.544  70.052    14.995  51.591    18.087  235.067 26.907  195.861 39.614  39.20609       47.88845 
1 1 1 -4  -19 26 o 199.768 23.025  50.324    10.902  42.316    13.735  63.962    17.924  179.014 32.995  220.015 34.909  -41.00066      48.03444 
1 1 1 -4  -19 27 o 254.204 34.400  85.485    20.570  85.485    20.570  0.0000    0.0000  254.204 34.400  ?       ?       0.000000       34.39955 
1 1 1 -4  -19 28 o 185.147 29.226  44.969    12.631  45.937    15.638  43.151    21.423  183.257 36.627  170.371 49.290  12.88574       61.40853 
1 1 1 -4  -19 29 o 163.574 32.642  36.309    12.439  22.109    15.318  63.805    21.315  125.948 42.491  210.382 43.406  -84.43331      60.74207 
1 1 1 -4  -19 30 o 94.335  40.148  5.1800    16.021  0.0000    0.0000  5.1800    16.021  ?       ?       94.335  40.148  0.000000       40.14789 
1 1 1 -4  -19 31 o 152.247 26.690  30.988    9.4527  27.306    11.354  39.303    17.064  138.715 34.139  160.581 43.113  -21.86514      54.99231 
1 1 1 -4  -19 32 o 110.387 33.756  17.369    9.8309  26.590    12.452  2.1099    16.018  134.054 37.177  87.912  38.747  46.14175       53.69796 
1 1 1 -4  -19 33 o 148.654 39.050  33.813    14.193  33.813    14.193  0.0000    0.0000  148.654 39.050  ?       ?       0.000000       39.04998 
1 1 1 -4  -19 34 o 108.592 33.434  17.358    9.6238  18.920    12.223  14.809    15.610  111.590 37.955  103.990 41.417  7.600227       56.17730 
1 1 1 -4  -18 1  o 212.024 13.522  54.637    6.8858  59.756    9.8470  49.739    9.6324  221.132 18.617  201.384 20.079  19.74770       27.38231 
1 1 1 -4  -18 2  o 772.859 28.052  730.429   52.254  714.509   68.391  752.758   80.995  760.606 37.358  777.753 43.307  -17.14685      57.19358 
1 1 1 -4  -18 3  o 260.623 25.637  83.553    15.922  0.0000    0.0000  83.553    15.922  ?       ?       260.623 25.637  0.000000       25.63689 
1 1 1 -4  -18 4  o 841.584 33.949  870.341   68.835  888.576   96.480  851.434   98.239  843.255 47.584  824.182 49.601  19.07294       68.73538 
1 1 1 -4  -18 5  o 859.825 28.839  903.830   59.780  935.066   84.160  872.020   84.928  869.441 40.203  838.589 42.083  30.85211       58.20067 
1 1 1 -4  -18 6  o 342.073 50.244  148.944   40.258  148.944   40.258  0.0000    0.0000  342.073 50.244  ?       ?       0.000000       50.24393 
1 1 1 -4  -18 7  o 511.098 28.653  319.874   35.214  354.957   48.914  282.130   50.735  535.647 38.073  474.974 44.772  60.67300       58.77166 
1 1 1 -4  -18 8  o 506.189 22.324  312.025   27.214  314.897   38.573  309.178   38.399  506.282 31.717  501.603 31.874  4.679260       44.96594 
1 1 1 -4  -18 9  o 95.350  33.990  9.6114    9.8646  0.0000    0.0000  9.6114    9.8646  ?       ?       95.350  33.990  0.000000       33.99014 
1 1 1 -4  -18 10 o 150.703 23.289  28.258    8.2004  18.692    10.282  44.975    13.593  121.653 33.801  189.429 30.778  -67.77671      45.71413 
1 1 1 -4  -18 11 o 292.098 17.960  103.857   12.604  97.863    15.478  115.655   21.716  282.764 22.869  306.199 29.751  -23.43530      37.52425 
1 1 1 -4  -18 12 o 530.722 26.841  344.470   34.279  373.619   48.489  315.347   48.467  549.729 36.747  503.655 40.193  46.07388       54.45924 
1 1 1 -4  -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -18 14 o 771.254 29.436  728.857   54.709  695.921   71.621  774.996   84.770  749.034 39.748  787.764 44.757  -38.72974      59.85874 
1 1 1 -4  -18 15 o 219.757 23.715  59.496    12.383  54.345    16.140  66.867    19.307  207.847 33.287  230.383 35.880  -22.53592      48.94293 
1 1 1 -4  -18 16 o 401.737 42.035  202.723   40.166  0.0000    0.0000  202.723   40.166  ?       ?       401.737 42.035  0.000000       42.03483 
1 1 1 -4  -18 17 o 127.992 29.189  20.865    8.8189  6.4601    12.192  36.670    12.771  93.580  36.813  170.000 32.298  -76.42051      48.97295 
1 1 1 -4  -18 18 o 212.592 20.768  55.529    10.523  57.610    12.707  50.984    18.775  215.784 24.844  198.995 40.461  16.78911       47.47955 
1 1 1 -4  -18 19 o 191.816 26.392  45.881    11.898  45.881    11.898  0.0000    0.0000  191.816 26.392  ?       ?       0.000000       26.39178 
1 1 1 -4  -18 20 o 376.091 24.588  173.909   22.203  173.086   23.646  180.040   64.537  374.706 26.306  356.554 77.212  18.15134       81.57045 
1 1 1 -4  -18 21 o 304.366 18.779  113.312   13.732  130.561   18.938  94.189    19.940  325.419 24.280  274.293 30.634  51.12650       39.08918 
1 1 1 -4  -18 22 o 392.845 31.281  193.080   29.423  198.473   43.250  188.433   40.143  390.112 46.858  381.421 44.425  8.691223       64.56965 
1 1 1 -4  -18 23 o 265.770 42.975  92.730    26.633  0.0000    0.0000  92.730    26.633  ?       ?       265.770 42.975  0.000000       42.97482 
1 1 1 -4  -18 24 o 224.841 24.107  63.132    12.882  57.268    18.352  68.827    18.085  209.109 37.741  231.557 33.308  -22.44762      50.33691 
1 1 1 -4  -18 25 o 504.975 22.642  315.852   27.533  297.617   36.564  339.730   41.842  484.485 31.430  515.854 33.783  -31.36874      46.14287 
1 1 1 -4  -18 26 o 66.081  30.249  -6.3898   10.854  -6.3898   10.854  0.0000    0.0000  66.081  30.249  ?       ?       0.000000       30.24926 
1 1 1 -4  -18 27 o 300.633 21.963  113.016   15.830  95.849    18.778  155.192   29.433  273.280 28.899  343.097 36.073  -69.81754      46.22086 
1 1 1 -4  -18 28 o 76.220  31.747  2.7413    9.6803  -2.0292   12.354  10.329    15.581  76.469  33.851  104.274 41.427  -27.80429      53.49811 
1 1 1 -4  -18 29 o 80.617  36.570  -5.2455   15.412  0.0000    0.0000  -5.2455   15.412  ?       ?       80.617  36.570  0.000000       36.56986 
1 1 1 -4  -18 30 o 281.861 22.745  101.173   15.346  91.325    21.945  110.598   21.468  257.822 36.257  288.275 31.351  -30.45303      47.93130 
1 1 1 -4  -18 31 o 134.150 27.808  24.272    8.7103  23.719    10.509  25.485    15.569  130.033 33.325  131.154 42.793  -1.121964      54.23870 
1 1 1 -4  -18 32 o 140.880 32.035  27.914    10.649  27.914    10.649  0.0000    0.0000  140.880 32.035  ?       ?       0.000000       32.03535 
1 1 1 -4  -18 33 o 344.102 20.568  151.921   17.009  167.912   22.200  129.193   26.466  355.607 26.039  297.657 37.671  57.94919       45.79480 
1 1 1 -4  -18 34 o 124.337 31.722  22.433    9.5520  31.671    12.661  10.228    14.553  144.803 36.292  95.331  39.243  49.47238       53.45213 
1 1 1 -4  -18 35 o 113.853 42.247  20.393    15.454  0.0000    0.0000  20.393    15.454  ?       ?       113.853 42.247  0.000000       42.24746 
1 1 1 -4  -17 1  o 372.953 16.952  168.907   15.224  162.058   20.410  177.497   22.856  364.319 23.328  381.038 24.984  -16.71866      34.18151 
1 1 1 -4  -17 2  o 602.464 35.991  447.134   52.111  0.0000    0.0000  447.134   52.111  ?       ?       602.464 35.991  0.000000       35.99146 
1 1 1 -4  -17 3  o 499.407 26.805  304.677   32.200  313.800   44.685  294.823   46.442  504.194 36.967  487.774 39.783  16.42032       54.30669 
1 1 1 -4  -17 4  o 309.840 15.774  116.540   11.760  94.972    17.124  135.795   16.180  278.187 25.790  333.964 20.161  -55.77740      32.73544 
1 1 1 -4  -17 5  o 289.713 27.994  103.206   19.337  103.206   19.337  0.0000    0.0000  289.713 27.994  ?       ?       0.000000       27.99421 
1 1 1 -4  -17 6  o 482.232 20.984  282.721   24.371  280.757   34.603  284.655   34.331  478.762 30.090  482.191 29.634  -3.429474      42.23189 
1 1 1 -4  -17 7  o 655.711 34.095  527.575   53.789  521.146   74.899  534.423   77.295  646.440 48.342  654.250 49.298  -7.809448      69.04555 
1 1 1 -4  -17 8  o 242.286 23.325  71.969    13.475  0.0000    0.0000  71.969    13.475  ?       ?       242.286 23.325  0.000000       23.32529 
1 1 1 -4  -17 9  o 637.812 26.693  496.144   41.012  462.098   70.774  513.356   50.322  608.302 48.596  647.274 32.304  -38.97168      58.35332 
1 1 1 -4  -17 10 o 886.421 29.502  959.720   63.046  922.567   88.424  998.139   89.917  863.635 42.540  898.882 41.547  -35.24707      59.46231 
1 1 1 -4  -17 11 o 363.387 16.728  160.301   14.636  153.027   19.891  168.888   21.612  354.064 23.401  371.896 24.202  -17.83252      33.66562 
1 1 1 -4  -17 12 o 1079.91 55.488  1468.09   144.181 1468.09   144.181 0.0000    0.0000  1079.91 55.488  ?       ?       0.000000       55.48800 
1 1 1 -4  -17 13 o 1421.56 51.892  2532.45   177.794 2442.23   270.973 2600.66   235.600 1357.73 83.064  1420.93 68.884  -63.19116      107.9107 
1 1 1 -4  -17 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -17 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -17 16 o 289.015 19.374  101.875   13.440  117.372   20.201  89.567    18.003  308.831 27.378  269.314 28.102  39.51697       39.23327 
1 1 1 -4  -17 17 o 415.733 27.496  212.143   27.442  196.451   37.015  231.292   40.891  396.600 39.170  430.396 39.804  -33.79642      55.84456 
1 1 1 -4  -17 18 o 151.489 24.818  28.711    8.7627  20.443    12.587  36.487    12.207  127.581 38.019  169.911 30.896  -42.33050      48.98973 
1 1 1 -4  -17 19 o 649.969 40.605  527.960   63.398  527.960   63.398  0.0000    0.0000  649.969 40.605  ?       ?       0.000000       40.60503 
1 1 1 -4  -17 20 o 105.116 25.997  14.057    6.5602  30.936    9.7199  -0.0643   8.8905  156.845 26.620  69.760  29.805  87.08443       39.96208 
1 1 1 -4  -17 21 o 351.824 20.649  151.426   17.462  132.181   21.283  191.056   30.542  326.990 27.207  391.697 32.592  -64.70761      42.45531 
1 1 1 -4  -17 22 o 284.169 26.519  100.154   17.983  0.0000    0.0000  100.154   17.983  ?       ?       284.169 26.519  0.000000       26.51868 
1 1 1 -4  -17 23 o 122.039 33.840  19.208    10.317  27.829    14.153  9.4310    15.072  145.765 39.319  105.235 41.068  40.53043       56.85600 
1 1 1 -4  -17 24 o 62.895  28.841  -6.5352   9.9241  -6.7055   12.219  -6.2053   17.010  71.194  32.400  86.788  38.979  -15.59480      50.68665 
1 1 1 -4  -17 25 o 296.310 34.831  112.723   24.442  112.723   24.442  0.0000    0.0000  296.310 34.831  ?       ?       0.000000       34.83149 
1 1 1 -4  -17 26 o 221.476 23.439  61.448    12.343  60.079    17.422  62.827    17.488  214.445 34.846  219.741 34.068  -5.296310      48.73234 
1 1 1 -4  -17 27 o 159.237 24.451  32.333    9.1000  39.385    11.306  19.361    15.334  174.869 27.703  123.136 42.492  51.73282       50.72501 
1 1 1 -4  -17 28 o 198.899 36.982  53.429    17.105  0.0000    0.0000  53.429    17.105  ?       ?       198.899 36.982  0.000000       36.98170 
1 1 1 -4  -17 29 o 188.068 21.189  44.673    9.4535  47.328    11.479  39.078    16.665  191.858 25.407  166.110 41.639  25.74785       48.77845 
1 1 1 -4  -17 30 f 268.944 41.688  102.145   26.192  7.0747    55.118  129.875   29.768  143.246 66.493  303.641 41.709  -160.3952      78.49178 
1 1 1 -4  -17 31 o 344.659 37.386  165.317   30.611  165.317   30.611  0.0000    0.0000  344.659 37.386  ?       ?       0.000000       37.38603 
1 1 1 -4  -17 32 o 238.994 26.676  75.568    15.129  71.069    19.350  82.645    24.268  222.978 37.259  233.121 44.746  -10.14247      58.22710 
1 1 1 -4  -17 33 o 134.714 28.124  24.948    8.8508  24.132    10.129  27.581    18.203  130.063 32.383  131.445 46.237  -1.382019      56.44903 
1 1 1 -4  -17 34 o 147.675 47.847  37.646    19.482  0.0000    0.0000  37.646    19.482  ?       ?       147.675 47.847  0.000000       47.84683 
1 1 1 -4  -17 35 o 69.033  29.652  1.9981    8.8861  -6.7547   10.475  24.468    16.783  60.988  28.534  121.745 44.216  -60.75686      52.62357 
1 1 1 -4  -16 1  o 545.156 44.824  369.484   58.474  0.0000    0.0000  369.484   58.474  ?       ?       545.156 44.824  0.000000       44.82386 
1 1 1 -4  -16 2  o 598.717 30.547  438.364   44.008  443.500   61.306  432.903   63.210  598.579 42.704  590.667 44.658  7.911804       61.78933 
1 1 1 -4  -16 3  o 495.127 26.272  298.982   31.292  300.249   43.449  297.616   45.104  493.797 36.708  491.178 38.340  2.618896       53.07982 
1 1 1 -4  -16 4  o 1091.73 59.924  1498.13   157.334 1498.13   157.334 0.0000    0.0000  1091.73 59.924  ?       ?       0.000000       59.92363 
1 1 1 -4  -16 5  o 375.751 22.586  171.965   20.395  183.129   28.164  159.659   29.572  386.434 30.434  359.831 34.461  26.60300       45.97613 
1 1 1 -4  -16 6  o 578.878 24.071  407.684   33.566  411.900   47.247  403.386   47.696  579.661 33.909  573.435 34.614  6.225830       48.45568 
1 1 1 -4  -16 7  o 147.232 25.977  27.120    8.8960  27.134    13.224  27.108    12.023  146.086 37.355  146.048 34.628  0.3790283E-01  50.93583 
1 1 1 -4  -16 8  o 446.016 36.287  245.047   38.736  0.0000    0.0000  245.047   38.736  ?       ?       446.016 36.287  0.000000       36.28661 
1 1 1 -4  -16 9  o 305.911 16.272  113.605   11.975  102.484   18.258  122.001   15.863  289.104 26.451  316.488 20.878  -27.38394      33.69770 
1 1 1 -4  -16 10 o 796.277 29.380  773.652   56.383  744.890   85.780  795.532   74.815  775.308 46.035  804.362 38.639  -29.05377      60.10161 
1 1 1 -4  -16 11 o 879.094 41.993  953.339   88.867  953.339   88.867  0.0000    0.0000  879.094 41.993  ?       ?       0.000000       41.99337 
1 1 1 -4  -16 12 o 1216.43 43.175  1827.05   126.593 1599.57   192.606 2000.05   167.971 1116.19 71.857  1263.92 55.180  -147.7329      90.59925 
1 1 1 -4  -16 13 o 775.330 29.997  734.632   56.044  626.039   83.977  821.840   75.256  708.154 49.430  817.044 38.258  -108.8900      62.50563 
1 1 1 -4  -16 14 o 566.896 36.003  395.869   49.019  0.0000    0.0000  395.869   49.019  ?       ?       566.896 36.003  0.000000       36.00251 
1 1 1 -4  -16 15 o 608.590 23.222  451.020   34.057  471.109   46.845  428.497   49.602  619.805 31.408  589.914 34.985  29.89105       47.01521 
1 1 1 -4  -16 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -16 18 o 291.671 31.110  105.442   21.569  105.442   21.569  0.0000    0.0000  291.671 31.110  ?       ?       0.000000       31.11022 
1 1 1 -4  -16 19 o 250.299 22.513  76.898    13.459  106.438   18.252  41.691    19.926  294.098 25.973  179.190 45.871  114.9075       52.71360 
1 1 1 -4  -16 20 o 195.394 20.644  46.967    9.5914  43.060    14.531  49.983    12.768  184.105 33.942  200.344 27.092  -16.23909      43.42855 
1 1 1 -4  -16 21 o 487.939 29.458  293.699   34.540  0.0000    0.0000  293.699   34.540  ?       ?       487.939 29.458  0.000000       29.45772 
1 1 1 -4  -16 22 o 134.290 25.272  22.797    7.8928  25.352    9.3386  16.409    14.767  141.147 28.390  119.602 41.677  21.54572       50.42751 
1 1 1 -4  -16 23 o 151.707 20.367  28.591    7.2713  30.617    9.2845  25.377    11.694  155.911 25.550  139.938 34.768  15.97372       43.14634 
1 1 1 -4  -16 24 o 79.137  33.004  2.1163    10.481  2.1163    10.481  0.0000    0.0000  79.137  33.004  ?       ?       0.000000       33.00420 
1 1 1 -4  -16 25 o 272.907 19.997  91.772    13.084  93.466    18.669  90.137    18.342  272.511 28.812  267.551 28.851  4.959595       40.77391 
1 1 1 -4  -16 26 o 147.004 31.781  28.234    10.950  29.342    13.421  26.029    18.937  148.443 37.456  141.369 47.241  7.073975       60.28814 
1 1 1 -4  -16 27 o 222.957 44.292  68.083    23.001  0.0000    0.0000  68.083    23.001  ?       ?       222.957 44.292  0.000000       44.29212 
1 1 1 -4  -16 28 o 189.432 27.302  46.168    12.126  56.244    15.264  28.930    19.965  207.475 31.459  144.682 48.509  62.79247       57.81720 
1 1 1 -4  -16 29 o 100.691 30.947  13.247    8.2500  11.925    9.3924  17.713    17.261  97.732  33.270  120.045 44.629  -22.31323      55.66545 
1 1 1 -4  -16 30 o 75.382  29.506  5.0502    7.7991  3.8615    8.9534  8.7894    15.879  75.903  30.960  101.096 41.232  -25.19267      51.56195 
1 1 1 -4  -16 31 o 304.672 26.140  120.288   19.042  120.288   19.042  0.0000    0.0000  304.672 26.140  ?       ?       0.000000       26.14043 
1 1 1 -4  -16 32 o 76.822  30.523  5.3426    8.4585  9.6030    9.9723  -5.5828   15.969  90.261  33.849  79.817  36.595  10.44413       49.84892 
1 1 1 -4  -16 33 o 109.496 33.001  17.024    9.4430  15.830    11.473  19.532    16.628  106.173 36.749  116.317 43.690  -10.14392      57.09024 
1 1 1 -4  -16 34 o 93.834  39.793  7.7222    15.643  -46.7819  56.237  12.293    16.285  108.729 54.133  101.781 41.663  6.948059       68.30961 
1 1 1 -4  -16 35 o 120.119 33.784  21.501    10.205  27.667    12.755  10.528    17.014  133.401 37.855  98.280  41.581  35.12108       56.23172 
1 1 1 -4  -15 1  o 645.221 33.114  509.542   51.409  497.192   71.758  522.565   73.687  632.829 47.311  648.835 47.367  -16.00629      66.94756 
1 1 1 -4  -15 2  o 332.798 20.608  134.786   16.476  134.023   22.682  135.639   23.974  330.595 28.702  332.319 30.211  -1.723267      41.67173 
1 1 1 -4  -15 3  o 434.646 33.099  231.941   34.471  231.941   34.471  0.0000    0.0000  434.646 33.099  ?       ?       0.000000       33.09880 
1 1 1 -4  -15 4  o 537.213 32.554  353.531   42.023  353.531   42.023  0.0000    0.0000  537.213 32.554  ?       ?       0.000000       32.55391 
1 1 1 -4  -15 5  o 384.497 23.198  180.130   21.433  178.871   29.376  181.564   31.342  381.513 32.194  383.969 34.167  -2.456177      46.94508 
1 1 1 -4  -15 6  o 1143.23 44.323  1613.57   122.100 1551.72   172.248 1676.03   173.107 1107.26 64.718  1152.71 62.436  -45.45190      89.92572 
1 1 1 -4  -15 7  o 433.707 39.779  232.813   41.188  0.0000    0.0000  232.813   41.188  ?       ?       433.707 39.779  0.000000       39.77873 
1 1 1 -4  -15 8  o 526.945 24.681  338.139   31.311  315.722   49.977  352.623   40.172  505.125 41.343  536.768 31.133  -31.64368      51.75458 
1 1 1 -4  -15 9  o 581.355 24.422  411.340   34.200  395.574   48.331  427.152   48.402  567.510 35.452  590.175 34.116  -22.66547      49.20109 
1 1 1 -4  -15 10 o 466.728 29.273  266.412   32.819  266.412   32.819  0.0000    0.0000  466.728 29.273  ?       ?       0.000000       29.27308 
1 1 1 -4  -15 11 o 764.017 30.832  712.987   56.753  695.133   79.959  731.114   80.566  749.681 44.377  769.234 43.561  -19.55243      62.18402 
1 1 1 -4  -15 12 o 315.897 19.192  121.378   14.568  91.546    22.801  141.959   18.938  271.305 35.674  341.179 23.128  -69.87375      42.51512 
1 1 1 -4  -15 13 o 299.345 34.005  110.900   24.140  0.0000    0.0000  110.900   24.140  ?       ?       299.345 34.005  0.000000       34.00532 
1 1 1 -4  -15 14 o 1198.93 50.481  1788.89   145.789 1613.61   228.617 1909.02   189.267 1107.30 86.198  1227.45 64.091  -120.1500      107.4141 
1 1 1 -4  -15 15 f 129.589 24.088  21.060    7.2589  8.3350    10.378  33.249    10.157  93.412  34.628  163.191 26.703  -69.77908      43.72824 
1 1 1 -4  -15 16 o 541.779 24.353  357.783   31.772  349.693   41.471  369.277   49.435  533.637 32.342  546.797 37.678  -13.15967      49.65522 
1 1 1 -4  -15 17 o 249.669 21.551  76.294    12.863  76.294    12.863  0.0000    0.0000  249.669 21.551  ?       ?       0.000000       21.55131 
1 1 1 -4  -15 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -15 19 o 61.576  25.196  1.6337    5.9529  -0.6274   7.7682  4.8505    9.2656  64.239  27.660  81.760  32.113  -17.52087      42.38323 
1 1 1 -4  -15 20 o 474.508 37.020  279.970   42.073  0.0000    0.0000  279.970   42.073  ?       ?       474.508 37.020  0.000000       37.01964 
1 1 1 -4  -15 21 o 894.581 40.542  998.947   87.333  914.146   137.804 1055.87   112.900 829.860 69.418  910.611 51.565  -80.75085      86.47433 
1 1 1 -4  -15 22 o 713.556 31.474  629.133   54.087  630.064   76.631  628.209   76.351  705.525 45.228  704.557 45.124  0.9688110      63.88845 
1 1 1 -4  -15 23 o 600.026 41.883  455.886   60.291  455.886   60.291  0.0000    0.0000  600.026 41.883  ?       ?       0.000000       41.88322 
1 1 1 -4  -15 24 o 403.494 36.896  206.104   35.544  185.171   38.299  336.141   95.456  379.422 42.542  473.276 86.738  -93.85474      96.60918 
1 1 1 -4  -15 25 o 220.015 24.091  60.317    12.587  74.010    16.114  38.881    20.161  242.734 28.011  169.926 47.374  72.80711       55.03554 
1 1 1 -4  -15 26 f 84.544  30.169  7.8480    7.7735  7.0307    9.4682  9.5382    13.616  86.443  32.856  101.504 39.193  -15.06101      51.14293 
1 1 1 -4  -15 27 o 106.489 39.753  12.181    13.723  -12.5840  60.495  13.524    14.090  151.948 70.228  109.923 40.420  42.02458       81.02895 
1 1 1 -4  -15 28 f 171.070 21.368  36.809    8.6332  47.276    10.634  16.572    14.786  193.531 23.223  116.425 41.602  77.10646       47.64479 
1 1 1 -4  -15 29 o 169.612 24.971  36.903    9.9193  44.990    13.852  28.392    14.211  184.279 32.312  143.143 39.724  41.13676       51.20666 
1 1 1 -4  -15 30 o 161.260 34.041  35.347    12.836  35.347    12.836  0.0000    0.0000  161.260 34.041  ?       ?       0.000000       34.04086 
1 1 1 -4  -15 31 o 190.761 23.578  46.809    10.628  49.792    14.686  43.529    15.399  191.584 32.939  176.148 37.369  15.43643       49.81358 
1 1 1 -4  -15 32 o 224.574 22.692  64.894    12.134  78.299    18.298  54.371    16.212  239.631 32.463  197.073 35.374  42.55830       48.01228 
1 1 1 -4  -15 33 o 348.881 32.172  167.476   26.792  0.0000    0.0000  167.476   26.792  ?       ?       348.881 32.172  0.000000       32.17154 
1 1 1 -4  -15 34 o 151.315 24.484  30.594    8.6389  51.059    11.003  -2.2903   13.948  196.773 23.635  77.044  34.885  119.7290       42.13786 
1 1 1 -4  -15 35 o 94.295  33.479  12.343    9.5608  25.670    11.791  -13.2370  16.336  129.754 36.250  71.085  33.951  58.66978       49.66639 
1 1 1 -4  -14 1  o 770.809 38.371  730.486   71.180  745.458   99.799  714.983   101.552 771.956 53.887  754.824 56.129  17.13220       77.80912 
1 1 1 -4  -14 2  o 631.024 32.373  487.704   49.154  490.136   68.666  485.148   70.395  628.191 45.587  624.404 47.044  3.786926       65.50748 
1 1 1 -4  -14 3  o 890.739 61.447  1005.50   131.329 1005.50   131.329 0.0000    0.0000  890.739 61.447  ?       ?       0.000000       61.44668 
1 1 1 -4  -14 4  o 528.455 20.879  339.476   26.586  310.291   40.312  361.942   35.368  502.415 33.425  544.433 26.992  -42.01758      42.96270 
1 1 1 -4  -14 5  o 454.239 17.414  250.413   19.061  256.660   26.532  243.748   27.403  458.775 24.038  446.767 25.512  12.00848       35.05265 
1 1 1 -4  -14 6  o 378.624 26.762  175.530   24.305  0.0000    0.0000  175.530   24.305  ?       ?       378.624 26.762  0.000000       26.76215 
1 1 1 -4  -14 7  o 258.797 17.208  81.519    10.691  81.308    13.537  81.868    17.427  257.795 21.959  257.521 28.507  0.2737732      35.98418 
1 1 1 -4  -14 8  o 258.089 14.044  80.850    8.7175  75.773    11.923  86.683    12.778  249.103 19.993  266.538 20.004  -17.43471      28.28227 
1 1 1 -4  -14 9  o 613.413 31.361  461.062   46.290  461.062   46.290  0.0000    0.0000  613.413 31.361  ?       ?       0.000000       31.36135 
1 1 1 -4  -14 10 o 511.759 19.857  318.151   24.487  291.988   33.508  348.135   35.871  488.565 28.532  533.756 27.934  -45.19150      39.93021 
1 1 1 -4  -14 11 o 487.167 20.391  288.397   23.929  225.069   32.427  364.121   35.459  428.149 31.594  546.220 26.972  -118.0709      41.54111 
1 1 1 -4  -14 12 o 826.134 33.201  835.464   66.085  838.799   111.117 833.639   82.202  817.063 56.682  822.011 41.556  -4.947449      70.28364 
1 1 1 -4  -14 13 o 155.155 27.482  30.155    9.9175  0.0000    0.0000  30.155    9.9175  ?       ?       155.155 27.482  0.000000       27.48187 
1 1 1 -4  -14 14 o 771.528 31.522  727.536   58.591  717.611   80.330  738.817   85.646  761.857 43.860  772.093 46.158  -10.23608      63.67267 
1 1 1 -4  -14 15 o 471.853 18.761  270.249   21.330  264.026   29.144  277.428   31.302  465.186 26.054  476.634 27.317  -11.44791      37.74926 
1 1 1 -4  -14 16 o 646.195 51.043  522.739   78.985  522.739   78.985  0.0000    0.0000  646.195 51.043  ?       ?       0.000000       51.04337 
1 1 1 -4  -14 17 o 841.840 29.280  866.029   59.418  851.668   66.283  924.781   134.067 833.450 33.007  849.489 65.886  -16.03961      73.69101 
1 1 1 -4  -14 18 o 467.309 29.506  267.899   33.119  222.554   45.286  320.032   48.558  421.073 45.258  507.698 39.938  -86.62457      60.35968 
1 1 1 -4  -14 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -14 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -14 21 o 520.609 29.114  333.241   36.446  322.837   50.494  344.558   52.660  507.632 41.565  524.355 41.948  -16.72336      59.05297 
1 1 1 -4  -14 22 o 567.858 24.800  394.861   33.917  378.316   47.558  411.986   48.385  551.530 35.913  576.080 34.954  -24.55005      50.11496 
1 1 1 -4  -14 23 f 267.283 21.999  87.779    14.070  87.779    14.070  0.0000    0.0000  267.283 21.999  ?       ?       0.000000       21.99900 
1 1 1 -4  -14 24 o 192.946 17.992  45.724    8.2844  48.008    10.105  41.041    14.469  197.024 21.597  178.604 34.807  18.42001       40.96255 
1 1 1 -4  -14 25 o 71.768  28.361  3.6991    7.2661  6.0789    8.3434  -3.7729   14.784  81.388  30.864  83.496  36.992  -2.107780      48.17697 
1 1 1 -4  -14 26 o 476.235 52.910  306.571   59.807  0.0000    0.0000  306.571   59.807  ?       ?       476.235 52.910  0.000000       52.91009 
1 1 1 -4  -14 27 o 214.718 25.599  58.096    13.009  66.311    16.463  44.440    21.225  227.593 30.748  179.105 48.082  48.48807       57.07330 
1 1 1 -4  -14 28 o 309.109 27.086  120.945   20.009  142.358   25.995  89.814    31.343  332.041 32.858  249.798 53.579  82.24327       62.85225 
1 1 1 -4  -14 29 o 158.660 34.263  33.837    12.740  33.837    12.740  0.0000    0.0000  158.660 34.263  ?       ?       0.000000       34.26332 
1 1 1 -4  -14 30 o 322.048 20.657  129.828   15.976  141.446   19.021  102.004   29.436  334.335 23.719  266.031 47.578  68.30356       53.16312 
1 1 1 -4  -14 31 o 158.777 24.767  32.757    9.1843  38.196    10.913  19.554    17.004  170.401 27.461  121.243 44.432  49.15786       52.23336 
1 1 1 -4  -14 32 o 244.394 42.985  87.550    24.437  0.0000    0.0000  87.550    24.437  ?       ?       244.394 42.985  0.000000       42.98466 
1 1 1 -4  -14 33 o 314.685 23.159  128.205   17.471  127.519   26.716  128.717   23.094  297.758 38.031  306.629 31.651  -8.870209      49.47905 
1 1 1 -4  -14 34 o 229.901 22.612  68.951    12.388  59.881    18.148  76.866    16.952  200.417 38.910  236.051 30.456  -35.63397      49.41193 
1 1 1 -4  -14 35 o 93.448  35.088  11.607    10.723  11.607    10.723  0.0000    0.0000  93.448  35.088  ?       ?       0.000000       35.08827 
1 1 1 -4  -13 1  o 704.373 31.380  608.196   53.229  586.918   84.580  622.150   68.493  683.073 51.672  708.990 40.180  -25.91742      65.45521 
1 1 1 -4  -13 2  o 733.350 35.535  662.905   62.728  662.905   62.728  0.0000    0.0000  733.350 35.535  ?       ?       0.000000       35.53543 
1 1 1 -4  -13 3  o 373.820 15.357  169.600   13.830  162.133   19.057  177.910   20.104  364.485 21.755  381.839 21.900  -17.35461      30.86893 
1 1 1 -4  -13 4  o 435.177 20.018  230.606   20.975  233.766   28.462  226.850   31.029  436.579 27.138  429.259 30.133  7.320038       40.55160 
1 1 1 -4  -13 5  o 157.808 29.949  31.493    10.993  0.0000    0.0000  31.493    10.993  ?       ?       157.808 29.949  0.000000       29.94931 
1 1 1 -4  -13 6  o 819.710 36.340  831.236   71.737  796.302   114.171 854.026   92.214  785.536 60.671  824.582 46.510  -39.04620      76.44743 
1 1 1 -4  -13 7  o 596.754 24.642  435.099   35.426  439.046   50.096  431.152   50.103  595.859 34.978  590.324 35.317  5.534729       49.70674 
1 1 1 -4  -13 8  o 668.244 49.475  563.926   79.252  563.926   79.252  0.0000    0.0000  668.244 49.475  ?       ?       0.000000       49.47480 
1 1 1 -4  -13 9  o 689.281 52.184  601.687   86.193  601.687   86.193  0.0000    0.0000  689.281 52.184  ?       ?       0.000000       52.18361 
1 1 1 -4  -13 10 o 427.546 27.402  224.067   28.136  210.747   38.483  239.363   41.239  411.298 39.230  438.503 39.373  -27.20493      55.58089 
1 1 1 -4  -13 11 o 458.822 31.282  258.792   34.444  177.217   42.920  406.402   57.734  374.105 48.673  571.638 42.130  -197.5328      64.37449 
1 1 1 -4  -13 12 o 406.688 26.462  202.312   25.840  0.0000    0.0000  202.312   25.840  ?       ?       406.688 26.462  0.000000       26.46209 
1 1 1 -4  -13 13 o 593.505 23.796  428.816   34.027  444.290   48.912  414.303   47.368  601.586 33.813  580.834 33.927  20.75226       47.89981 
1 1 1 -4  -13 14 f 275.845 22.233  92.957    14.681  87.957    19.749  99.132    21.949  266.691 31.266  283.036 32.723  -16.34503      45.25891 
1 1 1 -4  -13 15 o 583.540 35.424  418.250   49.670  418.250   49.670  0.0000    0.0000  583.540 35.424  ?       ?       0.000000       35.42365 
1 1 1 -4  -13 16 o 1092.76 47.200  1480.23   124.229 1699.82   174.259 1253.29   177.150 1159.92 62.458  985.809 74.996  174.1147       97.59835 
1 1 1 -4  -13 17 o 695.170 28.789  590.160   48.211  588.091   68.641  592.175   67.731  689.726 41.412  692.402 40.697  -2.675842      58.06258 
1 1 1 -4  -13 18 o 509.222 42.829  322.673   52.166  0.0000    0.0000  322.673   52.166  ?       ?       509.222 42.829  0.000000       42.82923 
1 1 1 -4  -13 19 o 599.957 33.127  442.741   47.796  404.926   110.583 451.429   53.002  545.316 86.911  604.645 36.479  -59.32910      94.25611 
1 1 1 -4  -13 20 o 164.583 18.703  33.296    7.2999  22.204    8.8702  56.575    12.850  132.282 28.609  213.946 25.372  -81.66354      38.23852 
1 1 1 -4  -13 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -13 22 o 165.225 23.414  33.941    9.0782  33.941    9.0782  0.0000    0.0000  165.225 23.414  ?       ?       0.000000       23.41353 
1 1 1 -4  -13 23 o 383.522 19.223  179.426   17.742  142.078   23.480  229.131   27.088  338.809 28.984  431.719 26.111  -92.90961      39.01084 
1 1 1 -4  -13 24 o 241.633 20.082  71.684    11.609  57.878    16.649  84.752    16.197  213.607 33.375  261.488 26.001  -47.88158      42.30784 
1 1 1 -4  -13 25 o 494.274 35.873  308.147   42.516  0.0000    0.0000  308.147   42.516  ?       ?       494.274 35.873  0.000000       35.87308 
1 1 1 -4  -13 26 o 166.194 23.347  34.644    9.1096  40.246    12.244  27.697    13.634  177.536 29.608  144.900 38.373  32.63597       48.46725 
1 1 1 -4  -13 27 o 134.236 26.204  23.126    8.1871  16.650    10.704  32.255    12.708  113.971 35.291  156.567 34.548  -42.59664      49.38663 
1 1 1 -4  -13 28 o 203.177 23.422  51.921    11.279  51.921    11.279  0.0000    0.0000  203.177 23.422  ?       ?       0.000000       23.42240 
1 1 1 -4  -13 29 o 225.843 18.329  63.303    9.9077  49.576    12.936  82.781    15.409  195.975 28.149  255.487 25.315  -59.51273      37.85745 
1 1 1 -4  -13 30 o 207.394 18.797  53.706    9.3097  48.012    12.165  61.753    14.463  192.701 26.879  218.299 28.092  -25.59776      38.88044 
1 1 1 -4  -13 31 o 125.299 36.825  21.835    11.875  0.0000    0.0000  21.835    11.875  ?       ?       125.299 36.825  0.000000       36.82520 
1 1 1 -4  -13 32 o 63.909  27.983  -0.5752   8.2300  -7.7646   10.347  11.806    13.579  61.082  28.507  101.173 39.119  -40.09077      48.40409 
1 1 1 -4  -13 33 o 225.860 25.791  67.295    13.812  79.740    18.011  49.533    21.518  241.107 31.711  174.226 49.076  66.88042       58.42942 
1 1 1 -4  -13 34 o 110.114 34.545  17.494    10.221  17.494    10.221  0.0000    0.0000  110.114 34.545  ?       ?       0.000000       34.54525 
1 1 1 -4  -13 35 o 83.504  26.254  9.4706    5.9003  14.294    6.7120  -6.9317   12.377  101.137 26.988  66.783  31.171  34.35372       41.23093 
1 1 1 -4  -13 36 o 49.644  22.212  -1.4253   5.4667  0.4006    6.0391  -9.7104   12.864  56.070  24.266  64.986  30.777  -8.916267      39.19267 
1 1 1 -4  -12 1  o 791.279 55.415  802.610   105.192 802.610   105.192 0.0000    0.0000  791.279 55.415  ?       ?       0.000000       55.41499 
1 1 1 -4  -12 2  o 340.737 22.412  142.158   18.334  141.791   25.262  142.566   26.651  338.048 31.309  338.464 33.036  -0.4158020     45.51520 
1 1 1 -4  -12 3  o 590.315 31.643  430.687   44.932  441.984   62.764  418.811   64.352  591.533 44.270  574.239 46.824  17.29468       64.43888 
1 1 1 -4  -12 4  o 720.036 45.190  655.927   78.160  0.0000    0.0000  655.927   78.160  ?       ?       720.036 45.190  0.000000       45.19038 
1 1 1 -4  -12 5  o 578.919 20.771  408.953   28.983  406.275   40.572  411.743   41.417  573.953 29.378  577.635 29.800  -3.682983      41.84633 
1 1 1 -4  -12 6  o 255.023 15.652  79.227    9.5900  83.866    11.837  70.369    16.359  261.886 18.848  237.533 29.137  24.35262       34.70156 
1 1 1 -4  -12 7  o 708.095 25.996  615.054   44.364  617.550   67.233  613.130   59.043  702.067 39.830  702.508 34.922  -0.4404297     52.97163 
1 1 1 -4  -12 8  o 468.826 33.167  272.838   37.298  272.838   37.298  0.0000    0.0000  468.826 33.167  ?       ?       0.000000       33.16726 
1 1 1 -4  -12 9  o 691.240 27.454  586.614   45.725  582.132   64.600  591.115   64.730  682.596 39.367  687.995 39.132  -5.399170      55.50764 
1 1 1 -4  -12 10 o 417.737 23.183  213.469   23.289  135.874   32.597  294.373   33.285  327.500 42.208  489.272 28.299  -161.7721      50.81720 
1 1 1 -4  -12 11 o 678.908 38.628  572.667   63.052  0.0000    0.0000  572.667   63.052  ?       ?       678.908 38.628  0.000000       38.62786 
1 1 1 -4  -12 12 o 191.538 20.590  45.086    9.3719  44.755    12.233  45.558    14.583  189.511 27.542  190.042 32.979  -0.5305634     42.96756 
1 1 1 -4  -12 13 o 374.868 22.970  171.525   20.688  157.855   26.595  192.476   32.923  357.887 31.089  394.454 34.933  -36.56784      46.76338 
1 1 1 -4  -12 14 o 202.031 28.550  50.732    13.538  50.732    13.538  0.0000    0.0000  202.031 28.550  ?       ?       0.000000       28.54994 
1 1 1 -4  -12 15 o 691.135 28.683  583.107   47.755  668.831   60.956  446.877   76.842  738.550 34.280  596.208 53.969  142.3420       63.93587 
1 1 1 -4  -12 16 o 424.784 21.949  219.566   22.433  267.941   36.835  191.043   28.284  467.198 32.867  394.752 29.900  72.44653       44.43269 
1 1 1 -4  -12 17 o 629.905 34.125  486.696   51.701  475.662   89.384  492.244   63.380  612.058 61.315  630.994 41.841  -18.93549      74.23114 
1 1 1 -4  -12 18 o 859.295 49.158  920.661   101.556 0.0000    0.0000  920.661   101.556 ?       ?       859.295 49.158  0.000000       49.15839 
1 1 1 -4  -12 19 o 373.934 17.996  169.923   16.198  151.167   21.520  194.438   24.603  351.409 25.540  398.739 25.695  -47.33038      36.22871 
1 1 1 -4  -12 20 o 275.895 16.580  92.598    10.993  82.952    14.311  106.479   17.168  260.100 23.028  294.694 24.348  -34.59357      33.51325 
1 1 1 -4  -12 21 o 271.952 20.836  90.438    13.576  90.438    13.576  0.0000    0.0000  271.952 20.836  ?       ?       0.000000       20.83627 
1 1 1 -4  -12 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -12 23 o 570.306 36.867  405.246   50.488  389.420   69.867  422.543   73.040  549.841 53.300  572.826 53.431  -22.98596      75.47074 
1 1 1 -4  -12 24 o 422.593 41.896  226.623   42.182  0.0000    0.0000  226.623   42.182  ?       ?       422.593 41.896  0.000000       41.89571 
1 1 1 -4  -12 25 o 372.418 26.539  171.698   23.705  206.439   32.496  132.185   34.656  405.665 33.479  318.271 46.473  87.39343       57.27621 
1 1 1 -4  -12 26 o 431.309 28.899  232.230   29.918  223.042   42.920  240.914   41.727  414.139 43.580  432.672 40.414  -18.53348      59.43481 
1 1 1 -4  -12 27 o 282.544 22.410  99.016    15.161  99.016    15.161  0.0000    0.0000  282.544 22.410  ?       ?       0.000000       22.40992 
1 1 1 -4  -12 28 o 498.966 25.881  311.754   31.071  302.757   39.451  326.450   50.423  485.548 33.867  495.896 42.527  -10.34787      54.36443 
1 1 1 -4  -12 29 o 142.546 29.229  26.674    9.7208  21.401    12.268  35.570    15.934  126.132 37.523  160.361 41.003  -34.22909      55.58044 
1 1 1 -4  -12 30 o 114.687 41.402  16.420    14.687  0.0000    0.0000  16.420    14.687  ?       ?       114.687 41.402  0.000000       41.40231 
1 1 1 -4  -12 31 o 272.097 21.161  93.339    13.792  105.604   21.178  84.306    18.174  282.475 31.594  252.961 30.366  29.51440       43.82116 
1 1 1 -4  -12 32 o 338.874 23.119  146.811   18.801  148.198   30.377  145.949   23.937  323.850 39.680  331.451 30.247  -7.600189      49.89371 
1 1 1 -4  -12 33 o 296.924 35.689  123.925   25.071  123.925   25.071  0.0000    0.0000  296.924 35.689  ?       ?       0.000000       35.68888 
1 1 1 -4  -12 34 o 230.878 18.438  67.758    10.192  69.550    11.718  62.193    20.653  232.122 21.143  199.340 44.085  32.78220       48.89289 
1 1 1 -4  -12 35 o 210.960 23.160  58.878    11.602  48.443    14.243  79.461    20.003  182.881 33.492  231.028 37.119  -48.14746      49.99580 
1 1 1 -4  -12 36 f 287.165 30.842  116.451   21.048  0.0000    0.0000  116.451   21.048  ?       ?       287.165 30.842  0.000000       30.84212 
1 1 1 -4  -11 1  o 396.751 19.303  192.131   18.434  188.781   22.822  198.421   31.268  392.026 24.232  399.161 32.734  -7.134857      40.72688 
1 1 1 -4  -11 2  o 489.741 25.731  294.953   30.316  293.147   42.146  296.889   43.639  483.852 36.345  486.411 37.450  -2.559448      52.18667 
1 1 1 -4  -11 3  o 424.258 37.266  226.291   37.782  0.0000    0.0000  226.291   37.782  ?       ?       424.258 37.266  0.000000       37.26556 
1 1 1 -4  -11 4  o 390.320 17.683  185.721   16.620  181.536   21.877  191.434   25.558  384.396 23.689  393.746 27.050  -9.349335      35.95659 
1 1 1 -4  -11 5  o 640.663 22.245  502.249   34.354  474.326   48.068  531.406   49.117  617.943 32.333  654.806 31.159  -36.86316      44.90348 
1 1 1 -4  -11 6  o 268.291 15.264  87.679    9.8462  84.417    12.176  93.843    16.738  262.514 19.348  275.455 25.457  -12.94067      31.97464 
1 1 1 -4  -11 7  o 521.104 40.786  343.317   50.904  343.317   50.904  0.0000    0.0000  521.104 40.786  ?       ?       0.000000       40.78639 
1 1 1 -4  -11 8  o 456.671 22.015  255.344   24.201  238.062   38.965  266.197   30.879  435.126 37.456  464.424 27.666  -29.29758      46.56520 
1 1 1 -4  -11 9  o 283.277 17.055  97.899    11.610  81.785    18.434  108.492   14.947  255.740 30.455  297.495 20.945  -41.75502      36.96167 
1 1 1 -4  -11 10 o 468.251 40.429  276.448   45.256  0.0000    0.0000  276.448   45.256  ?       ?       468.251 40.429  0.000000       40.42869 
1 1 1 -4  -11 11 o 388.508 23.415  184.979   21.860  173.785   30.060  197.544   31.847  373.517 33.697  398.511 33.409  -24.99377      47.45198 
1 1 1 -4  -11 12 o 191.572 16.835  44.880    7.7071  40.154    11.453  48.791    10.419  179.144 27.347  198.933 22.064  -19.78931      35.13853 
1 1 1 -4  -11 13 o 216.048 17.171  56.974    8.8824  49.802    13.615  62.289    11.720  199.708 29.093  225.232 21.827  -25.52368      36.37053 
1 1 1 -4  -11 14 o 230.214 27.242  65.537    14.848  65.537    14.848  0.0000    0.0000  230.214 27.242  ?       ?       0.000000       27.24162 
1 1 1 -4  -11 15 o 271.741 18.937  89.974    12.346  124.278   20.996  71.844    15.264  318.157 27.607  241.446 26.627  76.71126       38.35566 
1 1 1 -4  -11 16 o 728.396 29.337  647.853   51.485  609.539   73.922  683.946   71.748  701.542 43.865  744.817 40.048  -43.27478      59.39677 
1 1 1 -4  -11 17 o 615.140 42.721  468.212   63.051  0.0000    0.0000  468.212   63.051  ?       ?       615.140 42.721  0.000000       42.72142 
1 1 1 -4  -11 18 o 878.781 34.104  946.291   72.217  914.365   108.347 971.813   96.874  855.014 52.745  885.493 45.467  -30.47858      69.63689 
1 1 1 -4  -11 19 o 211.959 14.127  54.612    7.1880  45.086    9.2762  68.927    11.372  191.688 20.355  237.511 20.018  -45.82274      28.54905 
1 1 1 -4  -11 20 o 900.478 46.752  1012.47   101.290 1012.47   101.290 0.0000    0.0000  900.478 46.752  ?       ?       0.000000       46.75235 
1 1 1 -4  -11 21 o 253.903 17.992  78.611    10.958  62.033    12.951  120.368   20.555  224.354 24.298  312.712 27.506  -88.35835      36.70152 
1 1 1 -4  -11 22 o 337.369 22.281  139.190   18.046  134.347   24.340  145.103   26.893  329.438 30.966  341.923 32.988  -12.48495      45.24523 
1 1 1 -4  -11 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -11 24 f 343.132 25.558  145.039   21.020  117.283   29.898  172.168   29.559  303.055 41.991  371.533 33.307  -68.47754      53.59678 
1 1 1 -4  -11 25 o 72.884  27.010  5.1456    6.3131  7.9889    7.6117  -1.1211   11.300  85.121  29.903  76.401  33.129  8.719734       44.62894 
1 1 1 -4  -11 26 o 328.366 26.615  134.154   20.919  120.429   27.635  152.570   32.011  306.209 38.212  344.618 39.170  -38.40930      54.72113 
1 1 1 -4  -11 27 o 390.041 27.854  190.447   26.056  190.447   26.056  0.0000    0.0000  390.041 27.854  ?       ?       0.000000       27.85355 
1 1 1 -4  -11 28 o 272.766 17.056  91.474    11.176  82.109    13.846  108.979   18.930  256.600 22.580  294.002 26.970  -37.40186      35.17484 
1 1 1 -4  -11 29 o 315.811 21.913  124.522   16.604  111.349   25.543  134.163   21.850  289.636 37.402  324.434 28.176  -34.79776      46.82692 
1 1 1 -4  -11 30 o 92.990  35.672  8.7992    11.228  85.157    56.180  5.6223    11.459  211.016 80.073  86.851  35.173  124.1649       87.45757 
1 1 1 -4  -11 31 o 65.892  26.322  3.2290    6.3241  4.9712    7.2452  -2.3459   12.960  73.567  28.540  77.211  34.397  -3.643425      44.69502 
1 1 1 -4  -11 32 o 120.168 27.386  19.406    7.7674  5.0230    9.0554  59.455    15.111  78.135  31.400  210.542 30.625  -132.4068      43.86166 
1 1 1 -4  -11 33 o 237.576 21.255  72.347    12.063  72.347    12.063  0.0000    0.0000  237.576 21.255  ?       ?       0.000000       21.25513 
1 1 1 -4  -11 34 o 110.850 22.116  16.301    5.7112  8.9848    6.5551  39.355    11.636  82.873  27.796  168.915 29.612  -86.04163      40.61405 
1 1 1 -4  -11 35 o 240.565 43.638  91.947    24.411  0.0000    0.0000  91.947    24.411  ?       ?       240.565 43.638  0.000000       43.63828 
1 1 1 -4  -11 36 o 81.328  27.851  8.8084    6.5836  11.062    7.4245  0.5172    14.242  89.269  29.573  79.891  35.791  9.377960       46.42797 
1 1 1 -4  -10 1  o 681.955 34.716  579.889   56.969  571.389   79.757  588.742   81.401  665.710 49.990  675.547 50.271  -9.837280      70.89563 
1 1 1 -4  -10 2  o 483.982 24.245  287.587   28.238  0.0000    0.0000  287.587   28.238  ?       ?       483.982 24.245  0.000000       24.24463 
1 1 1 -4  -10 3  o 72.294  13.749  6.5471    2.3119  6.9613    3.1556  6.0673    3.3969  74.179  17.840  69.590  19.462  4.588699       26.40145 
1 1 1 -4  -10 4  o 347.375 16.835  147.018   14.077  146.794   17.344  147.449   24.095  346.263 20.844  344.726 29.227  1.537292       35.89868 
1 1 1 -4  -10 5  o 248.021 14.250  74.870    8.4965  70.873    13.307  77.622    11.040  239.619 23.296  251.897 18.278  -12.27756      29.61052 
1 1 1 -4  -10 6  o 440.166 35.675  242.717   37.585  242.717   37.585  0.0000    0.0000  440.166 35.675  ?       ?       0.000000       35.67451 
1 1 1 -4  -10 7  o 531.446 24.908  347.011   31.869  328.086   51.311  358.896   40.662  508.494 42.176  537.715 31.460  -29.22101      52.61714 
1 1 1 -4  -10 8  o 265.328 16.689  85.923    10.636  57.501    15.548  110.921   14.582  213.549 31.068  300.894 20.190  -87.34435      37.05177 
1 1 1 -4  -10 9  o 459.679 26.275  260.474   29.038  0.0000    0.0000  260.474   29.038  ?       ?       459.679 26.275  0.000000       26.27464 
1 1 1 -4  -10 10 o 384.761 19.760  180.938   18.293  171.386   23.581  195.374   28.990  372.634 26.383  396.550 30.515  -23.91599      40.33896 
1 1 1 -4  -10 11 o 423.002 18.702  218.258   19.051  211.978   23.523  230.230   32.481  415.599 23.540  430.458 31.472  -14.85895      39.30186 
1 1 1 -4  -10 12 o 457.580 18.210  255.009   20.076  246.086   27.477  265.228   29.405  447.571 25.535  464.453 26.332  -16.88199      36.67982 
1 1 1 -4  -10 13 o 204.595 18.177  51.251    8.8849  51.251    8.8849  0.0000    0.0000  204.595 18.177  ?       ?       0.000000       18.17686 
1 1 1 -4  -10 14 o 651.542 27.006  519.543   42.388  718.625   61.697  341.561   58.336  763.714 33.544  520.553 46.922  243.1613       57.67886 
1 1 1 -4  -10 15 o 342.434 23.715  143.346   19.485  129.072   25.567  163.122   30.094  322.836 33.280  362.923 34.772  -40.08746      48.13121 
1 1 1 -4  -10 16 o 137.934 32.103  24.177    10.489  0.0000    0.0000  24.177    10.489  ?       ?       137.934 32.103  0.000000       32.10321 
1 1 1 -4  -10 17 o 419.187 21.240  213.742   21.425  154.929   32.721  257.880   28.347  353.167 39.027  459.785 25.638  -106.6182      46.69491 
1 1 1 -4  -10 18 o 635.298 28.487  492.671   43.581  432.019   63.325  547.248   60.069  589.937 44.797  666.989 37.454  -77.05237      58.39154 
1 1 1 -4  -10 19 o 447.951 36.052  247.647   38.660  247.647   38.660  0.0000    0.0000  447.951 36.052  ?       ?       0.000000       36.05244 
1 1 1 -4  -10 20 o 558.651 26.786  381.365   36.022  366.442   50.221  397.178   51.696  544.075 38.482  566.706 38.005  -22.63074      54.08549 
1 1 1 -4  -10 21 o 379.870 20.730  175.875   18.939  173.803   23.329  179.878   32.434  376.628 25.813  380.662 35.709  -4.034760      44.06232 
1 1 1 -4  -10 22 o 163.732 17.139  32.875    6.6745  37.130    7.8016  21.257    12.892  173.844 18.892  129.951 38.415  43.89287       42.80947 
1 1 1 -4  -10 23 o 614.561 40.327  472.165   59.503  443.452   90.080  494.393   79.256  579.603 65.522  621.057 53.376  -41.45410      84.51156 
1 1 1 -4  -10 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -10 25 o 480.504 51.656  301.601   58.983  301.601   58.983  0.0000    0.0000  480.504 51.656  ?       ?       0.000000       51.65580 
1 1 1 -4  -10 26 o 369.077 35.489  172.784   31.233  172.784   31.233  0.0000    0.0000  369.077 35.489  ?       ?       0.000000       35.48909 
1 1 1 -4  -10 27 o 258.812 20.806  82.790    12.891  78.603    18.479  86.758    17.991  248.443 31.518  262.226 28.898  -13.78296      42.76029 
1 1 1 -4  -10 28 o 294.449 17.353  106.579   12.281  106.858   15.658  106.132   19.798  293.136 22.292  289.384 28.716  3.751770       36.35328 
1 1 1 -4  -10 29 o 299.363 40.788  120.677   28.713  0.0000    0.0000  120.677   28.713  ?       ?       299.363 40.788  0.000000       40.78758 
1 1 1 -4  -10 30 o 90.038  27.150  10.459    6.3901  12.058    6.9831  2.2261    15.846  96.123  28.236  91.974  39.553  4.148720       48.59717 
1 1 1 -4  -10 31 o 120.526 24.517  19.017    6.8909  24.297    8.6475  9.8306    11.406  135.520 27.374  94.880  36.062  40.64001       45.27454 
1 1 1 -4  -10 32 o 135.210 28.631  24.639    9.0547  24.639    9.0547  0.0000    0.0000  135.210 28.631  ?       ?       0.000000       28.63126 
1 1 1 -4  -10 33 o 224.736 17.175  63.482    9.2481  71.804    10.679  38.527    18.493  238.220 18.719  156.206 45.967  82.01390       49.63209 
1 1 1 -4  -10 34 o 179.740 17.719  41.038    7.5891  41.361    8.5252  39.803    16.658  179.238 20.044  159.543 42.492  19.69545       46.98225 
1 1 1 -4  -10 35 o 124.154 36.907  23.539    11.872  0.0000    0.0000  23.539    11.872  ?       ?       124.154 36.907  0.000000       36.90693 
1 1 1 -4  -9  1  o 23.727  11.539  -3.7247   2.1025  0.0000    0.0000  -3.7247   2.1025  ?       ?       23.727  11.539  0.000000       11.53910 
1 1 1 -4  -9  2  o 751.432 55.239  730.109   99.511  0.0000    0.0000  730.109   99.511  ?       ?       751.432 55.239  0.000000       55.23912 
1 1 1 -4  -9  3  o 345.616 15.325  145.191   12.756  144.659   17.092  145.859   19.164  344.014 20.675  344.902 23.149  -0.8881836     31.03751 
1 1 1 -4  -9  4  o 164.146 11.906  32.792    4.6863  32.585    5.6526  33.246    8.3807  163.305 14.488  163.756 21.734  -0.4509888     26.12045 
1 1 1 -4  -9  5  o 268.300 16.609  87.733    10.706  87.733    10.706  0.0000    0.0000  268.300 16.609  ?       ?       0.000000       16.60895 
1 1 1 -4  -9  6  o 310.660 15.570  117.407   11.640  105.762   17.525  126.600   15.571  292.972 25.017  321.806 20.143  -28.83432      32.11825 
1 1 1 -4  -9  7  o 523.938 25.763  337.219   32.488  234.870   45.793  440.937   46.099  429.241 44.851  596.512 32.129  -167.2704      55.17094 
1 1 1 -4  -9  8  o 282.038 20.918  97.566    14.142  0.0000    0.0000  97.566    14.142  ?       ?       282.038 20.918  0.000000       20.91829 
1 1 1 -4  -9  9  o 160.251 14.648  31.423    5.6045  27.065    8.7440  34.461    7.3016  146.489 25.659  167.270 18.384  -20.78098      31.56482 
1 1 1 -4  -9  10 o 378.795 19.714  175.424   17.966  167.809   29.749  179.796   22.542  365.895 34.068  382.178 24.561  -16.28326      41.99870 
1 1 1 -4  -9  11 o 337.081 20.212  139.090   16.373  142.259   21.460  134.676   25.327  339.270 26.407  328.123 32.394  11.14664       41.79370 
1 1 1 -4  -9  12 o 172.710 24.672  37.250    9.9955  37.250    9.9955  0.0000    0.0000  172.710 24.672  ?       ?       0.000000       24.67247 
1 1 1 -4  -9  13 f 311.302 21.121  118.661   15.780  153.197   21.134  75.152    23.722  352.975 24.962  241.686 42.189  111.2883       49.02046 
1 1 1 -4  -9  14 o 442.263 23.884  239.333   25.407  224.736   38.195  250.918   34.028  424.273 37.680  450.673 31.472  -26.39935      49.09476 
1 1 1 -4  -9  15 o 164.958 19.486  33.494    7.6106  0.0000    0.0000  33.494    7.6106  ?       ?       164.958 19.486  0.000000       19.48601 
1 1 1 -4  -9  16 o 587.257 24.602  420.356   34.802  410.776   44.441  435.547   55.964  578.605 31.938  593.423 39.284  -14.81848      50.62856 
1 1 1 -4  -9  17 o 222.122 14.839  59.974    7.9121  60.198    9.4423  59.447    14.497  222.206 17.749  219.180 28.038  3.025330       33.18364 
1 1 1 -4  -9  18 o 217.626 14.999  57.585    7.8322  59.888    9.1473  51.260    15.161  221.707 17.225  202.511 32.078  19.19542       36.40978 
1 1 1 -4  -9  19 o 546.436 46.330  372.181   60.545  372.181   60.545  0.0000    0.0000  546.436 46.330  ?       ?       0.000000       46.33049 
1 1 1 -4  -9  20 o 348.932 24.251  148.840   20.302  143.721   28.434  154.164   28.996  340.508 35.091  352.937 34.468  -12.42938      49.18757 
1 1 1 -4  -9  21 o 509.778 31.599  319.677   38.699  338.804   55.819  301.975   53.699  520.027 44.900  490.348 45.894  29.67899       64.20479 
1 1 1 -4  -9  22 o 259.587 32.491  84.013    19.918  0.0000    0.0000  84.013    19.918  ?       ?       259.587 32.491  0.000000       32.49117 
1 1 1 -4  -9  23 f 125.206 19.484  19.503    5.6982  23.001    6.8693  11.787    10.203  135.789 21.683  101.531 34.674  34.25850       40.89537 
1 1 1 -4  -9  24 o 311.076 18.762  118.137   14.025  123.632   17.097  106.828   24.525  317.500 22.449  291.462 35.591  26.03751       42.07979 
1 1 1 -4  -9  25 o 630.687 76.506  559.501   114.111 559.501   114.111 0.0000    0.0000  630.687 76.506  ?       ?       0.000000       76.50594 
1 1 1 -4  -9  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -9  27 o 285.369 22.966  101.010   15.689  90.516    20.801  114.857   23.895  266.227 33.074  300.074 33.558  -33.84689      47.11701 
1 1 1 -4  -9  28 o 231.339 36.696  70.232    19.812  0.0000    0.0000  70.232    19.812  ?       ?       231.339 36.696  0.000000       36.69619 
1 1 1 -4  -9  29 o 379.870 20.826  179.314   19.026  177.314   23.416  183.201   32.641  374.750 26.044  373.093 36.713  1.656982       45.01247 
1 1 1 -4  -9  30 o 358.554 19.629  159.953   16.927  160.377   22.705  159.423   25.396  354.594 26.719  350.906 30.273  3.687683       40.37778 
1 1 1 -4  -9  31 o 108.219 27.884  15.627    7.3305  15.627    7.3305  0.0000    0.0000  108.219 27.884  ?       ?       0.000000       27.88432 
1 1 1 -4  -9  32 o 233.581 22.215  69.709    12.377  71.503    15.554  66.612    20.436  232.769 28.256  215.162 40.834  17.60654       49.65711 
1 1 1 -4  -9  33 o 99.914  24.972  13.443    6.0064  10.154    7.4710  19.455    10.100  88.167  29.675  117.013 33.841  -28.84531      45.00901 
1 1 1 -4  -9  34 o 175.161 39.175  46.069    16.151  0.0000    0.0000  46.069    16.151  ?       ?       175.161 39.175  0.000000       39.17536 
1 1 1 -4  -9  35 o 275.641 18.733  97.297    12.392  102.064   14.554  84.726    23.631  279.617 21.729  229.906 44.179  49.71136       49.23349 
1 1 1 -4  -8  1  o 446.830 22.007  243.766   23.667  0.0000    0.0000  243.766   23.667  ?       ?       446.830 22.007  0.000000       22.00734 
1 1 1 -4  -8  2  o 422.605 15.405  216.792   15.691  224.188   21.994  209.125   22.392  428.683 21.318  413.745 22.501  14.93860       30.99648 
1 1 1 -4  -8  3  o 199.733 11.351  48.421    5.4511  47.585    8.7583  48.949    6.9644  197.078 18.629  200.482 14.487  -3.403687      23.59865 
1 1 1 -4  -8  4  o 88.367  21.273  9.8802    4.4836  9.8802    4.4836  0.0000    0.0000  88.367  21.273  ?       ?       0.000000       21.27338 
1 1 1 -4  -8  5  o 403.085 18.519  197.752   17.974  186.302   25.774  208.592   25.078  389.251 27.605  412.569 25.299  -23.31857      37.44466 
1 1 1 -4  -8  6  o 276.096 14.436  92.625    9.5892  69.036    14.212  112.339   12.992  236.437 25.290  303.653 17.801  -67.21593      30.92655 
1 1 1 -4  -8  7  o 82.773  17.884  8.6407    3.4692  0.0000    0.0000  8.6407    3.4692  ?       ?       82.773  17.884  0.000000       17.88356 
1 1 1 -4  -8  8  o 528.672 25.484  342.787   32.430  330.183   55.315  349.389   40.032  510.228 45.379  531.625 31.330  -21.39673      55.14298 
1 1 1 -4  -8  9  o 114.233 19.036  16.301    5.0651  17.013    6.8167  15.424    7.5683  115.694 25.126  109.957 28.334  5.737442       37.86985 
1 1 1 -4  -8  10 o 173.568 13.624  36.757    5.6632  31.577    9.4783  39.633    7.0624  158.518 25.642  179.852 16.447  -21.33424      30.46333 
1 1 1 -4  -8  11 o 568.584 47.327  415.492   64.377  415.492   64.377  0.0000    0.0000  568.584 47.327  ?       ?       0.000000       47.32682 
1 1 1 -4  -8  12 o 515.623 23.622  326.208   29.327  474.243   44.159  209.394   39.227  619.155 29.628  406.207 40.541  212.9480       50.21342 
1 1 1 -4  -8  13 o 248.127 17.973  75.280    10.693  77.029    15.017  73.481    15.230  249.477 25.282  243.349 26.343  6.128464       36.51208 
1 1 1 -4  -8  14 o 600.998 38.025  450.811   54.890  0.0000    0.0000  450.811   54.890  ?       ?       600.998 38.025  0.000000       38.02549 
1 1 1 -4  -8  15 o 265.921 13.747  85.863    8.7959  87.618    12.445  84.112    12.434  267.868 19.375  262.362 19.776  5.505585       27.68474 
1 1 1 -4  -8  16 o 248.036 13.177  74.654    7.8622  77.740    10.871  71.270    11.385  252.573 17.944  241.536 19.695  11.03709       26.64363 
1 1 1 -4  -8  17 o 648.610 28.305  513.703   44.217  483.850   65.005  539.409   60.321  624.632 43.376  661.706 37.918  -37.07397      57.61308 
1 1 1 -4  -8  18 o 379.522 32.566  177.196   29.551  177.196   29.551  0.0000    0.0000  379.522 32.566  ?       ?       0.000000       32.56643 
1 1 1 -4  -8  19 o 422.923 20.584  217.495   20.954  200.760   33.709  228.034   26.750  403.472 34.951  432.197 25.753  -28.72479      43.41401 
1 1 1 -4  -8  20 o 201.615 16.523  49.572    7.9721  65.519    13.575  41.178    9.8493  230.746 24.755  182.676 22.830  48.07027       33.67532 
1 1 1 -4  -8  21 o 355.031 24.047  154.170   20.490  0.0000    0.0000  154.170   20.490  ?       ?       355.031 24.047  0.000000       24.04736 
1 1 1 -4  -8  22 f 186.598 15.349  42.478    6.8534  42.434    8.1491  42.587    12.667  186.073 18.380  184.296 29.461  1.776260       34.72451 
1 1 1 -4  -8  23 o 176.836 19.674  38.482    8.2571  41.097    11.051  35.178    12.424  181.603 25.941  166.423 32.086  15.18048       41.26085 
1 1 1 -4  -8  24 o 579.610 46.816  427.331   64.953  427.331   64.953  0.0000    0.0000  579.610 46.816  ?       ?       0.000000       46.81571 
1 1 1 -4  -8  25 o 208.276 17.531  53.156    8.7335  49.302    13.016  56.311    11.778  198.215 27.977  213.247 23.254  -15.03198      36.37966 
1 1 1 -4  -8  26 o 160.548 77.621  -91.8093  91.568  -91.8093  91.568  0.0000    0.0000  160.548 77.621  ?       ?       0.000000       77.62080 
1 1 1 -4  -8  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -8  28 o 60.305  23.943  2.5305    5.2012  3.5629    5.9302  -0.9114   10.828  66.243  25.786  74.233  32.307  -7.989647      41.33600 
1 1 1 -4  -8  29 o 452.677 27.696  259.908   30.123  280.884   48.645  246.862   38.363  453.375 45.038  433.029 37.052  20.34543       58.32024 
1 1 1 -4  -8  30 f 273.747 32.670  98.525    21.166  98.525    21.166  0.0000    0.0000  273.747 32.670  ?       ?       0.000000       32.66994 
1 1 1 -4  -8  31 o 207.737 15.744  53.496    7.8374  53.888    9.0731  52.345    15.556  207.560 18.293  196.589 34.006  10.97063       38.61451 
1 1 1 -4  -8  32 o 87.483  24.201  10.115    5.2837  12.313    6.3645  5.2407    9.4774  95.942  26.569  79.626  32.080  16.31596       41.65334 
1 1 1 -4  -8  33 o 69.434  31.145  -2.1939   10.822  0.0000    0.0000  -2.1939   10.822  ?       ?       69.434  31.145  0.000000       31.14540 
1 1 1 -4  -8  34 o 63.056  25.109  3.3521    5.7364  -5.3937   6.9908  21.378    10.036  50.197  23.428  121.635 33.238  -71.43874      40.66510 
1 1 1 -4  -8  35 f 100.113 19.994  13.265    4.6632  17.989    5.1203  -9.7099   11.291  117.591 18.658  60.563  28.726  57.02832       34.25412 
1 1 1 -4  -7  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -7  2  o 376.571 21.868  173.012   19.795  174.986   27.686  170.948   28.315  376.802 30.700  372.116 31.823  4.685150       44.21767 
1 1 1 -4  -7  3  o 419.342 25.267  215.105   25.461  215.105   25.461  0.0000    0.0000  419.342 25.267  ?       ?       0.000000       25.26694 
1 1 1 -4  -7  4  o 451.854 24.777  249.528   26.925  244.408   37.715  254.849   38.451  444.336 35.452  453.807 35.375  -9.470856      50.08232 
1 1 1 -4  -7  5  o 234.443 18.151  67.086    10.193  61.398    14.092  73.329    14.763  222.730 26.740  243.941 25.440  -21.21063      36.90873 
1 1 1 -4  -7  6  o 817.113 45.753  836.068   89.897  842.793   150.561 832.342   112.066 792.295 79.798  806.639 57.931  -14.34399      98.60957 
1 1 1 -4  -7  7  o 265.017 23.432  86.239    14.838  0.0000    0.0000  86.239    14.838  ?       ?       265.017 23.432  0.000000       23.43222 
1 1 1 -4  -7  8  o 326.474 13.785  129.349   10.840  123.281   15.173  135.677   15.493  317.786 19.876  333.537 19.323  -15.75055      27.72104 
1 1 1 -4  -7  9  o 91.083  13.637  10.273    2.9066  11.045    3.3901  8.1309    5.6471  94.214  15.439  81.893  25.676  12.32068       29.95981 
1 1 1 -4  -7  10 o 697.591 35.966  606.747   60.367  606.747   60.367  0.0000    0.0000  697.591 35.966  ?       ?       0.000000       35.96560 
1 1 1 -4  -7  11 o 288.332 18.087  101.577   12.527  134.415   17.813  69.447    17.620  330.852 22.434  234.864 31.899  95.98802       38.99757 
1 1 1 -4  -7  12 o 196.982 16.893  47.533    7.9563  44.513    11.031  50.807    11.486  188.961 24.777  202.264 23.989  -13.30312      34.48740 
1 1 1 -4  -7  13 o 485.274 40.745  297.918   47.295  0.0000    0.0000  297.918   47.295  ?       ?       485.274 40.745  0.000000       40.74522 
1 1 1 -4  -7  14 o 58.557  19.964  3.8446    3.3819  3.2266    4.3750  4.7623    5.3309  59.683  22.412  68.643  24.921  -8.959976      33.51638 
1 1 1 -4  -7  15 o 223.067 12.175  60.405    6.5317  58.382    8.9738  62.684    9.5254  218.676 17.135  226.575 17.550  -7.899200      24.52775 
1 1 1 -4  -7  16 o 452.394 19.369  248.865   21.105  251.127   31.440  247.010   28.474  452.432 28.936  449.307 26.366  3.125092       39.14632 
1 1 1 -4  -7  17 f 181.688 24.149  40.824    10.330  40.824    10.330  0.0000    0.0000  181.688 24.149  ?       ?       0.000000       24.14865 
1 1 1 -4  -7  18 o 468.615 26.611  268.051   29.983  259.092   42.586  276.858   42.220  457.812 38.898  473.812 37.207  -16.00070      53.82766 
1 1 1 -4  -7  19 o 67.928  21.253  5.5426    3.8714  5.8620    4.7163  4.8829    6.7785  71.244  23.569  74.020  27.875  -2.776215      36.50391 
1 1 1 -4  -7  20 o 343.844 31.127  145.665   25.560  0.0000    0.0000  145.665   25.560  ?       ?       343.844 31.127  0.000000       31.12699 
1 1 1 -4  -7  21 o 242.482 15.434  71.515    8.9881  70.332    10.799  74.183    16.215  240.021 18.785  244.942 27.918  -4.920639      33.65014 
1 1 1 -4  -7  22 o 289.175 17.579  101.833   12.214  100.753   20.740  102.407   15.113  285.115 30.610  289.315 21.797  -4.200287      37.57805 
1 1 1 -4  -7  23 o 433.888 42.226  236.872   43.674  236.872   43.674  0.0000    0.0000  433.888 42.226  ?       ?       0.000000       42.22625 
1 1 1 -4  -7  24 o 320.257 18.757  125.181   14.439  124.709   18.000  126.034   24.184  318.644 23.565  318.095 31.922  0.5486145      39.67767 
1 1 1 -4  -7  25 f 231.073 14.537  65.071    8.0687  60.453    10.525  71.654    12.566  221.753 19.871  241.153 21.819  -19.40031      29.51101 
1 1 1 -4  -7  26 o 396.305 36.845  199.700   34.849  0.0000    0.0000  199.700   34.849  ?       ?       396.305 36.845  0.000000       36.84531 
1 1 1 -4  -7  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -7  28 o 226.778 17.814  63.447    9.6749  59.740    14.763  66.239    12.809  216.223 29.012  229.994 23.394  -13.77094      37.26856 
1 1 1 -4  -7  29 o 99.615  21.399  12.767    4.9928  10.389    5.5952  22.057    11.061  89.652  24.943  128.134 34.845  -38.48164      42.85206 
1 1 1 -4  -7  30 o 263.986 28.681  90.091    17.986  90.024    19.434  90.491    47.480  262.270 31.310  222.655 74.809  39.61412       81.09666 
1 1 1 -4  -7  31 o 128.967 19.352  21.151    5.8398  14.252    7.4657  32.028    9.3735  103.248 28.844  156.691 25.667  -53.44328      38.61034 
1 1 1 -4  -7  32 f 99.113  34.526  12.785    10.134  0.0000    0.0000  12.785    10.134  ?       ?       99.113  34.526  0.000000       34.52607 
1 1 1 -4  -7  33 o 100.144 17.116  12.865    3.9897  12.771    4.4685  13.235    8.8589  99.016  19.387  98.434  32.290  0.5824890      37.66287 
1 1 1 -4  -7  34 o 182.876 20.453  43.224    8.8758  38.133    11.519  50.663    13.924  165.730 29.890  190.320 31.399  -24.59010      43.35075 
1 1 1 -4  -7  35 o 88.068  27.058  10.697    6.3074  10.697    6.3074  0.0000    0.0000  88.068  27.058  ?       ?       0.000000       27.05814 
1 1 1 -4  -6  1  o 201.648 15.275  49.525    7.3810  50.189    10.221  48.802    10.670  202.167 21.259  199.101 22.597  3.066360       31.02528 
1 1 1 -4  -6  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -6  3  o 603.146 43.086  452.610   62.326  452.610   62.326  0.0000    0.0000  603.146 43.086  ?       ?       0.000000       43.08605 
1 1 1 -4  -6  4  o 615.137 22.210  460.536   32.929  449.837   43.017  475.679   51.176  606.050 29.489  621.723 34.227  -15.67255      45.17819 
1 1 1 -4  -6  5  o 216.235 14.717  56.878    7.6372  46.572    11.240  65.717    10.409  194.077 24.536  231.993 18.744  -37.91641      30.87678 
1 1 1 -4  -6  6  o 594.611 41.141  439.568   58.695  0.0000    0.0000  439.568   58.695  ?       ?       594.611 41.141  0.000000       41.14112 
1 1 1 -4  -6  7  o 582.808 23.400  414.235   32.858  397.491   47.087  430.126   45.872  567.489 34.532  591.219 32.261  -23.72955      47.25694 
1 1 1 -4  -6  8  o 530.202 21.194  342.494   27.074  316.006   37.562  371.137   39.060  506.621 30.856  549.615 29.545  -42.99384      42.72049 
1 1 1 -4  -6  9  o 586.044 35.782  426.163   50.385  426.163   50.385  0.0000    0.0000  586.044 35.782  ?       ?       0.000000       35.78223 
1 1 1 -4  -6  10 o 308.984 16.442  116.240   12.221  171.048   20.867  87.629    15.077  373.558 23.253  266.818 23.650  106.7401       33.16686 
1 1 1 -4  -6  11 o 202.677 13.493  50.028    6.5649  58.949    11.547  45.767    7.9801  218.571 22.189  193.245 17.287  25.32610       28.12860 
1 1 1 -4  -6  12 o 142.201 12.780  24.709    4.3408  26.749    7.5064  23.684    5.3207  146.392 21.912  138.673 16.197  7.719055       27.24866 
1 1 1 -4  -6  13 o 304.349 18.801  113.243   13.747  0.0000    0.0000  113.243   13.747  ?       ?       304.349 18.801  0.000000       18.80145 
1 1 1 -4  -6  14 o 733.716 30.217  664.516   53.410  631.935   77.092  694.591   74.066  705.696 45.491  743.011 41.454  -37.31543      61.54618 
1 1 1 -4  -6  15 o 538.266 24.150  354.296   31.302  348.586   46.838  358.905   42.080  529.405 36.877  538.981 32.489  -9.576111      49.14748 
1 1 1 -4  -6  16 o 420.795 26.994  216.958   27.279  216.958   27.279  0.0000    0.0000  420.795 26.994  ?       ?       0.000000       26.99405 
1 1 1 -4  -6  17 o 550.439 24.839  369.297   32.923  357.629   45.486  382.135   47.714  539.054 35.143  557.132 35.661  -18.07855      50.06720 
1 1 1 -4  -6  18 o 911.290 48.901  1032.33   107.191 992.045   152.618 1071.55   150.586 878.197 72.632  915.892 68.600  -37.69476      99.90733 
1 1 1 -4  -6  19 o 195.414 25.167  47.184    11.598  0.0000    0.0000  47.184    11.598  ?       ?       195.414 25.167  0.000000       25.16739 
1 1 1 -4  -6  20 o 628.740 24.505  481.665   37.126  466.028   54.445  495.255   50.756  614.840 36.848  635.114 33.218  -20.27380      49.61049 
1 1 1 -4  -6  21 o 477.721 29.779  280.200   34.174  291.493   50.118  270.386   46.721  482.801 43.462  465.385 42.036  17.41583       60.46468 
1 1 1 -4  -6  22 o 509.776 30.176  319.555   36.972  336.545   46.978  291.909   59.927  520.593 37.632  478.202 52.785  42.39139       64.82615 
1 1 1 -4  -6  23 o 288.453 31.451  103.462   21.548  103.462   21.548  0.0000    0.0000  288.453 31.451  ?       ?       0.000000       31.45134 
1 1 1 -4  -6  24 o 741.521 36.218  684.586   64.641  679.425   83.604  692.258   101.929 730.672 47.654  728.272 58.464  2.400452       75.42471 
1 1 1 -4  -6  25 o 48.219  21.244  -1.3366   4.8110  1.7455    5.6978  -8.9913   8.9794  60.553  24.698  56.030  26.280  4.522255       36.06457 
1 1 1 -4  -6  26 o 233.832 28.966  68.841    16.003  0.0000    0.0000  68.841    16.003  ?       ?       233.832 28.966  0.000000       28.96619 
1 1 1 -4  -6  27 o 72.798  22.639  6.5144    4.3996  6.8932    5.0498  5.3211    8.9635  75.514  24.351  80.920  31.644  -5.406853      39.92861 
1 1 1 -4  -6  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -6  29 o 155.343 23.911  30.818    8.6802  30.818    8.6802  0.0000    0.0000  155.343 23.911  ?       ?       0.000000       23.91087 
1 1 1 -4  -6  30 o 192.148 16.730  45.835    7.6836  52.712    11.833  40.821    10.103  203.065 24.640  178.634 24.037  24.43074       34.42236 
1 1 1 -4  -6  31 o 185.000 14.231  42.307    6.3074  42.159    7.3285  42.731    12.388  183.872 16.691  179.300 29.653  4.571289       34.02768 
1 1 1 -4  -6  32 f 213.007 22.446  58.308    11.369  -30.6155  91.277  59.709    11.459  141.823 70.329  215.638 22.333  -73.81497      73.79025 
1 1 1 -4  -6  33 o 272.224 20.127  94.560    13.134  103.599   20.179  87.916    17.300  275.397 30.881  255.703 28.509  19.69440       42.02898 
1 1 1 -4  -6  34 o 185.944 26.597  46.713    11.600  0.0672    91.695  47.472    11.694  134.302 67.210  187.479 26.580  -53.17715      72.27524 
1 1 1 -4  -6  35 o 102.276 25.137  14.430    6.1618  14.259    6.2831  18.734    31.515  101.455 25.644  118.443 53.138  -16.98787      59.00168 
1 1 1 -4  -5  1  o 219.850 9.6568  58.528    5.1130  57.911    7.1942  59.158    7.2682  218.337 13.718  220.684 13.710  -2.346283      19.39400 
1 1 1 -4  -5  2  o 211.659 22.508  55.036    11.325  55.036    11.325  0.0000    0.0000  211.659 22.508  ?       ?       0.000000       22.50810 
1 1 1 -4  -5  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -5  4  o 173.624 11.163  36.599    4.6545  26.300    7.5689  42.862    5.9026  145.495 22.254  187.769 13.103  -42.27425      25.82511 
1 1 1 -4  -5  5  o 391.571 22.178  186.904   20.880  0.0000    0.0000  186.904   20.880  ?       ?       391.571 22.178  0.000000       22.17766 
1 1 1 -4  -5  6  o 154.615 13.827  29.165    5.1070  26.265    6.9537  32.560    7.5249  145.706 20.320  162.646 19.556  -16.93979      28.20140 
1 1 1 -4  -5  7  o 354.860 13.290  152.621   11.365  145.330   16.054  159.947   16.093  345.484 19.324  362.627 18.442  -17.14224      26.71217 
1 1 1 -4  -5  8  o 373.389 26.652  171.060   23.867  171.060   23.867  0.0000    0.0000  373.389 26.652  ?       ?       0.000000       26.65170 
1 1 1 -4  -5  9  o 340.409 22.724  141.784   18.568  143.040   20.578  136.279   43.078  341.411 25.142  322.557 57.423  18.85330       62.68627 
1 1 1 -4  -5  10 o 344.714 13.658  144.208   11.344  161.787   16.259  127.532   15.835  364.359 18.544  323.040 20.409  41.31863       27.57525 
1 1 1 -4  -5  11 o 697.164 28.367  598.955   47.646  571.615   68.436  624.673   66.375  672.657 42.357  705.570 39.119  -32.91266      57.65738 
1 1 1 -4  -5  12 f 746.630 34.353  694.785   61.757  0.0000    0.0000  694.785   61.757  ?       ?       746.630 34.353  0.000000       34.35332 
1 1 1 -4  -5  13 o 446.712 21.396  244.269   23.008  225.950   33.400  260.812   31.739  425.629 32.756  459.091 28.781  -33.46240      43.60405 
1 1 1 -4  -5  14 o 196.949 16.331  47.431    7.6952  50.050    10.777  44.707    10.992  201.215 22.573  189.602 24.592  11.61392       33.38115 
1 1 1 -4  -5  15 f 447.564 25.874  245.694   27.838  245.694   27.838  0.0000    0.0000  447.564 25.874  ?       ?       0.000000       25.87351 
1 1 1 -4  -5  16 o 350.280 17.465  149.159   14.723  135.149   24.188  157.405   18.557  330.905 30.624  359.219 21.496  -28.31351      37.41558 
1 1 1 -4  -5  17 o 521.448 28.301  332.449   35.495  277.780   57.627  365.870   45.057  469.396 51.707  545.493 34.388  -76.09683      62.09801 
1 1 1 -4  -5  18 f 357.752 27.386  156.689   23.473  0.0000    0.0000  156.689   23.473  ?       ?       357.752 27.386  0.000000       27.38572 
1 1 1 -4  -5  19 o 708.906 35.499  617.016   60.561  644.197   118.639 607.437   70.429  707.492 70.391  701.099 41.799  6.393250       81.86629 
1 1 1 -4  -5  20 o 357.759 21.229  155.960   18.253  155.730   28.767  156.115   23.616  354.925 33.986  356.785 27.633  -1.859741      43.80229 
1 1 1 -4  -5  21 o 278.163 16.066  94.076    10.743  99.091    13.340  84.818    18.123  285.034 19.503  261.834 29.164  23.20004       35.08426 
1 1 1 -4  -5  22 o 641.204 62.861  533.488   96.061  533.488   96.061  0.0000    0.0000  641.204 62.861  ?       ?       0.000000       62.86092 
1 1 1 -4  -5  23 o 525.996 26.999  339.533   34.170  367.527   53.707  320.494   44.291  541.462 41.399  507.613 36.382  33.84933       55.11389 
1 1 1 -4  -5  24 o 568.348 28.762  398.226   39.338  371.939   50.965  436.967   61.871  544.463 39.031  587.445 43.944  -42.98102      58.77507 
1 1 1 -4  -5  25 o 561.813 44.548  404.487   59.928  0.0000    0.0000  404.487   59.928  ?       ?       561.813 44.548  0.000000       44.54768 
1 1 1 -4  -5  26 o 538.368 28.277  360.736   36.624  370.689   62.621  355.561   45.151  529.772 49.536  529.934 35.496  -0.1619873     60.94046 
1 1 1 -4  -5  27 o 153.124 13.860  28.767    5.0684  29.117    5.7551  27.559    10.700  153.706 15.730  145.441 31.394  8.265442       35.11489 
1 1 1 -4  -5  28 o 114.212 24.188  16.818    6.4617  16.818    6.4617  0.0000    0.0000  114.212 24.188  ?       ?       0.000000       24.18844 
1 1 1 -4  -5  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -5  30 o 220.604 13.977  59.873    7.4056  59.767    9.0753  60.085    12.812  219.327 17.279  216.664 24.948  2.662598       30.34701 
1 1 1 -4  -5  31 o 178.109 28.422  41.968    11.811  0.0000    0.0000  41.968    11.811  ?       ?       178.109 28.422  0.000000       28.42180 
1 1 1 -4  -5  32 o 216.010 17.683  58.669    9.1412  54.651    13.151  62.426    12.716  202.841 27.567  219.006 24.467  -16.16447      36.85854 
1 1 1 -4  -5  33 o 74.925  24.341  7.2229    5.0402  7.8442    6.3634  6.1770    8.2564  78.973  27.368  77.811  30.387  1.161934       40.89423 
1 1 1 -4  -5  34 o 57.136  24.396  0.8847    5.9495  0.8847    5.9495  0.0000    0.0000  57.136  24.396  ?       ?       0.000000       24.39590 
1 1 1 -4  -5  35 o 143.374 20.643  26.969    6.9397  37.902    8.7969  8.9524    11.292  169.488 22.019  88.263  35.202  81.22508       41.52063 
1 1 1 -4  -4  1  o 267.270 19.045  87.067    12.208  87.067    12.208  0.0000    0.0000  267.270 19.045  ?       ?       0.000000       19.04453 
1 1 1 -4  -4  2  o 247.820 15.275  74.639    9.0947  78.650    15.085  72.349    11.400  253.024 25.021  243.439 19.561  9.584717       31.76005 
1 1 1 -4  -4  3  o 316.605 16.681  121.772   12.706  111.060   20.860  128.090   16.020  300.304 29.138  324.215 20.573  -23.91071      35.66881 
1 1 1 -4  -4  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -4  5  o 495.001 17.474  297.322   20.850  306.700   27.479  284.598   32.009  501.860 22.739  482.395 27.599  19.46506       35.76033 
1 1 1 -4  -4  6  o 327.214 14.557  129.871   11.471  122.582   15.794  138.009   16.688  317.078 20.746  336.534 20.639  -19.45648      29.26394 
1 1 1 -4  -4  7  o 251.535 17.583  77.083    10.610  75.334    14.148  79.330    16.039  247.669 23.961  253.727 26.577  -6.058548      35.78371 
1 1 1 -4  -4  8  o 440.772 26.451  237.887   28.018  237.887   28.018  0.0000    0.0000  440.772 26.451  ?       ?       0.000000       26.45078 
1 1 1 -4  -4  9  o 316.303 11.792  121.227   8.9892  160.687   13.134  86.449    12.330  363.840 14.984  266.067 19.326  97.77335       24.45456 
1 1 1 -4  -4  10 o 326.840 19.897  130.429   15.625  122.239   22.256  138.390   21.942  314.165 29.696  335.052 27.365  -20.88693      40.38169 
1 1 1 -4  -4  11 o 600.218 30.226  445.206   43.659  0.0000    0.0000  445.206   43.659  ?       ?       600.218 30.226  0.000000       30.22633 
1 1 1 -4  -4  12 o 391.872 18.173  187.334   17.146  156.473   26.292  210.172   22.617  354.418 31.041  413.929 22.720  -59.51169      38.46696 
1 1 1 -4  -4  13 o 358.317 16.467  156.391   14.207  137.676   18.896  180.727   21.548  334.539 23.547  383.553 23.381  -49.01456      33.18314 
1 1 1 -4  -4  14 o 156.715 20.218  30.407    7.4714  30.407    7.4714  0.0000    0.0000  156.715 20.218  ?       ?       0.000000       20.21790 
1 1 1 -4  -4  15 o 432.125 19.362  227.450   20.149  216.975   27.724  239.176   29.333  420.117 27.485  441.113 27.683  -20.99661      39.01014 
1 1 1 -4  -4  16 o 442.651 25.069  239.472   26.681  209.479   35.405  278.891   40.589  411.148 36.032  474.940 35.659  -63.79199      50.69403 
1 1 1 -4  -4  17 o 545.845 24.062  362.892   31.631  359.716   47.133  365.494   42.666  540.381 36.340  545.805 32.526  -5.424072      48.77024 
1 1 1 -4  -4  18 o 352.282 30.152  152.400   25.398  0.0000    0.0000  152.400   25.398  ?       ?       352.282 30.152  0.000000       30.15221 
1 1 1 -4  -4  19 o 603.686 29.339  445.394   42.632  395.518   69.855  474.996   53.816  561.309 52.145  621.564 36.017  -60.25500      63.37413 
1 1 1 -4  -4  20 o 518.401 29.375  329.187   36.614  310.544   49.937  350.859   53.842  499.745 41.772  531.184 42.336  -31.43930      59.47429 
1 1 1 -4  -4  21 o 678.939 59.298  590.276   96.221  590.276   96.221  0.0000    0.0000  678.939 59.298  ?       ?       0.000000       59.29753 
1 1 1 -4  -4  22 o 232.024 14.665  65.484    8.1729  63.744    9.9342  69.128    14.377  228.439 18.162  236.644 25.570  -8.205231      31.36423 
1 1 1 -4  -4  23 o 78.002  21.713  7.6286    4.2386  6.3111    5.1784  10.303    7.3781  73.970  24.704  92.385  29.398  -18.41508      38.39936 
1 1 1 -4  -4  24 f 649.279 49.679  541.093   77.281  0.0000    0.0000  541.093   77.281  ?       ?       649.279 49.679  0.000000       49.67907 
1 1 1 -4  -4  25 o 88.917  20.948  10.050    4.4224  7.9150    5.4282  14.265    7.6264  80.486  25.164  105.707 29.010  -25.22166      38.40314 
1 1 1 -4  -4  26 o 336.958 17.253  138.924   13.989  146.346   26.497  136.057   16.471  340.126 32.670  332.498 20.620  7.628204       38.63319 
1 1 1 -4  -4  27 o 308.833 22.591  118.396   16.727  118.396   16.727  0.0000    0.0000  308.833 22.591  ?       ?       0.000000       22.59085 
1 1 1 -4  -4  28 o 172.329 17.541  36.832    7.1961  35.452    9.6450  38.565    10.808  166.894 24.681  173.501 26.653  -6.606766      36.32537 
1 1 1 -4  -4  29 o 159.099 16.607  31.451    6.2849  27.595    8.4793  36.152    9.3625  146.332 24.892  168.395 23.683  -22.06300      34.35838 
1 1 1 -4  -4  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -4  31 o 240.975 16.716  72.335    9.6648  75.370    16.359  70.707    11.979  238.930 28.950  236.017 21.250  2.912857       35.91186 
1 1 1 -4  -4  32 o 102.584 21.411  13.827    5.1310  15.024    6.8426  12.290    7.7555  105.205 26.853  95.425  30.113  9.780182       40.34708 
1 1 1 -4  -4  33 o 68.702  24.601  5.5489    5.1733  5.5489    5.1733  0.0000    0.0000  68.702  24.601  ?       ?       0.000000       24.60098 
1 1 1 -4  -4  34 o 165.621 18.720  35.298    7.3539  35.033    10.161  35.589    10.657  159.725 27.333  160.114 28.618  -0.3890228     39.57383 
1 1 1 -4  -3  1  o 530.271 18.563  341.356   23.727  322.297   31.241  367.333   36.474  513.991 25.254  548.251 27.645  -34.26031      37.44356 
1 1 1 -4  -3  2  o 352.987 15.204  151.136   12.927  133.196   18.301  168.998   18.261  330.245 23.100  372.616 20.377  -42.37119      30.80320 
1 1 1 -4  -3  3  o 147.266 17.227  26.635    6.0091  0.0000    0.0000  26.635    6.0091  ?       ?       147.266 17.227  0.000000       17.22679 
1 1 1 -4  -3  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -3  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -3  6  o 133.973 9.1438  21.791    2.9398  25.150    5.4148  20.387    3.5006  143.229 15.928  129.357 11.323  13.87195       19.54313 
1 1 1 -4  -3  7  o 210.117 21.128  54.158    10.572  54.158    10.572  0.0000    0.0000  210.117 21.128  ?       ?       0.000000       21.12825 
1 1 1 -4  -3  8  o 173.618 11.271  36.609    4.6989  61.628    8.1523  24.162    5.7502  225.060 15.091  140.101 17.372  84.95891       23.01167 
1 1 1 -4  -3  9  o 761.226 34.657  715.183   63.524  694.403   81.496  747.355   101.405 744.143 45.582  765.499 55.242  -21.35553      71.61933 
1 1 1 -4  -3  10 o 685.695 49.771  597.835   81.832  0.0000    0.0000  597.835   81.832  ?       ?       685.695 49.771  0.000000       49.77128 
1 1 1 -4  -3  11 o 769.014 25.987  725.933   48.178  692.864   68.411  758.472   67.859  744.132 38.208  780.089 36.130  -35.95740      52.58510 
1 1 1 -4  -3  12 o 563.920 23.074  389.751   31.347  347.381   40.613  452.195   49.304  528.650 31.971  602.257 34.048  -73.60663      46.70553 
1 1 1 -4  -3  13 f 247.473 25.677  75.933    15.118  75.933    15.118  0.0000    0.0000  247.473 25.677  ?       ?       0.000000       25.67670 
1 1 1 -4  -3  14 f 93.152  11.685  10.670    2.5702  10.670    2.5702  0.0000    0.0000  93.152  11.685  ?       ?       0.000000       11.68502 
1 1 1 -4  -3  15 o 210.925 15.392  54.217    7.7840  52.761    11.463  55.463    10.604  206.770 23.372  212.507 20.940  -5.736374      31.38059 
1 1 1 -4  -3  16 f 308.717 20.152  116.193   14.938  119.172   22.618  113.888   19.893  310.715 30.546  304.357 27.366  6.358551       41.01114 
1 1 1 -4  -3  17 o 272.838 21.807  90.930    14.244  0.0000    0.0000  90.930    14.244  ?       ?       272.838 21.807  0.000000       21.80663 
1 1 1 -4  -3  18 o 440.463 25.586  236.664   27.091  232.092   41.309  240.114   35.886  432.932 39.973  441.950 33.892  -9.018066      52.40752 
1 1 1 -4  -3  19 o 421.061 19.126  215.396   19.391  216.739   28.086  214.173   26.806  420.882 27.796  418.596 26.664  2.285950       38.51737 
1 1 1 -4  -3  20 o 296.678 30.457  108.700   21.505  108.700   21.505  0.0000    0.0000  296.678 30.457  ?       ?       0.000000       30.45685 
1 1 1 -4  -3  21 o 203.330 13.525  50.269    6.6016  49.652    8.1477  51.448    11.263  201.663 16.890  204.296 23.250  -2.633804      28.73708 
1 1 1 -4  -3  22 o 134.919 16.720  22.415    5.3296  24.211    7.5413  20.622    7.5332  139.135 23.272  127.803 25.311  11.33131       34.38331 
1 1 1 -4  -3  23 o 492.186 39.457  303.496   46.492  0.0000    0.0000  303.496   46.492  ?       ?       492.186 39.457  0.000000       39.45675 
1 1 1 -4  -3  24 o 268.423 19.107  88.196    12.301  93.862    18.400  83.617    16.540  274.805 28.131  259.582 26.777  15.22372       38.83754 
1 1 1 -4  -3  25 o 271.690 15.493  90.063    10.120  90.219    13.758  89.878    14.939  270.673 21.223  269.651 23.172  1.022491       31.42257 
1 1 1 -4  -3  26 o 168.365 23.705  35.603    9.3690  35.603    9.3690  0.0000    0.0000  168.365 23.705  ?       ?       0.000000       23.70475 
1 1 1 -4  -3  27 o 359.201 20.136  159.268   17.392  139.717   30.465  168.721   21.184  326.325 39.471  368.068 23.969  -41.74326      46.17904 
1 1 1 -4  -3  28 o 105.554 18.433  14.099    4.5264  17.089    5.7506  9.2303    7.3385  115.695 21.376  87.307  29.411  28.38757       36.35807 
1 1 1 -4  -3  29 o 209.374 21.843  55.251    10.879  0.0000    0.0000  55.251    10.879  ?       ?       209.374 21.843  0.000000       21.84264 
1 1 1 -4  -3  30 o 118.957 42.351  18.737    15.309  0.0000    0.0000  18.737    15.309  ?       ?       118.957 42.351  0.000000       42.35058 
1 1 1 -4  -3  31 o 111.206 22.282  16.178    5.7736  17.927    7.3633  13.387    9.3029  115.536 26.902  100.278 33.099  15.25757       42.65290 
1 1 1 -4  -3  32 o 205.366 30.150  57.382    14.504  57.382    14.504  0.0000    0.0000  205.366 30.150  ?       ?       0.000000       30.15037 
1 1 1 -4  -3  33 o 77.165  23.289  7.8739    4.7004  11.836    6.3245  2.9843    7.0254  93.017  26.741  66.308  27.278  26.70930       38.19920 
1 1 1 -4  -3  34 o 251.374 19.201  81.144    11.564  98.813    19.823  72.030    14.238  264.749 31.640  231.177 25.959  33.57211       40.92636 
1 1 1 -4  -2  1  o 444.159 17.564  239.458   18.797  158.464   26.661  319.513   26.506  358.786 31.086  512.511 21.470  -153.7245      37.77974 
1 1 1 -4  -2  2  o 705.374 33.612  610.721   57.075  0.0000    0.0000  610.721   57.075  ?       ?       705.374 33.612  0.000000       33.61227 
1 1 1 -4  -2  3  o 662.112 25.984  534.629   41.455  512.341   66.923  548.506   52.806  642.313 43.412  668.656 32.811  -26.34338      54.41681 
1 1 1 -4  -2  4  o 39.733  9.5238  1.9849    0.9017  1.7522    1.5459  2.1049    1.1101  39.676  13.498  41.027  10.988  -1.351295      17.40478 
1 1 1 -4  -2  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -2  6  o 84.444  8.6961  8.7072    1.7475  8.7072    1.7475  0.0000    0.0000  84.444  8.6961  ?       ?       0.000000       8.696097 
1 1 1 -4  -2  7  o 448.486 14.432  243.757   15.606  259.342   22.045  228.100   22.096  461.827 19.818  432.828 21.210  28.99841       29.02823 
1 1 1 -4  -2  8  o 616.491 30.732  466.483   45.596  419.313   65.020  512.124   63.957  578.013 46.999  641.741 41.503  -63.72742      62.70130 
1 1 1 -4  -2  9  o 270.711 18.979  89.439    12.325  0.0000    0.0000  89.439    12.325  ?       ?       270.711 18.979  0.000000       18.97873 
1 1 1 -4  -2  10 o 563.333 25.047  388.611   33.980  364.137   55.471  403.311   42.989  537.816 43.082  571.658 31.268  -33.84210      53.23291 
1 1 1 -4  -2  11 o 448.036 20.163  245.166   21.754  231.993   36.017  252.731   27.295  430.816 34.928  453.497 25.027  -22.68100      42.96890 
1 1 1 -4  -2  12 o 511.289 20.993  319.687   25.858  305.845   47.435  325.540   30.844  491.651 40.317  514.613 24.900  -22.96146      47.38615 
1 1 1 -4  -2  13 o 301.233 23.491  111.691   16.949  111.691   16.949  0.0000    0.0000  301.233 23.491  ?       ?       0.000000       23.49103 
1 1 1 -4  -2  14 o 237.839 12.983  68.733    7.4266  75.181    12.901  65.537    9.0823  247.366 21.827  231.778 16.336  15.58844       27.26291 
1 1 1 -4  -2  15 f 199.745 14.681  48.595    7.0302  49.097    10.079  48.121    9.8109  199.818 21.217  197.863 20.852  1.955566       29.74803 
1 1 1 -4  -2  16 o 576.675 32.187  408.192   44.633  0.0000    0.0000  408.192   44.633  ?       ?       576.675 32.187  0.000000       32.18664 
1 1 1 -4  -2  17 o 150.137 14.122  27.511    5.0585  27.204    7.8783  27.726    6.5983  147.999 22.779  150.126 18.603  -2.127167      29.40977 
1 1 1 -4  -2  18 o 782.714 40.493  754.961   76.258  731.839   109.865 776.458   105.932 761.255 60.271  786.497 56.159  -25.24225      82.37945 
1 1 1 -4  -2  19 o 541.810 34.315  360.938   44.655  360.938   44.655  0.0000    0.0000  541.810 34.315  ?       ?       0.000000       34.31494 
1 1 1 -4  -2  20 o 596.235 23.370  433.151   33.576  432.742   60.999  433.329   40.216  589.428 43.165  595.138 28.069  -5.710510      51.48885 
1 1 1 -4  -2  21 o 310.150 19.745  117.314   14.708  112.150   22.957  120.909   19.155  300.680 32.122  313.834 25.502  -13.15390      41.01371 
1 1 1 -4  -2  22 o 623.022 35.890  481.105   53.754  0.0000    0.0000  481.105   53.754  ?       ?       623.022 35.890  0.000000       35.88961 
1 1 1 -4  -2  23 f 440.596 25.072  238.239   26.559  210.021   42.117  256.868   34.221  406.852 43.556  455.504 31.309  -48.65146      53.64138 
1 1 1 -4  -2  24 f 168.681 10.638  34.586    4.3102  34.643    6.1781  34.531    6.0161  168.190 15.385  167.975 14.992  0.2149048      21.48220 
1 1 1 -4  -2  25 o 71.409  20.098  6.4097    3.6105  1.8788    4.6154  13.555    5.7958  55.948  22.440  102.987 23.789  -47.03930      32.70315 
1 1 1 -4  -2  26 o 254.135 17.221  79.268    10.503  80.674    11.599  72.862    24.759  255.961 18.903  232.595 45.723  23.36563       49.47628 
1 1 1 -4  -2  27 o 294.240 19.231  106.939   13.586  97.612    21.009  113.644   17.812  275.494 32.193  301.179 24.714  -25.68524      40.58583 
1 1 1 -4  -2  28 o 607.268 49.176  515.708   71.480  0.0000    0.0000  515.708   71.480  ?       ?       607.268 49.176  0.000000       49.17566 
1 1 1 -4  -2  29 o 234.765 17.418  68.399    9.8017  71.609    15.074  66.048    12.902  235.905 26.950  228.018 23.786  7.887131       35.94540 
1 1 1 -4  -2  30 f 99.151  20.047  12.701    4.6335  12.189    5.2906  14.387    9.5992  96.365  23.051  104.040 33.576  -7.675522      40.72680 
1 1 1 -4  -2  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -2  32 o 171.465 15.303  36.813    6.2684  36.022    9.8337  37.354    8.1354  164.546 25.585  170.550 20.147  -6.004562      32.56535 
1 1 1 -4  -2  33 f 78.868  23.034  8.3094    4.6588  6.8862    6.2938  10.034    6.9289  75.211  27.109  86.412  28.567  -11.20126      39.38260 
1 1 1 -4  -2  34 o 87.344  29.876  10.302    7.5752  0.0000    0.0000  10.302    7.5752  ?       ?       87.344  29.876  0.000000       29.87601 
1 1 1 -4  -1  1  o 591.579 42.390  434.305   60.141  0.0000    0.0000  434.305   60.141  ?       ?       591.579 42.390  0.000000       42.38995 
1 1 1 -4  -1  2  o 680.690 28.795  566.282   47.213  557.520   74.483  572.167   61.043  668.870 46.412  681.419 37.248  -12.54895      59.51051 
1 1 1 -4  -1  3  o 461.217 23.848  259.346   26.465  261.325   37.587  257.401   37.268  460.638 34.039  457.155 34.011  3.482391       48.11864 
1 1 1 -4  -1  4  f 864.048 32.594  914.872   67.870  872.758   96.120  956.747   95.845  836.753 47.780  877.538 45.395  -40.78473      65.90577 
1 1 1 -4  -1  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -1  6  o 782.872 26.715  747.605   50.418  726.062   57.738  816.780   103.462 770.067 31.120  806.013 53.471  -35.94550      61.86814 
1 1 1 -4  -1  7  o 427.250 17.466  221.666   17.978  217.582   25.602  225.638   25.250  421.925 25.250  429.859 24.431  -7.933655      35.13428 
1 1 1 -4  -1  8  o 671.353 33.940  555.132   54.831  0.0000    0.0000  555.132   54.831  ?       ?       671.353 33.940  0.000000       33.93952 
1 1 1 -4  -1  9  o 197.192 12.799  47.271    6.0601  42.509    7.8411  54.336    9.5500  186.324 17.641  210.654 18.982  -24.32982      25.91370 
1 1 1 -4  -1  10 o 498.477 17.456  302.210   20.975  289.879   29.809  314.302   29.519  486.123 25.489  506.630 24.204  -20.50665      35.14990 
1 1 1 -4  -1  11 o 670.407 35.068  560.363   56.562  543.419   80.757  576.679   79.245  647.972 52.061  669.865 49.347  -21.89386      71.73199 
1 1 1 -4  -1  12 o 591.328 47.670  449.579   67.477  449.579   67.477  0.0000    0.0000  591.328 47.670  ?       ?       0.000000       47.66971 
1 1 1 -4  -1  13 o 525.390 24.455  338.741   30.933  334.861   40.240  344.347   48.365  519.247 32.259  523.479 38.540  -4.232849      50.25899 
1 1 1 -4  -1  14 o 541.779 25.275  359.616   32.968  352.818   43.035  369.272   51.293  533.635 33.574  543.403 39.365  -9.768738      51.73803 
1 1 1 -4  -1  15 o 434.552 25.724  231.065   26.867  0.0000    0.0000  231.065   26.867  ?       ?       434.552 25.724  0.000000       25.72399 
1 1 1 -4  -1  16 o 162.272 11.387  31.993    4.4325  26.438    7.8892  34.556    5.3582  145.742 23.198  168.490 13.280  -22.74794      26.73047 
1 1 1 -4  -1  17 o 432.187 19.971  226.944   20.782  206.787   31.700  242.137   27.520  410.313 32.260  445.525 25.695  -35.21149      41.24273 
1 1 1 -4  -1  18 o 746.774 45.225  691.205   81.154  691.205   81.154  0.0000    0.0000  746.774 45.225  ?       ?       0.000000       45.22542 
1 1 1 -4  -1  19 o 575.685 21.687  403.067   30.087  401.621   43.680  404.373   41.504  572.219 31.742  574.662 30.020  -2.442505      43.68941 
1 1 1 -4  -1  20 o 720.826 33.052  638.743   57.366  599.371   82.984  674.779   79.391  690.148 50.147  735.370 44.933  -45.22266      67.33239 
1 1 1 -4  -1  21 o 508.058 37.337  320.458   45.477  0.0000    0.0000  320.458   45.477  ?       ?       508.058 37.337  0.000000       37.33746 
1 1 1 -4  -1  22 o 441.223 20.725  237.453   22.014  231.012   27.849  248.181   35.943  433.699 26.728  447.439 33.518  -13.73981      42.86945 
1 1 1 -4  -1  23 o 276.444 16.510  93.152    10.968  104.011   19.886  88.403    13.149  289.436 28.842  268.580 20.433  20.85544       35.34620 
1 1 1 -4  -1  24 o 152.521 15.415  28.556    5.5982  25.178    8.4068  31.247    7.5040  141.016 25.638  158.763 20.022  -17.74689      32.52950 
1 1 1 -4  -1  25 o 270.256 20.089  89.929    13.013  89.929    13.013  0.0000    0.0000  270.256 20.089  ?       ?       0.000000       20.08855 
1 1 1 -4  -1  26 o 233.571 16.842  67.022    9.4333  66.280    14.838  67.526    12.221  229.059 27.373  233.044 21.981  -3.985687      35.10634 
1 1 1 -4  -1  27 o 262.803 15.103  84.704    9.5420  84.713    12.521  84.691    14.737  261.282 20.001  259.816 23.757  1.465179       31.05579 
1 1 1 -4  -1  28 o 205.535 14.958  52.023    7.3715  56.989    12.873  49.600    8.9915  211.259 25.773  199.493 18.894  11.76535       31.95714 
1 1 1 -4  -1  29 o 175.923 11.650  37.926    4.9202  40.716    6.9997  35.202    6.9173  181.085 16.181  167.934 17.309  13.15100       23.69478 
1 1 1 -4  -1  30 o 84.280  21.421  9.2883    4.3673  12.118    5.6345  5.0299    6.9118  95.697  24.336  72.471  27.940  23.22538       37.05260 
1 1 1 -4  -1  31 o 180.718 38.115  47.200    16.105  -30.9556  52.960  55.164    16.906  117.415 57.282  196.716 36.954  -79.30089      68.16782 
1 1 1 -4  -1  32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  -1  33 o 115.478 29.789  18.928    8.3597  0.0000    0.0000  18.928    8.3597  ?       ?       115.478 29.789  0.000000       29.78948 
1 1 1 -4  0   1  o 337.375 25.658  139.340   20.741  0.0000    0.0000  139.340   20.741  ?       ?       337.375 25.658  0.000000       25.65758 
1 1 1 -4  0   2  o 203.132 10.769  50.023    5.2622  48.013    6.4994  53.847    8.9657  198.735 13.629  210.027 17.851  -11.29121      22.45885 
1 1 1 -4  0   3  o 439.751 19.386  235.015   20.530  231.175   33.322  237.365   26.065  433.614 32.057  441.052 24.576  -7.438629      40.39399 
1 1 1 -4  0   4  o 282.031 16.984  96.719    11.511  96.719    11.511  0.0000    0.0000  282.031 16.984  ?       ?       0.000000       16.98405 
1 1 1 -4  0   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  0   6  o 433.129 14.374  227.331   15.010  236.366   21.318  218.450   21.137  440.864 20.082  423.687 20.727  17.17703       28.85995 
1 1 1 -4  0   7  o 450.950 32.031  250.327   34.645  0.0000    0.0000  250.327   34.645  ?       ?       450.950 32.031  0.000000       32.03106 
1 1 1 -4  0   8  o 287.067 15.374  100.139   10.616  100.177   24.839  100.131   11.742  282.639 37.312  286.839 17.033  -4.200165      41.01613 
1 1 1 -4  0   9  o 179.875 9.1239  39.217    3.9492  39.179    6.2807  39.243    5.0789  179.207 14.644  179.688 11.772  -0.4811249     18.78958 
1 1 1 -4  0   10 o 208.342 9.6438  52.617    4.8375  55.054    6.4788  49.546    7.2723  212.807 12.668  201.533 15.056  11.27412       19.67590 
1 1 1 -4  0   11 o 210.471 20.686  54.551    10.376  54.551    10.376  0.0000    0.0000  210.471 20.686  ?       ?       0.000000       20.68611 
1 1 1 -4  0   12 o 226.575 10.143  62.253    5.5342  62.379    7.4573  62.100    8.2567  226.377 13.709  225.645 15.246  0.7314758      20.50322 
1 1 1 -4  0   13 o 254.233 15.424  78.720    9.4221  70.034    13.872  86.161    12.838  238.072 24.483  265.209 20.203  -27.13655      31.74226 
1 1 1 -4  0   14 o 110.324 15.683  15.048    4.0595  0.0000    0.0000  15.048    4.0595  ?       ?       110.324 15.683  0.000000       15.68278 
1 1 1 -4  0   15 o 411.248 16.791  205.292   16.636  223.597   26.788  193.801   21.225  427.596 26.073  398.726 22.136  28.86981       34.20257 
1 1 1 -4  0   16 o 449.089 19.958  245.049   21.585  245.660   36.404  244.718   26.805  446.906 33.995  447.978 24.883  -1.072021      42.12867 
1 1 1 -4  0   17 o 222.115 17.880  60.143    9.5070  56.997    12.963  63.805    13.986  215.073 25.458  227.643 25.908  -12.57007      36.32235 
1 1 1 -4  0   18 o 123.100 21.772  18.935    6.2338  18.935    6.2338  0.0000    0.0000  123.100 21.772  ?       ?       0.000000       21.77215 
1 1 1 -4  0   19 o 270.091 16.863  88.743    10.941  76.998    16.212  98.568    14.827  249.837 27.323  284.010 21.791  -34.17233      34.94793 
1 1 1 -4  0   20 o 399.648 21.291  194.699   20.468  195.054   28.727  194.335   29.171  398.084 30.114  397.206 30.657  0.8772278      42.97330 
1 1 1 -4  0   21 o 707.295 39.478  622.191   67.144  0.0000    0.0000  622.191   67.144  ?       ?       707.295 39.478  0.000000       39.47761 
1 1 1 -4  0   22 o 544.794 22.513  362.590   29.546  362.507   43.056  362.665   40.620  541.011 33.123  541.909 31.179  -0.8981934     45.48960 
1 1 1 -4  0   23 o 194.985 12.065  46.236    5.6516  54.679    11.740  43.689    6.4479  210.117 23.548  189.239 14.217  20.87842       27.50745 
1 1 1 -4  0   24 f 329.109 36.594  137.751   28.585  137.751   28.585  0.0000    0.0000  329.109 36.594  ?       ?       0.000000       36.59444 
1 1 1 -4  0   25 o 376.748 19.146  174.231   17.358  164.596   32.825  177.970   20.451  357.207 38.680  379.622 22.414  -22.41516      44.70451 
1 1 1 -4  0   26 o 422.317 18.961  219.484   19.283  249.042   41.138  211.161   21.830  436.559 39.457  412.864 21.980  23.69550       45.16632 
1 1 1 -4  0   27 o 163.438 14.469  32.899    5.6504  0.0000    0.0000  32.899    5.6504  ?       ?       163.438 14.469  0.000000       14.46937 
1 1 1 -4  0   28 f 123.114 12.907  18.710    3.7793  21.603    7.3413  17.667    4.4084  129.148 24.440  118.949 15.737  10.19871       29.06832 
1 1 1 -4  0   29 o 48.656  19.829  1.2645    3.6692  -21.6706  55.816  1.3640    3.6771  131.085 62.649  49.041  19.901  82.04421       65.73437 
1 1 1 -4  0   30 o 175.733 79.460  70.937    72.061  70.937    72.061  0.0000    0.0000  175.733 79.460  ?       ?       0.000000       79.45962 
1 1 1 -4  0   31 o 128.297 17.294  20.922    5.2203  32.989    9.7669  16.096    6.1766  156.939 26.735  109.811 23.972  47.12830       35.90885 
1 1 1 -4  0   32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  0   33 o 280.289 20.300  101.348   13.643  103.689   22.901  100.060   16.987  265.541 36.702  272.915 26.100  -7.374023      45.03608 
1 1 1 -4  1   1  o 640.858 21.348  499.210   32.983  489.232   46.652  509.182   46.639  632.098 30.662  645.071 30.030  -12.97266      42.91808 
1 1 1 -4  1   2  o 619.054 20.544  465.616   30.662  473.493   43.377  457.749   43.348  622.302 28.951  611.714 29.438  10.58813       41.28915 
1 1 1 -4  1   3  f 657.336 36.800  532.242   58.167  532.242   58.167  0.0000    0.0000  657.336 36.800  ?       ?       0.000000       36.80019 
1 1 1 -4  1   4  o 134.800 12.933  22.183    4.1573  22.975    5.0649  20.547    7.2779  136.867 15.607  127.880 24.465  8.986694       29.01870 
1 1 1 -4  1   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  1   6  o 218.499 13.026  57.970    6.8401  70.298    14.605  54.506    7.7416  238.883 25.730  211.608 15.256  27.27495       29.91325 
1 1 1 -4  1   7  o 239.783 14.765  69.896    8.5060  0.0000    0.0000  69.896    8.5060  ?       ?       239.783 14.765  0.000000       14.76516 
1 1 1 -4  1   8  o 330.217 15.496  132.462   12.319  137.843   20.443  129.393   15.437  335.115 25.458  325.722 19.724  9.393036       32.20444 
1 1 1 -4  1   9  o 295.621 12.694  106.030   9.0388  114.457   12.944  98.010    12.627  306.475 17.568  283.362 18.560  23.11255       25.55612 
1 1 1 -4  1   10 o 463.995 26.786  265.232   29.878  265.232   29.878  0.0000    0.0000  463.995 26.786  ?       ?       0.000000       26.78554 
1 1 1 -4  1   11 o 857.025 42.244  929.484   87.137  961.200   123.819 898.364   122.650 851.176 60.652  820.679 62.370  30.49725       86.99811 
1 1 1 -4  1   12 o 514.014 22.783  323.542   28.202  323.489   46.093  323.573   35.656  507.681 37.880  511.804 28.975  -4.122772      47.69090 
1 1 1 -4  1   13 o 184.770 14.728  41.650    6.5154  0.0000    0.0000  41.650    6.5154  ?       ?       184.770 14.728  0.000000       14.72771 
1 1 1 -4  1   14 o 449.774 23.167  246.882   25.071  253.686   36.366  240.719   34.612  453.306 33.465  441.736 32.687  11.57053       46.77985 
1 1 1 -4  1   15 o 535.732 22.146  349.152   28.582  336.767   41.071  360.783   39.801  523.751 32.644  542.738 30.498  -18.98743      44.67360 
1 1 1 -4  1   16 o 424.059 20.859  218.625   21.290  214.344   35.726  220.983   26.512  416.994 35.834  425.527 25.930  -8.533173      44.23159 
1 1 1 -4  1   17 o 556.858 29.671  379.028   39.746  379.028   39.746  0.0000    0.0000  556.858 29.671  ?       ?       0.000000       29.67140 
1 1 1 -4  1   18 o 836.439 44.765  868.237   90.067  815.570   104.293 1022.76   178.639 805.658 53.930  877.854 85.366  -72.19580      100.9745 
1 1 1 -4  1   19 o 697.300 30.121  595.763   50.588  566.600   62.078  653.413   87.281  676.964 38.138  720.889 50.469  -43.92517      63.25818 
1 1 1 -4  1   20 o 434.107 30.691  232.069   31.958  0.0000    0.0000  232.069   31.958  ?       ?       434.107 30.691  0.000000       30.69124 
1 1 1 -4  1   21 o 322.147 14.622  126.029   11.342  121.818   17.214  129.260   15.078  315.355 22.763  325.547 19.271  -10.19226      29.82499 
1 1 1 -4  1   22 o 231.929 12.219  65.326    6.8178  67.238    10.403  63.887    9.0264  234.404 18.534  228.789 16.452  5.615341       24.78238 
1 1 1 -4  1   23 o 317.076 33.753  126.466   25.441  126.466   25.441  0.0000    0.0000  317.076 33.753  ?       ?       0.000000       33.75283 
1 1 1 -4  1   24 o 524.881 29.187  343.443   36.839  296.135   49.483  402.267   55.178  478.245 43.327  559.680 41.124  -81.43472      59.73602 
1 1 1 -4  1   25 o 254.751 16.986  79.650    10.388  83.732    16.609  77.028    13.312  258.059 27.061  249.001 22.384  9.058197       35.11860 
1 1 1 -4  1   26 o 170.736 18.819  36.265    7.6288  0.0000    0.0000  36.265    7.6288  ?       ?       170.736 18.819  0.000000       18.81943 
1 1 1 -4  1   27 o 69.290  18.520  6.1302    3.1574  4.5704    6.0814  6.7057    3.6943  69.463  26.348  72.511  20.303  -3.048630      33.26289 
1 1 1 -4  1   28 o 122.772 16.324  18.873    4.7185  8.7439    8.7046  23.088    5.6151  87.618  31.840  135.645 17.558  -48.02724      36.36010 
1 1 1 -4  1   29 o 59.404  24.958  1.1791    6.0614  1.1791    6.0614  0.0000    0.0000  59.404  24.958  ?       ?       0.000000       24.95841 
1 1 1 -4  1   30 o 70.277  18.987  6.4130    3.2971  10.837    7.0336  5.1670    3.7326  90.466  28.694  64.514  20.946  25.95236       35.52566 
1 1 1 -4  1   31 f 109.791 18.425  15.539    4.7108  13.338    8.4412  16.535    5.6771  98.531  31.455  112.046 21.772  -13.51460      38.25457 
1 1 1 -4  1   32 o 58.634  25.760  -0.4385   7.0283  3.4465    74.760  -0.4732   7.0595  131.084 64.759  58.687  25.799  72.39783       69.70892 
1 1 1 -4  2   1  o 596.580 19.871  432.266   28.580  416.908   40.410  447.637   40.426  583.916 28.754  605.367 27.734  -21.45105      39.94994 
1 1 1 -4  2   2  o 376.625 18.258  172.355   16.552  172.355   16.552  0.0000    0.0000  376.625 18.258  ?       ?       0.000000       18.25794 
1 1 1 -4  2   3  o 500.649 19.431  304.479   23.442  299.265   28.700  314.928   40.630  495.505 24.063  506.104 33.440  -10.59924      41.19817 
1 1 1 -4  2   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  2   5  o 797.886 30.903  779.546   59.415  775.768   84.047  783.320   84.004  790.107 44.238  794.081 43.990  -3.973633      62.38680 
1 1 1 -4  2   6  o 725.399 40.289  652.195   70.280  0.0000    0.0000  652.195   70.280  ?       ?       725.399 40.289  0.000000       40.28880 
1 1 1 -4  2   7  o 313.027 15.067  118.994   11.353  114.282   14.339  126.912   18.587  306.125 19.502  321.840 24.097  -15.71503      31.00029 
1 1 1 -4  2   8  o 430.791 17.264  225.643   17.918  228.789   25.401  222.528   25.280  432.237 24.441  426.205 24.674  6.031952       34.72993 
1 1 1 -4  2   9  o 529.057 30.043  345.828   38.216  345.828   38.216  0.0000    0.0000  529.057 30.043  ?       ?       0.000000       30.04348 
1 1 1 -4  2   10 o 218.287 11.800  57.886    6.1955  62.606    10.654  55.474    7.6156  225.802 19.742  213.271 14.884  12.53076       24.72423 
1 1 1 -4  2   11 o 209.603 11.640  53.373    5.8672  62.967    10.261  48.712    7.1518  226.621 18.926  199.784 14.936  26.83775       24.10998 
1 1 1 -4  2   12 o 493.110 36.142  303.303   42.728  0.0000    0.0000  303.303   42.728  ?       ?       493.110 36.142  0.000000       36.14235 
1 1 1 -4  2   13 f 231.997 14.215  65.438    7.9235  75.458    11.808  57.231    10.687  248.403 19.855  215.969 20.751  32.43352       28.71992 
1 1 1 -4  2   14 o 698.361 25.411  594.617   42.772  592.095   66.059  596.438   56.126  691.966 39.710  696.911 33.456  -4.944214      51.92456 
1 1 1 -4  2   15 o 399.980 16.833  194.077   16.218  202.795   23.491  186.136   22.419  407.868 23.962  390.711 23.881  17.15796       33.83026 
1 1 1 -4  2   16 o 595.656 40.320  437.625   57.641  437.625   57.641  0.0000    0.0000  595.656 40.320  ?       ?       0.000000       40.32021 
1 1 1 -4  2   17 o 305.698 15.733  113.433   11.572  111.041   15.150  116.784   17.930  301.804 20.922  309.044 24.225  -7.239990      32.00927 
1 1 1 -4  2   18 o 104.525 15.157  13.502    3.7133  18.754    6.4393  10.886    4.5452  122.308 22.641  92.879  20.789  29.42932       30.73786 
1 1 1 -4  2   19 o 349.603 26.309  149.920   22.042  0.0000    0.0000  149.920   22.042  ?       ?       349.603 26.309  0.000000       26.30884 
1 1 1 -4  2   20 o 541.797 23.682  358.447   30.902  380.188   45.326  339.565   42.242  554.698 34.010  524.282 33.549  30.41620       47.77230 
1 1 1 -4  2   21 f 344.033 15.159  143.809   12.560  153.867   25.896  140.715   14.362  352.423 30.744  339.925 17.560  12.49753       35.40544 
1 1 1 -4  2   22 f 238.559 29.801  71.210    16.790  71.210    16.790  0.0000    0.0000  238.559 29.801  ?       ?       0.000000       29.80058 
1 1 1 -4  2   23 o 351.540 17.793  151.025   15.052  169.974   25.417  140.791   18.679  369.487 28.719  337.984 23.029  31.50369       36.81245 
1 1 1 -4  2   24 o 391.692 23.212  189.657   21.851  173.962   34.143  200.546   28.438  367.264 39.108  399.892 29.668  -32.62766      49.08816 
1 1 1 -4  2   25 o 461.380 33.340  271.765   36.886  0.0000    0.0000  271.765   36.886  ?       ?       461.380 33.340  0.000000       33.33964 
1 1 1 -4  2   26 o 163.348 15.139  32.915    5.9022  37.525    10.922  31.013    7.0146  170.682 27.436  157.595 18.807  13.08682       33.26317 
1 1 1 -4  2   27 o 154.387 12.417  29.264    4.5891  28.593    6.5094  29.928    6.4707  151.148 18.205  154.849 17.622  -3.700714      25.33648 
1 1 1 -4  2   28 f 105.737 28.354  14.907    7.3862  14.907    7.3862  0.0000    0.0000  105.737 28.354  ?       ?       0.000000       28.35436 
1 1 1 -4  2   29 o 24.664  12.024  -4.1766   2.3221  -1.5007   4.5436  -5.1227   2.7016  45.569  20.329  26.149  12.796  19.42039       24.02083 
1 1 1 -4  2   30 o 84.496  20.019  9.3673    4.0207  7.6928    7.0062  10.190    4.9096  79.892  28.627  87.560  22.951  -7.668304      36.69089 
1 1 1 -4  2   31 f 138.104 21.016  24.864    6.7865  0.0000    0.0000  24.864    6.7865  ?       ?       138.104 21.016  0.000000       21.01647 
1 1 1 -4  2   32 o 232.292 14.573  67.475    8.1315  62.784    16.452  68.991    9.3538  209.371 33.691  233.648 16.692  -24.27661      37.59981 
1 1 1 -4  3   1  o 361.731 15.112  158.684   13.168  149.983   18.602  167.424   18.643  350.719 22.082  370.809 20.910  -20.08939      30.41128 
1 1 1 -4  3   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  3   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  3   4  o 400.116 14.754  194.078   14.228  192.441   18.650  196.358   22.006  397.793 19.479  401.283 22.808  -3.490417      29.99441 
1 1 1 -4  3   5  o 310.820 24.439  118.332   18.192  0.0000    0.0000  118.332   18.192  ?       ?       310.820 24.439  0.000000       24.43945 
1 1 1 -4  3   6  o 1210.59 40.713  1817.90   118.821 1770.68   168.049 1865.11   168.029 1177.18 59.322  1210.04 57.684  -32.85730      82.74375 
1 1 1 -4  3   7  o 1036.91 34.905  1328.21   87.255  1338.86   123.420 1317.56   123.373 1028.97 49.830  1020.36 50.237  8.610657       70.75896 
1 1 1 -4  3   8  o 628.002 35.622  490.488   53.786  490.488   53.786  0.0000    0.0000  628.002 35.622  ?       ?       0.000000       35.62165 
1 1 1 -4  3   9  o 773.118 38.457  749.220   71.554  781.435   101.326 717.173   101.062 775.449 54.470  740.290 56.985  35.15881       78.83025 
1 1 1 -4  3   10 f 448.082 18.143  244.755   19.586  264.917   35.350  235.825   23.527  461.580 31.919  438.724 22.286  22.85587       38.92925 
1 1 1 -4  3   11 f 275.124 12.753  91.905    8.4479  104.111   13.321  83.694    10.926  291.875 19.008  261.846 17.382  30.02847       25.75735 
1 1 1 -4  3   12 o 58.274  13.814  4.2792    1.9137  0.0000    0.0000  4.2792    1.9137  ?       ?       58.274  13.814  0.000000       13.81403 
1 1 1 -4  3   13 f 261.688 9.9855  82.904    6.2970  78.277    9.0773  87.196    8.7427  253.809 14.879  268.069 13.553  -14.25943      20.12638 
1 1 1 -4  3   14 o 307.936 14.842  115.027   11.001  104.135   18.620  120.868   13.636  291.287 26.777  315.323 17.987  -24.03632      32.25739 
1 1 1 -4  3   15 o 104.974 19.428  13.779    4.7423  13.779    4.7423  0.0000    0.0000  104.974 19.428  ?       ?       0.000000       19.42769 
1 1 1 -4  3   16 o 338.466 13.990  138.822   11.407  135.095   15.319  143.462   17.090  333.319 19.117  343.307 20.716  -9.987976      28.18847 
1 1 1 -4  3   17 o 229.309 13.814  63.857    7.6120  67.864    10.400  59.232    11.171  235.892 18.407  219.870 21.313  16.02252       28.16129 
1 1 1 -4  3   18 o 537.295 30.052  354.116   38.828  0.0000    0.0000  354.116   38.828  ?       ?       537.295 30.052  0.000000       30.05250 
1 1 1 -4  3   19 o 181.968 12.866  40.277    5.6158  35.079    7.6610  46.314    8.2563  168.910 19.123  194.579 17.772  -25.66881      26.10562 
1 1 1 -4  3   20 o 511.342 26.074  320.428   32.082  291.384   41.910  361.535   49.860  484.207 36.112  538.561 38.603  -54.35367      52.86072 
1 1 1 -4  3   21 o 172.225 25.675  37.086    10.350  37.086    10.350  0.0000    0.0000  172.225 25.675  ?       ?       0.000000       25.67533 
1 1 1 -4  3   22 o 163.284 14.380  32.616    5.6108  27.579    9.2953  35.503    7.0374  147.450 27.111  169.913 17.401  -22.46286      32.21471 
1 1 1 -4  3   23 o 279.045 19.140  95.626    12.816  74.308    20.471  109.369   16.436  240.273 36.432  297.404 23.072  -57.13132      43.12285 
1 1 1 -4  3   24 o 249.875 21.145  77.329    12.636  0.0000    0.0000  77.329    12.636  ?       ?       249.875 21.145  0.000000       21.14459 
1 1 1 -4  3   25 o 301.076 18.003  111.699   13.026  108.742   20.219  113.798   17.032  292.361 29.028  301.735 23.567  -9.373596      37.39087 
1 1 1 -4  3   26 o 99.396  16.258  12.426    3.7666  18.275    7.2492  10.263    4.4085  118.351 26.076  89.251  20.840  29.10040       33.38033 
1 1 1 -4  3   27 o 124.576 28.770  20.630    8.4782  20.630    8.4782  0.0000    0.0000  124.576 28.770  ?       ?       0.000000       28.77007 
1 1 1 -4  3   28 o 167.824 12.849  34.707    5.1664  39.783    7.5976  30.340    7.0462  178.113 17.912  154.854 19.263  23.25900       26.30351 
1 1 1 -4  3   29 o 188.721 15.087  44.334    6.8166  43.772    12.062  44.598    8.2626  180.809 28.580  187.900 18.452  -7.091156      34.01913 
1 1 1 -4  3   30 o 144.419 15.861  26.255    5.4394  0.0000    0.0000  26.255    5.4394  ?       ?       144.419 15.861  0.000000       15.86147 
1 1 1 -4  3   31 o 134.126 19.564  23.315    6.1486  126.365   65.506  22.399    6.1759  189.264 80.884  131.156 20.148  58.10724       83.35594 
1 1 1 -4  4   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  4   2  o 263.349 12.808  84.091    8.1187  119.760   11.626  50.143    11.342  314.127 15.377  201.719 23.745  112.4073       28.28878 
1 1 1 -4  4   3  o 161.080 8.8868  31.449    3.4426  34.555    4.9440  28.526    4.7964  168.581 12.231  152.990 13.112  15.59160       17.93098 
1 1 1 -4  4   4  o 629.913 35.600  489.256   53.919  0.0000    0.0000  489.256   53.919  ?       ?       629.913 35.600  0.000000       35.60036 
1 1 1 -4  4   5  o 206.237 10.194  51.553    5.0597  44.866    7.1135  58.401    7.1982  191.805 15.494  219.207 13.670  -27.40143      20.66182 
1 1 1 -4  4   6  o 337.456 18.312  138.695   14.863  146.916   21.074  130.559   20.965  345.955 25.409  325.684 26.903  20.27106       37.00508 
1 1 1 -4  4   7  o 760.993 36.594  720.213   67.034  720.213   67.034  0.0000    0.0000  760.993 36.594  ?       ?       0.000000       36.59411 
1 1 1 -4  4   8  o 305.399 18.114  113.863   13.296  113.863   13.296  0.0000    0.0000  305.399 18.114  ?       ?       0.000000       18.11445 
1 1 1 -4  4   9  o 554.438 24.046  377.161   32.110  396.387   41.072  346.935   51.499  565.822 30.176  523.670 41.062  42.15179       50.95764 
1 1 1 -4  4   10 o 316.349 13.641  121.554   10.394  132.684   14.822  110.784   14.579  329.674 18.699  300.854 20.189  28.81989       27.51819 
1 1 1 -4  4   11 o 241.198 15.172  70.817    8.7899  0.0000    0.0000  70.817    8.7899  ?       ?       241.198 15.172  0.000000       15.17184 
1 1 1 -4  4   12 o 486.524 24.808  289.153   29.043  290.375   41.259  287.952   40.891  484.577 35.514  482.595 35.342  1.981049       50.10260 
1 1 1 -4  4   13 o 509.165 23.353  315.684   28.630  305.944   36.624  330.988   45.909  499.698 30.504  518.071 36.948  -18.37369      47.91255 
1 1 1 -4  4   14 o 188.592 19.899  43.589    8.9238  43.589    8.9238  0.0000    0.0000  188.592 19.899  ?       ?       0.000000       19.89927 
1 1 1 -4  4   15 o 611.339 26.559  455.397   39.106  449.309   63.162  459.180   49.798  602.454 43.724  612.110 33.829  -9.655762      55.28282 
1 1 1 -4  4   16 o 377.094 14.395  172.329   13.081  165.818   20.560  176.756   16.955  368.720 23.215  381.435 18.466  -12.71579      29.66343 
1 1 1 -4  4   17 o 1004.21 57.119  1275.87   137.909 0.0000    0.0000  1275.87   137.909 ?       ?       1004.21 57.119  0.000000       57.11939 
1 1 1 -4  4   18 o 551.834 22.061  370.942   29.332  366.576   41.949  375.120   41.029  545.873 31.971  552.564 30.879  -6.691223      44.44810 
1 1 1 -4  4   19 o 169.991 15.725  35.328    6.3802  37.619    12.458  34.514    7.4284  172.578 31.042  167.562 18.680  5.015457       36.22903 
1 1 1 -4  4   20 f 618.820 38.590  478.050   57.366  450.805   71.307  528.027   96.579  594.152 50.180  632.808 64.100  -38.65552      81.40516 
1 1 1 -4  4   21 o 83.462  19.749  8.8294    3.9168  7.8034    4.8698  10.709    6.5915  79.338  23.650  92.620  27.492  -13.28247      36.26446 
1 1 1 -4  4   22 o 262.298 15.263  83.944    9.6237  88.270    13.759  79.800    13.465  267.631 21.475  254.211 22.162  13.42001       30.85974 
1 1 1 -4  4   23 o 89.906  19.570  10.276    4.1270  0.0000    0.0000  10.276    4.1270  ?       ?       89.906  19.570  0.000000       19.57019 
1 1 1 -4  4   24 o 180.457 14.274  39.939    6.1682  36.393    10.057  42.077    7.8093  169.311 25.387  184.479 17.753  -15.16776      30.97833 
1 1 1 -4  4   25 o 462.990 24.702  268.861   27.512  289.931   41.650  252.551   36.643  470.141 36.993  440.736 34.718  29.40524       50.73291 
1 1 1 -4  4   26 o 40.497  17.564  -0.3825   3.1773  11.904    6.0599  -5.0407   3.7314  95.456  25.720  33.764  16.154  61.69163       30.37219 
1 1 1 -4  4   27 o 42.859  17.049  1.2364    2.6423  3.1717    6.0728  0.7845    2.9346  64.880  25.835  42.812  17.623  22.06772       31.27304 
1 1 1 -4  4   28 o 115.000 16.289  16.689    4.3960  29.027    8.7582  12.533    5.0826  148.636 25.313  97.730  22.066  50.90658       33.58057 
1 1 1 -4  4   29 o 149.754 17.885  28.441    6.3383  0.0000    0.0000  28.441    6.3383  ?       ?       149.754 17.885  0.000000       17.88450 
1 1 1 -4  4   30 o 221.810 20.178  63.133    10.687  82.811    44.857  61.949    11.004  183.632 71.075  219.135 21.059  -35.50262      74.12926 
1 1 1 -4  4   31 o 177.672 13.959  39.424    5.9394  49.661    12.923  36.683    6.6876  189.880 29.118  170.232 16.478  19.64781       33.45720 
1 1 1 -4  5   1  o 192.725 9.3010  44.992    4.3148  55.829    5.7012  30.460    6.6016  214.601 11.041  157.551 17.659  57.04999       20.82695 
1 1 1 -4  5   2  o 483.365 17.489  283.605   20.375  285.792   31.487  282.030   26.725  483.366 27.090  481.033 23.080  2.333008       35.58865 
1 1 1 -4  5   3  o 448.034 26.266  245.609   28.287  0.0000    0.0000  245.609   28.287  ?       ?       448.034 26.266  0.000000       26.26624 
1 1 1 -4  5   4  o 619.471 20.838  467.017   31.120  499.271   44.026  434.807   43.996  638.253 28.644  594.849 30.740  43.40326       42.01735 
1 1 1 -4  5   5  o 323.393 18.039  127.384   14.028  121.795   19.810  133.007   19.868  314.596 26.324  329.103 25.198  -14.50726      36.44006 
1 1 1 -4  5   6  o 666.412 22.431  542.364   36.038  540.772   50.964  543.957   50.967  661.490 32.008  663.485 31.912  -1.995178      45.19795 
1 1 1 -4  5   7  f 923.677 44.741  1081.26   99.474  1081.26   99.474  0.0000    0.0000  923.677 44.741  ?       ?       0.000000       44.74091 
1 1 1 -4  5   8  o 573.580 22.966  403.014   31.738  400.207   44.903  405.816   44.866  567.241 32.931  571.350 32.663  -4.109375      46.38189 
1 1 1 -4  5   9  o 215.534 9.2281  56.291    4.7907  60.674    7.7004  53.523    6.1192  223.201 14.366  209.861 12.129  13.33960       18.80198 
1 1 1 -4  5   10 f 160.935 12.626  31.554    4.8664  0.0000    0.0000  31.554    4.8664  ?       ?       160.935 12.626  0.000000       12.62609 
1 1 1 -4  5   11 o 245.240 10.233  72.845    6.0455  79.071    7.9872  64.493    9.2505  255.270 13.003  230.032 16.772  25.23805       21.22236 
1 1 1 -4  5   12 o 324.470 17.808  127.972   13.896  124.171   19.761  131.691   19.545  318.354 25.936  328.104 24.859  -9.749603      35.92575 
1 1 1 -4  5   13 f 305.846 18.457  113.737   13.565  113.737   13.565  0.0000    0.0000  305.846 18.457  ?       ?       0.000000       18.45680 
1 1 1 -4  5   14 o 773.074 33.072  730.963   61.583  709.955   98.550  744.421   78.881  753.482 54.545  777.010 42.208  -23.52759      68.96880 
1 1 1 -4  5   15 o 927.222 45.365  1064.83   101.243 1047.32   143.424 1082.22   142.934 906.905 65.957  922.956 64.554  -16.05139      92.29018 
1 1 1 -4  5   16 o 161.133 17.930  31.858    6.8569  0.0000    0.0000  31.858    6.8569  ?       ?       161.133 17.930  0.000000       17.92960 
1 1 1 -4  5   17 o 277.357 13.001  93.297    8.6811  83.574    12.576  102.148   11.999  261.586 20.066  289.753 17.230  -28.16678      26.44861 
1 1 1 -4  5   18 o 293.732 15.436  104.848   10.908  102.273   14.381  108.335   16.739  289.315 20.726  297.308 23.512  -7.992523      31.34312 
1 1 1 -4  5   19 o 596.167 23.327  434.172   33.510  414.731   44.413  459.868   51.060  579.679 31.858  609.196 34.863  -29.51666      47.22639 
1 1 1 -4  5   20 o 477.196 36.745  285.047   42.007  285.047   42.007  0.0000    0.0000  477.196 36.745  ?       ?       0.000000       36.74527 
1 1 1 -4  5   21 o 564.503 26.311  393.293   35.759  415.682   58.641  380.039   45.118  570.228 42.911  550.812 34.095  19.41565       54.80767 
1 1 1 -4  5   22 o 39.222  16.597  0.1268    2.7112  -1.8228   5.1204  0.8863    3.1959  48.725  21.668  45.109  18.460  3.615734       28.46556 
1 1 1 -4  5   23 o 536.827 24.029  357.465   31.064  338.818   38.090  394.498   53.678  518.331 30.574  550.589 40.669  -32.25842      50.88008 
1 1 1 -4  5   24 o 256.477 16.934  80.998    10.427  84.884    17.194  78.737    13.114  258.315 28.018  251.230 21.838  7.084473       35.52345 
1 1 1 -4  5   25 o 219.719 15.104  59.410    7.9632  63.321    13.016  57.070    10.067  223.502 24.524  213.896 19.717  9.605530       31.46709 
1 1 1 -4  5   26 o 66.796  27.979  1.6805    7.5821  1.6805    7.5821  0.0000    0.0000  66.796  27.979  ?       ?       0.000000       27.97944 
1 1 1 -4  5   27 o 105.155 16.959  14.023    4.1590  14.246    9.1484  13.965    4.6694  103.252 32.721  104.263 19.259  -1.011330      37.96848 
1 1 1 -4  5   28 o 116.042 17.520  17.143    4.7555  0.0000    0.0000  17.143    4.7555  ?       ?       116.042 17.520  0.000000       17.51967 
1 1 1 -4  5   29 o 183.541 15.400  42.148    6.7608  52.743    12.701  37.960    7.9864  198.632 27.199  172.279 19.547  26.35255       33.49410 
1 1 1 -4  5   30 o 305.375 20.449  119.766   14.989  119.148   25.103  120.109   18.686  285.952 37.247  300.344 26.027  -14.39163      45.43932 
1 1 1 -4  6   1  o 666.313 33.176  545.862   53.200  501.053   75.189  590.785   75.283  631.164 49.746  687.796 45.595  -56.63232      67.48000 
1 1 1 -4  6   2  o 822.370 47.750  848.003   94.395  0.0000    0.0000  848.003   94.395  ?       ?       822.370 47.750  0.000000       47.74987 
1 1 1 -4  6   3  o 770.863 38.224  736.841   70.916  715.070   100.277 758.623   100.303 748.207 55.918  772.057 54.156  -23.85046      77.84402 
1 1 1 -4  6   4  o 223.454 8.8118  60.456    4.7444  60.419    6.7059  60.493    6.7132  223.044 12.503  223.181 12.509  -0.1366119     17.68670 
1 1 1 -4  6   5  o 171.695 13.287  35.933    5.4650  39.529    7.7194  32.319    7.7379  179.437 18.065  161.678 20.268  17.75865       27.15043 
1 1 1 -4  6   6  o 429.090 25.265  226.384   26.057  226.384   26.057  0.0000    0.0000  429.090 25.265  ?       ?       0.000000       25.26548 
1 1 1 -4  6   7  o 66.296  9.6796  5.4292    1.5036  6.9597    2.1780  4.0358    2.0782  74.790  12.504  56.659  14.971  18.13136       19.50557 
1 1 1 -4  6   8  o 250.336 9.5364  75.916    5.7530  78.815    8.1628  73.055    8.1094  254.657 13.323  245.091 13.760  9.565430       19.15367 
1 1 1 -4  6   9  o 691.219 38.964  595.720   64.759  0.0000    0.0000  595.720   64.759  ?       ?       691.219 38.964  0.000000       38.96426 
1 1 1 -4  6   10 o 687.252 26.631  577.357   44.103  603.349   62.423  551.453   62.318  698.492 37.151  666.936 38.872  31.55603       53.77000 
1 1 1 -4  6   11 o 511.175 18.492  317.197   22.784  315.528   29.954  319.488   35.094  508.761 24.459  511.051 28.558  -2.290009      37.60043 
1 1 1 -4  6   12 o 934.581 66.580  1109.60   149.240 1109.60   149.240 0.0000    0.0000  934.581 66.580  ?       ?       0.000000       66.57977 
1 1 1 -4  6   13 o 61.612  18.006  4.6779    2.8462  4.5538    3.3477  5.0017    5.4060  62.015  19.810  69.972  25.137  -7.957447      32.00476 
1 1 1 -4  6   14 o 632.106 31.286  488.756   47.596  461.059   67.474  516.187   67.149  609.143 46.227  645.808 43.319  -36.66602      63.35157 
1 1 1 -4  6   15 o 92.340  20.076  10.745    4.3478  0.0000    0.0000  10.745    4.3478  ?       ?       92.340  20.076  0.000000       20.07645 
1 1 1 -4  6   16 o 384.138 19.674  179.578   18.185  183.636   38.138  178.384   20.688  383.119 41.917  382.379 22.510  0.7401733      47.57858 
1 1 1 -4  6   17 o 577.956 28.667  409.492   39.875  405.319   45.769  422.634   81.225  573.503 33.199  573.071 59.577  0.4316406      68.20217 
1 1 1 -4  6   18 o 375.302 17.122  171.289   15.473  160.085   22.088  182.084   21.682  361.152 25.497  385.764 23.391  -24.61255      34.60116 
1 1 1 -4  6   19 o 277.238 24.927  94.763    16.506  94.763    16.506  0.0000    0.0000  277.238 24.927  ?       ?       0.000000       24.92659 
1 1 1 -4  6   20 o 150.471 11.819  27.602    4.2589  27.919    5.6571  27.187    6.4705  150.765 15.775  148.274 18.475  2.490875       24.29416 
1 1 1 -4  6   21 o 355.776 19.824  155.286   16.960  149.470   24.992  160.250   23.090  345.364 30.280  359.075 26.829  -13.71167      40.45631 
1 1 1 -4  6   22 o 562.976 33.716  401.773   45.616  0.0000    0.0000  401.773   45.616  ?       ?       562.976 33.716  0.000000       33.71615 
1 1 1 -4  6   23 o 133.194 12.353  21.763    3.9269  26.501    5.8114  17.782    5.3271  146.204 16.767  118.826 19.226  27.37774       25.51007 
1 1 1 -4  6   24 o 151.713 13.862  28.337    5.0211  30.721    8.2251  26.921    6.3394  155.667 22.541  146.778 18.285  8.889267       29.02518 
1 1 1 -4  6   25 o 371.522 33.914  181.643   30.084  181.643   30.084  0.0000    0.0000  371.522 33.914  ?       ?       0.000000       33.91429 
1 1 1 -4  6   26 f 352.219 20.163  155.481   17.074  159.933   26.487  152.316   22.333  347.899 31.890  343.543 27.148  4.355957       41.88008 
1 1 1 -4  6   27 o 201.688 14.738  50.463    7.1268  0.0000    0.0000  50.463    7.1268  ?       ?       201.688 14.738  0.000000       14.73814 
1 1 1 -4  6   28 o 343.967 17.887  148.617   14.802  137.727   27.181  153.209   17.649  312.454 36.733  346.550 21.196  -34.09586      42.41025 
1 1 1 -4  6   29 o 216.275 13.366  58.058    6.9451  55.225    13.319  59.116    8.1391  201.893 28.086  217.161 15.629  -15.26796      32.14157 
1 1 1 -4  7   1  o 331.949 20.133  134.407   16.059  0.0000    0.0000  134.407   16.059  ?       ?       331.949 20.133  0.000000       20.13308 
1 1 1 -4  7   2  o 486.309 21.204  288.370   24.835  288.545   38.750  288.247   32.353  482.890 33.445  484.477 27.777  -1.586700      43.47570 
1 1 1 -4  7   3  o 689.975 34.576  589.991   57.411  587.830   81.168  592.155   81.215  679.338 49.837  681.963 49.669  -2.625305      70.36130 
1 1 1 -4  7   4  o 371.399 20.321  168.581   18.152  168.680   25.663  168.483   25.678  369.168 29.028  368.940 29.063  0.2284851      41.07603 
1 1 1 -4  7   5  o 252.670 13.697  77.637    8.3237  77.637    8.3237  0.0000    0.0000  252.670 13.697  ?       ?       0.000000       13.69653 
1 1 1 -4  7   6  o 291.087 12.826  102.885   8.9913  101.973   12.693  103.804   12.739  288.917 18.291  291.528 18.190  -2.610748      25.79611 
1 1 1 -4  7   7  o 540.306 27.412  359.226   35.640  366.435   50.371  351.998   50.436  540.602 38.853  529.333 39.757  11.26849       55.58937 
1 1 1 -4  7   8  o 275.977 23.663  93.583    15.614  0.0000    0.0000  93.583    15.614  ?       ?       275.977 23.663  0.000000       23.66279 
1 1 1 -4  7   9  o 415.334 16.832  209.479   16.843  214.006   23.836  204.965   23.802  418.595 23.683  409.527 24.182  9.068115       33.84744 
1 1 1 -4  7   10 f 405.742 21.353  200.401   20.843  212.270   29.512  188.590   29.440  416.055 29.574  391.642 31.400  24.41385       43.13404 
1 1 1 -4  7   11 o 529.361 20.802  340.351   26.533  338.077   37.547  342.619   37.501  525.918 29.692  529.503 29.451  -3.584534      41.82136 
1 1 1 -4  7   12 o 315.356 19.571  120.973   14.827  120.973   14.827  0.0000    0.0000  315.356 19.571  ?       ?       0.000000       19.57109 
1 1 1 -4  7   13 o 312.983 15.145  118.820   11.410  111.032   18.565  123.547   14.463  301.110 25.786  318.745 18.879  -17.63513      31.95894 
1 1 1 -4  7   14 o 233.066 10.296  65.784    5.7792  66.304    8.8820  65.403    7.6106  233.470 15.852  232.102 13.642  1.367828       20.91388 
1 1 1 -4  7   15 o 426.446 23.851  221.949   24.458  0.0000    0.0000  221.949   24.458  ?       ?       426.446 23.851  0.000000       23.85110 
1 1 1 -4  7   16 o 535.670 19.713  348.932   25.450  342.182   33.493  358.155   39.150  528.943 26.310  540.092 30.145  -11.14856      40.01199 
1 1 1 -4  7   17 o 599.276 35.182  444.420   50.678  435.118   88.217  449.002   61.913  576.785 64.452  598.719 43.122  -21.93408      77.54691 
1 1 1 -4  7   18 f 284.280 24.461  99.467    16.625  99.467    16.625  0.0000    0.0000  284.280 24.461  ?       ?       0.000000       24.46125 
1 1 1 -4  7   19 o 407.978 19.390  203.306   19.044  195.830   24.439  214.864   30.387  398.675 25.526  415.925 30.473  -17.25021      39.75094 
1 1 1 -4  7   20 o 208.015 12.666  52.692    6.3305  49.516    8.3069  57.092    9.7770  200.851 17.299  215.429 18.993  -14.57776      25.69026 
1 1 1 -4  7   21 o 193.199 18.998  46.108    8.7465  0.0000    0.0000  46.108    8.7465  ?       ?       193.199 18.998  0.000000       18.99754 
1 1 1 -4  7   22 o 89.391  16.995  10.092    3.5337  3.2891    5.7138  14.306    4.4969  64.664  25.271  106.618 18.118  -41.95328      31.09483 
1 1 1 -4  7   23 o 247.307 13.989  74.900    8.3184  81.043    11.427  67.976    12.132  255.899 18.624  233.163 21.806  22.73610       28.67680 
1 1 1 -4  7   24 o 370.504 32.731  178.882   28.976  178.882   28.976  0.0000    0.0000  370.504 32.731  ?       ?       0.000000       32.73066 
1 1 1 -4  7   25 f 233.256 16.371  67.416    9.1603  64.476    15.056  69.143    11.542  222.312 28.723  234.508 20.596  -12.19560      35.34422 
1 1 1 -4  7   26 o 243.767 14.123  73.355    8.2760  63.785    13.731  78.816    10.372  221.355 26.201  251.387 17.193  -30.03233      31.33798 
1 1 1 -4  7   27 o 223.074 19.540  63.075    10.417  81.132    28.721  60.339    11.179  221.831 54.118  217.005 21.625  4.826736       58.27820 
1 1 1 -4  7   28 o 132.462 14.641  22.014    4.6040  28.217    7.9772  18.916    5.6377  146.320 23.368  120.685 20.053  25.63609       30.79227 
1 1 1 -4  7   29 o 51.859  19.990  2.4544    3.5378  7.2115    6.8541  0.7268    4.1305  77.456  28.238  48.755  20.551  28.70082       34.92403 
1 1 1 -4  8   1  o 297.961 25.287  109.310   18.019  0.0000    0.0000  109.310   18.019  ?       ?       297.961 25.287  0.000000       25.28711 
1 1 1 -4  8   2  o 233.939 15.445  66.702    8.6743  61.851    12.214  71.639    12.322  223.912 22.916  241.461 21.357  -17.54878      31.32565 
1 1 1 -4  8   3  o 557.581 28.582  383.455   38.346  388.836   54.195  378.060   54.265  555.502 40.693  547.328 41.373  8.173401       58.03120 
1 1 1 -4  8   4  o 385.918 23.545  182.874   21.833  182.874   21.833  0.0000    0.0000  385.918 23.545  ?       ?       0.000000       23.54516 
1 1 1 -4  8   5  o 51.415  12.664  3.3302    1.5615  3.3160    2.2313  3.3439    2.1859  52.297  16.098  52.362  15.898  -0.6432724E-01 22.62547 
1 1 1 -4  8   6  o 385.989 16.062  181.138   14.935  178.857   21.098  183.429   21.144  382.124 22.976  387.054 22.727  -4.929535      32.31751 
1 1 1 -4  8   7  o 746.941 42.295  697.282   75.959  0.0000    0.0000  697.282   75.959  ?       ?       746.941 42.295  0.000000       42.29518 
1 1 1 -4  8   8  o 96.770  11.617  11.488    2.6598  11.147    4.6319  11.656    3.2488  93.965  20.952  97.094  14.286  -3.128616      25.35938 
1 1 1 -4  8   9  o 723.564 31.683  640.834   55.212  668.320   88.395  623.252   70.699  731.358 50.371  710.083 41.420  21.27490       65.21388 
1 1 1 -4  8   10 o 503.550 20.039  307.854   24.312  281.668   34.301  334.288   34.464  479.927 29.751  523.485 27.365  -43.55878      40.42208 
1 1 1 -4  8   11 o 581.244 33.583  413.772   46.925  413.772   46.925  0.0000    0.0000  581.244 33.583  ?       ?       0.000000       33.58327 
1 1 1 -4  8   12 o 263.615 16.209  84.441    10.266  78.052    14.389  91.064    14.651  252.393 23.899  273.013 22.426  -20.61971      32.77332 
1 1 1 -4  8   13 o 221.512 15.058  59.666    8.0048  45.241    11.264  74.383    11.377  191.283 24.989  246.938 19.236  -55.65518      31.53555 
1 1 1 -4  8   14 f 695.272 48.996  605.515   81.716  0.0000    0.0000  605.515   81.716  ?       ?       695.272 48.996  0.000000       48.99592 
1 1 1 -4  8   15 o 388.748 20.996  184.176   19.632  185.539   27.821  182.824   27.707  388.309 29.907  385.415 30.013  2.893372       42.36997 
1 1 1 -4  8   16 o 467.049 27.976  267.777   31.400  249.449   54.789  276.742   38.318  441.623 52.409  473.052 33.774  -31.42944      62.34831 
1 1 1 -4  8   17 o 581.621 42.510  425.138   59.280  425.138   59.280  0.0000    0.0000  581.621 42.510  ?       ?       0.000000       42.51043 
1 1 1 -4  8   18 o 128.102 14.273  20.151    4.3394  19.796    6.0515  20.526    6.2259  125.816 20.637  128.126 20.843  -2.310280      29.33136 
1 1 1 -4  8   19 o 508.149 23.581  317.632   28.850  305.482   32.083  368.967   65.948  496.944 26.841  529.281 52.293  -32.33630      58.77895 
1 1 1 -4  8   20 o 101.927 31.502  13.037    8.5339  0.0000    0.0000  13.037    8.5339  ?       ?       101.927 31.502  0.000000       31.50162 
1 1 1 -4  8   21 o 45.817  17.001  1.9922    2.5025  -1.6787   3.3981  6.3430    3.6994  38.524  17.352  71.007  20.464  -32.48310      26.83004 
1 1 1 -4  8   22 f 424.475 22.831  224.385   23.311  228.792   33.802  220.389   32.190  421.322 33.507  414.289 32.442  7.032227       46.63927 
1 1 1 -4  8   23 o 188.619 17.326  44.127    7.8019  44.127    7.8019  0.0000    0.0000  188.619 17.326  ?       ?       0.000000       17.32642 
1 1 1 -4  8   24 o 192.925 13.606  45.786    6.2965  46.312    9.0325  45.289    8.7820  192.081 19.760  190.053 19.412  2.027725       27.69969 
1 1 1 -4  8   25 o 314.709 17.478  123.259   13.227  120.154   17.733  127.154   19.860  306.576 24.154  313.699 26.470  -7.123077      35.83409 
1 1 1 -4  8   26 o 193.912 20.901  48.000    9.6304  0.0000    0.0000  48.000    9.6304  ?       ?       193.912 20.901  0.000000       20.90082 
1 1 1 -4  8   27 f 188.273 14.760  44.179    6.6555  42.594    9.6891  45.594    9.1578  181.093 22.656  188.642 20.434  -7.548920      30.50995 
1 1 1 -4  8   28 o 162.727 16.285  33.424    6.3117  28.767    11.941  35.229    7.4353  140.294 35.292  165.885 18.903  -25.59117      40.03551 
1 1 1 -4  9   1  o 648.337 25.608  515.995   40.004  494.656   56.540  537.385   56.608  628.864 37.410  656.469 35.854  -27.60461      51.81698 
1 1 1 -4  9   2  o 522.639 26.777  336.298   33.674  334.087   38.529  343.449   69.290  519.251 30.875  511.117 57.129  8.133698       64.93797 
1 1 1 -4  9   3  o 286.296 25.009  101.125   17.112  101.125   17.112  0.0000    0.0000  286.296 25.009  ?       ?       0.000000       25.00855 
1 1 1 -4  9   4  f 273.013 17.024  90.900    11.165  93.811    15.759  87.965    15.820  276.033 23.883  267.017 24.824  9.015778       34.44781 
1 1 1 -4  9   5  o 203.600 17.599  50.710    8.5658  53.607    14.917  49.285    10.463  206.689 30.837  199.938 22.041  6.750671       37.90385 
1 1 1 -4  9   6  o 220.977 22.159  60.002    11.662  0.0000    0.0000  60.002    11.662  ?       ?       220.977 22.159  0.000000       22.15879 
1 1 1 -4  9   7  o 513.330 30.691  323.278   37.862  385.522   65.397  291.895   46.436  553.992 49.414  484.928 40.020  69.06363       63.58742 
1 1 1 -4  9   8  o 87.879  18.062  9.6996    3.7038  8.4357    5.6005  10.682    4.9379  83.237  25.482  91.986  22.438  -8.749115      33.95340 
1 1 1 -4  9   9  o 175.365 15.150  37.485    6.3512  37.157    8.8928  37.826    9.0738  173.705 21.676  175.245 21.925  -1.540573      30.83111 
1 1 1 -4  9   10 o 530.470 38.641  346.499   49.148  346.499   49.148  0.0000    0.0000  530.470 38.641  ?       ?       0.000000       38.64133 
1 1 1 -4  9   11 o 908.606 35.866  1011.99   78.520  942.076   110.986 1082.05   111.103 868.697 53.175  933.230 49.490  -64.53284      72.64143 
1 1 1 -4  9   12 o 459.012 20.192  256.082   22.322  269.070   28.436  235.229   36.031  469.656 25.171  436.996 34.430  32.65997       42.64997 
1 1 1 -4  9   13 o 327.409 26.741  131.506   20.953  0.0000    0.0000  131.506   20.953  ?       ?       327.409 26.741  0.000000       26.74123 
1 1 1 -4  9   14 f 468.001 19.177  266.291   21.621  260.257   30.577  272.326   30.577  460.894 27.606  471.652 26.965  -10.75876      38.59033 
1 1 1 -4  9   15 o 491.835 29.665  297.379   35.061  315.675   61.220  288.450   42.770  497.942 51.676  481.941 37.043  16.00006       63.58152 
1 1 1 -4  9   16 o 682.868 50.009  593.144   81.874  593.144   81.874  0.0000    0.0000  682.868 50.009  ?       ?       0.000000       50.00925 
1 1 1 -4  9   17 o 59.046  18.497  4.2001    2.9315  7.1708    4.1326  1.1914    4.1590  75.719  21.568  51.625  21.084  24.09443       30.16161 
1 1 1 -4  9   18 o 232.992 14.411  66.178    8.0664  67.019    9.2880  63.596    16.272  234.113 16.539  224.489 30.838  9.623627       34.99297 
1 1 1 -4  9   19 o 56.834  21.740  2.7435    4.1622  0.0000    0.0000  2.7435    4.1622  ?       ?       56.834  21.740  0.000000       21.73994 
1 1 1 -4  9   20 o 284.631 17.423  99.440    11.915  104.409   17.066  94.714    16.643  289.331 24.666  275.233 25.331  14.09769       35.35630 
1 1 1 -4  9   21 o 42.969  18.967  -1.0781   3.8517  -4.0821   4.6397  5.5820    6.9085  41.273  19.204  75.287  28.186  -34.01418      34.10588 
1 1 1 -4  9   22 o 303.754 27.237  117.314   19.762  117.314   19.762  0.0000    0.0000  303.754 27.237  ?       ?       0.000000       27.23695 
1 1 1 -4  9   23 o 181.272 12.855  40.342    5.5895  42.411    7.6513  37.974    8.1851  184.641 17.368  173.829 19.860  10.81154       26.38327 
1 1 1 -4  9   24 o 46.927  18.941  1.3169    3.3106  2.8109    5.0951  0.2253    4.3552  60.106  23.750  49.052  20.906  11.05367       31.64094 
1 1 1 -4  9   25 o 202.268 21.604  52.272    10.387  0.0000    0.0000  52.272    10.387  ?       ?       202.268 21.604  0.000000       21.60439 
1 1 1 -4  9   26 o 215.517 13.552  57.485    7.0154  59.158    9.3164  55.293    10.662  216.654 17.973  207.490 21.600  9.163040       28.09956 
1 1 1 -4  9   27 o 87.956  20.642  10.230    4.3075  4.2234    7.3844  13.328    5.3033  70.633  28.366  99.983  22.514  -29.35045      36.21434 
1 1 1 -4  10  1  o 771.838 33.905  739.593   63.025  739.873   100.868 739.414   80.722  754.533 55.767  764.645 43.912  -10.11206      70.98030 
1 1 1 -4  10  2  o 130.065 22.555  21.225    6.8257  21.225    6.8257  0.0000    0.0000  130.065 22.555  ?       ?       0.000000       22.55452 
1 1 1 -4  10  3  o 365.586 20.447  163.175   17.975  174.441   25.413  151.897   25.427  376.171 28.187  350.283 30.367  25.88736       41.43301 
1 1 1 -4  10  4  o 317.456 18.532  122.789   14.141  125.655   19.962  119.902   20.036  319.719 26.088  312.098 26.852  7.621643       37.43838 
1 1 1 -4  10  5  o 346.463 22.949  146.646   19.087  163.539   33.291  138.373   23.297  362.190 38.670  335.281 29.068  26.90872       48.37667 
1 1 1 -4  10  6  o 465.840 27.107  265.216   30.354  0.0000    0.0000  265.216   30.354  ?       ?       465.840 27.107  0.000000       27.10650 
1 1 1 -4  10  7  o 249.005 11.817  75.127    7.0838  76.596    8.7613  72.353    12.038  251.198 14.509  243.394 20.682  7.803421       25.26385 
1 1 1 -4  10  8  o 1138.13 44.538  1596.94   122.141 1607.32   172.710 1586.56   172.758 1129.73 63.580  1122.05 64.040  7.678223       90.24149 
1 1 1 -4  10  9  o 211.694 22.794  54.998    11.466  54.998    11.466  0.0000    0.0000  211.694 22.794  ?       ?       0.000000       22.79399 
1 1 1 -4  10  10 o 410.291 25.300  205.392   24.939  207.948   30.612  200.348   43.002  411.753 31.023  400.551 45.260  11.20157       54.87145 
1 1 1 -4  10  11 o 374.368 18.140  170.259   16.347  165.007   20.710  178.937   26.623  367.748 23.449  381.956 29.090  -14.20804      37.36394 
1 1 1 -4  10  12 o 381.381 22.814  177.442   20.910  0.0000    0.0000  177.442   20.910  ?       ?       381.381 22.814  0.000000       22.81381 
1 1 1 -4  10  13 o 422.663 22.461  217.873   22.837  204.322   32.198  231.591   32.396  406.821 33.068  433.802 31.140  -26.98108      45.42249 
1 1 1 -4  10  14 o 391.599 21.333  187.067   20.092  190.186   28.359  183.924   28.471  392.842 30.132  386.106 30.798  6.736145       43.08656 
1 1 1 -4  10  15 o 298.625 19.537  108.897   14.008  108.897   14.008  0.0000    0.0000  298.625 19.537  ?       ?       0.000000       19.53736 
1 1 1 -4  10  16 o 150.947 15.233  27.930    5.4752  22.358    7.4877  34.334    8.0267  133.203 24.174  166.639 20.375  -33.43594      31.61506 
1 1 1 -4  10  17 o 686.455 31.006  585.719   51.253  564.711   65.616  618.595   82.083  666.911 40.951  690.330 49.581  -23.41913      64.30598 
1 1 1 -4  10  18 o 405.528 24.345  203.285   23.725  0.0000    0.0000  203.285   23.725  ?       ?       405.528 24.345  0.000000       24.34457 
1 1 1 -4  10  19 o 62.778  19.736  4.7871    3.3344  -0.5745   4.7491  9.9995    4.6826  49.561  21.484  88.408  22.022  -38.84669      30.76564 
1 1 1 -4  10  20 o 203.173 12.260  50.393    5.9857  50.443    8.4350  50.343    8.4953  202.121 17.457  201.880 17.606  0.2411804      24.79367 
1 1 1 -4  10  21 o 162.133 22.815  33.299    8.6839  33.299    8.6839  0.0000    0.0000  162.133 22.815  ?       ?       0.000000       22.81519 
1 1 1 -4  10  22 o 68.688  18.956  6.0216    3.2460  2.2526    4.6283  9.6702    4.5538  56.677  22.559  86.415  21.825  -29.73775      31.38853 
1 1 1 -4  10  23 o 127.275 15.330  20.209    4.6159  20.652    7.2557  19.907    5.9826  125.674 24.795  124.750 20.581  0.9237976      32.22417 
1 1 1 -4  10  24 o 154.495 14.699  29.680    5.4167  0.0000    0.0000  29.680    5.4167  ?       ?       154.495 14.699  0.000000       14.69936 
1 1 1 -4  10  25 o 186.070 13.036  42.790    5.8189  40.134    10.539  43.954    6.9793  174.465 25.797  187.691 15.542  -13.22505      30.11693 
1 1 1 -4  10  26 o 105.833 17.125  14.347    4.2262  3.6381    7.3087  19.727    5.1801  69.064  28.046  124.218 17.780  -55.15380      33.20665 
1 1 1 -4  11  1  o 573.551 32.251  406.261   44.477  406.261   44.477  0.0000    0.0000  573.551 32.251  ?       ?       0.000000       32.25051 
1 1 1 -4  11  2  o 334.917 20.874  136.936   16.794  136.936   16.794  0.0000    0.0000  334.917 20.874  ?       ?       0.000000       20.87386 
1 1 1 -4  11  3  o 402.812 15.360  196.837   14.910  202.925   23.059  192.463   19.546  407.662 23.529  397.545 20.433  10.11728       31.16305 
1 1 1 -4  11  4  o 486.367 25.366  288.682   29.682  286.033   41.968  291.332   41.985  481.381 36.381  485.941 36.044  -4.559875      51.21321 
1 1 1 -4  11  5  o 692.038 73.148  618.412   120.364 0.0000    0.0000  618.412   120.364 ?       ?       692.038 73.148  0.000000       73.14799 
1 1 1 -4  11  6  o 291.228 14.795  102.871   10.368  102.979   17.094  102.808   13.041  290.162 24.635  290.728 18.679  -0.5662537     30.91581 
1 1 1 -4  11  7  o 903.813 30.115  995.886   65.619  961.650   92.764  1030.17   92.834  883.348 43.633  914.973 42.139  -31.62512      60.65918 
1 1 1 -4  11  8  o 547.311 39.704  369.225   52.105  369.225   52.105  0.0000    0.0000  547.311 39.704  ?       ?       0.000000       39.70378 
1 1 1 -4  11  9  o 365.361 15.844  161.891   13.942  160.705   19.513  163.128   19.928  363.178 22.364  365.870 22.672  -2.691254      31.84591 
1 1 1 -4  11  10 o 449.091 20.623  245.258   22.300  248.378   36.015  243.318   28.399  449.284 33.443  446.246 26.479  3.037537       42.65646 
1 1 1 -4  11  11 o 821.150 46.919  841.038   92.627  0.0000    0.0000  841.038   92.627  ?       ?       821.150 46.919  0.000000       46.91896 
1 1 1 -4  11  12 o 562.221 25.578  386.092   34.627  377.943   44.159  399.104   55.799  554.034 33.166  566.471 41.080  -12.43695      52.79715 
1 1 1 -4  11  13 f 621.054 27.433  472.392   41.031  453.558   52.423  502.175   65.924  605.373 36.032  633.673 43.353  -28.29968      56.37220 
1 1 1 -4  11  14 o 569.313 33.197  400.894   45.430  400.894   45.430  0.0000    0.0000  569.313 33.197  ?       ?       0.000000       33.19701 
1 1 1 -4  11  15 o 102.487 21.060  13.271    5.0364  14.228    5.7095  9.9125    10.692  105.918 22.989  97.380  35.303  8.537788       42.12820 
1 1 1 -4  11  16 o 213.023 12.995  55.244    6.6516  58.788    8.2365  48.599    11.278  219.367 15.655  197.616 24.140  21.75188       28.77226 
1 1 1 -4  11  17 o 167.115 23.075  34.936    9.0615  0.0000    0.0000  34.936    9.0615  ?       ?       167.115 23.075  0.000000       23.07481 
1 1 1 -4  11  18 o 408.652 19.768  205.301   19.445  194.929   24.619  222.503   31.706  395.604 25.920  419.747 31.518  -24.14261      40.80686 
1 1 1 -4  11  19 o 348.433 17.276  149.106   14.487  165.078   24.069  140.033   18.142  361.889 27.761  335.629 22.520  26.25980       35.74606 
1 1 1 -4  11  20 o 191.152 17.850  45.300    8.1424  44.908    10.675  45.845    12.591  188.350 24.022  188.608 28.542  -0.2579041     37.30585 
1 1 1 -4  11  21 o 62.773  23.256  3.9611    4.6793  3.8657    5.7450  4.1490    8.0654  66.102  25.476  74.436  29.729  -8.334488      39.15116 
1 1 1 -4  11  22 o 305.101 16.059  115.020   11.787  112.191   14.898  119.755   19.273  299.016 20.766  305.489 26.391  -6.473328      33.58140 
1 1 1 -4  11  23 o 172.890 24.017  38.678    9.7542  0.0000    0.0000  38.678    9.7542  ?       ?       172.890 24.017  0.000000       24.01673 
1 1 1 -4  11  24 o 402.745 22.745  207.425   22.025  206.443   31.753  208.336   30.577  388.470 34.206  392.381 32.571  -3.911591      47.23280 
1 1 1 -4  11  25 o 339.355 20.072  146.507   16.371  161.751   24.010  133.262   22.380  347.388 28.889  314.097 29.873  33.29166       41.55688 
1 1 1 -4  12  1  o 394.560 23.400  190.041   22.190  190.041   22.190  0.0000    0.0000  394.560 23.400  ?       ?       0.000000       23.40029 
1 1 1 -4  12  2  o 391.047 15.251  185.413   14.370  195.034   22.297  178.578   18.794  399.937 23.192  383.083 20.395  16.85443       30.88389 
1 1 1 -4  12  3  o 482.687 25.249  284.025   29.321  282.753   41.424  285.303   41.509  479.175 36.073  481.367 35.978  -2.192169      50.94782 
1 1 1 -4  12  4  o 702.246 50.395  613.695   84.872  0.0000    0.0000  613.695   84.872  ?       ?       702.246 50.395  0.000000       50.39522 
1 1 1 -4  12  5  o 329.580 13.495  131.573   10.715  130.354   16.688  132.429   13.976  327.214 21.240  330.256 17.592  -3.042236      27.57911 
1 1 1 -4  12  6  o 597.565 30.184  435.983   43.405  431.942   61.362  440.030   61.405  591.266 43.287  596.926 42.895  -5.659973      60.94048 
1 1 1 -4  12  7  o 705.687 38.293  612.141   64.995  612.141   64.995  0.0000    0.0000  705.687 38.293  ?       ?       0.000000       38.29316 
1 1 1 -4  12  8  o 247.655 12.830  74.375    7.6448  61.074    10.501  89.377    11.151  223.583 19.653  271.110 17.125  -47.52699      26.06748 
1 1 1 -4  12  9  o 423.633 17.712  217.883   18.075  203.137   25.444  232.905   25.682  407.653 25.989  436.911 24.445  -29.25882      35.67868 
1 1 1 -4  12  10 o 498.375 29.576  304.508   35.425  0.0000    0.0000  304.508   35.425  ?       ?       498.375 29.576  0.000000       29.57551 
1 1 1 -4  12  11 o 304.259 14.482  112.357   10.607  107.830   14.918  116.984   15.084  297.165 20.928  309.684 20.288  -12.51849      29.14717 
1 1 1 -4  12  12 o 932.729 46.185  1090.84   103.677 1092.95   146.521 1088.72   146.721 915.390 66.759  913.363 67.004  2.027527       94.58507 
1 1 1 -4  12  13 o 421.729 17.970  216.445   18.254  205.879   25.715  227.177   25.916  409.426 26.152  430.458 25.046  -21.03226      36.21117 
1 1 1 -4  12  14 o 220.340 17.840  59.425    9.4089  59.425    9.4089  0.0000    0.0000  220.340 17.840  ?       ?       0.000000       17.83993 
1 1 1 -4  12  15 o 215.635 12.162  56.545    6.3057  55.516    8.9011  57.582    8.9342  212.822 17.478  216.819 17.209  -3.996964      24.52792 
1 1 1 -4  12  16 o 457.666 34.433  264.397   37.766  0.0000    0.0000  264.397   37.766  ?       ?       457.666 34.433  0.000000       34.43279 
1 1 1 -4  12  17 o 477.274 23.758  282.005   27.290  216.330   55.230  303.218   31.389  392.525 60.199  493.486 26.443  -100.9609      65.75099 
1 1 1 -4  12  18 o 444.165 23.798  245.514   25.426  249.091   35.991  241.950   35.924  440.556 34.104  433.799 34.588  6.756622       48.57359 
1 1 1 -4  12  19 o 215.205 13.436  56.702    6.9460  59.911    8.6945  51.041    11.549  220.476 16.453  200.915 24.302  19.56020       29.34766 
1 1 1 -4  12  20 o 195.879 23.403  48.625    10.848  48.625    10.848  0.0000    0.0000  195.879 23.403  ?       ?       0.000000       23.40264 
1 1 1 -4  12  21 o 227.000 16.556  63.868    9.0107  63.707    12.859  64.024    12.631  223.464 24.221  224.284 23.684  -0.8206024     33.87589 
1 1 1 -4  12  22 o 328.105 29.052  141.064   22.775  0.0000    0.0000  141.064   22.775  ?       ?       328.105 29.052  0.000000       29.05194 
1 1 1 -4  12  23 o 167.306 14.393  34.771    5.7571  33.167    7.1857  37.646    9.6205  161.804 18.741  170.044 24.110  -8.240219      30.53694 
1 1 1 -4  12  24 f 147.176 16.037  27.257    5.6061  26.473    7.4866  28.258    8.4586  142.304 22.542  145.954 24.898  -3.650070      33.58609 
1 1 1 -4  12  25 o 252.085 27.364  84.880    16.387  84.880    16.387  0.0000    0.0000  252.085 27.364  ?       ?       0.000000       27.36412 
1 1 1 -4  13  1  f 342.720 19.758  142.854   16.279  147.486   23.011  138.213   23.032  347.022 27.696  335.684 28.695  11.33844       39.88046 
1 1 1 -4  13  2  o 312.763 11.919  118.421   8.9833  117.495   12.631  119.369   12.779  311.085 16.882  313.556 16.944  -2.471802      23.91822 
1 1 1 -4  13  3  o 645.925 46.582  516.719   72.153  0.0000    0.0000  516.719   72.153  ?       ?       645.925 46.582  0.000000       46.58219 
1 1 1 -4  13  4  o 671.237 24.536  547.761   39.694  534.378   52.241  566.043   61.058  661.122 32.833  679.219 37.379  -18.09637      49.75121 
1 1 1 -4  13  5  o 275.983 17.711  92.612    11.739  84.960    16.663  100.151   16.540  263.039 26.604  286.191 24.164  -23.15262      35.93990 
1 1 1 -4  13  6  o 449.047 22.596  245.387   24.418  245.387   24.418  0.0000    0.0000  449.047 22.596  ?       ?       0.000000       22.59607 
1 1 1 -4  13  7  o 246.272 17.040  73.817    10.069  72.281    13.988  75.469    14.506  242.664 24.199  247.949 24.554  -5.285416      34.47475 
1 1 1 -4  13  8  o 548.029 24.374  366.088   32.168  357.983   51.696  371.210   41.093  537.490 40.129  550.206 31.062  -12.71661      50.74616 
1 1 1 -4  13  9  o 101.878 28.134  13.056    7.1477  0.0000    0.0000  13.056    7.1477  ?       ?       101.878 28.134  0.000000       28.13419 
1 1 1 -4  13  10 o 542.867 28.056  361.050   36.646  388.115   51.756  333.840   51.895  559.318 38.565  517.268 41.914  42.05005       56.95652 
1 1 1 -4  13  11 o 755.744 29.761  701.203   54.194  707.089   76.609  695.308   76.675  752.515 42.339  745.958 42.755  6.557068       60.17105 
1 1 1 -4  13  12 o 267.621 17.680  87.377    11.359  93.194    15.973  81.425    16.157  275.177 24.292  256.597 26.461  18.57980       35.92039 
1 1 1 -4  13  13 o 532.241 39.932  357.016   50.937  357.016   50.937  0.0000    0.0000  532.241 39.932  ?       ?       0.000000       39.93222 
1 1 1 -4  13  14 o 129.420 17.841  20.781    5.4262  17.962    7.4982  23.880    7.8624  118.465 26.841  137.463 24.594  -18.99799      36.40504 
1 1 1 -4  13  15 o 70.922  20.067  6.3183    3.5895  7.9568    5.0484  4.6429    5.1047  80.007  24.133  67.245  24.391  12.76178       34.31180 
1 1 1 -4  13  16 o 193.927 24.158  47.155    11.066  0.0000    0.0000  47.155    11.066  ?       ?       193.927 24.158  0.000000       24.15842 
1 1 1 -4  13  17 o 375.525 17.961  173.344   16.236  166.336   26.337  177.640   20.621  361.835 30.431  378.155 22.691  -16.32010      37.95935 
1 1 1 -4  13  18 o 97.199  19.656  12.055    4.4537  14.302    6.0958  9.4814    6.5229  105.047 24.490  87.090  27.634  17.95666       36.92369 
1 1 1 -4  13  19 o 129.544 15.980  20.897    4.8919  20.897    4.8919  0.0000    0.0000  129.544 15.980  ?       ?       0.000000       15.97983 
1 1 1 -4  13  20 o 165.790 14.360  33.954    5.6912  35.577    8.8930  32.828    7.4064  167.029 22.635  161.501 19.382  5.527725       29.80006 
1 1 1 -4  13  21 o 174.535 24.270  39.373    9.9504  0.0000    0.0000  39.373    9.9504  ?       ?       174.535 24.270  0.000000       24.27026 
1 1 1 -4  13  22 o 54.166  20.867  2.6063    3.8532  7.4441    5.3519  -2.6002   5.5521  76.787  25.092  48.562  21.997  28.22540       33.36901 
1 1 1 -4  13  23 o 175.537 14.112  38.309    5.9301  35.983    7.3574  42.623    10.019  168.393 18.396  180.809 23.507  -12.41560      29.84987 
1 1 1 -4  13  24 o 77.679  26.202  7.6645    5.8246  7.6645    5.8246  0.0000    0.0000  77.679  26.202  ?       ?       0.000000       26.20221 
1 1 1 -4  14  1  o 409.168 17.558  203.059   17.304  216.393   24.483  189.749   24.460  421.541 24.158  394.389 25.831  27.15189       35.36762 
1 1 1 -4  14  2  o 738.945 41.547  672.127   73.821  0.0000    0.0000  672.127   73.821  ?       ?       738.945 41.547  0.000000       41.54716 
1 1 1 -4  14  3  o 380.038 21.197  175.670   19.371  182.504   27.354  168.795   27.437  386.029 29.576  370.908 30.921  15.12131       42.78852 
1 1 1 -4  14  4  o 716.270 25.912  624.605   44.734  624.899   58.885  624.203   68.791  714.185 34.252  711.821 40.193  2.363464       52.80785 
1 1 1 -4  14  5  o 715.833 51.576  640.875   88.535  640.875   88.535  0.0000    0.0000  715.833 51.576  ?       ?       0.000000       51.57558 
1 1 1 -4  14  6  o 354.908 29.311  154.721   24.891  154.721   24.891  0.0000    0.0000  354.908 29.311  ?       ?       0.000000       29.31090 
1 1 1 -4  14  7  o 371.348 18.067  167.593   16.149  170.794   20.399  162.219   26.430  374.164 22.689  363.071 30.432  11.09229       37.95935 
1 1 1 -4  14  8  o 302.430 21.902  111.757   15.883  108.234   27.185  113.583   19.571  293.685 39.329  303.972 26.948  -10.28748      47.67585 
1 1 1 -4  14  9  f 420.949 33.160  218.986   33.427  0.0000    0.0000  218.986   33.427  ?       ?       420.949 33.160  0.000000       33.15971 
1 1 1 -4  14  10 o 537.810 27.810  354.984   35.986  353.720   50.764  356.261   51.020  532.316 39.789  534.209 39.847  -1.892822      56.31105 
1 1 1 -4  14  11 o 258.907 17.638  81.823    10.959  82.406    15.324  81.213    15.679  258.434 24.867  256.355 25.679  2.078796       35.74564 
1 1 1 -4  14  12 o 408.940 21.175  204.703   20.835  204.703   20.835  0.0000    0.0000  408.940 21.175  ?       ?       0.000000       21.17525 
1 1 1 -4  14  13 o 745.648 33.220  694.769   59.651  691.979   76.370  699.133   95.530  735.606 43.193  727.195 54.817  8.411438       69.78922 
1 1 1 -4  14  14 o 346.837 15.674  146.766   13.091  143.922   15.637  153.430   23.934  342.608 18.979  350.436 28.536  -7.828949      34.27104 
1 1 1 -4  14  15 o 282.612 26.860  100.161   18.106  0.0000    0.0000  100.161   18.106  ?       ?       282.612 26.860  0.000000       26.86003 
1 1 1 -4  14  16 o 71.778  21.176  6.4680    3.9205  9.4737    5.2776  2.7671    5.8562  86.116  24.321  63.630  25.359  22.48614       35.13676 
1 1 1 -4  14  17 o 183.507 13.686  41.309    6.0196  37.150    9.6510  43.957    7.7011  171.112 24.023  188.507 17.108  -17.39476      29.49188 
1 1 1 -4  14  18 o 323.832 28.247  134.171   21.863  134.171   21.863  0.0000    0.0000  323.832 28.247  ?       ?       0.000000       28.24666 
1 1 1 -4  14  19 o 191.376 12.630  44.948    5.8027  43.260    6.9058  49.002    10.703  186.975 15.436  196.288 23.022  -9.312683      27.71792 
1 1 1 -4  14  20 o 404.604 22.315  207.150   21.713  229.427   45.503  200.582   24.707  393.895 48.899  394.840 26.065  -0.9449463     55.41230 
1 1 1 -4  14  21 o 174.531 19.854  38.688    8.2172  23.691    12.979  48.720    10.616  128.561 38.677  194.513 23.053  -65.95186      45.02644 
1 1 1 -4  14  22 o 133.725 14.996  22.411    4.7582  21.011    5.8812  25.064    8.0957  127.760 19.700  137.232 25.370  -9.472656      32.12013 
1 1 1 -4  14  23 o 193.551 18.833  47.623    8.6893  49.723    10.906  43.973    14.378  195.084 23.639  175.637 35.136  19.44624       42.34732 
1 1 1 -4  15  1  o 502.970 28.710  308.941   34.718  0.0000    0.0000  308.941   34.718  ?       ?       502.970 28.710  0.000000       28.71026 
1 1 1 -4  15  2  o 700.377 34.973  601.455   58.948  602.962   83.352  599.947   83.379  695.702 49.959  693.888 50.110  1.813904       70.75943 
1 1 1 -4  15  3  o 300.788 15.620  109.817   11.304  107.687   18.436  111.101   14.309  296.393 26.028  302.054 19.730  -5.661499      32.66105 
1 1 1 -4  15  4  o 587.130 21.454  419.072   30.359  429.146   39.901  405.223   46.783  592.707 27.963  574.309 33.892  18.39783       43.93909 
1 1 1 -4  15  5  o 274.586 25.227  92.539    16.537  92.539    16.537  0.0000    0.0000  274.586 25.227  ?       ?       0.000000       25.22698 
1 1 1 -4  15  6  o 165.680 16.098  33.567    6.3578  40.173    9.9832  29.061    8.2463  180.236 23.502  152.914 23.053  27.32188       32.92120 
1 1 1 -4  15  7  o 543.636 24.383  360.732   31.921  359.686   40.690  362.406   51.474  540.926 31.291  540.015 39.761  0.9106445      50.59711 
1 1 1 -4  15  8  o 542.898 40.730  367.723   52.995  0.0000    0.0000  367.723   52.995  ?       ?       542.898 40.730  0.000000       40.72998 
1 1 1 -4  15  9  o 417.910 17.982  212.526   18.101  208.352   25.450  216.799   25.749  412.056 25.711  420.415 25.489  -8.358887      36.20381 
1 1 1 -4  15  10 o 698.190 35.290  606.479   59.292  629.903   83.779  582.974   83.925  701.414 49.798  672.889 52.066  28.52563       72.04692 
1 1 1 -4  15  11 f 352.428 23.282  152.749   19.698  152.749   19.698  0.0000    0.0000  352.428 23.282  ?       ?       0.000000       23.28192 
1 1 1 -4  15  12 o 272.578 20.911  91.427    13.656  89.927    23.358  92.206    16.832  264.869 37.582  272.376 25.909  -7.507172      45.64753 
1 1 1 -4  15  13 f 196.229 16.509  47.267    7.7487  42.970    10.715  51.979    11.219  185.122 24.582  204.279 23.156  -19.15747      33.77088 
1 1 1 -4  15  14 o 161.476 19.037  32.392    7.2789  0.0000    0.0000  32.392    7.2789  ?       ?       161.476 19.037  0.000000       19.03675 
1 1 1 -4  15  15 o 34.692  16.436  -4.3438   3.6760  1.3340    5.0450  -10.7704  5.3674  56.059  23.094  36.213  17.785  19.84614       29.14876 
1 1 1 -4  15  16 o 244.484 12.068  72.937    7.1010  65.227    9.2137  84.217    11.144  230.016 16.706  261.168 17.781  -31.15190      24.39740 
1 1 1 -4  15  17 o 220.020 23.722  61.266    12.402  61.266    12.402  0.0000    0.0000  220.020 23.722  ?       ?       0.000000       23.72190 
1 1 1 -4  15  18 o 176.126 13.126  38.152    5.5411  41.864    6.8593  31.180    9.4008  183.859 15.600  154.857 26.070  29.00157       30.38114 
1 1 1 -4  15  19 o 437.055 21.297  240.644   22.404  232.569   36.108  245.699   28.569  413.342 36.561  435.866 27.286  -22.52411      45.62045 
1 1 1 -4  15  20 o 72.135  27.396  5.2838    6.5797  0.0000    0.0000  5.2838    6.5797  ?       ?       72.135  27.396  0.000000       27.39594 
1 1 1 -4  15  21 o 113.175 19.363  16.529    5.1004  17.164    6.6043  15.590    8.0288  113.310 24.830  106.408 29.979  6.902054       38.92608 
1 1 1 -4  15  22 o 51.308  20.422  1.9572    3.7934  4.4761    4.7775  -2.3404   6.2403  64.024  23.537  52.096  23.485  11.92831       33.24984 
1 1 1 -4  16  1  o 345.505 15.644  144.814   13.015  146.709   18.298  142.873   18.516  346.939 21.959  342.267 22.533  4.671265       31.46319 
1 1 1 -4  16  2  o 486.854 20.166  288.074   23.651  283.997   33.375  292.187   33.522  481.687 28.832  488.675 28.538  -6.987335      40.56692 
1 1 1 -4  16  3  o 365.167 17.807  162.024   15.651  165.695   19.813  155.930   25.525  368.603 22.370  356.074 29.971  12.52841       37.39856 
1 1 1 -4  16  4  o 527.286 39.351  344.690   49.732  344.690   49.732  0.0000    0.0000  527.286 39.351  ?       ?       0.000000       39.35084 
1 1 1 -4  16  5  o 376.795 21.323  173.096   19.317  167.408   27.170  178.910   27.471  368.541 30.818  381.251 30.089  -12.71030      43.07115 
1 1 1 -4  16  6  o 52.396  20.997  1.5891    4.0371  -0.0727   5.4659  3.5839    5.9885  54.890  23.408  67.257  25.986  -12.36786      34.97481 
1 1 1 -4  16  7  o 171.535 24.293  36.589    9.7792  0.0000    0.0000  36.589    9.7792  ?       ?       171.535 24.293  0.000000       24.29305 
1 1 1 -4  16  8  o 117.953 17.912  17.283    4.9406  19.014    6.1277  14.068    8.3519  123.196 21.377  105.827 30.822  17.36884       37.51004 
1 1 1 -4  16  9  o 547.224 20.687  365.780   27.281  341.806   35.729  399.297   42.246  526.291 28.224  567.720 30.940  -41.42944      41.87904 
1 1 1 -4  16  10 o 227.922 24.253  64.444    13.141  64.444    13.141  0.0000    0.0000  227.922 24.253  ?       ?       0.000000       24.25318 
1 1 1 -4  16  11 o 262.250 17.805  84.259    11.206  88.788    15.622  79.458    16.083  267.537 24.456  252.276 26.817  15.26122       36.29438 
1 1 1 -4  16  12 o 175.540 11.691  37.555    4.9264  35.801    6.3059  40.302    7.8920  170.752 15.464  180.661 18.349  -9.909119      23.99625 
1 1 1 -4  16  13 o 369.049 31.192  172.740   27.531  0.0000    0.0000  172.740   27.531  ?       ?       369.049 31.192  0.000000       31.19164 
1 1 1 -4  16  14 o 274.110 17.958  92.603    11.819  89.637    16.667  95.602    16.762  266.594 26.236  275.727 25.468  -9.133362      36.56400 
1 1 1 -4  16  15 o 241.757 15.272  71.802    8.8682  79.392    14.501  67.268    11.208  251.072 24.224  232.458 20.171  18.61385       31.52302 
1 1 1 -4  16  16 o 231.485 24.577  68.011    13.526  68.011    13.526  0.0000    0.0000  231.485 24.577  ?       ?       0.000000       24.57718 
1 1 1 -4  16  17 o 199.574 13.963  49.050    6.6853  53.453    8.3746  41.316    11.100  207.462 16.866  178.460 26.572  29.00233       31.47282 
1 1 1 -4  16  18 o 309.033 16.559  118.503   12.309  112.822   19.849  122.053   15.691  294.002 28.314  311.093 21.016  -17.09091      35.26122 
1 1 1 -4  16  19 o 36.493  17.588  -6.7514   4.6111  0.0000    0.0000  -6.7514   4.6111  ?       ?       36.493  17.588  0.000000       17.58767 
1 1 1 -4  16  20 o 40.474  17.631  -0.4078   3.2311  -2.8891   4.0542  3.9117    5.3492  39.561  18.247  63.984  24.602  -24.42272      30.63067 
1 1 1 -4  16  21 o 94.913  19.660  11.759    4.3566  5.7725    5.8838  19.024    6.4817  71.404  26.142  119.948 23.222  -48.54378      34.96680 
1 1 1 -4  17  1  o 289.659 13.954  101.780   9.7294  98.590    13.615  105.108   13.909  284.334 19.961  293.659 19.733  -9.325623      28.06802 
1 1 1 -4  17  2  o 649.958 32.851  519.006   51.382  502.460   72.607  535.605   72.722  633.340 47.840  654.737 46.305  -21.39716      66.57922 
1 1 1 -4  17  3  o 421.083 32.973  218.806   33.253  218.806   33.253  0.0000    0.0000  421.083 32.973  ?       ?       0.000000       32.97280 
1 1 1 -4  17  4  o 288.145 18.448  101.185   12.766  105.879   17.913  96.339    18.198  293.538 25.531  279.532 27.314  14.00507       37.38870 
1 1 1 -4  17  5  o 585.953 23.675  419.262   33.423  409.162   47.193  429.425   47.341  575.299 34.132  589.713 33.389  -14.41443      47.74704 
1 1 1 -4  17  6  o 520.106 26.042  331.786   32.596  0.0000    0.0000  331.786   32.596  ?       ?       520.106 26.042  0.000000       26.04228 
1 1 1 -4  17  7  o 233.604 14.550  66.449    8.1651  61.885    10.143  74.852    13.763  224.726 18.869  246.389 23.419  -21.66280      30.07450 
1 1 1 -4  17  8  o 182.771 14.553  40.805    6.3687  41.781    7.8349  38.903    10.934  184.426 17.818  176.015 26.557  8.411148       31.98057 
1 1 1 -4  17  9  o 138.958 20.162  24.069    6.5666  24.069    6.5666  0.0000    0.0000  138.958 20.162  ?       ?       0.000000       20.16220 
1 1 1 -4  17  10 o 322.386 15.442  126.795   11.984  120.784   16.756  133.088   17.146  312.834 22.333  328.640 21.733  -15.80609      31.16202 
1 1 1 -4  17  11 o 187.617 16.895  43.324    7.5707  38.705    10.338  48.665    11.117  175.159 25.169  197.166 23.839  -22.00710      34.66685 
1 1 1 -4  17  12 o 349.455 30.561  154.999   25.524  0.0000    0.0000  154.999   25.524  ?       ?       349.455 30.561  0.000000       30.56089 
1 1 1 -4  17  13 f 400.767 17.639  197.490   17.025  197.830   24.069  197.150   24.085  397.359 25.220  396.637 25.284  0.7228088      35.71143 
1 1 1 -4  17  14 o 138.091 18.600  23.899    6.0433  23.862    8.5552  23.936    8.5378  135.425 27.113  135.672 27.016  -0.2464752     38.27519 
1 1 1 -4  17  15 o 263.096 26.032  88.251    16.318  88.251    16.318  0.0000    0.0000  263.096 26.032  ?       ?       0.000000       26.03197 
1 1 1 -4  17  16 o 213.099 14.861  56.054    7.5976  53.821    12.184  57.476    9.7186  204.653 25.191  214.330 18.978  -9.676712      31.53935 
1 1 1 -4  17  17 o 450.374 25.091  259.822   27.174  247.723   38.300  272.088   38.562  424.739 37.743  447.656 35.984  -22.91678      52.14737 
1 1 1 -4  17  18 o 172.023 25.145  38.658    10.134  0.0000    0.0000  38.658    10.134  ?       ?       172.023 25.145  0.000000       25.14524 
1 1 1 -4  17  19 o 123.019 16.964  19.190    4.9041  9.8442    8.6409  23.631    5.9564  88.910  31.799  136.115 18.613  -47.20470      36.84586 
1 1 1 -4  18  1  o 225.428 19.541  62.160    10.530  69.480    18.246  58.504    12.894  235.783 32.951  217.715 24.983  18.06717       41.35116 
1 1 1 -4  18  2  o 534.824 31.131  351.942   40.022  351.942   40.022  0.0000    0.0000  534.824 31.131  ?       ?       0.000000       31.13061 
1 1 1 -4  18  3  o 643.313 26.880  506.905   41.656  463.009   58.744  551.303   59.079  609.345 40.156  666.768 36.844  -57.42255      54.49729 
1 1 1 -4  18  4  o 264.651 17.816  85.460    11.317  78.781    15.741  92.606    16.281  252.440 26.209  274.205 24.864  -21.76541      36.12629 
1 1 1 -4  18  5  o 170.246 25.376  36.236    10.112  0.0000    0.0000  36.236    10.112  ?       ?       170.246 25.376  0.000000       25.37561 
1 1 1 -4  18  6  o 92.113  21.856  10.779    4.7869  12.940    6.3516  7.9378    7.2828  100.779 25.950  84.304  29.274  16.47449       39.12038 
1 1 1 -4  18  7  o 256.341 18.062  80.462    11.106  87.971    15.643  72.829    15.772  266.540 24.586  241.507 27.542  25.03319       36.91938 
1 1 1 -4  18  8  o 316.782 28.085  125.186   21.257  125.186   21.257  0.0000    0.0000  316.782 28.085  ?       ?       0.000000       28.08482 
1 1 1 -4  18  9  o 91.293  18.914  10.564    4.0315  8.5071    5.2841  13.429    6.2364  82.461  24.649  102.253 25.381  -19.79183      35.38026 
1 1 1 -4  18  10 o 266.178 15.393  86.699    9.8493  85.597    12.304  88.664    16.435  263.408 19.485  265.956 25.924  -2.548737      32.43085 
1 1 1 -4  18  11 o 224.806 25.629  63.736    13.661  0.0000    0.0000  63.736    13.661  ?       ?       224.806 25.629  0.000000       25.62854 
1 1 1 -4  18  12 o 162.324 17.303  32.686    6.6765  37.607    9.1105  26.977    9.8125  172.789 22.364  143.758 29.269  29.03117       36.83466 
1 1 1 -4  18  13 o 250.852 13.993  77.138    8.4409  80.068    11.837  74.105    12.040  253.808 19.466  243.674 20.661  10.13373       28.38692 
1 1 1 -4  18  14 o 136.558 27.348  24.459    8.7016  24.459    8.7016  0.0000    0.0000  136.558 27.348  ?       ?       0.000000       27.34817 
1 1 1 -4  18  15 o 170.985 17.480  36.538    7.1145  44.730    10.047  28.300    10.075  187.326 22.678  145.636 29.664  41.68907       37.33976 
1 1 1 -4  18  16 o 126.616 16.894  20.189    5.0354  19.349    6.1486  21.900    8.7748  122.367 21.602  127.467 29.149  -5.100815      36.28153 
1 1 1 -4  18  17 o 157.098 21.720  31.740    8.0177  0.0000    0.0000  31.740    8.0177  ?       ?       157.098 21.720  0.000000       21.72028 
1 1 1 -4  18  18 o 151.453 17.476  28.996    6.2729  24.311    8.7380  33.978    9.0109  134.007 27.916  161.181 23.878  -27.17432      36.73489 
1 1 1 -4  19  1  f 396.820 31.967  194.887   30.366  194.887   30.366  0.0000    0.0000  396.820 31.967  ?       ?       0.000000       31.96696 
1 1 1 -4  19  2  f 513.381 20.599  321.436   25.479  311.948   36.016  330.942   36.051  502.934 29.796  518.382 28.921  -15.44800      41.52339 
1 1 1 -4  19  3  o 813.526 29.910  816.352   58.644  701.098   82.858  932.031   83.011  742.678 46.445  862.170 39.990  -119.4926      61.28853 
1 1 1 -4  19  4  o 96.274  25.079  11.788    5.8864  0.0000    0.0000  11.788    5.8864  ?       ?       96.274  25.079  0.000000       25.07937 
1 1 1 -4  19  5  o 314.060 16.310  120.289   12.324  80.457    19.298  147.722   16.015  252.514 32.402  347.478 19.165  -94.96466      37.64514 
1 1 1 -4  19  6  o 306.074 16.333  114.369   12.026  87.544    18.833  132.834   15.626  263.936 30.093  329.098 19.758  -65.16248      35.99967 
1 1 1 -4  19  7  o 248.354 19.436  75.919    11.561  75.919    11.561  0.0000    0.0000  248.354 19.436  ?       ?       0.000000       19.43585 
1 1 1 -4  19  8  o 310.441 16.652  118.006   12.434  97.744    19.868  131.052   15.942  277.921 30.091  326.084 20.352  -48.16336      36.32739 
1 1 1 -4  19  9  o 134.200 18.542  22.489    5.8470  26.629    8.0351  17.830    8.5245  144.849 23.803  116.876 30.046  27.97270       38.33241 
1 1 1 -4  19  10 o 178.509 25.226  40.447    10.569  0.0000    0.0000  40.447    10.569  ?       ?       178.509 25.226  0.000000       25.22641 
1 1 1 -4  19  11 o 203.383 14.977  50.856    7.3026  45.310    8.9813  61.676    12.544  190.591 19.808  221.196 23.868  -30.60492      31.01627 
1 1 1 -4  19  12 o 54.898  21.232  2.5139    4.0005  1.8288    5.3330  3.3955    6.0496  58.508  23.883  65.814  25.918  -7.305809      35.24428 
1 1 1 -4  19  13 o 124.674 22.270  19.990    6.4571  19.990    6.4571  0.0000    0.0000  124.674 22.270  ?       ?       0.000000       22.26987 
1 1 1 -4  19  14 o 314.529 17.203  122.825   13.013  113.082   21.113  128.793   16.525  293.456 30.233  319.620 21.541  -26.16467      37.12247 
1 1 1 -4  19  15 o 122.139 30.045  20.257    8.7974  8.5583    11.197  39.124    14.220  91.110  35.443  167.361 36.245  -76.25079      50.69368 
1 1 1 -4  19  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  19  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  1  o 221.443 35.763  62.410    18.468  62.410    18.468  0.0000    0.0000  221.443 35.763  ?       ?       0.000000       35.76320 
1 1 1 -4  20  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -4  20  13 o 63.413  25.755  2.5567    6.1645  2.5567    6.1645  0.0000    0.0000  63.413  25.755  ?       ?       0.000000       25.75491 
1 1 1 -4  20  14 o 345.800 26.255  154.758   21.755  9.0211    36.470  235.260   27.106  127.204 57.108  426.465 26.457  -299.2606      62.93867 
1 1 1 -4  20  15 o 53.664  24.423  -3.3716   6.9437  0.0000    0.0000  -3.3716   6.9437  ?       ?       53.664  24.423  0.000000       24.42291 
1 1 1 -4  20  16 o 196.732 18.175  48.837    8.5348  35.244    11.564  65.098    12.649  160.328 30.998  224.140 23.735  -63.81238      39.04084 
1 1 1 -4  21  1  o 94.664  18.210  11.286    4.0107  8.2976    5.6165  14.396    5.7292  82.245  25.579  106.372 22.982  -24.12673      34.38647 
1 1 1 -4  21  2  o 213.487 24.387  56.782    12.344  0.0000    0.0000  56.782    12.344  ?       ?       213.487 24.387  0.000000       24.38679 
1 1 1 -4  21  3  o 105.640 18.608  14.029    4.5724  6.2017    5.6315  29.172    7.8328  74.287  25.745  152.664 21.877  -78.37632      33.78476 
1 1 1 -4  21  4  o 206.794 15.346  52.395    7.6067  29.822    10.426  78.081    11.122  152.152 29.449  251.949 18.412  -99.79707      34.73082 
1 1 1 -4  21  5  o 90.224  21.498  10.424    4.6158  9.7299    6.1146  11.344    7.0379  87.909  26.569  94.606  28.485  -6.697426      38.95240 
1 1 1 -4  21  6  f 108.842 23.630  15.231    6.0309  15.231    6.0309  0.0000    0.0000  108.842 23.630  ?       ?       0.000000       23.63028 
1 1 1 -4  21  7  o 179.419 13.475  39.456    5.7942  28.662    7.6707  53.798    8.8421  150.757 21.700  208.624 17.723  -57.86703      28.01739 
1 1 1 -4  21  8  o 156.823 18.255  30.664    6.7825  1.9675    11.434  46.244    8.4247  80.602  34.094  192.975 18.302  -112.3728      38.69583 
1 1 1 -4  21  9  o 159.446 16.864  31.601    6.3934  27.296    10.194  34.392    8.2086  143.630 30.349  165.140 21.068  -21.50937      36.94542 
1 1 1 -4  21  10 o 37.923  17.084  -1.5697   3.2957  -3.6611   4.1137  2.1784    5.5069  38.678  18.025  60.078  24.364  -21.39943      30.30684 
1 1 1 -4  21  11 o 87.477  21.143  9.9524    4.4152  12.280    6.2634  7.6536    6.2249  96.434  26.219  79.415  27.084  17.01849       37.69607 
1 1 1 -4  21  12 o 45.072  20.469  -2.5454   4.8450  -2.5454   4.8450  0.0000    0.0000  45.072  20.469  ?       ?       0.000000       20.46876 
1 1 1 -4  21  13 o 248.595 19.851  78.023    11.815  56.467    15.901  104.592   17.654  203.114 33.602  283.750 26.062  -80.63556      42.52388 
1 1 1 -4  21  14 o 43.638  21.174  -10.9018  6.9721  0.0000    0.0000  -10.9018  6.9721  ?       ?       43.638  21.174  0.000000       21.17384 
1 1 1 -4  22  1  o 195.854 19.839  47.461    9.2514  0.0000    0.0000  47.461    9.2514  ?       ?       195.854 19.839  0.000000       19.83908 
1 1 1 -4  22  2  o 183.475 14.563  41.250    6.3978  17.168    8.5487  71.912    9.6462  114.972 30.356  242.122 16.603  -127.1494      34.59966 
1 1 1 -4  22  3  o 136.781 14.642  23.059    4.7601  9.9302    6.3739  39.616    7.1577  88.897  27.179  179.257 16.733  -90.36078      31.91707 
1 1 1 -4  22  4  o 286.972 19.190  101.652   13.219  73.894    18.615  129.892   18.775  239.098 33.138  322.505 24.293  -83.40779      41.08824 
1 1 1 -4  22  5  o 117.030 21.991  17.476    5.9852  17.476    5.9852  0.0000    0.0000  117.030 21.991  ?       ?       0.000000       21.99100 
1 1 1 -4  22  6  o 174.125 15.958  37.447    6.6338  31.233    9.8865  42.536    8.9468  155.450 27.341  184.406 20.439  -28.95602      34.13644 
1 1 1 -4  22  7  f 110.018 19.107  15.359    4.8909  4.6442    5.7111  44.831    9.4721  68.530  25.633  188.905 21.131  -120.3755      33.21995 
1 1 1 -4  22  8  f 209.462 26.156  56.312    12.939  0.0000    0.0000  56.312    12.939  ?       ?       209.462 26.156  0.000000       26.15606 
1 1 1 -4  22  9  o 162.801 18.296  33.238    7.0668  22.879    9.6549  45.192    10.371  130.259 31.127  188.133 23.334  -57.87431      38.90257 
1 1 1 -4  22  10 o 152.939 18.626  29.486    6.7356  15.581    9.1024  46.316    10.014  107.563 32.396  190.664 22.167  -83.10137      39.25458 
1 1 1 -4  22  11 o 57.059  23.129  2.0371    4.9601  2.0371    4.9601  0.0000    0.0000  57.059  23.129  ?       ?       0.000000       23.12862 
1 1 1 -4  22  12 o 277.104 20.300  97.188    13.487  58.802    18.439  141.342   19.776  202.777 39.083  330.671 24.957  -127.8936      46.37135 
1 1 1 -4  22  13 o 265.053 29.373  93.640    18.481  0.0000    0.0000  93.640    18.481  ?       ?       265.053 29.373  0.000000       29.37287 
1 1 1 -4  23  1  o 222.387 15.007  60.605    8.0099  61.377    12.763  60.103    10.289  221.182 24.300  220.322 19.545  0.8601379      31.18525 
1 1 1 -4  23  2  f 120.114 15.217  17.891    4.3138  13.830    5.9095  22.523    6.3115  103.534 24.096  133.822 20.161  -30.28860      31.41776 
1 1 1 -4  23  3  o 82.365  21.934  8.6991    4.4389  -3.6362   6.3101  20.783    6.2456  51.101  23.266  128.154 20.907  -77.05275      31.27949 
1 1 1 -4  23  4  f 124.151 21.906  19.654    6.3261  19.654    6.3261  0.0000    0.0000  124.151 21.906  ?       ?       0.000000       21.90629 
1 1 1 -4  23  5  o 376.261 22.569  177.125   20.407  132.065   28.750  222.881   28.971  314.124 38.729  417.645 28.911  -103.5212      48.32977 
1 1 1 -4  23  6  o 368.603 20.533  169.443   18.200  173.920   31.494  167.198   22.301  361.278 36.613  362.944 25.615  -1.665466      44.68370 
1 1 1 -4  23  7  o 109.414 27.327  15.872    7.1966  0.0000    0.0000  15.872    7.1966  ?       ?       109.414 27.327  0.000000       27.32717 
1 1 1 -4  23  8  o 93.743  23.342  11.523    5.2623  2.5712    7.2069  21.747    7.7018  67.295  27.650  128.627 25.701  -61.33266      37.75018 
1 1 1 -4  23  9  o 62.846  21.316  4.6822    3.8550  2.7299    4.4357  10.709    7.7931  57.151  22.286  91.408  30.299  -34.25722      37.61233 
1 1 1 -4  23  10 o 195.581 28.862  50.878    13.219  50.878    13.219  0.0000    0.0000  195.581 28.862  ?       ?       0.000000       28.86202 
1 1 1 -4  23  11 o 199.589 16.711  49.843    7.9783  27.147    11.821  68.832    10.812  138.450 35.272  233.423 19.360  -94.97346      40.23578 
1 1 1 -4  24  1  o 349.285 16.540  149.884   13.908  124.615   19.582  175.602   19.755  314.327 26.038  375.730 21.873  -61.40326      34.00626 
1 1 1 -4  24  2  o 270.875 16.116  90.284    10.492  81.984    21.050  93.027    12.102  248.910 36.081  274.197 18.388  -25.28772      40.49599 
1 1 1 -4  24  3  o 44.583  20.827  -5.0709   5.5460  -5.0709   5.5460  0.0000    0.0000  44.583  20.827  ?       ?       0.000000       20.82747 
1 1 1 -4  24  4  o 57.392  22.340  2.6992    4.4508  -5.1653   6.0025  12.304    6.6334  46.759  21.785  96.922  27.229  -50.16298      34.87187 
1 1 1 -4  24  5  o 104.579 22.382  14.203    5.4802  5.3916    6.8336  30.082    9.1737  73.781  27.943  152.080 25.914  -78.29955      38.10957 
1 1 1 -4  24  6  o 164.555 28.003  35.636    10.727  0.0000    0.0000  35.636    10.727  ?       ?       164.555 28.003  0.000000       28.00276 
1 1 1 -4  24  7  o 206.046 18.843  53.295    9.2699  40.075    12.714  68.300    13.545  172.429 31.710  230.449 24.732  -58.01974      40.21394 
1 1 1 -4  24  8  o 275.108 14.359  93.471    9.5039  82.146    14.645  101.709   12.491  252.581 24.317  285.062 18.246  -32.48076      30.40146 
1 1 1 -4  24  9  o 73.575  25.150  6.5941    5.3678  6.5941    5.3678  0.0000    0.0000  73.575  25.150  ?       ?       0.000000       25.14951 
1 1 1 -4  25  1  o 297.745 15.508  109.075   11.109  101.659   15.725  116.465   15.697  284.150 23.122  305.111 21.446  -20.96042      31.53710 
1 1 1 -4  25  2  o 81.894  29.312  7.6559    7.3433  7.6559    7.3433  0.0000    0.0000  81.894  29.312  ?       ?       0.000000       29.31160 
1 1 1 -4  25  3  o 268.855 20.240  90.591    13.041  55.723    18.067  128.517   18.843  200.672 38.695  317.705 24.762  -117.0324      45.93981 
1 1 1 -4  25  4  o 91.715  22.545  10.995    4.9561  12.142    6.6344  9.5460    7.4551  95.888  27.332  87.583  29.643  8.305534       40.32086 
1 1 1 -4  25  5  o 150.188 22.672  29.033    7.9648  0.0000    0.0000  29.033    7.9648  ?       ?       150.188 22.672  0.000000       22.67191 
1 1 1 -4  25  6  o 179.332 19.629  40.713    8.3596  27.771    11.351  56.053    12.358  141.484 33.712  207.897 25.131  -66.41296      42.04846 
1 1 1 -4  25  7  o 266.673 14.923  88.079    9.5695  81.867    13.158  95.055    13.943  253.513 21.707  273.558 21.279  -20.04524      30.39701 
1 1 1 -4  26  1  o 96.317  31.019  12.019    8.1960  12.019    8.1960  0.0000    0.0000  96.317  31.019  ?       ?       0.000000       31.01939 
1 1 1 -4  26  2  o 159.932 17.935  32.098    6.8059  9.2578    9.1009  61.079    10.252  89.312  32.542  220.575 19.450  -131.2635      37.91115 
1 1 1 -4  26  3  o 120.154 22.732  18.773    6.3527  13.958    8.4207  25.133    9.6779  102.186 31.240  136.415 30.186  -34.22907      43.44062 
1 1 1 -4  26  4  o 200.655 23.359  51.799    11.105  0.0000    0.0000  51.799    11.105  ?       ?       200.655 23.359  0.000000       23.35935 
1 1 1 -4  26  5  o 210.670 16.579  55.399    8.3642  26.606    12.645  77.797    11.153  136.475 37.315  248.796 18.704  -112.3206      41.74030 
1 1 1 -4  27  1  o 253.351 20.851  81.173    12.641  51.665    17.711  111.812   18.047  190.485 39.797  294.314 25.655  -103.8293      47.34936 
1 1 1 -4  27  2  f 434.328 16.342  234.124   17.105  265.820   29.901  218.707   20.854  451.700 27.550  416.230 20.819  35.47025       34.53183 
1 1 1 -4  27  3  o 112.767 32.492  17.528    9.3272  0.0000    0.0000  17.528    9.3272  ?       ?       112.767 32.492  0.000000       32.49205 
1 1 1 -4  28  1  o 111.665 26.094  16.672    6.9075  16.669    9.9503  16.674    9.5966  110.117 34.013  110.142 33.284  -0.2426910E-01 47.58880 
1 1 1 -3  -30 6  o 237.212 19.370  71.348    10.996  70.318    14.256  72.862    17.278  231.171 25.993  230.807 31.857  0.3645172      41.11567 
1 1 1 -3  -30 7  o 204.624 41.073  61.800    19.585  0.0000    0.0000  61.800    19.585  ?       ?       204.624 41.073  0.000000       41.07309 
1 1 1 -3  -30 8  o 212.104 21.462  57.745    10.839  59.987    11.716  44.429    28.553  215.361 22.884  158.285 57.645  57.07674       62.02100 
1 1 1 -3  -30 9  o 216.889 19.870  59.849    10.289  46.615    13.391  78.921    16.076  184.510 31.171  243.662 27.826  -59.15189      41.78412 
1 1 1 -3  -30 10 o 190.013 25.671  47.592    11.475  47.592    11.475  0.0000    0.0000  190.013 25.671  ?       ?       0.000000       25.67095 
1 1 1 -3  -30 11 f 157.553 24.381  32.638    8.9744  37.780    11.752  25.443    13.901  166.234 30.402  131.069 40.150  35.16469       50.36199 
1 1 1 -3  -30 12 o 233.863 19.877  69.519    11.116  64.892    13.448  79.501    19.751  222.355 25.514  238.144 35.431  -15.78871      43.66130 
1 1 1 -3  -30 13 o 186.236 74.633  83.301    51.008  0.0000    0.0000  83.301    51.008  ?       ?       186.236 74.633  0.000000       74.63316 
1 1 1 -3  -30 14 o 176.285 31.641  42.828    12.971  39.081    17.030  48.005    20.020  159.904 43.130  174.608 46.617  -14.70352      63.50883 
1 1 1 -3  -30 15 o 107.335 37.876  15.810    12.222  17.575    15.002  12.326    21.076  112.879 41.673  110.181 46.431  2.698090       62.38940 
1 1 1 -3  -30 16 o 122.065 44.878  21.808    17.369  21.808    17.369  0.0000    0.0000  122.065 44.878  ?       ?       0.000000       44.87809 
1 1 1 -3  -30 17 o 61.710  29.187  -10.2657  11.498  -13.4059  14.759  -5.4183   18.337  68.601  32.626  84.852  39.018  -16.25153      50.86108 
1 1 1 -3  -30 18 o 90.290  34.823  9.3485    10.740  16.440    14.834  1.5378    15.569  109.887 41.268  86.605  38.184  23.28227       56.22309 
1 1 1 -3  -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -29 2  o 62.774  26.126  1.9790    6.5477  1.2231    8.9563  2.8468    9.5966  69.427  29.794  74.486  31.356  -5.059593      43.25400 
1 1 1 -3  -29 3  o 230.406 30.551  71.827    16.576  71.827    16.576  0.0000    0.0000  230.406 30.551  ?       ?       0.000000       30.55106 
1 1 1 -3  -29 4  o 258.209 16.893  83.432    10.473  90.047    14.946  77.051    14.679  263.887 23.713  242.778 25.421  21.10898       34.76402 
1 1 1 -3  -29 5  o 76.920  29.872  5.8526    7.9436  16.561    11.173  -5.0939   11.296  109.375 36.279  67.400  30.855  41.97518       47.62626 
1 1 1 -3  -29 6  o 195.759 34.126  53.029    15.542  0.0000    0.0000  53.029    15.542  ?       ?       195.759 34.126  0.000000       34.12609 
1 1 1 -3  -29 7  o 107.917 31.905  15.973    8.8919  6.8929    11.293  30.789    14.425  87.266  35.067  145.238 39.912  -57.97179      53.12823 
1 1 1 -3  -29 8  o 82.503  28.889  8.3117    7.1007  9.8351    8.9699  5.7546    11.621  89.892  32.368  85.846  35.174  4.045845       47.80067 
1 1 1 -3  -29 9  o 111.299 34.820  17.078    10.391  17.078    10.391  0.0000    0.0000  111.299 34.820  ?       ?       0.000000       34.81951 
1 1 1 -3  -29 10 o 297.901 19.910  111.876   14.237  100.517   15.584  169.216   35.014  280.161 23.249  341.904 43.395  -61.74258      49.23045 
1 1 1 -3  -29 11 o 72.975  30.539  2.6637    9.0196  0.9890    10.471  7.4810    17.759  74.247  32.042  100.920 42.579  -26.67336      53.28859 
1 1 1 -3  -29 12 o 199.237 42.077  57.832    19.604  0.0000    0.0000  57.832    19.604  ?       ?       199.237 42.077  0.000000       42.07692 
1 1 1 -3  -29 13 o 93.364  33.825  10.655    9.8142  8.6407    11.690  15.466    18.066  91.827  36.069  113.609 44.774  -21.78185      57.49517 
1 1 1 -3  -29 14 o 211.749 28.151  59.290    14.035  58.615    19.524  60.012    20.189  200.750 41.651  202.335 42.676  -1.585617      59.63250 
1 1 1 -3  -29 15 o 127.630 41.898  23.598    14.914  23.598    14.914  0.0000    0.0000  127.630 41.898  ?       ?       0.000000       41.89814 
1 1 1 -3  -29 16 o 96.259  38.647  9.1973    13.704  9.7970    14.336  2.8402    46.677  98.410  39.522  129.915 60.602  -31.50486      72.35082 
1 1 1 -3  -29 17 o 64.514  29.233  -3.6393   9.8151  5.3797    15.152  -10.1597  12.884  92.414  39.176  66.755  31.364  25.65877       50.18435 
1 1 1 -3  -29 18 o 66.874  30.540  -4.7202   10.978  -5.9583   16.522  -3.7413   14.690  81.005  37.170  78.884  35.751  2.121834       51.57323 
1 1 1 -3  -29 19 o 107.675 42.843  13.675    16.688  47.789    32.776  1.7368    19.389  161.487 61.188  95.266  42.277  66.22127       74.37317 
1 1 1 -3  -29 20 o 294.256 26.289  113.840   18.480  111.673   23.832  117.108   29.264  282.028 35.808  278.202 45.115  3.825775       57.59834 
1 1 1 -3  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -28 1  o 247.180 18.594  76.988    11.015  78.424    13.710  74.372    18.498  246.594 23.306  232.122 34.019  14.47246       41.23659 
1 1 1 -3  -28 2  o 359.368 34.000  175.976   29.148  175.976   29.148  0.0000    0.0000  359.368 34.000  ?       ?       0.000000       34.00014 
1 1 1 -3  -28 3  o 105.037 27.853  14.876    7.1772  22.228    9.6042  5.5775    10.801  127.121 31.465  83.686  34.053  43.43448       46.36466 
1 1 1 -3  -28 4  o 108.858 27.046  15.895    7.0764  21.369    10.378  11.139    9.6741  124.027 33.761  94.625  33.668  29.40244       47.67941 
1 1 1 -3  -28 5  o 168.555 37.190  39.981    14.727  0.0000    0.0000  39.981    14.727  ?       ?       168.555 37.190  0.000000       37.19016 
1 1 1 -3  -28 6  o 150.635 24.885  29.610    8.7343  25.660    10.706  37.472    15.104  136.560 32.871  162.134 39.053  -25.57399      51.04550 
1 1 1 -3  -28 7  f 200.350 24.185  51.672    11.462  63.777    14.828  33.704    18.066  220.310 28.549  150.565 45.703  69.74539       53.88672 
1 1 1 -3  -28 8  o 239.061 21.825  72.461    12.457  72.461    12.457  0.0000    0.0000  239.061 21.825  ?       ?       0.000000       21.82479 
1 1 1 -3  -28 9  f 145.540 25.050  27.621    8.4843  38.752    11.354  13.544    12.768  171.333 28.445  105.012 38.499  66.32046       47.86780 
1 1 1 -3  -28 10 o 194.221 19.632  47.495    9.0792  52.183    10.939  37.113    16.278  202.268 22.797  160.624 41.637  41.64427       47.46933 
1 1 1 -3  -28 11 o 104.201 42.539  9.7038    16.921  0.0000    0.0000  9.7038    16.921  ?       ?       104.201 42.539  0.000000       42.53943 
1 1 1 -3  -28 12 o 68.900  30.010  -0.3196   9.3591  -1.4628   11.108  2.4784    17.377  72.807  32.170  94.610  41.054  -21.80296      52.15653 
1 1 1 -3  -28 13 o 85.197  34.057  6.2142    10.594  1.3840    12.641  17.611    19.418  81.692  35.231  120.344 46.712  -38.65245      58.50872 
1 1 1 -3  -28 14 o 125.362 37.297  21.887    12.121  19.853    15.357  25.247    19.738  121.076 42.479  133.789 48.035  -12.71270      64.12402 
1 1 1 -3  -28 15 o 178.786 42.569  46.291    18.109  46.291    18.109  0.0000    0.0000  178.786 42.569  ?       ?       0.000000       42.56930 
1 1 1 -3  -28 16 o 67.827  30.702  -4.0257   10.793  -2.4687   14.053  -6.2645   16.852  79.772  35.659  82.644  37.779  -2.871941      51.94965 
1 1 1 -3  -28 17 o 283.345 30.541  106.420   20.562  100.938   30.604  110.932   27.763  256.691 51.180  278.286 42.683  -21.59534      66.64249 
1 1 1 -3  -28 18 o 86.910  36.255  4.9099    12.652  10.176    25.845  3.2501    14.509  116.291 50.264  88.494  37.949  27.79671       62.98106 
1 1 1 -3  -28 19 f 114.193 36.568  18.115    11.402  17.333    14.551  19.359    18.352  113.744 41.191  120.426 45.749  -6.682159      61.56045 
1 1 1 -3  -28 20 o 188.354 31.569  48.258    13.848  49.364    18.009  46.659    21.661  183.222 41.658  171.488 49.546  11.73422       64.73206 
1 1 1 -3  -28 21 f 135.710 45.098  27.863    17.263  27.863    17.263  0.0000    0.0000  135.710 45.098  ?       ?       0.000000       45.09826 
1 1 1 -3  -28 22 o 113.053 37.331  18.032    11.834  14.570    14.620  24.609    20.151  106.954 40.786  128.690 48.146  -21.73589      63.09929 
1 1 1 -3  -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -27 1  o 265.618 23.269  90.152    14.771  90.152    14.771  0.0000    0.0000  265.618 23.269  ?       ?       0.000000       23.26859 
1 1 1 -3  -27 2  o 65.048  27.092  1.9267    7.0489  2.7356    9.5869  0.9749    10.400  75.161  31.471  74.362  32.011  0.7988434      44.89050 
1 1 1 -3  -27 3  o 231.935 18.473  67.272    10.258  80.809    13.575  49.250    15.663  252.279 22.525  189.493 35.543  62.78654       42.07960 
1 1 1 -3  -27 4  o 194.171 26.550  48.923    12.120  0.0000    0.0000  48.923    12.120  ?       ?       194.171 26.550  0.000000       26.54964 
1 1 1 -3  -27 5  o 98.810  29.272  12.874    7.4788  15.303    9.2200  8.1995    12.788  107.148 32.675  94.413  37.524  12.73539       49.75646 
1 1 1 -3  -27 6  o 272.985 22.281  93.984    14.557  98.044    19.228  88.534    22.281  274.584 29.465  255.565 37.203  19.01904       47.45839 
1 1 1 -3  -27 7  o 140.864 31.635  26.634    10.495  26.634    10.495  0.0000    0.0000  140.864 31.635  ?       ?       0.000000       31.63497 
1 1 1 -3  -27 8  o 213.392 17.208  56.509    8.7900  62.189    11.457  48.383    13.704  222.225 21.629  191.773 30.629  30.45235       37.49626 
1 1 1 -3  -27 9  o 178.623 23.555  40.666    9.9104  26.982    12.012  69.835    17.538  140.617 35.410  230.122 32.468  -89.50458      48.04218 
1 1 1 -3  -27 10 o 103.558 42.026  9.0236    16.398  0.0000    0.0000  9.0236    16.398  ?       ?       103.558 42.026  0.000000       42.02554 
1 1 1 -3  -27 11 o 296.449 18.854  109.201   13.424  112.958   15.773  99.333    25.565  300.036 21.927  269.418 40.560  30.61765       46.10770 
1 1 1 -3  -27 12 o 179.337 29.051  42.027    12.148  35.467    15.434  52.710    19.695  159.479 40.125  193.316 43.280  -33.83691      59.01854 
1 1 1 -3  -27 13 o 202.071 23.829  51.938    11.402  35.287    14.503  78.875    18.448  159.900 38.112  245.087 31.936  -85.18665      49.72357 
1 1 1 -3  -27 14 o 70.687  32.510  -7.3508   12.738  -7.3508   12.738  0.0000    0.0000  70.687  32.510  ?       ?       0.000000       32.50972 
1 1 1 -3  -27 15 o 246.253 23.530  76.856    13.819  61.675    20.769  88.914    18.511  209.532 42.513  261.393 29.868  -51.86073      51.95587 
1 1 1 -3  -27 16 o 179.197 28.772  42.070    12.026  53.190    15.407  24.728    19.240  199.572 33.138  134.242 47.509  65.33040       57.92440 
1 1 1 -3  -27 17 o 192.979 44.280  53.553    20.191  0.0000    0.0000  53.553    20.191  ?       ?       192.979 44.280  0.000000       44.27951 
1 1 1 -3  -27 18 o 185.975 27.152  45.065    11.832  43.933    17.109  46.102    16.380  175.875 41.046  181.850 38.509  -5.975464      56.28259 
1 1 1 -3  -27 19 o 87.208  34.609  6.8811    10.863  0.0000    15.191  14.080    15.538  86.248  37.883  109.642 41.989  -23.39353      56.55272 
1 1 1 -3  -27 20 o 262.924 28.114  90.339    17.569  90.339    17.569  0.0000    0.0000  262.924 28.114  ?       ?       0.000000       28.11355 
1 1 1 -3  -27 21 o 178.695 30.026  42.788    12.495  50.000    16.453  32.963    19.204  188.632 37.450  147.395 47.483  41.23637       60.47439 
1 1 1 -3  -27 22 o 101.381 37.214  12.896    11.936  21.694    14.471  -5.8203   21.107  123.218 41.299  91.723  42.060  31.49465       58.94657 
1 1 1 -3  -27 23 o 158.666 47.031  39.354    19.301  0.0000    0.0000  39.354    19.301  ?       ?       158.666 47.031  0.000000       47.03069 
1 1 1 -3  -27 24 o 231.615 26.858  70.893    14.740  73.416    17.713  65.212    26.581  231.213 32.639  196.639 54.236  34.57420       63.30003 
1 1 1 -3  -27 25 o 293.829 24.246  112.399   17.046  105.053   23.113  121.161   25.243  272.685 35.986  292.341 36.563  -19.65613      51.30117 
1 1 1 -3  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -26 1  o 65.375  25.137  3.8854    5.5844  3.7706    7.3051  4.0469    8.6622  70.747  28.280  75.608  30.595  -4.861168      41.66306 
1 1 1 -3  -26 2  f 229.617 20.339  66.105    11.159  63.814    23.716  66.756    12.646  209.198 47.981  229.522 23.137  -20.32391      53.26815 
1 1 1 -3  -26 3  o 66.453  29.596  -2.5471   9.5883  0.0000    0.0000  -2.5471   9.5883  ?       ?       66.453  29.596  0.000000       29.59613 
1 1 1 -3  -26 4  o 404.463 19.578  203.129   19.060  172.947   26.111  237.560   27.888  366.487 29.767  432.281 26.855  -65.79404      40.09018 
1 1 1 -3  -26 5  o 373.923 19.331  173.385   17.392  178.813   23.028  166.179   26.533  376.092 25.513  358.742 30.938  17.35001       40.10086 
1 1 1 -3  -26 6  f 153.331 33.827  31.475    12.186  31.475    12.186  0.0000    0.0000  153.331 33.827  ?       ?       0.000000       33.82745 
1 1 1 -3  -26 7  o 130.703 25.759  22.141    7.8390  21.317    10.260  23.296    12.150  126.305 33.212  131.328 36.837  -5.022881      49.59825 
1 1 1 -3  -26 8  o 251.801 17.136  78.249    10.355  77.900    12.882  78.888    17.408  249.649 21.585  247.564 29.719  2.085815       36.73081 
1 1 1 -3  -26 9  o 175.891 45.704  43.535    19.582  0.0000    0.0000  43.535    19.582  ?       ?       175.891 45.704  0.000000       45.70379 
1 1 1 -3  -26 10 o 226.876 24.799  65.098    13.362  69.086    16.695  57.990    22.288  231.128 30.676  203.125 46.461  28.00339       55.67448 
1 1 1 -3  -26 11 o 359.554 21.288  160.809   18.396  158.313   23.531  164.732   29.501  353.091 27.830  355.375 34.833  -2.284058      44.58461 
1 1 1 -3  -26 12 o 155.644 35.257  32.507    12.940  14.040    16.536  61.684    20.785  113.707 43.372  212.213 42.056  -98.50550      60.41376 
1 1 1 -3  -26 13 o 138.811 42.010  26.323    15.280  26.323    15.280  0.0000    0.0000  138.811 42.010  ?       ?       0.000000       42.01026 
1 1 1 -3  -26 14 o 135.459 30.498  24.254    9.7329  26.597    13.431  21.662    14.124  139.719 38.559  127.337 40.692  12.38224       56.05897 
1 1 1 -3  -26 15 o 175.987 25.099  39.557    10.362  39.995    13.893  39.008    15.556  173.089 34.458  168.889 38.947  4.200394       52.00198 
1 1 1 -3  -26 16 o 206.610 43.841  59.599    21.190  0.0000    0.0000  59.599    21.190  ?       ?       206.610 43.841  0.000000       43.84121 
1 1 1 -3  -26 17 o 254.103 23.616  81.510    14.322  81.904    18.272  80.882    23.062  250.996 30.798  243.262 40.705  7.734940       51.04370 
1 1 1 -3  -26 18 o 104.451 34.096  14.078    9.8833  20.538    13.392  6.3509    14.647  123.471 39.640  95.682  39.377  27.78915       55.87353 
1 1 1 -3  -26 19 o 303.394 36.528  123.386   26.218  123.386   26.218  0.0000    0.0000  303.394 36.528  ?       ?       0.000000       36.52839 
1 1 1 -3  -26 20 f 231.811 29.128  70.056    15.942  66.470    20.409  75.668    25.534  218.848 40.106  227.734 47.960  -8.885803      62.51873 
1 1 1 -3  -26 21 o 150.811 29.256  30.236    10.267  25.316    12.177  42.338    19.098  135.004 36.495  169.787 45.621  -34.78273      58.42252 
1 1 1 -3  -26 22 o 212.944 50.451  69.173    25.536  0.0000    0.0000  69.173    25.536  ?       ?       212.944 50.451  0.000000       50.45063 
1 1 1 -3  -26 23 o 95.677  36.575  10.236    11.776  5.5415    15.677  16.314    17.838  94.564  39.957  115.351 44.773  -20.78654      60.00986 
1 1 1 -3  -26 24 f 355.320 28.796  166.510   24.491  168.513   32.014  163.685   38.028  345.718 39.038  327.072 49.723  18.64554       63.21654 
1 1 1 -3  -26 25 o 186.261 26.026  45.744    11.384  50.229    14.389  38.239    18.614  191.207 32.322  156.691 46.119  34.51587       56.31763 
1 1 1 -3  -26 26 o 85.182  36.729  3.0915    13.735  3.0915    13.735  0.0000    0.0000  85.182  36.729  ?       ?       0.000000       36.72940 
1 1 1 -3  -26 27 o 73.241  33.337  -3.8442   12.943  -25.5616  33.376  0.0000    14.042  96.479  46.697  81.013  35.964  15.46597       58.94102 
1 1 1 -3  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -25 1  o 62.166  24.158  3.2194    5.1980  6.6746    6.7406  -1.8502   8.1647  77.805  28.054  62.334  27.560  15.47026       39.32632 
1 1 1 -3  -25 2  o 123.069 27.529  19.832    7.9743  0.0000    0.0000  19.832    7.9743  ?       ?       123.069 27.529  0.000000       27.52897 
1 1 1 -3  -25 3  o 45.255  20.316  -2.0004   4.6144  -0.5816   5.8607  -4.3148   7.4850  54.940  23.841  55.407  25.271  -0.4675636     34.74156 
1 1 1 -3  -25 4  o 352.800 16.877  153.014   14.333  154.301   19.955  151.641   20.601  351.250 23.670  347.659 24.705  3.590179       34.21466 
1 1 1 -3  -25 5  f 326.592 22.632  132.958   17.734  132.958   17.734  0.0000    0.0000  326.592 22.632  ?       ?       0.000000       22.63176 
1 1 1 -3  -25 6  o 381.840 21.134  180.722   19.406  179.208   24.017  183.570   32.939  377.422 26.527  375.142 36.845  2.280975       45.40035 
1 1 1 -3  -25 7  o 181.624 21.588  41.317    9.2810  44.469    11.386  35.077    16.021  187.097 25.902  160.521 41.152  26.57590       48.62449 
1 1 1 -3  -25 8  o 128.841 43.009  21.451    15.697  0.0000    0.0000  21.451    15.697  ?       ?       128.841 43.009  0.000000       43.00949 
1 1 1 -3  -25 9  o 226.460 30.468  65.796    16.235  65.181    26.997  66.144    20.321  214.048 52.620  222.999 39.173  -8.951218      65.60011 
1 1 1 -3  -25 10 o 265.712 25.751  88.804    16.312  86.379    21.645  91.992    24.818  257.354 35.805  263.204 40.341  -5.849548      53.93868 
1 1 1 -3  -25 11 o 345.055 21.133  147.468   17.520  148.505   22.568  145.896   27.795  343.312 27.457  336.109 34.755  7.202942       44.29210 
1 1 1 -3  -25 12 f 316.935 27.721  126.823   20.998  126.823   20.998  0.0000    0.0000  316.935 27.721  ?       ?       0.000000       27.72109 
1 1 1 -3  -25 13 f 431.478 28.200  234.824   29.214  238.323   39.675  230.681   43.177  426.570 38.955  415.534 43.692  11.03619       58.53629 
1 1 1 -3  -25 14 o 453.912 25.859  258.245   28.221  239.250   35.712  289.835   46.053  430.605 34.644  468.141 41.166  -37.53528      53.80381 
1 1 1 -3  -25 15 o 108.947 40.408  13.203    14.135  0.0000    0.0000  13.203    14.135  ?       ?       108.947 40.408  0.000000       40.40782 
1 1 1 -3  -25 16 o 181.709 25.351  41.995    10.819  42.815    15.450  41.206    15.155  178.800 37.012  175.351 36.965  3.449295       52.31000 
1 1 1 -3  -25 17 o 86.957  35.664  4.5996    11.962  5.3829    15.796  3.5462    18.317  97.642  40.603  100.565 42.869  -2.923050      59.04486 
1 1 1 -3  -25 18 o 238.135 35.347  74.861    19.706  74.861    19.706  0.0000    0.0000  238.135 35.347  ?       ?       0.000000       35.34656 
1 1 1 -3  -25 19 o 189.282 25.333  45.716    11.286  23.836    14.114  84.521    18.796  132.420 40.436  255.256 31.145  -122.8353      51.04003 
1 1 1 -3  -25 20 f 127.999 35.271  22.160    11.248  16.177    13.239  37.677    21.323  113.189 39.461  161.300 49.785  -48.11083      63.52711 
1 1 1 -3  -25 21 o 249.615 36.490  83.665    21.340  0.0000    0.0000  83.665    21.340  ?       ?       249.615 36.490  0.000000       36.48962 
1 1 1 -3  -25 22 o 117.126 43.881  16.744    16.751  0.0000    0.0000  16.744    16.751  ?       ?       117.126 43.881  0.000000       43.88091 
1 1 1 -3  -25 23 o 110.391 36.353  16.208    11.224  13.706    13.328  22.310    20.816  106.394 39.278  129.852 48.860  -23.45713      62.69019 
1 1 1 -3  -25 24 o 69.300  30.871  -2.2181   10.438  4.7193    12.914  -15.2940  17.729  87.628  36.597  76.488  36.196  11.14032       51.47308 
1 1 1 -3  -25 25 o 104.502 40.472  12.649    14.551  12.649    14.551  0.0000    0.0000  104.502 40.472  ?       ?       0.000000       40.47204 
1 1 1 -3  -25 26 f 189.599 31.257  48.910    13.809  78.422    20.042  22.235    19.054  236.751 36.214  124.997 46.807  111.7543       59.18061 
1 1 1 -3  -25 27 o 271.767 20.908  94.269    13.613  75.038    18.487  117.047   20.120  232.403 33.951  296.399 28.466  -63.99536      44.30547 
1 1 1 -3  -25 28 o 177.909 41.141  47.725    17.318  0.0000    0.0000  47.725    17.318  ?       ?       177.909 41.141  0.000000       41.14068 
1 1 1 -3  -25 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -25 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -24 1  o 366.656 34.742  174.172   30.386  0.0000    0.0000  174.172   30.386  ?       ?       366.656 34.742  0.000000       34.74154 
1 1 1 -3  -24 2  o 312.765 14.586  119.639   10.984  118.713   14.784  120.780   16.410  309.839 19.868  311.724 21.945  -1.885681      29.60313 
1 1 1 -3  -24 3  o 82.252  26.310  8.3182    5.9035  12.228    7.8065  3.0954    9.0225  98.105  30.095  75.739  31.008  22.36661       43.21122 
1 1 1 -3  -24 4  o 115.631 27.319  17.341    7.5045  17.341    7.5045  0.0000    0.0000  115.631 27.319  ?       ?       0.000000       27.31917 
1 1 1 -3  -24 5  o 111.715 24.358  16.033    6.3838  11.595    6.8219  47.292    18.106  95.359  27.880  187.810 41.079  -92.45128      49.64613 
1 1 1 -3  -24 6  f 135.586 17.019  22.805    5.4484  22.635    7.5412  22.991    7.8804  133.317 24.326  134.143 25.260  -0.8265533     35.06887 
1 1 1 -3  -24 7  o 166.908 25.462  35.253    9.9356  0.0000    0.0000  35.253    9.9356  ?       ?       166.908 25.462  0.000000       25.46164 
1 1 1 -3  -24 8  o 363.822 24.241  164.272   21.170  174.103   39.593  160.336   25.053  362.121 46.349  357.184 29.310  4.937134       54.83879 
1 1 1 -3  -24 9  o 435.064 22.640  233.774   23.698  244.239   32.046  221.146   35.203  440.839 30.295  416.429 35.349  24.40930       46.55492 
1 1 1 -3  -24 10 o 161.538 30.171  33.587    11.334  33.127    14.142  34.413    18.950  158.298 37.572  159.865 46.389  -1.566940      59.69560 
1 1 1 -3  -24 11 o 130.743 43.427  21.611    16.007  21.611    16.007  0.0000    0.0000  130.743 43.427  ?       ?       0.000000       43.42651 
1 1 1 -3  -24 12 o 147.479 31.220  28.230    10.769  40.492    14.141  11.303    16.615  176.275 34.465  110.916 43.166  65.35899       55.23699 
1 1 1 -3  -24 13 o 361.176 21.762  161.098   18.888  153.946   24.419  171.747   29.800  349.922 29.171  367.170 34.004  -17.24847      44.80180 
1 1 1 -3  -24 14 o 280.633 38.945  102.713   25.676  0.0000    0.0000  102.713   25.676  ?       ?       280.633 38.945  0.000000       38.94521 
1 1 1 -3  -24 15 o 81.777  34.298  2.2251    11.416  10.413    15.212  -8.3308   17.272  106.251 41.316  84.674  38.529  21.57693       56.49366 
1 1 1 -3  -24 16 o 98.199  34.258  11.266    9.9798  10.821    13.029  11.897    15.523  102.652 38.649  109.416 41.951  -6.764297      57.04094 
1 1 1 -3  -24 17 o 90.984  37.181  5.0986    12.943  5.0986    12.943  0.0000    0.0000  90.984  37.181  ?       ?       0.000000       37.18101 
1 1 1 -3  -24 18 f 355.895 26.388  159.225   22.511  162.622   23.395  116.783   82.694  359.262 27.175  245.850 96.121  113.4119       99.88878 
1 1 1 -3  -24 19 o 120.262 35.736  19.098    11.132  -3.9390   14.194  55.912    17.944  80.249  35.857  204.687 37.701  -124.4389      52.02929 
1 1 1 -3  -24 20 o 608.975 31.036  474.316   45.478  419.785   88.612  493.817   52.990  512.027 73.813  615.739 35.801  -103.7125      82.03681 
1 1 1 -3  -24 21 o 201.234 40.651  55.424    19.069  -4.5738   28.343  105.041   25.774  111.078 50.065  279.760 39.239  -168.6816      63.60966 
1 1 1 -3  -24 22 o 143.524 33.075  27.644    11.225  28.574    14.582  26.289    17.587  143.656 40.376  138.152 45.505  5.503693       60.83507 
1 1 1 -3  -24 23 o 78.183  33.347  1.5160    11.095  15.642    14.138  -21.1255  17.900  112.440 40.618  73.301  35.152  39.13966       53.71641 
1 1 1 -3  -24 24 o 117.010 42.788  17.343    15.755  17.343    15.755  0.0000    0.0000  117.010 42.788  ?       ?       0.000000       42.78806 
1 1 1 -3  -24 25 o 186.777 30.132  46.330    13.125  84.417    19.142  12.539    18.031  251.695 32.242  110.332 44.319  141.3627       54.80591 
1 1 1 -3  -24 26 o 98.345  34.727  12.252    10.276  9.2485    13.712  16.099    15.520  97.001  38.755  112.593 42.226  -15.59155      57.31528 
1 1 1 -3  -24 27 o 72.495  33.305  -6.1148   13.318  0.0000    0.0000  -6.1148   13.318  ?       ?       72.495  33.305  0.000000       33.30462 
1 1 1 -3  -24 28 o 114.863 37.118  18.811    11.729  17.386    15.777  20.571    17.537  113.168 42.547  120.203 44.926  -7.035423      61.87585 
1 1 1 -3  -24 29 o 127.779 36.176  23.841    11.662  15.854    16.125  32.600    16.887  109.610 42.562  144.022 44.278  -34.41211      61.41732 
1 1 1 -3  -24 30 o 99.369  39.326  12.069    13.990  12.069    13.990  0.0000    0.0000  99.369  39.326  ?       ?       0.000000       39.32642 
1 1 1 -3  -24 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -23 1  o 116.182 34.236  17.496    10.253  16.287    11.863  21.066    20.383  113.984 37.364  133.407 48.686  -19.42316      61.37101 
1 1 1 -3  -23 2  o 464.944 18.779  265.150   21.036  269.874   31.361  261.285   28.363  464.569 28.093  458.369 25.734  6.199829       38.09820 
1 1 1 -3  -23 3  o 216.276 20.766  57.903    10.710  67.496    13.306  40.256    18.047  232.727 24.026  173.210 43.283  59.51651       49.50447 
1 1 1 -3  -23 4  o 267.801 27.204  89.754    17.345  89.754    17.345  0.0000    0.0000  267.801 27.204  ?       ?       0.000000       27.20439 
1 1 1 -3  -23 5  o 476.772 26.676  282.057   30.583  288.195   42.136  275.224   44.460  476.107 36.947  463.111 40.161  12.99606       54.57127 
1 1 1 -3  -23 6  o 286.425 15.732  100.157   10.837  98.001    16.683  101.730   14.254  280.973 24.850  287.512 20.673  -6.539185      32.32421 
1 1 1 -3  -23 7  o 300.792 31.866  114.001   22.789  0.0000    0.0000  114.001   22.789  ?       ?       300.792 31.866  0.000000       31.86595 
1 1 1 -3  -23 8  o 287.379 21.700  101.766   14.944  117.655   20.716  84.527    21.579  307.035 28.264  257.202 35.714  49.83359       45.54538 
1 1 1 -3  -23 9  o 397.988 19.448  193.977   18.630  182.919   24.883  208.083   28.103  383.895 27.021  408.883 28.651  -24.98840      39.38227 
1 1 1 -3  -23 10 o 149.097 31.680  28.676    11.051  28.676    11.051  0.0000    0.0000  149.097 31.680  ?       ?       0.000000       31.67961 
1 1 1 -3  -23 11 o 377.744 19.008  174.689   17.279  188.307   22.374  154.563   27.199  390.693 23.834  350.521 32.511  40.17163       40.31183 
1 1 1 -3  -23 12 o 606.630 26.056  454.931   38.071  460.581   53.687  449.216   53.995  603.229 37.043  595.171 37.773  8.057800       52.90511 
1 1 1 -3  -23 13 o 788.095 48.754  812.111   92.308  0.0000    0.0000  812.111   92.308  ?       ?       788.095 48.754  0.000000       48.75429 
1 1 1 -3  -23 14 o 383.464 22.702  181.275   20.923  179.372   27.005  184.134   33.094  378.626 29.782  380.362 36.486  -1.736481      47.09802 
1 1 1 -3  -23 15 o 154.273 31.472  30.743    11.324  25.751    13.988  40.239    19.291  140.062 39.607  173.042 45.560  -32.97949      60.36937 
1 1 1 -3  -23 16 o 484.611 24.821  290.817   28.943  277.565   32.447  342.424   64.029  471.449 28.642  504.102 53.424  -32.65265      60.61748 
1 1 1 -3  -23 17 o 311.743 31.621  123.111   23.469  123.111   23.469  0.0000    0.0000  311.743 31.621  ?       ?       0.000000       31.62059 
1 1 1 -3  -23 18 o 235.099 25.499  69.311    14.242  60.583    19.974  78.335    20.311  213.878 40.158  246.214 35.167  -32.33667      53.37990 
1 1 1 -3  -23 19 o 357.647 23.763  159.092   20.401  137.289   24.506  208.322   36.824  328.583 31.269  400.346 38.576  -71.76312      49.65744 
1 1 1 -3  -23 20 o 177.357 41.059  42.617    17.233  0.0000    0.0000  42.617    17.233  ?       ?       177.357 41.059  0.000000       41.05856 
1 1 1 -3  -23 21 o 156.235 31.784  32.079    11.580  43.180    14.173  9.7850    20.085  181.117 33.651  113.184 46.293  67.93323       57.23129 
1 1 1 -3  -23 22 o 198.972 25.415  50.344    11.930  62.109    18.117  41.337    15.853  216.338 35.948  174.475 38.654  41.86314       52.78609 
1 1 1 -3  -23 23 o 323.033 38.157  139.204   29.184  139.204   29.184  0.0000    0.0000  323.033 38.157  ?       ?       0.000000       38.15746 
1 1 1 -3  -23 24 o 126.846 27.329  21.145    8.1219  39.052    14.156  12.358    9.9163  169.764 35.675  99.704  34.180  70.05991       49.40645 
1 1 1 -3  -23 25 o 94.475  33.688  10.675    9.6908  7.7662    12.727  14.687    14.949  93.624  37.361  111.011 41.481  -17.38655      55.82597 
1 1 1 -3  -23 26 o 136.207 39.749  26.239    13.878  0.0000    0.0000  26.239    13.878  ?       ?       136.207 39.749  0.000000       39.74904 
1 1 1 -3  -23 27 o 211.027 37.900  62.331    18.599  68.030    18.917  -103.1389 101.933 221.614 36.636  137.229 68.979  84.38441       78.10452 
1 1 1 -3  -23 28 o 257.315 26.582  86.721    16.276  96.165    21.822  74.880    24.435  263.785 35.139  221.482 47.145  42.30252       58.79963 
1 1 1 -3  -23 29 o 173.113 37.526  43.377    15.230  43.377    15.230  0.0000    0.0000  173.113 37.526  ?       ?       0.000000       37.52591 
1 1 1 -3  -23 30 o 95.395  34.036  11.979    9.8932  18.633    13.763  4.8667    14.230  113.682 40.187  88.294  37.715  25.38819       55.11279 
1 1 1 -3  -23 31 o 76.087  33.967  -0.6238   12.708  -1.8709   12.951  31.756    65.989  75.048  33.832  139.296 66.980  -64.24900      75.03951 
1 1 1 -3  -23 32 o 188.672 49.371  61.442    22.744  0.0000    0.0000  61.442    22.744  ?       ?       188.672 49.371  0.000000       49.37053 
1 1 1 -3  -22 1  o 53.035  22.489  0.2330    4.9958  -0.4624   6.9012  0.9986    7.2414  60.413  26.042  65.064  27.305  -4.650917      37.73247 
1 1 1 -3  -22 2  o 421.793 25.538  220.055   25.884  234.125   31.167  188.785   46.464  433.171 29.988  376.303 52.578  56.86841       60.52889 
1 1 1 -3  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -22 4  o 289.675 32.214  105.517   22.148  109.137   28.700  100.186   34.825  290.715 42.116  272.451 54.845  18.26407       69.15025 
1 1 1 -3  -22 5  f 333.340 21.451  136.396   17.172  150.910   23.309  119.170   25.394  348.750 27.917  307.261 34.847  41.48822       44.65034 
1 1 1 -3  -22 6  o 339.416 28.109  142.928   22.827  0.0000    0.0000  142.928   22.827  ?       ?       339.416 28.109  0.000000       28.10891 
1 1 1 -3  -22 7  o 218.029 17.193  58.177    8.9768  55.614    11.797  61.701    13.835  211.886 23.454  222.632 26.244  -10.74550      35.19725 
1 1 1 -3  -22 8  o 227.166 16.923  63.090    9.2146  67.646    12.632  57.910    13.471  234.143 22.629  215.581 26.435  18.56236       34.79784 
1 1 1 -3  -22 9  f 282.146 26.100  98.546    17.577  98.546    17.577  0.0000    0.0000  282.146 26.100  ?       ?       0.000000       26.10019 
1 1 1 -3  -22 10 o 242.524 18.404  72.013    10.695  71.240    15.632  72.694    14.665  239.139 27.581  242.139 25.467  -3.000412      37.54070 
1 1 1 -3  -22 11 o 410.876 17.565  205.771   17.383  223.773   23.800  185.188   25.450  427.006 23.174  387.035 27.414  39.97101       35.89643 
1 1 1 -3  -22 12 o 379.768 24.822  177.637   22.634  0.0000    0.0000  177.637   22.634  ?       ?       379.768 24.822  0.000000       24.82249 
1 1 1 -3  -22 13 f 290.423 16.752  102.925   11.696  103.277   15.524  102.463   17.787  289.708 22.369  287.635 25.891  2.072327       34.21606 
1 1 1 -3  -22 14 o 181.664 26.956  41.478    11.464  30.454    15.342  55.415    17.251  152.586 40.842  207.926 35.648  -55.33989      54.21158 
1 1 1 -3  -22 15 o 727.323 33.588  661.306   58.819  644.218   91.973  673.130   76.510  698.106 55.015  725.078 43.913  -26.97260      70.39168 
1 1 1 -3  -22 16 o 246.666 35.355  77.680    20.453  77.680    20.453  0.0000    0.0000  246.666 35.355  ?       ?       0.000000       35.35461 
1 1 1 -3  -22 17 f 416.957 23.487  214.396   23.547  196.043   28.986  250.007   40.377  395.746 30.576  442.984 38.125  -47.23825      48.87073 
1 1 1 -3  -22 18 o 144.725 28.393  26.848    9.5660  13.946    11.538  55.216    17.109  108.201 36.875  206.678 35.571  -98.47733      51.23541 
1 1 1 -3  -22 19 o 109.036 43.727  9.0468    17.523  0.0000    0.0000  9.0468    17.523  ?       ?       109.036 43.727  0.000000       43.72724 
1 1 1 -3  -22 20 o 458.195 26.271  261.607   28.939  262.784   36.759  259.686   46.931  454.684 33.727  444.019 44.374  10.66504       55.73700 
1 1 1 -3  -22 21 o 348.424 23.782  151.045   19.885  146.158   31.085  154.430   25.870  334.379 39.253  348.733 31.052  -14.35333      50.05027 
1 1 1 -3  -22 22 o 111.867 39.623  14.940    13.385  14.940    13.385  0.0000    0.0000  111.867 39.623  ?       ?       0.000000       39.62271 
1 1 1 -3  -22 23 o 56.490  25.193  -2.3624   6.9720  -15.1004  12.793  3.0198    8.3154  63.349  30.198  72.952  29.806  -9.602608      42.43016 
1 1 1 -3  -22 24 o 272.540 19.690  92.313    12.868  109.650   18.287  75.309    18.111  294.121 26.021  240.382 32.001  53.73898       41.24557 
1 1 1 -3  -22 25 o 237.604 42.618  78.250    23.549  0.0000    0.0000  78.250    23.549  ?       ?       237.604 42.618  0.000000       42.61832 
1 1 1 -3  -22 26 f 177.601 27.202  41.003    11.293  40.541    17.489  41.333    14.789  168.587 42.876  173.764 36.420  -5.177444      56.25674 
1 1 1 -3  -22 27 o 150.373 34.070  31.007    12.081  37.341    16.533  23.752    17.697  160.992 42.077  130.480 45.613  30.51239       62.05674 
1 1 1 -3  -22 28 o 179.512 27.390  42.460    11.495  42.484    14.833  42.424    18.188  174.277 36.430  169.001 44.114  5.276093       57.21135 
1 1 1 -3  -22 29 o 166.304 36.926  39.470    14.439  39.470    14.439  0.0000    0.0000  166.304 36.926  ?       ?       0.000000       36.92625 
1 1 1 -3  -22 30 o 193.169 23.297  48.594    10.645  68.394    14.787  27.293    15.338  226.419 27.622  133.958 42.357  92.46111       50.56813 
1 1 1 -3  -22 31 o 128.039 34.835  23.839    11.052  25.321    18.549  23.023    13.762  127.292 46.445  123.588 40.227  3.703461       61.44418 
1 1 1 -3  -22 32 o 268.632 39.366  108.270   24.773  124.702   46.829  101.884   29.192  221.979 74.291  244.836 51.043  -22.85692      90.13639 
1 1 1 -3  -22 33 o 78.543  33.938  3.0506    11.775  8.3236    15.056  -5.2562   18.897  92.923  39.205  83.622  38.856  9.301605       55.19814 
1 1 1 -3  -21 1  o 516.883 28.182  330.449   35.034  339.012   48.480  321.090   50.685  517.915 39.061  502.098 42.203  15.81656       57.50512 
1 1 1 -3  -21 2  o 475.840 28.561  279.938   32.660  279.938   32.660  0.0000    0.0000  475.840 28.561  ?       ?       0.000000       28.56100 
1 1 1 -3  -21 3  o 459.329 16.964  256.772   18.779  258.895   26.055  254.477   27.092  459.498 23.566  455.188 24.746  4.310150       34.17149 
1 1 1 -3  -21 4  o 316.827 17.606  122.387   13.414  126.279   16.448  114.655   23.181  321.103 21.338  303.088 32.170  18.01443       38.60310 
1 1 1 -3  -21 5  o 899.712 65.974  1072.98   142.307 0.0000    0.0000  1072.98   142.307 ?       ?       899.712 65.974  0.000000       65.97372 
1 1 1 -3  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -21 7  o 419.658 30.747  217.777   30.935  230.591   52.760  211.064   38.188  422.470 52.884  410.142 39.037  12.32739       65.73153 
1 1 1 -3  -21 8  o 594.570 28.717  434.789   41.100  434.789   41.100  0.0000    0.0000  594.570 28.717  ?       ?       0.000000       28.71736 
1 1 1 -3  -21 9  o 220.532 18.810  59.544    9.9192  75.243    12.983  37.528    15.375  247.525 21.952  170.625 38.269  76.90096       44.11843 
1 1 1 -3  -21 10 o 612.117 28.092  460.427   41.404  435.093   52.087  503.913   68.242  591.337 36.665  631.872 45.029  -40.53503      58.06875 
1 1 1 -3  -21 11 o 567.661 43.194  405.910   58.752  0.0000    0.0000  405.910   58.752  ?       ?       567.661 43.194  0.000000       43.19405 
1 1 1 -3  -21 12 o 561.883 30.091  389.392   40.670  384.487   55.963  394.883   59.205  552.667 42.264  559.050 44.226  -6.383545      61.17297 
1 1 1 -3  -21 13 o 96.352  32.640  10.718    9.0388  3.4936    12.039  20.050    13.683  87.162  35.767  127.079 39.985  -39.91755      53.64759 
1 1 1 -3  -21 14 o 607.138 25.756  452.439   37.666  460.324   50.711  442.735   56.255  608.372 34.670  594.037 39.449  14.33527       52.51885 
1 1 1 -3  -21 15 f 554.899 30.069  380.800   40.132  380.800   40.132  0.0000    0.0000  554.899 30.069  ?       ?       0.000000       30.06912 
1 1 1 -3  -21 16 o 211.933 21.767  55.431    10.979  61.180    13.919  45.962    17.863  221.643 26.539  187.885 40.570  33.75761       48.47911 
1 1 1 -3  -21 17 o 365.279 22.542  163.926   19.783  169.369   23.762  151.634   35.710  370.006 26.782  342.933 44.155  27.07266       51.64289 
1 1 1 -3  -21 18 o 380.753 41.929  186.115   37.905  0.0000    0.0000  186.115   37.905  ?       ?       380.753 41.929  0.000000       41.92873 
1 1 1 -3  -21 19 o 571.853 25.487  403.955   35.099  366.697   49.774  440.805   49.501  536.890 38.659  591.675 34.808  -54.78534      52.02048 
1 1 1 -3  -21 20 o 372.953 26.828  173.081   23.994  174.210   32.844  171.790   35.138  369.098 37.372  364.707 40.595  4.391785       55.17833 
1 1 1 -3  -21 21 o 151.945 37.005  30.475    13.447  30.475    13.447  0.0000    0.0000  151.945 37.005  ?       ?       0.000000       37.00534 
1 1 1 -3  -21 22 f 289.500 21.440  103.754   14.878  133.715   19.150  58.126    23.632  327.706 24.379  205.432 48.442  122.2733       54.23096 
1 1 1 -3  -21 23 o 64.156  27.925  -0.9180   8.0914  2.1618    12.570  -3.0968   10.573  84.787  35.800  69.891  31.106  14.89538       47.42620 
1 1 1 -3  -21 24 o 80.829  33.486  3.1980    10.688  3.2189    15.972  3.1810    14.382  94.917  40.229  90.933  38.339  3.983521       55.57186 
1 1 1 -3  -21 25 o 122.258 37.800  19.928    12.286  51.517    44.284  17.294    12.788  183.150 70.692  115.845 38.823  67.30471       80.65039 
1 1 1 -3  -21 26 o 126.209 32.935  21.425    10.140  0.7486    15.769  36.003    13.241  89.911  39.060  163.413 34.638  -73.50227      52.20640 
1 1 1 -3  -21 27 o 202.223 29.537  53.585    13.995  44.595    18.609  65.291    21.234  176.245 43.899  215.424 42.339  -39.17921      60.98982 
1 1 1 -3  -21 28 f 300.459 29.071  117.920   20.824  117.920   20.824  0.0000    0.0000  300.459 29.071  ?       ?       0.000000       29.07068 
1 1 1 -3  -21 29 o 169.565 27.753  38.116    10.969  31.008    13.982  49.489    17.687  146.810 38.851  185.099 40.690  -38.28864      56.25848 
1 1 1 -3  -21 30 o 277.780 21.698  98.642    14.436  94.079    18.718  105.340   22.678  264.921 29.781  275.631 34.858  -10.71039      45.84760 
1 1 1 -3  -21 31 o 118.831 47.297  19.465    20.345  0.0000    0.0000  19.465    20.345  ?       ?       118.831 47.297  0.000000       47.29727 
1 1 1 -3  -21 32 o 162.242 34.929  38.136    13.276  32.806    16.500  47.920    22.357  143.435 43.706  166.291 50.915  -22.85582      67.10094 
1 1 1 -3  -21 33 o 133.398 35.875  26.767    11.803  17.249    14.336  46.791    20.794  108.524 40.608  163.637 48.893  -55.11333      63.55719 
1 1 1 -3  -21 34 o 248.054 28.259  84.702    16.622  84.702    16.622  0.0000    0.0000  248.054 28.259  ?       ?       0.000000       28.25921 
1 1 1 -3  -20 1  f 175.004 25.866  38.260    10.600  38.260    10.600  0.0000    0.0000  175.004 25.866  ?       ?       0.000000       25.86629 
1 1 1 -3  -20 2  o 673.547 34.805  562.110   56.405  565.153   78.724  558.899   80.857  666.897 49.242  661.998 50.984  4.898315       70.88158 
1 1 1 -3  -20 3  o 309.771 16.423  116.741   12.238  127.037   16.214  103.109   18.657  322.418 20.944  289.074 27.048  33.34409       34.20830 
1 1 1 -3  -20 4  o 108.938 31.491  14.902    8.7481  0.0000    0.0000  14.902    8.7481  ?       ?       108.938 31.491  0.000000       31.49097 
1 1 1 -3  -20 5  o 646.928 26.379  512.188   41.113  528.744   57.262  494.574   59.064  653.306 36.450  630.618 38.986  22.68848       53.37112 
1 1 1 -3  -20 6  o 515.570 21.687  324.024   26.934  308.491   37.549  340.485   38.656  500.417 31.236  526.036 30.570  -25.61868      43.70580 
1 1 1 -3  -20 7  o 109.245 33.932  14.644    9.8871  14.644    9.8871  0.0000    0.0000  109.245 33.932  ?       ?       0.000000       33.93157 
1 1 1 -3  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -20 10 o 168.020 29.598  35.563    11.568  0.0000    0.0000  35.563    11.568  ?       ?       168.020 29.598  0.000000       29.59800 
1 1 1 -3  -20 11 o 536.562 24.165  351.741   31.223  364.624   53.687  345.157   38.382  540.138 41.488  529.750 30.135  10.38745       51.27744 
1 1 1 -3  -20 12 o 445.101 18.129  240.936   19.441  241.913   26.444  239.786   28.679  444.592 24.734  442.049 27.002  2.542633       36.61784 
1 1 1 -3  -20 13 o 369.937 16.913  166.404   15.065  159.658   20.309  174.658   22.464  361.137 23.419  377.479 24.788  -16.34262      34.10112 
1 1 1 -3  -20 14 o 820.608 48.689  852.077   96.026  852.077   96.026  0.0000    0.0000  820.608 48.689  ?       ?       0.000000       48.68900 
1 1 1 -3  -20 15 o 542.638 26.364  361.181   34.435  360.689   42.989  362.063   57.525  539.794 33.147  535.347 44.922  4.446960       55.82750 
1 1 1 -3  -20 16 o 254.538 24.039  79.841    14.597  58.150    17.844  123.719   25.379  213.941 35.813  314.639 33.947  -100.6990      49.34536 
1 1 1 -3  -20 17 o 119.996 39.652  17.337    13.350  0.0000    0.0000  17.337    13.350  ?       ?       119.996 39.652  0.000000       39.65224 
1 1 1 -3  -20 18 o 209.376 24.209  54.371    12.012  43.815    19.029  61.364    15.487  182.747 43.719  221.189 29.756  -38.44125      52.88442 
1 1 1 -3  -20 19 f 102.105 35.072  12.036    10.442  -15.0853  14.086  45.123    15.558  68.821  32.476  187.236 35.721  -118.4159      48.27693 
1 1 1 -3  -20 20 o 561.221 26.249  389.075   35.466  394.254   46.880  382.142   54.234  560.143 34.839  547.076 41.369  13.06696       54.08433 
1 1 1 -3  -20 21 o 235.188 28.682  69.579    15.949  69.579    15.949  0.0000    0.0000  235.188 28.682  ?       ?       0.000000       28.68200 
1 1 1 -3  -20 22 o 121.459 28.850  19.080    8.3335  39.534    13.600  6.7813    10.545  174.650 33.472  88.804  34.437  85.84647       48.02334 
1 1 1 -3  -20 23 o 500.660 24.691  311.227   29.752  315.200   35.278  301.440   55.366  501.041 29.292  473.924 49.100  27.11682       57.17412 
1 1 1 -3  -20 24 o 497.532 37.624  320.991   44.857  0.0000    0.0000  320.991   44.857  ?       ?       497.532 37.624  0.000000       37.62376 
1 1 1 -3  -20 25 o 202.800 27.093  52.487    12.933  56.052    17.481  48.176    19.224  205.421 36.591  186.863 43.439  18.55742       56.79624 
1 1 1 -3  -20 26 o 189.999 30.957  47.198    13.712  45.890    17.485  49.288    22.097  182.579 40.706  185.035 48.781  -2.455490      63.53416 
1 1 1 -3  -20 27 o 233.031 38.818  73.881    21.071  73.881    21.071  0.0000    0.0000  233.031 38.818  ?       ?       0.000000       38.81800 
1 1 1 -3  -20 28 o 173.187 26.211  38.910    10.617  45.086    13.749  29.788    16.710  183.685 32.175  144.171 43.994  39.51447       54.50373 
1 1 1 -3  -20 29 o 87.476  33.369  8.1050    9.7886  -3.9294   12.512  27.089    15.715  73.498  33.183  136.961 42.816  -63.46326      54.16940 
1 1 1 -3  -20 30 o 163.140 76.303  46.424    74.802  0.0000    0.0000  46.424    74.802  ?       ?       163.140 76.303  0.000000       76.30331 
1 1 1 -3  -20 31 o 131.483 37.477  25.255    12.474  21.881    15.463  31.541    21.106  122.090 42.640  140.262 49.748  -18.17233      65.52132 
1 1 1 -3  -20 32 o 117.369 36.382  20.098    11.373  21.490    13.572  16.818    20.840  120.097 39.990  114.521 47.032  5.575584       61.73557 
1 1 1 -3  -20 33 o 140.048 40.356  30.626    14.388  30.626    14.388  0.0000    0.0000  140.048 40.356  ?       ?       0.000000       40.35580 
1 1 1 -3  -20 34 o 88.847  33.285  10.177    9.6376  -1.9208   12.048  31.674    16.060  71.849  32.489  138.507 43.281  -66.65730      54.11817 
1 1 1 -3  -19 1  o 440.416 20.806  236.394   22.060  235.275   27.588  238.376   36.735  438.152 26.200  438.491 34.991  -0.3386536     43.71292 
1 1 1 -3  -19 2  o 445.465 24.604  242.633   26.358  235.531   36.312  250.542   38.320  436.113 34.776  449.612 35.593  -13.49899      49.76160 
1 1 1 -3  -19 3  o 270.529 28.507  90.430    18.339  0.0000    0.0000  90.430    18.339  ?       ?       270.529 28.507  0.000000       28.50713 
1 1 1 -3  -19 4  o 442.726 21.382  238.815   22.787  239.761   28.881  237.255   37.087  442.352 27.174  437.779 35.392  4.572449       44.62119 
1 1 1 -3  -19 5  o 168.168 20.793  34.873    8.2624  43.270    12.288  27.945    11.162  186.189 28.221  148.227 32.121  37.96219       42.75748 
1 1 1 -3  -19 6  o 455.278 27.574  253.946   30.166  253.946   30.166  0.0000    0.0000  455.278 27.574  ?       ?       0.000000       27.57378 
1 1 1 -3  -19 7  o 518.500 23.363  327.805   29.170  368.987   40.460  283.227   42.095  548.231 30.691  478.288 36.736  69.94235       47.86961 
1 1 1 -3  -19 8  o 475.644 18.078  274.811   20.721  268.457   28.617  281.816   30.044  468.681 25.385  480.086 26.019  -11.40518      36.35112 
1 1 1 -3  -19 9  f 606.442 24.896  448.785   36.373  431.672   60.362  458.541   45.576  588.590 42.771  611.212 30.987  -22.62201      52.81601 
1 1 1 -3  -19 10 f 646.082 41.515  518.925   64.412  0.0000    0.0000  518.925   64.412  ?       ?       646.082 41.515  0.000000       41.51505 
1 1 1 -3  -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -19 12 o 232.513 19.121  66.068    10.639  64.592    12.982  69.088    18.566  229.105 23.817  234.902 33.702  -5.797012      41.26833 
1 1 1 -3  -19 13 o 292.741 26.774  105.480   18.713  105.480   18.713  0.0000    0.0000  292.741 26.774  ?       ?       0.000000       26.77361 
1 1 1 -3  -19 14 o 612.459 28.178  459.724   41.553  453.559   52.621  469.935   67.724  605.392 36.168  611.584 46.210  -6.191650      58.68135 
1 1 1 -3  -19 15 o 507.917 26.290  315.975   32.128  201.997   44.296  442.493   46.670  399.088 46.867  599.169 32.383  -200.0809      56.96641 
1 1 1 -3  -19 16 o 252.128 27.459  78.674    16.444  0.0000    0.0000  78.674    16.444  ?       ?       252.128 27.459  0.000000       27.45877 
1 1 1 -3  -19 17 o 259.800 23.902  83.056    14.824  79.962    20.660  86.339    21.282  252.187 34.864  262.337 34.433  -10.15030      49.00136 
1 1 1 -3  -19 18 o 524.616 21.346  335.961   26.980  354.940   36.921  314.214   39.521  536.917 28.586  503.557 32.686  33.35995       43.42258 
1 1 1 -3  -19 19 o 316.121 18.531  121.999   14.081  125.755   19.200  117.627   20.712  319.499 25.093  308.128 28.154  11.37061       37.71348 
1 1 1 -3  -19 20 o 435.483 49.960  246.267   51.575  246.267   51.575  0.0000    0.0000  435.483 49.960  ?       ?       0.000000       49.95958 
1 1 1 -3  -19 21 o 217.791 21.762  58.608    11.289  107.467   16.708  17.562    15.314  295.049 23.653  122.322 42.452  172.7269       48.59665 
1 1 1 -3  -19 22 o 584.703 23.743  421.150   33.446  400.831   44.423  447.741   50.820  565.346 32.687  595.629 35.502  -30.28326      48.25756 
1 1 1 -3  -19 23 o 285.004 43.789  107.030   29.167  0.0000    0.0000  107.030   29.167  ?       ?       285.004 43.789  0.000000       43.78899 
1 1 1 -3  -19 24 o 292.839 22.510  106.359   15.792  113.395   22.483  99.508    22.187  298.644 31.666  278.662 33.661  19.98215       46.21431 
1 1 1 -3  -19 25 o 290.855 25.918  106.274   18.009  98.138    22.789  119.804   29.388  275.009 35.125  300.235 41.666  -25.22562      54.49646 
1 1 1 -3  -19 26 o 190.024 40.096  49.052    17.816  49.052    17.816  0.0000    0.0000  190.024 40.096  ?       ?       0.000000       40.09622 
1 1 1 -3  -19 27 o 178.543 28.486  41.365    11.866  32.749    16.339  50.983    17.263  153.095 42.635  193.753 38.263  -40.65889      57.28671 
1 1 1 -3  -19 28 o 105.455 32.825  14.623    9.2472  -0.5591   11.406  43.738    15.795  75.677  33.043  178.440 37.841  -102.7631      50.23706 
1 1 1 -3  -19 29 f 297.754 44.328  126.113   30.895  0.0000    0.0000  126.113   30.895  ?       ?       297.754 44.328  0.000000       44.32778 
1 1 1 -3  -19 30 o 257.043 22.353  84.150    13.733  78.884    16.091  98.278    26.355  245.508 27.626  260.802 43.380  -15.29437      51.43032 
1 1 1 -3  -19 31 o 104.888 43.017  11.215    17.403  20.035    49.254  9.9564    18.603  139.988 64.214  104.717 43.842  35.27071       77.75349 
1 1 1 -3  -19 32 o 122.977 39.696  22.451    13.417  22.451    13.417  0.0000    0.0000  122.977 39.696  ?       ?       0.000000       39.69554 
1 1 1 -3  -19 33 o 139.650 31.437  27.624    10.343  37.332    13.890  15.545    15.494  158.782 36.934  107.320 41.708  51.46228       55.71011 
1 1 1 -3  -19 34 o 171.892 27.740  40.690    11.120  20.002    14.533  69.905    17.270  114.073 41.185  220.407 33.510  -106.3337      53.09532 
1 1 1 -3  -18 1  o 393.740 22.289  189.105   21.101  178.849   28.954  200.723   30.815  380.819 31.782  403.554 31.888  -22.73431      45.02159 
1 1 1 -3  -18 2  o 786.465 45.473  771.130   85.973  0.0000    0.0000  771.130   85.973  ?       ?       786.465 45.473  0.000000       45.47342 
1 1 1 -3  -18 3  o 423.184 18.393  217.601   18.747  211.555   26.294  223.851   26.736  415.821 26.327  427.848 26.006  -12.02707      37.00634 
1 1 1 -3  -18 4  o 800.950 40.095  793.252   77.285  805.083   108.449 781.044   110.165 797.579 56.691  784.294 58.605  13.28522       81.53797 
1 1 1 -3  -18 5  o 786.939 45.838  770.992   86.708  749.543   106.406 813.386   149.594 769.094 57.728  784.748 80.081  -15.65448      98.71904 
1 1 1 -3  -18 6  o 432.781 34.793  231.127   36.047  231.127   36.047  0.0000    0.0000  432.781 34.793  ?       ?       0.000000       34.79266 
1 1 1 -3  -18 7  o 502.905 21.429  307.690   25.958  304.229   36.704  311.154   36.716  498.039 30.675  503.784 30.328  -5.745209      43.13623 
1 1 1 -3  -18 8  o 193.440 21.864  46.021    10.032  43.806    13.576  48.684    14.890  186.892 31.186  196.988 32.436  -10.09639      44.99659 
1 1 1 -3  -18 9  o 257.107 32.500  82.138    19.723  0.0000    0.0000  82.138    19.723  ?       ?       257.107 32.500  0.000000       32.49962 
1 1 1 -3  -18 10 o 207.598 17.539  52.606    8.7081  50.950    13.006  53.952    11.724  202.670 27.273  209.332 23.609  -6.661682      36.07259 
1 1 1 -3  -18 11 o 287.522 16.757  100.513   11.582  98.815    16.832  102.040   15.960  283.857 24.811  288.785 23.084  -4.927887      33.88932 
1 1 1 -3  -18 12 o 93.400  35.070  8.0256    10.712  8.0256    10.712  0.0000    0.0000  93.400  35.070  ?       ?       0.000000       35.07024 
1 1 1 -3  -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -18 14 o 743.779 58.572  705.968   104.328 0.0000    0.0000  705.968   104.328 ?       ?       743.779 58.572  0.000000       58.57223 
1 1 1 -3  -18 15 o 378.204 33.964  177.122   30.682  0.0000    0.0000  177.122   30.682  ?       ?       378.204 33.964  0.000000       33.96408 
1 1 1 -3  -18 16 o 266.153 20.140  86.562    12.845  85.863    16.697  87.575    20.104  263.887 26.570  265.293 32.037  -1.406128      41.62121 
1 1 1 -3  -18 17 o 544.917 22.659  362.256   29.744  314.888   40.630  416.953   43.661  504.765 33.531  582.002 31.187  -77.23706      45.79297 
1 1 1 -3  -18 18 o 712.809 29.916  624.627   51.367  574.535   68.915  687.247   77.053  677.446 42.348  740.552 43.287  -63.10504      60.55677 
1 1 1 -3  -18 19 o 256.437 23.484  80.914    14.378  80.914    14.378  0.0000    0.0000  256.437 23.484  ?       ?       0.000000       23.48436 
1 1 1 -3  -18 20 o 293.174 17.916  104.879   12.620  149.471   18.475  65.867    17.280  349.327 22.018  228.889 32.157  120.4381       38.97297 
1 1 1 -3  -18 21 o 173.541 20.850  37.263    8.5606  31.148    11.452  45.007    12.888  156.054 31.484  189.005 29.182  -32.95067      42.92870 
1 1 1 -3  -18 22 o 581.939 44.361  434.277   61.855  0.0000    0.0000  434.277   61.855  ?       ?       581.939 44.361  0.000000       44.36092 
1 1 1 -3  -18 23 o 317.825 19.489  123.938   14.882  121.994   19.398  126.719   23.201  313.397 25.869  317.690 30.629  -4.292969      40.09127 
1 1 1 -3  -18 24 o 253.004 26.139  80.072    15.736  65.432    19.957  104.133   25.585  223.949 38.287  283.668 38.339  -59.71863      54.18316 
1 1 1 -3  -18 25 o 208.893 37.262  57.286    18.102  57.286    18.102  0.0000    0.0000  208.893 37.262  ?       ?       0.000000       37.26150 
1 1 1 -3  -18 26 o 309.880 23.728  119.930   17.616  88.534    25.996  146.591   23.956  255.902 43.642  339.792 29.494  -83.88930      52.67340 
1 1 1 -3  -18 27 o 74.408  31.733  0.9493    10.045  -10.6244  13.095  17.492    15.656  68.705  32.066  119.284 42.786  -50.57961      53.46854 
1 1 1 -3  -18 28 o 149.858 48.432  31.937    19.969  0.0000    0.0000  31.937    19.969  ?       ?       149.858 48.432  0.000000       48.43176 
1 1 1 -3  -18 29 o 183.263 24.725  43.131    10.660  38.580    12.312  56.761    21.307  170.295 31.093  198.252 45.485  -27.95764      55.09648 
1 1 1 -3  -18 30 o 230.898 32.934  71.638    17.839  127.639   54.134  64.816    18.894  248.535 79.689  216.292 37.545  32.24335       88.09052 
1 1 1 -3  -18 31 o 109.346 30.680  16.372    8.4269  12.198    10.248  25.085    14.807  97.747  34.666  131.064 41.640  -33.31708      54.18116 
1 1 1 -3  -18 32 o 146.290 31.029  29.673    10.619  29.673    10.619  0.0000    0.0000  146.290 31.029  ?       ?       0.000000       31.02881 
1 1 1 -3  -18 33 o 154.320 29.059  32.766    10.429  23.959    13.660  45.072    16.148  125.772 39.999  173.298 39.480  -47.52537      56.20132 
1 1 1 -3  -18 34 o 157.254 29.978  34.726    10.966  35.840    14.527  33.250    16.719  152.257 39.266  142.204 44.116  10.05260       59.05984 
1 1 1 -3  -18 35 f 99.772  39.517  13.253    14.137  -25.7069  53.009  16.237    14.668  109.310 54.098  105.797 40.724  3.512589       67.71278 
1 1 1 -3  -17 1  o 418.754 25.798  214.302   25.954  0.0000    0.0000  214.302   25.954  ?       ?       418.754 25.798  0.000000       25.79790 
1 1 1 -3  -17 2  o 326.210 15.230  129.105   11.961  118.075   15.991  143.114   18.022  311.137 21.419  342.607 21.903  -31.46951      30.63519 
1 1 1 -3  -17 3  o 272.058 14.308  89.812    9.3646  89.489    12.544  90.219    14.075  270.991 19.300  271.773 21.630  -0.7822266     28.98839 
1 1 1 -3  -17 4  o 831.773 28.428  844.014   57.002  870.397   80.324  817.250   80.904  840.528 39.696  813.719 41.318  26.80829       57.29681 
1 1 1 -3  -17 5  o 374.059 30.695  171.841   27.476  171.841   27.476  0.0000    0.0000  374.059 30.695  ?       ?       0.000000       30.69492 
1 1 1 -3  -17 6  o 693.149 30.024  586.985   50.124  589.520   78.973  585.275   64.864  688.396 47.815  689.271 39.140  -0.8748169     61.79208 
1 1 1 -3  -17 7  o 1393.55 60.079  2444.09   201.654 2351.43   320.031 2505.10   259.694 1318.48 101.317 1392.12 77.575  -73.64624      127.6049 
1 1 1 -3  -17 8  o 478.436 29.926  280.181   34.394  0.0000    0.0000  280.181   34.394  ?       ?       478.436 29.926  0.000000       29.92642 
1 1 1 -3  -17 9  o 752.267 37.008  695.462   67.007  690.592   93.850  700.527   95.701  742.931 52.666  747.938 53.349  -5.007751      74.96575 
1 1 1 -3  -17 10 o 460.954 22.521  258.615   24.986  215.276   37.269  294.001   33.676  417.310 37.387  490.367 28.569  -73.05630      47.05337 
1 1 1 -3  -17 11 o 726.222 51.731  660.076   90.104  660.076   90.104  0.0000    0.0000  726.222 51.731  ?       ?       0.000000       51.73064 
1 1 1 -3  -17 12 o 790.885 35.845  768.617   68.264  668.939   106.663 837.769   88.841  725.316 61.491  821.673 44.956  -96.35699      76.17261 
1 1 1 -3  -17 13 o 363.773 22.853  161.440   19.969  114.739   28.424  206.951   28.059  302.772 39.852  410.952 28.458  -108.1800      48.96963 
1 1 1 -3  -17 14 o 521.814 30.153  333.827   37.825  329.709   68.677  335.620   45.317  508.783 56.884  521.453 36.222  -12.67050      67.43736 
1 1 1 -3  -17 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -17 16 o 185.444 21.318  42.335    9.3708  49.949    14.446  36.804    12.313  199.732 30.959  170.846 30.993  28.88637       43.80679 
1 1 1 -3  -17 17 f 939.612 40.725  1095.81   92.163  977.241   142.977 1180.11   120.551 865.341 69.009  967.024 51.825  -101.6830      86.30274 
1 1 1 -3  -17 18 o 321.783 28.637  127.683   22.014  127.683   22.014  0.0000    0.0000  321.783 28.637  ?       ?       0.000000       28.63657 
1 1 1 -3  -17 19 o 459.069 20.538  256.854   22.705  339.520   32.821  180.979   31.444  526.514 25.900  381.622 34.501  144.8914       43.14042 
1 1 1 -3  -17 20 o 490.090 22.765  293.546   26.862  288.514   32.846  303.710   46.680  484.270 28.216  492.508 39.592  -8.238190      48.61762 
1 1 1 -3  -17 21 o 399.184 28.325  196.705   27.120  0.0000    0.0000  196.705   27.120  ?       ?       399.184 28.325  0.000000       28.32510 
1 1 1 -3  -17 22 o 157.128 21.029  30.654    7.7771  33.161    10.056  26.922    12.267  162.297 26.585  144.271 35.472  18.02594       44.32877 
1 1 1 -3  -17 23 o 265.136 20.583  86.420    13.072  89.878    16.000  79.481    22.668  269.316 24.890  248.437 39.083  20.87923       46.33556 
1 1 1 -3  -17 24 o 429.725 22.186  227.295   22.939  216.199   30.128  242.601   35.384  415.660 30.229  438.601 33.673  -22.94113      45.25156 
1 1 1 -3  -17 25 o 258.339 25.578  83.416    15.744  83.416    15.744  0.0000    0.0000  258.339 25.578  ?       ?       0.000000       25.57807 
1 1 1 -3  -17 26 o 335.918 27.057  141.695   21.757  138.268   27.431  147.509   35.727  327.484 35.249  331.406 45.883  -3.921753      57.85992 
1 1 1 -3  -17 27 o 310.233 28.573  122.317   21.160  125.936   29.473  118.466   30.399  307.233 40.738  295.669 43.919  11.56454       59.90375 
1 1 1 -3  -17 28 o 254.155 40.985  87.901    24.293  15.609    58.791  102.786   26.677  160.246 72.177  274.794 41.503  -114.5481      83.25857 
1 1 1 -3  -17 29 o 195.664 25.323  49.077    11.682  37.624    15.663  63.433    17.536  164.225 39.904  217.894 34.482  -53.66905      52.73884 
1 1 1 -3  -17 30 o 309.244 22.809  121.120   16.909  123.568   25.505  119.200   22.586  302.615 35.590  300.466 31.609  2.149750       47.60057 
1 1 1 -3  -17 31 o 150.368 36.591  31.936    13.155  31.936    13.155  0.0000    0.0000  150.368 36.591  ?       ?       0.000000       36.59066 
1 1 1 -3  -17 32 o 159.058 24.062  33.153    8.9516  31.017    10.917  37.535    15.638  149.949 31.175  158.949 40.608  -8.999802      51.19466 
1 1 1 -3  -17 33 o 103.433 30.113  14.888    7.9735  18.022    9.5808  7.8254    14.382  112.507 33.080  93.211  38.750  19.29648       50.94938 
1 1 1 -3  -17 34 o 124.173 42.074  24.114    15.019  0.0000    0.0000  24.114    15.019  ?       ?       124.173 42.074  0.000000       42.07391 
1 1 1 -3  -17 35 o 56.304  26.068  -4.8093   8.3896  -13.2720  10.310  11.776    14.434  53.814  26.024  97.542  39.485  -43.72767      47.28976 
1 1 1 -3  -16 1  o 478.833 19.746  278.438   22.777  296.180   32.017  260.255   32.411  492.616 27.024  461.232 29.258  31.38324       39.82869 
1 1 1 -3  -16 2  o 923.342 36.555  1045.45   81.326  1107.73   114.710 982.505   115.316 943.873 50.523  886.860 54.116  57.01233       74.03488 
1 1 1 -3  -16 3  o 519.457 26.491  328.954   33.113  341.419   37.353  283.211   71.556  528.641 29.383  470.342 64.731  58.29907       71.08783 
1 1 1 -3  -16 4  o 851.167 47.947  898.005   98.128  898.005   98.128  0.0000    0.0000  851.167 47.947  ?       ?       0.000000       47.94674 
1 1 1 -3  -16 5  o 481.971 20.310  282.094   23.580  279.018   32.268  285.618   34.542  478.031 28.083  483.339 29.746  -5.307892      40.90826 
1 1 1 -3  -16 6  o 656.147 22.471  523.005   35.543  506.438   49.757  540.266   50.790  643.533 32.128  664.831 31.736  -21.29797      45.15913 
1 1 1 -3  -16 7  o 273.892 24.999  91.882    16.348  0.0000    0.0000  91.882    16.348  ?       ?       273.892 24.999  0.000000       24.99855 
1 1 1 -3  -16 8  o 597.265 22.308  433.434   32.110  418.140   48.242  445.600   43.026  584.001 34.368  604.120 29.590  -20.11908      45.35109 
1 1 1 -3  -16 9  o 305.001 14.740  112.810   10.822  114.532   14.558  110.683   16.179  306.772 19.762  301.196 22.410  5.575775       29.87859 
1 1 1 -3  -16 10 o 97.931  33.371  10.809    9.4498  10.809    9.4498  0.0000    0.0000  97.931  33.371  ?       ?       0.000000       33.37138 
1 1 1 -3  -16 11 o 1102.11 51.677  1511.51   137.116 1461.04   193.316 1562.60   194.513 1065.54 75.639  1104.08 73.391  -38.53699      105.3921 
1 1 1 -3  -16 12 o 796.599 35.549  778.183   68.194  654.317   94.982  909.963   97.970  722.435 54.868  856.357 47.574  -133.9216      72.62092 
1 1 1 -3  -16 13 o 556.202 32.967  379.385   44.069  283.154   55.177  548.916   73.236  475.574 48.747  664.840 45.909  -189.2664      66.96198 
1 1 1 -3  -16 14 o 320.496 25.187  125.698   19.332  0.0000    0.0000  125.698   19.332  ?       ?       320.496 25.187  0.000000       25.18718 
1 1 1 -3  -16 15 o 493.443 23.730  296.713   28.186  274.177   44.647  311.646   36.344  470.273 39.695  504.339 29.984  -34.06635      49.74657 
1 1 1 -3  -16 16 o 263.330 22.581  84.898    14.217  83.954    19.048  86.086    21.363  260.258 30.920  262.768 34.509  -2.510010      46.33433 
1 1 1 -3  -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -16 18 o 460.833 26.027  259.884   28.839  376.262   46.607  187.679   36.711  551.901 35.162  387.622 39.794  164.2790       53.10305 
1 1 1 -3  -16 19 o 318.617 22.509  124.186   17.203  112.593   22.166  141.742   27.278  301.498 30.889  337.821 33.904  -36.32278      45.86545 
1 1 1 -3  -16 20 o 261.142 25.763  84.093    16.031  0.0000    0.0000  84.093    16.031  ?       ?       261.142 25.763  0.000000       25.76321 
1 1 1 -3  -16 21 o 304.531 21.642  113.555   15.807  116.894   20.637  108.815   24.588  307.532 28.106  294.639 35.267  12.89301       45.09655 
1 1 1 -3  -16 22 o 403.802 25.281  200.426   24.522  183.344   33.850  219.291   35.573  382.156 37.158  418.899 35.509  -36.74243      51.39644 
1 1 1 -3  -16 23 o 349.700 19.984  149.646   16.801  130.466   25.191  165.013   22.549  322.688 32.791  365.696 25.704  -43.00809      41.66436 
1 1 1 -3  -16 24 o 185.433 24.870  43.015    10.853  43.015    10.853  0.0000    0.0000  185.433 24.870  ?       ?       0.000000       24.87022 
1 1 1 -3  -16 25 o 448.768 24.286  249.069   26.215  278.257   32.700  196.576   43.853  472.136 28.826  385.162 48.214  86.97400       56.17380 
1 1 1 -3  -16 26 o 109.339 31.029  15.441    8.5695  16.981    10.534  12.429    14.734  114.921 34.903  109.383 41.118  5.537842       53.93434 
1 1 1 -3  -16 27 o 125.108 41.776  20.054    14.810  0.0000    0.0000  20.054    14.810  ?       ?       125.108 41.776  0.000000       41.77641 
1 1 1 -3  -16 28 o 107.391 30.236  15.130    8.1699  17.694    9.9729  9.8992    14.246  115.658 33.679  102.016 39.893  13.64159       52.20870 
1 1 1 -3  -16 29 o 72.192  28.722  3.9742    7.5002  7.1322    8.9143  -3.6789   13.877  84.124  31.902  78.899  35.339  5.224953       47.60906 
1 1 1 -3  -16 30 o 79.424  33.287  2.9543    10.741  2.9543    10.741  0.0000    0.0000  79.424  33.287  ?       ?       0.000000       33.28703 
1 1 1 -3  -16 31 o 106.411 33.172  15.278    9.4401  16.750    11.446  12.147    16.693  111.247 36.714  107.168 42.780  4.079445       56.37412 
1 1 1 -3  -16 32 o 85.631  32.160  8.3141    9.0094  11.149    10.779  1.7426    16.411  95.482  35.310  89.812  39.414  5.670021       52.91757 
1 1 1 -3  -16 33 f 75.510  35.107  -7.8726   15.461  0.0000    0.0000  -7.8726   15.461  ?       ?       75.510  35.107  0.000000       35.10713 
1 1 1 -3  -16 34 o 118.589 32.384  20.216    9.5308  18.138    11.465  24.862    17.145  111.370 36.744  125.523 44.804  -14.15297      57.94452 
1 1 1 -3  -16 35 o 85.849  29.225  9.9464    7.2473  5.2316    8.5119  22.372    13.818  75.019  30.338  119.311 40.358  -44.29207      50.48915 
1 1 1 -3  -15 1  o 995.045 39.664  1216.18   95.094  1234.25   134.060 1197.88   134.910 993.927 56.096  978.375 57.368  15.55231       80.23609 
1 1 1 -3  -15 2  o 425.536 23.516  220.496   24.065  225.080   33.386  215.538   34.721  428.277 32.533  418.582 34.669  9.694427       47.54242 
1 1 1 -3  -15 3  o 790.149 56.512  782.611   107.090 782.611   107.090 0.0000    0.0000  790.149 56.512  ?       ?       0.000000       56.51157 
1 1 1 -3  -15 4  o 809.333 40.251  806.469   78.400  807.178   110.078 805.739   111.688 801.763 57.246  800.536 58.186  1.226685       81.62514 
1 1 1 -3  -15 5  o 660.120 34.260  534.263   54.414  528.684   76.140  540.088   77.791  651.544 48.758  658.344 49.302  -6.800293      69.34026 
1 1 1 -3  -15 6  o 357.311 20.942  155.404   17.986  0.0000    0.0000  155.404   17.986  ?       ?       357.311 20.942  0.000000       20.94221 
1 1 1 -3  -15 7  o 202.090 16.510  49.779    7.9850  42.996    9.9505  62.048    13.382  186.864 22.509  224.545 25.116  -37.68092      33.72651 
1 1 1 -3  -15 8  o 851.343 33.738  887.588   69.206  828.311   96.844  949.450   98.934  815.718 49.408  874.745 47.020  -59.02722      68.20532 
1 1 1 -3  -15 9  o 168.614 15.557  34.703    6.2616  32.158    8.2359  38.189    9.6393  161.370 21.689  175.830 23.279  -14.46028      31.81695 
1 1 1 -3  -15 10 o 456.841 27.898  255.018   30.623  255.018   30.623  0.0000    0.0000  456.841 27.898  ?       ?       0.000000       27.89843 
1 1 1 -3  -15 11 o 417.354 19.588  211.600   19.681  208.857   27.900  214.317   27.768  413.247 28.133  418.734 27.622  -5.486786      39.42643 
1 1 1 -3  -15 12 o 1019.96 49.742  1292.14   122.118 894.967   171.723 1698.49   173.695 824.054 87.660  1160.72 62.211  -336.6649      107.4921 
1 1 1 -3  -15 13 o 352.618 25.736  151.944   21.758  0.0000    0.0000  151.944   21.758  ?       ?       352.618 25.736  0.000000       25.73588 
1 1 1 -3  -15 14 o 209.209 18.655  53.453    9.3235  54.179    14.326  52.919    12.280  208.914 29.201  207.184 25.059  1.729477       38.47930 
1 1 1 -3  -15 15 o 457.421 24.326  255.010   26.767  267.025   42.621  247.184   34.397  464.883 38.315  448.765 31.958  16.11777       49.89339 
1 1 1 -3  -15 16 o 911.042 50.689  1036.82   111.050 1036.82   111.050 0.0000    0.0000  911.042 50.689  ?       ?       0.000000       50.68929 
1 1 1 -3  -15 17 o 706.976 25.325  609.311   43.155  752.342   56.908  415.746   66.203  784.128 30.117  576.167 48.030  207.9614       56.69145 
1 1 1 -3  -15 18 o 394.310 20.855  189.397   19.783  203.654   24.187  160.586   34.384  408.204 24.658  358.360 40.448  49.84372       47.37166 
1 1 1 -3  -15 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -15 20 o 193.324 32.991  47.161    14.846  52.506    32.833  45.787    16.644  201.044 61.729  189.328 37.739  11.71544       72.35114 
1 1 1 -3  -15 21 o 455.959 23.092  254.079   25.337  223.921   40.023  274.249   32.731  422.855 39.668  472.160 28.851  -49.30548      49.05005 
1 1 1 -3  -15 22 o 387.387 20.635  183.257   19.229  149.793   28.348  211.780   26.171  346.475 34.341  415.103 26.249  -68.62762      43.22408 
1 1 1 -3  -15 23 o 77.602  31.725  2.8869    9.4276  2.8869    9.4276  0.0000    0.0000  77.602  31.725  ?       ?       0.000000       31.72497 
1 1 1 -3  -15 24 o 45.951  22.009  -9.6720   6.9698  -11.2313  8.9062  -7.2080   11.196  53.061  25.266  67.166  30.737  -14.10550      39.78892 
1 1 1 -3  -15 25 o 112.272 28.289  16.223    7.6634  20.171    10.748  12.139    10.930  124.799 34.513  102.801 35.853  21.99787       49.76531 
1 1 1 -3  -15 26 o 129.993 35.968  22.130    11.670  0.0000    0.0000  22.130    11.670  ?       ?       129.993 35.968  0.000000       35.96816 
1 1 1 -3  -15 27 o 257.945 25.621  83.537    15.744  73.075    20.220  99.651    25.093  236.428 36.606  275.583 38.788  -39.15547      53.33376 
1 1 1 -3  -15 28 o 386.906 26.755  188.834   24.838  155.973   32.881  232.503   37.904  342.068 40.606  420.910 37.700  -78.84167      55.40896 
1 1 1 -3  -15 29 o 246.218 34.576  80.168    19.987  80.168    19.987  0.0000    0.0000  246.218 34.576  ?       ?       0.000000       34.57614 
1 1 1 -3  -15 30 f 105.584 32.490  14.741    9.0896  4.8129    11.209  33.810    15.534  84.409  34.560  154.789 40.945  -70.38007      53.58047 
1 1 1 -3  -15 31 o 107.809 28.776  15.606    7.6294  16.031    8.7242  14.222    15.730  108.893 31.439  109.941 42.211  -1.047478      52.63217 
1 1 1 -3  -15 32 o 98.006  40.394  8.4521    15.444  0.0000    0.0000  8.4521    15.444  ?       ?       98.006  40.394  0.000000       40.39404 
1 1 1 -3  -15 33 o 62.112  26.853  0.3735    7.3793  0.8499    8.4512  -1.1551   15.140  66.830  28.814  82.389  36.906  -15.55939      46.82215 
1 1 1 -3  -15 34 o 70.349  29.233  3.2005    8.1801  7.2351    9.4909  -8.4549   16.131  82.637  32.488  76.006  35.512  6.630859       48.13042 
1 1 1 -3  -15 35 o 131.275 37.349  26.447    12.400  26.447    12.400  0.0000    0.0000  131.275 37.349  ?       ?       0.000000       37.34940 
1 1 1 -3  -15 36 o 186.575 28.449  48.421    12.410  46.179    15.527  52.387    20.648  173.268 38.152  173.273 47.805  -0.4959106E-02 61.16246 
1 1 1 -3  -14 1  o 933.136 54.918  1090.93   123.174 1158.28   212.985 1057.08   150.984 927.672 96.508  908.761 69.341  18.91113       118.8360 
1 1 1 -3  -14 2  o 591.414 65.305  448.665   91.693  448.665   91.693  0.0000    0.0000  591.414 65.305  ?       ?       0.000000       65.30518 
1 1 1 -3  -14 3  o 657.698 33.626  531.140   53.216  558.395   74.616  502.926   75.919  669.345 46.463  633.473 50.047  35.87152       68.28985 
1 1 1 -3  -14 4  f 453.750 25.098  251.411   27.387  253.863   38.022  248.767   39.482  453.541 34.995  448.423 36.793  5.117401       50.77729 
1 1 1 -3  -14 5  o 800.761 57.615  813.826   110.637 0.0000    0.0000  813.826   110.637 ?       ?       800.761 57.615  0.000000       57.61456 
1 1 1 -3  -14 6  o 612.783 21.394  456.805   31.602  463.886   44.312  449.475   45.083  615.265 29.921  605.292 30.954  9.972534       43.05154 
1 1 1 -3  -14 7  o 187.719 15.933  42.996    7.1525  51.591    8.8324  26.623    12.191  205.481 17.986  144.400 35.276  61.08118       39.59631 
1 1 1 -3  -14 8  o 608.725 25.980  452.379   38.093  426.046   66.751  465.097   46.389  582.914 47.853  615.684 31.311  -32.76990      57.18694 
1 1 1 -3  -14 9  o 255.378 23.634  79.992    14.406  79.992    14.406  0.0000    0.0000  255.378 23.634  ?       ?       0.000000       23.63417 
1 1 1 -3  -14 10 f 504.467 22.278  309.799   27.065  292.264   38.290  327.308   38.262  487.570 32.718  516.606 30.818  -29.03607      44.94727 
1 1 1 -3  -14 11 o 906.729 38.637  1012.73   84.385  789.275   110.646 1323.41   130.466 790.006 58.426  1028.08 52.741  -238.0746      78.70956 
1 1 1 -3  -14 12 o 818.267 41.107  826.427   80.946  0.0000    0.0000  826.427   80.946  ?       ?       818.267 41.107  0.000000       41.10693 
1 1 1 -3  -14 13 o 886.445 29.297  958.735   62.613  907.119   87.672  1012.47   89.450  857.197 42.497  906.407 40.983  -49.21063      59.03868 
1 1 1 -3  -14 14 o 852.962 29.525  887.676   60.708  855.769   91.513  912.753   81.129  831.290 45.775  861.509 39.108  -30.21881      60.20654 
1 1 1 -3  -14 15 o 518.878 32.009  329.842   39.902  329.842   39.902  0.0000    0.0000  518.878 32.009  ?       ?       0.000000       32.00914 
1 1 1 -3  -14 16 o 1092.71 54.793  1494.10   144.087 1494.10   144.087 0.0000    0.0000  1092.71 54.793  ?       ?       0.000000       54.79312 
1 1 1 -3  -14 17 o 924.608 32.853  1046.98   73.219  1221.08   110.502 910.712   97.759  991.744 46.279  855.539 47.517  136.2054       66.32975 
1 1 1 -3  -14 18 o 185.708 18.745  42.247    8.2892  38.016    9.8927  52.217    15.187  175.191 24.021  204.269 31.832  -29.07779      39.87904 
1 1 1 -3  -14 19 o 265.916 23.810  86.745    15.124  0.0000    0.0000  86.745    15.124  ?       ?       265.916 23.810  0.000000       23.80962 
1 1 1 -3  -14 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -14 21 o 355.006 40.492  158.324   34.084  158.324   34.084  0.0000    0.0000  355.006 40.492  ?       ?       0.000000       40.49169 
1 1 1 -3  -14 22 o 767.112 65.028  772.703   119.297 772.703   119.297 0.0000    0.0000  767.112 65.028  ?       ?       0.000000       65.02753 
1 1 1 -3  -14 23 f 142.233 20.918  25.165    6.9685  24.477    8.8921  26.261    11.218  138.915 27.488  143.017 33.140  -4.101181      43.05629 
1 1 1 -3  -14 24 o 196.249 18.635  47.318    8.7232  54.507    10.236  28.244    16.673  210.410 20.406  147.861 43.682  62.54924       48.21363 
1 1 1 -3  -14 25 o 337.077 39.913  145.649   31.851  0.0000    0.0000  145.649   31.851  ?       ?       337.077 39.913  0.000000       39.91282 
1 1 1 -3  -14 26 o 189.462 21.849  44.655    9.8109  50.882    12.031  32.297    16.950  201.445 25.295  155.643 43.454  45.80266       50.28038 
1 1 1 -3  -14 27 o 168.054 20.605  35.220    8.1853  36.995    11.083  33.090    12.141  170.146 27.949  159.227 32.680  10.91914       43.00171 
1 1 1 -3  -14 28 o 85.233  31.976  7.3050    8.9013  7.3050    8.9013  0.0000    0.0000  85.233  31.976  ?       ?       0.000000       31.97608 
1 1 1 -3  -14 29 o 137.735 29.636  25.007    9.5623  25.056    9.6529  22.433    69.962  137.793 29.879  171.443 77.828  -33.65012      83.36642 
1 1 1 -3  -14 30 o 88.837  31.058  9.4422    8.2047  2.8394    10.564  19.481    13.026  78.981  33.051  120.432 39.131  -41.45074      51.22112 
1 1 1 -3  -14 31 o 300.591 30.241  118.622   21.648  0.0000    0.0000  118.622   21.648  ?       ?       300.591 30.241  0.000000       30.24097 
1 1 1 -3  -14 32 o 202.903 22.228  52.731    10.711  47.094    14.946  58.682    15.357  184.268 34.872  208.522 31.485  -24.25420      46.98294 
1 1 1 -3  -14 33 o 259.262 21.473  86.157    13.320  75.403    19.878  94.921    17.944  229.973 37.063  266.691 28.301  -36.71848      46.63297 
1 1 1 -3  -14 34 o 150.088 37.190  33.401    13.407  33.401    13.407  0.0000    0.0000  150.088 37.190  ?       ?       0.000000       37.19036 
1 1 1 -3  -14 35 o 128.029 32.076  23.793    9.8930  21.872    12.302  27.309    16.643  119.483 37.954  128.869 44.277  -9.385155      58.31776 
1 1 1 -3  -14 36 o 144.381 30.637  29.903    10.348  29.726    12.901  30.222    17.330  138.355 37.633  132.960 45.194  5.395645       58.81134 
1 1 1 -3  -13 1  o 516.936 38.734  331.606   47.989  331.606   47.989  0.0000    0.0000  516.936 38.734  ?       ?       0.000000       38.73401 
1 1 1 -3  -13 2  o 522.421 22.415  332.763   28.206  353.117   39.520  311.631   40.268  535.899 30.674  502.473 33.384  33.42648       45.33630 
1 1 1 -3  -13 3  o 377.676 21.374  174.106   19.409  174.898   26.809  173.234   28.136  376.612 29.726  374.346 31.422  2.266052       43.25521 
1 1 1 -3  -13 4  o 207.613 27.068  53.586    13.245  0.0000    0.0000  53.586    13.245  ?       ?       207.613 27.068  0.000000       27.06814 
1 1 1 -3  -13 5  o 441.609 24.205  238.738   25.707  260.483   35.512  214.798   37.261  458.918 32.258  414.689 37.627  44.22955       49.56189 
1 1 1 -3  -13 6  o 1343.06 46.230  2270.00   149.676 2178.39   211.323 2362.22   212.027 1285.04 68.362  1342.76 65.604  -57.71484      94.74812 
1 1 1 -3  -13 7  o 1319.31 81.102  2372.26   257.073 2346.38   315.477 2423.41   443.504 1266.71 104.077 1154.09 163.770 112.6250       194.0424 
1 1 1 -3  -13 8  o 182.072 26.171  41.321    11.174  41.321    11.174  0.0000    0.0000  182.072 26.171  ?       ?       0.000000       26.17143 
1 1 1 -3  -13 9  o 131.300 18.226  21.326    5.6219  15.587    7.7739  27.619    8.1400  110.776 28.803  148.786 23.436  -38.01038      37.13277 
1 1 1 -3  -13 10 o 380.605 19.530  176.434   17.886  146.503   22.273  230.776   30.011  345.274 26.933  433.309 28.853  -88.03497      39.46980 
1 1 1 -3  -13 11 o 829.228 49.004  863.669   97.666  0.0000    0.0000  863.669   97.666  ?       ?       829.228 49.004  0.000000       49.00369 
1 1 1 -3  -13 12 o 556.186 24.073  377.171   32.247  347.389   44.255  410.886   47.086  530.854 34.721  577.784 33.905  -46.92993      48.52926 
1 1 1 -3  -13 13 o 763.175 30.615  712.690   56.294  679.300   79.586  746.122   79.637  739.381 44.795  776.021 42.671  -36.64032      61.86626 
1 1 1 -3  -13 14 o 318.844 17.247  123.509   13.227  99.525    20.038  142.029   17.608  284.161 29.644  341.414 21.471  -57.25272      36.60252 
1 1 1 -3  -13 15 o 405.354 37.550  203.116   36.330  203.116   36.330  0.0000    0.0000  405.354 37.550  ?       ?       0.000000       37.54992 
1 1 1 -3  -13 16 o 495.717 19.749  298.371   23.587  375.294   31.525  200.545   35.552  555.399 23.565  402.968 36.954  152.4314       43.82837 
1 1 1 -3  -13 17 o 1134.10 39.948  1582.89   109.207 1501.33   165.988 1645.15   145.012 1088.74 63.424  1148.32 52.445  -59.57715      82.29910 
1 1 1 -3  -13 18 o 371.739 27.146  169.221   24.194  0.0000    0.0000  169.221   24.194  ?       ?       371.739 27.146  0.000000       27.14552 
1 1 1 -3  -13 19 o 718.177 29.572  631.187   51.164  565.214   68.890  712.340   76.406  674.630 42.513  757.930 41.919  -83.29968      59.70437 
1 1 1 -3  -13 20 o 206.030 16.178  51.758    7.9826  43.685    10.449  63.074    12.371  188.013 23.534  226.547 22.934  -38.53386      32.86060 
1 1 1 -3  -13 21 f 227.204 21.192  63.312    11.490  63.312    11.490  0.0000    0.0000  227.204 21.192  ?       ?       0.000000       21.19184 
1 1 1 -3  -13 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -13 23 o 452.163 20.888  249.546   22.740  240.230   31.086  260.272   33.354  441.260 29.347  459.062 30.264  -17.80231      42.15599 
1 1 1 -3  -13 24 o 473.511 32.496  278.728   36.923  0.0000    0.0000  278.728   36.923  ?       ?       473.511 32.496  0.000000       32.49567 
1 1 1 -3  -13 25 o 401.229 24.422  198.394   23.545  204.355   35.716  193.811   31.312  401.905 37.232  393.123 33.304  8.781555       49.95417 
1 1 1 -3  -13 26 o 296.296 20.506  108.042   14.578  99.812    22.161  114.321   19.356  280.329 33.401  302.840 26.749  -22.51086      42.79182 
1 1 1 -3  -13 27 o 63.284  27.588  -1.1191   7.9238  -0.7863   9.4424  -1.9116   14.569  69.827  30.281  84.836  37.186  -15.00962      47.95588 
1 1 1 -3  -13 28 o 260.823 32.628  87.665    20.097  87.665    20.097  0.0000    0.0000  260.823 32.628  ?       ?       0.000000       32.62803 
1 1 1 -3  -13 29 o 214.749 24.339  58.356    12.396  57.632    15.694  59.558    20.213  210.036 31.956  208.428 41.627  1.608521       52.47894 
1 1 1 -3  -13 30 o 93.947  31.214  11.080    8.2697  8.6733    10.026  16.204    14.628  90.290  33.922  114.325 41.313  -24.03422      53.45541 
1 1 1 -3  -13 31 o 112.772 38.271  16.857    12.427  0.0000    0.0000  16.857    12.427  ?       ?       112.772 38.271  0.000000       38.27113 
1 1 1 -3  -13 32 o 75.314  29.674  5.0697    7.9331  6.1360    10.806  3.8229    11.684  84.927  34.240  82.637  34.682  2.290604       48.73626 
1 1 1 -3  -13 33 o 244.699 23.128  77.410    13.501  89.952    20.456  67.731    17.971  254.609 34.138  219.822 35.038  34.78699       48.91887 
1 1 1 -3  -13 34 o 268.989 25.535  95.687    16.384  95.687    16.384  0.0000    0.0000  268.989 25.535  ?       ?       0.000000       25.53499 
1 1 1 -3  -13 35 o 181.394 22.520  43.359    9.6503  53.622    11.368  16.890    18.257  200.919 23.905  110.018 44.453  90.90059       50.47308 
1 1 1 -3  -13 36 o 115.584 28.102  18.898    7.7646  21.403    8.9042  10.948    15.864  121.786 30.385  97.412  40.613  24.37344       50.72147 
1 1 1 -3  -12 1  o 531.286 27.511  346.891   35.167  349.904   49.164  343.734   50.324  529.022 38.763  523.679 40.110  5.342285       55.77968 
1 1 1 -3  -12 2  o 395.214 16.769  190.036   15.964  188.199   21.768  192.173   23.483  391.918 23.108  395.633 24.709  -3.714294      33.83085 
1 1 1 -3  -12 3  o 240.313 19.074  70.722    10.976  0.0000    0.0000  70.722    10.976  ?       ?       240.313 19.074  0.000000       19.07436 
1 1 1 -3  -12 4  o 229.239 15.732  64.099    8.6537  54.938    15.927  67.936    10.308  208.406 32.733  235.619 18.263  -27.21342      37.48359 
1 1 1 -3  -12 5  o 606.494 27.021  452.583   39.465  419.978   63.103  473.530   50.578  574.056 45.914  616.983 34.088  -42.92651      57.18474 
1 1 1 -3  -12 6  f 476.489 27.300  279.806   31.273  287.240   43.563  271.901   44.922  478.255 38.043  464.041 40.504  14.21432       55.56820 
1 1 1 -3  -12 7  o 333.105 19.887  135.668   15.921  135.668   15.921  0.0000    0.0000  333.105 19.887  ?       ?       0.000000       19.88746 
1 1 1 -3  -12 8  o 499.804 19.067  304.522   22.965  309.939   29.446  296.110   36.693  502.701 24.334  488.830 31.256  13.87070       39.61153 
1 1 1 -3  -12 9  o 386.578 25.244  183.700   23.431  144.814   32.181  227.574   34.182  338.214 40.197  427.717 33.367  -89.50342      52.24112 
1 1 1 -3  -12 10 o 428.380 35.354  228.764   36.239  0.0000    0.0000  228.764   36.239  ?       ?       428.380 35.354  0.000000       35.35441 
1 1 1 -3  -12 11 o 627.166 24.910  481.297   37.643  447.982   51.324  520.080   55.376  600.840 35.540  647.520 35.560  -46.67993      50.27555 
1 1 1 -3  -12 12 o 295.270 16.958  106.113   12.038  109.855   14.968  99.260    20.254  299.837 20.806  283.009 30.106  16.82837       36.59564 
1 1 1 -3  -12 13 o 412.969 18.963  207.441   18.856  198.038   23.397  224.865   31.850  402.515 24.188  427.340 31.084  -24.82556      39.38666 
1 1 1 -3  -12 14 f 664.324 35.927  543.609   57.407  543.609   57.407  0.0000    0.0000  664.324 35.927  ?       ?       0.000000       35.92722 
1 1 1 -3  -12 15 o 328.157 21.474  131.274   16.919  197.242   28.270  94.458    21.119  401.068 29.400  276.174 32.283  124.8940       43.66399 
1 1 1 -3  -12 16 o 1075.57 48.772  1436.76   126.314 1347.84   161.555 1576.60   202.605 1030.33 65.284  1104.74 76.436  -74.41150      100.5207 
1 1 1 -3  -12 17 o 668.877 39.169  551.026   62.974  0.0000    0.0000  551.026   62.974  ?       ?       668.877 39.169  0.000000       39.16863 
1 1 1 -3  -12 18 o 550.318 25.535  369.149   33.834  334.067   48.520  402.355   47.204  520.081 38.925  572.404 34.316  -52.32361      51.89161 
1 1 1 -3  -12 19 f 964.184 49.500  1160.65   114.840 1171.24   160.562 1149.57   164.318 952.811 70.295  941.707 72.841  11.10455       101.2286 
1 1 1 -3  -12 20 o 659.329 54.742  550.861   86.351  550.861   86.351  0.0000    0.0000  659.329 54.742  ?       ?       0.000000       54.74160 
1 1 1 -3  -12 21 o 98.451  31.932  11.537    8.6759  12.350    8.7320  -51.0488  76.639  101.020 31.962  168.106 78.160  -67.08640      84.44308 
1 1 1 -3  -12 22 o 635.179 34.261  498.432   52.345  479.658   65.832  530.705   86.313  618.291 44.398  643.406 56.127  -25.11523      71.56460 
1 1 1 -3  -12 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -12 24 o 574.000 45.244  418.484   62.191  323.069   116.107 456.874   73.647  454.374 107.529 595.441 51.745  -141.0669      119.3311 
1 1 1 -3  -12 25 o 455.913 25.008  255.949   27.420  252.141   44.202  258.330   34.960  444.879 41.638  455.201 32.016  -10.32214      52.52407 
1 1 1 -3  -12 26 o 116.079 28.489  17.355    7.9234  11.423    10.124  26.733    12.729  99.574  34.519  142.930 36.701  -43.35619      50.38378 
1 1 1 -3  -12 27 o 260.853 32.107  86.678    19.794  86.678    19.794  0.0000    0.0000  260.853 32.107  ?       ?       0.000000       32.10736 
1 1 1 -3  -12 28 o 193.806 21.464  46.888    9.8747  47.282    13.827  46.477    14.107  191.363 30.988  189.301 32.007  2.062027       44.55026 
1 1 1 -3  -12 29 o 366.637 21.740  167.407   19.157  126.913   30.155  194.809   24.806  306.611 41.826  392.862 26.305  -86.25171      49.41011 
1 1 1 -3  -12 30 o 192.418 41.070  51.430    18.498  0.0000    0.0000  51.430    18.498  ?       ?       192.418 41.070  0.000000       41.07013 
1 1 1 -3  -12 31 o 231.636 24.879  68.742    13.695  81.291    18.044  51.691    21.033  248.513 30.729  187.420 46.665  61.09317       55.87392 
1 1 1 -3  -12 32 f 225.870 19.473  64.291    10.515  69.544    12.321  50.209    20.174  233.589 22.112  182.813 45.807  50.77640       50.86454 
1 1 1 -3  -12 33 o 66.295  28.522  0.8207    8.2472  0.8207    8.2472  0.0000    0.0000  66.295  28.522  ?       ?       0.000000       28.52229 
1 1 1 -3  -12 34 o 265.095 18.275  89.011    11.625  93.085    14.909  82.694    18.565  267.248 23.342  243.891 32.325  23.35703       39.87163 
1 1 1 -3  -12 35 o 154.009 24.972  31.962    8.9673  39.471    11.859  21.935    13.703  167.525 30.443  119.072 40.190  48.45396       50.41825 
1 1 1 -3  -12 36 o 163.948 44.739  45.120    18.198  0.0000    0.0000  45.120    18.198  ?       ?       163.948 44.739  0.000000       44.73936 
1 1 1 -3  -11 1  o 390.016 16.539  185.173   15.538  194.274   21.420  175.066   22.573  398.135 22.375  377.181 24.929  20.95444       33.49767 
1 1 1 -3  -11 2  o 479.718 25.711  283.172   29.668  273.268   41.321  293.711   42.624  466.531 36.989  483.872 36.763  -17.34085      52.15093 
1 1 1 -3  -11 3  o 265.839 20.950  86.780    13.337  0.0000    0.0000  86.780    13.337  ?       ?       265.839 20.950  0.000000       20.95009 
1 1 1 -3  -11 4  o 588.471 35.770  433.046   50.578  397.411   84.397  453.017   63.181  542.032 65.844  596.583 44.180  -54.55084      79.29216 
1 1 1 -3  -11 5  o 238.748 14.691  69.442    8.4266  74.052    10.823  62.344    13.428  245.963 18.358  224.101 25.259  21.86211       31.22589 
1 1 1 -3  -11 6  o 520.319 30.514  335.656   38.163  335.656   38.163  0.0000    0.0000  520.319 30.514  ?       ?       0.000000       30.51437 
1 1 1 -3  -11 7  o 335.210 17.549  137.086   14.153  141.101   17.387  129.203   24.365  339.249 21.337  321.529 31.804  17.71982       38.29823 
1 1 1 -3  -11 8  o 302.700 14.414  111.442   10.503  88.939    14.206  138.576   15.600  268.892 22.078  336.684 19.272  -67.79175      29.30590 
1 1 1 -3  -11 9  o 609.755 36.676  465.494   53.741  0.0000    0.0000  465.494   53.741  ?       ?       609.755 36.676  0.000000       36.67606 
1 1 1 -3  -11 10 o 224.332 15.408  61.384    8.2941  52.479    12.928  67.613    10.812  205.078 26.749  234.839 19.239  -29.76143      32.94962 
1 1 1 -3  -11 11 o 477.213 18.441  277.466   21.206  293.698   29.423  259.921   30.590  489.124 24.999  459.172 27.724  29.95175       37.33040 
1 1 1 -3  -11 12 o 304.175 14.161  112.398   10.371  100.457   14.170  126.172   15.219  286.476 20.627  321.398 19.709  -34.92206      28.52909 
1 1 1 -3  -11 13 o 475.629 28.711  278.212   32.815  278.212   32.815  0.0000    0.0000  475.629 28.711  ?       ?       0.000000       28.71139 
1 1 1 -3  -11 14 o 464.447 20.110  262.553   22.496  292.920   30.680  227.241   33.084  489.284 26.066  429.202 32.162  60.08261       41.39853 
1 1 1 -3  -11 15 o 622.628 24.075  472.368   36.121  431.560   51.674  511.362   50.511  591.524 36.360  645.410 32.522  -53.88605      48.78227 
1 1 1 -3  -11 16 o 111.777 35.412  15.086    10.716  0.0000    0.0000  15.086    10.716  ?       ?       111.777 35.412  0.000000       35.41247 
1 1 1 -3  -11 17 o 510.139 22.913  316.628   28.148  247.343   40.555  381.027   39.098  447.531 37.891  558.429 29.101  -110.8986      47.77665 
1 1 1 -3  -11 18 o 467.288 26.524  266.521   29.800  246.245   37.647  300.542   48.766  447.211 35.151  492.575 41.390  -45.36349      54.30182 
1 1 1 -3  -11 19 o 336.491 24.508  138.403   19.773  124.336   26.430  156.286   29.799  316.677 35.162  355.456 35.186  -38.77905      49.74398 
1 1 1 -3  -11 20 o 356.861 33.473  157.410   28.502  157.410   28.502  0.0000    0.0000  356.861 33.473  ?       ?       0.000000       33.47262 
1 1 1 -3  -11 21 o 422.291 21.539  217.364   21.887  191.016   32.094  240.272   29.925  392.851 34.178  442.572 28.153  -49.72098      44.28052 
1 1 1 -3  -11 22 o 506.303 31.554  315.840   38.377  309.955   50.117  324.182   59.673  497.645 42.109  505.658 49.515  -8.012512      64.99933 
1 1 1 -3  -11 23 o 559.605 49.159  398.029   65.741  0.0000    0.0000  398.029   65.741  ?       ?       559.605 49.159  0.000000       49.15906 
1 1 1 -3  -11 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -11 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -11 26 o 320.032 33.596  129.407   25.571  129.407   25.571  0.0000    0.0000  320.032 33.596  ?       ?       0.000000       33.59591 
1 1 1 -3  -11 27 o 405.505 26.959  205.005   26.242  187.670   35.081  227.028   39.542  381.621 38.608  419.418 39.516  -37.79666      55.24571 
1 1 1 -3  -11 28 o 210.454 22.352  55.306    11.183  48.997    13.935  66.723    18.744  195.132 30.585  226.169 35.496  -31.03693      46.85480 
1 1 1 -3  -11 29 o 473.071 39.607  296.516   44.821  0.0000    0.0000  296.516   44.821  ?       ?       473.071 39.607  0.000000       39.60735 
1 1 1 -3  -11 30 o 104.373 25.975  14.286    6.5191  13.958    7.8666  15.005    11.648  103.033 29.886  108.619 37.049  -5.586136      47.60002 
1 1 1 -3  -11 31 f 171.831 22.972  37.745    9.2913  27.204    12.811  49.443    13.495  139.796 37.278  193.691 29.815  -53.89502      47.73421 
1 1 1 -3  -11 32 o 61.631  27.416  -1.9017   8.2032  -1.9017   8.2032  0.0000    0.0000  61.631  27.416  ?       ?       0.000000       27.41621 
1 1 1 -3  -11 33 o 291.955 19.154  107.685   13.426  110.284   15.732  100.720   25.756  293.105 22.402  261.591 42.220  31.51401       47.79573 
1 1 1 -3  -11 34 o 68.959  27.008  4.5064    6.5383  1.4025    7.4664  14.716    13.541  64.339  27.396  104.775 39.411  -40.43639      47.99775 
1 1 1 -3  -11 35 o 196.286 42.585  60.696    19.599  0.0000    0.0000  60.696    19.599  ?       ?       196.286 42.585  0.000000       42.58512 
1 1 1 -3  -11 36 o 126.093 24.922  21.747    7.3177  29.838    9.1200  7.1231    12.261  147.069 26.668  86.065  35.779  61.00388       44.62402 
1 1 1 -3  -10 1  o 520.118 21.897  330.935   27.435  307.199   43.772  346.292   35.209  495.086 36.887  530.023 27.610  -34.93704      46.07571 
1 1 1 -3  -10 2  o 228.883 16.427  63.968    9.0171  0.0000    0.0000  63.968    9.0171  ?       ?       228.883 16.427  0.000000       16.42746 
1 1 1 -3  -10 3  o 184.536 11.910  41.415    5.2779  46.589    6.6541  32.637    8.6669  195.482 14.196  161.908 22.803  33.57344       26.86105 
1 1 1 -3  -10 4  o 596.381 30.509  439.703   43.781  438.091   61.366  441.373   62.480  588.207 43.521  589.997 44.185  -1.790161      62.01960 
1 1 1 -3  -10 5  o 585.845 30.504  424.355   42.995  424.355   42.995  0.0000    0.0000  585.845 30.504  ?       ?       0.000000       30.50358 
1 1 1 -3  -10 6  o 778.463 30.535  748.871   57.275  760.487   80.851  737.169   81.149  775.460 43.359  762.721 44.260  12.73840       61.95894 
1 1 1 -3  -10 7  o 197.348 14.183  47.483    6.7122  48.197    8.1782  46.010    11.749  198.368 17.248  192.000 26.016  6.367783       31.21421 
1 1 1 -3  -10 8  o 221.312 13.334  59.597    7.0915  55.295    10.160  63.684    9.9027  212.045 20.087  228.056 18.135  -16.01160      27.06192 
1 1 1 -3  -10 9  o 537.784 31.945  359.362   41.289  0.0000    0.0000  359.362   41.289  ?       ?       537.784 31.945  0.000000       31.94507 
1 1 1 -3  -10 10 o 324.266 14.881  127.928   11.619  134.102   15.932  120.913   16.981  330.981 20.031  313.621 22.579  17.35953       30.18374 
1 1 1 -3  -10 11 o 340.702 15.810  141.305   12.969  123.659   18.378  158.810   18.304  316.837 24.209  360.078 21.149  -43.24081      32.14584 
1 1 1 -3  -10 12 o 260.602 19.768  83.215    12.345  83.215    12.345  0.0000    0.0000  260.602 19.768  ?       ?       0.000000       19.76850 
1 1 1 -3  -10 13 o 59.141  22.729  2.8543    4.5640  4.3254    6.1096  0.9968    6.8651  69.833  26.427  63.809  26.669  6.024490       37.54481 
1 1 1 -3  -10 14 o 305.773 17.686  113.888   13.000  82.456    20.747  134.208   16.681  256.442 34.376  331.448 20.954  -75.00607      40.25873 
1 1 1 -3  -10 15 o 587.863 48.190  434.763   67.793  0.0000    0.0000  434.763   67.793  ?       ?       587.863 48.190  0.000000       48.18974 
1 1 1 -3  -10 16 o 534.502 27.155  349.081   34.926  311.723   52.675  378.391   46.657  500.027 44.085  554.366 35.040  -54.33847      56.31463 
1 1 1 -3  -10 17 o 328.602 15.731  131.017   12.443  126.602   16.653  136.598   18.723  322.274 21.527  334.537 23.329  -12.26242      31.74337 
1 1 1 -3  -10 18 o 1095.85 40.826  1478.57   107.823 1381.88   149.807 1582.50   155.310 1047.92 59.458  1123.10 57.471  -75.17737      82.69277 
1 1 1 -3  -10 19 o 682.330 42.500  576.100   69.663  576.100   69.663  0.0000    0.0000  682.330 42.500  ?       ?       0.000000       42.49977 
1 1 1 -3  -10 20 o 318.714 15.675  123.313   12.025  107.679   16.230  142.339   17.904  296.783 22.826  341.625 21.822  -44.84146      31.57907 
1 1 1 -3  -10 21 o 171.006 15.620  35.721    6.3774  34.022    8.4132  38.017    9.7780  165.950 21.504  175.173 23.731  -9.222824      32.02462 
1 1 1 -3  -10 22 o 213.765 31.939  57.260    15.978  0.0000    0.0000  57.260    15.978  ?       ?       213.765 31.939  0.000000       31.93918 
1 1 1 -3  -10 23 o 810.367 33.974  811.065   66.320  845.505   85.842  760.069   104.456 821.586 43.432  769.146 56.650  52.43909       71.38362 
1 1 1 -3  -10 24 o 452.660 27.341  252.158   29.739  255.362   38.671  247.521   46.525  452.536 35.685  441.766 44.217  10.76965       56.81992 
1 1 1 -3  -10 25 o 289.615 67.059  116.516   45.962  116.516   45.962  0.0000    0.0000  289.615 67.059  ?       ?       0.000000       67.05878 
1 1 1 -3  -10 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -10 27 o 240.021 20.659  71.188    11.855  64.115    16.190  79.364    17.407  224.568 30.663  250.738 29.308  -26.17033      42.41606 
1 1 1 -3  -10 28 o 325.977 30.157  134.740   23.464  0.0000    0.0000  134.740   23.464  ?       ?       325.977 30.157  0.000000       30.15689 
1 1 1 -3  -10 29 f 128.502 25.206  21.313    7.5404  21.489    8.9584  20.885    13.966  127.835 29.609  125.790 40.489  2.044220       50.16079 
1 1 1 -3  -10 30 o 274.741 23.431  95.193    15.394  80.907    20.115  115.384   23.913  246.978 34.691  295.971 34.088  -48.99382      48.63602 
1 1 1 -3  -10 31 o 145.742 27.721  27.994    9.3973  27.994    9.3973  0.0000    0.0000  145.742 27.721  ?       ?       0.000000       27.72056 
1 1 1 -3  -10 32 o 99.196  23.632  12.985    5.5785  11.158    6.0154  24.207    14.910  91.796  25.979  129.837 41.840  -38.04118      49.24947 
1 1 1 -3  -10 33 o 192.419 15.972  46.308    7.3527  44.837    8.8383  49.614    13.250  187.583 19.815  191.633 29.593  -4.049393      35.61401 
1 1 1 -3  -10 34 o 290.166 28.870  113.755   19.956  0.0000    0.0000  113.755   19.956  ?       ?       290.166 28.870  0.000000       28.86985 
1 1 1 -3  -10 35 o 213.360 23.603  60.253    11.955  66.308    14.976  49.618    19.848  219.255 29.003  171.946 46.641  47.30939       54.92374 
1 1 1 -3  -10 36 o 121.745 26.439  20.583    7.5480  17.603    8.8266  28.691    14.560  109.841 31.595  133.091 41.150  -23.25045      51.88081 
1 1 1 -3  -9  1  o 344.039 20.641  144.626   17.066  0.0000    0.0000  144.626   17.066  ?       ?       344.039 20.641  0.000000       20.64119 
1 1 1 -3  -9  2  o 142.624 13.648  24.867    4.6421  22.984    6.6801  26.626    6.4556  135.846 21.049  146.870 18.624  -11.02431      28.10547 
1 1 1 -3  -9  3  o 271.930 14.341  89.857    9.3815  88.750    15.798  90.461    11.660  268.511 24.645  272.353 17.832  -3.841766      30.41903 
1 1 1 -3  -9  4  o 455.083 23.075  253.142   25.269  253.142   25.269  0.0000    0.0000  455.083 23.075  ?       ?       0.000000       23.07488 
1 1 1 -3  -9  5  o 364.666 26.301  163.454   22.999  166.612   26.651  154.237   45.524  367.116 30.340  343.251 56.928  23.86478       64.50808 
1 1 1 -3  -9  6  o 326.972 12.920  129.677   10.179  119.802   14.080  140.488   14.733  313.415 18.693  339.597 18.035  -26.18259      25.97474 
1 1 1 -3  -9  7  o 126.920 19.777  20.056    5.8627  15.449    7.7140  26.357    9.0207  110.178 28.714  144.475 26.850  -34.29755      39.31186 
1 1 1 -3  -9  8  o 398.229 25.444  194.912   24.334  0.0000    0.0000  194.912   24.334  ?       ?       398.229 25.444  0.000000       25.44370 
1 1 1 -3  -9  9  o 605.821 21.097  448.318   30.809  408.164   43.081  490.353   44.078  573.995 31.205  630.339 29.042  -56.34436      42.62917 
1 1 1 -3  -9  10 o 524.243 19.602  335.416   24.766  320.283   38.197  346.391   32.529  507.982 31.298  530.789 25.459  -22.80716      40.34525 
1 1 1 -3  -9  11 o 176.879 25.422  39.145    10.544  39.145    10.544  0.0000    0.0000  176.879 25.422  ?       ?       0.000000       25.42214 
1 1 1 -3  -9  12 o 223.536 18.610  61.261    9.9523  90.834    13.870  29.877    14.288  271.938 21.297  151.583 38.864  120.3548       44.31678 
1 1 1 -3  -9  13 o 243.479 13.250  72.072    7.7590  66.364    10.595  78.673    11.395  232.708 19.024  253.551 18.747  -20.84280      26.70890 
1 1 1 -3  -9  14 o 245.413 29.680  75.052    17.228  0.0000    0.0000  75.052    17.228  ?       ?       245.413 29.680  0.000000       29.68045 
1 1 1 -3  -9  15 o 417.276 22.177  212.557   22.261  193.975   43.824  219.018   25.843  390.809 47.417  422.853 25.433  -32.04459      53.80724 
1 1 1 -3  -9  16 o 269.531 16.202  88.337    10.494  86.734    12.465  92.238    19.445  266.627 19.500  273.098 29.986  -6.470917      35.76846 
1 1 1 -3  -9  17 o 772.210 37.644  733.969   69.969  686.907   108.053 767.953   91.819  735.315 61.428  784.896 48.695  -49.58142      78.38750 
1 1 1 -3  -9  18 o 525.172 41.679  341.463   52.411  341.463   52.411  0.0000    0.0000  525.172 41.679  ?       ?       0.000000       41.67905 
1 1 1 -3  -9  19 o 81.968  22.499  8.4121    4.5868  1.4354    6.0618  17.757    7.0155  61.629  25.344  118.628 25.270  -56.99910      35.78969 
1 1 1 -3  -9  20 o 839.345 32.171  862.991   65.069  801.274   99.839  908.565   85.794  799.372 52.016  857.106 41.585  -57.73444      66.59582 
1 1 1 -3  -9  21 o 640.002 41.991  509.256   64.522  0.0000    0.0000  509.256   64.522  ?       ?       640.002 41.991  0.000000       41.99062 
1 1 1 -3  -9  22 o 143.514 22.012  25.625    7.3838  24.289    9.5145  27.646    11.708  138.328 29.397  147.125 33.689  -8.796753      44.71205 
1 1 1 -3  -9  23 o 261.732 22.072  84.004    13.817  78.834    18.664  90.272    20.552  251.450 31.430  269.101 32.278  -17.65125      45.05204 
1 1 1 -3  -9  24 o 255.621 20.042  80.016    12.270  80.016    12.270  0.0000    0.0000  255.621 20.042  ?       ?       0.000000       20.04176 
1 1 1 -3  -9  25 f 98.438  24.730  12.335    5.8689  12.484    5.9119  2.1896    48.740  99.023  24.789  157.026 68.439  -58.00260      72.78970 
1 1 1 -3  -9  26 o 97.110  24.059  12.040    5.6113  12.379    6.1640  10.402    13.559  98.451  25.672  103.993 39.366  -5.542160      46.99710 
1 1 1 -3  -9  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -9  28 o 211.102 21.548  55.494    10.828  57.614    13.087  50.892    19.281  213.729 25.889  194.146 42.332  19.58328       49.62126 
1 1 1 -3  -9  29 o 410.081 27.897  213.008   27.454  222.888   36.077  199.415   42.317  412.709 36.587  380.967 47.006  31.74112       59.56602 
1 1 1 -3  -9  30 o 92.082  25.828  11.028    5.9731  13.987    6.4725  -5.9592   15.508  103.291 25.983  80.814  36.669  22.47688       44.94095 
1 1 1 -3  -9  31 o 275.291 29.093  98.674    19.043  95.925    20.488  116.133   51.628  269.288 32.148  244.693 77.754  24.59445       84.13821 
1 1 1 -3  -9  32 o 235.139 23.757  71.011    13.302  71.311    16.959  70.531    21.444  230.807 31.235  221.570 41.616  9.236954       52.03382 
1 1 1 -3  -9  33 o 122.220 43.580  21.731    16.217  0.0000    0.0000  21.731    16.217  ?       ?       122.220 43.580  0.000000       43.57972 
1 1 1 -3  -9  34 o 159.893 16.769  32.342    6.3770  38.107    7.5208  17.593    12.029  172.971 18.286  110.544 37.652  62.42700       41.85763 
1 1 1 -3  -9  35 o 153.821 17.065  30.184    6.2307  28.311    7.2822  35.302    12.037  146.869 21.146  156.166 32.963  -9.296661      39.16283 
1 1 1 -3  -9  36 o 106.552 29.944  16.316    8.0206  16.316    8.0206  0.0000    0.0000  106.552 29.944  ?       ?       0.000000       29.94382 
1 1 1 -3  -8  1  o 633.009 28.476  491.249   43.407  493.251   69.675  489.979   55.491  626.440 46.399  629.012 36.701  -2.572144      59.15927 
1 1 1 -3  -8  2  o 126.230 14.407  19.548    4.3121  19.346    5.8899  19.780    6.3305  124.612 20.274  125.792 21.624  -1.180428      29.64215 
1 1 1 -3  -8  3  o 351.470 23.005  151.009   19.413  149.936   24.516  152.811   31.787  348.842 29.383  349.777 38.266  -0.9351196     48.24593 
1 1 1 -3  -8  4  o 160.828 13.695  31.541    5.2668  31.541    5.2668  0.0000    0.0000  160.828 13.695  ?       ?       0.000000       13.69472 
1 1 1 -3  -8  5  o 267.882 18.273  87.493    11.747  89.603    16.330  85.231    16.911  269.886 25.360  262.822 27.038  7.064484       37.06961 
1 1 1 -3  -8  6  o 419.277 16.873  213.562   17.045  172.228   23.598  258.650   24.646  374.667 26.255  460.454 22.237  -85.78656      34.40623 
1 1 1 -3  -8  7  o 555.174 24.930  376.892   33.329  0.0000    0.0000  376.892   33.329  ?       ?       555.174 24.930  0.000000       24.93019 
1 1 1 -3  -8  8  o 362.813 21.402  160.826   18.663  153.406   26.057  168.643   26.743  351.998 30.978  369.393 30.253  -17.39514      43.29960 
1 1 1 -3  -8  9  o 295.348 15.508  106.112   11.019  99.356    13.498  119.611   19.081  285.075 19.734  311.660 25.584  -26.58530      32.31035 
1 1 1 -3  -8  10 o 476.702 27.195  279.913   31.169  279.913   31.169  0.0000    0.0000  476.702 27.195  ?       ?       0.000000       27.19535 
1 1 1 -3  -8  11 o 360.092 19.461  158.467   16.855  237.414   26.008  101.293   22.133  439.478 24.611  284.094 32.875  155.3835       41.06673 
1 1 1 -3  -8  12 o 377.283 23.571  175.003   21.363  203.667   29.565  143.690   30.902  404.736 30.481  336.430 38.753  68.30569       49.30387 
1 1 1 -3  -8  13 f 264.717 16.403  85.483    10.432  91.969    16.926  81.511    13.246  272.523 26.042  257.492 21.505  15.03116       33.77374 
1 1 1 -3  -8  14 o 614.424 37.253  471.590   55.001  0.0000    0.0000  471.590   55.001  ?       ?       614.424 37.253  0.000000       37.25320 
1 1 1 -3  -8  15 o 255.559 15.667  79.498    9.6196  81.193    11.759  76.067    16.726  257.777 19.029  247.570 28.505  10.20717       34.27268 
1 1 1 -3  -8  16 o 467.988 18.856  266.246   21.260  250.234   29.681  283.118   30.467  451.910 27.333  481.033 26.335  -29.12299      37.95541 
1 1 1 -3  -8  17 o 277.479 19.583  93.855    13.035  93.855    13.035  0.0000    0.0000  277.479 19.583  ?       ?       0.000000       19.58323 
1 1 1 -3  -8  18 o 75.670  20.031  7.1906    3.7163  7.0187    4.2394  7.7611    7.7224  75.350  21.963  85.308  30.107  -9.958702      37.26683 
1 1 1 -3  -8  19 o 421.383 21.627  216.043   21.928  216.737   27.781  214.898   35.714  421.047 27.480  417.425 35.784  3.621826       45.11799 
1 1 1 -3  -8  20 o 513.422 37.526  325.499   46.194  0.0000    0.0000  325.499   46.194  ?       ?       513.422 37.526  0.000000       37.52635 
1 1 1 -3  -8  21 o 333.262 18.122  135.096   14.525  131.457   17.567  142.960   25.826  328.081 22.312  340.239 31.809  -12.15778      38.85414 
1 1 1 -3  -8  22 o 322.974 24.204  127.804   18.735  127.258   25.115  128.489   28.132  320.284 32.949  320.735 37.009  -0.4510803     49.55130 
1 1 1 -3  -8  23 o 277.490 22.672  94.420    15.056  77.618    19.621  118.481   23.480  248.967 33.493  308.896 31.946  -59.92902      46.28494 
1 1 1 -3  -8  24 o 316.776 30.628  124.575   23.132  124.575   23.132  0.0000    0.0000  316.776 30.628  ?       ?       0.000000       30.62800 
1 1 1 -3  -8  25 o 127.791 23.202  20.573    6.8946  23.919    8.1607  12.230    12.887  137.549 25.514  107.118 38.768  30.43131       46.41003 
1 1 1 -3  -8  26 o 260.434 19.771  83.332    12.338  73.627    18.022  91.894    16.928  241.348 31.695  271.859 26.112  -30.51086      41.06591 
1 1 1 -3  -8  27 o 429.390 36.409  235.350   37.388  0.0000    0.0000  235.350   37.388  ?       ?       429.390 36.409  0.000000       36.40902 
1 1 1 -3  -8  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -8  29 o 212.221 15.688  55.438    7.9811  59.828    9.2002  42.088    16.044  220.011 17.464  176.213 38.768  43.79749       42.51986 
1 1 1 -3  -8  30 o 247.770 19.726  76.565    11.703  76.565    11.703  0.0000    0.0000  247.770 19.726  ?       ?       0.000000       19.72648 
1 1 1 -3  -8  31 o 215.971 21.624  59.001    11.124  55.625    13.659  65.649    19.167  206.466 28.134  218.570 37.684  -12.10338      47.02738 
1 1 1 -3  -8  32 o 45.952  20.715  -2.1128   4.8546  -0.8368   5.1567  -12.0570  14.396  50.355  22.096  69.815  32.911  -19.46027      39.64025 
1 1 1 -3  -8  33 o 159.321 34.719  36.011    12.976  187.402   58.782  28.256    13.304  286.783 81.228  138.601 38.425  148.1820       89.85804 
1 1 1 -3  -8  34 o 258.509 24.009  87.602    14.813  90.542    19.955  83.994    22.106  254.003 33.346  237.751 39.927  16.25195       52.02087 
1 1 1 -3  -8  35 o 237.615 24.737  75.355    13.983  78.610    17.622  69.819    22.978  235.831 31.757  204.209 47.506  31.62259       57.14279 
1 1 1 -3  -7  1  o 126.024 11.566  19.370    3.4799  23.579    6.8814  17.923    4.0336  137.710 21.392  120.868 14.087  16.84274       25.61374 
1 1 1 -3  -7  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -7  3  o 277.667 15.090  93.642    10.077  93.642    10.077  0.0000    0.0000  277.667 15.090  ?       ?       0.000000       15.08968 
1 1 1 -3  -7  4  o 329.266 14.840  131.547   11.767  147.634   17.156  117.258   16.169  348.080 20.507  309.878 21.751  38.20184       29.89362 
1 1 1 -3  -7  5  o 616.987 26.904  465.217   39.979  416.558   56.162  515.201   56.922  579.276 40.412  646.029 36.646  -66.75330      54.55362 
1 1 1 -3  -7  6  o 239.809 17.062  70.072    9.8137  0.0000    0.0000  70.072    9.8137  ?       ?       239.809 17.062  0.000000       17.06205 
1 1 1 -3  -7  7  o 55.485  15.574  3.8323    2.1711  4.0894    2.5998  3.2398    3.9465  57.782  17.294  58.093  21.386  -0.3101768     27.50355 
1 1 1 -3  -7  8  o 690.192 24.484  581.599   40.732  555.547   53.207  618.483   63.309  671.475 32.922  706.595 37.244  -35.12006      49.70858 
1 1 1 -3  -7  9  o 470.998 22.228  270.842   25.204  250.219   34.036  295.880   37.503  450.085 31.523  489.473 31.910  -39.38748      44.85489 
1 1 1 -3  -7  10 o 339.139 31.771  142.925   25.710  142.925   25.710  0.0000    0.0000  339.139 31.771  ?       ?       0.000000       31.77077 
1 1 1 -3  -7  11 o 665.861 25.867  544.674   41.503  610.884   53.318  442.875   66.113  702.301 31.527  588.617 46.911  113.6844       56.52102 
1 1 1 -3  -7  12 o 643.807 27.280  510.799   42.305  494.700   60.904  525.809   58.809  625.903 40.523  647.187 37.803  -21.28320      55.41825 
1 1 1 -3  -7  13 o 316.653 20.817  122.910   15.826  0.0000    0.0000  122.910   15.826  ?       ?       316.653 20.817  0.000000       20.81730 
1 1 1 -3  -7  14 o 403.551 19.252  198.772   18.703  199.876   24.479  197.224   28.987  403.076 25.283  398.745 30.339  4.331207       39.49285 
1 1 1 -3  -7  15 o 742.776 30.814  679.977   55.136  663.259   76.827  697.732   79.174  725.849 44.049  744.390 44.256  -18.54010      62.44096 
1 1 1 -3  -7  16 o 343.508 23.029  144.290   18.988  144.290   18.988  0.0000    0.0000  343.508 23.029  ?       ?       0.000000       23.02876 
1 1 1 -3  -7  17 o 394.165 17.042  188.610   16.179  188.789   22.973  188.435   22.790  393.206 24.319  392.868 24.144  0.3377686      34.26885 
1 1 1 -3  -7  18 o 95.635  15.314  11.346    3.4166  15.794    4.3813  4.4439    5.4575  113.024 16.547  68.190  25.142  44.83409       30.09798 
1 1 1 -3  -7  19 o 873.898 49.901  950.675   104.843 0.0000    0.0000  950.675   104.843 ?       ?       873.898 49.901  0.000000       49.90071 
1 1 1 -3  -7  20 o 573.053 32.516  402.896   44.801  393.975   117.949 404.400   48.431  536.560 94.504  573.348 35.157  -36.78839      100.8316 
1 1 1 -3  -7  21 o 543.261 27.974  361.184   36.566  369.967   61.702  356.430   45.396  542.991 47.547  537.545 35.173  5.446167       59.14314 
1 1 1 -3  -7  22 o 592.390 34.382  433.061   48.961  423.342   70.617  442.057   67.943  578.155 51.119  592.548 47.902  -14.39282      70.05513 
1 1 1 -3  -7  23 o 499.917 48.553  317.082   57.863  317.082   57.863  0.0000    0.0000  499.917 48.553  ?       ?       0.000000       48.55325 
1 1 1 -3  -7  24 o 445.236 26.265  243.547   28.107  246.431   41.874  241.182   37.920  443.050 39.564  439.708 36.037  3.342102       53.51558 
1 1 1 -3  -7  25 o 152.423 19.032  28.726    6.8513  35.750    9.4123  20.810    9.9921  169.339 23.668  127.221 32.438  42.11819       40.15482 
1 1 1 -3  -7  26 o 432.699 33.712  235.386   34.939  0.0000    0.0000  235.386   34.939  ?       ?       432.699 33.712  0.000000       33.71228 
1 1 1 -3  -7  27 o 423.268 22.510  221.131   22.920  220.374   28.524  222.512   38.504  419.879 28.304  415.782 38.806  4.097534       48.03148 
1 1 1 -3  -7  28 o 304.730 23.001  115.539   16.797  119.965   23.079  110.554   24.494  306.579 31.635  292.207 35.444  14.37256       47.50804 
1 1 1 -3  -7  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -7  30 o 61.505  24.256  2.9079    5.3051  0.3041    5.9202  13.522    11.953  57.068  24.350  105.218 37.425  -48.15040      44.64947 
1 1 1 -3  -7  31 o 426.230 27.854  234.510   28.505  227.678   41.615  240.550   39.126  401.885 43.588  418.888 39.142  -17.00262      58.58331 
1 1 1 -3  -7  32 o 211.465 39.312  63.603    19.331  0.0000    0.0000  63.603    19.331  ?       ?       211.465 39.312  0.000000       39.31185 
1 1 1 -3  -7  33 o 151.958 16.395  29.087    5.9197  29.102    6.4347  29.006    15.101  151.381 17.956  138.294 41.743  13.08682       45.44157 
1 1 1 -3  -7  34 o 139.382 22.779  25.645    7.4007  26.587    9.0907  23.792    12.744  139.100 28.040  125.759 38.428  13.34074       47.57009 
1 1 1 -3  -7  35 o 91.452  27.552  11.606    6.5828  11.606    6.5828  0.0000    0.0000  91.452  27.552  ?       ?       0.000000       27.55156 
1 1 1 -3  -6  1  o 488.170 16.449  289.018   19.358  291.054   27.259  286.946   27.496  488.772 23.166  485.230 23.542  3.542450       33.02853 
1 1 1 -3  -6  2  o 125.875 19.884  19.687    5.8423  19.687    5.8423  0.0000    0.0000  125.875 19.884  ?       ?       0.000000       19.88437 
1 1 1 -3  -6  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -6  4  o 334.414 16.060  135.762   12.928  110.296   16.377  177.882   21.062  300.415 22.749  381.881 22.951  -81.46643      32.31509 
1 1 1 -3  -6  5  o 419.876 36.374  218.122   36.508  0.0000    0.0000  218.122   36.508  ?       ?       419.876 36.374  0.000000       36.37360 
1 1 1 -3  -6  6  o 73.753  12.953  6.7742    2.2223  5.4942    3.5830  7.5745    2.8330  67.106  20.350  77.704  15.644  -10.59720      25.66806 
1 1 1 -3  -6  7  o 294.663 12.131  105.212   8.6112  98.684    12.008  112.124   12.356  284.747 17.553  303.670 16.920  -18.92346      24.38026 
1 1 1 -3  -6  8  o 649.565 26.817  515.905   41.964  495.192   58.809  537.393   59.899  632.008 38.728  658.875 37.815  -26.86700      54.12813 
1 1 1 -3  -6  9  o 241.051 16.607  70.802    9.6057  70.802    9.6057  0.0000    0.0000  241.051 16.607  ?       ?       0.000000       16.60742 
1 1 1 -3  -6  10 o 329.427 17.174  132.100   13.611  165.298   20.782  107.163   18.012  367.345 23.558  295.031 25.539  72.31451       34.74500 
1 1 1 -3  -6  11 f 280.128 15.442  95.515    10.403  95.033    17.400  95.783    12.978  277.256 26.310  279.870 19.326  -2.614380      32.64534 
1 1 1 -3  -6  12 o 485.751 38.893  297.366   45.230  0.0000    0.0000  297.366   45.230  ?       ?       485.751 38.893  0.000000       38.89340 
1 1 1 -3  -6  13 o 606.864 31.854  457.663   46.506  408.238   65.843  506.867   65.697  562.201 49.000  631.177 43.377  -68.97528      65.44149 
1 1 1 -3  -6  14 o 395.305 25.234  192.344   23.956  192.286   34.364  192.398   33.414  391.049 36.834  391.618 35.735  -0.5698242     51.31964 
1 1 1 -3  -6  15 o 334.675 37.397  140.731   29.700  140.731   29.700  0.0000    0.0000  334.675 37.397  ?       ?       0.000000       37.39711 
1 1 1 -3  -6  16 o 274.008 23.497  92.115    15.394  86.229    17.565  111.613   31.968  264.139 27.968  295.689 46.299  -31.55014      54.09121 
1 1 1 -3  -6  17 o 420.423 20.190  215.015   20.433  210.808   36.579  216.922   24.634  412.537 37.124  421.566 24.308  -9.029053      44.37392 
1 1 1 -3  -6  18 o 796.054 33.587  776.221   64.405  746.244   97.562  799.375   85.743  772.401 52.633  803.558 44.370  -31.15680      68.84020 
1 1 1 -3  -6  19 o 710.445 42.964  624.080   73.347  0.0000    0.0000  624.080   73.347  ?       ?       710.445 42.964  0.000000       42.96397 
1 1 1 -3  -6  20 o 339.762 24.724  141.139   20.141  142.746   29.036  139.648   27.962  339.330 35.992  335.828 35.002  3.502045       50.20485 
1 1 1 -3  -6  21 o 426.815 25.818  222.798   26.480  219.498   37.267  226.163   37.631  420.749 37.067  427.201 36.846  -6.451385      52.26449 
1 1 1 -3  -6  22 o 334.301 32.683  138.475   26.041  138.475   26.041  0.0000    0.0000  334.301 32.683  ?       ?       0.000000       32.68320 
1 1 1 -3  -6  23 o 176.242 19.491  38.205    8.1548  36.920    10.539  40.120    12.873  171.927 26.220  178.306 31.031  -6.379211      40.62516 
1 1 1 -3  -6  24 o 858.079 37.096  916.232   76.666  932.784   124.313 906.073   97.393  844.295 61.407  844.901 47.943  -0.6054077     77.90659 
1 1 1 -3  -6  25 o 530.881 29.253  348.676   37.347  0.0000    0.0000  348.676   37.347  ?       ?       530.881 29.253  0.000000       29.25272 
1 1 1 -3  -6  26 o 265.300 17.007  86.101    10.836  85.585    12.953  87.306    19.776  263.712 20.506  262.935 31.799  0.7774048      37.83732 
1 1 1 -3  -6  27 o 272.547 22.229  92.006    14.499  99.727    20.128  83.678    20.905  280.935 30.147  255.165 34.844  25.77005       46.07529 
1 1 1 -3  -6  28 f 280.437 31.616  100.670   21.033  100.670   21.033  0.0000    0.0000  280.437 31.616  ?       ?       0.000000       31.61600 
1 1 1 -3  -6  29 o 326.626 22.994  133.563   18.016  122.572   27.119  142.247   24.104  303.869 37.781  332.829 30.330  -28.96011      48.44883 
1 1 1 -3  -6  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -6  31 o 183.821 32.631  45.535    13.951  0.0000    0.0000  45.535    13.951  ?       ?       183.821 32.631  0.000000       32.63073 
1 1 1 -3  -6  32 o 50.180  20.152  1.6715    3.7271  3.6939    4.0603  -9.1550   9.3946  59.140  21.706  55.908  26.425  3.232533       34.19661 
1 1 1 -3  -6  33 o 55.385  22.258  2.1912    4.5502  1.3411    5.4658  4.1104    8.2125  56.775  23.767  72.945  29.690  -16.17068      38.03084 
1 1 1 -3  -6  34 o 57.676  24.010  1.6883    5.5322  1.6883    5.5322  0.0000    0.0000  57.676  24.010  ?       ?       0.000000       24.00990 
1 1 1 -3  -6  35 o 169.454 19.396  37.160    7.7923  42.295    10.524  30.928    11.594  176.947 25.359  144.995 33.754  31.95149       42.21824 
1 1 1 -3  -5  1  o 546.033 27.266  364.250   35.830  364.250   35.830  0.0000    0.0000  546.033 27.266  ?       ?       0.000000       27.26645 
1 1 1 -3  -5  2  o 367.837 16.618  164.245   14.719  154.303   21.030  173.792   20.609  355.294 24.670  377.506 22.718  -22.21194      33.53654 
1 1 1 -3  -5  3  o 236.528 11.074  67.788    6.3061  45.192    8.6336  93.629    9.2330  192.136 18.855  277.819 13.809  -85.68253      23.37093 
1 1 1 -3  -5  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -5  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -5  6  o 214.029 14.735  55.714    7.5674  51.460    10.030  61.338    11.531  204.891 20.553  223.708 21.619  -18.81696      29.82959 
1 1 1 -3  -5  7  o 818.950 32.685  822.836   64.492  761.018   91.193  884.689   91.218  779.915 48.675  843.241 44.970  -63.32581      66.26888 
1 1 1 -3  -5  8  o 148.646 19.179  27.254    6.7224  27.254    6.7224  0.0000    0.0000  148.646 19.179  ?       ?       0.000000       19.17873 
1 1 1 -3  -5  9  o 335.087 18.462  136.696   14.878  199.108   25.163  103.153   18.447  403.114 25.994  289.467 26.698  113.6471       37.26202 
1 1 1 -3  -5  10 f 495.212 20.255  298.747   24.164  285.004   35.119  311.105   33.301  480.922 30.403  503.457 27.502  -22.53522      40.99625 
1 1 1 -3  -5  11 o 161.270 21.703  32.261    8.2358  0.0000    0.0000  32.261    8.2358  ?       ?       161.270 21.703  0.000000       21.70341 
1 1 1 -3  -5  12 o 595.506 29.251  438.196   41.925  395.276   54.147  502.446   66.249  559.706 40.342  628.898 43.909  -69.19177      59.62796 
1 1 1 -3  -5  13 o 160.705 15.566  31.664    5.9638  31.970    8.2497  31.329    8.6315  160.301 21.888  158.356 23.271  1.945450       31.94695 
1 1 1 -3  -5  14 f 540.669 24.757  358.971   32.229  312.749   46.196  402.804   44.986  498.460 38.690  569.169 32.878  -70.70880      50.77325 
1 1 1 -3  -5  15 o 256.009 17.936  80.036    11.016  80.036    11.016  0.0000    0.0000  256.009 17.936  ?       ?       0.000000       17.93629 
1 1 1 -3  -5  16 o 269.237 12.596  87.925    8.1649  82.799    11.514  93.111    11.580  260.523 18.425  276.489 17.438  -15.96561      25.36806 
1 1 1 -3  -5  17 o 191.583 13.812  44.648    6.3457  46.853    10.964  43.537    7.7814  194.867 23.798  188.759 17.266  6.107849       29.40208 
1 1 1 -3  -5  18 o 518.668 39.000  332.155   48.477  0.0000    0.0000  332.155   48.477  ?       ?       518.668 39.000  0.000000       38.99975 
1 1 1 -3  -5  19 o 342.613 20.564  142.879   16.931  134.012   25.443  149.927   22.683  329.715 32.380  349.957 27.058  -20.24216      42.19691 
1 1 1 -3  -5  20 o 319.914 18.165  124.453   13.972  131.447   24.899  121.238   16.881  326.379 32.011  315.148 22.331  11.23047       39.03092 
1 1 1 -3  -5  21 o 240.895 18.405  70.800    10.623  70.800    10.623  0.0000    0.0000  240.895 18.405  ?       ?       0.000000       18.40524 
1 1 1 -3  -5  22 o 325.206 22.184  129.276   17.313  133.468   24.802  125.292   24.178  328.380 31.678  318.010 31.924  10.37006       44.97360 
1 1 1 -3  -5  23 o 362.080 19.737  159.859   17.188  145.247   28.895  167.860   21.382  341.181 35.604  370.171 24.056  -28.99069      42.96880 
1 1 1 -3  -5  24 o 562.166 35.829  393.521   48.374  0.0000    0.0000  393.521   48.374  ?       ?       562.166 35.829  0.000000       35.82920 
1 1 1 -3  -5  25 o 346.353 24.292  147.769   20.184  162.447   31.081  137.064   26.543  358.931 36.369  330.431 33.746  28.50040       49.61297 
1 1 1 -3  -5  26 f 516.562 25.981  330.195   32.297  343.055   41.497  310.438   51.437  522.636 33.058  489.846 43.962  32.78998       55.00399 
1 1 1 -3  -5  27 o 181.370 25.015  41.435    10.662  41.435    10.662  0.0000    0.0000  181.370 25.015  ?       ?       0.000000       25.01486 
1 1 1 -3  -5  28 o 297.675 17.051  108.903   12.203  107.550   21.822  109.519   14.719  289.622 31.728  297.299 20.636  -7.676086      37.84804 
1 1 1 -3  -5  29 o 315.688 19.556  123.671   14.831  108.167   22.786  135.067   19.536  287.756 33.421  327.247 24.915  -39.49127      41.68552 
1 1 1 -3  -5  30 o 298.664 65.549  144.865   45.964  0.0000    0.0000  144.865   45.964  ?       ?       298.664 65.549  0.000000       65.54899 
1 1 1 -3  -5  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -5  32 o 244.501 17.466  74.900    10.242  84.130    18.188  70.614    12.393  250.118 30.768  234.807 22.123  15.31042       37.89616 
1 1 1 -3  -5  33 o 99.731  27.585  13.618    6.8652  13.618    6.8652  0.0000    0.0000  99.731  27.585  ?       ?       0.000000       27.58467 
1 1 1 -3  -5  34 o 94.388  20.106  11.773    4.4413  7.5140    5.3151  21.628    8.0848  76.015  25.015  125.044 27.528  -49.02864      37.19594 
1 1 1 -3  -5  35 o 169.602 20.823  37.607    8.3476  41.019    10.462  31.631    13.847  173.936 25.687  142.137 39.123  31.79939       46.80171 
1 1 1 -3  -4  1  o 641.026 23.320  500.166   36.030  508.783   47.333  488.294   55.557  644.647 30.499  629.521 36.714  15.12659       47.73009 
1 1 1 -3  -4  2  o 547.163 22.736  364.436   29.968  331.075   42.398  397.745   42.365  518.753 34.041  569.688 30.918  -50.93542      45.98652 
1 1 1 -3  -4  3  o 589.927 25.341  424.362   36.007  0.0000    0.0000  424.362   36.007  ?       ?       589.927 25.341  0.000000       25.34096 
1 1 1 -3  -4  4  o 504.013 22.568  309.283   27.391  293.542   63.169  312.928   30.397  480.814 55.432  506.505 24.935  -25.69174      60.78245 
1 1 1 -3  -4  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -4  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -4  7  o 508.044 30.932  316.676   37.759  316.676   37.759  0.0000    0.0000  508.044 30.932  ?       ?       0.000000       30.93191 
1 1 1 -3  -4  8  o 386.069 13.137  180.574   12.227  194.294   15.600  158.719   19.689  400.118 16.183  360.574 22.733  39.54440       27.90476 
1 1 1 -3  -4  9  f 363.437 18.415  160.699   16.105  158.605   20.863  163.785   25.335  360.046 24.141  364.840 29.001  -4.794006      37.73422 
1 1 1 -3  -4  10 o 83.700  18.679  8.8430    3.6787  0.0000    0.0000  8.8430    3.6787  ?       ?       83.700  18.679  0.000000       18.67920 
1 1 1 -3  -4  11 o 244.245 12.430  72.429    7.3057  65.517    9.3040  83.544    11.798  231.700 16.746  261.451 18.818  -29.75089      25.18972 
1 1 1 -3  -4  12 o 458.673 20.291  257.034   22.414  247.433   31.276  267.171   32.138  447.174 29.129  464.869 28.776  -17.69464      40.94580 
1 1 1 -3  -4  13 o 667.893 32.863  555.085   52.827  524.894   68.104  600.689   83.703  641.716 44.230  680.552 51.323  -38.83582      67.75206 
1 1 1 -3  -4  14 o 333.148 34.887  139.377   27.644  139.377   27.644  0.0000    0.0000  333.148 34.887  ?       ?       0.000000       34.88674 
1 1 1 -3  -4  15 o 214.006 13.273  55.699    6.8238  56.572    8.3702  53.968    11.783  215.292 16.223  208.910 23.786  6.381958       28.79190 
1 1 1 -3  -4  16 o 421.270 21.934  216.480   22.231  219.476   28.166  211.530   36.205  422.875 27.742  412.563 36.733  10.31143       46.03187 
1 1 1 -3  -4  17 o 389.962 27.048  186.175   25.307  0.0000    0.0000  186.175   25.307  ?       ?       389.962 27.048  0.000000       27.04767 
1 1 1 -3  -4  18 o 447.777 23.950  244.290   25.797  224.337   41.934  256.438   32.721  425.098 41.383  457.676 29.775  -32.57788      50.98111 
1 1 1 -3  -4  19 o 433.796 19.579  228.605   20.452  234.275   27.305  221.360   30.868  438.116 25.931  424.966 30.285  13.14960       39.86969 
1 1 1 -3  -4  20 o 332.970 33.390  137.045   26.479  137.045   26.479  0.0000    0.0000  332.970 33.390  ?       ?       0.000000       33.39022 
1 1 1 -3  -4  21 o 439.966 25.124  236.598   26.576  225.871   43.671  242.907   33.491  424.721 43.190  444.276 31.427  -19.55435      53.41384 
1 1 1 -3  -4  22 o 602.798 25.061  443.951   36.391  396.108   67.997  463.155   43.080  558.869 50.956  614.438 29.124  -55.56927      58.69218 
1 1 1 -3  -4  23 o 691.904 57.699  617.760   95.505  0.0000    0.0000  617.760   95.505  ?       ?       691.904 57.699  0.000000       57.69886 
1 1 1 -3  -4  24 o 284.112 16.672  98.375    11.385  98.102    19.382  98.519    14.068  281.044 28.980  283.596 20.690  -2.551270      35.60788 
1 1 1 -3  -4  25 o 177.041 25.091  39.219    10.424  -4.4745   76.947  40.036    10.521  184.258 82.818  178.920 25.042  5.337997       86.52077 
1 1 1 -3  -4  26 o 230.931 13.741  65.027    7.6263  66.732    9.8529  62.479    12.045  233.204 17.631  224.441 22.534  8.763550       28.61139 
1 1 1 -3  -4  27 o 129.094 21.896  21.065    6.5806  20.865    6.8746  23.258    22.745  128.176 23.064  139.859 51.366  -11.68213      56.30667 
1 1 1 -3  -4  28 o 230.247 15.764  65.146    8.7101  72.782    15.115  61.350    10.657  239.712 26.564  222.177 20.086  17.53485       33.30274 
1 1 1 -3  -4  29 o 370.007 26.944  173.980   23.904  0.0000    0.0000  173.980   23.904  ?       ?       370.007 26.944  0.000000       26.94417 
1 1 1 -3  -4  30 o 465.377 23.329  273.184   26.127  283.274   34.058  258.756   40.729  467.043 30.370  436.459 39.066  30.58362       49.48178 
1 1 1 -3  -4  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -4  32 o 181.144 27.421  43.694    11.617  43.694    11.617  0.0000    0.0000  181.144 27.421  ?       ?       0.000000       27.42101 
1 1 1 -3  -4  33 o 88.963  22.029  10.539    4.7062  13.033    6.5217  7.8295    6.7980  97.668  26.836  79.588  28.233  18.08006       38.95167 
1 1 1 -3  -4  34 o 50.250  20.935  1.1405    4.2106  -2.6860   4.6932  16.930    9.5334  43.368  19.867  107.991 33.281  -64.62294      38.75994 
1 1 1 -3  -3  1  o 371.083 16.642  167.152   14.871  159.083   17.624  187.100   27.711  361.504 20.275  390.399 29.622  -28.89532      35.89656 
1 1 1 -3  -3  2  o 420.852 16.041  214.822   16.268  208.853   27.258  218.125   20.275  413.046 27.491  423.543 19.884  -10.49637      33.92837 
1 1 1 -3  -3  3  o 214.488 15.315  55.984    7.8784  0.0000    0.0000  55.984    7.8784  ?       ?       214.488 15.315  0.000000       15.31508 
1 1 1 -3  -3  4  o 386.032 21.731  181.553   20.171  169.304   28.676  193.548   28.378  370.635 32.371  397.052 29.822  -26.41757      44.01457 
1 1 1 -3  -3  5  o 475.029 22.859  274.866   26.138  257.543   33.289  302.716   42.209  458.211 30.262  495.506 35.520  -37.29547      46.66277 
1 1 1 -3  -3  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -3  7  o 306.159 19.013  114.115   13.984  201.735   27.199  82.632    16.304  405.802 27.933  259.147 26.429  146.6549       38.45456 
1 1 1 -3  -3  8  o 654.308 24.530  521.900   38.680  481.357   54.773  562.230   54.629  624.622 36.481  676.308 33.563  -51.68549      49.57151 
1 1 1 -3  -3  9  o 632.915 37.108  495.473   56.452  0.0000    0.0000  495.473   56.452  ?       ?       632.915 37.108  0.000000       37.10773 
1 1 1 -3  -3  10 o 742.089 29.774  676.246   53.234  652.378   75.477  699.871   75.092  721.939 43.507  748.913 41.697  -26.97375      60.26139 
1 1 1 -3  -3  11 o 191.436 13.713  44.637    6.2956  48.359    9.5875  41.815    8.3475  198.290 20.314  184.470 19.016  13.82002       27.82551 
1 1 1 -3  -3  12 o 211.264 10.192  54.140    5.1832  50.420    7.2105  58.119    7.4560  203.293 14.793  218.421 14.217  -15.12776      20.51666 
1 1 1 -3  -3  13 o 577.451 50.436  432.161   69.608  432.161   69.608  0.0000    0.0000  577.451 50.436  ?       ?       0.000000       50.43607 
1 1 1 -3  -3  14 f 357.763 14.429  155.541   12.437  159.113   18.079  152.332   17.135  360.559 20.858  352.919 20.195  7.639465       29.03310 
1 1 1 -3  -3  15 o 208.255 16.211  52.945    8.0864  47.187    11.458  58.658    11.414  194.972 24.911  218.308 21.954  -23.33606      33.20422 
1 1 1 -3  -3  16 o 198.584 14.735  48.025    7.0139  0.0000    0.0000  48.025    7.0139  ?       ?       198.584 14.735  0.000000       14.73473 
1 1 1 -3  -3  17 f 196.741 16.927  47.234    7.9618  41.722    10.991  53.321    11.550  183.456 25.503  208.180 23.384  -24.72421      34.60073 
1 1 1 -3  -3  18 o 514.412 26.175  322.686   32.400  298.401   53.393  336.840   40.763  489.534 45.706  524.223 32.366  -34.68878      56.00536 
1 1 1 -3  -3  19 o 344.464 22.369  144.655   18.502  144.655   18.502  0.0000    0.0000  344.464 22.369  ?       ?       0.000000       22.36882 
1 1 1 -3  -3  20 o 1005.31 65.291  1293.24   157.606 1216.28   193.202 1446.32   272.489 956.889 84.499  1008.20 113.943 -51.31421      141.8563 
1 1 1 -3  -3  21 o 432.570 22.573  228.228   23.492  206.231   37.228  242.783   30.283  407.130 38.326  444.889 28.342  -37.75888      47.66707 
1 1 1 -3  -3  22 o 660.739 32.606  537.789   51.852  527.125   70.916  550.039   76.007  647.972 45.624  660.635 47.982  -12.66284      66.21071 
1 1 1 -3  -3  23 o 229.874 17.952  64.573    9.8837  0.0000    0.0000  64.573    9.8837  ?       ?       229.874 17.952  0.000000       17.95174 
1 1 1 -3  -3  24 f 268.283 16.951  87.811    10.923  71.178    17.026  99.446    14.240  238.501 30.248  284.834 20.852  -46.33281      36.73885 
1 1 1 -3  -3  25 o 122.587 17.568  18.667    5.0508  19.210    6.3762  17.753    8.2753  123.446 22.211  117.521 29.276  5.925034       36.74808 
1 1 1 -3  -3  26 o 358.540 37.720  164.870   32.162  164.870   32.162  0.0000    0.0000  358.540 37.720  ?       ?       0.000000       37.71984 
1 1 1 -3  -3  27 o 125.941 17.401  19.762    5.1495  17.884    6.6910  22.491    8.0647  118.099 24.279  132.294 26.177  -14.19531      35.70351 
1 1 1 -3  -3  28 o 214.529 17.359  56.866    8.9137  50.479    12.548  63.374    12.665  198.858 26.819  224.391 23.738  -25.53282      35.81553 
1 1 1 -3  -3  29 o 378.982 25.313  181.731   23.028  0.0000    0.0000  181.731   23.028  ?       ?       378.982 25.313  0.000000       25.31314 
1 1 1 -3  -3  30 o 130.805 18.538  21.619    5.6904  23.301    8.0318  19.925    8.0632  133.335 25.885  122.410 27.906  10.92474       38.06273 
1 1 1 -3  -3  31 o 193.262 15.816  46.491    7.3150  53.794    12.310  42.504    9.0951  203.273 25.654  182.641 21.009  20.63167       33.15831 
1 1 1 -3  -3  32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -3  33 o 123.360 20.819  19.888    5.9800  12.766    7.8541  29.711    9.2240  96.264  30.294  148.121 26.780  -51.85708      40.43365 
1 1 1 -3  -3  34 o 353.858 26.137  167.959   22.171  0.0000    0.0000  167.959   22.171  ?       ?       353.858 26.137  0.000000       26.13680 
1 1 1 -3  -2  1  o 340.458 16.776  140.766   13.747  120.933   16.350  188.606   25.393  314.835 21.642  392.537 26.959  -77.70261      34.57093 
1 1 1 -3  -2  2  o 860.412 45.022  919.409   93.197  0.0000    0.0000  919.409   93.197  ?       ?       860.412 45.022  0.000000       45.02233 
1 1 1 -3  -2  3  o 689.354 26.068  579.497   43.306  542.665   61.513  615.691   60.979  663.051 38.594  707.449 35.819  -44.39825      52.65496 
1 1 1 -3  -2  4  o 794.679 30.089  772.348   57.623  745.441   81.804  798.847   81.182  775.037 43.898  803.314 42.005  -28.27704      60.75786 
1 1 1 -3  -2  5  o 543.639 31.607  362.564   41.305  362.564   41.305  0.0000    0.0000  543.639 31.607  ?       ?       0.000000       31.60739 
1 1 1 -3  -2  6  o 341.830 16.443  141.870   13.530  171.395   19.408  113.954   18.871  375.074 21.523  304.851 25.885  70.22278       33.66450 
1 1 1 -3  -2  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -2  8  o 504.095 24.163  309.968   29.321  301.504   57.882  312.890   34.007  489.045 49.715  505.582 27.970  -16.53732      57.04295 
1 1 1 -3  -2  9  o 834.188 45.660  869.744   91.605  0.0000    0.0000  869.744   91.605  ?       ?       834.188 45.660  0.000000       45.65978 
1 1 1 -3  -2  10 o 824.328 35.809  840.703   71.094  790.579   91.207  918.311   113.490 791.748 47.940  847.194 55.798  -55.44580      73.56407 
1 1 1 -3  -2  11 o 236.557 11.485  67.899    6.5395  65.864    8.8800  70.310    9.6666  232.421 15.922  240.042 16.786  -7.620834      23.13605 
1 1 1 -3  -2  12 o 642.599 54.274  538.149   83.414  538.149   83.414  0.0000    0.0000  642.599 54.274  ?       ?       0.000000       54.27431 
1 1 1 -3  -2  13 o 365.369 17.196  162.731   15.126  156.566   22.615  167.722   20.347  355.979 26.505  369.558 22.918  -13.57968      35.03936 
1 1 1 -3  -2  14 f 613.832 23.569  461.399   34.862  456.799   46.259  467.445   53.039  607.302 31.660  612.071 36.053  -4.768677      47.98106 
1 1 1 -3  -2  15 o 182.674 18.870  40.974    8.2024  0.0000    0.0000  40.974    8.2024  ?       ?       182.674 18.870  0.000000       18.87004 
1 1 1 -3  -2  16 o 400.559 24.211  196.025   23.304  194.640   35.486  197.076   30.901  395.832 37.584  399.790 32.290  -3.957825      49.54966 
1 1 1 -3  -2  17 o 181.908 11.371  40.161    4.9688  32.571    9.1790  43.307    5.9095  161.956 24.218  188.772 13.047  -26.81621      27.50906 
1 1 1 -3  -2  18 o 96.689  15.133  11.584    3.4168  12.645    4.7407  10.437    4.9289  100.339 20.269  90.948  22.558  9.391869       30.32634 
1 1 1 -3  -2  19 o 358.603 35.056  158.937   29.963  158.937   29.963  0.0000    0.0000  358.603 35.056  ?       ?       0.000000       35.05640 
1 1 1 -3  -2  20 o 904.309 46.657  1019.23   101.518 1050.15   147.669 991.525   139.791 902.038 68.317  877.907 66.449  24.13116       95.30257 
1 1 1 -3  -2  21 o 731.484 28.520  655.074   50.269  603.562   86.150  681.667   61.900  690.899 52.031  743.781 34.566  -52.88171      62.46657 
1 1 1 -3  -2  22 o 425.779 33.956  224.611   34.615  0.0000    0.0000  224.611   34.615  ?       ?       425.779 33.956  0.000000       33.95551 
1 1 1 -3  -2  23 o 564.698 30.013  393.096   40.770  397.078   69.689  391.024   50.270  555.925 52.548  560.016 37.396  -4.091248      64.49583 
1 1 1 -3  -2  24 o 198.366 16.151  48.120    7.6679  38.110    10.907  57.903    10.782  174.212 26.789  216.867 20.850  -42.65541      33.94699 
1 1 1 -3  -2  25 o 222.679 26.308  61.964    13.870  61.964    13.870  0.0000    0.0000  222.679 26.308  ?       ?       0.000000       26.30761 
1 1 1 -3  -2  26 o 231.250 13.966  65.281    7.7607  65.079    9.6804  65.644    12.984  230.150 17.555  229.503 23.777  0.6459503      29.55529 
1 1 1 -3  -2  27 o 198.416 16.344  48.459    7.7600  48.092    11.288  48.787    10.685  195.365 24.469  197.309 22.853  -1.944229      33.48087 
1 1 1 -3  -2  28 o 196.657 15.946  47.708    7.5057  0.0000    0.0000  47.708    7.5057  ?       ?       196.657 15.946  0.000000       15.94559 
1 1 1 -3  -2  29 o 306.071 19.984  116.812   14.686  117.710   22.609  116.156   19.317  300.224 31.669  301.416 26.825  -1.192108      41.50335 
1 1 1 -3  -2  30 o 257.043 17.034  82.105    10.511  82.303    18.332  82.008    12.830  249.352 31.127  255.005 21.026  -5.653427      37.56345 
1 1 1 -3  -2  31 o 61.792  22.981  3.9464    4.5776  3.9464    4.5776  0.0000    0.0000  61.792  22.981  ?       ?       0.000000       22.98092 
1 1 1 -3  -2  32 o 245.361 15.957  75.263    9.4012  79.925    17.062  73.231    11.266  243.101 29.686  239.923 19.621  3.177689       35.58379 
1 1 1 -3  -2  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -2  34 o 426.377 23.333  238.981   23.927  243.488   31.775  233.080   36.363  416.077 31.875  394.309 38.696  21.76773       50.13376 
1 1 1 -3  -1  1  o 232.040 18.974  65.726    10.537  0.0000    0.0000  65.726    10.537  ?       ?       232.040 18.974  0.000000       18.97435 
1 1 1 -3  -1  2  o 293.178 12.253  104.138   8.6535  104.791   12.308  103.499   12.169  293.548 17.446  291.737 17.356  1.810364       24.60882 
1 1 1 -3  -1  3  o 1074.47 40.876  1425.67   105.839 1430.41   149.637 1420.94   149.719 1063.85 58.486  1060.11 58.728  3.732300       82.88331 
1 1 1 -3  -1  4  o 567.560 27.351  393.498   37.366  393.498   37.366  0.0000    0.0000  567.560 27.351  ?       ?       0.000000       27.35050 
1 1 1 -3  -1  5  o 336.907 14.414  137.635   11.697  127.818   15.171  152.020   18.365  324.027 19.484  353.151 21.644  -29.12387      29.12213 
1 1 1 -3  -1  6  f 712.481 22.894  617.571   39.329  610.266   55.808  624.779   55.433  705.350 32.863  713.916 32.245  -8.565552      46.04026 
1 1 1 -3  -1  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  -1  8  o 870.015 94.205  1037.43   194.717 0.0000    0.0000  1037.43   194.717 ?       ?       870.015 94.205  0.000000       94.20487 
1 1 1 -3  -1  9  o 203.458 11.342  50.227    5.5492  47.253    8.1371  52.813    7.5872  196.626 17.318  208.234 15.197  -11.60715      23.04045 
1 1 1 -3  -1  10 o 294.159 11.920  104.901   8.4476  94.480    13.887  111.024   10.643  277.869 20.852  302.315 14.626  -24.44589      25.47046 
1 1 1 -3  -1  11 o 652.672 38.162  532.774   59.870  532.774   59.870  0.0000    0.0000  652.672 38.162  ?       ?       0.000000       38.16209 
1 1 1 -3  -1  12 o 47.464  10.129  2.8306    1.1254  3.1720    1.3843  2.1652    1.9325  50.176  11.651  44.132  15.090  6.044304       19.06472 
1 1 1 -3  -1  13 o 223.212 13.775  60.657    7.3870  58.209    12.571  61.949    9.1296  216.655 24.460  225.105 16.923  -8.450439      29.74383 
1 1 1 -3  -1  14 f 648.513 39.163  526.398   61.030  0.0000    0.0000  526.398   61.030  ?       ?       648.513 39.163  0.000000       39.16257 
1 1 1 -3  -1  15 o 619.197 32.634  472.490   48.612  473.072   70.228  471.954   67.358  612.458 47.876  612.804 45.862  -0.3459473     66.29762 
1 1 1 -3  -1  16 o 848.962 45.331  896.236   92.573  840.273   132.598 949.451   129.301 806.860 68.724  862.709 62.504  -55.84882      92.89673 
1 1 1 -3  -1  17 o 846.857 38.773  882.141   79.062  866.574   102.211 905.330   124.749 833.692 51.027  846.204 61.483  -12.51202      79.89914 
1 1 1 -3  -1  18 o 94.411  20.940  11.235    4.6478  11.235    4.6478  0.0000    0.0000  94.411  20.940  ?       ?       0.000000       20.93988 
1 1 1 -3  -1  19 o 664.497 40.389  545.720   64.489  523.502   81.958  581.838   104.495 645.362 53.071  674.106 65.014  -28.74408      83.92453 
1 1 1 -3  -1  20 o 616.350 28.971  465.113   42.988  462.827   56.673  468.210   65.970  611.526 38.584  612.427 44.931  -0.9010010     59.22386 
1 1 1 -3  -1  21 o 805.873 40.105  806.228   77.783  0.0000    0.0000  806.228   77.783  ?       ?       805.873 40.105  0.000000       40.10537 
1 1 1 -3  -1  22 f 566.929 31.280  396.123   42.647  408.929   62.918  385.240   58.004  569.275 46.176  553.672 43.749  15.60303       63.60944 
1 1 1 -3  -1  23 o 537.122 23.222  352.987   30.041  336.183   52.064  361.373   36.782  516.302 42.135  541.759 28.219  -25.45673      50.71211 
1 1 1 -3  -1  24 o 268.215 29.314  89.847    18.673  89.847    18.673  0.0000    0.0000  268.215 29.314  ?       ?       0.000000       29.31370 
1 1 1 -3  -1  25 o 244.316 15.674  72.955    9.1966  67.633    15.969  75.596    11.249  231.658 29.200  248.025 18.930  -16.36690      34.79927 
1 1 1 -3  -1  26 o 333.973 21.499  137.817   17.242  135.476   27.085  139.412   22.358  325.033 35.070  333.252 28.049  -8.218384      44.90762 
1 1 1 -3  -1  27 o 218.837 18.121  59.200    9.4881  0.0000    0.0000  59.200    9.4881  ?       ?       218.837 18.121  0.000000       18.12107 
1 1 1 -3  -1  28 o 328.201 20.312  133.985   16.016  117.630   24.796  145.692   20.979  298.912 35.023  339.277 25.806  -40.36523      43.50371 
1 1 1 -3  -1  29 o 410.860 20.870  211.119   20.633  201.161   34.838  216.499   25.607  386.128 37.858  412.280 25.857  -26.15262      45.84554 
1 1 1 -3  -1  30 o 129.859 25.823  22.254    7.8108  22.254    7.8108  0.0000    0.0000  129.859 25.823  ?       ?       0.000000       25.82330 
1 1 1 -3  -1  31 o 102.770 17.468  13.512    4.1791  11.922    6.0534  14.961    5.7766  94.289  25.833  106.335 23.159  -12.04588      34.69414 
1 1 1 -3  -1  32 o 29.142  14.189  -5.5272   3.2036  -5.2945   3.6908  -6.2382   6.4511  32.811  15.793  46.673  22.011  -13.86248      27.09038 
1 1 1 -3  -1  33 o 150.718 43.661  36.795    16.800  0.0000    0.0000  36.795    16.800  ?       ?       150.718 43.661  0.000000       43.66120 
1 1 1 -3  0   1  o 204.811 7.4547  50.739    3.6799  52.215    5.2170  49.277    5.1914  207.573 10.444  201.613 10.704  5.959976       14.95507 
1 1 1 -3  0   2  o 206.495 8.3263  51.601    4.1424  50.195    5.3664  53.674    6.5160  203.466 10.965  210.248 12.899  -6.781860      16.93005 
1 1 1 -3  0   3  o 1099.58 47.895  1505.35   126.840 1440.38   164.162 1601.59   199.801 1062.70 64.287  1110.23 74.982  -47.53271      98.76807 
1 1 1 -3  0   4  o 157.134 9.1782  29.939    3.4667  29.939    3.4667  0.0000    0.0000  157.134 9.1782  ?       ?       0.000000       9.178159 
1 1 1 -3  0   5  o 826.222 22.198  829.880   44.238  816.054   54.154  857.614   76.697  817.776 27.468  834.219 38.183  -16.44385      47.03651 
1 1 1 -3  0   6  o 946.684 46.883  1115.16   106.818 1160.70   151.306 1069.91   150.824 951.930 66.250  911.539 69.049  40.39063       95.69135 
1 1 1 -3  0   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  0   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  0   9  o 208.217 13.373  52.707    6.6870  51.969    9.8227  53.345    9.1291  205.840 20.019  208.842 18.291  -3.001724      27.11648 
1 1 1 -3  0   10 o 459.353 22.922  258.009   25.340  258.009   25.340  0.0000    0.0000  459.353 22.922  ?       ?       0.000000       22.92237 
1 1 1 -3  0   11 o 228.852 13.445  63.715    7.3956  62.303    9.6184  65.757    11.567  225.631 17.801  231.250 20.946  -5.619095      27.48839 
1 1 1 -3  0   12 o 373.826 16.411  170.195   14.775  166.289   27.776  171.736   17.449  365.089 31.831  374.876 19.345  -9.786469      37.24822 
1 1 1 -3  0   13 o 665.227 29.267  546.257   46.888  603.504   73.438  506.863   60.920  689.601 44.346  634.710 39.959  54.89063       59.69322 
1 1 1 -3  0   14 o 357.236 27.633  157.289   23.647  0.0000    0.0000  157.289   23.647  ?       ?       357.236 27.633  0.000000       27.63325 
1 1 1 -3  0   15 o 167.151 10.516  33.916    4.2222  36.696    5.3150  29.161    6.9511  173.674 12.765  153.835 19.128  19.83879       22.99657 
1 1 1 -3  0   16 o 463.437 21.708  261.315   24.220  263.453   31.422  258.187   38.017  464.090 28.178  457.874 34.649  6.216309       44.66015 
1 1 1 -3  0   17 o 624.126 35.761  478.298   53.659  478.298   53.659  0.0000    0.0000  624.126 35.761  ?       ?       0.000000       35.76110 
1 1 1 -3  0   18 o 749.492 30.875  686.599   55.747  680.135   80.257  692.624   77.491  740.784 45.089  748.425 43.069  -7.641968      62.35357 
1 1 1 -3  0   19 o 356.793 17.609  154.665   15.121  143.971   23.859  161.845   19.549  342.248 29.153  364.299 22.335  -22.05081      36.72480 
1 1 1 -3  0   20 o 312.532 26.538  119.988   19.835  0.0000    0.0000  119.988   19.835  ?       ?       312.532 26.538  0.000000       26.53809 
1 1 1 -3  0   21 o 322.561 16.546  126.505   12.842  130.032   23.499  125.003   15.334  324.334 30.363  320.114 19.940  4.219635       36.32568 
1 1 1 -3  0   22 o 195.917 11.872  46.630    5.5892  49.710    11.241  45.619    6.4418  200.488 23.681  193.544 13.878  6.944199       27.44832 
1 1 1 -3  0   23 o 184.029 24.854  42.192    10.760  42.192    10.760  0.0000    0.0000  184.029 24.854  ?       ?       0.000000       24.85404 
1 1 1 -3  0   24 o 749.597 40.885  714.103   73.710  730.622   110.210 700.734   99.148  733.963 62.799  725.651 57.053  8.312500       84.84582 
1 1 1 -3  0   25 o 546.887 26.429  371.268   34.791  364.155   63.138  374.369   41.692  522.954 50.642  545.848 31.774  -22.89380      59.78485 
1 1 1 -3  0   26 o 273.943 23.338  93.491    15.288  0.0000    0.0000  93.491    15.288  ?       ?       273.943 23.338  0.000000       23.33850 
1 1 1 -3  0   27 o 111.573 12.617  15.353    3.3391  15.658    4.2233  14.846    5.4536  111.966 16.085  107.620 21.739  4.345543       27.04272 
1 1 1 -3  0   28 o 46.095  18.144  1.5491    2.9634  3.5551    4.2855  -0.2892   4.1024  59.885  22.243  46.433  20.048  13.45206       29.94394 
1 1 1 -3  0   29 o 176.430 23.943  39.963    9.9353  39.963    9.9353  0.0000    0.0000  176.430 23.943  ?       ?       0.000000       23.94260 
1 1 1 -3  0   30 o 270.339 15.607  90.649    10.143  98.114    18.670  87.523    12.081  272.872 28.773  263.879 19.092  8.993225       34.53149 
1 1 1 -3  0   31 f 109.422 18.794  15.432    4.7859  13.662    6.3874  17.697    7.2266  100.516 26.095  114.279 26.680  -13.76302      37.32001 
1 1 1 -3  0   32 f 242.117 19.167  74.699    11.112  0.0000    0.0000  74.699    11.112  ?       ?       242.117 19.167  0.000000       19.16661 
1 1 1 -3  0   33 o 45.006  19.532  -0.1813   3.9344  0.4624    5.2013  -1.0422   6.0151  52.947  22.713  53.160  23.572  -0.2126617     32.73405 
1 1 1 -3  1   1  o 343.347 11.720  142.721   9.7010  132.777   13.715  152.676   13.723  330.578 17.245  354.690 16.068  -24.11237      23.57013 
1 1 1 -3  1   2  o 926.487 33.435  1052.39   74.664  1053.56   98.490  1050.81   114.490 921.616 44.396  915.877 51.992  5.738525       68.36783 
1 1 1 -3  1   3  o 607.071 42.975  457.553   62.577  457.553   62.577  0.0000    0.0000  607.071 42.975  ?       ?       0.000000       42.97475 
1 1 1 -3  1   4  o 164.632 7.1734  32.801    2.8443  36.000    4.0255  29.612    4.0193  172.316 9.7159  156.142 10.727  16.17430       14.47332 
1 1 1 -3  1   5  f 707.424 27.618  610.954   47.079  601.144   66.592  620.756   66.567  697.561 39.706  709.154 39.031  -11.59253      55.67791 
1 1 1 -3  1   6  o 631.522 35.155  490.591   53.387  0.0000    0.0000  490.591   53.387  ?       ?       631.522 35.155  0.000000       35.15474 
1 1 1 -3  1   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  1   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  1   9  o 289.455 14.631  101.791   10.191  101.791   10.191  0.0000    0.0000  289.455 14.631  ?       ?       0.000000       14.63065 
1 1 1 -3  1   10 o 648.560 30.894  519.501   48.234  519.501   48.234  0.0000    0.0000  648.560 30.894  ?       ?       0.000000       30.89398 
1 1 1 -3  1   11 o 331.012 13.835  133.125   11.032  129.003   20.944  134.708   12.978  322.875 27.119  332.578 16.212  -9.702789      31.59561 
1 1 1 -3  1   12 o 83.501  11.183  8.5922    2.1979  11.478    3.5418  6.7851    2.8028  95.969  15.839  73.309  16.262  22.66024       22.70051 
1 1 1 -3  1   13 f 622.498 36.706  483.138   54.919  0.0000    0.0000  483.138   54.919  ?       ?       622.498 36.706  0.000000       36.70625 
1 1 1 -3  1   14 o 574.389 29.458  405.254   40.713  374.932   58.691  433.379   56.525  546.206 44.904  589.850 39.929  -43.64435      60.08862 
1 1 1 -3  1   15 o 1454.85 74.399  2750.97   260.450 2836.69   367.418 2664.38   369.251 1423.47 107.712 1370.89 112.558 52.58179       155.7925 
1 1 1 -3  1   16 o 460.922 57.712  269.672   62.817  269.672   62.817  0.0000    0.0000  460.922 57.712  ?       ?       0.000000       57.71235 
1 1 1 -3  1   17 o 300.275 14.369  109.332   10.386  98.297    17.098  115.785   13.075  283.280 25.266  308.690 17.617  -25.41000      30.80136 
1 1 1 -3  1   18 o 893.249 35.352  979.209   76.086  918.944   135.980 1006.68   91.802  847.519 67.003  902.563 42.248  -55.04431      79.20988 
1 1 1 -3  1   19 o 567.134 31.291  394.740   42.677  0.0000    0.0000  394.740   42.677  ?       ?       567.134 31.291  0.000000       31.29075 
1 1 1 -3  1   20 o 732.409 30.713  658.291   54.187  605.594   78.654  705.896   74.758  694.735 47.174  753.589 41.248  -58.85443      62.66417 
1 1 1 -3  1   21 f 570.511 31.707  401.148   43.500  363.309   103.085 409.346   47.981  510.839 86.680  575.161 34.715  -64.32162      93.37357 
1 1 1 -3  1   22 o 554.276 78.884  424.347   102.582 424.347   102.582 0.0000    0.0000  554.276 78.884  ?       ?       0.000000       78.88390 
1 1 1 -3  1   23 o 64.656  21.612  4.8187    3.9633  3.3781    4.5662  9.2197    7.9808  60.933  22.893  89.724  30.666  -28.79076      38.26875 
1 1 1 -3  1   24 o 129.437 13.069  20.542    4.0282  24.391    5.8339  17.035    5.5688  140.364 17.602  116.322 20.583  24.04195       27.08260 
1 1 1 -3  1   25 o 125.148 16.623  19.442    4.8983  0.0000    0.0000  19.442    4.8983  ?       ?       125.148 16.623  0.000000       16.62288 
1 1 1 -3  1   26 o 136.788 15.665  23.157    5.0800  14.059    8.9028  27.549    6.1860  104.715 32.142  148.921 17.542  -44.20596      36.61727 
1 1 1 -3  1   27 o 352.323 17.985  153.264   15.247  157.006   20.587  148.716   22.692  353.411 24.276  341.860 27.732  11.55136       36.85627 
1 1 1 -3  1   28 o 357.668 39.777  173.939   33.767  173.939   33.767  0.0000    0.0000  357.668 39.777  ?       ?       0.000000       39.77696 
1 1 1 -3  1   29 o 270.581 18.501  91.467    12.013  96.601    20.432  88.755    14.851  269.419 32.039  263.785 23.568  5.634583       39.77369 
1 1 1 -3  1   30 o 156.812 17.036  30.938    6.3461  35.740    10.790  28.398    7.8468  163.301 28.399  147.891 22.701  15.40993       36.35722 
1 1 1 -3  1   31 o 46.359  20.754  -1.6120   4.7798  0.0000    0.0000  -1.6120   4.7798  ?       ?       46.359  20.754  0.000000       20.75400 
1 1 1 -3  1   32 o 142.498 23.560  27.021    7.8221  104.547   65.147  25.887    7.8791  174.675 77.507  138.980 24.371  35.69511       81.24852 
1 1 1 -3  2   1  o 577.748 22.326  406.099   31.082  371.151   43.927  441.142   43.987  549.647 33.258  600.218 30.455  -50.57019      45.09566 
1 1 1 -3  2   2  o 706.705 39.555  616.781   67.218  616.781   67.218  0.0000    0.0000  706.705 39.555  ?       ?       0.000000       39.55497 
1 1 1 -3  2   3  o 686.941 23.970  574.512   39.692  602.280   56.140  546.759   56.126  700.630 33.285  666.915 34.981  33.71533       48.28658 
1 1 1 -3  2   4  o 182.468 8.8642  40.326    3.8932  39.119    5.5333  41.509    5.4787  179.371 12.863  184.847 12.348  -5.476013      17.83047 
1 1 1 -3  2   5  o 938.196 52.524  1103.28   118.494 0.0000    0.0000  1103.28   118.494 ?       ?       938.196 52.524  0.000000       52.52417 
1 1 1 -3  2   6  o 564.187 21.877  387.323   29.741  376.602   42.093  398.012   42.028  553.912 31.608  569.760 30.667  -15.84766      44.03998 
1 1 1 -3  2   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  2   8  o 875.112 31.310  941.189   66.043  952.548   87.142  925.860   101.231 874.610 41.387  856.904 49.139  17.70605       64.24599 
1 1 1 -3  2   9  o 477.834 34.792  283.774   39.861  283.774   39.861  0.0000    0.0000  477.834 34.792  ?       ?       0.000000       34.79153 
1 1 1 -3  2   10 o 638.080 22.852  498.312   35.146  520.050   54.210  482.550   46.162  646.040 34.886  624.450 30.715  21.58972       46.48038 
1 1 1 -3  2   11 o 403.511 20.619  199.196   20.020  196.268   23.124  207.956   40.001  399.561 24.084  404.320 41.571  -4.758942      48.04356 
1 1 1 -3  2   12 f 387.635 23.475  184.397   21.866  0.0000    0.0000  184.397   21.866  ?       ?       387.635 23.475  0.000000       23.47491 
1 1 1 -3  2   13 o 155.929 8.9009  29.490    3.3368  31.513    5.3046  28.165    4.2924  160.692 13.807  152.094 11.782  8.597916       18.15061 
1 1 1 -3  2   14 o 260.265 14.076  82.246    8.8116  76.869    11.490  89.924    13.731  250.955 19.107  271.233 21.135  -20.27827      28.49206 
1 1 1 -3  2   15 o 589.018 42.885  430.105   60.565  430.105   60.565  0.0000    0.0000  589.018 42.885  ?       ?       0.000000       42.88458 
1 1 1 -3  2   16 o 193.701 14.324  45.638    6.6511  46.996    10.536  44.737    8.5762  195.474 22.749  191.236 18.819  4.237885       29.52459 
1 1 1 -3  2   17 o 860.027 40.224  911.056   83.285  873.238   107.562 967.676   131.611 835.501 53.608  874.104 62.784  -38.60236      82.55704 
1 1 1 -3  2   18 o 514.895 29.229  324.586   36.184  0.0000    0.0000  324.586   36.184  ?       ?       514.895 29.229  0.000000       29.22879 
1 1 1 -3  2   19 o 307.768 18.690  115.351   13.822  109.376   21.616  119.483   17.976  297.460 30.533  312.377 24.021  -14.91638      38.84955 
1 1 1 -3  2   20 o 419.355 19.973  214.172   20.163  199.117   26.649  234.329   30.837  402.685 27.578  436.496 29.434  -33.81088      40.33517 
1 1 1 -3  2   21 o 376.772 18.056  172.825   16.376  167.410   21.164  180.904   25.850  369.639 23.844  383.222 28.137  -13.58334      36.88086 
1 1 1 -3  2   22 o 157.959 27.591  31.496    10.139  31.496    10.139  0.0000    0.0000  157.959 27.591  ?       ?       0.000000       27.59084 
1 1 1 -3  2   23 o 340.840 16.952  141.763   13.906  130.831   25.736  146.271   16.526  322.334 33.563  345.534 19.894  -23.19974      39.01619 
1 1 1 -3  2   24 o 238.834 15.013  69.694    8.6129  62.594    17.952  71.816    9.8165  220.511 34.880  242.075 16.903  -21.56354      38.76001 
1 1 1 -3  2   25 o 181.119 14.826  40.253    6.4263  33.691    11.159  43.509    7.8606  161.585 29.699  187.759 17.544  -26.17426      34.49404 
1 1 1 -3  2   26 o 83.063  15.830  8.7180    3.0585  5.3063    6.3714  9.7396    3.4865  72.813  27.106  87.657  17.089  -14.84448      32.04322 
1 1 1 -3  2   27 o 163.159 12.578  32.665    4.9164  31.577    6.8457  33.823    7.0653  159.012 18.157  164.661 18.069  -5.648438      25.61624 
1 1 1 -3  2   28 o 209.632 15.474  54.353    7.7759  49.130    13.646  56.865    9.4627  192.883 30.301  213.345 18.556  -20.46164      35.53180 
1 1 1 -3  2   29 o 129.069 16.300  20.929    4.9660  24.289    8.5633  19.226    6.0956  135.030 27.209  121.911 21.496  13.11851       34.67608 
1 1 1 -3  2   30 o 52.401  21.142  1.8133    4.1228  0.0000    0.0000  1.8133    4.1228  ?       ?       52.401  21.142  0.000000       21.14179 
1 1 1 -3  2   31 o 56.264  19.114  3.7817    3.0998  11.490    5.2921  -0.2442   3.8246  92.472  23.622  44.403  19.264  48.06875       30.48123 
1 1 1 -3  2   32 o 65.685  21.572  5.4590    3.9535  0.7373    6.4001  8.3725    5.0274  58.632  25.174  79.186  24.124  -20.55404      34.86729 
1 1 1 -3  3   1  o 376.586 18.431  172.339   16.706  172.339   16.706  0.0000    0.0000  376.586 18.431  ?       ?       0.000000       18.43122 
1 1 1 -3  3   2  o 389.678 17.117  184.337   16.064  234.077   22.795  135.270   22.641  438.527 21.598  331.843 28.537  106.6840       35.78864 
1 1 1 -3  3   3  o 508.561 19.933  314.263   24.426  304.127   34.532  324.414   34.556  498.492 28.816  515.122 27.890  -16.62915      40.10269 
1 1 1 -3  3   4  o 308.493 18.003  115.743   13.350  0.0000    0.0000  115.743   13.350  ?       ?       308.493 18.003  0.000000       18.00337 
1 1 1 -3  3   5  o 722.983 35.405  643.106   61.609  645.596   87.177  640.620   87.080  717.379 50.661  714.517 50.813  2.862427       71.75279 
1 1 1 -3  3   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  3   8  o 332.986 25.737  136.337   20.530  136.337   20.530  0.0000    0.0000  332.986 25.737  ?       ?       0.000000       25.73681 
1 1 1 -3  3   9  o 351.848 18.808  151.096   15.918  164.526   22.649  137.985   22.377  365.465 25.836  333.931 28.015  31.53427       38.10945 
1 1 1 -3  3   10 o 476.064 21.005  277.147   24.082  286.694   30.747  261.995   38.735  482.390 26.503  457.477 35.345  24.91324       44.17773 
1 1 1 -3  3   11 f 256.072 15.495  79.900    9.5343  0.0000    0.0000  79.900    9.5343  ?       ?       256.072 15.495  0.000000       15.49464 
1 1 1 -3  3   12 o 479.139 24.427  281.231   28.163  290.571   40.227  272.252   39.441  483.516 34.692  467.759 35.183  15.75681       49.41048 
1 1 1 -3  3   13 o 323.615 14.668  127.113   11.430  136.887   14.728  112.309   18.125  335.362 18.259  302.499 25.043  32.86310       30.99259 
1 1 1 -3  3   14 f 396.767 29.931  193.235   28.459  193.235   28.459  0.0000    0.0000  396.767 29.931  ?       ?       0.000000       29.93063 
1 1 1 -3  3   15 o 463.155 23.203  261.101   25.863  262.638   29.695  256.275   52.630  463.915 26.626  452.471 48.958  11.44373       55.72998 
1 1 1 -3  3   16 o 419.367 17.297  213.341   17.474  207.184   32.497  215.846   20.726  410.581 33.064  421.418 20.432  -10.83777      38.86757 
1 1 1 -3  3   17 o 1457.31 114.091 2979.81   398.210 0.0000    0.0000  2979.81   398.210 ?       ?       1457.31 114.091 0.000000       114.0915 
1 1 1 -3  3   18 o 462.125 26.893  261.269   29.875  225.169   42.836  295.455   41.686  424.625 42.350  489.181 35.539  -64.55573      55.28587 
1 1 1 -3  3   19 o 765.247 34.121  721.219   62.879  693.808   102.145 737.945   79.788  736.997 57.871  769.566 43.118  -32.56842      72.16810 
1 1 1 -3  3   20 o 604.609 27.504  448.143   40.042  441.787   52.090  457.324   62.604  596.912 36.318  604.078 43.212  -7.166138      56.44705 
1 1 1 -3  3   21 f 319.781 23.930  125.607   18.341  125.607   18.341  0.0000    0.0000  319.781 23.930  ?       ?       0.000000       23.93048 
1 1 1 -3  3   22 o 226.525 13.054  62.424    7.1089  56.407    14.611  64.290    8.1369  211.904 29.347  229.655 14.754  -17.75092      32.84706 
1 1 1 -3  3   23 o 119.126 14.954  17.522    4.2062  20.455    8.1147  16.444    4.9186  126.283 27.405  114.687 18.385  11.59617       33.00076 
1 1 1 -3  3   24 o 251.115 21.116  78.021    12.683  0.0000    0.0000  78.021    12.683  ?       ?       251.115 21.116  0.000000       21.11628 
1 1 1 -3  3   25 o 92.841  15.492  10.805    3.3500  9.3903    6.2723  11.370    3.9626  86.652  27.044  94.773  17.976  -8.121132      32.47311 
1 1 1 -3  3   26 o 228.810 13.145  64.082    7.2309  63.734    9.8046  64.497    10.707  226.811 18.054  227.630 19.676  -0.8192749     26.70407 
1 1 1 -3  3   27 o 416.971 28.513  223.323   28.531  223.323   28.531  0.0000    0.0000  416.971 28.513  ?       ?       0.000000       28.51316 
1 1 1 -3  3   28 o 312.487 16.268  120.939   12.231  105.741   23.588  126.528   14.304  279.020 35.843  318.365 18.693  -39.34564      40.42465 
1 1 1 -3  3   29 o 63.169  21.181  4.8241    3.8063  0.0000    0.0000  4.8241    3.8063  ?       ?       63.169  21.181  0.000000       21.18073 
1 1 1 -3  3   30 o 35.980  16.217  -1.3594   2.9739  -8.8471   5.4869  1.7549    3.5387  38.516  18.711  49.384  19.702  -10.86841      27.17107 
1 1 1 -3  3   31 o 68.688  19.310  6.1787    3.3347  8.2521    5.5253  4.9907    4.1824  79.159  25.467  64.196  22.190  14.96230       33.77801 
1 1 1 -3  4   1  o 242.202 10.358  71.037    6.0428  92.878    9.6085  56.747    7.7722  276.643 14.436  215.994 14.998  60.64882       20.81701 
1 1 1 -3  4   2  o 658.363 26.052  528.542   41.327  513.458   58.440  543.632   58.450  645.347 37.673  664.491 36.576  -19.14392      52.50717 
1 1 1 -3  4   3  o 485.459 35.641  290.556   41.480  0.0000    0.0000  290.556   41.480  ?       ?       485.459 35.641  0.000000       35.64082 
1 1 1 -3  4   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  4   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  4   6  o 377.787 21.757  174.184   19.760  175.788   23.677  170.504   35.867  378.637 26.060  368.704 40.985  9.933228       48.56836 
1 1 1 -3  4   7  o 209.670 14.317  53.518    7.2037  53.518    7.2037  0.0000    0.0000  209.670 14.317  ?       ?       0.000000       14.31714 
1 1 1 -3  4   8  o 365.412 19.459  163.009   17.104  160.439   24.271  165.545   24.108  360.325 28.124  366.240 27.466  -5.914520      39.31050 
1 1 1 -3  4   9  o 583.733 22.735  417.195   31.978  415.951   45.269  418.433   45.180  578.623 32.537  580.436 32.369  -1.812805      45.89583 
1 1 1 -3  4   10 o 562.392 32.078  392.563   43.374  0.0000    0.0000  392.563   43.374  ?       ?       562.392 32.078  0.000000       32.07827 
1 1 1 -3  4   11 o 356.833 14.242  154.612   12.244  162.695   14.691  136.221   22.160  365.661 16.685  332.063 27.900  33.59845       32.50838 
1 1 1 -3  4   12 o 286.486 16.384  99.847    11.285  104.463   16.186  95.481    15.742  291.955 23.154  278.958 23.595  12.99689       33.05778 
1 1 1 -3  4   13 o 434.978 21.858  230.417   22.880  234.965   33.609  226.489   31.236  437.077 32.074  429.507 30.318  7.569946       44.13552 
1 1 1 -3  4   14 o 47.661  19.222  1.1935    3.4065  1.1935    3.4065  0.0000    0.0000  47.661  19.222  ?       ?       0.000000       19.22179 
1 1 1 -3  4   15 o 240.230 12.835  69.983    7.4171  67.773    9.5993  73.256    11.684  235.988 16.962  245.037 19.923  -9.049225      26.16520 
1 1 1 -3  4   16 o 70.888  14.942  6.3109    2.4765  10.940    4.7321  4.5649    2.9062  93.106  21.488  61.082  18.285  32.02428       28.21468 
1 1 1 -3  4   17 o 577.122 27.348  406.943   37.996  0.0000    0.0000  406.943   37.996  ?       ?       577.122 27.348  0.000000       27.34801 
1 1 1 -3  4   18 o 450.188 20.533  246.700   22.257  245.798   37.040  247.209   27.845  445.957 34.675  449.584 25.762  -3.627289      43.19813 
1 1 1 -3  4   19 o 654.962 28.634  525.970   45.167  523.373   73.683  527.533   57.167  644.608 47.685  652.836 36.415  -8.227417      59.99928 
1 1 1 -3  4   20 o 555.490 35.923  383.393   47.918  383.393   47.918  0.0000    0.0000  555.490 35.923  ?       ?       0.000000       35.92344 
1 1 1 -3  4   21 o 41.872  16.572  1.1491    2.4845  -3.6927   5.0571  2.6896    2.8525  44.700  20.531  51.036  18.268  -6.335674      27.48189 
1 1 1 -3  4   22 o 418.448 20.168  214.453   20.315  201.068   35.095  221.198   24.913  398.482 36.899  423.569 24.466  -25.08780      44.27327 
1 1 1 -3  4   23 o 96.474  14.857  11.585    3.3495  0.0000    0.0000  11.585    3.3495  ?       ?       96.474  14.857  0.000000       14.85736 
1 1 1 -3  4   24 o 154.098 13.998  29.156    5.1510  31.281    9.4448  28.256    6.1455  156.693 25.869  151.041 17.157  5.651276       31.04099 
1 1 1 -3  4   25 o 138.021 13.971  23.483    4.5914  29.617    8.5355  20.985    5.4465  152.476 23.978  129.507 17.898  22.96854       29.92103 
1 1 1 -3  4   26 o 337.265 35.450  150.221   28.433  150.221   28.433  0.0000    0.0000  337.265 35.450  ?       ?       0.000000       35.44962 
1 1 1 -3  4   27 o 361.273 17.248  161.707   15.000  157.698   25.153  163.919   18.687  347.678 30.268  361.177 21.528  -13.49863      37.14274 
1 1 1 -3  4   28 o 52.419  18.242  3.1113    2.8286  7.8529    6.2323  1.8812    3.1743  79.754  27.102  48.319  18.850  31.43481       33.01286 
1 1 1 -3  4   29 o 165.278 18.906  34.724    7.4084  0.0000    0.0000  34.724    7.4084  ?       ?       165.278 18.906  0.000000       18.90631 
1 1 1 -3  4   30 o 33.668  15.305  -1.5058   2.7167  -2.7824   5.7405  -1.1373   3.0839  48.796  22.207  37.304  16.687  11.49200       27.77792 
1 1 1 -3  4   31 o 224.437 20.704  65.089    11.092  68.761    16.743  62.217    14.807  220.941 32.348  212.377 29.689  8.563980       43.90676 
1 1 1 -3  5   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  5   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  5   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  5   4  o 87.409  9.6101  9.3467    1.9946  7.1413    3.4803  10.425    2.4339  75.270  19.118  92.178  11.164  -16.90725      22.13949 
1 1 1 -3  5   5  f 638.388 25.121  497.855   38.641  500.063   54.634  495.646   54.660  635.975 35.726  633.075 35.910  2.900269       50.65496 
1 1 1 -3  5   6  o 263.157 16.589  84.361    10.486  84.361    10.486  0.0000    0.0000  263.157 16.589  ?       ?       0.000000       16.58899 
1 1 1 -3  5   7  o 359.916 15.700  157.529   13.610  167.983   19.264  147.112   19.230  370.488 21.632  346.280 23.135  24.20892       31.67245 
1 1 1 -3  5   8  o 142.194 12.063  24.668    4.1022  26.193    5.8243  23.167    5.7788  145.849 16.850  136.862 17.919  8.986832       24.59760 
1 1 1 -3  5   9  f 439.018 32.832  239.997   34.546  0.0000    0.0000  239.997   34.546  ?       ?       439.018 32.832  0.000000       32.83172 
1 1 1 -3  5   10 o 377.789 15.524  173.476   14.129  179.067   20.047  167.958   19.916  382.581 21.794  370.349 22.379  12.23209       31.23787 
1 1 1 -3  5   11 o 188.004 8.6668  42.813    3.9232  46.417    6.3850  40.627    4.9725  195.305 13.627  182.904 11.316  12.40080       17.71324 
1 1 1 -3  5   12 o 325.144 15.157  128.295   11.865  130.399   15.018  124.798   19.356  327.303 19.088  319.150 25.329  8.152588       31.71614 
1 1 1 -3  5   13 o 175.144 13.364  37.318    5.6083  37.318    5.6083  0.0000    0.0000  175.144 13.364  ?       ?       0.000000       13.36444 
1 1 1 -3  5   14 o 705.585 30.977  608.128   52.640  589.483   67.555  636.946   83.987  691.733 40.631  715.964 48.882  -24.23053      63.56371 
1 1 1 -3  5   15 o 700.130 29.896  598.634   50.416  599.991   56.051  592.885   115.377 699.964 33.264  678.732 71.483  21.23169       78.84326 
1 1 1 -3  5   16 o 614.905 29.863  462.633   44.199  0.0000    0.0000  462.633   44.199  ?       ?       614.905 29.863  0.000000       29.86267 
1 1 1 -3  5   17 o 575.189 29.741  405.508   41.159  375.444   58.843  434.306   57.593  548.107 44.861  591.532 40.574  -43.42590      60.48731 
1 1 1 -3  5   18 o 87.096  16.807  9.5082    3.4060  4.6770    5.5404  12.443    4.3184  69.162  25.360  99.663  18.632  -30.50179      31.46914 
1 1 1 -3  5   19 o 332.293 27.784  136.092   22.085  136.092   22.085  0.0000    0.0000  332.293 27.784  ?       ?       0.000000       27.78389 
1 1 1 -3  5   20 o 511.278 26.773  321.384   32.932  314.382   47.693  327.765   45.529  500.216 39.821  512.133 37.075  -11.91724      54.40832 
1 1 1 -3  5   21 f 238.785 13.279  69.376    7.6252  67.430    14.138  70.174    9.0551  232.922 25.562  239.780 15.729  -6.858597      30.01344 
1 1 1 -3  5   22 o 507.282 37.814  327.528   45.978  0.0000    0.0000  327.528   45.978  ?       ?       507.282 37.814  0.000000       37.81396 
1 1 1 -3  5   23 o 247.764 16.544  75.284    9.8392  77.969    15.725  73.557    12.613  249.163 26.550  243.526 21.680  5.637512       34.27713 
1 1 1 -3  5   24 o 503.509 27.685  319.308   33.524  325.911   49.634  313.770   45.460  495.790 41.857  489.501 38.785  6.289215       57.06379 
1 1 1 -3  5   25 o 358.785 34.788  168.464   29.756  168.464   29.756  0.0000    0.0000  358.785 34.788  ?       ?       0.000000       34.78820 
1 1 1 -3  5   26 o 196.288 12.887  47.285    6.0732  56.917    12.376  44.230    6.9701  211.090 24.754  189.145 15.397  21.94524       29.15222 
1 1 1 -3  5   27 o 192.520 14.177  45.784    6.5429  57.119    14.281  42.773    7.3608  208.101 29.230  185.249 16.635  22.85144       33.63264 
1 1 1 -3  5   28 o 162.053 14.353  32.645    5.5573  0.0000    0.0000  32.645    5.5573  ?       ?       162.053 14.353  0.000000       14.35276 
1 1 1 -3  5   29 o 98.897  16.292  12.479    3.7546  20.869    8.8693  10.648    4.1442  122.557 30.179  90.218  19.589  32.33932       35.97967 
1 1 1 -3  5   30 o 57.381  19.050  4.0340    3.0805  -1.5627   8.1655  4.9627    3.3263  61.004  27.231  62.494  19.721  -1.489906      33.62214 
1 1 1 -3  6   1  o 363.586 17.323  160.589   15.162  158.547   19.059  164.111   25.024  360.562 21.999  365.600 28.578  -5.037659      36.06452 
1 1 1 -3  6   2  o 553.945 30.836  376.609   41.076  0.0000    0.0000  376.609   41.076  ?       ?       553.945 30.836  0.000000       30.83566 
1 1 1 -3  6   3  o 43.067  14.015  2.1631    1.6705  3.1739    2.4066  1.2232    2.3207  51.992  16.814  41.220  16.107  10.77189       23.28398 
1 1 1 -3  6   4  o 310.328 17.809  117.265   13.287  122.330   18.790  112.199   18.791  315.715 24.852  302.033 26.023  13.68228       35.98357 
1 1 1 -3  6   5  f 425.512 32.385  224.257   33.019  224.257   33.019  0.0000    0.0000  425.512 32.385  ?       ?       0.000000       32.38480 
1 1 1 -3  6   6  o 477.435 19.737  278.084   22.701  290.700   32.102  265.467   32.105  485.791 27.484  463.696 28.821  22.09485       39.82491 
1 1 1 -3  6   7  o 521.395 20.359  331.979   25.579  333.491   36.154  330.463   36.193  519.557 28.938  517.116 29.108  2.440857       41.04487 
1 1 1 -3  6   8  o 588.578 43.192  439.029   60.948  0.0000    0.0000  439.029   60.948  ?       ?       588.578 43.192  0.000000       43.19238 
1 1 1 -3  6   9  o 358.144 18.098  156.318   15.598  158.253   32.387  155.734   17.798  354.585 38.447  356.942 20.743  -2.356445      43.68620 
1 1 1 -3  6   10 o 207.201 13.807  52.227    6.8673  53.305    9.8416  51.204    9.5871  208.504 19.788  204.333 19.677  4.170715       27.90634 
1 1 1 -3  6   11 o 427.802 22.190  223.022   22.840  238.864   32.379  207.333   32.222  440.945 30.605  410.117 32.817  30.82800       44.87376 
1 1 1 -3  6   12 o 616.241 33.589  465.666   49.783  465.666   49.783  0.0000    0.0000  616.241 33.589  ?       ?       0.000000       33.58875 
1 1 1 -3  6   13 o 976.449 47.400  1180.45   111.405 1196.37   157.698 1164.59   157.404 970.573 67.725  956.939 68.587  13.63324       96.38917 
1 1 1 -3  6   14 o 499.965 22.180  303.927   26.706  317.769   43.265  295.408   33.944  508.447 35.469  491.692 28.720  16.75525       45.63823 
1 1 1 -3  6   15 o 140.359 18.152  24.270    6.0071  0.0000    0.0000  24.270    6.0071  ?       ?       140.359 18.152  0.000000       18.15191 
1 1 1 -3  6   16 o 178.871 13.440  38.936    5.7613  35.924    8.2798  41.763    8.0219  170.810 20.486  184.690 18.228  -13.87967      27.42193 
1 1 1 -3  6   17 o 532.470 24.147  346.042   30.960  328.053   39.758  373.754   49.347  516.252 32.058  549.290 37.436  -33.03827      49.28598 
1 1 1 -3  6   18 o 887.719 64.877  1026.24   138.082 1026.24   138.082 0.0000    0.0000  887.719 64.877  ?       ?       0.000000       64.87670 
1 1 1 -3  6   19 o 518.567 21.060  328.131   26.311  318.513   37.572  337.386   36.856  507.807 30.792  523.243 29.293  -15.43582      42.49957 
1 1 1 -3  6   20 o 116.153 11.831  16.512    3.2714  12.701    6.1579  18.011    3.8613  99.850  25.468  121.136 13.429  -21.28603      28.79119 
1 1 1 -3  6   21 o 169.871 13.341  35.245    5.4275  0.0000    0.0000  35.245    5.4275  ?       ?       169.871 13.341  0.000000       13.34130 
1 1 1 -3  6   22 f 212.528 12.156  55.017    6.2113  62.773    11.766  52.021    7.3133  224.906 21.949  206.190 14.790  18.71634       26.46710 
1 1 1 -3  6   23 o 237.898 13.727  69.172    7.8505  62.671    14.794  71.720    9.2621  221.983 28.244  241.736 15.960  -19.75316      32.44143 
1 1 1 -3  6   24 o 220.923 16.893  60.248    8.9416  60.248    8.9416  0.0000    0.0000  220.923 16.893  ?       ?       0.000000       16.89281 
1 1 1 -3  6   25 o 389.880 20.254  189.238   18.999  181.129   25.795  198.855   28.090  375.777 28.649  392.852 29.840  -17.07541      41.36633 
1 1 1 -3  6   26 o 232.921 16.342  67.260    9.1315  65.603    15.240  68.189    11.406  223.993 28.850  232.800 20.503  -8.807648      35.39383 
1 1 1 -3  6   27 o 222.024 21.393  62.741    11.325  0.0000    0.0000  62.741    11.325  ?       ?       222.024 21.393  0.000000       21.39322 
1 1 1 -3  6   28 o 80.671  17.184  8.4114    3.2442  7.2667    6.1533  8.8521    3.8179  77.098  26.900  82.266  19.519  -5.167747      33.23576 
1 1 1 -3  6   29 o 185.625 15.654  43.250    6.9501  39.798    12.434  44.819    8.3816  168.600 31.712  187.448 18.774  -18.84767      36.85248 
1 1 1 -3  6   30 o 337.830 41.669  172.963   33.266  172.963   33.266  0.0000    0.0000  337.830 41.669  ?       ?       0.000000       41.66949 
1 1 1 -3  7   1  o 520.480 29.477  332.423   36.888  0.0000    0.0000  332.423   36.888  ?       ?       520.480 29.477  0.000000       29.47667 
1 1 1 -3  7   2  o 675.310 26.654  557.866   43.370  545.064   61.305  570.692   61.365  662.786 38.478  678.648 37.601  -15.86115      53.79942 
1 1 1 -3  7   3  o 235.754 9.1761  67.297    5.2127  65.239    7.3278  69.405    7.4169  231.737 13.152  239.074 12.898  -7.336548      18.42079 
1 1 1 -3  7   4  o 567.615 27.311  395.815   37.316  395.815   37.316  0.0000    0.0000  567.615 27.311  ?       ?       0.000000       27.31082 
1 1 1 -3  7   5  o 431.409 22.860  228.028   23.724  220.583   33.528  235.493   33.574  420.835 33.270  435.332 32.172  -14.49670      46.28132 
1 1 1 -3  7   6  o 654.479 26.438  526.786   41.688  571.310   58.990  482.366   58.921  676.193 36.268  619.139 39.627  57.05359       53.71827 
1 1 1 -3  7   7  o 376.318 19.576  172.950   17.724  197.913   37.365  165.702   20.134  395.866 39.629  367.564 22.801  28.30176       45.71991 
1 1 1 -3  7   8  o 346.098 27.495  147.766   22.785  0.0000    0.0000  147.766   22.785  ?       ?       346.098 27.495  0.000000       27.49499 
1 1 1 -3  7   9  o 472.041 18.939  271.065   21.539  275.857   30.464  266.275   30.457  474.409 26.706  465.941 27.194  8.467987       38.11467 
1 1 1 -3  7   10 o 432.558 22.435  228.023   23.349  237.181   33.011  218.854   33.029  439.235 31.336  421.490 32.715  17.74500       45.30150 
1 1 1 -3  7   11 o 314.722 25.317  121.199   19.074  121.199   19.074  0.0000    0.0000  314.722 25.317  ?       ?       0.000000       25.31669 
1 1 1 -3  7   12 o 965.816 46.777  1153.98   108.747 1151.39   153.845 1156.57   153.738 952.517 67.335  954.814 67.121  -2.296814      95.07450 
1 1 1 -3  7   13 o 210.041 14.315  53.616    7.2154  48.897    10.162  58.415    10.246  199.650 21.418  218.668 19.617  -19.01794      29.04424 
1 1 1 -3  7   14 o 810.024 57.339  826.717   111.406 0.0000    0.0000  826.717   111.406 ?       ?       810.024 57.339  0.000000       57.33868 
1 1 1 -3  7   15 o 366.433 16.907  163.057   14.916  150.826   24.475  170.284   18.814  350.276 29.208  373.899 20.926  -23.62347      35.93020 
1 1 1 -3  7   16 o 787.952 35.284  765.024   66.951  710.766   85.930  848.847   106.805 753.239 47.495  818.906 54.330  -65.66718      72.16344 
1 1 1 -3  7   17 o 337.182 27.089  139.816   21.866  139.816   21.866  0.0000    0.0000  337.182 27.089  ?       ?       0.000000       27.08933 
1 1 1 -3  7   18 o 504.304 30.160  313.600   36.552  313.460   44.799  313.880   63.219  501.435 37.273  493.430 53.947  8.004852       65.57112 
1 1 1 -3  7   19 o 138.024 11.410  23.225    3.7681  23.139    5.0266  23.336    5.6931  137.202 15.443  137.437 17.559  -0.2341919     23.38354 
1 1 1 -3  7   20 o 661.558 49.216  569.721   78.043  0.0000    0.0000  569.721   78.043  ?       ?       661.558 49.216  0.000000       49.21630 
1 1 1 -3  7   21 o 92.628  14.301  10.674    3.0953  10.683    5.3120  10.670    3.8086  91.438  23.827  91.960  17.798  -0.5216599     29.74031 
1 1 1 -3  7   22 o 459.251 20.095  259.779   22.226  282.784   28.944  226.722   34.696  476.475 25.252  420.895 34.446  55.57935       42.71077 
1 1 1 -3  7   23 o 378.650 32.357  184.372   29.296  184.372   29.296  0.0000    0.0000  378.650 32.357  ?       ?       0.000000       32.35672 
1 1 1 -3  7   24 o 301.906 15.603  112.081   11.334  121.611   20.496  107.883   13.603  308.546 27.813  294.790 19.218  13.75565       33.80684 
1 1 1 -3  7   25 o 237.627 14.343  69.507    8.1903  71.202    11.337  67.656    11.845  238.432 19.876  231.710 21.417  6.721924       29.21876 
1 1 1 -3  7   26 o 150.061 18.027  28.377    6.4003  0.0000    0.0000  28.377    6.4003  ?       ?       150.061 18.027  0.000000       18.02714 
1 1 1 -3  7   27 o 140.347 16.007  24.740    5.3267  27.450    10.609  23.826    6.1595  140.706 31.960  136.553 19.214  4.152924       37.29099 
1 1 1 -3  7   28 o 100.876 17.398  13.074    4.0841  23.708    9.0087  10.323    4.5820  131.113 29.209  88.223  21.672  42.89035       36.37049 
1 1 1 -3  7   29 f 291.929 33.381  119.848   23.104  119.848   23.104  0.0000    0.0000  291.929 33.381  ?       ?       0.000000       33.38128 
1 1 1 -3  8   1  o 617.966 24.568  466.822   36.580  458.722   51.719  474.930   51.745  608.515 35.357  619.477 34.738  -10.96216      49.56651 
1 1 1 -3  8   2  o 22.787  10.476  -1.0051   1.3206  -1.2369   1.8373  -0.7574   1.8994  27.377  12.499  29.592  13.176  -2.215107      18.16170 
1 1 1 -3  8   3  o 575.913 42.596  418.925   58.806  418.925   58.806  0.0000    0.0000  575.913 42.596  ?       ?       0.000000       42.59613 
1 1 1 -3  8   4  o 778.850 37.746  758.753   70.764  758.753   70.764  0.0000    0.0000  778.850 37.746  ?       ?       0.000000       37.74599 
1 1 1 -3  8   5  f 390.495 21.292  186.640   19.997  205.208   28.262  168.024   28.299  407.201 28.937  367.147 32.254  40.05353       43.33210 
1 1 1 -3  8   6  o 429.631 20.156  225.374   20.848  254.695   34.044  207.781   26.371  453.257 31.304  410.695 26.742  42.56146       41.17092 
1 1 1 -3  8   7  o 169.844 13.852  35.185    5.6305  0.0000    0.0000  35.185    5.6305  ?       ?       169.844 13.852  0.000000       13.85153 
1 1 1 -3  8   8  o 457.506 15.794  253.995   17.419  294.196   24.739  214.468   24.531  491.488 20.897  418.789 24.368  72.69901       32.10078 
1 1 1 -3  8   9  o 153.275 9.7832  28.510    3.6013  33.148    5.4102  24.821    4.8258  164.941 13.710  142.502 14.217  22.43884       19.75058 
1 1 1 -3  8   10 o 204.190 20.504  51.067    9.9712  51.067    9.9712  0.0000    0.0000  204.190 20.504  ?       ?       0.000000       20.50437 
1 1 1 -3  8   11 o 145.693 10.081  25.772    3.5239  25.547    4.7928  26.036    5.1990  144.674 13.893  145.935 14.968  -1.260712      20.42179 
1 1 1 -3  8   12 o 503.146 18.373  307.078   22.280  308.775   29.269  304.739   34.356  503.654 24.141  499.503 28.609  4.150604       37.43386 
1 1 1 -3  8   13 o 543.738 39.348  365.175   51.304  0.0000    0.0000  365.175   51.304  ?       ?       543.738 39.348  0.000000       39.34828 
1 1 1 -3  8   14 o 550.062 21.966  368.171   29.112  366.715   41.143  369.631   41.197  546.737 31.301  548.937 31.215  -2.199951      44.20498 
1 1 1 -3  8   15 o 567.200 24.554  392.540   33.544  392.305   42.885  392.911   53.838  565.073 31.561  562.595 39.897  2.477539       50.87074 
1 1 1 -3  8   16 o 651.507 30.900  521.628   48.464  536.321   55.819  476.640   97.676  658.905 35.218  602.435 68.366  56.47064       76.90354 
1 1 1 -3  8   17 o 319.395 16.731  124.138   12.856  124.138   12.856  0.0000    0.0000  319.395 16.731  ?       ?       0.000000       16.73061 
1 1 1 -3  8   18 o 395.990 21.371  191.842   20.356  193.206   28.957  190.508   28.620  394.662 30.631  391.930 30.486  2.731567       43.21688 
1 1 1 -3  8   19 o 528.010 31.263  347.219   39.674  0.0000    0.0000  347.219   39.674  ?       ?       528.010 31.263  0.000000       31.26346 
1 1 1 -3  8   20 o 304.834 18.815  113.992   13.780  102.117   19.946  124.834   19.059  285.152 29.394  317.136 25.097  -31.98416      38.65065 
1 1 1 -3  8   21 o 275.030 13.867  92.298    9.1777  98.417    12.000  83.673    14.246  283.103 17.645  259.378 22.987  23.72479       28.97834 
1 1 1 -3  8   22 o 408.224 25.784  209.065   25.281  209.679   31.918  208.031   41.416  404.027 33.009  393.167 44.409  10.85977       55.33368 
1 1 1 -3  8   23 o 233.894 15.374  67.295    8.6334  70.114    9.8994  58.339    17.644  238.168 17.335  209.045 36.275  29.12343       40.20404 
1 1 1 -3  8   24 o 349.118 20.986  152.458   17.607  142.027   26.053  161.226   23.888  328.398 33.321  354.194 28.167  -25.79605      43.63127 
1 1 1 -3  8   25 o 134.667 17.918  22.874    5.6810  0.0000    0.0000  22.874    5.6810  ?       ?       134.667 17.918  0.000000       17.91790 
1 1 1 -3  8   26 o 167.592 14.118  34.849    5.6591  28.987    7.7721  41.465    8.2563  149.755 22.165  180.943 19.193  -31.18806      29.31993 
1 1 1 -3  8   27 o 40.422  17.339  -0.0048   3.0306  -1.2221   6.5837  0.3225    3.4137  55.828  24.713  43.827  18.588  12.00136       30.92279 
1 1 1 -3  8   28 o 237.859 31.655  78.408    17.727  78.408    17.727  0.0000    0.0000  237.859 31.655  ?       ?       0.000000       31.65480 
1 1 1 -3  9   1  o 478.419 25.053  281.001   28.835  287.615   40.747  274.367   40.812  480.078 35.405  468.411 36.374  11.66660       50.76057 
1 1 1 -3  9   2  o 108.903 9.8771  14.466    2.5687  13.986    3.6065  14.961    3.6593  106.427 14.406  110.189 14.077  -3.762680      20.14161 
1 1 1 -3  9   3  o 440.267 33.674  241.770   35.521  241.770   35.521  0.0000    0.0000  440.267 33.674  ?       ?       0.000000       33.67430 
1 1 1 -3  9   4  o 434.958 23.177  231.873   24.250  237.348   34.270  226.382   34.319  436.846 32.732  426.236 33.623  10.61060       46.92434 
1 1 1 -3  9   5  o 188.537 10.203  43.129    4.6269  42.855    6.5968  43.395    6.4912  187.418 14.697  188.646 14.360  -1.228943      20.54818 
1 1 1 -3  9   6  o 378.787 22.596  175.446   20.570  0.0000    0.0000  175.446   20.570  ?       ?       378.787 22.596  0.000000       22.59649 
1 1 1 -3  9   7  o 188.776 12.024  43.285    5.4516  47.778    6.9489  36.095    8.7914  198.090 14.633  170.956 21.796  27.13448       26.25245 
1 1 1 -3  9   8  o 135.220 8.9074  22.189    2.8917  21.115    4.1819  23.173    4.0028  131.438 13.364  137.893 12.148  -6.455612      18.06041 
1 1 1 -3  9   9  o 261.823 23.780  83.926    14.868  83.926    14.868  0.0000    0.0000  261.823 23.780  ?       ?       0.000000       23.78039 
1 1 1 -3  9   10 o 135.814 15.239  22.596    4.9105  23.369    6.8283  21.769    7.0667  137.228 21.301  132.060 23.000  5.167679       31.34864 
1 1 1 -3  9   11 o 697.771 34.370  596.394   57.721  593.899   81.594  598.893   81.665  691.076 49.227  694.060 49.053  -2.983948      69.49457 
1 1 1 -3  9   12 o 411.577 31.362  207.997   30.928  0.0000    0.0000  207.997   30.928  ?       ?       411.577 31.362  0.000000       31.36161 
1 1 1 -3  9   13 o 438.776 26.639  235.429   28.086  247.496   48.924  229.498   34.301  444.329 46.286  431.667 33.168  12.66211       56.94299 
1 1 1 -3  9   14 o 109.162 15.875  14.737    4.0613  10.901    5.5713  19.086    5.9328  92.957  24.488  123.736 20.583  -30.77915      31.98965 
1 1 1 -3  9   15 o 277.924 16.801  94.008    11.220  94.793    15.827  93.215    15.909  277.951 23.815  275.546 24.159  2.404877       33.92358 
1 1 1 -3  9   16 f 258.863 23.020  82.319    14.237  82.319    14.237  0.0000    0.0000  258.863 23.020  ?       ?       0.000000       23.02012 
1 1 1 -3  9   17 o 233.181 12.893  66.081    7.2297  67.574    9.0258  63.409    12.077  235.388 15.977  226.856 22.340  8.532303       27.46544 
1 1 1 -3  9   18 o 643.568 37.443  521.220   57.924  564.490   100.944 499.977   70.728  643.486 65.907  622.721 47.402  20.76453       81.18291 
1 1 1 -3  9   19 o 326.946 17.937  130.831   14.104  130.759   19.105  130.918   20.909  324.928 24.535  324.287 26.950  0.6411133      36.44574 
1 1 1 -3  9   20 o 292.317 15.179  104.408   10.676  116.422   17.978  97.864    13.268  305.835 24.555  281.833 19.623  24.00143       31.43264 
1 1 1 -3  9   21 o 307.392 15.318  115.709   11.332  131.751   19.032  106.898   14.105  324.586 24.467  293.946 19.995  30.63974       31.59769 
1 1 1 -3  9   22 o 184.036 17.899  42.043    7.8522  42.043    7.8522  0.0000    0.0000  184.036 17.899  ?       ?       0.000000       17.89888 
1 1 1 -3  9   23 o 503.810 28.247  324.667   34.219  314.762   49.146  333.988   47.674  478.887 42.965  497.240 40.052  -18.35294      58.73788 
1 1 1 -3  9   24 o 218.678 21.395  60.464    11.151  0.0000    0.0000  60.464    11.151  ?       ?       218.678 21.395  0.000000       21.39477 
1 1 1 -3  9   25 o 190.330 15.464  45.059    7.0446  48.444    11.139  42.803    9.0941  193.338 24.407  183.255 20.930  10.08293       32.15276 
1 1 1 -3  9   26 o 269.652 15.146  90.345    9.8204  90.248    12.980  90.476    15.019  266.509 20.326  264.458 23.777  2.050323       31.28080 
1 1 1 -3  9   27 o 131.166 28.940  23.772    8.9181  23.772    8.9181  0.0000    0.0000  131.166 28.940  ?       ?       0.000000       28.93976 
1 1 1 -3  10  1  o 461.444 19.072  259.733   21.201  256.454   29.963  263.021   30.004  456.029 27.340  461.963 27.020  -5.933868      38.43956 
1 1 1 -3  10  2  o 272.837 24.523  91.817    15.981  91.817    15.981  0.0000    0.0000  272.837 24.523  ?       ?       0.000000       24.52286 
1 1 1 -3  10  3  o 474.849 24.993  276.642   28.552  295.104   40.379  258.181   40.377  486.966 34.570  454.273 37.140  32.69269       50.73967 
1 1 1 -3  10  4  o 231.641 15.796  65.382    8.7809  62.417    12.340  68.424    12.498  225.099 23.031  235.946 22.201  -10.84764      31.98956 
1 1 1 -3  10  5  o 739.578 41.511  680.955   73.821  0.0000    0.0000  680.955   73.821  ?       ?       739.578 41.511  0.000000       41.51100 
1 1 1 -3  10  6  o 510.998 22.808  318.077   28.067  317.866   45.334  318.209   35.740  507.028 37.296  509.647 29.169  -2.619232      47.34808 
1 1 1 -3  10  7  o 553.762 28.063  374.490   37.395  376.088   52.855  372.888   52.915  551.706 39.953  549.270 40.182  2.436157       56.66428 
1 1 1 -3  10  8  o 212.323 21.865  55.256    11.048  55.256    11.048  0.0000    0.0000  212.323 21.865  ?       ?       0.000000       21.86548 
1 1 1 -3  10  9  o 536.041 27.337  350.310   35.261  336.680   49.765  364.052   49.969  522.605 39.741  543.940 38.296  -21.33441      55.19025 
1 1 1 -3  10  10 o 929.798 45.453  1068.79   101.721 1056.18   143.775 1081.42   143.936 912.722 65.687  924.114 64.929  -11.39172      92.36057 
1 1 1 -3  10  11 o 443.872 33.525  242.305   35.661  0.0000    0.0000  242.305   35.661  ?       ?       443.872 33.525  0.000000       33.52537 
1 1 1 -3  10  12 o 92.755  18.639  10.804    4.0288  15.348    5.6394  6.0679    5.7577  110.497 21.914  74.696  26.024  35.80097       34.02164 
1 1 1 -3  10  13 o 405.731 18.957  200.185   18.517  203.390   23.405  194.823   30.276  408.103 23.859  397.596 31.806  10.50699       39.76077 
1 1 1 -3  10  14 o 466.503 24.281  265.917   27.252  255.510   38.479  276.389   38.601  454.181 35.371  472.909 34.037  -18.72855      49.08854 
1 1 1 -3  10  15 o 182.072 21.267  40.887    9.1723  40.887    9.1723  0.0000    0.0000  182.072 21.267  ?       ?       0.000000       21.26688 
1 1 1 -3  10  16 o 90.805  15.449  10.281    3.2656  6.5275    4.6780  13.849    4.5607  73.713  23.403  105.173 18.644  -31.45996      29.92164 
1 1 1 -3  10  17 o 234.396 13.391  66.862    7.5462  66.163    9.3473  68.171    12.787  232.631 16.755  234.902 22.836  -2.271332      28.32389 
1 1 1 -3  10  18 o 460.865 35.419  268.493   39.107  0.0000    0.0000  268.493   39.107  ?       ?       460.865 35.419  0.000000       35.41924 
1 1 1 -3  10  19 f 257.521 16.483  81.251    10.194  81.662    14.611  80.861    14.230  256.121 23.906  255.022 23.372  1.098755       33.43232 
1 1 1 -3  10  20 o 336.004 19.560  139.312   15.798  143.899   22.630  134.951   22.064  337.726 28.006  326.878 28.236  10.84799       39.76942 
1 1 1 -3  10  21 o 538.664 33.806  374.879   43.741  374.879   43.741  0.0000    0.0000  538.664 33.806  ?       ?       0.000000       33.80570 
1 1 1 -3  10  22 o 124.035 14.300  19.070    4.2040  27.451    7.1731  14.685    5.1884  147.327 20.741  107.015 20.832  40.31188       29.39615 
1 1 1 -3  10  23 o 99.630  17.174  12.592    3.9817  18.090    6.1628  8.6527    5.2167  118.283 22.401  81.986  24.487  36.29706       33.18792 
1 1 1 -3  10  24 o 54.610  20.599  2.8552    3.7051  10.222    7.9953  0.8405    4.1812  89.951  30.695  49.828  20.818  40.12288       37.08865 
1 1 1 -3  10  25 o 333.104 17.699  138.936   14.182  136.802   18.406  142.054   22.250  326.085 23.538  327.808 28.394  -1.722504      36.88174 
1 1 1 -3  10  26 o 204.784 16.132  52.601    7.9114  49.704    9.8025  58.014    13.399  196.515 20.986  208.230 27.311  -11.71478      34.44288 
1 1 1 -3  10  27 o 32.307  15.267  -3.4058   3.1329  -1.6424   4.9519  -4.5827   4.0455  47.084  21.098  36.213  17.182  10.87067       27.20947 
1 1 1 -3  11  1  o 406.983 31.736  205.366   30.936  205.366   30.936  0.0000    0.0000  406.983 31.736  ?       ?       0.000000       31.73582 
1 1 1 -3  11  2  o 271.230 13.212  89.310    8.6254  91.825    12.180  86.780    12.216  274.295 18.501  266.519 19.113  7.775879       26.60054 
1 1 1 -3  11  3  o 179.784 11.408  39.258    4.9261  45.539    7.1752  33.659    6.7751  193.225 15.511  165.699 17.186  27.52605       23.15050 
1 1 1 -3  11  4  o 417.848 20.923  212.607   21.040  0.0000    0.0000  212.607   21.040  ?       ?       417.848 20.923  0.000000       20.92294 
1 1 1 -3  11  5  o 446.120 18.304  241.633   19.672  248.256   27.876  235.063   27.764  450.956 25.711  438.648 26.339  12.30807       36.80758 
1 1 1 -3  11  6  o 323.927 18.812  127.568   14.649  131.058   20.733  124.089   20.700  327.222 26.470  318.220 27.205  9.001465       37.95725 
1 1 1 -3  11  7  o 1221.35 59.994  1869.37   176.358 1806.79   249.356 1931.99   249.460 1175.74 88.497  1219.24 85.286  -43.50195      122.9039 
1 1 1 -3  11  8  o 438.559 33.158  236.014   34.847  236.014   34.847  0.0000    0.0000  438.559 33.158  ?       ?       0.000000       33.15773 
1 1 1 -3  11  9  o 444.246 23.307  240.279   24.909  237.946   35.128  242.637   35.326  440.132 33.307  444.507 33.157  -4.375275      46.99726 
1 1 1 -3  11  10 o 664.423 33.018  541.183   52.798  510.307   74.588  572.189   74.746  639.412 48.684  678.473 45.903  -39.06134      66.91212 
1 1 1 -3  11  11 o 625.217 45.092  487.025   67.606  0.0000    0.0000  487.025   67.606  ?       ?       625.217 45.092  0.000000       45.09197 
1 1 1 -3  11  12 o 233.727 19.146  66.734    10.709  70.846    17.809  64.405    13.403  238.513 31.713  228.678 24.667  9.835617       40.17720 
1 1 1 -3  11  13 o 491.271 22.405  294.318   26.503  296.138   42.733  293.180   33.786  488.749 36.479  488.721 28.762  0.2801514E-01  46.45354 
1 1 1 -3  11  14 f 517.124 30.470  329.477   37.872  329.477   37.872  0.0000    0.0000  517.124 30.470  ?       ?       0.000000       30.46980 
1 1 1 -3  11  15 o 389.702 18.277  185.084   17.147  183.631   21.630  187.541   28.133  387.030 23.256  389.130 30.182  -2.100189      38.10265 
1 1 1 -3  11  16 o 530.605 27.221  347.603   34.754  349.704   49.084  345.491   49.215  526.176 38.914  522.763 39.283  3.412659       55.29415 
1 1 1 -3  11  17 o 251.077 17.877  77.275    10.765  0.0000    0.0000  77.275    10.765  ?       ?       251.077 17.877  0.000000       17.87692 
1 1 1 -3  11  18 o 133.883 12.065  21.935    3.8581  23.196    4.6392  19.108    6.9470  137.361 14.194  122.343 24.376  15.01797       28.20772 
1 1 1 -3  11  19 o 455.292 24.423  258.143   26.747  259.127   37.928  257.170   37.725  448.808 35.288  447.146 35.231  1.662781       49.86432 
1 1 1 -3  11  20 f 290.325 26.443  106.582   18.331  106.582   18.331  0.0000    0.0000  290.325 26.443  ?       ?       0.000000       26.44286 
1 1 1 -3  11  21 o 388.133 18.129  186.227   16.941  197.820   21.765  168.407   26.984  397.386 22.782  360.784 31.289  36.60175       38.70420 
1 1 1 -3  11  22 o 182.561 15.933  41.328    6.9523  41.250    9.9466  41.403    9.7214  179.672 23.493  180.272 22.849  -0.5997314     32.77188 
1 1 1 -3  11  23 o 109.803 36.818  16.176    11.501  0.0000    0.0000  16.176    11.501  ?       ?       109.803 36.818  0.000000       36.81769 
1 1 1 -3  11  24 o 176.069 16.146  38.763    6.7870  39.373    10.468  38.320    8.9148  173.011 25.852  172.625 21.882  0.3862000      33.86976 
1 1 1 -3  11  25 o 207.271 16.240  53.844    8.0618  53.114    12.402  54.378    10.609  200.109 26.308  205.391 21.724  -5.281937      34.11798 
1 1 1 -3  11  26 f 214.173 26.836  61.336    13.572  61.336    13.572  0.0000    0.0000  214.173 26.836  ?       ?       0.000000       26.83617 
1 1 1 -3  12  1  o 437.347 18.031  232.477   18.997  227.459   26.845  237.510   26.887  431.024 25.918  440.601 25.384  -9.576843      36.27774 
1 1 1 -3  12  2  f 732.049 31.685  657.232   55.865  634.100   89.474  672.012   71.518  709.317 52.624  736.670 40.367  -27.35291      66.32301 
1 1 1 -3  12  3  o 484.247 28.115  286.759   32.728  0.0000    0.0000  286.759   32.728  ?       ?       484.247 28.115  0.000000       28.11537 
1 1 1 -3  12  4  o 512.867 22.947  319.975   28.340  318.289   45.776  321.023   36.088  508.247 37.572  512.473 29.290  -4.226196      47.64024 
1 1 1 -3  12  5  o 678.859 33.818  564.040   55.251  561.963   78.095  566.122   78.177  672.810 48.402  675.359 48.266  -2.549133      68.35445 
1 1 1 -3  12  6  o 462.360 21.151  259.713   23.547  254.291   29.872  268.610   38.267  456.538 27.226  467.878 34.111  -11.34058      43.64480 
1 1 1 -3  12  7  f 681.254 48.672  576.463   79.524  576.463   79.524  0.0000    0.0000  681.254 48.672  ?       ?       0.000000       48.67220 
1 1 1 -3  12  8  o 1159.39 66.946  1708.69   186.587 1715.43   228.549 1695.21   323.098 1146.24 83.154  1090.07 125.033 56.17297       150.1592 
1 1 1 -3  12  9  o 787.205 38.974  763.934   73.839  756.467   104.366 771.418   104.483 774.756 56.179  782.713 55.655  -7.956299      79.07951 
1 1 1 -3  12  10 o 378.712 22.691  174.954   20.651  0.0000    0.0000  174.954   20.651  ?       ?       378.712 22.691  0.000000       22.69085 
1 1 1 -3  12  11 o 531.943 23.533  345.039   30.147  323.709   48.499  358.470   38.485  510.480 39.664  540.654 29.597  -30.17450      49.48971 
1 1 1 -3  12  12 o 174.794 15.345  37.306    6.4099  34.007    13.284  38.308    7.3182  163.243 34.773  176.864 17.362  -13.62134      38.86665 
1 1 1 -3  12  13 o 756.808 43.597  718.369   79.319  718.369   79.319  0.0000    0.0000  756.808 43.597  ?       ?       0.000000       43.59650 
1 1 1 -3  12  14 o 517.987 26.796  329.976   33.395  323.663   47.074  336.373   47.384  507.965 38.676  518.155 38.146  -10.18994      54.32246 
1 1 1 -3  12  15 o 228.644 18.268  64.080    10.000  59.720    12.327  72.474    17.103  219.535 23.629  240.303 30.143  -20.76883      38.30035 
1 1 1 -3  12  16 o 221.211 16.676  59.939    8.8405  0.0000    0.0000  59.939    8.8405  ?       ?       221.211 16.676  0.000000       16.67634 
1 1 1 -3  12  17 o 385.675 18.467  182.372   17.145  182.630   21.626  181.935   28.130  384.152 23.430  379.992 30.931  4.159790       38.80265 
1 1 1 -3  12  18 o 333.332 19.285  136.952   15.453  142.641   21.846  131.254   21.862  336.887 27.088  322.464 28.371  14.42361       39.22619 
1 1 1 -3  12  19 o 364.495 22.289  165.434   19.520  165.434   19.520  0.0000    0.0000  364.495 22.289  ?       ?       0.000000       22.28894 
1 1 1 -3  12  20 f 139.098 15.648  24.014    5.1637  32.852    7.6641  16.667    6.9878  161.712 20.061  112.881 26.154  48.83128       32.96179 
1 1 1 -3  12  21 o 185.043 15.804  42.416    6.9928  44.360    9.9526  40.520    9.8272  186.900 22.510  178.164 23.413  8.735840       32.47868 
1 1 1 -3  12  22 o 153.664 23.028  30.435    8.2802  0.0000    0.0000  30.435    8.2802  ?       ?       153.664 23.028  0.000000       23.02830 
1 1 1 -3  12  23 o 408.192 23.053  212.911   22.626  202.756   32.159  222.864   31.839  384.840 34.996  406.551 32.715  -21.71097      47.90576 
1 1 1 -3  12  24 o 311.660 23.242  125.386   17.362  135.744   21.124  103.821   30.480  320.177 27.597  254.077 51.456  66.09985       58.38912 
1 1 1 -3  12  25 o 171.210 25.108  38.891    10.070  38.891    10.070  0.0000    0.0000  171.210 25.108  ?       ?       0.000000       25.10814 
1 1 1 -3  13  1  o 615.716 27.472  462.594   40.734  484.295   65.470  448.887   52.031  624.990 43.665  604.236 35.828  20.75458       56.48280 
1 1 1 -3  13  2  o 432.951 25.122  228.558   26.145  0.0000    0.0000  228.558   26.145  ?       ?       432.951 25.122  0.000000       25.12159 
1 1 1 -3  13  3  o 1006.01 39.321  1242.36   95.316  1263.97   134.788 1220.73   134.806 1006.39 55.693  988.372 56.733  18.01837       79.50109 
1 1 1 -3  13  4  o 927.435 45.491  1061.50   101.546 1096.79   143.586 1026.20   143.629 932.829 64.148  900.753 66.517  32.07550       92.40876 
1 1 1 -3  13  5  o 512.272 23.383  319.149   28.843  310.587   36.694  332.991   46.656  504.064 30.293  520.329 37.390  -16.26559      48.12140 
1 1 1 -3  13  6  o 655.333 47.147  533.260   74.094  533.260   74.094  0.0000    0.0000  655.333 47.147  ?       ?       0.000000       47.14722 
1 1 1 -3  13  7  o 543.287 20.311  358.507   26.593  355.290   34.917  362.951   41.037  539.589 26.888  544.341 31.359  -4.752319      41.30825 
1 1 1 -3  13  8  f 804.546 39.894  799.230   77.247  806.399   109.178 792.042   109.310 799.000 56.973  791.436 57.603  7.563843       81.01847 
1 1 1 -3  13  9  o 391.678 31.141  188.824   29.205  0.0000    0.0000  188.824   29.205  ?       ?       391.678 31.141  0.000000       31.14081 
1 1 1 -3  13  10 o 522.116 27.001  333.575   33.920  327.693   47.871  339.505   48.069  513.779 38.882  523.209 38.320  -9.430603      54.59184 
1 1 1 -3  13  11 o 457.707 20.965  255.295   23.105  241.480   37.285  263.907   29.438  441.306 35.290  464.117 26.381  -22.81119      44.06050 
1 1 1 -3  13  12 o 752.038 42.863  709.151   77.500  709.151   77.500  0.0000    0.0000  752.038 42.863  ?       ?       0.000000       42.86333 
1 1 1 -3  13  13 o 130.682 15.642  21.023    4.8371  19.710    6.1711  23.114    7.7893  125.475 21.121  135.385 24.743  -9.910255      32.53165 
1 1 1 -3  13  14 o 242.755 19.267  72.315    11.199  66.050    13.773  84.542    19.241  230.583 25.148  259.356 31.365  -28.77371      40.20144 
1 1 1 -3  13  15 o 343.427 22.240  145.291   18.340  0.0000    0.0000  145.291   18.340  ?       ?       343.427 22.240  0.000000       22.23988 
1 1 1 -3  13  16 o 240.999 13.979  70.887    8.0983  71.103    9.9890  70.472    13.833  240.670 17.307  237.642 24.460  3.027481       29.96422 
1 1 1 -3  13  17 o 218.224 16.256  58.526    8.5027  52.220    11.832  65.261    12.228  203.715 24.551  228.744 22.430  -25.02910      33.25443 
1 1 1 -3  13  18 o 174.991 22.325  38.553    9.2172  38.553    9.2172  0.0000    0.0000  174.991 22.325  ?       ?       0.000000       22.32511 
1 1 1 -3  13  19 o 84.014  19.482  9.0669    3.8747  10.571    5.2182  7.2187    5.7847  90.303  23.657  77.599  26.112  12.70444       35.23472 
1 1 1 -3  13  20 o 122.558 14.935  18.696    4.3279  14.971    6.4717  21.710    5.8210  106.744 25.469  131.095 18.940  -24.35082      31.73990 
1 1 1 -3  13  21 o 349.055 30.523  160.275   25.463  0.0000    0.0000  160.275   25.463  ?       ?       349.055 30.523  0.000000       30.52324 
1 1 1 -3  13  22 o 257.755 17.371  83.030    10.746  85.535    15.239  80.552    15.156  257.159 24.855  249.020 25.573  8.138992       35.66187 
1 1 1 -3  13  23 o 177.614 16.385  39.573    6.9467  34.152    9.7817  45.090    9.8671  160.324 26.174  186.822 22.318  -26.49753      34.39694 
1 1 1 -3  13  24 o 131.626 19.626  22.347    6.0464  22.347    6.0464  0.0000    0.0000  131.626 19.626  ?       ?       0.000000       19.62615 
1 1 1 -3  14  1  o 503.671 30.300  310.069   36.674  301.000   63.392  314.631   44.962  489.502 54.568  505.835 37.075  -16.33295      65.97205 
1 1 1 -3  14  2  o 503.909 37.472  312.287   45.260  0.0000    0.0000  312.287   45.260  ?       ?       503.909 37.472  0.000000       37.47156 
1 1 1 -3  14  3  o 987.577 38.356  1196.13   91.276  1150.90   129.034 1241.44   129.133 960.253 55.901  998.639 53.759  -38.38660      77.55647 
1 1 1 -3  14  4  o 359.382 20.424  157.087   17.648  149.163   24.871  165.121   25.045  348.662 29.833  367.218 28.472  -18.55609      41.23942 
1 1 1 -3  14  5  o 877.666 62.872  975.804   132.336 975.804   132.336 0.0000    0.0000  877.666 62.872  ?       ?       0.000000       62.87170 
1 1 1 -3  14  6  o 499.553 20.896  303.393   25.146  296.123   35.457  310.750   35.666  491.666 30.014  503.840 29.450  -12.17416      42.04932 
1 1 1 -3  14  7  o 56.110  21.562  2.5337    4.1070  3.1621    5.5108  1.7486    6.1596  64.183  24.893  62.842  25.662  1.341377       35.75152 
1 1 1 -3  14  8  o 599.089 43.852  447.398   62.986  0.0000    0.0000  447.398   62.986  ?       ?       599.089 43.852  0.000000       43.85193 
1 1 1 -3  14  9  f 778.375 31.313  743.797   58.723  711.228   82.940  776.535   83.153  753.984 45.780  789.096 43.821  -35.11237      63.37230 
1 1 1 -3  14  10 o 278.209 17.850  94.335    11.926  83.423    16.655  105.819   17.085  259.893 26.934  293.577 24.324  -33.68332      36.29158 
1 1 1 -3  14  11 o 194.643 22.460  46.794    10.361  46.794    10.361  0.0000    0.0000  194.643 22.460  ?       ?       0.000000       22.45991 
1 1 1 -3  14  12 o 356.507 15.832  154.654   13.593  134.617   19.035  175.503   19.416  330.805 23.997  378.633 21.327  -47.82840      32.10460 
1 1 1 -3  14  13 o 154.728 14.407  29.320    5.3200  26.430    6.6766  34.346    8.8045  145.933 19.433  166.012 22.550  -20.07883      29.76856 
1 1 1 -3  14  14 o 300.543 26.849  112.528   19.276  0.0000    0.0000  112.528   19.276  ?       ?       300.543 26.849  0.000000       26.84926 
1 1 1 -3  14  15 o 63.082  20.325  4.7623    3.5186  5.3626    5.2676  4.2787    4.7281  70.207  24.857  64.580  23.466  5.627159       34.18422 
1 1 1 -3  14  16 o 254.926 14.532  79.503    8.9065  82.249    11.094  74.524    14.938  258.431 17.892  243.318 25.824  15.11383       31.41656 
1 1 1 -3  14  17 o 189.322 22.385  45.044    10.034  45.044    10.034  0.0000    0.0000  189.322 22.385  ?       ?       0.000000       22.38501 
1 1 1 -3  14  18 o 326.474 16.603  131.290   13.043  136.624   21.262  128.070   16.516  327.711 27.117  320.290 21.484  7.421478       34.59596 
1 1 1 -3  14  19 o 211.436 16.392  55.372    8.3020  51.014    11.427  60.244    12.083  199.946 24.161  217.861 23.335  -17.91534      33.58956 
1 1 1 -3  14  20 o 56.586  23.421  1.4450    5.2218  0.0000    0.0000  1.4450    5.2218  ?       ?       56.586  23.421  0.000000       23.42115 
1 1 1 -3  14  21 o 65.932  21.316  5.3904    3.8680  5.8251    4.8560  4.6358    6.3976  69.711  23.918  69.735  26.882  -0.2421570E-01 35.98169 
1 1 1 -3  14  22 o 62.318  21.325  4.6286    3.8597  -0.4660   5.3077  10.346    5.6228  51.746  22.568  88.126  25.176  -36.37978      33.81076 
1 1 1 -3  14  23 f 143.510 24.691  27.349    8.2463  27.349    8.2463  0.0000    0.0000  143.510 24.691  ?       ?       0.000000       24.69147 
1 1 1 -3  15  1  o 1042.87 57.998  1360.65   145.448 0.0000    0.0000  1360.65   145.448 ?       ?       1042.87 57.998  0.000000       57.99775 
1 1 1 -3  15  2  o 762.851 37.788  714.746   69.377  701.933   98.079  727.578   98.150  749.030 54.612  763.134 53.615  -14.10406      76.53117 
1 1 1 -3  15  3  o 239.396 16.636  69.729    9.5551  70.987    13.357  68.410    13.674  240.664 23.280  236.043 24.344  4.620255       33.68368 
1 1 1 -3  15  4  o 663.120 38.338  542.031   61.114  542.031   61.114  0.0000    0.0000  663.120 38.338  ?       ?       0.000000       38.33780 
1 1 1 -3  15  5  o 903.190 39.584  1006.66   86.103  979.663   110.427 1048.54   137.518 884.045 51.969  906.774 63.213  -22.72888      81.83325 
1 1 1 -3  15  6  o 887.322 35.408  968.467   75.698  987.775   107.035 949.147   107.071 887.908 50.136  869.628 51.225  18.28040       71.67727 
1 1 1 -3  15  7  o 657.844 48.004  543.060   75.715  0.0000    0.0000  543.060   75.715  ?       ?       657.844 48.004  0.000000       48.00418 
1 1 1 -3  15  8  o 729.540 32.126  654.626   56.443  626.376   90.292  672.746   72.314  702.054 53.679  735.391 40.892  -33.33716      67.48057 
1 1 1 -3  15  9  o 386.017 21.674  181.999   20.117  178.195   28.278  185.896   28.626  379.603 31.129  387.859 30.824  -8.255920      43.80785 
1 1 1 -3  15  10 o 237.107 23.869  69.368    13.478  69.368    13.478  0.0000    0.0000  237.107 23.869  ?       ?       0.000000       23.86894 
1 1 1 -3  15  11 o 269.831 13.640  88.531    8.8568  90.427    12.331  86.511    12.730  271.814 18.908  265.616 19.998  6.197906       27.52152 
1 1 1 -3  15  12 o 135.702 16.857  22.755    5.4038  32.016    7.3342  11.757    7.9925  160.847 19.270  97.563  30.539  63.28349       36.11077 
1 1 1 -3  15  13 o 119.688 22.048  18.119    6.1363  0.0000    0.0000  18.119    6.1363  ?       ?       119.688 22.048  0.000000       22.04820 
1 1 1 -3  15  14 o 110.433 16.803  15.222    4.3389  15.571    5.5479  14.671    6.9623  110.702 21.534  106.599 27.022  4.103477       34.55265 
1 1 1 -3  15  15 f 310.986 19.076  119.282   14.253  127.217   20.111  111.273   20.204  318.166 26.420  296.428 28.586  21.73758       38.92537 
1 1 1 -3  15  16 o 251.807 16.450  78.031    9.9458  83.976    14.944  73.304    13.326  258.460 24.231  241.785 23.110  16.67462       33.48476 
1 1 1 -3  15  17 o 85.333  20.419  9.3793    4.1504  15.919    5.7727  2.3816    5.9713  111.216 22.277  62.695  25.390  48.52157       33.77747 
1 1 1 -3  15  18 o 70.939  20.278  6.4246    3.6468  11.227    5.4660  2.5721    4.8957  92.697  24.177  58.745  23.259  33.95192       33.54866 
1 1 1 -3  15  19 o 291.147 27.573  110.020   19.150  0.0000    0.0000  110.020   19.150  ?       ?       291.147 27.573  0.000000       27.57261 
1 1 1 -3  15  20 o 293.530 15.565  106.823   10.991  94.498    17.903  114.277   13.923  268.225 28.062  301.565 19.223  -33.34079      34.01521 
1 1 1 -3  15  21 o 163.405 17.007  33.617    6.6111  31.574    8.6829  36.434    10.198  155.278 23.929  165.705 26.374  -10.42703      35.61212 
1 1 1 -3  15  22 o 50.157  21.252  0.5859    4.4555  0.5859    4.4555  0.0000    0.0000  50.157  21.252  ?       ?       0.000000       21.25248 
1 1 1 -3  16  1  o 1067.59 42.055  1406.08   108.182 1409.55   153.007 1402.61   152.980 1057.11 60.202  1054.39 60.349  2.720825       85.24261 
1 1 1 -3  16  2  o 610.599 24.638  454.143   36.245  461.876   51.224  446.389   51.292  613.075 34.751  602.470 35.420  10.60510       49.62058 
1 1 1 -3  16  3  o 530.252 39.362  348.025   50.030  348.025   50.030  0.0000    0.0000  530.252 39.362  ?       ?       0.000000       39.36198 
1 1 1 -3  16  4  o 960.742 38.691  1138.90   89.559  959.129   126.493 1319.60   126.819 867.777 60.762  1025.92 51.366  -158.1456      79.56400 
1 1 1 -3  16  5  o 250.202 17.267  76.254    10.366  65.447    14.433  87.770    14.898  230.199 26.449  267.595 23.292  -37.39540      35.24318 
1 1 1 -3  16  6  o 199.172 24.203  49.022    11.399  0.0000    0.0000  49.022    11.399  ?       ?       199.172 24.203  0.000000       24.20260 
1 1 1 -3  16  7  o 438.584 23.750  235.172   25.054  215.702   35.312  254.908   35.552  416.725 35.434  454.177 32.641  -37.45181      48.17679 
1 1 1 -3  16  8  o 578.608 26.260  410.523   36.587  414.784   58.778  407.827   46.747  574.369 42.694  573.742 33.900  0.6270752      54.51563 
1 1 1 -3  16  9  o 270.361 20.640  89.616    13.370  89.150    16.285  90.579    23.418  268.592 25.416  267.298 37.303  1.294067       45.13908 
1 1 1 -3  16  10 o 324.875 21.913  129.648   17.087  129.648   17.087  0.0000    0.0000  324.875 21.913  ?       ?       0.000000       21.91336 
1 1 1 -3  16  11 o 464.595 29.003  268.480   32.368  254.337   55.615  275.725   39.805  436.923 53.862  467.436 35.538  -30.51364      64.53007 
1 1 1 -3  16  12 o 335.145 22.894  138.826   18.413  0.0000    0.0000  138.826   18.413  ?       ?       335.145 22.894  0.000000       22.89378 
1 1 1 -3  16  13 o 171.437 14.666  36.067    6.0119  34.067    7.5042  39.650    10.045  165.625 19.118  177.508 24.059  -11.88260      30.72972 
1 1 1 -3  16  14 o 116.556 19.056  17.111    5.1770  17.170    7.2962  17.051    7.3469  114.989 26.782  114.545 27.010  0.4444122      38.03718 
1 1 1 -3  16  15 o 194.607 14.146  46.481    6.6009  42.888    8.1784  53.196    11.180  185.801 18.477  205.670 22.905  -19.86948      29.42824 
1 1 1 -3  16  16 o 186.758 23.550  44.265    10.383  44.265    10.383  0.0000    0.0000  186.758 23.550  ?       ?       0.000000       23.55047 
1 1 1 -3  16  17 f 465.393 22.077  271.855   24.735  263.509   39.915  277.057   31.515  442.375 37.734  464.242 28.252  -21.86646      47.13857 
1 1 1 -3  16  18 o 74.432  25.853  6.5659    5.6800  0.0000    0.0000  6.5659    5.6800  ?       ?       74.432  25.853  0.000000       25.85277 
1 1 1 -3  16  19 o 68.650  20.764  6.0081    3.7336  3.8780    4.9945  8.7060    5.6210  62.996  23.882  82.052  25.600  -19.05570      35.01003 
1 1 1 -3  16  20 o 100.350 18.727  13.004    4.3701  16.748    6.1671  9.2279    6.1935  112.478 23.471  84.122  26.953  28.35593       35.73976 
1 1 1 -3  16  21 o 161.539 24.187  34.326    9.1428  34.326    9.1428  0.0000    0.0000  161.539 24.187  ?       ?       0.000000       24.18654 
1 1 1 -3  17  1  o 667.630 33.618  547.438   54.011  559.014   76.386  535.862   76.381  668.981 47.606  654.411 48.694  14.57043       68.09921 
1 1 1 -3  17  2  o 488.428 29.042  292.337   34.091  292.337   34.091  0.0000    0.0000  488.428 29.042  ?       ?       0.000000       29.04177 
1 1 1 -3  17  3  o 104.519 18.732  13.652    4.5530  14.311    6.1772  12.869    6.7370  106.315 24.561  100.985 27.079  5.330597       36.55853 
1 1 1 -3  17  4  o 340.665 14.365  140.794   11.788  134.982   16.606  146.696   16.735  332.627 20.783  346.934 20.065  -14.30673      28.88872 
1 1 1 -3  17  5  o 691.885 50.744  606.285   84.172  0.0000    0.0000  606.285   84.172  ?       ?       691.885 50.744  0.000000       50.74406 
1 1 1 -3  17  6  o 295.825 18.835  106.780   13.382  70.561    18.628  145.404   19.236  237.051 33.480  344.517 23.264  -107.4661      40.76963 
1 1 1 -3  17  7  o 110.197 18.040  15.140    4.6336  18.035    9.1811  14.151    5.3673  118.829 31.498  105.829 21.735  13.00009       38.26958 
1 1 1 -3  17  8  o 489.050 26.374  294.671   31.024  212.014   43.683  378.791   44.068  406.408 45.291  551.475 33.254  -145.0669      56.18765 
1 1 1 -3  17  9  o 429.887 33.052  231.503   34.039  231.503   34.039  0.0000    0.0000  429.887 33.052  ?       ?       0.000000       33.05156 
1 1 1 -3  17  10 o 605.198 24.653  451.934   35.945  428.313   50.702  475.805   50.968  581.849 36.274  614.705 34.482  -32.85492      50.04847 
1 1 1 -3  17  11 o 329.082 19.780  133.200   15.642  136.969   21.997  129.344   22.248  330.778 27.802  320.862 29.035  9.915985       40.19901 
1 1 1 -3  17  12 o 391.371 24.736  190.828   23.252  0.0000    0.0000  190.828   23.252  ?       ?       391.371 24.736  0.000000       24.73559 
1 1 1 -3  17  13 o 87.827  22.695  9.9183    4.8465  5.1187    6.6182  15.469    7.1169  73.083  27.539  109.021 27.145  -35.93797      38.66826 
1 1 1 -3  17  14 o 108.527 16.372  14.751    4.1562  11.495    5.7433  18.332    6.0220  94.166  24.890  119.883 21.601  -25.71744      32.95680 
1 1 1 -3  17  15 o 281.416 26.434  100.917   17.749  100.917   17.749  0.0000    0.0000  281.416 26.434  ?       ?       0.000000       26.43371 
1 1 1 -3  17  16 o 149.620 13.704  27.643    4.8951  27.324    6.5587  28.044    7.3548  147.291 18.878  148.506 21.108  -1.215012      28.31789 
1 1 1 -3  17  17 o 165.725 25.805  35.836    9.9885  0.0000    0.0000  35.836    9.9885  ?       ?       165.725 25.805  0.000000       25.80480 
1 1 1 -3  17  18 o 170.094 16.624  36.210    6.7394  34.694    9.0791  38.070    10.058  163.565 23.680  170.746 25.151  -7.180954      34.54460 
1 1 1 -3  17  19 o 234.402 17.275  68.930    9.7074  74.098    13.680  63.689    13.777  238.981 24.038  219.803 26.495  19.17821       35.77436 
1 1 1 -3  17  20 o 128.816 18.548  21.230    5.6024  21.230    5.6024  0.0000    0.0000  128.816 18.548  ?       ?       0.000000       18.54832 
1 1 1 -3  18  1  o 975.291 71.723  1242.38   167.697 1242.38   167.697 0.0000    0.0000  975.291 71.723  ?       ?       0.000000       71.72327 
1 1 1 -3  18  2  o 179.219 18.671  39.404    7.9604  37.250    9.8868  43.374    13.422  173.207 24.312  185.742 31.026  -12.53551      39.41669 
1 1 1 -3  18  3  o 437.943 20.483  233.704   21.596  183.761   34.924  264.627   27.481  383.579 38.221  465.152 24.558  -81.57349      45.43076 
1 1 1 -3  18  4  o 318.914 21.346  124.381   16.341  0.0000    0.0000  124.381   16.341  ?       ?       318.914 21.346  0.000000       21.34639 
1 1 1 -3  18  5  o 177.704 19.309  38.867    8.1510  43.593    14.092  36.491    9.9923  185.349 32.685  171.002 24.937  14.34680       41.11200 
1 1 1 -3  18  6  o 277.700 13.223  93.701    8.8394  82.895    12.121  105.976   12.918  260.134 19.441  294.533 18.257  -34.39926      26.67002 
1 1 1 -3  18  7  o 265.322 18.188  86.162    11.580  56.911    15.984  118.477   16.800  211.841 32.271  310.270 22.583  -98.42923      39.38751 
1 1 1 -3  18  8  o 111.173 27.993  15.877    7.5074  15.877    7.5074  0.0000    0.0000  111.173 27.993  ?       ?       0.000000       27.99281 
1 1 1 -3  18  9  o 204.731 14.676  51.251    7.2059  19.175    11.171  74.106    9.4300  121.877 35.689  246.123 15.956  -124.2459      39.09373 
1 1 1 -3  18  10 o 393.001 20.851  190.395   19.713  175.179   33.801  198.238   24.267  367.792 38.644  399.094 25.316  -31.30188      46.19815 
1 1 1 -3  18  11 o 331.070 28.995  138.667   22.942  0.0000    0.0000  138.667   22.942  ?       ?       331.070 28.995  0.000000       28.99527 
1 1 1 -3  18  12 o 418.721 17.357  215.487   17.508  209.508   24.692  221.534   24.830  408.888 25.135  420.853 24.544  -11.96500      35.13108 
1 1 1 -3  18  13 o 156.107 16.853  30.263    6.2511  33.333    8.6288  26.874    9.0682  162.196 22.653  143.882 27.100  18.31398       35.32055 
1 1 1 -3  18  14 o 338.365 31.306  148.789   25.284  148.789   25.284  0.0000    0.0000  338.365 31.306  ?       ?       0.000000       31.30646 
1 1 1 -3  18  15 o 128.769 16.453  20.765    4.9982  10.595    7.5650  28.644    6.6585  91.229  29.834  150.859 18.681  -59.62968      35.19983 
1 1 1 -3  18  16 o 217.122 21.160  59.757    10.951  23.939    18.531  78.980    13.575  130.297 46.571  248.930 22.843  -118.6325      51.87170 
1 1 1 -3  18  17 f 98.422  22.103  12.716    5.1231  15.164    8.4216  11.278    6.4548  105.561 31.008  92.139  27.168  13.42236       41.22622 
1 1 1 -3  18  18 o 98.249  21.052  12.660    4.8433  14.948    6.5404  9.8833    7.2069  105.333 25.903  87.312  29.143  18.02057       38.99034 
1 1 1 -3  19  1  o 321.474 28.016  127.429   21.526  127.429   21.526  0.0000    0.0000  321.474 28.016  ?       ?       0.000000       28.01551 
1 1 1 -3  19  2  o 560.778 29.060  386.908   39.208  411.311   55.528  362.643   55.370  573.294 40.378  536.826 43.085  36.46814       59.04783 
1 1 1 -3  19  3  o 514.242 27.246  325.283   33.705  245.993   47.559  405.292   47.775  439.532 45.475  570.905 34.828  -131.3725      57.27983 
1 1 1 -3  19  4  o 372.773 30.568  172.680   27.269  0.0000    0.0000  172.680   27.269  ?       ?       372.773 30.568  0.000000       30.56844 
1 1 1 -3  19  5  o 422.600 23.506  219.540   23.888  148.445   33.607  292.140   33.961  340.341 41.777  485.442 29.112  -145.1003      50.91943 
1 1 1 -3  19  6  o 192.072 17.225  45.293    7.9026  27.162    10.714  66.924    11.703  145.149 31.483  232.954 21.035  -87.80466      37.86351 
1 1 1 -3  19  7  o 51.783  21.039  1.3495    4.1156  1.3495    4.1156  0.0000    0.0000  51.783  21.039  ?       ?       0.000000       21.03937 
1 1 1 -3  19  8  o 466.630 21.309  268.176   23.943  195.583   38.273  314.854   30.690  387.513 41.558  503.662 25.320  -116.1488      48.66386 
1 1 1 -3  19  9  o 166.349 20.716  34.555    8.1398  22.074    9.8254  61.861    14.533  129.788 31.647  220.901 27.871  -91.11235      42.16973 
1 1 1 -3  19  10 f 323.351 28.802  132.503   22.249  0.0000    0.0000  132.503   22.249  ?       ?       323.351 28.802  0.000000       28.80224 
1 1 1 -3  19  11 o 180.131 17.170  40.174    7.3769  25.117    10.018  58.010    10.903  138.044 30.838  215.474 21.235  -77.43039      37.44203 
1 1 1 -3  19  12 o 359.845 17.905  159.952   15.506  103.038   24.727  196.843   19.908  277.613 37.880  397.729 20.805  -120.1165      43.21741 
1 1 1 -3  19  13 o 221.361 27.008  63.112    14.135  63.112    14.135  0.0000    0.0000  221.361 27.008  ?       ?       0.000000       27.00788 
1 1 1 -3  19  14 o 225.445 17.804  63.362    9.6117  44.719    13.289  83.815    13.919  183.113 31.176  257.088 22.657  -73.97482      38.53971 
1 1 1 -3  19  15 o 219.240 15.305  59.572    8.0501  34.556    12.407  77.761    10.579  158.669 33.445  249.584 17.672  -90.91467      37.82641 
1 1 1 -3  19  16 o 150.984 28.677  30.634    10.071  0.0000    0.0000  30.634    10.071  ?       ?       150.984 28.677  0.000000       28.67674 
1 1 1 -3  19  17 o 94.071  20.725  11.603    4.5796  11.177    5.8025  12.307    7.4576  91.391  25.391  95.540  29.434  -4.148888      38.87286 
1 1 1 -3  20  1  o 944.450 56.431  1159.26   128.083 1183.79   222.124 1147.04   156.771 879.337 106.819 920.611 71.086  -41.27411      128.3105 
1 1 1 -3  20  2  o 263.906 17.801  85.128    11.275  83.022    16.035  87.187    15.857  258.788 26.018  265.512 25.033  -6.723938      36.10553 
1 1 1 -3  20  3  o 685.768 40.526  595.796   66.796  0.0000    0.0000  595.796   66.796  ?       ?       685.768 40.526  0.000000       40.52600 
1 1 1 -3  20  4  o 246.665 14.558  74.181    8.6307  41.073    13.626  96.365    11.153  178.954 32.745  280.880 16.521  -101.9260      36.67628 
1 1 1 -3  20  5  o 420.871 19.602  217.121   19.863  149.909   31.759  260.301   25.456  341.523 39.230  459.617 23.014  -118.0930      45.48235 
1 1 1 -3  20  6  o 129.754 26.351  21.580    7.9725  21.580    7.9725  0.0000    0.0000  129.754 26.351  ?       ?       0.000000       26.35066 
1 1 1 -3  20  7  o 373.390 20.187  171.821   18.130  167.994   31.198  173.773   22.278  361.128 36.275  373.558 24.843  -12.43033      43.96638 
1 1 1 -3  20  8  o 56.282  19.705  3.4773    3.3033  3.5695    3.9372  3.2582    6.0707  58.947  21.415  65.871  25.957  -6.923576      33.65020 
1 1 1 -3  20  9  o 142.224 25.803  26.004    8.5337  0.0000    0.0000  26.004    8.5337  ?       ?       142.224 25.803  0.000000       25.80346 
1 1 1 -3  20  10 o 31.659  14.976  -3.4995   3.0297  -6.5916   3.7462  2.3466    5.1511  31.536  15.352  59.343  23.739  -27.80643      28.27033 
1 1 1 -3  20  11 o 239.607 13.375  70.369    7.7064  43.092    10.556  101.501   11.277  183.805 24.389  286.897 16.349  -103.0922      29.36147 
1 1 1 -3  20  12 o 130.553 28.314  22.597    8.6666  22.597    8.6666  0.0000    0.0000  130.553 28.314  ?       ?       0.000000       28.31362 
1 1 1 -3  20  13 o 215.350 18.133  57.980    9.3398  36.898    12.818  81.845    13.637  164.562 33.405  253.902 22.480  -89.34047      40.26430 
1 1 1 -3  20  14 o 229.454 18.589  66.059    10.209  39.586    13.819  97.876    15.149  168.995 35.022  277.041 22.853  -108.0463      41.81860 
1 1 1 -3  20  15 o 284.891 21.566  103.414   14.723  0.0000    0.0000  103.414   14.723  ?       ?       284.891 21.566  0.000000       21.56634 
1 1 1 -3  20  16 o 101.914 21.537  13.642    5.1329  15.797    6.4190  9.8215    8.5482  108.619 24.997  88.751  31.641  19.86772       40.32362 
1 1 1 -3  21  1  f 232.596 17.391  66.246    9.6950  72.871    13.877  59.929    13.550  242.521 24.017  219.170 26.122  23.35114       35.48460 
1 1 1 -3  21  2  o 248.787 19.452  76.064    11.591  0.0000    0.0000  76.064    11.591  ?       ?       248.787 19.452  0.000000       19.45209 
1 1 1 -3  21  3  o 231.247 12.863  65.125    7.1530  58.879    10.165  71.252    10.067  218.565 19.468  241.056 17.416  -22.49184      26.12139 
1 1 1 -3  21  4  o 88.324  23.702  9.9555    5.1591  -0.6458   6.9383  23.065    7.7155  60.087  26.008  134.656 24.641  -74.56847      35.82707 
1 1 1 -3  21  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  21  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -3  22  1  o 266.193 26.158  88.482    16.594  0.0000    0.0000  88.482    16.594  ?       ?       266.193 26.158  0.000000       26.15800 
1 1 1 -3  22  2  o 228.313 17.777  64.106    9.7216  33.199    13.553  96.863    13.953  158.747 36.172  280.079 20.783  -121.3322      41.71735 
1 1 1 -3  22  3  o 153.264 14.962  28.904    5.4658  26.232    6.9329  33.292    8.8848  144.725 20.408  162.574 23.302  -17.84908      30.97565 
1 1 1 -3  22  4  f 143.226 22.397  25.926    7.4908  25.926    7.4908  0.0000    0.0000  143.226 22.397  ?       ?       0.000000       22.39656 
1 1 1 -3  22  5  o 237.907 17.953  69.862    10.236  50.730    14.428  89.244    14.523  197.925 31.230  267.391 22.712  -69.46541      38.61486 
1 1 1 -3  22  6  o 260.038 18.348  83.608    11.445  66.160    16.083  101.509   16.291  226.546 30.153  284.382 23.950  -57.83542      38.50724 
1 1 1 -3  22  7  o 78.396  26.195  7.4120    5.8224  0.0000    0.0000  7.4120    5.8224  ?       ?       78.396  26.195  0.000000       26.19488 
1 1 1 -3  22  8  o 109.915 19.110  15.360    4.8871  10.377    5.8871  26.406    8.7649  89.480  25.823  142.405 26.468  -52.92525      36.97866 
1 1 1 -3  22  9  o 171.986 17.864  36.973    7.3096  19.688    10.287  54.601    10.388  120.350 33.944  208.126 20.960  -87.77557      39.89352 
1 1 1 -3  22  10 o 126.968 29.136  21.637    8.7413  21.637    8.7413  0.0000    0.0000  126.968 29.136  ?       ?       0.000000       29.13585 
1 1 1 -3  22  11 o 141.593 16.536  25.136    5.5463  15.426    8.2220  33.245    7.5131  106.791 30.423  161.974 19.612  -55.18365      36.19641 
1 1 1 -3  22  12 o 212.872 14.191  56.096    7.2514  41.485    9.7406  74.262    10.861  179.200 23.048  242.958 18.659  -63.75764      29.65391 
1 1 1 -3  22  13 o 81.421  29.098  7.9723    7.2338  0.0000    0.0000  7.9723    7.2338  ?       ?       81.421  29.098  0.000000       29.09798 
1 1 1 -3  23  1  o 185.316 17.546  42.411    7.7564  41.518    11.046  43.280    10.894  180.940 26.034  185.136 25.014  -4.195450      36.10326 
1 1 1 -3  23  2  o 302.199 20.077  112.923   14.565  76.160    20.489  150.480   20.709  241.219 36.306  346.931 24.890  -105.7118      44.01892 
1 1 1 -3  23  3  o 131.812 18.026  21.711    5.5862  21.711    5.5862  0.0000    0.0000  131.812 18.026  ?       ?       0.000000       18.02613 
1 1 1 -3  23  4  o 82.593  20.791  8.7646    4.1423  17.063    6.6188  3.4216    5.3110  114.836 24.614  63.370  24.475  51.46596       34.71132 
1 1 1 -3  23  5  o 262.432 18.797  85.413    11.831  45.054    16.578  127.297   16.888  181.762 38.951  319.129 22.056  -137.3673      44.76193 
1 1 1 -3  23  6  o 74.302  26.463  6.1974    5.9779  0.0000    0.0000  6.1974    5.9779  ?       ?       74.302  26.463  0.000000       26.46279 
1 1 1 -3  23  7  o 156.128 17.039  30.419    6.3185  21.211    7.6319  50.483    11.266  127.303 25.718  198.879 23.944  -71.57516      35.13899 
1 1 1 -3  23  8  o 178.357 17.520  39.755    7.4467  26.460    10.339  54.087    10.735  139.883 31.388  206.479 21.866  -66.59586      38.25369 
1 1 1 -3  23  9  o 54.779  23.612  -0.0444   5.6728  -0.0444   5.6728  0.0000    0.0000  54.779  23.612  ?       ?       0.000000       23.61241 
1 1 1 -3  23  10 o 86.232  20.598  9.7124    4.2293  4.1146    5.4819  17.943    6.6473  65.359  24.962  116.567 24.405  -51.20744      34.90987 
1 1 1 -3  23  11 o 88.359  22.903  10.320    4.9255  6.8808    6.5338  14.847    7.4965  76.782  27.628  104.524 28.792  -27.74152      39.90371 
1 1 1 -3  24  1  o 68.894  22.717  5.6710    4.3827  2.5946    6.3415  8.4841    6.0640  64.913  26.210  82.923  26.679  -18.01078      37.39950 
1 1 1 -3  24  2  o 253.289 28.796  82.177    17.296  82.177    17.296  0.0000    0.0000  253.289 28.796  ?       ?       0.000000       28.79594 
1 1 1 -3  24  3  o 97.082  17.276  11.925    3.9007  1.1685    5.4671  23.080    5.5673  57.310  23.864  135.914 17.363  -78.60360      29.51166 
1 1 1 -3  24  4  o 78.568  22.224  7.9266    4.4032  1.8690    6.0958  14.536    6.3673  61.715  25.401  105.353 25.344  -43.63735      35.88221 
1 1 1 -3  24  5  o 195.516 25.350  49.119    11.684  0.0000    0.0000  49.119    11.684  ?       ?       195.516 25.350  0.000000       25.34970 
1 1 1 -3  24  6  o 230.594 18.209  66.363    10.055  47.603    14.072  85.930    14.372  188.574 32.056  260.089 23.129  -71.51421      39.52873 
1 1 1 -3  24  7  o 82.879  19.774  8.9117    3.9012  17.001    6.5350  4.4330    4.8627  113.667 24.534  64.705  23.753  48.96190       34.14861 
1 1 1 -3  24  8  o 248.535 40.748  87.797    23.603  87.797    23.603  0.0000    0.0000  248.535 40.748  ?       ?       0.000000       40.74754 
1 1 1 -3  24  9  o 242.402 14.315  72.699    8.3398  60.750    11.586  85.548    12.014  217.695 22.362  260.540 19.236  -42.84500      29.49739 
1 1 1 -3  24  10 o 141.404 17.531  25.279    5.8566  18.841    8.2647  31.773    8.3005  117.429 29.260  156.620 22.606  -39.19099      36.97489 
1 1 1 -3  25  1  f 168.776 22.740  36.155    9.0303  36.155    9.0303  0.0000    0.0000  168.776 22.740  ?       ?       0.000000       22.74024 
1 1 1 -3  25  2  o 218.283 19.474  59.540    10.155  39.265    14.254  80.440    14.472  169.923 35.873  251.838 24.096  -81.91525      43.21421 
1 1 1 -3  25  3  o 108.386 18.694  14.952    4.7149  7.2530    6.4554  23.756    6.9028  78.650  27.545  136.266 21.710  -57.61549      35.07232 
1 1 1 -3  25  4  o 167.121 28.354  36.801    11.032  0.0000    0.0000  36.801    11.032  ?       ?       167.121 28.354  0.000000       28.35418 
1 1 1 -3  25  5  o 226.953 19.447  64.712    10.553  42.718    14.536  89.219    15.344  176.071 35.425  263.958 24.353  -87.88719      42.98867 
1 1 1 -3  25  6  o 146.274 20.089  27.270    6.9072  9.1292    8.2510  69.759    12.627  87.087  31.082  233.721 22.663  -146.6340      38.46649 
1 1 1 -3  25  7  o 203.672 28.137  54.942    13.466  54.942    13.466  0.0000    0.0000  203.672 28.137  ?       ?       0.000000       28.13704 
1 1 1 -3  25  8  o 242.325 14.703  72.772    8.5611  46.671    11.500  105.222   12.822  188.572 25.947  289.488 18.442  -100.9162      31.83342 
1 1 1 -3  26  1  o 64.393  26.421  2.2922    6.5689  -5.0975   8.7051  12.065    10.011  58.910  27.013  98.388  34.312  -39.47829      43.66949 
1 1 1 -3  26  2  o 359.656 23.513  164.206   20.304  112.103   28.801  215.683   28.628  280.426 43.987  406.985 29.333  -126.5590      52.87067 
1 1 1 -3  26  3  o 332.440 31.306  146.243   24.830  0.0000    0.0000  146.243   24.830  ?       ?       332.440 31.306  0.000000       31.30569 
1 1 1 -3  26  4  o 366.555 17.177  167.223   15.159  138.491   21.264  196.916   21.616  326.136 27.255  393.358 22.861  -67.22147      35.57288 
1 1 1 -3  26  5  f 70.250  24.721  5.7761    5.2038  2.6476    6.8687  9.9908    7.9726  65.870  27.021  88.956  30.642  -23.08588      40.85436 
1 1 1 -3  26  6  o 63.483  24.009  4.0040    5.0410  2.4840    5.5068  11.866    12.524  60.404  24.411  99.762  37.818  -39.35868      45.01221 
1 1 1 -3  27  1  o 110.339 23.107  15.944    5.9579  14.437    9.1791  17.040    7.8318  103.802 32.761  112.427 28.746  -8.624809      43.58435 
1 1 1 -3  27  2  o 87.598  31.356  9.2794    8.4035  0.0000    0.0000  9.2794    8.4035  ?       ?       87.598  31.356  0.000000       31.35577 
1 1 1 -3  27  3  o 141.550 22.124  25.919    7.3133  17.980    10.414  33.644    10.273  113.787 34.732  158.901 27.789  -45.11446      44.48085 
1 1 1 -3  28  1  o 343.563 32.264  158.856   26.448  0.0000    0.0000  158.856   26.448  ?       ?       343.563 32.264  0.000000       32.26413 
1 1 1 -2  -31 13 o 291.888 31.125  115.720   21.595  0.0000    0.0000  115.720   21.595  ?       ?       291.888 31.125  0.000000       31.12502 
1 1 1 -2  -31 14 o 247.940 21.271  78.779    12.609  83.901    16.454  71.491    19.627  251.126 27.594  223.074 37.791  28.05258       46.79312 
1 1 1 -2  -31 15 o 80.729  34.759  2.5317    12.267  -1.8588   15.962  8.8659    19.172  83.525  37.615  102.915 43.863  -19.38972      57.78317 
1 1 1 -2  -30 6  o 180.215 41.269  48.204    17.568  0.0000    0.0000  48.204    17.568  ?       ?       180.215 41.269  0.000000       41.26940 
1 1 1 -2  -30 7  o 60.730  26.635  -0.6299   7.4837  -13.2324  10.035  15.163    11.233  53.858  25.954  105.548 36.372  -51.68928      44.68237 
1 1 1 -2  -30 8  o 95.534  32.179  12.084    8.7850  17.826    12.206  5.9130    12.654  112.712 37.930  87.765  36.405  24.94735       52.57385 
1 1 1 -2  -30 9  o 158.636 28.669  33.973    10.576  33.973    10.576  0.0000    0.0000  158.636 28.669  ?       ?       0.000000       28.66857 
1 1 1 -2  -30 10 o 188.404 27.525  47.248    12.150  46.577    13.031  51.714    33.617  185.388 30.150  166.586 62.214  18.80261       69.13461 
1 1 1 -2  -30 11 o 45.734  22.171  -11.5555  7.5985  -7.7411   9.5278  -18.2204  12.594  57.891  27.127  58.444  28.381  -0.5527611     39.25995 
1 1 1 -2  -30 12 o 71.726  32.639  -4.3384   12.397  0.0000    0.0000  -4.3384   12.397  ?       ?       71.726  32.639  0.000000       32.63930 
1 1 1 -2  -30 13 o 202.975 26.450  54.348    12.653  62.289    21.251  49.986    15.749  202.893 44.602  188.079 35.996  14.81325       57.31532 
1 1 1 -2  -30 14 o 286.026 22.974  105.269   15.731  96.860    20.235  118.115   25.009  266.754 32.063  290.196 36.503  -23.44125      48.58454 
1 1 1 -2  -30 15 o 155.385 37.125  34.864    13.736  12.270    17.360  72.692    22.463  106.107 43.174  220.083 43.817  -113.9762      61.51368 
1 1 1 -2  -30 16 o 71.227  33.932  -14.9338  16.102  -14.9338  16.102  0.0000    0.0000  71.227  33.932  ?       ?       0.000000       33.93238 
1 1 1 -2  -30 17 o 118.125 34.740  19.894    10.565  26.647    14.771  12.821    15.118  133.102 41.495  103.816 40.945  29.28505       58.29527 
1 1 1 -2  -30 18 o 84.270  34.941  5.4318    11.651  14.715    16.974  -2.8375   16.020  108.951 43.254  82.526  37.376  26.42437       57.16504 
1 1 1 -2  -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -30 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -29 2  o 189.789 26.732  47.706    11.910  47.706    11.910  0.0000    0.0000  189.789 26.732  ?       ?       0.000000       26.73177 
1 1 1 -2  -29 3  f 233.891 23.259  70.624    12.960  92.684    17.252  42.046    19.635  265.059 27.352  163.653 47.140  101.4063       54.50013 
1 1 1 -2  -29 4  o 180.857 20.036  41.676    8.6019  47.756    10.627  30.122    14.650  191.978 23.412  142.684 40.597  49.29388       46.86360 
1 1 1 -2  -29 5  o 85.862  32.926  7.9351    9.5637  0.0000    0.0000  7.9351    9.5637  ?       ?       85.862  32.926  0.000000       32.92645 
1 1 1 -2  -29 6  o 172.239 23.385  38.399    9.4731  44.703    11.887  27.427    15.682  183.735 27.655  136.327 42.793  47.40819       50.95134 
1 1 1 -2  -29 7  o 72.361  29.107  4.0644    7.7889  9.6725    10.210  -3.7430   12.047  91.548  34.267  71.920  32.507  19.62781       47.23248 
1 1 1 -2  -29 8  o 157.615 29.117  33.307    10.672  26.122    13.087  47.569    18.437  135.092 38.348  179.635 43.070  -44.54320      57.66805 
1 1 1 -2  -29 9  o 81.227  31.806  6.2908    9.0656  10.538    9.9551  -14.3413  21.940  93.445  34.036  86.713  40.800  6.732330       53.13284 
1 1 1 -2  -29 10 o 221.783 20.015  62.145    10.601  61.711    14.110  62.708    16.066  216.813 27.579  215.866 31.777  0.9473419      42.07578 
1 1 1 -2  -29 11 o 95.618  32.434  11.795    8.9251  10.866    13.044  12.613    12.239  98.998  38.324  101.584 37.615  -2.585922      53.69917 
1 1 1 -2  -29 12 o 229.806 24.129  67.991    13.188  62.858    22.724  70.598    16.193  204.169 47.066  230.604 29.781  -26.43434      55.69669 
1 1 1 -2  -29 13 o 176.278 29.827  41.617    12.242  51.602    16.393  29.031    18.406  192.225 36.661  139.567 46.573  52.65840       59.27105 
1 1 1 -2  -29 14 o 161.762 31.560  35.598    11.882  34.063    14.850  38.331    19.812  153.495 39.758  157.893 47.847  -4.398010      62.20913 
1 1 1 -2  -29 15 o 82.403  36.676  -1.3927   14.700  -1.3927   14.700  0.0000    0.0000  82.403  36.676  ?       ?       0.000000       36.67570 
1 1 1 -2  -29 16 o 421.081 28.398  232.536   28.700  235.999   38.432  228.171   43.154  409.779 39.330  392.470 46.443  17.30884       60.85899 
1 1 1 -2  -29 17 o 217.325 22.461  60.555    11.615  54.736    15.897  67.219    17.013  199.148 34.302  222.294 32.675  -23.14667      47.37361 
1 1 1 -2  -29 18 o 249.406 33.889  85.294    19.878  0.0000    0.0000  85.294    19.878  ?       ?       249.406 33.889  0.000000       33.88882 
1 1 1 -2  -29 19 o 133.203 38.122  25.723    12.881  28.707    17.798  22.441    18.666  137.355 45.796  125.138 46.431  12.21631       65.21632 
1 1 1 -2  -29 20 o 109.501 35.193  16.717    10.554  10.265    14.052  25.066    15.984  98.154  39.228  129.592 43.403  -31.43799      58.50347 
1 1 1 -2  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -29 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -28 1  o 105.424 35.876  14.991    10.921  14.991    10.921  0.0000    0.0000  105.424 35.876  ?       ?       0.000000       35.87566 
1 1 1 -2  -28 2  o 374.095 21.393  177.305   19.241  166.643   23.815  197.348   32.652  356.861 27.862  378.848 36.137  -21.98633      45.63090 
1 1 1 -2  -28 3  o 160.433 26.069  33.808    9.7510  33.074    12.908  34.783    14.882  153.736 35.496  155.396 39.568  -1.660217      53.15592 
1 1 1 -2  -28 4  o 285.104 32.713  109.074   22.110  0.0000    0.0000  109.074   22.110  ?       ?       285.104 32.713  0.000000       32.71336 
1 1 1 -2  -28 5  o 116.530 27.239  18.148    7.5249  16.338    10.287  20.231    11.036  109.770 34.687  120.779 35.500  -11.00951      49.63330 
1 1 1 -2  -28 6  o 157.611 24.060  32.156    8.8653  32.247    11.147  31.999    14.625  154.661 30.935  149.622 39.797  5.038712       50.40627 
1 1 1 -2  -28 7  o 357.324 26.792  164.647   22.944  164.204   28.118  165.530   39.690  350.550 33.637  332.597 51.058  17.95264       61.14189 
1 1 1 -2  -28 8  o 200.049 33.478  53.977    15.598  53.977    15.598  0.0000    0.0000  200.049 33.478  ?       ?       0.000000       33.47772 
1 1 1 -2  -28 9  o 206.797 21.042  54.042    10.359  56.996    13.063  49.037    17.005  209.855 26.364  187.361 38.869  22.49370       46.96655 
1 1 1 -2  -28 10 o 90.568  33.386  9.3261    9.6230  11.039    15.376  8.2234    12.338  104.189 41.231  93.361  36.937  10.82719       55.35606 
1 1 1 -2  -28 11 o 58.844  26.583  -3.3768   8.0443  -7.4793   10.733  1.8814    12.151  63.411  29.403  81.380  34.809  -17.96867      45.56542 
1 1 1 -2  -28 12 o 150.722 29.505  30.225    10.352  21.732    13.560  42.087    16.026  125.331 39.852  173.185 39.240  -47.85429      55.92802 
1 1 1 -2  -28 13 o 132.694 35.611  24.334    11.645  20.844    15.409  28.983    17.783  123.770 42.601  141.707 45.696  -17.93667      62.47352 
1 1 1 -2  -28 14 f 110.083 39.503  15.389    13.347  15.389    13.347  0.0000    0.0000  110.083 39.503  ?       ?       0.000000       39.50267 
1 1 1 -2  -28 15 o 126.340 34.908  22.014    11.001  7.0176    14.517  42.244    16.860  95.393  39.224  171.984 41.157  -76.59090      56.85394 
1 1 1 -2  -28 16 o 160.131 33.165  34.933    12.399  28.331    16.434  43.659    18.892  139.935 43.790  172.165 44.969  -32.23003      62.76789 
1 1 1 -2  -28 17 o 141.814 41.455  29.009    15.084  0.0000    0.0000  29.009    15.084  ?       ?       141.814 41.455  0.000000       41.45472 
1 1 1 -2  -28 18 o 239.101 22.736  72.943    12.966  77.757    18.387  68.183    18.287  240.520 32.496  223.204 35.093  17.31511       47.82849 
1 1 1 -2  -28 19 o 135.177 38.036  26.081    12.933  27.598    17.595  24.298    19.075  136.694 45.533  130.301 47.164  6.393585       65.55688 
1 1 1 -2  -28 20 o 98.333  40.783  8.0512    15.878  8.0512    15.878  0.0000    0.0000  98.333  40.783  ?       ?       0.000000       40.78307 
1 1 1 -2  -28 21 o 150.037 31.616  30.949    11.090  17.298    15.096  46.953    16.346  113.651 41.830  180.836 38.615  -67.18543      56.92873 
1 1 1 -2  -28 22 o 105.648 35.569  15.217    10.733  8.8635    13.036  28.592    18.913  94.072  37.719  136.626 47.190  -42.55420      60.41182 
1 1 1 -2  -28 23 o 166.910 43.897  42.694    17.921  0.0000    0.0000  42.694    17.921  ?       ?       166.910 43.897  0.000000       43.89657 
1 1 1 -2  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -28 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -27 1  o 96.451  27.687  12.362    6.7846  12.723    8.9621  11.877    10.384  98.630  32.484  97.782  34.871  0.8481979      47.65726 
1 1 1 -2  -27 2  o 277.905 21.967  97.755    14.618  98.360    19.458  96.971    22.149  273.486 29.960  267.577 35.135  5.909180       46.17422 
1 1 1 -2  -27 3  o 146.384 37.371  29.941    13.251  0.0000    0.0000  29.941    13.251  ?       ?       146.384 37.371  0.000000       37.37147 
1 1 1 -2  -27 4  o 142.627 27.139  26.734    9.0037  28.869    11.905  23.880    13.762  145.249 34.470  130.894 39.922  14.35529       52.74434 
1 1 1 -2  -27 5  o 223.024 18.416  62.003    9.8277  68.534    13.689  55.056    14.118  231.652 24.865  205.188 29.333  26.46466       38.45418 
1 1 1 -2  -27 6  o 183.880 21.710  42.766    9.4519  44.701    11.572  38.887    16.383  186.056 26.511  166.349 41.050  19.70622       48.86623 
1 1 1 -2  -27 7  o 180.929 31.869  43.388    13.412  43.388    13.412  0.0000    0.0000  180.929 31.869  ?       ?       0.000000       31.86901 
1 1 1 -2  -27 8  o 302.551 19.109  113.771   13.886  116.812   18.155  109.483   21.555  303.532 24.997  289.935 31.289  13.59723       40.04834 
1 1 1 -2  -27 9  o 218.615 20.186  59.789    10.534  64.679    13.453  52.039    16.936  225.342 25.156  195.943 37.161  29.39941       44.87497 
1 1 1 -2  -27 10 o 200.761 30.875  52.797    14.486  0.0000    0.0000  52.797    14.486  ?       ?       200.761 30.875  0.000000       30.87479 
1 1 1 -2  -27 11 o 103.011 33.060  13.698    9.3152  11.428    11.916  17.265    14.937  100.416 37.128  117.217 41.822  -16.80121      55.92419 
1 1 1 -2  -27 12 o 321.411 19.944  128.580   15.400  123.207   21.479  134.263   22.091  309.426 29.094  323.445 28.583  -14.01834      40.78548 
1 1 1 -2  -27 13 o 170.375 41.555  40.596    16.938  40.596    16.938  0.0000    0.0000  170.375 41.555  ?       ?       0.000000       41.55518 
1 1 1 -2  -27 14 o 159.040 35.775  34.392    13.403  26.509    17.017  47.271    21.751  138.129 44.715  179.850 48.844  -41.72147      66.22024 
1 1 1 -2  -27 15 o 64.547  29.472  -5.4024   10.218  -4.2701   13.805  -6.7739   15.194  77.818  35.019  78.853  35.980  -1.035126      50.20836 
1 1 1 -2  -27 16 o 79.296  36.440  -8.2405   15.961  0.0000    0.0000  -8.2405   15.961  ?       ?       79.296  36.440  0.000000       36.44034 
1 1 1 -2  -27 17 o 114.613 35.549  17.630    10.856  16.093    15.793  19.007    14.948  114.932 42.696  120.197 41.928  -5.265259      59.84108 
1 1 1 -2  -27 18 o 131.130 34.146  23.502    10.914  23.318    14.884  23.716    16.052  129.598 41.808  130.713 43.490  -1.115128      60.32680 
1 1 1 -2  -27 19 o 157.893 40.240  35.375    15.382  35.375    15.382  0.0000    0.0000  157.893 40.240  ?       ?       0.000000       40.24029 
1 1 1 -2  -27 20 o 158.953 41.627  36.418    16.161  29.732    16.860  112.103   56.721  142.927 44.295  227.860 81.474  -84.93323      92.73695 
1 1 1 -2  -27 21 o 154.582 35.098  33.198    12.798  38.385    21.110  30.183    16.093  157.953 49.659  143.653 43.034  14.30005       65.71117 
1 1 1 -2  -27 22 o 56.452  27.585  -20.5422  12.426  -21.5711  17.336  -19.4553  17.818  70.222  33.907  73.016  35.030  -2.793411      48.75239 
1 1 1 -2  -27 23 o 217.542 33.803  65.033    17.177  47.758    39.126  69.157    19.118  161.942 65.203  221.905 36.987  -59.96338      74.96322 
1 1 1 -2  -27 24 o 120.696 39.536  20.952    13.283  37.514    17.201  -3.5158   20.907  156.980 43.756  92.823  42.296  64.15627       60.85673 
1 1 1 -2  -27 25 o 131.700 37.917  25.383    12.707  27.713    17.804  22.965    18.141  134.142 45.804  124.836 45.870  9.305801       64.82337 
1 1 1 -2  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -26 1  o 148.300 20.178  27.831    7.0372  32.891    13.730  26.028    8.1956  154.231 37.288  141.701 24.863  12.53029       44.81670 
1 1 1 -2  -26 2  o 136.475 37.565  25.625    12.766  0.0000    0.0000  25.625    12.766  ?       ?       136.475 37.565  0.000000       37.56504 
1 1 1 -2  -26 3  o 98.800  26.454  12.781    6.4354  14.396    8.8077  10.932    9.4257  104.809 31.931  95.229  33.289  9.579369       46.12776 
1 1 1 -2  -26 4  o 65.097  27.558  0.9418    7.4801  3.8054    10.178  -2.4211   11.030  80.105  32.880  71.902  31.899  8.203148       45.81124 
1 1 1 -2  -26 5  f 357.103 21.524  158.987   18.470  154.299   21.243  173.508   37.389  349.656 25.337  355.679 44.514  -6.022766      51.21960 
1 1 1 -2  -26 6  o 501.359 27.551  318.391   33.219  318.391   33.219  0.0000    0.0000  501.359 27.551  ?       ?       0.000000       27.55058 
1 1 1 -2  -26 7  o 256.895 22.810  82.721    14.000  78.501    18.245  88.763    21.832  246.231 31.405  259.547 35.794  -13.31537      47.61818 
1 1 1 -2  -26 8  o 178.855 21.662  40.202    9.1632  38.550    11.657  42.873    14.823  172.482 29.024  179.354 35.491  -6.871857      45.84736 
1 1 1 -2  -26 9  o 239.175 32.933  74.471    18.512  0.0000    0.0000  74.471    18.512  ?       ?       239.175 32.933  0.000000       32.93301 
1 1 1 -2  -26 10 o 207.447 24.760  54.448    12.156  57.594    16.789  50.982    17.623  209.220 34.436  194.462 38.898  14.75876       51.95071 
1 1 1 -2  -26 11 o 326.322 19.414  131.757   15.226  108.425   21.621  154.713   21.445  290.216 31.355  350.683 25.504  -60.46722      40.41803 
1 1 1 -2  -26 12 o 412.591 25.919  214.204   25.687  214.204   25.687  0.0000    0.0000  412.591 25.919  ?       ?       0.000000       25.91854 
1 1 1 -2  -26 13 o 319.950 20.299  127.016   15.599  113.350   20.658  145.145   23.793  297.948 29.089  337.175 29.527  -39.22769      41.44870 
1 1 1 -2  -26 14 o 143.577 31.964  27.308    10.795  29.586    16.612  25.644    14.202  146.509 43.682  137.381 40.244  9.127640       59.39417 
1 1 1 -2  -26 15 o 298.193 37.971  118.095   26.717  0.0000    0.0000  118.095   26.717  ?       ?       298.193 37.971  0.000000       37.97111 
1 1 1 -2  -26 16 o 321.332 21.871  128.919   16.866  127.193   21.441  131.720   27.315  315.603 28.445  315.826 36.494  -0.2232971     46.27030 
1 1 1 -2  -26 17 o 336.136 19.834  140.330   16.024  152.166   21.161  124.420   24.533  346.991 25.437  308.581 33.466  38.41046       42.03606 
1 1 1 -2  -26 18 o 332.375 24.047  139.238   19.165  115.888   27.989  159.852   26.298  291.857 40.839  351.216 31.344  -59.35864      51.48079 
1 1 1 -2  -26 19 o 167.404 39.811  38.925    15.854  38.925    15.854  0.0000    0.0000  167.404 39.811  ?       ?       0.000000       39.81108 
1 1 1 -2  -26 20 o 164.405 29.548  35.633    11.297  37.175    14.050  32.814    19.002  164.790 36.297  150.728 47.075  14.06248       59.44302 
1 1 1 -2  -26 21 f 164.974 30.658  36.224    11.761  19.588    16.517  53.338    16.752  122.190 43.932  197.629 36.453  -75.43926      57.08650 
1 1 1 -2  -26 22 o 327.677 46.284  154.864   35.597  0.0000    0.0000  154.864   35.597  ?       ?       327.677 46.284  0.000000       46.28408 
1 1 1 -2  -26 23 o 116.266 36.753  18.608    11.548  21.213    15.105  14.943    17.916  123.464 42.189  113.575 44.641  9.888603       61.42214 
1 1 1 -2  -26 24 o 190.991 29.644  48.739    13.226  54.929    15.930  35.007    23.727  199.933 34.233  149.211 52.763  50.72203       62.89528 
1 1 1 -2  -26 25 o 122.808 41.304  21.710    14.474  21.710    14.474  0.0000    0.0000  122.808 41.304  ?       ?       0.000000       41.30428 
1 1 1 -2  -26 26 o 149.917 33.937  31.695    11.996  48.189    16.698  14.102    17.245  181.816 39.196  108.892 43.477  72.92373       58.53710 
1 1 1 -2  -26 27 o 259.653 25.326  88.516    15.674  86.169    22.528  90.718    21.823  242.813 39.807  252.168 36.942  -9.354538      54.30783 
1 1 1 -2  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -26 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -25 1  o 117.189 30.663  18.194    8.7738  0.0000    0.0000  18.194    8.7738  ?       ?       117.189 30.663  0.000000       30.66320 
1 1 1 -2  -25 2  o 238.686 20.900  71.058    11.922  42.490    20.612  85.421    14.615  173.040 47.772  260.813 23.462  -87.77266      53.22276 
1 1 1 -2  -25 3  o 308.266 18.578  117.363   13.762  128.154   17.033  97.072    23.357  320.683 22.137  271.565 36.552  49.11777       42.73290 
1 1 1 -2  -25 4  o 149.503 21.508  28.179    7.5401  34.242    9.7982  19.376    11.807  163.768 25.621  121.316 36.973  42.45227       44.98250 
1 1 1 -2  -25 5  o 293.914 23.022  107.799   16.206  107.799   16.206  0.0000    0.0000  293.914 23.022  ?       ?       0.000000       23.02197 
1 1 1 -2  -25 6  o 180.471 20.024  40.584    8.5777  38.677    11.165  43.331    13.401  173.770 27.529  182.629 31.533  -8.859436      41.85907 
1 1 1 -2  -25 7  o 208.481 23.056  54.463    11.411  55.855    14.756  52.393    17.997  208.542 30.185  198.075 39.024  10.46718       49.33531 
1 1 1 -2  -25 8  o 287.436 29.056  104.775   19.887  0.0000    0.0000  104.775   19.887  ?       ?       287.436 29.056  0.000000       29.05634 
1 1 1 -2  -25 9  o 134.198 37.095  23.935    12.419  21.469    22.877  24.965    14.788  136.171 51.224  136.933 41.304  -0.7623291     65.80262 
1 1 1 -2  -25 10 o 326.978 20.919  132.271   16.427  109.233   22.229  159.985   24.381  292.219 32.034  356.115 28.598  -63.89587      42.94208 
1 1 1 -2  -25 11 f 122.761 39.982  19.329    13.594  19.329    13.594  0.0000    0.0000  122.761 39.982  ?       ?       0.000000       39.98200 
1 1 1 -2  -25 12 o 146.708 28.168  27.788    9.6142  30.142    12.507  24.389    15.032  150.836 35.020  135.609 41.790  15.22670       54.52341 
1 1 1 -2  -25 13 o 427.385 19.010  224.829   19.565  223.394   26.213  226.633   29.400  422.604 25.816  423.806 28.907  -1.201996      38.75634 
1 1 1 -2  -25 14 f 272.304 30.413  94.657    19.653  0.0000    0.0000  94.657    19.653  ?       ?       272.304 30.413  0.000000       30.41336 
1 1 1 -2  -25 15 o 164.235 34.162  35.629    13.104  36.346    17.679  34.756    19.520  162.617 43.980  158.570 47.369  4.047089       64.63847 
1 1 1 -2  -25 16 o 105.196 35.458  13.685    10.666  11.234    13.752  17.387    16.898  104.275 39.605  121.255 44.317  -16.98045      59.43557 
1 1 1 -2  -25 17 o 396.248 21.098  194.775   20.110  180.742   24.870  221.284   34.182  378.177 27.426  413.353 34.569  -35.17612      44.12665 
1 1 1 -2  -25 18 o 331.021 26.634  138.541   21.105  138.541   21.105  0.0000    0.0000  331.021 26.634  ?       ?       0.000000       26.63384 
1 1 1 -2  -25 19 o 443.231 28.675  250.010   30.519  223.829   41.274  281.591   45.332  406.958 42.642  458.101 41.436  -51.14279      59.45790 
1 1 1 -2  -25 20 o 214.668 26.456  58.902    13.421  36.326    16.376  105.086   23.423  161.584 41.700  282.291 35.126  -120.7064      54.52283 
1 1 1 -2  -25 21 o 198.764 40.882  54.632    18.962  0.0000    0.0000  54.632    18.962  ?       ?       198.764 40.882  0.000000       40.88178 
1 1 1 -2  -25 22 o 89.372  35.134  7.3147    11.099  7.6776    13.372  6.5109    19.900  95.040  38.170  106.066 44.927  -11.02628      58.95232 
1 1 1 -2  -25 23 o 133.702 33.400  24.362    10.749  25.692    13.652  22.194    17.436  135.496 39.390  127.996 45.233  7.499428       59.97945 
1 1 1 -2  -25 24 o 285.646 36.580  111.149   24.648  111.149   24.648  0.0000    0.0000  285.646 36.580  ?       ?       0.000000       36.57992 
1 1 1 -2  -25 25 o 75.172  31.862  2.1441    10.020  19.585    15.866  -9.4280   12.924  120.012 43.070  68.102  31.808  51.91017       53.54216 
1 1 1 -2  -25 26 o 404.798 23.289  209.714   22.663  221.537   26.890  180.721   42.110  411.892 27.193  338.707 53.252  73.18427       59.79360 
1 1 1 -2  -25 27 o 249.963 35.259  87.149    20.687  0.0000    0.0000  87.149    20.687  ?       ?       249.963 35.259  0.000000       35.25859 
1 1 1 -2  -25 28 o 202.862 25.372  54.248    12.155  71.019    15.634  28.616    19.328  229.788 28.812  134.862 47.627  94.92563       55.66412 
1 1 1 -2  -25 29 o 58.434  28.286  -16.1912  12.254  -3.7896   15.174  -39.4449  20.778  78.782  35.950  66.932  33.254  11.84992       48.97174 
1 1 1 -2  -25 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -24 1  o 166.203 22.076  34.744    8.6393  58.678    15.304  23.550    10.466  213.471 30.567  133.450 32.738  80.02129       44.78951 
1 1 1 -2  -24 2  o 115.709 22.395  17.091    6.0300  14.485    7.4945  21.876    10.154  105.615 28.665  128.819 32.622  -23.20475      43.42678 
1 1 1 -2  -24 3  o 168.909 20.106  35.559    8.0381  41.521    10.651  27.671    12.251  181.259 25.005  144.469 35.407  36.79065       43.34603 
1 1 1 -2  -24 4  o 316.542 28.620  126.278   21.635  126.278   21.635  0.0000    0.0000  316.542 28.620  ?       ?       0.000000       28.61957 
1 1 1 -2  -24 5  o 273.166 16.489  91.438    10.824  92.720    14.068  89.579    16.944  273.682 21.463  267.206 26.619  6.476166       34.19430 
1 1 1 -2  -24 6  o 194.352 16.630  46.436    7.7280  43.251    10.860  49.703    11.000  185.434 24.885  199.461 23.280  -14.02698      34.07671 
1 1 1 -2  -24 7  f 149.291 33.770  29.140    11.886  0.0000    0.0000  29.140    11.886  ?       ?       149.291 33.770  0.000000       33.77025 
1 1 1 -2  -24 8  o 247.010 18.572  75.036    10.994  82.338    15.101  66.801    16.037  257.077 24.631  229.686 29.609  27.39153       38.51515 
1 1 1 -2  -24 9  o 112.164 32.341  16.179    9.2376  -0.1201   12.018  39.712    14.441  79.944  34.413  174.411 35.504  -94.46618      49.44484 
1 1 1 -2  -24 10 o 703.164 36.611  628.655   61.937  628.655   61.937  0.0000    0.0000  703.164 36.611  ?       ?       0.000000       36.61131 
1 1 1 -2  -24 11 o 553.665 25.037  379.592   33.380  368.029   46.713  391.657   47.715  537.864 36.184  555.231 35.787  -17.36688      50.89197 
1 1 1 -2  -24 12 o 479.331 24.025  284.178   27.714  250.658   38.606  319.819   39.808  443.239 36.398  503.360 32.939  -60.12088      49.08924 
1 1 1 -2  -24 13 o 228.824 31.350  66.706    16.864  0.0000    0.0000  66.706    16.864  ?       ?       228.824 31.350  0.000000       31.35032 
1 1 1 -2  -24 14 o 111.903 33.808  16.021    9.9021  11.519    13.602  21.097    14.443  105.673 39.552  128.343 41.163  -22.67000      57.08525 
1 1 1 -2  -24 15 o 178.067 25.941  40.102    10.825  48.504    15.320  31.724    15.297  193.335 34.065  154.064 40.573  39.27097       52.97754 
1 1 1 -2  -24 16 o 591.114 32.878  443.049   46.736  430.233   64.499  457.215   67.814  568.042 47.465  584.471 48.495  -16.42847      67.85816 
1 1 1 -2  -24 17 f 274.834 36.131  98.046    23.393  98.046    23.393  0.0000    0.0000  274.834 36.131  ?       ?       0.000000       36.13096 
1 1 1 -2  -24 18 o 427.426 19.815  225.285   20.391  224.560   27.562  226.162   30.309  422.867 27.141  422.647 29.897  0.2201843      40.37856 
1 1 1 -2  -24 19 o 317.716 20.167  124.953   15.389  102.757   20.566  153.197   23.199  283.424 30.537  348.167 27.831  -64.74313      41.31692 
1 1 1 -2  -24 20 o 102.042 43.635  3.2962    19.085  0.0000    0.0000  3.2962    19.085  ?       ?       102.042 43.635  0.000000       43.63533 
1 1 1 -2  -24 21 o 144.463 34.121  27.940    11.709  19.718    15.398  39.215    18.031  123.770 42.586  167.544 44.016  -43.77450      61.24525 
1 1 1 -2  -24 22 o 245.154 28.029  77.081    16.291  76.307    20.700  78.341    26.406  238.880 37.097  234.653 48.224  4.226776       60.84211 
1 1 1 -2  -24 23 o 352.104 30.930  160.707   26.025  160.707   26.025  0.0000    0.0000  352.104 30.930  ?       ?       0.000000       30.92975 
1 1 1 -2  -24 24 o 74.713  31.229  2.4867    9.4154  3.5995    13.652  1.4771    13.003  88.438  37.323  83.382  35.843  5.056084       51.74698 
1 1 1 -2  -24 25 o 231.072 21.576  67.495    11.897  65.468    15.907  70.069    17.925  222.811 30.359  228.633 33.465  -5.822266      45.18384 
1 1 1 -2  -24 26 o 123.190 47.627  19.420    20.125  0.0000    0.0000  19.420    20.125  ?       ?       123.190 47.627  0.000000       47.62715 
1 1 1 -2  -24 27 o 218.766 27.047  62.857    13.981  64.673    20.027  61.132    19.527  211.924 40.622  205.799 40.744  6.125412       57.53427 
1 1 1 -2  -24 28 o 144.136 34.288  29.388    11.757  30.321    15.683  28.191    17.765  141.735 42.487  135.746 45.760  5.988495       62.44305 
1 1 1 -2  -24 29 o 72.130  32.197  -1.5675   11.414  -0.9989   15.080  -2.3303   17.465  82.467  36.895  86.225  39.040  -3.757889      53.71595 
1 1 1 -2  -24 30 o 186.315 36.760  50.553    15.947  50.553    15.947  0.0000    0.0000  186.315 36.760  ?       ?       0.000000       36.75956 
1 1 1 -2  -24 31 o 145.158 30.391  29.697    10.308  26.987    14.069  32.839    15.146  131.508 40.413  144.316 41.349  -12.80832      57.81854 
1 1 1 -2  -24 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -23 1  f 139.891 18.190  24.336    5.9979  20.726    7.6248  30.196    9.7145  127.130 25.727  153.709 27.172  -26.57852      37.41914 
1 1 1 -2  -23 2  o 386.561 23.672  184.980   21.986  206.359   30.091  160.500   32.201  404.844 31.024  352.860 38.419  51.98318       49.38095 
1 1 1 -2  -23 3  o 411.874 33.800  214.630   33.314  214.630   33.314  0.0000    0.0000  411.874 33.800  ?       ?       0.000000       33.79976 
1 1 1 -2  -23 4  o 401.138 18.448  196.948   17.818  199.022   23.940  194.372   26.680  401.023 24.849  394.918 28.169  6.105225       37.56234 
1 1 1 -2  -23 5  o 388.808 18.266  184.913   17.098  191.871   22.934  176.206   25.655  394.133 24.219  376.005 28.473  18.12781       37.38055 
1 1 1 -2  -23 6  o 456.770 29.291  259.810   32.130  0.0000    0.0000  259.810   32.130  ?       ?       456.770 29.291  0.000000       29.29081 
1 1 1 -2  -23 7  o 409.870 25.202  207.585   24.818  233.891   34.309  178.715   35.942  431.599 33.182  373.372 40.523  58.22668       52.37458 
1 1 1 -2  -23 8  o 456.252 26.461  257.543   29.022  287.851   40.260  224.754   41.875  478.114 35.124  418.429 42.021  59.68427       54.76690 
1 1 1 -2  -23 9  o 422.881 23.514  220.179   23.912  220.179   23.912  0.0000    0.0000  422.881 23.514  ?       ?       0.000000       23.51394 
1 1 1 -2  -23 10 o 419.161 17.538  214.452   17.708  240.350   24.856  187.759   25.235  441.937 23.380  389.175 27.026  52.76144       35.73574 
1 1 1 -2  -23 11 o 692.375 26.423  591.963   44.086  565.288   57.620  629.628   68.469  670.375 35.731  703.622 40.477  -33.24689      53.99212 
1 1 1 -2  -23 12 o 446.712 26.615  247.050   28.574  250.501   53.517  245.674   33.794  435.183 51.964  443.118 31.800  -7.935852      60.92182 
1 1 1 -2  -23 13 o 375.712 23.381  174.020   21.103  165.563   34.950  178.872   26.473  358.793 41.089  378.768 29.174  -19.97510      50.39255 
1 1 1 -2  -23 14 o 928.734 36.972  1089.84   82.732  1149.85   126.115 1044.50   109.615 926.764 56.636  891.252 51.159  35.51221       76.32095 
1 1 1 -2  -23 15 o 287.458 20.761  101.728   14.311  88.153    21.690  112.193   19.044  262.719 35.072  300.158 26.554  -37.43887      43.99049 
1 1 1 -2  -23 16 o 391.826 28.812  191.808   27.064  191.808   27.064  0.0000    0.0000  391.826 28.812  ?       ?       0.000000       28.81180 
1 1 1 -2  -23 17 o 337.261 22.428  140.521   18.158  146.015   22.379  129.934   31.065  341.951 27.336  315.544 41.806  26.40616       49.95010 
1 1 1 -2  -23 18 o 329.162 26.810  135.433   21.121  98.062    25.364  219.936   38.142  274.187 39.452  412.913 38.713  -138.7263      55.27324 
1 1 1 -2  -23 19 o 249.498 34.634  80.347    20.300  0.0000    0.0000  80.347    20.300  ?       ?       249.498 34.634  0.000000       34.63393 
1 1 1 -2  -23 20 o 117.599 38.373  17.587    12.519  17.756    15.966  17.317    20.172  121.541 43.251  126.096 47.950  -4.555161      64.57430 
1 1 1 -2  -23 21 o 263.779 20.231  86.269    12.785  92.331    16.437  76.984    20.343  270.922 25.427  242.403 35.840  28.51871       43.94349 
1 1 1 -2  -23 22 f 201.797 32.015  53.090    15.077  53.090    15.077  0.0000    0.0000  201.797 32.015  ?       ?       0.000000       32.01457 
1 1 1 -2  -23 23 o 176.229 33.455  41.177    13.713  43.278    14.017  -5.6947   66.204  180.828 33.336  155.483 72.410  25.34575       79.71548 
1 1 1 -2  -23 24 o 312.539 22.640  122.592   16.967  141.368   20.779  85.031    29.390  333.751 25.993  241.022 52.034  92.72926       58.16499 
1 1 1 -2  -23 25 o 116.085 38.133  17.891    12.353  33.371    18.700  5.9053    16.455  152.158 46.561  98.514  41.239  53.64394       62.19776 
1 1 1 -2  -23 26 o 191.647 43.456  52.747    19.642  -10.0786  40.797  71.704    22.410  121.948 56.810  224.837 42.849  -102.8887      71.15718 
1 1 1 -2  -23 27 o 262.418 22.895  87.706    14.360  98.849    22.534  80.088    18.633  269.401 35.510  244.532 32.355  24.86937       48.03964 
1 1 1 -2  -23 28 o 181.545 24.671  42.901    10.534  43.472    13.685  42.071    16.500  177.922 33.077  169.829 40.762  8.093307       52.49442 
1 1 1 -2  -23 29 f 81.134  35.080  2.0427    12.597  2.0427    12.597  0.0000    0.0000  81.134  35.080  ?       ?       0.000000       35.08034 
1 1 1 -2  -23 30 o 153.629 28.910  32.224    10.329  34.835    14.239  29.324    15.007  153.403 38.509  138.693 41.557  14.71030       56.65651 
1 1 1 -2  -23 31 o 211.099 25.151  59.124    12.566  45.308    18.841  70.194    16.865  167.642 45.429  224.305 32.054  -56.66249      55.59914 
1 1 1 -2  -23 32 o 219.947 47.566  79.776    24.522  0.0000    0.0000  79.776    24.522  ?       ?       219.947 47.566  0.000000       47.56596 
1 1 1 -2  -22 1  o 84.729  24.677  9.0193    5.3535  7.2527    6.9463  11.604    8.4016  81.125  28.561  97.471  31.407  -16.34637      42.45153 
1 1 1 -2  -22 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -22 4  o 248.626 16.230  75.477    9.6887  83.826    12.657  63.661    15.057  261.285 20.222  225.515 28.275  35.76950       34.76263 
1 1 1 -2  -22 5  o 644.344 35.824  519.658   55.509  0.0000    0.0000  519.658   55.509  ?       ?       644.344 35.824  0.000000       35.82447 
1 1 1 -2  -22 6  o 614.923 27.835  466.364   41.216  463.474   52.080  471.207   67.422  608.938 35.581  606.876 46.368  2.062134       58.44639 
1 1 1 -2  -22 7  o 358.606 22.432  157.756   19.323  165.362   26.688  149.376   28.014  364.727 30.591  345.328 34.044  19.39877       45.76918 
1 1 1 -2  -22 8  o 250.978 28.978  78.544    17.236  78.544    17.236  0.0000    0.0000  250.978 28.978  ?       ?       0.000000       28.97814 
1 1 1 -2  -22 9  o 448.626 25.928  247.662   27.962  260.745   31.447  198.242   61.117  459.466 28.489  379.837 69.196  79.62860       74.83148 
1 1 1 -2  -22 10 f 529.411 21.318  342.567   27.192  351.324   34.773  328.784   43.626  534.145 27.053  513.073 35.438  21.07196       44.58363 
1 1 1 -2  -22 11 o 444.826 23.131  242.594   24.755  244.171   35.903  241.164   34.178  442.421 33.872  440.283 32.381  2.138092       46.85934 
1 1 1 -2  -22 12 f 488.983 35.262  298.945   41.348  0.0000    0.0000  298.945   41.348  ?       ?       488.983 35.262  0.000000       35.26188 
1 1 1 -2  -22 13 o 302.862 19.892  112.315   14.464  107.490   17.799  121.697   24.818  294.978 25.236  311.406 33.540  -16.42767      41.97347 
1 1 1 -2  -22 14 o 890.497 41.485  1003.25   88.943  991.694   113.634 1021.53   142.906 871.301 54.290  864.583 69.037  6.718262       87.82705 
1 1 1 -2  -22 15 o 332.789 30.661  138.291   24.357  138.291   24.357  0.0000    0.0000  332.789 30.661  ?       ?       0.000000       30.66051 
1 1 1 -2  -22 16 o 629.927 27.476  490.692   41.684  439.303   58.139  545.052   59.796  587.231 41.272  657.047 37.856  -69.81549      56.00431 
1 1 1 -2  -22 17 o 274.985 21.768  93.212    14.334  72.619    20.914  111.453   19.684  237.400 37.754  299.069 27.572  -61.66902      46.74984 
1 1 1 -2  -22 18 o 342.572 40.678  151.390   32.986  0.0000    0.0000  151.390   32.986  ?       ?       342.572 40.678  0.000000       40.67757 
1 1 1 -2  -22 19 o 132.869 32.454  22.981    10.320  17.580    12.969  32.305    17.039  118.929 39.071  155.732 43.601  -36.80344      58.54573 
1 1 1 -2  -22 20 o 216.388 23.121  58.346    11.892  57.963    15.478  58.899    18.579  213.095 30.994  212.268 37.631  0.8268738      48.75176 
1 1 1 -2  -22 21 o 135.650 33.552  24.192    10.926  25.297    12.939  21.444    20.398  138.126 37.738  134.098 48.739  4.028152       61.64155 
1 1 1 -2  -22 22 o 166.962 36.161  37.010    14.153  37.010    14.153  0.0000    0.0000  166.962 36.161  ?       ?       0.000000       36.16109 
1 1 1 -2  -22 23 o 268.344 24.028  90.330    15.402  134.154   20.443  32.799    23.423  326.335 26.166  154.579 52.541  171.7561       58.69627 
1 1 1 -2  -22 24 o 149.193 30.822  29.326    10.734  26.055    16.777  31.593    13.967  138.368 44.363  152.354 38.081  -13.98572      58.46557 
1 1 1 -2  -22 25 f 155.852 45.275  34.388    18.042  0.0000    0.0000  34.388    18.042  ?       ?       155.852 45.275  0.000000       45.27451 
1 1 1 -2  -22 26 o 191.272 26.774  47.246    12.025  37.869    15.201  62.931    19.659  165.300 38.765  213.885 39.528  -48.58417      55.36425 
1 1 1 -2  -22 27 f 115.229 33.343  18.003    9.8029  15.020    13.422  21.414    14.352  109.480 39.572  124.725 41.108  -15.24483      57.05954 
1 1 1 -2  -22 28 o 272.541 27.482  96.715    17.836  96.715    17.836  0.0000    0.0000  272.541 27.482  ?       ?       0.000000       27.48185 
1 1 1 -2  -22 29 o 165.298 29.051  36.688    11.170  41.933    14.218  28.230    18.055  173.143 35.215  137.039 46.133  36.10448       58.03687 
1 1 1 -2  -22 30 o 102.343 34.327  14.282    9.9973  6.5302    15.479  19.830    13.095  94.030  39.716  117.425 39.285  -23.39579      55.86310 
1 1 1 -2  -22 31 o 265.679 32.495  97.731    20.410  0.0000    0.0000  97.731    20.410  ?       ?       265.679 32.495  0.000000       32.49536 
1 1 1 -2  -22 32 o 175.636 32.880  43.907    13.430  53.890    18.397  32.518    19.650  186.488 41.888  138.845 48.093  47.64275       63.77675 
1 1 1 -2  -22 33 o 229.843 28.815  72.777    15.639  84.064    21.001  58.726    23.432  237.208 37.950  181.418 51.251  55.79033       63.77178 
1 1 1 -2  -21 1  o 485.804 37.518  296.868   43.662  296.868   43.662  0.0000    0.0000  485.804 37.518  ?       ?       0.000000       37.51772 
1 1 1 -2  -21 2  o 561.737 23.405  386.579   31.672  371.553   44.276  402.323   45.323  546.395 33.729  568.936 33.141  -22.54175      47.28608 
1 1 1 -2  -21 3  o 541.854 27.861  361.531   36.324  347.117   50.446  377.050   52.346  525.437 40.070  547.852 39.849  -22.41455      56.51121 
1 1 1 -2  -21 4  o 268.175 24.283  88.596    15.551  0.0000    0.0000  88.596    15.551  ?       ?       268.175 24.283  0.000000       24.28285 
1 1 1 -2  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -21 7  o 199.743 18.273  48.869    8.7142  56.780    11.131  36.347    14.005  214.827 21.762  168.458 35.556  46.36931       41.68696 
1 1 1 -2  -21 8  o 349.645 24.947  150.066   20.920  150.066   20.920  0.0000    0.0000  349.645 24.947  ?       ?       0.000000       24.94703 
1 1 1 -2  -21 9  o 220.844 21.817  59.972    11.480  59.658    15.600  60.342    16.956  218.407 30.409  218.997 33.102  -0.5903778     44.94953 
1 1 1 -2  -21 10 o 454.149 25.726  252.919   28.092  242.633   38.520  264.603   41.056  441.322 36.479  460.698 37.230  -19.37570      52.12302 
1 1 1 -2  -21 11 o 480.103 40.903  289.185   46.959  0.0000    0.0000  289.185   46.959  ?       ?       480.103 40.903  0.000000       40.90339 
1 1 1 -2  -21 12 o 347.805 21.347  147.890   17.838  130.244   25.743  164.189   24.741  323.271 33.468  364.853 28.309  -41.58163      43.83541 
1 1 1 -2  -21 13 o 329.740 19.222  132.686   15.236  154.849   19.624  99.058    24.173  355.510 22.988  280.460 36.572  75.05005       43.19645 
1 1 1 -2  -21 14 o 632.213 37.521  498.651   57.011  498.651   57.011  0.0000    0.0000  632.213 37.521  ?       ?       0.000000       37.52102 
1 1 1 -2  -21 15 o 337.582 19.526  139.207   15.846  127.840   20.093  157.910   25.773  321.950 26.074  356.812 30.202  -34.86249      39.90006 
1 1 1 -2  -21 16 o 523.334 22.482  335.254   28.339  245.877   37.847  449.303   42.753  443.225 35.671  603.098 29.452  -159.8732      46.25823 
1 1 1 -2  -21 17 o 299.250 29.790  111.616   21.236  0.0000    0.0000  111.616   21.236  ?       ?       299.250 29.790  0.000000       29.78977 
1 1 1 -2  -21 18 o 516.678 26.607  329.579   33.077  286.495   40.716  413.204   56.725  477.433 35.580  569.915 41.512  -92.48184      54.67311 
1 1 1 -2  -21 19 o 129.521 34.502  21.741    10.982  16.583    13.060  34.193    20.291  117.072 39.233  160.964 48.345  -43.89231      62.26116 
1 1 1 -2  -21 20 o 295.647 21.959  107.821   15.561  135.397   21.402  76.888    22.667  329.730 27.124  243.100 40.013  86.62965       48.33994 
1 1 1 -2  -21 21 o 265.182 36.194  90.455    22.568  90.455    22.568  0.0000    0.0000  265.182 36.194  ?       ?       0.000000       36.19373 
1 1 1 -2  -21 22 o 257.841 22.710  82.583    13.993  156.427   23.692  43.025    17.340  353.194 28.014  179.379 40.945  173.8145       49.61105 
1 1 1 -2  -21 23 o 185.812 30.303  44.449    13.126  34.662    18.373  54.650    18.758  159.320 45.508  202.439 39.800  -43.11885      60.45707 
1 1 1 -2  -21 24 o 366.589 29.708  170.855   26.068  0.0000    0.0000  170.855   26.068  ?       ?       366.589 29.708  0.000000       29.70815 
1 1 1 -2  -21 25 o 266.362 22.019  88.705    14.034  87.257    17.171  91.617    24.352  261.635 27.600  261.054 39.905  0.5812378      48.51965 
1 1 1 -2  -21 26 o 228.139 20.381  65.044    11.108  56.065    15.421  74.724    16.012  206.643 31.941  241.174 28.022  -34.53098      42.49013 
1 1 1 -2  -21 27 o 128.974 39.396  22.882    13.395  22.882    13.395  0.0000    0.0000  128.974 39.396  ?       ?       0.000000       39.39553 
1 1 1 -2  -21 28 o 172.673 27.270  38.995    10.991  46.143    13.798  26.586    18.181  185.668 31.933  136.571 46.292  49.09703       56.23740 
1 1 1 -2  -21 29 o 124.099 36.228  21.559    11.527  26.978    16.114  15.882    16.495  136.069 43.463  113.325 43.296  22.74349       61.34765 
1 1 1 -2  -21 30 o 147.098 39.143  31.581    14.144  0.0000    0.0000  31.581    14.144  ?       ?       147.098 39.143  0.000000       39.14278 
1 1 1 -2  -21 31 o 97.943  34.849  12.634    10.365  15.158    16.339  10.934    13.407  109.077 42.703  97.839  38.568  11.23725       57.54157 
1 1 1 -2  -21 32 o 112.232 37.090  18.268    11.681  10.568    16.306  26.383    16.740  100.226 41.427  129.702 44.411  -29.47655      60.73323 
1 1 1 -2  -21 33 o 112.393 44.808  18.132    18.290  18.132    18.290  0.0000    0.0000  112.393 44.808  ?       ?       0.000000       44.80835 
1 1 1 -2  -21 34 o 118.635 36.000  21.279    11.210  7.4901    14.128  44.714    18.419  90.172  38.008  163.640 45.152  -73.46854      59.01952 
1 1 1 -2  -20 1  o 417.176 23.335  213.010   23.408  218.892   32.263  206.472   34.014  420.398 32.029  407.250 34.932  13.14771       47.39361 
1 1 1 -2  -20 2  o 198.919 14.867  48.227    7.0880  55.212    10.178  41.650    9.8768  212.130 20.114  183.492 22.785  28.63777       30.39264 
1 1 1 -2  -20 3  o 247.324 29.393  75.983    17.208  0.0000    0.0000  75.983    17.208  ?       ?       247.324 29.393  0.000000       29.39278 
1 1 1 -2  -20 4  o 707.205 28.164  612.944   47.989  608.716   67.068  617.380   68.696  699.512 39.879  704.118 40.583  -4.605835      56.89735 
1 1 1 -2  -20 5  o 759.129 26.249  704.518   48.035  699.612   67.580  709.528   68.289  751.647 37.358  756.902 37.487  -5.254211      52.92391 
1 1 1 -2  -20 6  o 1034.71 41.051  1330.26   102.343 1376.05   144.012 1283.54   145.468 1038.17 57.685  999.812 60.549  38.35907       83.62852 
1 1 1 -2  -20 7  o 259.172 20.419  82.129    12.673  82.129    12.673  0.0000    0.0000  259.172 20.419  ?       ?       0.000000       20.41854 
1 1 1 -2  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -20 10 o 176.040 33.802  39.328    13.844  0.0000    0.0000  39.328    13.844  ?       ?       176.040 33.802  0.000000       33.80245 
1 1 1 -2  -20 11 o 589.700 22.985  424.093   32.661  422.397   48.973  425.451   43.832  584.677 34.853  588.214 30.975  -3.537842      46.62788 
1 1 1 -2  -20 12 o 708.730 28.374  615.591   48.450  569.802   67.803  663.370   69.259  675.906 41.755  730.732 39.405  -54.82605      57.41237 
1 1 1 -2  -20 13 o 584.377 34.808  422.376   48.885  422.376   48.885  0.0000    0.0000  584.377 34.808  ?       ?       0.000000       34.80760 
1 1 1 -2  -20 14 o 242.881 19.649  72.168    11.424  51.950    17.386  87.528    15.154  201.997 37.014  266.885 23.768  -64.88805      43.98833 
1 1 1 -2  -20 15 o 338.879 25.095  141.026   20.386  113.679   27.079  176.797   30.970  300.530 38.183  377.015 34.404  -76.48438      51.39653 
1 1 1 -2  -20 16 o 682.715 41.776  584.369   68.528  601.742   113.597 574.429   85.922  669.876 71.338  668.904 53.656  0.9722290      89.26371 
1 1 1 -2  -20 17 o 173.458 34.079  38.438    13.762  25.796    23.797  44.791    16.869  149.372 52.838  186.411 38.750  -37.03871      65.52408 
1 1 1 -2  -20 18 o 210.498 22.462  54.713    11.239  57.999    16.833  52.070    15.096  213.973 33.700  203.016 31.848  10.95695       46.36760 
1 1 1 -2  -20 19 o 967.596 42.284  1184.80   98.538  1083.43   151.637 1258.89   129.642 888.535 71.286  982.149 54.893  -93.61401      89.97222 
1 1 1 -2  -20 20 o 311.286 31.980  121.597   23.692  121.597   23.692  0.0000    0.0000  311.286 31.980  ?       ?       0.000000       31.98013 
1 1 1 -2  -20 21 o 156.903 28.174  31.343    10.280  81.580    19.492  11.987    12.099  253.753 32.568  104.539 37.600  149.2137       49.74339 
1 1 1 -2  -20 22 o 235.751 23.029  68.999    12.940  64.606    16.209  76.719    21.489  225.706 30.528  243.414 37.792  -17.70815      48.58202 
1 1 1 -2  -20 23 o 112.265 39.058  14.961    12.967  0.0000    0.0000  14.961    12.967  ?       ?       112.265 39.058  0.000000       39.05765 
1 1 1 -2  -20 24 o 132.792 29.292  22.933    9.1382  25.751    12.993  20.175    12.855  139.096 37.740  124.528 38.692  14.56780       54.04955 
1 1 1 -2  -20 25 o 207.633 24.473  54.376    12.033  70.589    15.354  28.566    19.371  235.683 27.500  145.456 47.750  90.22713       55.10288 
1 1 1 -2  -20 26 o 121.222 38.739  19.389    12.801  19.389    12.801  0.0000    0.0000  121.222 38.739  ?       ?       0.000000       38.73937 
1 1 1 -2  -20 27 o 305.992 21.864  117.255   16.045  113.537   19.207  125.842   29.189  298.315 26.960  304.261 40.762  -5.946289      48.87075 
1 1 1 -2  -20 28 o 220.387 24.347  61.947    12.739  47.463    16.056  86.551    20.927  186.187 37.024  254.293 35.016  -68.10640      50.95942 
1 1 1 -2  -20 29 o 145.098 38.730  29.779    13.820  0.0000    0.0000  29.779    13.820  ?       ?       145.098 38.730  0.000000       38.73016 
1 1 1 -2  -20 30 o 162.359 29.328  35.368    11.073  38.919    17.985  33.200    14.052  160.896 44.703  152.231 38.279  8.665054       58.85243 
1 1 1 -2  -20 31 o 105.487 34.234  15.341    9.9708  9.3766    15.602  19.459    12.963  98.970  40.676  116.785 39.087  -17.81436      56.41220 
1 1 1 -2  -20 32 o 113.274 36.973  18.481    11.622  -2.4804   15.351  46.627    17.788  81.033  36.654  174.324 42.627  -93.29121      56.21903 
1 1 1 -2  -20 33 f 127.496 41.396  25.271    14.578  25.271    14.578  0.0000    0.0000  127.496 41.396  ?       ?       0.000000       41.39581 
1 1 1 -2  -20 34 o 204.564 24.505  55.900    11.862  53.770    13.961  61.428    22.491  195.640 30.557  188.859 48.935  6.780869       57.69247 
1 1 1 -2  -19 1  o 200.221 17.740  49.017    8.4865  49.143    11.411  48.862    12.695  199.392 24.200  198.199 27.251  1.193115       36.44505 
1 1 1 -2  -19 2  o 323.131 22.380  127.630   17.351  0.0000    0.0000  127.630   17.351  ?       ?       323.131 22.380  0.000000       22.37999 
1 1 1 -2  -19 3  o 369.456 16.810  165.817   14.954  149.485   20.883  183.006   21.424  349.389 24.921  387.134 23.026  -37.74493      33.93027 
1 1 1 -2  -19 4  o 607.970 31.438  453.902   45.988  461.517   64.283  445.918   65.818  608.133 44.083  596.840 46.033  11.29376       63.73685 
1 1 1 -2  -19 5  o 891.526 45.900  991.346   98.461  1032.83   138.391 948.820   140.114 896.336 64.381  855.618 68.399  40.71783       93.93314 
1 1 1 -2  -19 6  o 504.130 39.638  315.544   47.856  315.544   47.856  0.0000    0.0000  504.130 39.638  ?       ?       0.000000       39.63844 
1 1 1 -2  -19 7  f 312.234 18.521  118.672   13.899  120.384   17.614  115.846   22.625  313.709 23.426  306.174 31.037  7.535614       38.88536 
1 1 1 -2  -19 8  o 653.638 33.290  525.228   52.360  528.423   73.072  521.856   75.063  649.921 46.886  645.035 48.558  4.885864       67.49950 
1 1 1 -2  -19 9  o 964.672 46.082  1160.12   107.013 0.0000    0.0000  1160.12   107.013 ?       ?       964.672 46.082  0.000000       46.08243 
1 1 1 -2  -19 10 o 875.389 31.858  939.901   67.217  955.946   102.574 927.826   88.985  873.613 48.828  864.278 42.779  9.335632       64.91735 
1 1 1 -2  -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -19 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -19 13 o 636.798 28.731  496.740   44.057  471.713   54.852  542.240   73.959  617.572 36.958  657.596 46.894  -40.02368      59.70710 
1 1 1 -2  -19 14 o 385.355 20.013  180.884   18.555  113.040   26.899  242.477   25.630  300.354 37.940  445.522 23.916  -145.1675      44.84878 
1 1 1 -2  -19 15 o 180.721 20.970  40.235    8.9796  30.713    11.838  53.139    13.780  155.330 32.608  206.574 28.381  -51.24374      43.22932 
1 1 1 -2  -19 16 o 158.712 32.587  32.061    12.068  0.0000    0.0000  32.061    12.068  ?       ?       158.712 32.587  0.000000       32.58732 
1 1 1 -2  -19 17 o 162.199 26.655  32.988    10.075  33.715    13.143  31.951    15.691  162.370 34.587  157.345 40.925  5.024673       53.58340 
1 1 1 -2  -19 18 o 391.738 19.674  187.146   18.547  196.056   22.921  170.248   31.566  400.039 23.841  369.194 35.866  30.84457       43.06709 
1 1 1 -2  -19 19 o 293.077 26.551  106.112   18.583  106.112   18.583  0.0000    0.0000  293.077 26.551  ?       ?       0.000000       26.55105 
1 1 1 -2  -19 20 o 346.356 20.768  146.854   17.286  181.778   21.777  87.370    28.421  384.746 23.558  258.573 47.269  126.1726       52.81432 
1 1 1 -2  -19 21 o 599.224 23.145  440.546   33.421  421.520   45.134  463.641   49.727  581.718 32.264  609.172 33.947  -27.45453      46.83278 
1 1 1 -2  -19 22 o 299.107 37.105  114.202   26.220  0.0000    0.0000  114.202   26.220  ?       ?       299.107 37.105  0.000000       37.10466 
1 1 1 -2  -19 23 o 121.249 37.950  18.684    12.342  17.622    12.577  46.330    64.160  118.717 38.442  201.427 82.602  -82.70979      91.10915 
1 1 1 -2  -19 24 o 96.928  33.021  11.130    9.2521  2.8985    12.059  22.908    14.426  85.066  35.433  132.619 40.952  -47.55307      54.15288 
1 1 1 -2  -19 25 o 226.926 20.227  63.834    10.965  56.941    15.552  70.649    15.463  210.279 31.611  236.264 27.630  -25.98505      41.98431 
1 1 1 -2  -19 26 f 298.821 26.237  112.630   18.736  112.630   18.736  0.0000    0.0000  298.821 26.237  ?       ?       0.000000       26.23658 
1 1 1 -2  -19 27 o 217.384 24.677  59.904    12.722  47.955    15.384  85.755    22.627  189.761 34.864  253.032 38.232  -63.27170      51.74144 
1 1 1 -2  -19 28 o 408.053 27.354  212.506   26.792  187.499   33.915  254.021   43.698  373.891 38.104  430.397 42.613  -56.50589      57.16475 
1 1 1 -2  -19 29 o 294.722 30.063  113.438   21.092  152.085   52.943  106.146   22.995  289.390 75.127  281.713 34.532  7.677368       82.68299 
1 1 1 -2  -19 30 o 48.700  24.182  -24.5552  10.929  -41.2683  14.893  -5.0515   16.088  52.421  26.352  82.012  37.266  -29.59044      45.64192 
1 1 1 -2  -19 31 o 133.509 35.645  25.326    11.705  27.565    15.442  22.302    17.944  136.294 42.417  125.011 45.671  11.28300       62.33001 
1 1 1 -2  -19 32 o 111.698 40.530  17.384    14.097  17.384    14.097  0.0000    0.0000  111.698 40.530  ?       ?       0.000000       40.52978 
1 1 1 -2  -19 33 o 97.244  34.340  12.760    10.048  21.096    12.181  -4.9878   17.774  119.322 37.750  83.259  38.332  36.06281       53.79958 
1 1 1 -2  -19 34 o 84.317  33.373  7.8218    10.076  2.2096    12.279  19.392    17.631  78.642  34.312  113.896 44.426  -35.25397      56.13336 
1 1 1 -2  -19 35 o 149.295 50.568  40.980    21.695  0.0000    0.0000  40.980    21.695  ?       ?       149.295 50.568  0.000000       50.56783 
1 1 1 -2  -18 1  o 1085.06 83.207  1568.40   216.305 0.0000    0.0000  1568.40   216.305 ?       ?       1085.06 83.207  0.000000       83.20673 
1 1 1 -2  -18 2  o 581.071 35.206  416.010   49.157  376.807   84.335  436.182   60.496  539.320 66.155  592.304 42.590  -52.98346      78.67897 
1 1 1 -2  -18 3  o 263.806 14.634  84.507    9.2835  84.090    13.665  84.864    12.651  262.211 21.783  263.688 20.022  -1.477509      29.58714 
1 1 1 -2  -18 4  o 782.325 34.780  751.981   65.525  757.346   104.115 748.461   84.318  774.426 56.066  775.831 45.213  -1.404419      72.02511 
1 1 1 -2  -18 5  o 399.047 33.165  196.230   31.662  196.230   31.662  0.0000    0.0000  399.047 33.165  ?       ?       0.000000       33.16459 
1 1 1 -2  -18 6  o 1283.72 50.881  2057.68   157.378 2182.95   222.246 1931.68   222.886 1302.11 70.966  1219.00 76.115  83.11072       104.0662 
1 1 1 -2  -18 7  o 163.977 21.933  33.224    8.4652  37.790    11.438  27.693    12.588  173.909 28.208  147.390 35.748  26.51949       45.53636 
1 1 1 -2  -18 8  o 925.476 52.948  1073.63   117.809 0.0000    0.0000  1073.63   117.809 ?       ?       925.476 52.948  0.000000       52.94814 
1 1 1 -2  -18 9  o 565.480 23.425  389.346   31.910  376.465   38.273  418.716   57.792  554.840 28.670  581.251 41.456  -26.41174      50.40372 
1 1 1 -2  -18 10 o 446.122 20.353  242.026   21.863  242.917   29.512  240.943   32.550  445.585 27.569  443.075 30.617  2.510101       41.20036 
1 1 1 -2  -18 11 o 614.494 25.493  460.494   37.737  450.873   51.801  471.374   55.086  605.111 35.617  618.255 37.076  -13.14471      51.41188 
1 1 1 -2  -18 12 o 732.906 41.978  665.964   73.966  665.964   73.966  0.0000    0.0000  732.906 41.978  ?       ?       0.000000       41.97839 
1 1 1 -2  -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -18 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -18 15 o 103.739 38.426  10.484    12.775  0.0000    0.0000  10.484    12.775  ?       ?       103.739 38.426  0.000000       38.42614 
1 1 1 -2  -18 16 o 268.975 18.716  88.235    12.078  86.643    14.929  91.248    20.546  265.738 23.513  270.954 32.027  -5.215973      39.73184 
1 1 1 -2  -18 17 o 306.369 17.393  114.239   12.812  107.634   17.415  122.031   18.916  296.123 24.581  315.332 25.053  -19.20944      35.09810 
1 1 1 -2  -18 18 f 335.324 26.077  138.182   20.945  138.182   20.945  0.0000    0.0000  335.324 26.077  ?       ?       0.000000       26.07709 
1 1 1 -2  -18 19 o 170.278 23.293  36.002    9.3247  56.183    12.888  13.833    13.508  212.923 25.584  112.309 39.801  100.6132       47.31493 
1 1 1 -2  -18 20 o 346.280 18.351  146.184   15.287  158.676   22.106  134.736   21.162  359.171 25.663  330.552 26.746  28.61923       37.06618 
1 1 1 -2  -18 21 o 117.930 41.184  15.872    14.425  0.0000    0.0000  15.872    14.425  ?       ?       117.930 41.184  0.000000       41.18397 
1 1 1 -2  -18 22 o 358.805 25.566  158.959   22.001  173.508   51.671  155.737   24.315  356.921 62.225  354.112 28.687  2.808868       68.51971 
1 1 1 -2  -18 23 o 139.505 31.635  25.152    10.409  14.193    12.868  45.895    17.703  111.051 38.890  186.925 40.408  -75.87393      56.08195 
1 1 1 -2  -18 24 o 301.364 19.936  111.698   14.423  106.975   19.172  117.858   21.893  292.474 27.474  306.112 30.009  -13.63803      40.68615 
1 1 1 -2  -18 25 o 198.213 29.361  50.084    13.626  50.084    13.626  0.0000    0.0000  198.213 29.361  ?       ?       0.000000       29.36107 
1 1 1 -2  -18 26 o 228.107 22.160  64.887    12.050  64.933    14.254  64.771    22.559  226.642 26.553  218.200 44.337  8.441666       51.68046 
1 1 1 -2  -18 27 o 271.884 23.669  92.755    15.381  80.726    18.879  116.505   26.527  249.589 32.071  296.759 37.889  -47.17029      49.63993 
1 1 1 -2  -18 28 o 182.459 39.838  45.776    17.056  0.0000    0.0000  45.776    17.056  ?       ?       182.459 39.838  0.000000       39.83847 
1 1 1 -2  -18 29 o 133.452 31.449  23.923    9.9652  24.674    12.890  22.807    15.711  133.646 38.098  129.126 43.028  4.520004       57.47015 
1 1 1 -2  -18 30 o 122.164 33.010  20.411    9.9649  23.944    11.725  11.217    18.912  131.279 35.946  109.662 44.895  21.61765       57.51191 
1 1 1 -2  -18 31 o 70.279  32.463  -7.2128   12.898  -7.2128   12.898  0.0000    0.0000  70.279  32.463  ?       ?       0.000000       32.46251 
1 1 1 -2  -18 32 o 150.891 32.291  31.710    11.408  24.655    13.999  45.653    19.682  129.108 40.418  170.531 46.524  -41.42259      61.62862 
1 1 1 -2  -18 33 f 210.922 28.897  60.324    14.328  63.441    18.399  55.521    22.841  208.623 37.926  182.133 50.291  26.49039       62.98898 
1 1 1 -2  -18 34 o 118.366 45.961  21.353    18.803  0.0000    0.0000  21.353    18.803  ?       ?       118.366 45.961  0.000000       45.96056 
1 1 1 -2  -18 35 f 89.829  32.593  10.773    9.1163  7.1732    11.690  16.360    14.563  85.442  35.172  106.293 40.664  -20.85110      53.76459 
1 1 1 -2  -17 1  o 95.919  28.522  11.364    7.0899  0.0000    0.0000  11.364    7.0899  ?       ?       95.919  28.522  0.000000       28.52235 
1 1 1 -2  -17 2  o 618.692 31.113  468.562   46.323  471.949   64.876  465.040   66.164  616.751 43.857  611.718 45.119  5.033142       62.92135 
1 1 1 -2  -17 3  o 352.692 21.432  151.501   18.162  159.331   25.201  143.037   26.200  360.387 29.215  340.724 32.234  19.66296       43.50277 
1 1 1 -2  -17 4  o 238.909 17.796  69.524    10.191  69.524    10.191  0.0000    0.0000  238.909 17.796  ?       ?       0.000000       17.79574 
1 1 1 -2  -17 5  o 907.677 30.118  1005.57   65.908  1001.26   92.906  1009.93   93.514  900.689 42.849  904.543 42.945  -3.854065      60.66504 
1 1 1 -2  -17 6  o 1147.19 44.908  1625.98   124.137 1625.75   174.955 1626.22   176.163 1133.66 64.186  1133.46 64.645  0.2045898      91.09747 
1 1 1 -2  -17 7  o 902.465 43.838  1005.91   95.228  0.0000    0.0000  1005.91   95.228  ?       ?       902.465 43.838  0.000000       43.83836 
1 1 1 -2  -17 8  o 899.587 37.918  993.882   82.167  971.696   129.933 1008.67   106.069 877.219 61.747  901.174 48.937  -23.95496      78.78729 
1 1 1 -2  -17 9  o 360.095 22.553  158.011   19.508  146.789   26.810  170.638   28.439  345.224 32.552  372.567 31.925  -27.34338      45.59399 
1 1 1 -2  -17 10 o 1080.04 41.799  1437.79   108.784 1402.36   153.508 1473.53   154.183 1054.78 60.536  1082.26 59.236  -27.47205      84.69673 
1 1 1 -2  -17 11 o 934.128 53.430  1091.17   119.994 1091.17   119.994 0.0000    0.0000  934.128 53.430  ?       ?       0.000000       53.43021 
1 1 1 -2  -17 12 o 533.872 22.349  346.694   28.742  335.372   40.455  358.234   40.841  522.919 32.201  540.711 31.422  -17.79230      44.99147 
1 1 1 -2  -17 13 o 247.394 15.521  74.390    9.2236  59.376    11.783  98.147    14.822  219.967 22.505  283.482 21.825  -63.51488      31.34982 
1 1 1 -2  -17 14 o 278.190 24.007  94.805    15.966  0.0000    0.0000  94.805    15.966  ?       ?       278.190 24.007  0.000000       24.00662 
1 1 1 -2  -17 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -17 17 o 430.189 28.233  227.074   29.160  227.074   29.160  0.0000    0.0000  430.189 28.233  ?       ?       0.000000       28.23267 
1 1 1 -2  -17 18 o 192.521 18.075  45.369    8.3027  62.314    13.113  34.029    10.727  224.802 24.560  164.652 27.986  60.14969       37.23443 
1 1 1 -2  -17 19 o 196.374 19.625  47.322    9.1798  63.457    14.243  35.858    12.006  226.389 26.565  168.474 30.646  57.91425       40.55704 
1 1 1 -2  -17 20 o 163.793 24.904  33.485    9.5382  39.914    12.125  23.047    15.450  178.188 29.195  135.991 42.444  42.19659       51.51524 
1 1 1 -2  -17 21 o 686.957 39.225  589.938   64.783  0.0000    0.0000  589.938   64.783  ?       ?       686.957 39.225  0.000000       39.22499 
1 1 1 -2  -17 22 o 446.269 21.787  243.715   23.402  245.604   28.319  239.647   41.555  446.595 26.383  435.641 39.955  10.95380       47.88018 
1 1 1 -2  -17 23 o 352.579 18.502  151.908   15.694  153.625   21.607  149.992   22.834  352.645 25.553  347.832 27.413  4.813293       37.47534 
1 1 1 -2  -17 24 o 158.683 33.308  32.591    12.353  32.591    12.353  0.0000    0.0000  158.683 33.308  ?       ?       0.000000       33.30801 
1 1 1 -2  -17 25 o 106.837 34.314  14.193    10.034  10.882    11.951  22.102    18.472  101.299 37.230  134.216 46.622  -32.91718      59.66286 
1 1 1 -2  -17 26 o 330.089 22.046  134.941   17.468  131.267   21.337  142.406   30.417  323.243 27.606  330.697 38.838  -7.454132      47.64934 
1 1 1 -2  -17 27 o 160.809 41.315  35.256    16.125  0.0000    0.0000  35.256    16.125  ?       ?       160.809 41.315  0.000000       41.31544 
1 1 1 -2  -17 28 o 339.695 19.731  143.122   16.112  136.801   21.399  151.395   24.481  328.141 27.258  343.664 29.801  -15.52338      40.38659 
1 1 1 -2  -17 29 o 147.138 31.479  28.873    10.844  24.877    13.121  37.483    19.261  134.506 38.470  161.297 46.757  -26.79077      60.54852 
1 1 1 -2  -17 30 o 149.300 32.367  30.137    11.330  30.137    11.330  0.0000    0.0000  149.300 32.367  ?       ?       0.000000       32.36743 
1 1 1 -2  -17 31 o 185.438 23.489  44.256    10.280  40.565    11.959  54.707    20.122  174.446 29.442  192.915 44.160  -18.46901      53.07444 
1 1 1 -2  -17 32 o 171.705 23.865  38.410    9.6259  42.407    11.188  27.019    18.887  178.978 26.708  133.714 47.093  45.26387       54.13970 
1 1 1 -2  -17 33 o 314.770 30.770  134.891   23.085  0.0000    0.0000  134.891   23.085  ?       ?       314.770 30.770  0.000000       30.77005 
1 1 1 -2  -17 34 o 241.805 23.051  76.460    13.294  74.728    18.948  78.139    18.656  227.685 35.639  234.612 33.921  -6.927399      49.20112 
1 1 1 -2  -17 35 o 134.450 30.822  25.913    9.7904  31.624    12.938  18.261    14.976  144.079 37.004  110.419 41.465  33.66043       55.57558 
1 1 1 -2  -16 1  o 343.115 20.651  143.271   17.027  147.520   23.689  138.730   24.491  346.931 28.536  335.992 30.525  10.93857       41.78600 
1 1 1 -2  -16 2  o 150.242 18.277  27.742    6.4931  23.721    9.0816  31.947    9.2871  137.126 28.369  160.331 24.792  -23.20494      37.67534 
1 1 1 -2  -16 3  o 884.876 49.847  971.975   106.058 971.975   106.058 0.0000    0.0000  884.876 49.847  ?       ?       0.000000       49.84721 
1 1 1 -2  -16 4  o 976.158 38.182  1168.91   89.809  1159.54   126.512 1178.44   127.512 964.267 54.567  972.126 54.550  -7.859253      77.15754 
1 1 1 -2  -16 5  o 773.620 37.745  734.595   70.284  695.178   98.624  775.272   100.188 745.548 55.184  788.602 52.930  -43.05432      76.46478 
1 1 1 -2  -16 6  o 585.144 34.262  419.671   48.189  0.0000    0.0000  419.671   48.189  ?       ?       585.144 34.262  0.000000       34.26185 
1 1 1 -2  -16 7  o 715.983 31.750  626.448   54.745  618.361   69.603  639.568   88.648  708.511 40.864  716.387 51.601  -7.876160      65.82236 
1 1 1 -2  -16 8  o 553.871 19.803  372.289   26.437  382.038   36.946  362.060   37.845  559.733 27.424  544.563 28.889  15.16986       39.83303 
1 1 1 -2  -16 9  o 678.922 25.617  560.984   41.913  535.249   54.596  597.920   65.406  660.990 34.330  697.255 39.011  -36.26508      51.96529 
1 1 1 -2  -16 10 o 848.488 63.324  909.671   128.780 909.671   128.780 0.0000    0.0000  848.488 63.324  ?       ?       0.000000       63.32375 
1 1 1 -2  -16 11 o 636.664 33.041  496.188   50.612  472.094   70.555  521.731   72.644  616.305 47.792  648.471 46.714  -32.16614      66.83048 
1 1 1 -2  -16 12 o 637.028 29.859  495.597   45.794  357.790   72.327  587.808   59.164  532.438 57.161  692.269 35.519  -159.8316      67.29707 
1 1 1 -2  -16 13 o 548.533 34.542  369.398   45.512  0.0000    0.0000  369.398   45.512  ?       ?       548.533 34.542  0.000000       34.54220 
1 1 1 -2  -16 14 o 517.362 25.099  326.217   31.256  317.488   39.099  341.672   52.024  508.858 31.988  525.293 41.356  -16.43451      52.28343 
1 1 1 -2  -16 15 o 483.591 22.543  284.669   26.247  296.770   35.093  269.305   39.542  492.307 29.664  467.489 35.296  24.81812       46.10580 
1 1 1 -2  -16 16 o 118.411 29.189  17.788    8.2903  19.337    10.480  15.199    13.553  123.697 34.030  116.055 39.952  7.641846       52.48071 
1 1 1 -2  -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -16 19 o 177.339 21.874  38.823    9.1668  37.503    11.235  41.451    15.854  173.082 27.831  180.045 37.685  -6.963593      46.84743 
1 1 1 -2  -16 20 o 739.509 38.492  679.011   68.485  0.0000    0.0000  679.011   68.485  ?       ?       739.509 38.492  0.000000       38.49210 
1 1 1 -2  -16 21 o 539.378 26.204  356.648   34.020  350.230   44.966  365.238   52.025  531.214 35.262  540.353 40.167  -9.138733      53.44911 
1 1 1 -2  -16 22 o 493.897 24.884  299.128   29.576  292.630   48.172  303.060   37.469  481.715 41.836  494.824 31.529  -13.10922      52.38620 
1 1 1 -2  -16 23 o 412.886 30.624  211.677   30.309  211.677   30.309  0.0000    0.0000  412.886 30.624  ?       ?       0.000000       30.62386 
1 1 1 -2  -16 24 o 200.244 24.043  49.897    11.391  62.037    14.621  31.148    18.170  222.557 27.817  154.280 45.606  68.27724       53.42027 
1 1 1 -2  -16 25 o 315.436 21.129  122.510   15.998  107.161   24.758  133.512   20.962  289.427 36.223  327.475 26.746  -38.04709      45.02729 
1 1 1 -2  -16 26 o 348.675 30.934  153.551   25.770  0.0000    0.0000  153.551   25.770  ?       ?       348.675 30.934  0.000000       30.93396 
1 1 1 -2  -16 27 o 293.217 24.567  107.496   17.231  88.195    22.504  134.854   26.791  259.789 36.918  323.300 34.876  -63.51059      50.78658 
1 1 1 -2  -16 28 f 295.628 26.288  110.482   18.567  106.722   23.916  116.185   29.455  285.392 35.475  292.864 42.934  -7.472321      55.69373 
1 1 1 -2  -16 29 o 391.778 38.379  205.055   35.835  205.055   35.835  0.0000    0.0000  391.778 38.379  ?       ?       0.000000       38.37885 
1 1 1 -2  -16 30 o 140.807 36.924  27.403    12.704  26.297    12.979  52.639    61.997  137.686 37.869  179.669 77.754  -41.98312      86.48587 
1 1 1 -2  -16 31 o 279.743 21.569  98.946    14.454  70.448    21.099  124.150   19.842  223.341 40.627  309.855 26.787  -86.51421      48.66294 
1 1 1 -2  -16 32 o 90.873  37.416  6.6894    13.233  0.0000    0.0000  6.6894    13.233  ?       ?       90.873  37.416  0.000000       37.41631 
1 1 1 -2  -16 33 o 242.622 23.094  76.298    13.364  80.814    19.366  72.191    18.465  240.375 34.347  226.575 34.874  13.80037       48.94783 
1 1 1 -2  -16 34 o 94.570  29.386  12.297    7.4146  15.324    8.8617  5.2322    13.539  104.183 32.084  86.993  36.961  17.18950       48.94371 
1 1 1 -2  -16 35 o 95.615  31.826  12.842    8.5962  12.842    8.5962  0.0000    0.0000  95.615  31.826  ?       ?       0.000000       31.82582 
1 1 1 -2  -15 1  o 572.571 29.208  400.190   40.241  407.143   56.299  392.927   57.541  574.516 40.857  563.827 42.586  10.68933       59.01595 
1 1 1 -2  -15 2  o 1165.52 55.918  1696.71   156.886 1696.71   156.886 0.0000    0.0000  1165.52 55.918  ?       ?       0.000000       55.91818 
1 1 1 -2  -15 3  o 536.972 21.808  350.414   28.213  357.750   39.789  342.995   40.011  540.831 30.598  529.329 31.451  11.50140       43.87948 
1 1 1 -2  -15 4  o 771.364 29.847  726.448   55.478  721.509   78.163  731.462   78.756  764.312 42.527  769.570 42.555  -5.257263      60.16204 
1 1 1 -2  -15 5  o 208.653 18.706  53.183    9.3229  0.0000    0.0000  53.183    9.3229  ?       ?       208.653 18.706  0.000000       18.70570 
1 1 1 -2  -15 6  o 639.061 32.856  500.492   50.522  449.022   102.971 516.810   57.980  587.474 74.258  648.061 37.215  -60.58655      83.06126 
1 1 1 -2  -15 7  o 707.016 27.779  609.822   47.323  613.425   66.719  606.174   67.133  705.403 39.333  701.023 39.830  4.379456       55.97809 
1 1 1 -2  -15 8  o 78.567  29.935  5.2509    7.8714  6.3867    16.100  4.8942    9.0234  104.018 41.845  81.297  31.762  22.72112       52.53367 
1 1 1 -2  -15 9  o 938.851 46.129  1092.75   104.236 1092.75   104.236 0.0000    0.0000  938.851 46.129  ?       ?       0.000000       46.12906 
1 1 1 -2  -15 10 o 989.375 33.595  1198.09   80.129  1142.43   112.890 1254.61   113.754 958.721 48.935  1005.92 46.970  -47.20013      67.82989 
1 1 1 -2  -15 11 o 606.051 30.781  449.127   44.889  298.465   61.936  615.844   65.152  486.943 53.568  707.577 38.282  -220.6339      65.84135 
1 1 1 -2  -15 12 o 268.497 32.326  89.228    20.533  0.0000    0.0000  89.228    20.533  ?       ?       268.497 32.326  0.000000       32.32585 
1 1 1 -2  -15 13 o 329.020 19.035  131.615   15.056  131.401   18.583  132.024   25.685  328.121 23.617  327.220 32.962  0.9003296      40.54933 
1 1 1 -2  -15 14 o 652.478 25.840  518.386   40.623  495.601   52.554  552.211   64.030  635.835 34.363  669.560 39.791  -33.72504      52.57499 
1 1 1 -2  -15 15 o 276.153 15.622  92.599    10.373  99.622    14.400  85.025    14.955  285.813 21.015  263.518 23.761  22.29465       31.72109 
1 1 1 -2  -15 16 o 106.235 34.572  13.362    10.165  13.362    10.165  0.0000    0.0000  106.235 34.572  ?       ?       0.000000       34.57234 
1 1 1 -2  -15 17 o 226.662 21.239  62.914    11.487  88.833    16.603  39.117    15.909  268.905 25.895  175.025 38.681  93.87935       46.54904 
1 1 1 -2  -15 18 o 81.403  29.538  6.6865    7.4879  10.987    10.040  1.2956    11.241  99.364  34.379  80.990  34.005  18.37336       48.35565 
1 1 1 -2  -15 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -15 21 o 999.261 44.617  1250.60   107.365 1168.14   169.841 1305.49   138.563 934.385 75.944  1009.50 57.087  -75.11481      95.00748 
1 1 1 -2  -15 22 o 712.339 47.813  642.883   81.751  642.883   81.751  0.0000    0.0000  712.339 47.813  ?       ?       0.000000       47.81317 
1 1 1 -2  -15 23 o 83.159  29.184  7.5630    7.2487  7.1700    8.6336  8.5019    13.344  85.502  31.605  100.298 38.780  -14.79662      50.02778 
1 1 1 -2  -15 24 o 270.152 17.384  89.169    11.278  97.587    15.137  78.666    16.909  281.576 22.453  251.092 28.390  30.48390       36.19604 
1 1 1 -2  -15 25 o 100.349 36.539  10.701    11.471  0.0000    0.0000  10.701    11.471  ?       ?       100.349 36.539  0.000000       36.53858 
1 1 1 -2  -15 26 o 305.600 20.959  115.133   15.370  108.286   18.642  129.669   27.161  294.493 26.503  318.263 35.979  -23.77042      44.68695 
1 1 1 -2  -15 27 o 220.349 21.556  60.370    11.321  62.441    13.386  55.170    21.212  222.929 25.320  201.514 44.765  21.41524       51.43005 
1 1 1 -2  -15 28 o 116.199 28.963  17.680    8.0959  17.307    10.033  18.377    13.708  114.925 33.867  119.989 40.195  -5.064247      52.56007 
1 1 1 -2  -15 29 o 270.841 25.114  92.837    16.234  92.837    16.234  0.0000    0.0000  270.841 25.114  ?       ?       0.000000       25.11356 
1 1 1 -2  -15 30 o 183.738 24.436  43.193    10.571  48.644    14.721  37.390    15.189  190.986 33.127  164.132 38.926  26.85439       51.11371 
1 1 1 -2  -15 31 o 234.729 23.757  70.362    13.278  74.078    19.652  67.240    18.010  233.089 36.087  222.916 34.586  10.17308       49.98470 
1 1 1 -2  -15 32 o 119.354 40.008  19.978    13.581  89.186    51.178  14.736    14.086  201.040 76.393  107.992 40.283  93.04763       86.36370 
1 1 1 -2  -15 33 o 258.120 22.779  85.973    14.049  89.333    20.289  82.877    19.474  253.677 33.982  244.292 33.933  9.384781       48.02348 
1 1 1 -2  -15 34 o 64.903  27.797  1.1980    7.7667  1.5440    9.5383  0.5170    13.379  71.185  30.651  79.784  35.277  -8.598465      46.73257 
1 1 1 -2  -15 35 o 163.867 34.504  39.328    13.218  39.328    13.218  0.0000    0.0000  163.867 34.504  ?       ?       0.000000       34.50385 
1 1 1 -2  -15 36 o 191.973 24.232  49.394    10.981  45.230    14.536  54.930    16.760  173.935 35.810  190.041 37.860  -16.10562      52.11260 
1 1 1 -2  -14 1  o 652.248 37.079  523.584   58.147  523.584   58.147  0.0000    0.0000  652.248 37.079  ?       ?       0.000000       37.07918 
1 1 1 -2  -14 2  o 305.365 18.966  113.512   13.913  114.548   19.369  112.406   19.999  305.552 26.519  302.438 27.698  3.114014       38.34579 
1 1 1 -2  -14 3  o 157.438 14.636  30.265    5.4992  28.157    6.8194  34.186    9.2994  151.166 19.112  165.979 23.895  -14.81364      30.59799 
1 1 1 -2  -14 4  o 508.646 26.128  316.199   31.977  317.325   62.508  315.800   37.215  500.408 52.523  507.188 30.534  -6.780334      60.75331 
1 1 1 -2  -14 5  o 721.597 53.699  658.897   92.879  0.0000    0.0000  658.897   92.879  ?       ?       721.597 53.699  0.000000       53.69932 
1 1 1 -2  -14 6  o 597.301 23.443  434.937   33.740  440.837   44.031  426.544   52.514  599.308 30.532  587.131 37.240  12.17700       48.15633 
1 1 1 -2  -14 7  o 766.318 29.302  719.218   54.110  702.582   82.753  731.642   71.517  749.591 45.949  768.858 38.653  -19.26697      60.04426 
1 1 1 -2  -14 8  o 493.493 38.503  302.255   45.510  302.255   45.510  0.0000    0.0000  493.493 38.503  ?       ?       0.000000       38.50270 
1 1 1 -2  -14 9  o 513.496 20.384  320.720   25.220  314.092   37.885  325.995   33.798  505.593 31.189  516.190 27.217  -10.59756      41.39475 
1 1 1 -2  -14 10 o 204.946 14.221  51.088    6.9929  38.036    9.0292  70.651    11.054  175.618 21.761  240.557 19.193  -64.93944      29.01617 
1 1 1 -2  -14 11 o 412.549 27.110  208.298   26.851  0.0000    0.0000  208.298   26.851  ?       ?       412.549 27.110  0.000000       27.10975 
1 1 1 -2  -14 12 o 508.580 20.196  314.283   24.748  302.570   32.422  330.632   38.306  497.692 27.086  519.477 30.680  -21.78473      40.92585 
1 1 1 -2  -14 13 o 326.305 15.603  129.182   12.256  121.188   16.759  138.375   17.970  315.188 22.165  336.892 22.219  -21.70349      31.38398 
1 1 1 -2  -14 14 o 852.253 29.844  886.446   61.311  787.505   86.022  988.601   87.408  797.717 44.847  896.024 40.511  -98.30652      60.43518 
1 1 1 -2  -14 15 o 630.889 48.189  495.174   72.841  495.174   72.841  0.0000    0.0000  630.889 48.189  ?       ?       0.000000       48.18853 
1 1 1 -2  -14 16 o 159.489 24.792  31.632    9.2362  55.463    13.510  10.718    12.656  211.824 27.033  104.307 38.315  107.5166       46.89183 
1 1 1 -2  -14 17 o 1030.73 45.538  1316.38   113.037 1324.56   144.489 1303.47   181.479 1025.33 58.614  1003.50 75.461  21.83325       95.55056 
1 1 1 -2  -14 18 o 562.856 34.237  389.593   46.303  0.0000    0.0000  389.593   46.303  ?       ?       562.856 34.237  0.000000       34.23687 
1 1 1 -2  -14 19 o 104.123 27.908  13.687    7.1576  9.0474    8.8972  22.197    12.050  91.663  32.319  132.309 36.527  -40.64630      48.77198 
1 1 1 -2  -14 20 o 613.765 23.383  459.242   34.584  415.269   47.227  510.091   50.786  580.450 33.848  643.907 32.777  -63.45618      47.11737 
1 1 1 -2  -14 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -14 22 o 282.978 23.071  98.249    15.625  98.249    15.625  0.0000    0.0000  282.978 23.071  ?       ?       0.000000       23.07095 
1 1 1 -2  -14 23 o 126.735 26.796  20.402    7.9421  6.5515    11.032  35.302    11.442  90.501  35.187  167.161 29.428  -76.66012      45.87075 
1 1 1 -2  -14 24 o 91.247  32.989  8.7156    9.3288  2.8109    13.356  14.341    13.036  89.631  37.309  112.262 39.155  -22.63030      54.08350 
1 1 1 -2  -14 25 o 142.608 40.416  26.465    14.548  0.0000    0.0000  26.465    14.548  ?       ?       142.608 40.416  0.000000       40.41571 
1 1 1 -2  -14 26 o 170.902 23.704  36.604    9.5171  36.383    14.705  36.763    12.485  166.446 37.496  168.993 31.766  -2.547485      49.14296 
1 1 1 -2  -14 27 o 333.813 22.310  137.919   17.876  139.400   27.666  136.857   23.422  329.643 35.314  329.387 29.775  0.2552490      46.19076 
1 1 1 -2  -14 28 o 376.268 35.702  183.304   32.044  183.304   32.044  0.0000    0.0000  376.268 35.702  ?       ?       0.000000       35.70198 
1 1 1 -2  -14 29 o 304.602 21.693  115.784   15.848  131.886   23.949  103.239   21.138  319.663 31.438  282.472 31.534  37.19046       44.52807 
1 1 1 -2  -14 30 o 84.188  31.617  7.3689    8.7074  4.4813    10.472  13.837    15.673  82.056  33.478  110.929 42.246  -28.87287      53.90294 
1 1 1 -2  -14 31 o 211.975 42.485  63.834    20.984  0.0000    0.0000  63.834    20.984  ?       ?       211.975 42.485  0.000000       42.48543 
1 1 1 -2  -14 32 o 97.026  31.989  12.350    8.6902  21.620    10.425  -8.7627   15.733  124.739 33.788  76.833  35.617  47.90549       49.09348 
1 1 1 -2  -14 33 o 64.076  27.830  0.1209    8.0009  2.5133    9.4100  -6.1216   15.200  73.301  30.964  77.236  35.519  -3.935684      47.12029 
1 1 1 -2  -14 34 o 144.262 34.853  30.128    12.002  30.128    12.002  0.0000    0.0000  144.262 34.853  ?       ?       0.000000       34.85326 
1 1 1 -2  -14 35 o 58.671  25.524  0.1531    6.7528  5.0674    7.8782  -13.4576  13.111  73.428  29.363  62.841  30.122  10.58750       42.06562 
1 1 1 -2  -14 36 o 162.470 23.307  35.256    8.8806  42.848    11.221  22.528    14.529  176.468 27.211  118.900 41.344  57.56790       49.49551 
1 1 1 -2  -13 1  o 897.868 66.215  1046.39   142.523 1046.39   142.523 0.0000    0.0000  897.868 66.215  ?       ?       0.000000       66.21516 
1 1 1 -2  -13 2  o 473.923 16.517  272.752   18.869  278.257   26.429  267.028   26.949  477.359 23.000  467.376 23.963  9.983551       33.21528 
1 1 1 -2  -13 3  o 276.016 18.747  92.994    12.418  94.174    17.029  91.655    18.148  276.414 25.817  272.161 28.020  4.253693       38.10075 
1 1 1 -2  -13 4  o 984.277 61.269  1259.79   144.870 0.0000    0.0000  1259.79   144.870 ?       ?       984.277 61.269  0.000000       61.26888 
1 1 1 -2  -13 5  o 126.384 20.778  19.946    6.1197  25.195    8.3269  13.781    9.0242  141.501 25.304  105.562 32.353  35.93919       41.07285 
1 1 1 -2  -13 6  o 663.771 23.442  538.465   37.506  529.067   52.784  548.049   53.303  653.753 33.556  665.540 33.280  -11.78711      47.26009 
1 1 1 -2  -13 7  o 346.078 30.503  148.380   25.225  148.380   25.225  0.0000    0.0000  346.078 30.503  ?       ?       0.000000       30.50307 
1 1 1 -2  -13 8  o 384.625 20.604  180.591   19.063  165.400   22.566  218.445   35.622  366.906 25.637  418.754 35.571  -51.84760      43.84687 
1 1 1 -2  -13 9  o 401.187 18.990  196.061   18.341  171.968   24.397  227.376   27.814  373.843 27.217  430.218 26.914  -56.37527      38.27691 
1 1 1 -2  -13 10 o 195.255 22.384  47.025    10.361  0.0000    0.0000  47.025    10.361  ?       ?       195.255 22.384  0.000000       22.38397 
1 1 1 -2  -13 11 o 526.494 33.147  341.956   41.919  0.0000    0.0000  341.956   41.919  ?       ?       526.494 33.147  0.000000       33.14740 
1 1 1 -2  -13 12 o 719.236 26.438  631.848   45.829  613.206   64.346  651.040   65.288  704.153 37.991  725.882 37.381  -21.72827      53.29821 
1 1 1 -2  -13 13 o 827.862 29.909  838.421   59.680  811.428   91.082  858.730   79.002  806.617 46.975  833.828 39.356  -27.21173      61.28263 
1 1 1 -2  -13 14 o 347.633 28.686  148.329   23.861  148.329   23.861  0.0000    0.0000  347.633 28.686  ?       ?       0.000000       28.68630 
1 1 1 -2  -13 15 o 683.475 26.822  569.363   44.172  751.589   62.227  384.276   62.713  783.566 32.968  555.360 47.221  228.2059       57.59126 
1 1 1 -2  -13 16 o 984.545 36.921  1189.22   87.603  1083.25   122.018 1301.95   125.849 930.759 54.540  1022.77 51.130  -92.01178      74.75851 
1 1 1 -2  -13 17 o 338.267 24.098  139.710   19.551  0.0000    0.0000  139.710   19.551  ?       ?       338.267 24.098  0.000000       24.09772 
1 1 1 -2  -13 18 o 204.174 18.776  50.956    9.1515  61.809    14.903  44.385    11.595  223.491 28.250  189.247 26.071  34.24319       38.44167 
1 1 1 -2  -13 19 o 268.178 18.626  87.630    11.984  93.879    18.340  82.972    15.832  276.091 27.897  259.828 25.570  16.26321       37.84266 
1 1 1 -2  -13 20 o 528.044 31.387  342.629   39.832  335.045   54.608  351.253   58.228  517.733 44.108  529.403 46.015  -11.66931      63.74072 
1 1 1 -2  -13 21 o 317.542 31.387  124.796   23.748  124.796   23.748  0.0000    0.0000  317.542 31.387  ?       ?       0.000000       31.38692 
1 1 1 -2  -13 22 o 585.409 26.149  419.503   36.864  403.069   43.851  459.103   68.069  571.874 31.888  603.331 47.105  -31.45654      56.88315 
1 1 1 -2  -13 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -13 24 o 232.924 26.384  67.343    14.576  0.0000    0.0000  67.343    14.576  ?       ?       232.924 26.384  0.000000       26.38413 
1 1 1 -2  -13 25 o 405.012 19.689  200.589   19.194  206.725   26.087  193.345   28.342  409.046 26.559  394.280 30.000  14.76590       40.06737 
1 1 1 -2  -13 26 o 158.002 23.394  31.314    8.6544  26.245    10.554  41.716    15.120  142.456 31.524  179.079 36.217  -36.62361      48.01491 
1 1 1 -2  -13 27 o 349.187 25.770  151.883   21.571  151.883   21.571  0.0000    0.0000  349.187 25.770  ?       ?       0.000000       25.76973 
1 1 1 -2  -13 28 o 413.257 24.031  212.596   23.872  197.377   28.906  245.243   42.336  394.457 30.592  431.861 41.101  -37.40448      51.23643 
1 1 1 -2  -13 29 o 103.064 27.863  13.868    7.0975  18.319    8.0245  -2.1280   15.212  118.136 28.472  85.301  37.671  32.83480       47.22010 
1 1 1 -2  -13 30 o 135.821 43.125  25.466    15.884  0.0000    0.0000  25.466    15.884  ?       ?       135.821 43.125  0.000000       43.12459 
1 1 1 -2  -13 31 o 61.697  26.233  0.7261    6.8285  -2.3305   7.7718  11.074    14.300  59.521  26.568  102.676 40.021  -43.15432      48.03709 
1 1 1 -2  -13 32 o 46.991  22.304  -7.6314   6.8298  -4.3771   7.8606  -17.6558  13.796  56.229  25.741  63.200  30.449  -6.970299      39.87151 
1 1 1 -2  -13 33 o 100.327 30.053  13.720    7.8488  13.720    7.8488  0.0000    0.0000  100.327 30.053  ?       ?       0.000000       30.05268 
1 1 1 -2  -13 34 o 106.692 30.803  15.946    8.3749  18.423    9.8768  9.6078    15.799  113.508 33.643  98.298  40.718  15.20921       52.81804 
1 1 1 -2  -13 35 o 87.947  30.781  10.260    8.0602  14.836    9.4694  -1.7722   15.356  101.989 33.380  80.606  36.540  21.38299       49.49167 
1 1 1 -2  -13 36 o 111.287 39.437  18.957    13.261  0.0000    0.0000  18.957    13.261  ?       ?       111.287 39.437  0.000000       39.43694 
1 1 1 -2  -12 1  f 184.664 12.919  41.512    5.7233  43.838    7.3921  38.031    9.0432  189.331 16.332  175.286 21.842  14.04460       27.27264 
1 1 1 -2  -12 2  o 413.887 18.130  208.740   18.072  201.533   25.435  216.086   25.681  404.608 26.180  419.225 25.494  -14.61670      36.54188 
1 1 1 -2  -12 3  o 321.475 29.721  128.366   22.806  0.0000    0.0000  128.366   22.806  ?       ?       321.475 29.721  0.000000       29.72138 
1 1 1 -2  -12 4  o 338.102 16.363  139.195   13.316  142.921   18.167  134.870   19.576  341.387 22.162  330.966 24.677  10.42093       33.16846 
1 1 1 -2  -12 5  o 512.536 27.386  323.742   33.764  318.229   47.229  329.506   48.288  502.785 39.218  511.565 39.402  -8.779419      55.59303 
1 1 1 -2  -12 6  o 215.238 16.572  56.623    8.5452  56.623    8.5452  0.0000    0.0000  215.238 16.572  ?       ?       0.000000       16.57215 
1 1 1 -2  -12 7  o 443.838 19.443  240.422   20.783  231.817   29.365  249.058   29.418  433.187 28.232  449.417 27.241  -16.23059      39.23194 
1 1 1 -2  -12 8  o 208.240 15.137  52.907    7.5582  50.096    9.3804  58.109    12.761  201.885 19.488  216.443 24.873  -14.55856      31.59813 
1 1 1 -2  -12 9  o 391.667 20.598  187.526   19.409  140.152   30.938  218.268   24.923  332.708 39.273  421.547 24.596  -88.83902      46.33911 
1 1 1 -2  -12 10 o 421.492 23.862  217.833   24.183  0.0000    0.0000  217.833   24.183  ?       ?       421.492 23.862  0.000000       23.86238 
1 1 1 -2  -12 11 f 166.930 15.283  34.078    6.0909  34.215    8.6200  33.942    8.6077  166.120 22.036  165.431 22.105  0.6892395      31.21252 
1 1 1 -2  -12 12 o 181.339 20.113  40.474    8.6573  51.528    11.636  26.767    12.957  204.137 24.073  144.359 37.008  59.77800       44.14810 
1 1 1 -2  -12 13 o 324.047 21.966  128.335   17.083  128.335   17.083  0.0000    0.0000  324.047 21.966  ?       ?       0.000000       21.96634 
1 1 1 -2  -12 14 o 804.823 23.735  788.924   46.067  733.446   54.535  927.125   86.074  774.196 29.230  864.864 41.343  -90.66760      50.63221 
1 1 1 -2  -12 15 o 961.215 36.677  1135.92   84.956  1086.37   148.241 1160.15   103.669 920.620 67.159  967.304 44.511  -46.68329      80.57048 
1 1 1 -2  -12 16 o 535.423 40.703  354.559   52.220  0.0000    0.0000  354.559   52.220  ?       ?       535.423 40.703  0.000000       40.70266 
1 1 1 -2  -12 17 o 971.202 36.065  1156.48   84.415  1135.98   110.989 1184.62   130.018 956.751 48.206  972.731 55.596  -15.98016      73.58476 
1 1 1 -2  -12 18 o 899.582 36.004  992.803   78.035  950.715   108.221 1038.39   112.628 872.936 51.581  912.562 51.328  -39.62573      72.76793 
1 1 1 -2  -12 19 o 398.418 17.144  192.671   16.452  185.249   22.274  201.582   24.406  389.657 23.791  406.314 25.002  -16.65646      34.51195 
1 1 1 -2  -12 20 o 311.088 37.360  120.698   27.498  120.698   27.498  0.0000    0.0000  311.088 37.360  ?       ?       0.000000       37.35983 
1 1 1 -2  -12 21 o 414.196 21.261  209.081   21.189  205.040   33.933  211.664   27.128  406.907 34.879  415.507 27.193  -8.599335      44.22623 
1 1 1 -2  -12 22 o 260.078 18.989  82.581    11.841  80.366    18.514  84.113    15.403  254.218 30.793  261.491 24.691  -7.272766      39.46960 
1 1 1 -2  -12 23 o 280.780 36.265  99.027    24.010  0.0000    0.0000  99.027    24.010  ?       ?       280.780 36.265  0.000000       36.26530 
1 1 1 -2  -12 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -12 25 o 307.942 20.009  116.139   14.795  114.210   24.020  117.318   18.781  301.490 33.569  308.148 25.472  -6.658875      42.13921 
1 1 1 -2  -12 26 o 289.528 32.691  105.839   22.451  105.839   22.451  0.0000    0.0000  289.528 32.691  ?       ?       0.000000       32.69091 
1 1 1 -2  -12 27 o 164.184 20.103  33.518    7.8024  41.266    9.5010  17.471    13.674  181.920 22.084  119.225 40.147  62.69488       45.82010 
1 1 1 -2  -12 28 o 99.130  26.894  12.673    6.5985  14.699    7.8340  7.7273    12.242  106.515 29.469  94.485  36.971  12.02978       47.27864 
1 1 1 -2  -12 29 o 163.247 34.930  35.532    13.350  0.0000    0.0000  35.532    13.350  ?       ?       163.247 34.930  0.000000       34.93014 
1 1 1 -2  -12 30 o 172.848 20.669  37.595    8.4545  32.271    10.893  45.660    13.408  156.570 29.908  186.507 30.855  -29.93687      42.97124 
1 1 1 -2  -12 31 o 61.927  26.357  0.6742    6.9055  4.7683    8.4841  -7.3623   11.887  76.789  30.549  67.651  31.218  9.138672       43.67891 
1 1 1 -2  -12 32 o 180.632 32.660  44.301    13.718  44.301    13.718  0.0000    0.0000  180.632 32.660  ?       ?       0.000000       32.65959 
1 1 1 -2  -12 33 o 224.122 25.443  65.698    13.524  61.963    17.575  71.121    21.175  209.980 35.960  220.524 41.290  -10.54398      54.75433 
1 1 1 -2  -12 34 o 163.471 26.623  35.897    10.146  31.062    12.627  44.709    17.044  145.900 36.057  171.186 41.645  -25.28604      55.08521 
1 1 1 -2  -12 35 o 76.530  34.634  -2.0748   13.725  0.0000    0.0000  -2.0748   13.725  ?       ?       76.530  34.634  0.000000       34.63361 
1 1 1 -2  -12 36 o 117.851 35.291  20.965    10.825  20.756    10.917  33.199    83.456  117.162 35.520  134.017 66.593  -16.85486      75.47403 
1 1 1 -2  -11 1  o 166.862 10.908  33.852    4.3703  29.775    5.5381  40.582    7.1152  155.926 14.892  182.028 16.365  -26.10196      22.12705 
1 1 1 -2  -11 2  o 437.191 26.150  235.475   27.475  0.0000    0.0000  235.475   27.475  ?       ?       437.191 26.150  0.000000       26.14986 
1 1 1 -2  -11 3  f 248.952 16.817  75.674    10.048  79.035    13.850  71.938    14.600  253.245 22.900  240.912 25.489  12.33392       34.26542 
1 1 1 -2  -11 4  o 217.913 13.428  57.791    7.0299  59.638    9.0845  55.036    11.099  220.818 17.176  211.147 22.099  9.671280       27.98903 
1 1 1 -2  -11 5  o 101.395 22.449  13.047    5.3502  13.047    5.3502  0.0000    0.0000  101.395 22.449  ?       ?       0.000000       22.44919 
1 1 1 -2  -11 6  o 201.422 24.067  50.349    11.472  50.349    11.472  0.0000    0.0000  201.422 24.067  ?       ?       0.000000       24.06675 
1 1 1 -2  -11 7  o 281.404 12.536  96.155    8.4952  89.600    11.490  104.061   12.618  270.822 17.669  291.883 17.993  -21.06085      25.21799 
1 1 1 -2  -11 8  f 329.634 22.840  133.523   18.064  108.186   24.734  162.489   26.445  292.677 35.745  361.388 30.598  -68.71063      47.05259 
1 1 1 -2  -11 9  o 450.901 23.948  249.701   25.976  0.0000    0.0000  249.701   25.976  ?       ?       450.901 23.948  0.000000       23.94807 
1 1 1 -2  -11 10 o 316.804 20.126  122.857   15.314  111.348   19.600  140.893   24.536  299.737 27.388  336.452 30.539  -36.71429      41.02114 
1 1 1 -2  -11 11 o 324.030 16.298  127.873   12.709  128.413   16.358  127.052   20.184  323.766 21.042  320.730 26.298  3.035889       33.67970 
1 1 1 -2  -11 12 o 417.486 34.851  217.448   34.806  217.448   34.806  0.0000    0.0000  417.486 34.851  ?       ?       0.000000       34.85096 
1 1 1 -2  -11 13 o 329.568 19.630  132.578   15.548  168.066   20.335  82.643    24.122  370.523 22.844  254.654 40.598  115.8696       46.58330 
1 1 1 -2  -11 14 o 307.596 14.477  114.870   10.721  119.098   14.809  110.216   15.541  312.462 19.732  300.222 21.585  12.24023       29.24528 
1 1 1 -2  -11 15 o 754.445 31.225  697.942   56.750  624.179   123.214 717.804   63.936  688.160 75.396  763.706 34.768  -75.54547      83.02639 
1 1 1 -2  -11 16 o 112.913 33.379  15.845    9.7329  0.0000    0.0000  15.845    9.7329  ?       ?       112.913 33.379  0.000000       33.37883 
1 1 1 -2  -11 17 o 456.638 21.066  253.505   23.161  234.248   33.721  270.704   31.868  436.807 32.203  470.618 28.177  -33.81061      42.78995 
1 1 1 -2  -11 18 o 397.648 20.076  192.209   19.211  199.551   24.401  180.238   31.156  404.411 25.117  382.496 34.097  21.91528       42.34885 
1 1 1 -2  -11 19 o 693.799 34.164  590.483   57.049  590.483   57.049  0.0000    0.0000  693.799 34.164  ?       ?       0.000000       34.16395 
1 1 1 -2  -11 20 o 848.179 36.188  885.058   73.933  855.201   102.928 916.882   106.266 825.580 51.904  855.046 51.720  -29.46655      73.27306 
1 1 1 -2  -11 21 o 538.569 30.842  356.236   39.935  332.222   54.158  384.853   59.120  515.499 43.935  554.835 44.509  -39.33673      62.54033 
1 1 1 -2  -11 22 o 737.807 44.726  681.068   79.293  0.0000    0.0000  681.068   79.293  ?       ?       737.807 44.726  0.000000       44.72577 
1 1 1 -2  -11 23 o 430.744 22.448  226.644   23.264  205.295   35.350  242.954   30.898  405.941 36.458  444.307 28.963  -38.36606      46.56181 
1 1 1 -2  -11 24 o 266.427 24.004  87.400    15.275  76.701    20.112  101.982   23.480  246.734 34.723  285.091 34.837  -38.35683      49.18615 
1 1 1 -2  -11 25 o 451.668 59.266  271.139   63.068  271.139   63.068  0.0000    0.0000  451.668 59.266  ?       ?       0.000000       59.26607 
1 1 1 -2  -11 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -11 27 o 263.671 23.124  86.234    14.571  78.737    18.830  97.422    23.004  248.783 32.098  275.710 35.374  -26.92653      47.76593 
1 1 1 -2  -11 28 o 219.583 40.674  64.166    20.768  0.0000    0.0000  64.166    20.768  ?       ?       219.583 40.674  0.000000       40.67373 
1 1 1 -2  -11 29 o 242.742 22.863  73.804    13.241  84.767    16.726  55.400    21.670  258.415 27.218  199.381 45.962  59.03430       53.41605 
1 1 1 -2  -11 30 o 208.711 22.782  54.996    11.293  37.322    14.075  86.939    18.921  165.957 36.154  258.670 30.910  -92.71307      47.56621 
1 1 1 -2  -11 31 o 260.507 24.315  86.379    15.116  88.090    19.452  83.771    24.016  258.504 31.841  244.647 42.185  13.85683       52.85254 
1 1 1 -2  -11 32 o 234.938 29.464  72.881    16.345  72.881    16.345  0.0000    0.0000  234.938 29.464  ?       ?       0.000000       29.46370 
1 1 1 -2  -11 33 o 73.960  28.525  5.4408    7.2062  7.9464    9.4917  2.0313    11.072  85.544  32.803  77.312  33.152  8.232376       46.63754 
1 1 1 -2  -11 34 o 91.140  35.786  9.2741    11.503  0.0000    0.0000  9.2741    11.503  ?       ?       91.140  35.786  0.000000       35.78564 
1 1 1 -2  -11 35 o 120.212 28.443  20.202    8.1251  22.540    9.6804  14.627    14.946  125.132 31.940  104.456 40.858  20.67542       51.86074 
1 1 1 -2  -11 36 o 195.677 23.819  51.100    11.021  43.112    13.503  67.035    19.073  171.653 33.788  209.026 39.236  -37.37312      51.77897 
1 1 1 -2  -10 1  o 145.230 17.072  25.981    5.8717  0.0000    0.0000  25.981    5.8717  ?       ?       145.230 17.072  0.000000       17.07242 
1 1 1 -2  -10 2  o 277.992 10.592  93.656    7.0957  86.092    9.8003  101.990   10.287  265.921 15.330  289.591 14.762  -23.67023      21.28250 
1 1 1 -2  -10 3  o 372.012 15.705  168.244   14.073  162.968   19.411  174.090   20.434  364.848 22.142  377.038 22.551  -12.19055      31.60407 
1 1 1 -2  -10 4  o 432.413 17.803  227.609   18.546  226.419   26.155  228.814   26.302  429.449 25.339  431.720 25.347  -2.270874      35.84046 
1 1 1 -2  -10 5  o 184.425 17.180  41.666    7.5613  41.666    7.5613  0.0000    0.0000  184.425 17.180  ?       ?       0.000000       17.17985 
1 1 1 -2  -10 6  o 192.962 11.660  45.242    5.4065  48.865    7.2506  40.705    8.1139  200.139 15.118  181.999 18.733  18.13947       24.07260 
1 1 1 -2  -10 7  o 286.042 13.315  99.377    9.1696  80.382    13.184  117.175   12.762  255.827 21.546  310.066 17.115  -54.23901      27.51650 
1 1 1 -2  -10 8  o 143.860 29.488  26.393    9.8971  0.0000    0.0000  26.393    9.8971  ?       ?       143.860 29.488  0.000000       29.48770 
1 1 1 -2  -10 9  o 371.634 17.710  168.384   15.844  173.948   21.276  161.458   23.738  376.328 23.536  361.396 27.411  14.93179       36.12918 
1 1 1 -2  -10 10 o 683.448 31.017  578.819   51.045  566.883   81.768  586.441   65.340  661.510 51.608  682.264 39.842  -20.75446      65.19766 
1 1 1 -2  -10 11 o 567.456 28.696  397.918   39.186  397.918   39.186  0.0000    0.0000  567.456 28.696  ?       ?       0.000000       28.69649 
1 1 1 -2  -10 12 o 407.996 29.495  206.264   28.856  206.264   28.856  0.0000    0.0000  407.996 29.495  ?       ?       0.000000       29.49492 
1 1 1 -2  -10 13 o 54.872  21.316  2.3031    4.0460  4.7359    5.9825  0.2524    5.4926  70.666  26.274  55.737  23.606  14.92859       35.32051 
1 1 1 -2  -10 14 f 532.175 23.173  346.166   29.702  336.636   40.019  357.854   44.318  521.890 31.915  537.161 34.354  -15.27081      46.89087 
1 1 1 -2  -10 15 o 242.630 20.139  72.021    11.691  0.0000    0.0000  72.021    11.691  ?       ?       242.630 20.139  0.000000       20.13937 
1 1 1 -2  -10 16 o 510.926 24.565  318.462   30.212  274.655   48.437  346.360   38.653  469.124 43.254  531.471 30.250  -62.34753      52.78214 
1 1 1 -2  -10 17 o 1130.05 41.062  1574.70   111.840 1442.63   146.485 1759.29   173.176 1071.25 56.843  1179.75 61.009  -108.4971      83.38646 
1 1 1 -2  -10 18 o 221.886 19.136  60.112    10.151  60.112    10.151  0.0000    0.0000  221.886 19.136  ?       ?       0.000000       19.13612 
1 1 1 -2  -10 19 o 342.958 18.291  142.928   15.089  125.515   22.694  156.727   20.202  319.492 29.765  358.439 23.474  -38.94647      37.90764 
1 1 1 -2  -10 20 o 851.953 38.847  894.816   79.691  832.905   101.091 996.449   129.522 815.404 51.617  885.956 60.926  -70.55188      79.85182 
1 1 1 -2  -10 21 o 214.460 35.436  57.939    17.707  0.0000    0.0000  57.939    17.707  ?       ?       214.460 35.436  0.000000       35.43590 
1 1 1 -2  -10 22 o 83.270  28.650  7.7349    6.9692  7.2685    9.3429  8.3199    10.464  87.910  32.805  93.372  34.742  -5.462296      47.78191 
1 1 1 -2  -10 23 o 211.527 19.790  54.855    9.9890  43.736    14.707  64.378    13.610  185.668 34.064  228.321 25.105  -42.65346      42.31536 
1 1 1 -2  -10 24 o 297.418 20.778  108.235   14.825  111.405   23.072  106.006   19.349  298.927 32.492  292.796 27.701  6.131104       42.69752 
1 1 1 -2  -10 25 o 429.578 27.390  227.691   28.258  227.691   28.258  0.0000    0.0000  429.578 27.390  ?       ?       0.000000       27.38983 
1 1 1 -2  -10 26 o 188.888 16.900  43.777    7.6253  45.493    9.4888  40.648    12.812  191.800 20.826  178.630 30.823  13.16960       37.19883 
1 1 1 -2  -10 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -10 28 o 138.784 35.608  25.479    11.988  0.0000    0.0000  25.479    11.988  ?       ?       138.784 35.608  0.000000       35.60759 
1 1 1 -2  -10 29 o 432.569 21.149  232.006   22.020  215.917   30.404  249.754   31.933  411.195 30.852  443.002 30.036  -31.80762      43.05788 
1 1 1 -2  -10 30 o 241.869 16.211  72.169    9.4117  66.234    11.660  83.264    15.942  229.886 21.250  255.648 26.201  -25.76160      33.73497 
1 1 1 -2  -10 31 o 126.725 21.651  20.598    6.3864  20.598    6.3864  0.0000    0.0000  126.725 21.651  ?       ?       0.000000       21.65142 
1 1 1 -2  -10 32 f 245.198 22.397  76.528    13.112  75.210    16.506  78.782    21.585  238.864 29.231  237.193 39.052  1.671097       48.78048 
1 1 1 -2  -10 33 o 307.010 24.288  121.929   17.856  117.195   23.300  128.666   27.793  292.337 33.626  300.193 39.292  -7.855591      51.71578 
1 1 1 -2  -10 34 o 253.979 28.387  86.807    17.109  72.845    63.455  87.901    17.766  164.500 74.454  254.624 29.443  -90.12436      80.06478 
1 1 1 -2  -10 35 o 72.433  26.909  6.0452    6.2732  1.1270    7.5424  17.082    11.299  63.613  27.321  108.095 36.494  -44.48199      45.58806 
1 1 1 -2  -10 36 o 67.871  26.769  4.4758    6.4618  -3.7954   7.4863  28.643    12.797  54.267  24.945  135.999 37.678  -81.73244      45.18718 
1 1 1 -2  -9  1  o 688.312 34.339  585.994   56.882  564.218   80.010  608.247   80.883  666.434 50.096  693.034 48.651  -26.59967      69.83198 
1 1 1 -2  -9  2  o 784.131 39.440  764.852   74.423  747.410   104.814 782.587   105.691 762.734 57.340  781.304 56.412  -18.57019      80.43727 
1 1 1 -2  -9  3  o 568.678 29.076  397.180   39.787  393.855   55.799  400.620   56.747  561.367 41.464  566.025 41.822  -4.657959      58.89307 
1 1 1 -2  -9  4  o 661.621 36.395  542.168   57.910  542.168   57.910  0.0000    0.0000  661.621 36.395  ?       ?       0.000000       36.39513 
1 1 1 -2  -9  5  o 487.879 19.797  289.782   23.270  276.069   32.792  303.691   33.026  473.931 28.795  497.507 27.605  -23.57620      39.88972 
1 1 1 -2  -9  6  o 440.436 20.320  236.408   21.548  153.275   32.785  299.629   28.591  349.371 39.565  495.070 23.992  -145.6988      46.27126 
1 1 1 -2  -9  7  o 856.418 46.374  923.923   95.524  0.0000    0.0000  923.923   95.524  ?       ?       856.418 46.374  0.000000       46.37367 
1 1 1 -2  -9  8  o 237.656 14.672  68.733    8.3774  75.408    13.236  64.272    10.820  247.710 22.374  229.012 19.764  18.69843       29.85318 
1 1 1 -2  -9  9  o 569.118 26.405  397.802   36.182  389.291   57.277  403.454   46.673  555.180 43.070  569.932 34.076  -14.75238      54.91995 
1 1 1 -2  -9  10 o 597.292 27.128  439.243   39.016  419.901   49.190  472.055   64.068  580.053 35.293  609.857 43.806  -29.80438      56.25420 
1 1 1 -2  -9  11 o 380.965 33.147  181.321   30.184  181.321   30.184  0.0000    0.0000  380.965 33.147  ?       ?       0.000000       33.14709 
1 1 1 -2  -9  12 o 540.612 28.009  360.922   36.431  431.803   50.814  285.953   52.259  587.233 36.015  471.683 46.495  115.5493       58.81260 
1 1 1 -2  -9  13 o 124.135 16.726  19.060    4.8851  23.048    5.7612  8.8589    9.2150  136.498 17.915  91.363  32.819  45.13499       37.39030 
1 1 1 -2  -9  14 o 582.094 34.744  421.292   48.604  0.0000    0.0000  421.292   48.604  ?       ?       582.094 34.744  0.000000       34.74359 
1 1 1 -2  -9  15 o 89.115  21.452  10.053    4.5596  11.336    5.2210  5.9322    9.3599  94.576  23.074  84.528  32.533  10.04792       39.88492 
1 1 1 -2  -9  16 o 481.417 19.335  281.803   22.426  275.597   30.901  288.709   32.598  474.426 27.092  485.401 27.935  -10.97522      38.91426 
1 1 1 -2  -9  17 f 272.777 27.303  91.549    17.739  91.549    17.739  0.0000    0.0000  272.777 27.303  ?       ?       0.000000       27.30258 
1 1 1 -2  -9  18 o 352.816 19.729  151.391   16.738  122.876   26.857  169.500   21.402  314.784 35.985  372.761 23.908  -57.97705      43.20343 
1 1 1 -2  -9  19 o 45.487  20.645  -2.9514   4.9204  -3.6083   6.0016  -1.6046   8.5935  50.193  22.789  65.961  28.743  -15.76824      36.68131 
1 1 1 -2  -9  20 o 86.887  28.615  8.8008    6.9544  3.6029    8.8856  17.019    11.172  77.788  31.158  117.614 35.989  -39.82590      47.60262 
1 1 1 -2  -9  21 o 220.175 30.460  60.361    15.758  -26.3781  55.383  68.002    16.437  151.689 69.011  234.079 29.758  -82.38977      75.15385 
1 1 1 -2  -9  22 o 243.434 15.712  72.109    9.1849  72.355    12.151  71.782    14.029  243.106 20.907  241.525 24.393  1.581329       32.12651 
1 1 1 -2  -9  23 o 630.172 26.264  486.028   39.871  500.331   59.042  474.037   54.059  634.347 38.737  618.469 36.365  15.87787       53.13203 
1 1 1 -2  -9  24 o 218.132 83.121  54.716    60.696  54.716    60.696  0.0000    0.0000  218.132 83.121  ?       ?       0.000000       83.12144 
1 1 1 -2  -9  25 o 384.410 18.820  180.309   17.413  167.324   24.250  194.131   25.020  368.025 27.492  396.938 26.256  -28.91281      38.01602 
1 1 1 -2  -9  26 o 158.501 21.056  31.241    7.8581  30.145    10.267  32.790    12.210  153.835 28.700  159.566 32.793  -5.731934      43.57797 
1 1 1 -2  -9  27 o 228.618 26.993  65.607    14.612  0.0000    0.0000  65.607    14.612  ?       ?       228.618 26.993  0.000000       26.99332 
1 1 1 -2  -9  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -9  29 o 172.611 21.483  37.407    8.7592  44.078    10.632  23.318    15.452  186.686 24.156  132.439 42.587  54.24750       48.96075 
1 1 1 -2  -9  30 o 356.230 37.655  169.103   31.895  169.103   31.895  0.0000    0.0000  356.230 37.655  ?       ?       0.000000       37.65479 
1 1 1 -2  -9  31 o 106.855 21.561  14.755    5.3702  15.971    6.1569  10.888    10.980  110.644 23.759  96.984  35.678  13.65987       42.86475 
1 1 1 -2  -9  32 o 129.290 18.208  21.175    5.5262  21.789    6.3527  19.266    11.204  130.255 20.909  117.946 36.030  12.30863       41.65732 
1 1 1 -2  -9  33 o 74.918  33.332  -1.3683   12.129  0.0000    0.0000  -1.3683   12.129  ?       ?       74.918  33.332  0.000000       33.33155 
1 1 1 -2  -9  34 o 87.440  22.471  10.203    4.7691  7.9553    5.1056  25.589    13.358  77.925  24.411  130.480 39.233  -52.55446      46.20726 
1 1 1 -2  -9  35 o 143.894 18.344  26.632    6.2278  29.624    7.5469  20.246    11.026  150.286 21.405  116.574 35.768  33.71259       41.68367 
1 1 1 -2  -9  36 o 104.902 29.858  15.771    7.9230  15.771    7.9230  0.0000    0.0000  104.902 29.858  ?       ?       0.000000       29.85787 
1 1 1 -2  -8  1  o 365.339 20.496  162.679   18.006  165.585   25.119  159.608   25.824  366.956 28.578  359.897 29.993  7.059326       41.42859 
1 1 1 -2  -8  2  o 375.148 15.705  170.818   14.193  169.639   20.020  172.010   20.124  372.807 22.346  375.420 22.303  -2.613373      31.57199 
1 1 1 -2  -8  3  o 296.367 18.799  107.009   13.382  107.009   13.382  0.0000    0.0000  296.367 18.799  ?       ?       0.000000       18.79926 
1 1 1 -2  -8  4  o 478.562 16.009  277.828   18.471  279.727   25.990  275.890   26.255  479.042 22.535  475.656 22.931  3.385590       32.15066 
1 1 1 -2  -8  5  o 403.611 17.741  197.960   17.245  144.983   22.133  279.794   27.509  343.660 26.891  478.788 23.874  -135.1281      35.95945 
1 1 1 -2  -8  6  o 517.066 25.248  326.717   31.422  0.0000    0.0000  326.717   31.422  ?       ?       517.066 25.248  0.000000       25.24798 
1 1 1 -2  -8  7  o 439.776 19.034  235.286   20.161  220.466   28.587  249.952   28.438  423.717 28.105  451.764 26.186  -28.04700      38.41322 
1 1 1 -2  -8  8  o 169.501 14.937  35.084    6.0501  29.208    8.2668  41.862    8.8781  153.178 23.069  184.472 20.268  -31.29408      30.70832 
1 1 1 -2  -8  9  o 252.366 13.898  77.397    8.4351  75.108    10.799  80.979    13.508  248.002 18.163  256.899 21.992  -8.896790      28.52226 
1 1 1 -2  -8  10 o 656.247 50.348  550.782   79.159  550.782   79.159  0.0000    0.0000  656.247 50.348  ?       ?       0.000000       50.34823 
1 1 1 -2  -8  11 o 445.741 16.700  241.809   17.939  263.316   23.526  211.934   27.728  464.071 21.053  414.192 27.892  49.87927       34.94560 
1 1 1 -2  -8  12 o 551.633 27.931  375.600   37.077  335.460   47.156  440.595   60.005  516.356 38.096  589.307 42.461  -72.95111      57.04591 
1 1 1 -2  -8  13 o 349.561 23.795  150.316   19.961  0.0000    0.0000  150.316   19.961  ?       ?       349.561 23.795  0.000000       23.79490 
1 1 1 -2  -8  14 o 108.367 17.153  14.618    4.3384  15.267    5.3638  13.391    7.3776  110.107 20.943  102.806 28.656  7.301666       35.49355 
1 1 1 -2  -8  15 o 462.108 25.198  261.864   28.006  244.275   35.591  290.461   45.381  443.612 33.479  481.497 39.383  -37.88467      51.69053 
1 1 1 -2  -8  16 o 527.708 33.990  343.867   43.073  322.757   54.398  379.345   70.522  506.963 44.910  545.229 54.296  -38.26636      70.46252 
1 1 1 -2  -8  17 o 608.191 33.687  454.618   49.270  454.618   49.270  0.0000    0.0000  608.191 33.687  ?       ?       0.000000       33.68690 
1 1 1 -2  -8  18 o 184.017 14.782  41.241    6.5118  43.119    7.6329  36.220    12.482  187.924 17.008  169.589 31.649  18.33496       35.92989 
1 1 1 -2  -8  19 o 298.370 21.143  108.534   15.132  104.555   21.318  112.574   21.482  291.197 30.789  302.464 29.806  -11.26758      42.85229 
1 1 1 -2  -8  20 o 799.557 50.441  798.533   96.872  0.0000    0.0000  798.533   96.872  ?       ?       799.557 50.441  0.000000       50.44134 
1 1 1 -2  -8  21 o 194.573 17.332  46.250    8.0564  46.507    12.621  46.073    10.466  193.329 27.843  193.348 22.863  -0.1856995E-01 36.02678 
1 1 1 -2  -8  22 o 273.929 18.251  91.450    12.001  103.066   19.511  84.381    15.221  289.053 28.322  262.077 24.335  26.97583       37.34045 
1 1 1 -2  -8  23 o 155.678 28.358  30.555    10.265  30.555    10.265  0.0000    0.0000  155.678 28.358  ?       ?       0.000000       28.35752 
1 1 1 -2  -8  24 o 306.039 19.666  114.395   14.453  106.695   21.924  120.314   19.221  292.810 31.510  312.628 25.694  -19.81882      40.65737 
1 1 1 -2  -8  25 o 417.485 29.890  215.897   29.927  190.172   40.812  245.819   44.015  385.655 44.658  440.403 41.901  -54.74799      61.23743 
1 1 1 -2  -8  26 o 110.372 41.442  12.119    14.958  0.0000    0.0000  12.119    14.958  ?       ?       110.372 41.442  0.000000       41.44223 
1 1 1 -2  -8  27 o 342.322 24.846  145.399   20.394  143.929   26.450  147.554   32.025  337.185 32.911  337.786 40.050  -0.6009521     51.83715 
1 1 1 -2  -8  28 o 163.264 21.792  33.405    8.3752  36.132    9.6120  24.808    17.068  169.210 24.219  137.804 44.794  31.40561       50.92260 
1 1 1 -2  -8  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -8  30 o 273.447 20.935  93.441    13.716  93.480    20.206  93.407    18.678  267.687 31.893  269.172 29.210  -1.485077      43.24780 
1 1 1 -2  -8  31 o 272.776 24.505  94.787    15.966  101.291   20.897  85.665    24.746  277.269 31.792  246.445 43.163  30.82361       53.60805 
1 1 1 -2  -8  32 o 302.721 36.330  125.684   26.021  0.0000    0.0000  125.684   26.021  ?       ?       302.721 36.330  0.000000       36.32974 
1 1 1 -2  -8  33 o 220.525 18.806  61.489    9.9169  60.254    14.513  62.571    13.582  211.859 29.147  217.890 26.355  -6.031143      39.29514 
1 1 1 -2  -8  34 o 177.555 22.083  41.019    9.2623  48.467    11.521  27.410    15.575  190.918 25.643  132.885 42.757  58.03307       49.85744 
1 1 1 -2  -8  35 o 140.119 63.791  42.087    47.423  42.087    47.423  0.0000    0.0000  140.119 63.791  ?       ?       0.000000       63.79118 
1 1 1 -2  -8  36 o 94.579  25.576  12.386    5.9791  17.239    7.4597  3.6668    9.9993  110.537 27.943  75.249  31.859  35.28806       42.37700 
1 1 1 -2  -7  1  o 150.539 12.151  27.589    4.3785  28.007    6.6876  27.275    5.7926  150.808 18.773  149.160 16.354  1.648529       24.89750 
1 1 1 -2  -7  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -7  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -7  4  o 404.588 15.889  198.573   15.490  155.493   21.606  244.127   22.218  356.496 25.268  447.959 20.599  -91.46313      32.60050 
1 1 1 -2  -7  5  o 335.679 18.342  137.051   14.808  0.0000    0.0000  137.051   14.808  ?       ?       335.679 18.342  0.000000       18.34201 
1 1 1 -2  -7  6  o 198.811 9.5406  47.884    4.5659  47.117    6.3220  48.719    6.6015  196.866 13.381  200.162 13.744  -3.295837      19.18229 
1 1 1 -2  -7  7  o 294.271 18.810  105.503   13.294  109.627   18.559  101.157   19.051  298.768 25.988  286.523 27.893  12.24460       38.12375 
1 1 1 -2  -7  8  o 283.384 14.008  97.476    9.5536  101.109   14.336  94.573    12.814  287.697 20.780  278.445 19.179  9.251709       28.27756 
1 1 1 -2  -7  9  o 761.762 38.647  720.280   70.842  720.280   70.842  0.0000    0.0000  761.762 38.647  ?       ?       0.000000       38.64684 
1 1 1 -2  -7  10 o 53.180  16.111  3.4489    2.2465  10.771    4.3368  0.7634    2.6264  92.347  20.030  41.176  16.778  51.17092       26.12850 
1 1 1 -2  -7  11 o 240.098 12.283  70.001    7.0959  69.374    9.8463  70.677    10.235  238.337 17.228  240.491 17.754  -2.153809      24.73906 
1 1 1 -2  -7  12 o 670.559 50.647  580.283   81.386  0.0000    0.0000  580.283   81.386  ?       ?       670.559 50.647  0.000000       50.64700 
1 1 1 -2  -7  13 o 297.466 15.287  107.754   10.942  103.740   13.148  116.795   19.732  291.202 18.803  307.013 26.893  -15.81015      32.81471 
1 1 1 -2  -7  14 o 356.276 18.358  154.908   15.738  149.225   19.640  165.102   26.306  348.454 23.483  364.561 30.158  -16.10681      38.22257 
1 1 1 -2  -7  15 o 139.210 15.381  23.794    5.0834  23.420    7.9373  24.054    6.6189  136.305 25.043  139.126 20.304  -2.821091      32.23975 
1 1 1 -2  -7  16 o 269.498 25.800  89.463    16.581  89.463    16.581  0.0000    0.0000  269.498 25.800  ?       ?       0.000000       25.79962 
1 1 1 -2  -7  17 o 341.327 18.788  141.746   15.423  132.645   18.727  160.929   27.188  329.372 23.710  361.332 31.481  -31.95972      39.41058 
1 1 1 -2  -7  18 f 358.634 16.778  156.111   14.487  149.546   20.809  162.284   20.180  349.850 24.798  364.807 23.031  -14.95706      33.84316 
1 1 1 -2  -7  19 o 485.645 28.560  288.250   33.338  0.0000    0.0000  288.250   33.338  ?       ?       485.645 28.560  0.000000       28.55994 
1 1 1 -2  -7  20 o 282.385 16.760  96.921    11.375  79.340    18.372  107.851   14.485  253.150 30.686  297.486 20.290  -44.33595      36.78736 
1 1 1 -2  -7  21 o 702.173 28.658  602.893   48.479  562.705   74.883  631.890   63.608  671.329 46.490  715.892 36.928  -44.56323      59.37131 
1 1 1 -2  -7  22 o 192.257 26.336  45.913    11.903  45.913    11.903  0.0000    0.0000  192.257 26.336  ?       ?       0.000000       26.33593 
1 1 1 -2  -7  23 o 825.333 35.308  841.678   70.191  716.815   123.109 901.817   85.439  737.067 70.024  850.501 41.738  -113.4338      81.51917 
1 1 1 -2  -7  24 o 469.134 24.428  269.565   27.572  256.028   47.115  276.616   34.003  449.990 43.928  473.562 29.894  -23.57202      53.13463 
1 1 1 -2  -7  25 o 295.230 69.146  121.142   48.414  0.0000    0.0000  121.142   48.414  ?       ?       295.230 69.146  0.000000       69.14650 
1 1 1 -2  -7  26 o 584.398 32.143  426.268   45.175  393.314   69.095  450.873   59.704  546.147 53.071  594.382 41.874  -48.23486      67.60175 
1 1 1 -2  -7  27 o 588.443 30.472  433.611   43.142  361.416   59.904  511.404   62.184  523.390 47.940  630.081 41.103  -106.6908      63.14837 
1 1 1 -2  -7  28 o 168.472 25.474  35.998    10.038  35.998    10.038  0.0000    0.0000  168.472 25.474  ?       ?       0.000000       25.47428 
1 1 1 -2  -7  29 o 174.291 19.538  37.907    8.0799  36.077    10.331  40.790    12.965  167.778 26.376  176.592 31.569  -8.814285      41.13760 
1 1 1 -2  -7  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -7  31 o 110.189 40.551  14.908    14.187  0.0000    0.0000  14.908    14.187  ?       ?       110.189 40.551  0.000000       40.55105 
1 1 1 -2  -7  32 o 88.429  20.948  10.216    4.4030  10.578    4.7407  7.9431    11.878  89.785  22.037  90.991  36.164  -1.205574      42.34924 
1 1 1 -2  -7  33 f 76.694  24.166  7.6039    4.9966  7.0035    5.3793  11.379    13.488  74.826  25.180  99.172  38.807  -24.34668      46.26023 
1 1 1 -2  -7  34 o 156.178 27.956  33.247    10.154  33.247    10.154  0.0000    0.0000  156.178 27.956  ?       ?       0.000000       27.95637 
1 1 1 -2  -7  35 o 82.878  26.816  9.2414    6.1209  8.1012    6.9345  13.263    13.023  79.842  28.494  99.549  38.359  -19.70705      47.78438 
1 1 1 -2  -6  1  f 512.306 39.399  324.944   48.355  324.944   48.355  0.0000    0.0000  512.306 39.399  ?       ?       0.000000       39.39866 
1 1 1 -2  -6  2  o 649.122 21.694  512.286   33.949  509.400   47.929  515.193   48.094  644.939 30.872  648.625 30.801  -3.686157      43.60941 
1 1 1 -2  -6  3  o 490.236 23.168  292.762   27.342  219.717   38.367  368.143   38.976  421.058 38.157  548.385 29.549  -127.3272      48.26065 
1 1 1 -2  -6  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -6  5  f 420.964 23.729  216.149   24.019  0.0000    0.0000  216.149   24.019  ?       ?       420.964 23.729  0.000000       23.72942 
1 1 1 -2  -6  6  o 401.543 20.336  196.189   19.650  197.640   24.788  193.737   32.236  402.088 25.670  396.206 34.030  5.882965       42.62568 
1 1 1 -2  -6  7  o 797.465 34.187  781.465   65.667  721.778   105.376 819.359   83.964  753.729 58.363  812.498 42.957  -58.76886      72.46784 
1 1 1 -2  -6  8  f 387.072 20.965  182.551   19.518  182.551   19.518  0.0000    0.0000  387.072 20.965  ?       ?       0.000000       20.96464 
1 1 1 -2  -6  9  o 632.167 26.062  488.462   39.690  651.962   56.428  328.365   55.837  728.216 32.176  511.225 45.723  216.9903       55.90969 
1 1 1 -2  -6  10 o 340.312 16.514  140.809   13.527  128.975   24.532  145.980   16.215  322.443 31.932  346.037 19.488  -23.59348      37.40953 
1 1 1 -2  -6  11 o 109.256 22.826  15.097    5.8263  0.0000    0.0000  15.097    5.8263  ?       ?       109.256 22.826  0.000000       22.82578 
1 1 1 -2  -6  12 o 436.105 17.093  231.575   17.962  223.466   24.377  241.209   26.569  426.674 23.758  442.968 24.945  -16.29373      34.44880 
1 1 1 -2  -6  13 o 270.830 18.874  89.784    12.264  92.022    17.303  87.525    17.384  272.362 26.656  265.322 27.539  7.039429       38.32649 
1 1 1 -2  -6  14 o 119.782 14.489  17.661    4.1048  21.257    6.5638  15.351    5.2604  130.260 21.630  110.474 20.477  19.78640       29.78564 
1 1 1 -2  -6  15 o 355.202 28.665  156.026   24.373  156.026   24.373  0.0000    0.0000  355.202 28.665  ?       ?       0.000000       28.66548 
1 1 1 -2  -6  16 o 212.716 13.538  55.018    6.9161  56.294    8.2227  51.932    12.787  214.879 15.965  204.495 26.524  10.38350       30.95771 
1 1 1 -2  -6  17 o 320.166 16.488  124.539   12.702  116.622   16.046  137.824   20.787  309.061 21.642  335.347 25.876  -26.28589      33.73293 
1 1 1 -2  -6  18 o 329.644 29.686  133.579   23.373  0.0000    0.0000  133.579   23.373  ?       ?       329.644 29.686  0.000000       29.68630 
1 1 1 -2  -6  19 f 622.904 30.877  474.466   46.289  503.597   74.429  456.091   59.112  635.781 48.865  607.879 40.510  27.90198       63.47308 
1 1 1 -2  -6  20 o 966.217 42.447  1153.59   98.774  1221.28   158.254 1110.39   126.423 977.305 67.487  939.957 55.964  37.34833       87.67226 
1 1 1 -2  -6  21 f 512.978 40.385  326.700   49.612  326.700   49.612  0.0000    0.0000  512.978 40.385  ?       ?       0.000000       40.38549 
1 1 1 -2  -6  22 o 844.467 38.959  883.130   79.213  879.902   103.175 887.765   123.626 835.171 51.420  830.830 62.083  4.341431       80.61156 
1 1 1 -2  -6  23 o 627.075 29.904  483.209   45.141  483.052   66.851  483.341   61.202  620.154 44.956  622.389 40.958  -2.235474      60.81622 
1 1 1 -2  -6  24 o 124.821 29.772  19.898    8.8455  0.0000    0.0000  19.898    8.8455  ?       ?       124.821 29.772  0.000000       29.77211 
1 1 1 -2  -6  25 o 291.437 21.969  104.307   15.343  100.899   21.348  107.949   22.067  284.012 31.673  293.899 31.597  -9.886597      44.73824 
1 1 1 -2  -6  26 f 541.203 29.126  363.823   37.916  332.294   53.945  394.605   53.303  507.761 44.454  556.948 39.907  -49.18640      59.73898 
1 1 1 -2  -6  27 o 560.147 29.252  392.184   39.422  331.438   56.104  451.423   55.404  501.564 46.876  593.436 38.885  -91.87167      60.90458 
1 1 1 -2  -6  28 o 539.455 37.737  376.437   48.837  376.437   48.837  0.0000    0.0000  539.455 37.737  ?       ?       0.000000       37.73660 
1 1 1 -2  -6  29 o 86.131  21.389  9.5513    4.4274  11.086    4.7206  -1.6610   12.761  92.785  21.496  78.867  34.679  13.91839       40.80032 
1 1 1 -2  -6  30 o 273.837 23.528  94.662    15.404  112.325   21.037  74.245    22.617  294.587 29.997  231.582 42.000  63.00528       51.61228 
1 1 1 -2  -6  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -6  32 o 162.529 21.702  33.907    8.3029  36.760    9.9659  27.432    15.013  167.570 25.432  136.926 41.683  30.64351       48.82858 
1 1 1 -2  -6  33 o 63.670  25.195  3.4251    5.7415  3.4251    5.7415  0.0000    0.0000  63.670  25.195  ?       ?       0.000000       25.19501 
1 1 1 -2  -6  34 o 172.029 21.665  38.521    8.7988  51.926    11.242  17.321    14.137  198.561 23.932  110.239 40.495  88.32185       47.03851 
1 1 1 -2  -6  35 f 181.707 20.436  42.929    8.8097  46.064    11.495  38.468    13.714  183.931 26.664  160.256 36.291  23.67557       45.03379 
1 1 1 -2  -5  1  o 514.964 20.804  322.420   25.811  313.283   36.391  331.668   36.614  505.663 29.944  520.510 29.254  -14.84680      41.86215 
1 1 1 -2  -5  2  o 545.991 19.672  362.115   25.888  348.983   36.498  375.412   36.727  534.169 28.403  554.295 27.531  -20.12592      39.55644 
1 1 1 -2  -5  3  o 649.138 31.393  516.309   49.052  370.876   68.887  665.896   69.864  542.065 53.328  734.311 39.555  -192.2455      66.39638 
1 1 1 -2  -5  4  o 492.634 28.905  297.115   34.227  0.0000    0.0000  297.115   34.227  ?       ?       492.634 28.905  0.000000       28.90511 
1 1 1 -2  -5  5  o 556.444 40.619  383.673   54.192  383.673   54.192  0.0000    0.0000  556.444 40.619  ?       ?       0.000000       40.61936 
1 1 1 -2  -5  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -5  7  o 399.670 24.499  195.056   23.526  195.056   23.526  0.0000    0.0000  399.670 24.499  ?       ?       0.000000       24.49939 
1 1 1 -2  -5  8  o 721.566 31.701  638.545   55.090  763.476   77.641  511.880   78.178  785.014 41.110  637.721 51.208  147.2938       65.66831 
1 1 1 -2  -5  9  o 423.905 17.314  218.264   17.682  209.352   23.972  228.897   26.187  413.941 24.092  432.659 25.179  -18.71796      34.84842 
1 1 1 -2  -5  10 o 285.745 18.970  99.595    13.013  0.0000    0.0000  99.595    13.013  ?       ?       285.745 18.970  0.000000       18.97025 
1 1 1 -2  -5  11 o 424.684 31.258  223.036   31.824  0.0000    0.0000  223.036   31.824  ?       ?       424.684 31.258  0.000000       31.25803 
1 1 1 -2  -5  12 o 77.386  10.192  7.3710    1.8579  8.2891    2.3571  5.8649    3.0189  81.820  12.314  68.233  18.050  13.58660       21.85077 
1 1 1 -2  -5  13 o 417.116 20.073  212.682   20.155  216.108   28.487  209.248   28.520  417.881 28.406  410.978 28.929  6.902588       40.54349 
1 1 1 -2  -5  14 f 422.362 31.850  222.058   32.238  222.058   32.238  0.0000    0.0000  422.362 31.850  ?       ?       0.000000       31.84993 
1 1 1 -2  -5  15 f 621.191 32.097  477.741   47.972  496.563   68.091  459.191   67.597  625.659 45.387  600.498 47.001  25.16089       65.33844 
1 1 1 -2  -5  16 o 391.891 24.418  188.069   22.987  179.564   32.645  196.433   32.374  379.707 36.043  397.928 34.024  -18.22156      49.56596 
1 1 1 -2  -5  17 f 534.668 42.749  356.022   54.722  0.0000    0.0000  356.022   54.722  ?       ?       534.668 42.749  0.000000       42.74888 
1 1 1 -2  -5  18 o 303.622 21.100  112.394   15.370  109.813   21.996  114.856   21.486  298.384 30.986  305.525 29.496  -7.140625      42.77983 
1 1 1 -2  -5  19 o 826.096 39.322  839.720   78.198  837.648   101.988 842.676   121.811 819.394 51.821  816.038 62.301  3.356018       81.03577 
1 1 1 -2  -5  20 o 407.125 24.244  202.215   23.722  189.118   33.040  216.147   34.079  391.320 35.354  418.892 33.989  -27.57196      49.04266 
1 1 1 -2  -5  21 o 305.401 31.141  115.253   22.640  115.253   22.640  0.0000    0.0000  305.401 31.141  ?       ?       0.000000       31.14143 
1 1 1 -2  -5  22 o 1042.37 57.193  1383.40   143.377 1318.69   204.112 1446.42   201.446 985.374 86.682  1039.57 80.901  -54.19525      118.5701 
1 1 1 -2  -5  23 o 123.983 20.467  19.178    5.9126  22.465    7.2189  12.479    10.305  133.917 23.166  103.650 34.852  30.26672       41.84948 
1 1 1 -2  -5  24 o 490.603 37.941  300.871   44.590  0.0000    0.0000  300.871   44.590  ?       ?       490.603 37.941  0.000000       37.94135 
1 1 1 -2  -5  25 o 458.469 22.743  257.671   25.095  262.398   46.561  255.736   29.792  453.944 42.998  455.238 27.232  -1.293488      50.89618 
1 1 1 -2  -5  26 o 290.772 20.970  104.018   14.622  107.720   21.359  100.753   20.059  292.871 30.662  283.469 29.753  9.402252       42.72456 
1 1 1 -2  -5  27 o 184.985 25.433  43.094    11.058  43.094    11.058  0.0000    0.0000  184.985 25.433  ?       ?       0.000000       25.43299 
1 1 1 -2  -5  28 o 273.877 16.803  92.135    11.057  102.865   13.275  67.831    19.979  288.714 19.153  226.760 37.827  61.95383       42.39924 
1 1 1 -2  -5  29 o 241.655 18.521  72.376    10.723  74.369    11.115  45.631    40.724  244.828 18.953  176.419 67.870  68.40895       70.46668 
1 1 1 -2  -5  30 o 435.205 28.352  242.898   29.627  0.0000    0.0000  242.898   29.627  ?       ?       435.205 28.352  0.000000       28.35166 
1 1 1 -2  -5  31 o 197.320 20.783  49.248    9.7521  59.923    12.671  33.738    15.273  215.900 24.758  153.608 40.584  62.29216       47.53935 
1 1 1 -2  -5  32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -5  33 o 71.032  25.504  5.9024    5.5642  5.9024    5.5642  0.0000    0.0000  71.032  25.504  ?       ?       0.000000       25.50406 
1 1 1 -2  -5  34 o 118.421 19.010  18.177    5.2512  15.551    6.9482  21.675    8.0189  106.103 27.048  125.517 27.246  -19.41401      38.39164 
1 1 1 -2  -5  35 o 131.308 35.822  26.036    11.669  0.0000    0.0000  26.036    11.669  ?       ?       131.308 35.822  0.000000       35.82200 
1 1 1 -2  -4  1  o 238.190 13.627  68.873    7.8033  67.029    12.877  69.942    9.8095  233.721 23.124  239.660 17.066  -5.938843      28.73975 
1 1 1 -2  -4  2  o 914.529 53.319  1049.89   117.212 846.490   165.592 1254.14   165.933 795.358 87.692  986.313 70.143  -190.9548      112.2934 
1 1 1 -2  -4  3  o 126.361 11.192  19.456    3.3791  0.0000    0.0000  19.456    3.3791  ?       ?       126.361 11.192  0.000000       11.19210 
1 1 1 -2  -4  4  o 337.511 14.491  138.134   11.780  136.203   17.198  139.841   16.168  334.237 21.426  338.925 19.847  -4.687378      29.20515 
1 1 1 -2  -4  5  f 524.226 23.130  334.679   29.202  333.636   36.881  336.431   47.809  522.003 29.384  521.666 38.226  0.3361206      48.21486 
1 1 1 -2  -4  6  o 863.195 48.777  930.011   101.236 930.011   101.236 0.0000    0.0000  863.195 48.777  ?       ?       0.000000       48.77714 
1 1 1 -2  -4  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -4  8  o 305.593 11.862  113.114   8.7345  125.294   12.408  101.150   12.298  321.214 16.051  288.315 17.754  32.89874       23.93384 
1 1 1 -2  -4  9  o 462.986 20.015  260.767   22.319  259.688   31.128  261.909   32.019  460.295 28.146  462.091 28.845  -1.796600      40.30172 
1 1 1 -2  -4  10 o 525.842 39.729  344.320   50.063  0.0000    0.0000  344.320   50.063  ?       ?       525.842 39.729  0.000000       39.72868 
1 1 1 -2  -4  11 o 292.023 15.707  103.726   11.033  98.302    16.958  107.707   14.528  282.575 25.119  296.832 20.397  -14.25659      32.35756 
1 1 1 -2  -4  12 o 416.932 18.916  212.002   18.991  199.291   27.955  222.896   25.880  401.424 29.041  425.846 25.287  -24.42194      38.50757 
1 1 1 -2  -4  13 o 80.484  18.429  8.1993    3.5036  8.1993    3.5036  0.0000    0.0000  80.484  18.429  ?       ?       0.000000       18.42930 
1 1 1 -2  -4  14 o 204.228 13.279  50.784    6.5118  51.913    11.016  50.178    8.0735  204.847 22.652  202.500 16.661  2.347504       28.11996 
1 1 1 -2  -4  15 o 278.934 15.484  94.704    10.386  96.317    17.162  93.772    13.046  279.297 25.741  276.855 19.646  2.442657       32.38181 
1 1 1 -2  -4  16 o 269.957 19.454  89.004    12.594  0.0000    0.0000  89.004    12.594  ?       ?       269.957 19.454  0.000000       19.45412 
1 1 1 -2  -4  17 o 212.322 17.500  55.012    8.8907  61.137    12.475  48.691    12.674  222.996 23.527  198.040 27.227  24.95605       35.98392 
1 1 1 -2  -4  18 f 337.240 22.254  138.661   18.018  131.096   25.983  145.668   25.007  325.794 33.512  344.255 30.400  -18.46069      45.24584 
1 1 1 -2  -4  19 o 685.429 34.427  576.005   56.786  563.981   74.354  592.836   87.968  674.177 45.957  688.077 53.372  -13.90009      70.43188 
1 1 1 -2  -4  20 o 453.631 42.482  256.029   45.984  256.029   45.984  0.0000    0.0000  453.631 42.482  ?       ?       0.000000       42.48167 
1 1 1 -2  -4  21 o 363.155 21.802  160.849   19.027  153.565   29.770  165.880   24.739  351.804 35.537  367.585 28.089  -15.78036      45.29787 
1 1 1 -2  -4  22 o 396.843 21.896  192.150   20.896  157.419   31.504  219.434   27.923  355.321 37.280  422.911 27.497  -67.59033      46.32385 
1 1 1 -2  -4  23 o 112.130 27.711  15.993    7.4577  0.0000    0.0000  15.993    7.4577  ?       ?       112.130 27.711  0.000000       27.71055 
1 1 1 -2  -4  24 o 117.349 16.206  17.028    4.4688  19.745    5.0688  7.5445    9.4694  126.383 17.047  88.689  33.040  37.69378       37.17802 
1 1 1 -2  -4  25 o 187.712 16.351  43.154    7.3363  46.651    11.274  40.586    9.6615  193.535 24.691  180.785 22.631  12.75061       33.49348 
1 1 1 -2  -4  26 o 329.467 34.332  137.527   26.908  137.527   26.908  0.0000    0.0000  329.467 34.332  ?       ?       0.000000       34.33201 
1 1 1 -2  -4  27 o 652.532 30.031  534.274   47.183  586.878   73.565  497.513   61.498  667.391 45.938  619.209 41.375  48.18152       61.82376 
1 1 1 -2  -4  28 o 582.510 28.875  428.286   40.480  414.613   68.737  435.547   50.087  546.306 52.773  580.602 35.909  -34.29565      63.83105 
1 1 1 -2  -4  29 o 163.639 29.583  35.012    11.257  0.0000    0.0000  35.012    11.257  ?       ?       163.639 29.583  0.000000       29.58332 
1 1 1 -2  -4  30 o 201.045 14.172  49.769    6.8348  53.462    7.9957  39.750    13.171  207.837 16.059  172.246 32.872  35.59140       36.58498 
1 1 1 -2  -4  31 o 72.749  22.834  6.6819    4.4652  7.0529    5.2363  5.6929    8.5486  75.396  24.830  78.784  30.875  -3.387672      39.62046 
1 1 1 -2  -4  32 o 142.035 25.978  26.807    8.5800  26.807    8.5800  0.0000    0.0000  142.035 25.978  ?       ?       0.000000       25.97838 
1 1 1 -2  -4  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -4  34 o 141.054 20.967  26.040    6.9232  26.233    8.6906  25.705    11.454  138.254 27.006  131.568 35.321  6.686234       44.46208 
1 1 1 -2  -4  35 o 100.648 30.296  14.438    7.9621  -106.9725 53.781  17.158    8.0509  91.376  46.404  109.630 29.691  -18.25443      55.09018 
1 1 1 -2  -3  1  o 168.565 11.011  34.499    4.4564  24.452    6.7726  42.170    5.9180  140.480 20.579  186.229 13.249  -45.74908      24.47568 
1 1 1 -2  -3  2  o 337.845 28.404  140.168   22.953  0.0000    0.0000  140.168   22.953  ?       ?       337.845 28.404  0.000000       28.40448 
1 1 1 -2  -3  3  o 161.759 7.6392  31.680    2.9749  30.608    4.2014  32.758    4.2129  158.729 11.032  164.267 10.681  -5.537292      15.35560 
1 1 1 -2  -3  4  o 198.620 10.831  47.834    5.1740  44.134    8.4184  50.081    6.5591  189.887 18.602  203.005 13.459  -13.11729      22.96025 
1 1 1 -2  -3  5  o 1046.97 64.701  1399.65   162.741 1399.65   162.741 0.0000    0.0000  1046.97 64.701  ?       ?       0.000000       64.70119 
1 1 1 -2  -3  6  o 700.379 42.151  607.875   70.943  607.875   70.943  0.0000    0.0000  700.379 42.151  ?       ?       0.000000       42.15129 
1 1 1 -2  -3  7  o 344.597 13.291  143.885   11.037  163.703   14.860  119.501   16.483  367.201 16.807  312.898 21.959  54.30295       27.65292 
1 1 1 -2  -3  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -3  9  o 987.205 44.155  1212.31   104.971 0.0000    0.0000  1212.31   104.971 ?       ?       987.205 44.155  0.000000       44.15508 
1 1 1 -2  -3  10 o 400.275 14.932  194.385   14.404  186.236   20.591  202.195   20.158  390.636 21.921  407.339 20.564  -16.70279      30.05706 
1 1 1 -2  -3  11 o 277.048 11.551  93.053    7.7090  86.458    11.516  98.407    10.377  266.191 18.027  284.489 15.163  -18.29800      23.55579 
1 1 1 -2  -3  12 o 136.329 11.205  22.652    3.6554  22.652    3.6554  0.0000    0.0000  136.329 11.205  ?       ?       0.000000       11.20495 
1 1 1 -2  -3  13 o 212.456 15.590  55.118    7.9407  50.280    11.256  59.912    11.204  201.330 23.604  220.500 21.313  -19.17038      31.80266 
1 1 1 -2  -3  14 o 412.974 22.890  209.194   22.733  192.849   29.477  233.184   35.712  393.747 31.265  431.836 34.542  -38.08932      46.59010 
1 1 1 -2  -3  15 o 61.194  12.217  4.6951    1.7416  3.4447    2.9636  5.3547    2.1525  55.231  18.690  65.221  14.083  -9.989510      23.40215 
1 1 1 -2  -3  16 o 349.691 26.052  150.081   21.836  0.0000    0.0000  150.081   21.836  ?       ?       349.691 26.052  0.000000       26.05162 
1 1 1 -2  -3  17 o 243.690 13.771  72.090    8.0688  70.809    9.8759  74.663    13.993  241.139 17.074  246.669 23.793  -5.529739      29.28544 
1 1 1 -2  -3  18 f 367.222 23.549  164.461   20.767  156.473   30.334  171.508   28.491  355.751 35.805  373.481 31.903  -17.72989      47.95670 
1 1 1 -2  -3  19 o 328.757 30.442  132.922   23.888  132.922   23.888  0.0000    0.0000  328.757 30.442  ?       ?       0.000000       30.44232 
1 1 1 -2  -3  20 f 1127.06 70.707  1636.41   191.424 1586.61   237.339 1729.09   323.800 1087.43 91.244  1089.38 125.402 -1.942017      155.0849 
1 1 1 -2  -3  21 o 153.429 16.535  28.857    6.0281  29.023    7.9828  28.638    9.1952  152.934 22.275  151.170 26.141  1.764130       34.34394 
1 1 1 -2  -3  22 o 609.880 47.284  468.117   69.077  0.0000    0.0000  468.117   69.077  ?       ?       609.880 47.284  0.000000       47.28398 
1 1 1 -2  -3  23 o 185.959 17.321  42.338    7.6866  38.510    10.270  47.214    11.590  175.904 24.877  195.040 25.203  -19.13557      35.41268 
1 1 1 -2  -3  24 o 657.141 36.042  538.030   56.961  499.592   83.844  570.979   77.626  619.191 56.717  668.807 48.404  -49.61530      74.56336 
1 1 1 -2  -3  25 o 395.800 39.621  199.197   37.352  199.197   37.352  0.0000    0.0000  395.800 39.621  ?       ?       0.000000       39.62121 
1 1 1 -2  -3  26 o 271.708 19.586  90.789    12.761  87.405    18.521  93.849    17.608  263.472 29.631  274.062 26.961  -10.59033      40.06052 
1 1 1 -2  -3  27 o 324.215 22.251  130.226   17.311  120.406   25.310  138.859   23.730  306.065 34.874  331.461 29.978  -25.39597      45.98761 
1 1 1 -2  -3  28 o 131.040 29.857  22.540    9.2341  0.0000    0.0000  22.540    9.2341  ?       ?       131.040 29.857  0.000000       29.85669 
1 1 1 -2  -3  29 o 105.484 18.856  14.138    4.6257  17.342    5.7273  8.1254    7.8447  116.472 21.147  84.586  30.293  31.88589       36.94413 
1 1 1 -2  -3  30 o 94.015  22.221  11.510    4.9633  11.074    6.4988  12.120    7.6887  92.112  27.287  96.402  29.919  -4.290710      40.49352 
1 1 1 -2  -3  31 o 273.799 20.913  94.776    13.719  94.776    13.719  0.0000    0.0000  273.799 20.913  ?       ?       0.000000       20.91250 
1 1 1 -2  -3  32 o 219.036 19.530  60.897    10.219  71.686    14.782  51.021    14.144  233.016 26.762  193.129 31.413  39.88693       41.26701 
1 1 1 -2  -3  33 f 138.432 18.506  24.551    6.0300  26.315    8.2971  22.576    8.7787  140.031 25.481  127.596 29.139  12.43445       38.70918 
1 1 1 -2  -3  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -2  1  o 888.400 53.581  991.251   114.387 0.0000    0.0000  991.251   114.387 ?       ?       888.400 53.581  0.000000       53.58113 
1 1 1 -2  -2  2  o 449.890 17.740  245.695   19.231  239.642   27.215  251.730   27.177  442.973 25.556  454.178 24.881  -11.20468      35.66754 
1 1 1 -2  -2  3  o 217.269 9.7921  57.169    5.1231  54.203    8.4744  58.878    6.4315  210.859 16.785  220.309 12.139  -9.449188      20.71482 
1 1 1 -2  -2  4  o 292.232 10.902  103.389   7.6784  97.746    10.914  108.920   10.804  283.642 16.003  299.577 14.986  -15.93451      21.92455 
1 1 1 -2  -2  5  o 249.742 22.799  76.414    13.595  76.414    13.595  0.0000    0.0000  249.742 22.799  ?       ?       0.000000       22.79882 
1 1 1 -2  -2  6  o 819.272 25.125  817.640   49.637  905.481   70.429  730.943   69.969  858.992 34.028  770.165 37.745  88.82697       50.81963 
1 1 1 -2  -2  7  o 737.719 29.111  665.215   51.747  661.653   73.244  668.765   73.118  731.006 41.675  735.070 41.369  -4.064331      58.72093 
1 1 1 -2  -2  8  o 678.958 39.483  569.912   64.440  0.0000    0.0000  569.912   64.440  ?       ?       678.958 39.483  0.000000       39.48290 
1 1 1 -2  -2  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -2  10 o 780.184 37.795  754.033   70.976  788.910   114.753 732.423   90.327  782.169 61.257  762.081 49.360  20.08795       78.66952 
1 1 1 -2  -2  11 o 371.647 20.138  168.553   18.001  168.553   18.001  0.0000    0.0000  371.647 20.138  ?       ?       0.000000       20.13781 
1 1 1 -2  -2  12 o 646.111 48.167  534.904   74.594  534.904   74.594  0.0000    0.0000  646.111 48.167  ?       ?       0.000000       48.16732 
1 1 1 -2  -2  13 o 533.623 22.408  348.841   28.804  332.820   45.318  359.701   37.311  514.911 36.695  539.348 28.758  -24.43732      46.62159 
1 1 1 -2  -2  14 o 177.520 10.826  38.291    4.6178  40.430    5.5614  33.541    8.2866  182.210 12.722  164.438 21.379  17.77209       24.87814 
1 1 1 -2  -2  15 o 378.608 23.287  175.580   21.182  0.0000    0.0000  175.580   21.182  ?       ?       378.608 23.287  0.000000       23.28696 
1 1 1 -2  -2  16 o 444.107 22.520  240.565   24.067  218.546   35.083  260.138   33.078  420.160 34.901  460.085 29.942  -39.92480      45.98483 
1 1 1 -2  -2  17 o 426.822 25.791  222.512   26.452  218.643   38.938  225.828   36.047  419.985 38.842  427.867 35.207  -7.882568      52.42384 
1 1 1 -2  -2  18 o 804.038 56.258  811.251   108.516 811.251   108.516 0.0000    0.0000  804.038 56.258  ?       ?       0.000000       56.25798 
1 1 1 -2  -2  19 o 760.219 41.007  713.124   74.984  623.804   108.134 795.860   104.071 699.562 64.761  796.783 54.428  -97.22076      84.59554 
1 1 1 -2  -2  20 o 220.522 13.614  59.069    7.2128  48.079    12.622  64.398    8.7891  196.784 27.304  230.040 15.924  -33.25600      31.60782 
1 1 1 -2  -2  21 o 113.080 25.728  16.204    6.8652  0.0000    0.0000  16.204    6.8652  ?       ?       113.080 25.728  0.000000       25.72845 
1 1 1 -2  -2  22 o 712.802 40.300  632.260   69.070  564.163   100.901 692.303   94.747  658.186 64.319  737.686 53.565  -79.50000      83.70289 
1 1 1 -2  -2  23 o 622.793 30.739  478.090   46.075  437.139   78.532  499.586   56.897  581.277 56.680  633.582 37.363  -52.30530      67.88662 
1 1 1 -2  -2  24 o 242.156 28.093  73.032    16.119  73.032    16.119  0.0000    0.0000  242.156 28.093  ?       ?       0.000000       28.09252 
1 1 1 -2  -2  25 o 389.828 24.846  187.613   23.262  188.203   35.676  187.178   30.680  384.335 38.988  386.028 33.244  -1.693481      51.23666 
1 1 1 -2  -2  26 o 105.504 17.723  13.954    4.3544  15.739    5.3606  10.493    7.4656  111.581 20.660  92.445  29.589  19.13602       36.08801 
1 1 1 -2  -2  27 o 190.611 21.567  45.351    9.7504  0.0000    0.0000  45.351    9.7504  ?       ?       190.611 21.567  0.000000       21.56661 
1 1 1 -2  -2  28 o 164.863 15.439  33.551    6.0734  36.169    8.7089  31.072    8.4740  169.459 21.791  156.458 23.130  13.00148       31.77833 
1 1 1 -2  -2  29 o 303.389 16.736  113.630   12.211  124.551   15.717  96.998    19.395  315.841 20.727  273.686 29.836  42.15503       36.32864 
1 1 1 -2  -2  30 o 228.755 28.758  68.410    15.532  68.410    15.532  0.0000    0.0000  228.755 28.758  ?       ?       0.000000       28.75769 
1 1 1 -2  -2  31 o 197.351 15.506  48.444    7.3284  42.467    11.532  52.494    9.4916  179.148 27.543  203.768 19.533  -24.61940      33.76599 
1 1 1 -2  -2  32 o 104.108 17.623  13.908    4.2715  12.923    4.8766  17.155    8.8534  99.154  21.025  110.790 31.572  -11.63651      37.93187 
1 1 1 -2  -2  33 o 178.049 29.553  43.648    12.258  0.0000    0.0000  43.648    12.258  ?       ?       178.049 29.553  0.000000       29.55257 
1 1 1 -2  -2  34 o 227.689 20.571  67.174    11.186  68.012    16.068  66.386    15.582  219.999 31.120  217.965 30.440  2.034027       43.53201 
1 1 1 -2  -1  1  f 509.376 16.889  314.700   20.741  304.826   29.349  324.550   29.314  500.018 24.386  516.141 23.588  -16.12286      33.92725 
1 1 1 -2  -1  2  o 320.365 17.406  124.739   13.412  125.627   19.098  123.875   18.838  320.379 24.887  318.153 24.720  2.226379       35.07717 
1 1 1 -2  -1  3  f 453.988 15.313  249.830   16.760  232.086   23.723  267.510   23.680  436.467 22.590  468.961 20.969  -32.49396      30.82232 
1 1 1 -2  -1  4  o 907.168 67.483  1056.74   146.737 1056.74   146.737 0.0000    0.0000  907.168 67.483  ?       ?       0.000000       67.48300 
1 1 1 -2  -1  5  o 821.388 22.784  820.527   45.138  760.301   58.423  909.719   71.098  788.221 30.760  860.922 34.275  -72.70020      46.05426 
1 1 1 -2  -1  6  o 513.116 25.869  321.377   31.943  287.807   40.701  375.212   51.542  483.210 35.129  550.799 39.013  -67.58862      52.49814 
1 1 1 -2  -1  7  o 491.417 32.969  296.902   38.888  0.0000    0.0000  296.902   38.888  ?       ?       491.417 32.969  0.000000       32.96888 
1 1 1 -2  -1  8  o 549.983 20.894  367.830   27.692  341.172   43.041  386.660   36.173  526.428 34.048  562.612 26.708  -36.18390      43.27344 
1 1 1 -2  -1  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  -1  10 o 446.234 21.328  242.818   22.910  265.926   51.652  237.158   25.563  458.311 47.363  440.366 24.136  17.94473       53.15865 
1 1 1 -2  -1  11 o 101.652 17.189  12.890    4.0683  12.890    4.0683  0.0000    0.0000  101.652 17.189  ?       ?       0.000000       17.18946 
1 1 1 -2  -1  12 o 627.865 26.374  484.895   39.890  488.886   56.917  481.043   55.921  624.296 37.943  619.481 37.568  4.815613       53.39452 
1 1 1 -2  -1  13 o 614.668 29.356  467.227   43.437  435.306   57.546  509.502   66.223  586.714 40.882  633.008 43.600  -46.29358      59.76852 
1 1 1 -2  -1  14 o 375.898 31.151  175.514   28.016  0.0000    0.0000  175.514   28.016  ?       ?       375.898 31.151  0.000000       31.15130 
1 1 1 -2  -1  15 o 444.401 19.975  240.630   21.376  236.972   26.255  247.824   36.817  439.894 24.823  447.007 34.380  -7.113037      42.40470 
1 1 1 -2  -1  16 o 240.917 14.148  70.502    8.1926  70.240    13.247  70.664    10.426  239.207 23.230  240.724 18.071  -1.516220      29.43112 
1 1 1 -2  -1  17 o 518.229 31.834  329.208   39.636  329.208   39.636  0.0000    0.0000  518.229 31.834  ?       ?       0.000000       31.83378 
1 1 1 -2  -1  18 o 576.565 28.224  405.713   39.167  394.504   67.304  411.453   48.162  561.967 50.134  579.057 34.609  -17.09033      60.91968 
1 1 1 -2  -1  19 o 354.601 21.102  153.132   17.984  161.881   28.060  147.032   23.428  362.526 32.402  346.220 28.275  16.30594       43.00407 
1 1 1 -2  -1  20 f 466.993 29.474  267.466   33.060  0.0000    0.0000  267.466   33.060  ?       ?       466.993 29.474  0.000000       29.47377 
1 1 1 -2  -1  21 o 307.867 16.501  115.233   12.220  110.963   15.592  122.032   19.674  301.324 21.576  315.212 26.086  -13.88763      33.85312 
1 1 1 -2  -1  22 o 250.617 16.370  76.502    9.8504  88.526    16.749  70.145    12.179  267.925 26.230  239.160 21.317  28.76491       33.79971 
1 1 1 -2  -1  23 o 672.634 32.927  559.856   53.307  522.563   69.665  612.537   82.801  642.895 45.172  692.940 49.827  -50.04523      67.25525 
1 1 1 -2  -1  24 o 337.540 34.663  143.179   27.846  143.179   27.846  0.0000    0.0000  337.540 34.663  ?       ?       0.000000       34.66253 
1 1 1 -2  -1  25 o 152.567 15.649  28.615    5.6826  29.532    7.9267  27.647    8.1507  153.708 21.986  148.255 23.559  5.453033       32.22483 
1 1 1 -2  -1  26 o 137.222 24.340  23.924    7.7683  0.0000    0.0000  23.924    7.7683  ?       ?       137.222 24.340  0.000000       24.34015 
1 1 1 -2  -1  27 o 335.410 17.457  138.283   14.087  128.591   25.108  142.736   17.018  315.987 33.418  339.490 20.865  -23.50360      39.39662 
1 1 1 -2  -1  28 o 298.337 16.639  109.645   11.937  115.354   15.534  101.414   18.652  304.110 21.292  281.881 27.769  22.22839       34.99244 
1 1 1 -2  -1  29 o 272.860 22.139  93.716    14.459  100.796   19.642  85.343    21.361  278.659 29.651  252.037 36.139  26.62131       46.74603 
1 1 1 -2  -1  30 f 147.435 19.069  27.500    6.6287  27.602    8.7362  27.362    10.177  145.066 25.895  142.402 30.518  2.664261       40.02377 
1 1 1 -2  -1  31 o 46.234  19.614  0.3579    3.8024  2.4720    4.7046  -3.6248   6.4572  57.142  22.744  51.025  23.348  6.116383       32.59443 
1 1 1 -2  -1  32 o 65.531  27.025  2.6726    6.9181  0.0000    0.0000  2.6726    6.9181  ?       ?       65.531  27.025  0.000000       27.02485 
1 1 1 -2  -1  33 o 84.785  21.326  9.6035    4.3605  7.7293    5.4260  13.021    7.3269  76.947  25.272  96.671  29.054  -19.72353      38.50758 
1 1 1 -2  0   1  o 81.904  6.4760  8.1526    1.2701  8.4995    1.4762  7.1638    2.4923  83.556  7.3941  75.723  14.153  7.832787       15.96828 
1 1 1 -2  0   2  o 788.074 28.590  758.573   54.306  707.417   71.608  827.826   83.316  757.050 39.314  817.683 42.349  -60.63281      57.78433 
1 1 1 -2  0   3  o 323.020 25.336  127.757   19.600  127.757   19.600  0.0000    0.0000  323.020 25.336  ?       ?       0.000000       25.33552 
1 1 1 -2  0   4  o 658.368 28.864  529.847   45.766  644.643   64.898  416.281   64.549  723.386 37.286  577.423 46.702  145.9629       59.76077 
1 1 1 -2  0   5  o 217.181 13.338  57.282    6.9599  59.445    10.006  55.254    9.6876  220.595 18.972  212.605 19.076  7.989990       26.90421 
1 1 1 -2  0   6  o 123.612 10.851  18.615    3.2053  0.0000    0.0000  18.615    3.2053  ?       ?       123.612 10.851  0.000000       10.85070 
1 1 1 -2  0   7  o 1435.05 52.749  2578.91   182.442 2572.88   279.735 2583.37   240.671 1396.39 83.357  1416.30 70.609  -19.91125      109.2433 
1 1 1 -2  0   8  o 292.989 12.664  104.049   8.9364  98.150    17.100  106.266   10.482  282.770 25.316  295.888 14.719  -13.11832      29.28447 
1 1 1 -2  0   9  o 261.078 16.287  82.943    10.215  80.477    11.481  92.308    22.374  256.830 18.643  271.826 34.898  -14.99628      39.56545 
1 1 1 -2  0   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  0   11 o 125.333 7.0772  19.044    2.1328  16.288    3.0519  21.674    2.9817  115.473 11.083  133.544 9.3064  -18.07082      14.47226 
1 1 1 -2  0   12 o 114.054 11.699  15.921    3.1758  16.335    4.7193  15.579    4.2934  114.580 17.624  112.071 16.350  2.508789       24.04012 
1 1 1 -2  0   13 o 161.436 17.921  32.090    6.8669  0.0000    0.0000  32.090    6.8669  ?       ?       161.436 17.921  0.000000       17.92064 
1 1 1 -2  0   14 o 945.383 43.931  1125.22   99.994  1128.26   161.130 1123.32   127.519 913.522 73.685  931.674 56.965  -18.15179      93.13683 
1 1 1 -2  0   15 o 918.482 41.050  1048.43   90.795  1072.24   117.251 1012.78   143.494 920.155 53.005  881.089 67.983  39.06592       86.20473 
1 1 1 -2  0   16 o 758.599 44.794  714.825   81.672  714.825   81.672  0.0000    0.0000  758.599 44.794  ?       ?       0.000000       44.79398 
1 1 1 -2  0   17 o 823.914 43.965  839.213   87.135  818.209   126.424 858.219   120.262 801.907 65.882  824.458 60.848  -22.55133      89.68286 
1 1 1 -2  0   18 o 248.650 16.940  75.215    10.108  69.833    14.722  80.016    13.903  238.239 26.018  255.730 22.757  -17.49055      34.56590 
1 1 1 -2  0   19 o 635.091 45.512  502.059   69.319  0.0000    0.0000  502.059   69.319  ?       ?       635.091 45.512  0.000000       45.51212 
1 1 1 -2  0   20 o 130.380 17.612  20.982    5.4020  31.384    60.224  20.898    5.4239  200.129 80.783  130.093 17.730  70.03548       82.70535 
1 1 1 -2  0   21 o 457.205 26.067  255.964   28.653  260.389   44.225  252.763   37.616  456.638 40.536  451.853 34.749  4.785736       53.39198 
1 1 1 -2  0   22 o 123.587 12.434  18.677    3.6595  19.221    4.5531  17.684    6.1504  124.971 15.418  118.591 22.300  6.379303       27.11097 
1 1 1 -2  0   23 o 453.284 41.978  259.865   45.416  259.865   45.416  0.0000    0.0000  453.284 41.978  ?       ?       0.000000       41.97775 
1 1 1 -2  0   24 o 218.005 12.956  57.847    6.7884  56.904    8.6256  59.382    11.003  215.625 16.700  219.437 21.027  -3.811844      26.85131 
1 1 1 -2  0   25 o 149.790 13.857  27.500    4.9544  28.223    7.7031  26.990    6.4703  150.120 21.899  147.493 18.582  2.626358       28.72050 
1 1 1 -2  0   26 o 71.785  24.119  6.0271    4.9354  0.0000    0.0000  6.0271    4.9354  ?       ?       71.785  24.119  0.000000       24.11893 
1 1 1 -2  0   27 o 322.191 17.585  127.844   13.627  131.961   24.798  126.063   16.310  319.880 32.564  318.450 21.338  1.430511       38.93212 
1 1 1 -2  0   28 o 153.425 11.886  28.852    4.3683  31.221    5.4689  24.676    7.2604  159.093 14.394  139.076 22.383  20.01762       26.61185 
1 1 1 -2  0   29 o 282.683 34.250  106.640   22.898  106.640   22.898  0.0000    0.0000  282.683 34.250  ?       ?       0.000000       34.24995 
1 1 1 -2  0   30 o 278.584 15.399  96.120    10.316  97.224    13.286  94.443    16.372  277.832 19.940  270.386 25.377  7.445770       32.27375 
1 1 1 -2  0   31 o 122.826 26.412  20.317    7.5991  0.0000    0.0000  20.317    7.5991  ?       ?       122.826 26.412  0.000000       26.41195 
1 1 1 -2  0   32 o 179.179 16.569  40.476    7.0864  41.478    10.232  39.551    9.8239  177.086 24.595  173.123 24.162  3.962814       34.47793 
1 1 1 -2  0   33 o 61.520  21.617  4.4959    3.9779  0.6552    4.9381  11.595    6.7137  52.278  22.271  91.654  27.869  -39.37519      35.67466 
1 1 1 -2  1   1  o 302.118 10.402  110.464   7.5759  113.182   10.721  107.753   10.707  305.443 14.580  297.974 14.931  7.469391       20.86948 
1 1 1 -2  1   2  f 412.173 23.573  207.202   23.360  207.202   23.360  0.0000    0.0000  412.173 23.573  ?       ?       0.000000       23.57336 
1 1 1 -2  1   3  o 866.120 35.890  922.081   74.883  1194.15   105.940 650.413   105.862 981.015 44.849  714.250 62.006  266.7657       76.52538 
1 1 1 -2  1   4  o 597.281 23.663  434.413   34.053  427.993   48.159  440.832   48.158  590.139 33.945  599.112 33.428  -8.972778      47.64142 
1 1 1 -2  1   5  o 709.430 49.970  629.917   85.037  0.0000    0.0000  629.917   85.037  ?       ?       709.430 49.970  0.000000       49.96970 
1 1 1 -2  1   6  o 602.211 20.050  440.530   29.110  434.143   41.221  446.885   41.115  595.862 28.739  604.694 28.241  -8.832031      40.29271 
1 1 1 -2  1   7  o 231.575 8.9894  64.902    5.0162  68.179    8.0024  62.781    6.4381  236.928 14.053  227.541 11.760  9.387604       18.32448 
1 1 1 -2  1   8  o 479.208 19.190  279.162   22.156  284.087   31.522  274.354   31.147  481.730 27.215  473.341 27.373  8.389221       38.59959 
1 1 1 -2  1   9  o 500.898 37.343  311.666   44.834  311.666   44.834  0.0000    0.0000  500.898 37.343  ?       ?       0.000000       37.34320 
1 1 1 -2  1   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  1   11 o 418.233 19.973  213.678   20.109  213.870   25.898  213.387   31.910  416.760 25.867  414.081 32.172  2.678711       41.28166 
1 1 1 -2  1   12 o 343.997 27.978  146.626   23.035  0.0000    0.0000  146.626   23.035  ?       ?       343.997 27.978  0.000000       27.97761 
1 1 1 -2  1   13 o 309.096 18.065  116.596   13.422  122.377   19.901  111.774   18.178  314.784 26.431  301.049 25.244  13.73578       36.54932 
1 1 1 -2  1   14 o 770.775 36.584  736.682   67.883  778.740   109.991 710.806   86.275  776.302 59.132  750.045 47.895  26.25677       76.09595 
1 1 1 -2  1   15 o 189.338 14.954  43.681    6.7803  40.778    8.7658  48.004    10.698  182.156 20.276  197.389 22.871  -15.23268      30.56495 
1 1 1 -2  1   16 o 328.710 21.458  131.680   16.935  131.680   16.935  0.0000    0.0000  328.710 21.458  ?       ?       0.000000       21.45750 
1 1 1 -2  1   17 o 518.236 24.024  326.900   29.976  310.620   38.951  350.546   46.944  503.463 32.215  533.830 36.647  -30.36642      48.79340 
1 1 1 -2  1   18 o 114.465 12.854  16.045    3.4908  16.934    5.1442  15.287    4.7525  116.728 18.900  110.854 18.403  5.873276       26.37935 
1 1 1 -2  1   19 f 386.075 22.993  181.848   21.334  0.0000    0.0000  181.848   21.334  ?       ?       386.075 22.993  0.000000       22.99315 
1 1 1 -2  1   20 o 431.653 21.292  227.029   22.120  222.214   38.501  229.402   27.026  422.728 38.135  432.930 25.977  -10.20255      46.14144 
1 1 1 -2  1   21 o 333.435 20.620  135.708   16.517  116.950   25.734  148.850   21.540  306.001 35.492  348.212 25.806  -42.21082      43.88153 
1 1 1 -2  1   22 o 545.635 48.047  378.767   62.647  378.767   62.647  0.0000    0.0000  545.635 48.047  ?       ?       0.000000       48.04735 
1 1 1 -2  1   23 o 362.102 21.118  160.577   18.381  156.617   29.375  163.125   23.564  353.264 34.899  363.322 27.059  -10.05792      44.15989 
1 1 1 -2  1   24 o 117.537 12.922  16.964    3.6064  18.297    5.9055  16.171    4.5542  120.587 21.051  113.991 17.074  6.595444       27.10410 
1 1 1 -2  1   25 o 218.006 20.782  58.848    10.806  0.0000    0.0000  58.848    10.806  ?       ?       218.006 20.782  0.000000       20.78170 
1 1 1 -2  1   26 o 309.983 19.822  118.695   14.756  109.019   23.826  124.716   18.795  290.340 34.676  315.759 24.855  -25.41849      42.66408 
1 1 1 -2  1   27 o 335.136 26.694  142.264   21.420  67.822    46.664  162.137   24.110  202.654 73.709  356.942 28.207  -154.2884      78.92197 
1 1 1 -2  1   28 o 199.717 18.445  49.720    8.7929  49.720    8.7929  0.0000    0.0000  199.717 18.445  ?       ?       0.000000       18.44465 
1 1 1 -2  1   29 f 168.634 13.440  35.078    5.4266  39.743    10.540  33.395    6.3300  174.940 25.724  163.713 16.229  11.22665       30.41537 
1 1 1 -2  1   30 o 58.498  19.466  4.1191    3.2159  5.5366    4.2950  2.3102    4.8517  67.324  22.498  57.293  22.998  10.03134       32.17236 
1 1 1 -2  1   31 o 118.243 19.937  18.112    5.4893  0.0000    47.983  18.352    5.5255  125.230 59.347  119.045 19.930  6.185493       62.60364 
1 1 1 -2  1   32 o 68.726  21.742  6.0860    4.0408  17.204    6.4740  -1.0097   5.1719  112.788 24.480  49.480  21.903  63.30753       32.84806 
1 1 1 -2  1   33 o 67.442  26.625  4.2758    6.3983  4.2758    6.3983  0.0000    0.0000  67.442  26.625  ?       ?       0.000000       26.62541 
1 1 1 -2  2   1  o 351.526 19.780  150.381   16.719  150.381   16.719  0.0000    0.0000  351.526 19.780  ?       ?       0.000000       19.78047 
1 1 1 -2  2   2  o 153.238 8.4824  28.458    3.1258  38.059    4.4887  19.419    4.3555  177.124 10.545  125.825 14.609  51.29840       18.01727 
1 1 1 -2  2   3  o 478.158 18.489  277.612   21.303  284.247   30.142  270.990   30.113  482.487 25.972  470.938 26.594  11.54901       37.17203 
1 1 1 -2  2   4  o 831.640 46.423  860.472   92.837  0.0000    0.0000  860.472   92.837  ?       ?       831.640 46.423  0.000000       46.42284 
1 1 1 -2  2   5  o 651.083 36.472  522.021   57.101  0.0000    0.0000  522.021   57.101  ?       ?       651.083 36.472  0.000000       36.47232 
1 1 1 -2  2   6  o 944.349 46.100  1108.80   104.786 1128.03   148.264 1089.60   148.116 938.531 65.852  921.385 67.044  17.14655       93.97593 
1 1 1 -2  2   7  o 259.558 12.692  81.705    7.9292  80.015    9.9285  84.682    13.175  256.484 16.116  263.228 20.904  -6.744446      26.39471 
1 1 1 -2  2   8  o 718.275 41.485  641.995   71.632  641.995   71.632  0.0000    0.0000  718.275 41.485  ?       ?       0.000000       41.48496 
1 1 1 -2  2   9  o 494.746 19.094  297.946   22.764  300.088   27.541  293.327   40.443  495.578 23.083  486.287 34.676  9.291504       41.65616 
1 1 1 -2  2   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  2   11 o 446.941 26.018  246.053   27.953  0.0000    0.0000  246.053   27.953  ?       ?       446.941 26.018  0.000000       26.01847 
1 1 1 -2  2   12 o 340.844 14.972  141.272   12.290  147.974   17.747  135.096   17.036  347.579 21.251  332.027 21.366  15.55212       30.13495 
1 1 1 -2  2   13 o 567.289 24.920  394.183   34.047  401.789   43.893  382.694   53.945  570.081 32.021  552.315 40.743  17.76575       51.82021 
1 1 1 -2  2   14 o 686.591 27.847  576.995   46.064  565.792   56.132  600.096   80.606  677.420 34.435  690.630 48.655  -13.20978      59.60811 
1 1 1 -2  2   15 o 584.869 35.803  421.040   50.312  421.040   50.312  0.0000    0.0000  584.869 35.803  ?       ?       0.000000       35.80328 
1 1 1 -2  2   16 o 953.198 49.385  1128.70   113.260 1049.01   161.699 1205.46   158.692 902.477 74.888  973.070 67.978  -70.59290      101.1400 
1 1 1 -2  2   17 o 398.201 18.737  192.570   17.962  193.052   31.285  192.332   21.938  396.204 33.006  397.353 22.967  -1.148529      40.21043 
1 1 1 -2  2   18 o 268.351 21.686  88.003    13.930  0.0000    0.0000  88.003    13.930  ?       ?       268.351 21.686  0.000000       21.68608 
1 1 1 -2  2   19 o 430.773 23.004  226.352   23.837  225.576   36.167  226.948   31.696  427.024 35.399  429.595 30.764  -2.570282      46.89900 
1 1 1 -2  2   20 o 826.719 39.583  847.894   78.775  792.576   102.664 927.092   122.840 790.020 54.154  849.779 60.267  -59.75922      81.02374 
1 1 1 -2  2   21 o 356.211 34.373  157.905   29.193  157.905   29.193  0.0000    0.0000  356.211 34.373  ?       ?       0.000000       34.37300 
1 1 1 -2  2   22 o 503.685 27.019  312.101   32.735  300.584   49.362  321.142   43.736  487.692 42.344  507.336 35.940  -19.64435      55.53981 
1 1 1 -2  2   23 o 109.921 15.275  14.957    3.9444  20.056    7.0478  12.632    4.7596  125.854 24.073  99.937  20.418  25.91618       31.56519 
1 1 1 -2  2   24 o 126.459 18.335  19.924    5.4346  0.0000    0.0000  19.924    5.4346  ?       ?       126.459 18.335  0.000000       18.33493 
1 1 1 -2  2   25 o 174.614 12.812  37.265    5.3635  34.065    10.994  38.264    6.1443  162.809 29.035  176.644 14.536  -13.83440      32.47012 
1 1 1 -2  2   26 o 373.262 21.814  173.131   19.572  185.810   32.146  165.663   24.672  377.993 35.647  361.477 28.501  16.51645       45.64003 
1 1 1 -2  2   27 o 51.406  22.374  -0.6522   5.1939  -0.6522   5.1939  0.0000    0.0000  51.406  22.374  ?       ?       0.000000       22.37391 
1 1 1 -2  2   28 o 35.833  15.815  -0.7428   2.6770  -0.1737   5.0392  -0.9666   3.1597  51.618  22.252  38.602  17.102  13.01603       28.06518 
1 1 1 -2  2   29 o 145.633 16.120  26.529    5.5731  25.291    9.4033  27.199    6.9193  137.048 29.307  146.098 20.153  -9.050003      35.56798 
1 1 1 -2  2   30 o 35.404  16.908  -5.1551   4.0486  0.0000    0.0000  -5.1551   4.0486  ?       ?       35.404  16.908  0.000000       16.90756 
1 1 1 -2  2   31 o 67.401  20.290  5.8661    3.5711  1.3815    5.8624  8.5120    4.5030  58.414  24.544  80.123  22.408  -21.70851      33.23450 
1 1 1 -2  2   32 o 120.996 18.202  18.889    5.1524  17.124    8.1703  20.054    6.6389  109.949 29.967  122.401 23.317  -12.45208      37.96983 
1 1 1 -2  3   1  o 160.255 9.2228  31.137    3.5532  45.947    5.1241  17.420    4.9314  194.643 10.948  118.596 17.770  76.04623       20.87176 
1 1 1 -2  3   2  o 868.701 40.223  931.702   84.128  1090.31   134.460 829.667   107.845 927.248 60.393  811.568 55.374  115.6801       81.93616 
1 1 1 -2  3   3  o 761.018 29.794  708.107   54.634  720.852   77.267  695.364   77.261  763.052 42.106  749.044 42.903  14.00726       60.11376 
1 1 1 -2  3   4  o 215.756 14.361  56.588    7.4380  0.0000    0.0000  56.588    7.4380  ?       ?       215.756 14.361  0.000000       14.36117 
1 1 1 -2  3   5  f 627.522 26.872  480.625   40.616  461.121   65.253  492.961   51.894  608.748 44.712  633.447 34.059  -24.69922      56.20648 
1 1 1 -2  3   6  o 1263.68 42.490  1978.47   129.445 1975.20   183.077 1981.74   183.050 1245.77 61.058  1247.96 60.940  -2.188965      86.26554 
1 1 1 -2  3   7  o 608.243 43.461  461.853   63.400  461.853   63.400  0.0000    0.0000  608.243 43.461  ?       ?       0.000000       43.46143 
1 1 1 -2  3   8  o 151.981 11.536  28.109    4.2012  28.824    6.0240  27.432    5.8621  153.272 16.541  149.485 16.518  3.786453       23.37678 
1 1 1 -2  3   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  3   11 o 565.951 22.079  391.914   30.110  410.674   42.766  373.473   42.401  575.699 30.883  548.327 32.171  27.37140       44.59507 
1 1 1 -2  3   12 o 297.985 13.949  107.877   10.007  110.161   12.838  104.339   15.974  300.538 17.774  291.464 22.885  9.073639       28.97595 
1 1 1 -2  3   13 o 459.075 23.453  257.478   25.907  263.228   37.223  252.075   36.080  461.306 33.654  451.480 33.336  9.825134       47.36995 
1 1 1 -2  3   14 o 46.527  17.651  1.8464    2.7294  1.8464    2.7294  0.0000    0.0000  46.527  17.651  ?       ?       0.000000       17.65078 
1 1 1 -2  3   15 f 248.972 12.925  75.166    7.7422  74.789    9.9889  75.734    12.253  247.958 16.785  249.055 20.561  -1.097183      26.54236 
1 1 1 -2  3   16 o 604.026 27.350  444.819   39.780  468.640   65.069  430.602   50.267  615.243 44.100  592.317 35.312  22.92590       56.49570 
1 1 1 -2  3   17 f 762.669 53.612  729.224   98.085  0.0000    0.0000  729.224   98.085  ?       ?       762.669 53.612  0.000000       53.61175 
1 1 1 -2  3   18 o 34.354  14.470  0.1340    2.0457  2.0298    4.3331  -0.4098   2.3206  55.385  21.897  34.472  14.980  20.91298       26.53054 
1 1 1 -2  3   19 o 556.703 28.884  379.911   38.688  371.317   56.634  387.431   52.976  545.170 43.387  558.518 39.544  -13.34766      58.70389 
1 1 1 -2  3   20 o 194.506 17.925  46.307    8.3227  46.307    8.3227  0.0000    0.0000  194.506 17.925  ?       ?       0.000000       17.92501 
1 1 1 -2  3   21 o 571.627 28.082  401.726   38.635  375.783   51.395  435.435   58.586  548.165 39.092  589.006 41.465  -40.84113      56.98690 
1 1 1 -2  3   22 o 517.827 26.712  330.364   33.281  335.780   50.048  326.069   44.561  515.383 40.549  510.051 36.428  5.332520       54.50892 
1 1 1 -2  3   23 o 285.956 23.532  101.102   16.102  0.0000    0.0000  101.102   16.102  ?       ?       285.956 23.532  0.000000       23.53224 
1 1 1 -2  3   24 o 101.943 14.973  12.918    3.5753  13.154    7.2347  12.841    4.1126  101.310 28.428  101.141 17.474  0.1683731      33.36911 
1 1 1 -2  3   25 o 184.012 12.134  41.346    5.3603  45.227    7.3851  37.024    7.7926  191.688 16.107  172.610 19.014  19.07811       24.91938 
1 1 1 -2  3   26 o 260.086 27.891  86.343    17.240  86.343    17.240  0.0000    0.0000  260.086 27.891  ?       ?       0.000000       27.89073 
1 1 1 -2  3   27 o 247.633 14.370  75.363    8.5540  75.047    17.695  75.459    9.7717  239.419 31.367  247.106 16.474  -7.686707      35.42984 
1 1 1 -2  3   28 o 184.625 15.431  42.266    6.8154  42.804    11.960  42.007    8.2937  180.400 28.399  182.798 19.073  -2.397614      34.20939 
1 1 1 -2  3   29 o 211.124 20.010  56.488    10.077  0.0000    0.0000  56.488    10.077  ?       ?       211.124 20.010  0.000000       20.01014 
1 1 1 -2  3   30 f 158.734 15.518  31.572    5.8711  24.963    10.375  34.686    7.1212  133.147 32.552  165.378 18.133  -32.23102      37.26153 
1 1 1 -2  3   31 o 81.927  18.349  8.7931    3.5389  9.2958    6.6339  8.5931    4.1839  83.922  27.959  80.383  21.243  3.538574       35.11354 
1 1 1 -2  4   1  f 529.067 22.528  340.683   28.710  446.298   40.691  235.996   40.512  604.407 27.962  436.339 38.864  168.0672       47.87770 
1 1 1 -2  4   2  o 649.085 25.778  513.679   40.315  509.477   57.006  517.884   57.022  643.096 36.871  648.502 36.569  -5.406677      51.93034 
1 1 1 -2  4   3  o 950.744 53.923  1134.87   123.264 0.0000    0.0000  1134.87   123.264 ?       ?       950.744 53.923  0.000000       53.92347 
1 1 1 -2  4   4  o 350.880 16.036  149.419   13.548  147.908   17.014  152.038   22.398  348.531 20.308  352.324 26.527  -3.793243      33.40817 
1 1 1 -2  4   5  o 375.367 20.021  171.514   18.078  170.220   25.540  172.813   25.593  372.329 28.633  375.206 28.465  -2.877808      40.37448 
1 1 1 -2  4   6  o 712.974 50.896  640.961   87.030  640.961   87.030  0.0000    0.0000  712.974 50.896  ?       ?       0.000000       50.89563 
1 1 1 -2  4   7  o 295.597 14.011  106.076   9.9703  108.862   16.619  104.510   12.462  297.998 23.284  292.904 17.706  5.093933       29.25178 
1 1 1 -2  4   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  4   10 o 276.155 17.027  93.072    11.297  0.0000    0.0000  93.072    11.297  ?       ?       276.155 17.027  0.000000       17.02699 
1 1 1 -2  4   11 o 350.553 16.220  149.544   13.690  164.558   22.620  140.865   17.198  365.586 25.794  339.252 21.102  26.33423       33.32611 
1 1 1 -2  4   12 o 364.904 14.811  161.648   13.021  164.571   18.523  158.794   18.307  367.157 20.984  360.608 21.121  6.548981       29.77295 
1 1 1 -2  4   13 o 271.557 23.179  90.335    15.051  90.335    15.051  0.0000    0.0000  271.557 23.179  ?       ?       0.000000       23.17859 
1 1 1 -2  4   14 f 209.069 10.681  52.970    5.3731  56.056    7.8237  50.216    7.3921  214.674 15.194  203.126 15.184  11.54842       21.48013 
1 1 1 -2  4   15 o 671.331 26.520  548.918   42.898  551.156   76.522  547.892   51.804  666.071 47.907  669.307 32.154  -3.236694      57.69667 
1 1 1 -2  4   16 o 746.456 51.728  695.842   92.644  0.0000    0.0000  695.842   92.644  ?       ?       746.456 51.728  0.000000       51.72821 
1 1 1 -2  4   17 o 325.650 19.986  129.149   15.637  149.956   27.637  119.352   18.964  348.464 33.254  312.140 25.385  36.32428       41.83576 
1 1 1 -2  4   18 o 390.820 16.942  185.499   15.948  176.981   23.343  192.955   21.839  380.240 25.577  397.643 22.845  -17.40256      34.29393 
1 1 1 -2  4   19 o 566.506 33.262  395.757   45.291  395.757   45.291  0.0000    0.0000  566.506 33.262  ?       ?       0.000000       33.26151 
1 1 1 -2  4   20 o 548.244 29.416  369.822   38.792  353.087   56.603  384.644   53.270  529.155 44.726  554.747 40.044  -25.59210      60.03289 
1 1 1 -2  4   21 o 301.659 18.689  111.144   13.544  106.366   21.093  114.495   17.667  292.292 30.332  305.007 24.190  -12.71552      38.79648 
1 1 1 -2  4   22 o 540.137 38.672  369.154   50.096  0.0000    0.0000  369.154   50.096  ?       ?       540.137 38.672  0.000000       38.67222 
1 1 1 -2  4   23 o 93.910  15.431  11.012    3.3771  11.985    6.5714  10.662    3.9367  96.930  27.055  91.838  18.397  5.092148       32.71746 
1 1 1 -2  4   24 o 433.475 23.837  233.230   24.850  232.106   38.014  234.069   32.837  423.997 37.524  429.661 31.883  -5.663696      49.24006 
1 1 1 -2  4   25 o 265.097 28.089  89.416    17.704  89.416    17.704  0.0000    0.0000  265.097 28.089  ?       ?       0.000000       28.08946 
1 1 1 -2  4   26 o 47.726  16.923  2.4451    2.4424  -0.8811   5.5152  3.2566    2.7241  52.482  22.945  53.080  17.919  -0.5982094     29.11283 
1 1 1 -2  4   27 o 403.286 23.694  205.693   22.968  198.881   36.127  210.314   29.755  381.260 39.836  401.484 30.936  -20.22415      50.43812 
1 1 1 -2  4   28 o 103.069 18.430  13.600    4.4177  0.0000    0.0000  13.600    4.4177  ?       ?       103.069 18.430  0.000000       18.43045 
1 1 1 -2  4   29 o 166.232 15.866  34.595    6.2903  21.138    11.253  40.711    7.5862  121.722 35.867  179.682 17.718  -57.95963      40.00489 
1 1 1 -2  4   30 o 228.173 13.889  64.638    7.6149  61.161    16.083  65.643    8.6453  209.385 32.899  229.058 15.729  -19.67374      36.46590 
1 1 1 -2  4   31 o 74.985  27.346  6.7186    6.4291  6.7186    6.4291  0.0000    0.0000  74.985  27.346  ?       ?       0.000000       27.34648 
1 1 1 -2  5   1  o 554.874 24.429  375.186   32.645  374.241   52.808  375.770   41.531  549.846 40.056  553.672 31.196  -3.826172      50.77089 
1 1 1 -2  5   2  o 267.967 16.604  87.313    10.689  0.0000    0.0000  87.313    10.689  ?       ?       267.967 16.604  0.000000       16.60399 
1 1 1 -2  5   3  o 821.133 31.876  826.046   63.072  810.796   89.175  841.312   89.220  807.157 45.952  822.704 45.092  -15.54718      64.38068 
1 1 1 -2  5   4  o 422.833 17.007  217.051   17.326  215.996   24.501  218.107   24.504  420.576 24.233  422.656 24.115  -2.080170      34.18703 
1 1 1 -2  5   5  o 217.820 20.410  58.139    10.608  58.139    10.608  0.0000    0.0000  217.820 20.410  ?       ?       0.000000       20.40994 
1 1 1 -2  5   6  o 459.247 49.455  268.268   53.969  268.268   53.969  0.0000    0.0000  459.247 49.455  ?       ?       0.000000       49.45530 
1 1 1 -2  5   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  5   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  5   9  f 286.991 17.309  100.527   11.937  0.0000    0.0000  100.527   11.937  ?       ?       286.991 17.309  0.000000       17.30905 
1 1 1 -2  5   10 f 400.183 18.009  195.156   17.354  204.809   22.042  179.415   28.148  408.936 22.412  380.152 30.937  28.78397       38.20207 
1 1 1 -2  5   11 o 216.680 13.835  57.112    7.1996  59.285    10.349  55.074    10.023  219.936 19.699  211.897 19.822  8.039490       27.94525 
1 1 1 -2  5   12 f 322.564 19.620  126.773   15.207  126.773   15.207  0.0000    0.0000  322.564 19.620  ?       ?       0.000000       19.61998 
1 1 1 -2  5   13 o 267.437 12.029  86.659    7.7465  83.477    9.1842  94.505    14.420  262.238 14.564  278.201 21.640  -15.96231      26.08469 
1 1 1 -2  5   14 o 580.422 26.251  410.453   36.689  392.625   46.989  438.296   58.723  565.728 34.569  595.933 41.067  -30.20483      53.68020 
1 1 1 -2  5   15 o 385.328 28.793  181.822   26.592  0.0000    0.0000  181.822   26.592  ?       ?       385.328 28.793  0.000000       28.79349 
1 1 1 -2  5   16 o 656.985 32.593  529.104   51.536  535.461   73.499  522.955   72.281  655.711 46.736  648.069 46.507  7.641602       65.93265 
1 1 1 -2  5   17 o 417.849 21.917  212.765   22.032  200.616   31.868  223.890   30.494  403.280 33.020  426.999 29.768  -23.71817      44.45727 
1 1 1 -2  5   18 o 440.252 20.658  236.051   21.896  228.865   24.494  264.643   48.856  432.915 23.524  459.095 44.642  -26.18015      50.46066 
1 1 1 -2  5   19 o 525.096 39.337  343.863   49.505  343.863   49.505  0.0000    0.0000  525.096 39.337  ?       ?       0.000000       39.33674 
1 1 1 -2  5   20 o 852.633 43.300  914.792   88.839  902.799   127.016 926.277   124.302 827.385 64.087  840.727 61.670  -13.34283      88.93987 
1 1 1 -2  5   21 o 292.661 18.796  104.783   13.210  0.0000    0.0000  104.783   13.210  ?       ?       292.661 18.796  0.000000       18.79563 
1 1 1 -2  5   22 o 282.388 14.375  97.173    9.7677  90.125    12.297  109.222   16.079  270.983 18.915  297.459 22.558  -26.47623      29.43894 
1 1 1 -2  5   23 o 326.305 19.105  130.882   14.985  139.891   23.660  124.847   19.364  333.247 29.719  316.425 25.565  16.82153       39.20225 
1 1 1 -2  5   24 o 155.688 17.375  30.062    6.4196  33.694    10.200  27.680    8.2607  162.130 27.009  147.532 24.018  14.59778       36.14384 
1 1 1 -2  5   25 o 105.931 15.433  14.019    3.8310  6.0471    7.8683  16.497    4.3860  78.967  29.966  114.883 16.268  -35.91628      34.09732 
1 1 1 -2  5   26 o 217.357 13.072  57.946    6.8279  77.941    14.701  52.446    7.7099  247.424 24.952  206.043 15.616  41.38138       29.43528 
1 1 1 -2  5   27 o 143.268 13.027  25.344    4.4566  0.0000    0.0000  25.344    4.4566  ?       ?       143.268 13.027  0.000000       13.02710 
1 1 1 -2  5   28 o 123.471 12.442  18.884    3.6583  18.501    9.3093  18.954    3.9783  115.602 32.178  123.406 13.577  -7.803802      34.92495 
1 1 1 -2  5   29 o 112.995 15.758  16.151    4.1819  19.917    8.9695  15.105    4.7272  119.508 30.871  108.205 18.776  11.30331       36.13255 
1 1 1 -2  5   30 o 183.328 33.438  47.779    14.255  47.779    14.255  0.0000    0.0000  183.328 33.438  ?       ?       0.000000       33.43831 
1 1 1 -2  6   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  6   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  6   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  6   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  6   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  6   6  o 329.112 16.395  131.816   12.986  148.805   18.488  115.271   18.244  348.624 22.080  306.036 24.908  42.58765       33.28532 
1 1 1 -2  6   7  o 495.692 21.962  300.605   26.217  307.579   33.327  289.284   42.462  499.454 27.748  480.470 36.889  18.98322       46.15978 
1 1 1 -2  6   8  o 295.953 24.606  108.028   17.422  0.0000    0.0000  108.028   17.422  ?       ?       295.953 24.606  0.000000       24.60617 
1 1 1 -2  6   9  o 177.110 9.0737  38.036    3.8668  39.880    4.5127  32.939    7.5011  181.244 10.356  163.365 19.397  17.87915       21.98848 
1 1 1 -2  6   10 o 393.311 18.216  188.320   17.250  192.623   21.864  181.225   28.076  396.823 22.919  382.869 30.629  13.95425       38.25505 
1 1 1 -2  6   11 o 173.152 18.662  36.795    7.6780  36.795    7.6780  0.0000    0.0000  173.152 18.662  ?       ?       0.000000       18.66158 
1 1 1 -2  6   12 o 161.980 9.1908  31.806    3.5794  31.606    4.1705  32.366    6.9746  161.341 10.769  162.432 18.092  -1.091370      21.05442 
1 1 1 -2  6   13 f 188.495 11.150  43.096    5.0516  39.789    8.4496  44.935    6.3018  180.117 19.755  192.265 13.666  -12.14732      24.02093 
1 1 1 -2  6   14 o 718.653 40.475  636.175   69.939  0.0000    0.0000  636.175   69.939  ?       ?       718.653 40.475  0.000000       40.47455 
1 1 1 -2  6   15 f 673.718 33.099  556.332   53.671  569.135   76.152  543.695   75.656  676.338 46.929  660.631 47.758  15.70709       66.95632 
1 1 1 -2  6   16 o 337.234 18.100  138.289   14.682  138.300   16.704  138.250   30.788  336.881 20.638  332.834 39.057  4.047638       44.17469 
1 1 1 -2  6   17 o 776.075 38.094  744.807   71.156  729.614   101.199 759.663   100.069 757.948 55.693  774.711 53.838  -16.76343      77.46147 
1 1 1 -2  6   18 o 163.533 16.527  32.760    6.4355  32.760    6.4355  0.0000    0.0000  163.533 16.527  ?       ?       0.000000       16.52690 
1 1 1 -2  6   19 o 108.938 14.356  14.630    3.6839  16.382    5.9514  13.542    4.6906  113.990 22.425  103.878 19.417  10.11259       29.66329 
1 1 1 -2  6   20 f 187.224 11.816  42.627    5.3138  41.910    6.9208  43.657    8.2939  185.122 15.631  188.498 18.462  -3.375519      24.19032 
1 1 1 -2  6   21 o 221.119 19.646  60.184    10.378  0.0000    0.0000  60.184    10.378  ?       ?       221.119 19.646  0.000000       19.64573 
1 1 1 -2  6   22 o 484.114 21.983  288.691   25.626  292.261   33.359  283.551   40.026  483.727 28.694  472.377 35.354  11.34995       45.53272 
1 1 1 -2  6   23 o 317.659 18.789  124.258   14.345  129.568   22.249  120.480   18.767  320.084 29.109  310.320 25.268  9.764679       38.54632 
1 1 1 -2  6   24 o 397.984 35.815  206.745   34.045  206.745   34.045  0.0000    0.0000  397.984 35.815  ?       ?       0.000000       35.81533 
1 1 1 -2  6   25 o 280.832 22.334  99.007    15.017  99.442    19.601  98.389    23.368  277.444 29.726  271.568 36.571  5.876434       47.12799 
1 1 1 -2  6   26 o 173.554 18.646  37.784    7.6904  0.0000    0.0000  37.784    7.6904  ?       ?       173.554 18.646  0.000000       18.64630 
1 1 1 -2  6   27 o 237.408 17.203  70.354    9.7931  67.822    17.899  71.435    11.700  222.696 34.400  237.563 20.602  -14.86731      40.09736 
1 1 1 -2  6   28 o 174.819 14.953  38.093    6.2503  39.574    11.365  37.451    7.4837  171.599 28.428  172.000 18.303  -0.4008026     33.81088 
1 1 1 -2  6   29 f 101.690 28.372  14.278    7.2282  14.278    7.2282  0.0000    0.0000  101.690 28.372  ?       ?       0.000000       28.37171 
1 1 1 -2  6   30 f 322.339 20.694  133.623   16.019  116.249   26.478  143.653   20.118  277.980 40.656  329.110 25.519  -51.13031      48.00116 
1 1 1 -2  7   1  o 597.254 30.117  437.373   43.286  446.671   61.187  428.058   61.246  599.005 42.588  585.903 43.611  13.10266       60.95629 
1 1 1 -2  7   2  o 812.655 40.277  819.329   78.774  828.870   111.382 809.781   111.425 806.170 57.608  796.230 58.371  9.939880       82.01087 
1 1 1 -2  7   3  o 97.354  8.7612  11.548    2.0372  16.823    2.9539  6.7639    2.8134  117.472 10.527  73.258  16.325  44.21331       19.42446 
1 1 1 -2  7   4  o 327.356 26.522  131.940   20.781  131.940   20.781  0.0000    0.0000  327.356 26.522  ?       ?       0.000000       26.52179 
1 1 1 -2  7   5  o 767.180 38.461  735.674   71.009  769.451   100.397 701.865   100.447 771.817 54.225  734.407 57.101  37.41028       78.74536 
1 1 1 -2  7   6  o 66.474  11.013  5.4911    1.7056  5.2101    2.6295  5.6952    2.2411  64.302  16.768  67.265  14.244  -2.963303      22.00143 
1 1 1 -2  7   7  o 498.952 28.720  307.526   34.450  0.0000    0.0000  307.526   34.450  ?       ?       498.952 28.720  0.000000       28.71996 
1 1 1 -2  7   8  o 148.559 10.573  26.842    3.7674  26.165    4.7772  27.955    6.1273  146.289 13.685  150.730 17.142  -4.441544      21.93474 
1 1 1 -2  7   9  o 290.763 16.889  102.942   11.805  111.290   16.713  94.631    16.676  301.256 23.157  277.237 25.189  24.01859       34.21622 
1 1 1 -2  7   10 o 429.411 32.054  227.178   32.991  227.178   32.991  0.0000    0.0000  429.411 32.054  ?       ?       0.000000       32.05417 
1 1 1 -2  7   11 f 415.842 21.415  210.437   21.427  204.194   24.365  231.739   45.007  409.048 24.789  431.137 43.849  -22.08948      50.37107 
1 1 1 -2  7   12 o 336.027 18.564  137.208   15.001  130.971   21.228  143.428   21.201  327.030 27.132  342.549 25.827  -15.51907      37.45861 
1 1 1 -2  7   13 o 337.647 17.609  138.436   14.304  139.202   19.484  137.540   21.068  337.723 24.054  335.344 26.231  2.379517       35.59033 
1 1 1 -2  7   14 o 789.019 55.842  782.191   105.686 0.0000    0.0000  782.191   105.686 ?       ?       789.019 55.842  0.000000       55.84228 
1 1 1 -2  7   15 o 550.012 21.873  368.066   28.987  369.575   35.046  364.797   51.575  550.141 26.464  542.729 39.635  7.412781       47.65811 
1 1 1 -2  7   16 o 1134.83 50.559  1616.54   138.170 1579.68   177.665 1672.96   219.794 1106.13 66.842  1120.62 81.805  -14.49524      105.6401 
1 1 1 -2  7   17 o 458.235 34.242  259.776   37.607  259.776   37.607  0.0000    0.0000  458.235 34.242  ?       ?       0.000000       34.24153 
1 1 1 -2  7   18 o 296.253 17.438  106.928   12.417  96.180    18.007  116.670   17.145  279.053 27.068  308.448 23.193  -29.39493      35.64542 
1 1 1 -2  7   19 o 369.060 18.501  166.143   16.432  155.342   21.074  182.892   26.244  355.370 24.717  384.611 28.465  -29.24088      37.69901 
1 1 1 -2  7   20 o 300.930 25.810  112.227   18.571  0.0000    0.0000  112.227   18.571  ?       ?       300.930 25.810  0.000000       25.81006 
1 1 1 -2  7   21 o 174.114 13.871  37.077    5.7826  30.469    9.1459  41.478    7.4638  155.238 25.272  183.646 17.028  -28.40854      30.47340 
1 1 1 -2  7   22 o 307.532 15.242  115.615   11.282  122.255   14.979  106.911   17.150  314.924 19.801  292.792 24.485  22.13202       31.49007 
1 1 1 -2  7   23 o 179.067 26.498  40.953    11.110  40.953    11.110  0.0000    0.0000  179.067 26.498  ?       ?       0.000000       26.49819 
1 1 1 -2  7   24 o 460.301 30.756  272.401   33.982  284.693   42.585  250.851   56.387  462.821 38.459  411.174 58.447  51.64694       69.96584 
1 1 1 -2  7   25 o 265.879 17.155  87.609    10.953  95.022    17.842  83.125    13.876  271.542 27.598  256.509 22.639  15.03348       35.69568 
1 1 1 -2  7   26 f 123.002 18.844  19.248    5.4179  0.0000    0.0000  19.248    5.4179  ?       ?       123.002 18.844  0.000000       18.84419 
1 1 1 -2  7   27 o 84.595  16.166  9.1592    3.1813  0.3585    8.5315  10.581    3.4285  66.597  28.832  91.072  16.187  -24.47470      33.06523 
1 1 1 -2  7   28 o 255.456 21.118  83.603    12.908  86.540    18.787  80.977    17.764  251.316 31.666  243.716 30.884  7.599792       44.23323 
1 1 1 -2  7   29 o 212.699 23.065  59.213    11.655  60.724    16.027  57.518    16.980  207.427 33.116  198.542 36.778  8.884567       49.49031 
1 1 1 -2  8   1  o 299.221 14.762  108.744   10.631  108.737   13.258  108.758   17.793  298.693 18.476  297.546 25.000  1.147430       31.08600 
1 1 1 -2  8   2  o 642.760 28.250  507.153   43.731  510.779   55.806  501.382   70.394  641.670 36.170  630.181 46.599  11.48962       58.98931 
1 1 1 -2  8   3  o 307.829 19.175  115.708   14.179  115.708   14.179  0.0000    0.0000  307.829 19.175  ?       ?       0.000000       19.17487 
1 1 1 -2  8   4  o 409.181 19.112  204.271   18.828  210.075   30.804  200.810   23.789  411.377 31.250  404.321 24.485  7.056030       39.69971 
1 1 1 -2  8   5  o 66.733  16.365  5.6256    2.6161  5.2805    3.1279  6.4293    4.7729  65.167  18.828  73.449  23.673  -8.281807      30.24720 
1 1 1 -2  8   6  o 224.177 21.530  61.876    11.510  0.0000    0.0000  61.876    11.510  ?       ?       224.177 21.530  0.000000       21.53046 
1 1 1 -2  8   7  o 511.323 26.390  321.114   32.467  337.111   45.913  305.114   45.917  519.784 36.826  493.471 38.855  26.31293       53.53381 
1 1 1 -2  8   8  o 427.875 22.839  223.669   23.507  251.647   33.273  195.785   33.217  451.814 30.685  396.971 35.018  54.84378       46.56001 
1 1 1 -2  8   9  o 707.998 34.933  617.051   59.525  596.004   84.126  638.153   84.236  688.312 50.987  713.318 49.216  -25.00598      70.86522 
1 1 1 -2  8   10 o 245.006 22.090  73.457    12.926  73.457    12.926  0.0000    0.0000  245.006 22.090  ?       ?       0.000000       22.09016 
1 1 1 -2  8   11 o 441.652 20.387  236.973   21.679  225.926   27.470  255.215   35.300  430.240 26.576  456.242 32.256  -26.00214      41.79399 
1 1 1 -2  8   12 o 953.045 45.992  1122.90   105.510 1102.60   149.209 1143.20   149.218 932.376 66.727  950.327 65.438  -17.95093      93.45924 
1 1 1 -2  8   13 o 543.901 39.723  365.392   51.801  0.0000    0.0000  365.392   51.801  ?       ?       543.901 39.723  0.000000       39.72317 
1 1 1 -2  8   14 o 672.832 29.367  553.644   47.589  526.412   60.893  596.376   76.278  652.886 38.807  692.012 45.916  -39.12579      60.11914 
1 1 1 -2  8   15 o 500.345 25.528  305.843   30.734  306.854   43.502  304.836   43.428  498.127 36.425  496.457 36.488  1.669861       51.55738 
1 1 1 -2  8   16 o 417.959 23.569  213.435   23.686  213.435   23.686  0.0000    0.0000  417.959 23.569  ?       ?       0.000000       23.56901 
1 1 1 -2  8   17 o 275.234 15.536  92.145    10.282  91.231    11.790  95.048    21.008  273.512 17.954  276.210 32.101  -2.698029      36.78067 
1 1 1 -2  8   18 o 69.373  17.518  6.0761    2.9342  8.1907    4.1972  4.0546    4.1036  80.531  21.274  61.887  21.937  18.64440       30.55834 
1 1 1 -2  8   19 o 543.456 38.069  372.599   49.632  0.0000    0.0000  372.599   49.632  ?       ?       543.456 38.069  0.000000       38.06906 
1 1 1 -2  8   20 o 580.699 30.014  420.699   41.936  420.148   59.918  421.228   58.712  569.997 43.879  571.600 42.858  -1.602661      61.33657 
1 1 1 -2  8   21 o 586.898 29.933  432.448   42.272  456.934   60.587  409.221   59.008  591.782 42.694  558.497 44.122  33.28455       61.39626 
1 1 1 -2  8   22 o 301.882 27.489  115.162   19.815  115.162   19.815  0.0000    0.0000  301.882 27.489  ?       ?       0.000000       27.48876 
1 1 1 -2  8   23 o 387.961 21.594  187.437   20.146  180.024   29.678  193.771   27.434  372.423 33.361  389.478 29.393  -17.05469      44.46257 
1 1 1 -2  8   24 o 508.302 24.344  326.026   29.787  319.093   38.708  336.092   46.643  494.467 32.608  499.635 38.976  -5.167847      50.81754 
1 1 1 -2  8   25 o 157.279 18.778  31.168    6.9893  0.0000    0.0000  31.168    6.9893  ?       ?       157.279 18.778  0.000000       18.77766 
1 1 1 -2  8   26 o 93.664  14.614  11.065    3.1969  15.133    5.1147  8.4564    4.0954  108.090 20.346  80.403  20.906  27.68644       29.17241 
1 1 1 -2  8   27 o 151.385 15.031  28.657    5.4209  35.641    9.8308  25.605    6.4981  164.059 25.660  141.327 19.569  22.73268       32.27110 
1 1 1 -2  8   28 o 189.447 30.107  49.393    13.310  49.393    13.310  0.0000    0.0000  189.447 30.107  ?       ?       0.000000       30.10695 
1 1 1 -2  9   1  o 187.521 14.177  42.869    6.3705  49.733    9.0134  36.018    9.0050  201.371 18.756  170.408 22.433  30.96335       29.24039 
1 1 1 -2  9   2  o 222.146 15.654  60.201    8.3419  60.201    8.3419  0.0000    0.0000  222.146 15.654  ?       ?       0.000000       15.65443 
1 1 1 -2  9   3  o 388.042 18.466  183.663   17.250  182.705   21.736  185.292   28.354  385.811 23.446  386.305 30.653  -0.4932556     38.59175 
1 1 1 -2  9   4  o 192.846 14.333  45.360    6.6252  49.730    9.3452  40.945    9.3939  201.132 19.489  181.871 21.830  19.26112       29.26437 
1 1 1 -2  9   5  o 234.352 16.233  67.008    9.1276  0.0000    0.0000  67.008    9.1276  ?       ?       234.352 16.233  0.000000       16.23296 
1 1 1 -2  9   6  o 271.939 14.158  89.864    9.2629  98.097    15.573  85.356    11.523  282.677 23.018  264.437 18.159  18.24069       29.31908 
1 1 1 -2  9   7  o 289.305 17.326  101.890   12.046  114.028   17.135  90.031    16.938  305.095 23.443  270.335 26.284  34.75995       35.22017 
1 1 1 -2  9   8  f 400.427 18.875  194.903   18.195  199.498   22.975  187.175   29.799  404.340 23.639  389.859 31.940  14.48077       39.73620 
1 1 1 -2  9   9  o 311.726 19.842  118.292   14.855  118.292   14.855  0.0000    0.0000  311.726 19.842  ?       ?       0.000000       19.84211 
1 1 1 -2  9   10 o 388.878 20.921  183.889   19.569  183.128   27.622  184.655   27.728  386.622 29.823  388.242 29.811  -1.619720      42.16753 
1 1 1 -2  9   11 o 339.767 14.675  139.921   12.009  140.936   16.946  138.897   17.022  340.316 20.724  337.802 20.975  2.513519       29.48622 
1 1 1 -2  9   12 o 358.216 28.038  157.219   24.055  0.0000    0.0000  157.219   24.055  ?       ?       358.216 28.038  0.000000       28.03806 
1 1 1 -2  9   13 o 154.907 13.858  29.269    5.1278  29.559    7.2032  28.970    7.3014  154.867 19.712  153.207 20.234  1.659958       28.24868 
1 1 1 -2  9   14 o 374.261 17.585  170.208   15.845  176.033   25.891  166.719   20.035  378.618 28.534  369.606 22.560  9.012177       36.37519 
1 1 1 -2  9   15 o 385.055 29.660  182.527   27.360  182.527   27.360  0.0000    0.0000  385.055 29.660  ?       ?       0.000000       29.66026 
1 1 1 -2  9   16 o 278.653 19.209  94.802    12.844  90.546    15.955  102.638   21.647  271.296 24.628  287.305 31.737  -16.00873      40.17224 
1 1 1 -2  9   17 o 369.692 19.951  166.885   17.741  175.978   25.196  157.943   24.985  377.661 27.830  357.279 29.221  20.38205       40.35257 
1 1 1 -2  9   18 o 531.078 38.740  355.956   49.329  0.0000    0.0000  355.956   49.329  ?       ?       531.078 38.740  0.000000       38.74014 
1 1 1 -2  9   19 o 334.521 16.415  136.612   13.216  137.930   16.730  134.425   21.554  335.011 20.788  328.562 27.423  6.448639       34.41152 
1 1 1 -2  9   20 o 245.694 15.631  73.875    9.2237  85.056    13.425  63.880    12.694  262.211 21.394  226.376 23.571  35.83429       31.83212 
1 1 1 -2  9   21 o 443.353 35.206  253.199   37.374  253.199   37.374  0.0000    0.0000  443.353 35.206  ?       ?       0.000000       35.20630 
1 1 1 -2  9   22 o 543.245 27.870  373.501   36.430  366.277   52.259  380.331   50.810  523.317 41.708  535.911 39.550  -12.59381      57.47847 
1 1 1 -2  9   23 o 173.487 15.002  37.163    6.2218  33.057    9.5881  40.150    8.1773  160.116 25.671  179.138 19.207  -19.02260      32.06121 
1 1 1 -2  9   24 o 60.320  21.225  4.0833    3.8361  0.0000    0.0000  4.0833    3.8361  ?       ?       60.320  21.225  0.000000       21.22538 
1 1 1 -2  9   25 o 190.908 15.407  45.300    7.0409  42.791    11.369  46.861    8.9676  180.363 26.933  192.532 19.564  -12.16969      33.28867 
1 1 1 -2  9   26 o 120.866 15.473  18.381    4.4115  16.740    7.7724  19.160    5.3582  110.624 28.819  122.338 18.737  -11.71388      34.37453 
1 1 1 -2  9   27 o 130.397 29.430  23.575    9.0441  23.575    9.0441  0.0000    0.0000  130.397 29.430  ?       ?       0.000000       29.42958 
1 1 1 -2  10  1  o 149.590 19.617  27.715    6.9141  27.715    6.9141  0.0000    0.0000  149.590 19.617  ?       ?       0.000000       19.61725 
1 1 1 -2  10  2  o 476.978 21.448  278.217   24.635  283.148   31.256  270.132   40.027  479.359 27.119  464.604 35.965  14.75537       45.04343 
1 1 1 -2  10  3  o 250.798 13.477  76.461    8.1300  85.580    13.719  71.526    10.093  263.973 21.719  241.970 17.394  22.00288       27.82570 
1 1 1 -2  10  4  f 290.448 24.994  103.885   17.355  0.0000    0.0000  103.885   17.355  ?       ?       290.448 24.994  0.000000       24.99360 
1 1 1 -2  10  5  o 497.803 18.203  301.314   21.840  319.848   28.679  275.727   33.697  511.744 23.274  473.314 29.638  38.42984       37.68404 
1 1 1 -2  10  6  o 377.282 20.777  173.441   18.852  186.833   26.681  160.090   26.641  390.054 28.530  360.347 30.921  29.70642       42.07275 
1 1 1 -2  10  7  o 774.318 33.712  735.283   62.870  734.458   100.641 735.810   80.512  764.103 54.923  770.628 43.451  -6.524658      70.03197 
1 1 1 -2  10  8  o 571.638 41.460  403.728   56.829  403.728   56.829  0.0000    0.0000  571.638 41.460  ?       ?       0.000000       41.46032 
1 1 1 -2  10  9  o 129.605 13.268  20.524    4.0929  21.882    6.4219  19.595    5.3115  132.793 20.706  125.949 17.977  6.843483       27.42158 
1 1 1 -2  10  10 o 424.247 22.546  219.017   23.009  210.830   32.471  227.274   32.609  414.373 32.724  430.562 31.590  -16.18976      45.48400 
1 1 1 -2  10  11 o 379.337 22.602  175.331   20.605  0.0000    0.0000  175.331   20.605  ?       ?       379.337 22.602  0.000000       22.60196 
1 1 1 -2  10  12 o 246.677 16.272  74.023    9.6366  65.228    13.481  83.213    13.780  230.266 24.632  260.810 22.093  -30.54436      33.08857 
1 1 1 -2  10  13 o 49.559  17.382  2.6207    2.5712  2.7116    3.0220  2.3825    4.8936  51.956  18.777  59.109  23.301  -7.153526      29.92512 
1 1 1 -2  10  14 o 112.704 21.335  15.946    5.5926  15.946    5.5926  0.0000    0.0000  112.704 21.335  ?       ?       0.000000       21.33504 
1 1 1 -2  10  15 o 323.104 16.021  126.913   12.458  127.455   20.389  126.590   15.738  321.852 26.473  321.998 20.349  -0.1463318     33.39017 
1 1 1 -2  10  16 o 528.689 21.191  341.198   26.993  348.164   38.227  334.271   38.120  531.157 29.932  520.207 30.486  10.94965       42.72345 
1 1 1 -2  10  17 o 257.882 23.600  82.114    14.530  0.0000    0.0000  82.114    14.530  ?       ?       257.882 23.600  0.000000       23.59954 
1 1 1 -2  10  18 o 289.163 17.245  102.261   11.984  102.385   16.994  102.139   16.903  287.389 24.734  287.074 24.626  0.3147583      34.90307 
1 1 1 -2  10  19 o 210.922 12.890  54.250    6.5323  56.724    8.3157  50.263    10.556  215.094 16.131  200.995 22.119  14.09845       27.37641 
1 1 1 -2  10  20 o 432.507 26.095  233.984   27.121  233.984   27.121  0.0000    0.0000  432.507 26.095  ?       ?       0.000000       26.09505 
1 1 1 -2  10  21 o 249.497 16.663  76.666    9.9793  78.704    14.467  74.815    13.784  250.083 24.266  244.002 23.697  6.080200       33.91721 
1 1 1 -2  10  22 f 471.751 25.056  280.683   28.434  277.904   40.784  283.311   39.664  457.831 37.219  463.940 35.686  -6.109985      51.56322 
1 1 1 -2  10  23 o 167.439 21.041  35.519    8.3181  0.0000    0.0000  35.519    8.3181  ?       ?       167.439 21.041  0.000000       21.04061 
1 1 1 -2  10  24 o 418.250 23.222  222.574   23.356  230.913   33.944  215.076   32.187  413.875 34.279  400.145 33.629  13.73026       48.02068 
1 1 1 -2  10  25 o 293.022 18.882  108.085   13.287  99.792    19.936  114.713   17.822  272.473 30.848  297.367 25.058  -24.89474      39.74303 
1 1 1 -2  10  26 o 132.972 28.579  24.244    8.9013  24.244    8.9013  0.0000    0.0000  132.972 28.579  ?       ?       0.000000       28.57870 
1 1 1 -2  10  27 o 135.097 15.870  23.064    5.0774  19.590    8.8133  24.789    6.2118  117.878 30.677  138.823 19.035  -20.94471      36.10315 
1 1 1 -2  11  1  o 173.785 11.160  36.709    4.6574  41.068    6.7900  32.835    6.4004  183.311 15.487  163.623 16.424  19.68851       22.57481 
1 1 1 -2  11  2  o 370.942 17.616  167.529   15.731  165.710   19.838  170.610   25.821  367.942 22.439  371.665 29.007  -3.723877      36.67271 
1 1 1 -2  11  3  o 145.302 13.820  25.804    4.7898  30.208    9.9347  24.470    5.4672  154.882 27.580  141.101 16.351  13.78133       32.06298 
1 1 1 -2  11  4  o 610.610 44.575  466.201   65.258  0.0000    0.0000  466.201   65.258  ?       ?       610.610 44.575  0.000000       44.57530 
1 1 1 -2  11  5  o 324.031 18.889  127.765   14.712  139.459   20.789  116.033   20.824  337.477 25.709  307.140 28.404  30.33713       38.31167 
1 1 1 -2  11  6  o 257.100 16.659  80.375    10.285  81.543    14.451  79.177    14.640  258.059 23.452  254.146 24.150  3.912903       33.66304 
1 1 1 -2  11  7  o 386.989 30.321  183.561   28.102  183.561   28.102  0.0000    0.0000  386.989 30.321  ?       ?       0.000000       30.32052 
1 1 1 -2  11  8  o 715.960 35.474  627.971   61.125  592.789   86.374  663.268   86.515  689.663 52.265  730.944 49.315  -41.28131      71.85806 
1 1 1 -2  11  9  o 897.802 43.969  995.148   95.014  948.106   134.314 1042.27   134.425 865.115 64.779  909.274 61.599  -44.15851      89.39110 
1 1 1 -2  11  10 o 706.394 39.494  615.209   67.085  0.0000    0.0000  615.209   67.085  ?       ?       706.394 39.494  0.000000       39.49396 
1 1 1 -2  11  11 o 634.214 31.727  493.161   48.424  489.422   68.416  496.915   68.547  626.716 45.528  631.637 45.251  -4.920898      64.19086 
1 1 1 -2  11  12 o 666.720 33.528  546.610   53.794  542.405   75.993  550.833   76.160  657.787 48.187  663.046 47.900  -5.259338      67.94458 
1 1 1 -2  11  13 o 724.506 40.674  652.291   70.858  652.291   70.858  0.0000    0.0000  724.506 40.674  ?       ?       0.000000       40.67377 
1 1 1 -2  11  14 o 187.055 13.198  42.579    5.9217  46.944    9.5893  39.888    7.5288  195.386 20.640  180.446 17.502  14.94026       27.06171 
1 1 1 -2  11  15 o 566.425 24.973  393.222   34.066  385.367   54.737  398.188   43.522  553.592 41.252  567.313 31.905  -13.72101      52.15011 
1 1 1 -2  11  16 o 167.368 15.938  34.342    6.3623  0.0000    0.0000  34.342    6.3623  ?       ?       167.368 15.938  0.000000       15.93785 
1 1 1 -2  11  17 o 289.768 14.949  102.350   10.422  102.730   17.188  102.129   13.107  287.833 24.982  288.616 18.915  -0.7828674     31.33443 
1 1 1 -2  11  18 o 109.030 16.600  14.822    4.2319  7.9233    5.9309  21.977    6.0402  81.126  26.408  132.624 19.442  -51.49740      32.79295 
1 1 1 -2  11  19 o 251.990 18.206  78.236    11.001  78.236    11.001  0.0000    0.0000  251.990 18.206  ?       ?       0.000000       18.20616 
1 1 1 -2  11  20 o 377.081 20.933  176.377   18.981  187.532   26.976  165.438   26.714  383.999 29.320  359.418 31.092  24.58099       42.73575 
1 1 1 -2  11  21 o 91.263  19.145  10.660    4.0833  8.0186    5.5505  13.777    6.0284  80.198  25.496  102.842 24.609  -22.64500      35.43517 
1 1 1 -2  11  22 o 268.689 24.816  91.953    15.916  0.0000    0.0000  91.953    15.916  ?       ?       268.689 24.816  0.000000       24.81640 
1 1 1 -2  11  23 o 81.765  19.477  8.6701    3.7897  6.4556    5.8961  10.229    4.9469  74.456  26.304  88.308  22.984  -13.85191      34.93119 
1 1 1 -2  11  24 o 56.559  19.895  3.6208    3.3700  2.6744    5.5524  4.1728    4.2403  61.113  24.578  61.580  22.244  -0.4671326     33.14931 
1 1 1 -2  11  25 o 62.671  24.299  3.6336    5.2496  3.6336    5.2496  0.0000    0.0000  62.671  24.299  ?       ?       0.000000       24.29870 
1 1 1 -2  11  26 o 244.660 16.853  75.311    9.8937  75.184    15.290  75.402    12.976  237.020 27.214  241.021 22.563  -4.000595      35.35081 
1 1 1 -2  12  1  o 166.887 12.466  33.897    4.9862  30.755    8.2264  35.722    6.2691  157.423 22.266  170.995 15.349  -13.57201      27.04382 
1 1 1 -2  12  2  o 610.640 27.279  456.106   40.114  471.616   64.518  446.332   51.218  614.702 43.761  601.341 35.436  13.36102       56.30930 
1 1 1 -2  12  3  o 630.807 36.036  490.134   54.652  0.0000    0.0000  490.134   54.652  ?       ?       630.807 36.036  0.000000       36.03603 
1 1 1 -2  12  4  o 399.757 16.268  193.815   15.668  191.830   22.104  195.819   22.212  396.743 23.178  400.881 23.048  -4.137939      32.68660 
1 1 1 -2  12  5  o 411.738 17.111  205.617   16.972  215.603   23.975  195.586   24.029  420.735 23.699  400.460 24.979  20.27457       34.43196 
1 1 1 -2  12  6  o 1291.62 94.635  2200.92   293.052 2200.92   293.052 0.0000    0.0000  1291.62 94.635  ?       ?       0.000000       94.63548 
1 1 1 -2  12  7  o 724.228 35.944  642.904   62.651  645.148   88.542  640.654   88.662  719.896 51.280  717.262 51.545  2.634644       72.70856 
1 1 1 -2  12  8  o 520.539 26.838  330.516   33.614  318.276   47.461  342.835   47.614  507.848 39.009  527.573 37.630  -19.72491      54.20064 
1 1 1 -2  12  9  o 872.975 62.625  968.041   131.109 0.0000    0.0000  968.041   131.109 ?       ?       872.975 62.625  0.000000       62.62495 
1 1 1 -2  12  10 o 359.883 17.666  157.369   15.302  150.937   19.234  168.460   25.256  351.663 22.777  370.507 28.452  -18.84305      36.44658 
1 1 1 -2  12  11 o 164.719 13.189  33.044    5.2011  31.370    8.3198  34.118    6.6638  159.124 22.265  166.947 16.760  -7.823334      27.86835 
1 1 1 -2  12  12 o 349.585 23.097  149.429   19.384  135.895   23.778  176.246   33.471  331.817 30.006  376.152 37.350  -44.33459      47.91034 
1 1 1 -2  12  13 o 558.754 41.070  390.473   55.015  390.473   55.015  0.0000    0.0000  558.754 41.070  ?       ?       0.000000       41.07017 
1 1 1 -2  12  14 o 429.690 23.150  226.114   23.926  241.590   33.775  210.524   33.899  441.407 31.909  410.978 34.483  30.42914       46.98189 
1 1 1 -2  12  15 o 283.421 25.397  99.378    17.194  0.0000    0.0000  99.378    17.194  ?       ?       283.421 25.397  0.000000       25.39679 
1 1 1 -2  12  16 o 164.096 14.985  33.005    5.8710  33.801    8.0459  32.099    8.5859  164.980 20.652  160.205 22.845  4.774948       30.79622 
1 1 1 -2  12  17 o 74.967  19.495  7.1373    3.5609  11.637    4.8478  1.8650    5.2476  95.501  21.541  58.711  23.793  36.78940       32.09515 
1 1 1 -2  12  18 o 476.920 25.308  283.513   29.035  286.256   41.050  280.766   41.074  471.465 36.345  466.567 36.761  4.897491       51.69464 
1 1 1 -2  12  19 o 375.151 30.422  179.600   27.317  179.600   27.317  0.0000    0.0000  375.151 30.422  ?       ?       0.000000       30.42184 
1 1 1 -2  12  20 o 230.395 19.256  66.026    10.613  69.722    12.736  57.629    19.198  235.482 22.682  205.433 40.148  30.04951       46.11229 
1 1 1 -2  12  21 o 117.511 25.089  18.057    6.9012  0.0000    0.0000  18.057    6.9012  ?       ?       117.511 25.089  0.000000       25.08918 
1 1 1 -2  12  22 o 148.126 15.574  27.338    5.4862  20.622    7.7233  34.179    7.7946  124.781 26.459  164.244 20.074  -39.46314      33.21214 
1 1 1 -2  12  23 o 149.402 15.689  27.912    5.5748  28.157    7.9802  27.679    7.7910  147.163 23.231  146.051 22.843  1.111282       32.58096 
1 1 1 -2  12  24 o 152.826 24.385  30.739    8.6949  30.739    8.6949  0.0000    0.0000  152.826 24.385  ?       ?       0.000000       24.38506 
1 1 1 -2  12  25 o 163.350 15.585  33.503    6.0717  31.939    9.5191  34.577    7.8835  154.088 26.547  163.805 20.374  -9.716980      33.46383 
1 1 1 -2  13  1  o 404.357 16.751  198.407   16.317  196.829   23.062  199.990   23.090  401.658 23.890  404.912 23.724  -3.253510      33.66824 
1 1 1 -2  13  2  o 179.126 32.656  40.383    13.602  0.0000    0.0000  40.383    13.602  ?       ?       179.126 32.656  0.000000       32.65612 
1 1 1 -2  13  3  o 641.969 32.155  504.053   49.678  497.837   70.207  510.288   70.303  633.620 46.213  641.727 45.676  -8.107422      64.97690 
1 1 1 -2  13  4  o 885.784 38.347  962.602   81.811  954.098   130.676 968.083   104.917 870.350 62.608  883.668 49.375  -13.31836      79.73519 
1 1 1 -2  13  5  o 341.261 20.782  141.695   17.041  141.695   17.041  0.0000    0.0000  341.261 20.782  ?       ?       0.000000       20.78211 
1 1 1 -2  13  6  o 398.268 18.988  192.626   18.205  195.110   29.582  191.111   23.096  398.872 30.962  395.943 24.278  2.929535       39.34553 
1 1 1 -2  13  7  o 524.573 23.537  334.940   29.732  327.112   47.935  339.835   37.904  514.736 38.860  527.070 29.911  -12.33459      49.03828 
1 1 1 -2  13  8  o 743.850 42.675  685.409   76.316  0.0000    0.0000  685.409   76.316  ?       ?       743.850 42.675  0.000000       42.67506 
1 1 1 -2  13  9  o 772.897 30.805  731.625   57.366  695.069   81.050  768.322   81.205  747.163 45.143  786.812 42.912  -39.64929      62.28397 
1 1 1 -2  13  10 o 312.881 15.992  118.929   12.040  109.262   19.524  124.861   15.294  297.963 27.449  320.063 19.892  -22.09964      33.89845 
1 1 1 -2  13  11 o 435.786 20.102  231.264   21.092  220.326   34.150  238.009   26.818  421.960 33.805  440.997 25.295  -19.03687      42.22127 
1 1 1 -2  13  12 o 172.702 22.453  36.939    9.1401  36.939    9.1401  0.0000    0.0000  172.702 22.453  ?       ?       0.000000       22.45281 
1 1 1 -2  13  13 o 259.588 14.220  81.955    8.8779  65.354    14.407  92.117    11.272  229.425 26.498  274.825 17.074  -45.39975      31.52203 
1 1 1 -2  13  14 o 409.612 19.504  205.086   19.232  211.227   31.177  201.314   24.435  411.615 31.616  404.152 25.168  7.462830       40.41013 
1 1 1 -2  13  15 o 208.762 14.846  53.247    7.4336  58.634    14.955  51.479    8.5670  215.538 29.514  204.768 17.497  10.77000       34.31045 
1 1 1 -2  13  16 o 311.153 15.849  118.303   11.867  121.694   19.581  116.335   14.918  312.370 26.206  307.383 20.215  4.987427       33.09706 
1 1 1 -2  13  17 o 355.200 20.308  155.721   17.342  163.609   24.539  147.849   24.512  360.386 28.434  341.673 30.021  18.71338       41.34879 
1 1 1 -2  13  18 o 244.426 23.603  74.958    13.755  74.958    13.755  0.0000    0.0000  244.426 23.603  ?       ?       0.000000       23.60329 
1 1 1 -2  13  19 o 379.748 21.510  179.738   19.639  168.700   27.502  191.225   28.055  361.177 31.867  385.831 30.363  -24.65372      44.01558 
1 1 1 -2  13  20 o 99.359  26.621  12.984    6.5142  0.0000    0.0000  12.984    6.5142  ?       ?       99.359  26.621  0.000000       26.62107 
1 1 1 -2  13  21 o 137.554 19.179  23.984    6.1961  31.376    11.345  20.843    7.3966  152.207 31.897  125.974 25.201  26.23380       40.65120 
1 1 1 -2  13  22 o 97.829  15.843  12.126    3.6140  13.228    4.6119  10.372    5.8176  101.163 19.591  88.587  25.702  12.57664       32.31725 
1 1 1 -2  13  23 o 223.635 24.068  64.964    12.790  64.964    12.790  0.0000    0.0000  223.635 24.068  ?       ?       0.000000       24.06780 
1 1 1 -2  13  24 o 71.997  18.968  6.7802    3.3424  7.1587    4.2361  6.1559    5.4405  74.002  22.057  71.602  25.270  2.400093       33.54243 
1 1 1 -2  14  1  o 1051.64 75.520  1417.61   190.463 0.0000    0.0000  1417.61   190.463 ?       ?       1051.64 75.520  0.000000       75.52023 
1 1 1 -2  14  2  o 449.696 21.331  245.743   23.092  259.871   37.439  237.067   29.337  460.191 33.937  440.655 27.717  19.53571       43.81720 
1 1 1 -2  14  3  o 1331.73 65.715  2236.12   210.627 2269.86   297.853 2202.38   297.892 1312.33 94.647  1290.72 96.291  21.61072       135.0187 
1 1 1 -2  14  4  o 398.785 45.231  198.335   42.778  198.335   42.778  0.0000    0.0000  398.785 45.231  ?       ?       0.000000       45.23066 
1 1 1 -2  14  5  o 494.973 22.295  297.967   26.574  253.445   42.871  325.750   33.866  452.642 39.630  516.652 27.247  -64.00940      48.09290 
1 1 1 -2  14  6  o 807.937 33.623  800.110   65.440  553.088   104.476 959.593   83.947  656.467 66.853  882.430 39.505  -225.9634      77.65273 
1 1 1 -2  14  7  o 592.547 43.361  436.477   61.601  0.0000    0.0000  436.477   61.601  ?       ?       592.547 43.361  0.000000       43.36116 
1 1 1 -2  14  8  o 648.059 38.025  519.030   59.231  557.485   102.474 499.737   72.585  657.237 65.451  631.548 47.964  25.68915       81.14460 
1 1 1 -2  14  9  o 470.225 28.812  271.311   32.552  267.789   39.842  278.384   56.454  465.125 35.755  468.584 50.710  -3.458984      62.04763 
1 1 1 -2  14  10 o 455.648 21.655  253.199   23.754  241.046   30.088  273.304   38.700  442.952 28.283  469.888 34.352  -26.93600      44.49707 
1 1 1 -2  14  11 o 219.123 22.946  59.180    11.959  59.180    11.959  0.0000    0.0000  219.123 22.946  ?       ?       0.000000       22.94572 
1 1 1 -2  14  12 o 300.736 18.502  110.458   13.368  121.516   18.779  99.099    19.034  314.037 24.975  282.548 28.282  31.48825       37.73153 
1 1 1 -2  14  13 o 72.061  20.439  6.5051    3.7192  2.4979    5.2599  10.512    5.2597  60.827  24.101  90.933  23.716  -30.10619      33.81261 
1 1 1 -2  14  14 o 223.930 17.707  61.531    9.4949  0.0000    0.0000  61.531    9.4949  ?       ?       223.930 17.707  0.000000       17.70693 
1 1 1 -2  14  15 o 339.845 17.100  141.372   13.985  137.962   22.722  143.452   17.744  331.607 28.663  340.926 21.670  -9.319916      35.93277 
1 1 1 -2  14  16 o 43.422  17.985  0.6348    3.0821  -2.6595   4.4832  3.5871    4.2441  43.171  19.638  60.166  22.173  -16.99529      29.61952 
1 1 1 -2  14  17 o 144.784 16.260  25.981    5.5853  25.981    5.5853  0.0000    0.0000  144.784 16.260  ?       ?       0.000000       16.25964 
1 1 1 -2  14  18 o 110.633 17.339  15.397    4.4791  9.2506    6.0999  22.590    6.5984  85.569  26.664  133.399 21.197  -47.82959      34.06245 
1 1 1 -2  14  19 o 281.728 21.519  99.629    14.526  102.657   25.234  98.128    17.764  274.529 39.184  276.634 26.939  -2.104156      47.55084 
1 1 1 -2  14  20 o 213.597 17.419  56.879    8.9044  0.0000    0.0000  56.879    8.9044  ?       ?       213.597 17.419  0.000000       17.41864 
1 1 1 -2  14  21 o 204.915 16.392  52.365    8.0420  50.979    11.165  53.860    11.593  198.763 23.736  204.239 23.967  -5.475754      33.73155 
1 1 1 -2  14  22 o 61.830  20.825  4.6095    3.6793  4.2390    4.7466  5.1673    5.8237  63.257  23.425  69.481  25.905  -6.224045      34.92536 
1 1 1 -2  14  23 o 185.489 19.733  43.986    8.7014  44.401    10.027  42.718    17.512  184.589 22.997  166.436 43.208  18.15291       48.94652 
1 1 1 -2  15  1  o 1023.70 58.488  1311.60   143.949 1345.70   249.429 1294.57   176.264 999.075 104.978 1007.16 72.986  -8.086548      127.8569 
1 1 1 -2  15  2  o 1157.51 56.930  1675.37   158.604 1654.53   224.297 1696.22   224.301 1128.75 82.887  1144.03 81.750  -15.27734      116.4187 
1 1 1 -2  15  3  o 404.262 25.625  199.489   24.881  206.608   30.427  185.122   43.223  410.418 30.936  384.116 47.629  26.30240       56.79430 
1 1 1 -2  15  4  o 169.144 21.670  35.287    8.6459  35.287    8.6459  0.0000    0.0000  169.144 21.670  ?       ?       0.000000       21.66959 
1 1 1 -2  15  5  o 211.379 15.965  54.418    8.0869  40.991    11.233  68.865    11.652  181.624 26.389  237.332 20.538  -55.70834      33.43926 
1 1 1 -2  15  6  o 70.582  18.457  6.2634    3.1802  5.0281    4.1290  8.0648    4.9861  66.202  22.058  80.830  23.890  -14.62788      32.51577 
1 1 1 -2  15  7  o 707.056 51.351  629.925   87.060  0.0000    0.0000  629.925   87.060  ?       ?       707.056 51.351  0.000000       51.35144 
1 1 1 -2  15  8  o 300.892 18.999  110.357   13.731  68.743    19.239  153.558   19.602  233.866 35.163  354.414 23.034  -120.5471      42.03569 
1 1 1 -2  15  9  o 274.519 18.082  91.898    11.917  66.004    16.671  118.957   17.042  229.928 30.808  311.643 22.809  -81.71442      38.33228 
1 1 1 -2  15  10 o 118.000 23.434  17.584    6.4405  17.584    6.4405  0.0000    0.0000  118.000 23.434  ?       ?       0.000000       23.43425 
1 1 1 -2  15  11 o 298.023 16.112  108.216   11.549  106.986   14.416  110.421   19.297  295.509 20.331  298.576 27.064  -3.066772      33.84969 
1 1 1 -2  15  12 o 270.799 17.626  89.701    11.460  84.245    16.005  95.441    16.418  260.430 25.795  277.638 24.753  -17.20880      35.75011 
1 1 1 -2  15  13 o 272.485 25.460  92.367    16.555  0.0000    0.0000  92.367    16.555  ?       ?       272.485 25.460  0.000000       25.46044 
1 1 1 -2  15  14 o 512.987 27.215  328.111   33.584  317.434   47.389  338.884   47.602  495.591 39.945  513.161 38.708  -17.57101      55.62346 
1 1 1 -2  15  15 o 176.142 13.781  38.023    5.8138  41.038    9.4886  36.211    7.3563  180.972 22.181  170.930 18.101  10.04211       28.62929 
1 1 1 -2  15  16 o 56.897  23.249  1.6271    5.0597  1.6271    5.0597  0.0000    0.0000  56.897  23.249  ?       ?       0.000000       23.24869 
1 1 1 -2  15  17 o 45.952  18.407  1.3143    3.1013  6.7920    4.0464  -6.4849   4.8283  73.215  21.490  38.391  18.369  34.82388       28.27108 
1 1 1 -2  15  18 o 47.960  18.924  1.6708    3.2306  1.7972    4.4651  1.5320    4.6801  54.434  21.988  54.605  22.342  -0.1714592     31.34643 
1 1 1 -2  15  19 o 158.932 23.842  32.600    8.8663  0.0000    0.0000  32.600    8.8663  ?       ?       158.932 23.842  0.000000       23.84189 
1 1 1 -2  15  20 o 189.759 15.854  44.846    7.1966  43.101    10.128  46.627    10.228  182.724 23.501  190.554 22.678  -7.830276      32.65863 
1 1 1 -2  15  21 o 85.801  17.553  9.5012    3.5134  5.0429    4.1098  21.607    6.7721  64.725  22.008  128.542 22.649  -63.81616      31.58098 
1 1 1 -2  15  22 o 228.818 23.899  68.263    13.008  68.263    13.008  0.0000    0.0000  228.818 23.899  ?       ?       0.000000       23.89912 
1 1 1 -2  16  1  o 655.392 32.992  526.189   52.035  513.627   73.620  538.730   73.557  642.377 47.814  658.467 46.572  -16.09003      66.74610 
1 1 1 -2  16  2  o 279.184 17.636  94.814    11.826  87.160    16.746  102.429   16.704  266.319 26.391  289.295 24.136  -22.97623      35.76374 
1 1 1 -2  16  3  o 408.973 25.419  204.347   24.974  204.347   24.974  0.0000    0.0000  408.973 25.419  ?       ?       0.000000       25.41896 
1 1 1 -2  16  4  o 837.690 41.548  868.987   83.764  827.894   118.417 910.138   118.502 805.752 61.335  847.163 58.295  -41.41156      84.61884 
1 1 1 -2  16  5  o 378.552 21.402  174.675   19.480  119.476   27.354  231.475   27.747  309.380 37.379  434.897 26.554  -125.5168      45.85114 
1 1 1 -2  16  6  o 628.739 46.100  495.463   69.489  0.0000    0.0000  495.463   69.489  ?       ?       628.739 46.100  0.000000       46.09969 
1 1 1 -2  16  7  o 697.928 26.295  595.829   44.227  620.649   89.988  587.925   50.783  698.029 53.814  691.715 30.485  6.313477       61.84861 
1 1 1 -2  16  8  o 241.596 17.367  71.231    10.062  46.690    13.970  97.685    14.504  192.559 31.111  282.421 21.433  -89.86174      37.77916 
1 1 1 -2  16  9  o 193.600 25.202  46.631    11.500  46.631    11.500  0.0000    0.0000  193.600 25.202  ?       ?       0.000000       25.20185 
1 1 1 -2  16  10 o 543.038 23.696  361.977   30.992  244.760   49.661  436.751   39.664  434.870 48.104  594.821 27.696  -159.9517      55.50784 
1 1 1 -2  16  11 o 313.475 19.424  120.456   14.628  88.955    20.423  153.635   20.961  265.336 32.564  352.579 24.782  -87.24301      40.92200 
1 1 1 -2  16  12 f 302.585 27.276  114.338   19.712  0.0000    0.0000  114.338   19.712  ?       ?       302.585 27.276  0.000000       27.27646 
1 1 1 -2  16  13 o 265.571 15.373  86.278    9.8146  83.797    15.864  87.816    12.492  258.655 25.746  266.867 19.525  -8.211761      32.31212 
1 1 1 -2  16  14 o 339.127 17.358  141.285   14.165  132.888   17.788  155.837   23.417  326.860 22.682  351.545 27.818  -24.68497      35.89319 
1 1 1 -2  16  15 o 155.903 23.455  30.864    8.5550  30.864    8.5550  0.0000    0.0000  155.903 23.455  ?       ?       0.000000       23.45517 
1 1 1 -2  16  16 o 347.045 20.703  149.966   17.267  143.363   24.302  156.698   24.539  333.416 30.529  349.503 29.354  -16.08713      42.35187 
1 1 1 -2  16  17 o 83.120  19.663  8.9149    3.8836  13.255    5.6296  4.9741    5.3646  100.778 23.562  68.371  24.973  32.40701       34.33411 
1 1 1 -2  16  18 o 96.099  26.197  12.221    6.2432  0.0000    0.0000  12.221    6.2432  ?       ?       96.099  26.197  0.000000       26.19682 
1 1 1 -2  16  19 o 128.443 16.724  20.783    5.0628  21.693    6.9111  19.729    7.4377  129.018 23.033  121.747 26.089  7.270782       34.80184 
1 1 1 -2  16  20 o 92.885  16.261  11.009    3.5137  11.239    5.6355  10.863    4.4941  91.746  24.839  90.966  20.903  0.7801361      32.46391 
1 1 1 -2  16  21 o 121.846 24.937  19.864    7.0882  19.864    7.0882  0.0000    0.0000  121.846 24.937  ?       ?       0.000000       24.93670 
1 1 1 -2  17  1  o 488.625 25.670  291.475   30.175  306.404   42.764  276.670   42.585  498.432 35.776  472.972 37.604  25.45935       51.90318 
1 1 1 -2  17  2  o 125.815 24.058  19.893    7.0413  19.893    7.0413  0.0000    0.0000  125.815 24.058  ?       ?       0.000000       24.05796 
1 1 1 -2  17  3  o 590.873 30.242  428.113   42.997  431.597   60.838  424.635   60.775  588.603 43.112  583.675 43.441  4.927551       61.20281 
1 1 1 -2  17  4  o 545.451 20.285  361.929   26.666  365.256   41.119  359.514   35.032  545.053 31.381  542.059 26.853  2.993713       41.30191 
1 1 1 -2  17  5  o 479.617 36.582  285.487   42.039  0.0000    0.0000  285.487   42.039  ?       ?       479.617 36.582  0.000000       36.58216 
1 1 1 -2  17  6  o 368.862 21.223  166.162   18.820  107.479   26.390  226.899   26.847  292.104 38.346  430.079 25.978  -137.9751      46.31711 
1 1 1 -2  17  7  o 445.890 24.289  243.730   26.048  159.973   36.600  329.691   37.079  354.509 43.687  516.876 29.841  -162.3671      52.90559 
1 1 1 -2  17  8  o 42.548  17.945  0.2098    3.1528  0.2098    3.1528  0.0000    0.0000  42.548  17.945  ?       ?       0.000000       17.94536 
1 1 1 -2  17  9  o 150.443 17.062  27.894    6.0877  13.894    8.3339  43.911    8.9138  104.877 30.857  188.644 19.870  -83.76702      36.70092 
1 1 1 -2  17  10 o 262.262 14.677  83.875    9.2558  46.705    14.714  108.215   11.907  190.801 33.144  297.598 16.638  -106.7964      37.08611 
1 1 1 -2  17  11 o 504.890 39.380  327.694   47.622  0.0000    0.0000  327.694   47.622  ?       ?       504.890 39.380  0.000000       39.37977 
1 1 1 -2  17  12 o 260.006 14.606  82.646    9.1313  51.166    14.410  103.770   11.804  199.572 30.906  290.852 16.883  -91.28018      35.21629 
1 1 1 -2  17  13 o 138.626 16.372  23.832    5.3736  22.570    7.3344  25.295    7.8955  132.971 23.717  140.845 24.085  -7.874008      33.80180 
1 1 1 -2  17  14 o 103.032 25.766  13.818    6.3920  13.818    6.3920  0.0000    0.0000  103.032 25.766  ?       ?       0.000000       25.76627 
1 1 1 -2  17  15 o 174.037 13.938  37.270    5.8072  25.982    9.1246  44.955    7.5288  140.918 27.808  190.550 16.529  -49.63249      32.34989 
1 1 1 -2  17  16 o 280.593 18.970  98.115    12.775  60.347    17.682  139.353   18.477  211.067 35.991  332.155 23.187  -121.0883      42.81290 
1 1 1 -2  17  17 o 256.148 26.099  84.766    15.915  0.0000    0.0000  84.766    15.915  ?       ?       256.148 26.099  0.000000       26.09922 
1 1 1 -2  17  18 o 109.053 15.906  15.003    4.0645  14.114    6.1830  15.679    5.3937  102.988 25.100  109.900 21.095  -6.911507      32.78765 
1 1 1 -2  17  19 o 132.232 14.007  21.802    4.4037  18.622    5.4507  27.780    7.4727  120.314 19.427  146.457 21.797  -26.14334      29.19813 
1 1 1 -2  17  20 o 224.636 25.648  66.423    13.660  66.423    13.660  0.0000    0.0000  224.636 25.648  ?       ?       0.000000       25.64766 
1 1 1 -2  18  1  o 162.764 17.797  32.508    6.8797  32.508    6.8797  0.0000    0.0000  162.764 17.797  ?       ?       0.000000       17.79743 
1 1 1 -2  18  2  o 362.214 20.794  159.970   18.107  153.463   25.661  166.423   25.554  352.727 30.432  367.767 29.016  -15.03918      42.04753 
1 1 1 -2  18  3  o 218.253 16.403  58.085    8.5796  59.899    12.263  56.346    12.008  220.533 23.389  213.767 23.663  6.765625       33.27114 
1 1 1 -2  18  4  o 264.079 24.911  85.884    15.694  0.0000    0.0000  85.884    15.694  ?       ?       264.079 24.911  0.000000       24.91115 
1 1 1 -2  18  5  o 375.279 15.074  171.088   13.630  146.449   19.184  196.203   19.368  345.624 23.124  400.973 20.071  -55.34918      30.61991 
1 1 1 -2  18  6  o 576.631 29.952  411.065   41.554  308.162   58.654  514.759   58.880  488.394 50.471  640.823 38.232  -152.4289      63.31689 
1 1 1 -2  18  7  o 152.965 24.428  29.385    8.7178  29.385    8.7178  0.0000    0.0000  152.965 24.428  ?       ?       0.000000       24.42798 
1 1 1 -2  18  8  o 83.548  18.966  8.8544    3.7377  3.8585    5.0133  15.107    5.6083  64.230  24.018  109.152 22.042  -44.92235      32.59932 
1 1 1 -2  18  9  o 100.082 19.590  12.666    4.5638  3.4474    6.1410  24.038    6.8206  66.985  26.193  138.527 21.056  -71.54160      33.60707 
1 1 1 -2  18  10 o 219.330 18.471  59.292    9.6896  0.0000    0.0000  59.292    9.6896  ?       ?       219.330 18.471  0.000000       18.47052 
1 1 1 -2  18  11 o 293.526 18.997  106.231   13.390  73.050    18.641  141.598   19.246  237.756 33.396  337.146 23.798  -99.39020      41.00720 
1 1 1 -2  18  12 o 137.806 15.034  23.468    4.9207  10.524    7.2711  34.405    6.6838  91.707  29.184  166.745 16.833  -75.03751      33.69100 
1 1 1 -2  18  13 o 201.919 25.157  51.809    11.998  51.809    11.998  0.0000    0.0000  201.919 25.157  ?       ?       0.000000       25.15731 
1 1 1 -2  18  14 o 224.467 17.247  62.429    9.2750  39.727    12.863  87.015    13.386  173.096 31.958  263.589 21.214  -90.49338      38.35842 
1 1 1 -2  18  15 f 55.467  19.622  3.3865    3.2819  6.4674    3.9136  -3.9149   6.0247  71.315  21.187  48.840  22.424  22.47475       30.85007 
1 1 1 -2  18  16 o 132.746 28.030  23.529    8.7009  0.0000    0.0000  23.529    8.7009  ?       ?       132.746 28.030  0.000000       28.03025 
1 1 1 -2  18  17 f 154.991 14.417  29.847    5.3327  14.408    7.8239  43.244    7.2878  103.184 29.767  186.088 16.389  -82.90391      33.98046 
1 1 1 -2  18  18 o 123.167 18.431  19.390    5.3124  11.165    7.0049  30.525    8.1503  91.486  28.583  153.182 22.727  -61.69624      36.51743 
1 1 1 -2  18  19 o 256.110 29.883  88.454    18.130  88.454    18.130  0.0000    0.0000  256.110 29.883  ?       ?       0.000000       29.88322 
1 1 1 -2  19  1  o 325.373 19.633  129.122   15.351  120.457   21.756  137.714   21.663  312.253 29.198  334.560 27.051  -22.30704      39.80310 
1 1 1 -2  19  2  o 694.585 35.661  598.045   59.600  500.190   84.294  695.870   84.281  622.677 56.694  742.170 47.284  -119.4935      73.82362 
1 1 1 -2  19  3  o 829.586 61.842  902.322   122.966 0.0000    0.0000  902.322   122.966 ?       ?       829.586 61.842  0.000000       61.84159 
1 1 1 -2  19  4  o 438.135 24.293  235.701   25.596  159.221   36.088  313.128   36.310  353.063 43.239  503.043 30.035  -149.9798      52.64691 
1 1 1 -2  19  5  o 213.683 16.789  55.873    8.5917  36.118    12.076  76.126    12.227  168.359 30.846  248.888 20.531  -80.52919      37.05377 
1 1 1 -2  19  6  o 180.889 16.525  40.149    7.1371  40.149    7.1371  0.0000    0.0000  180.889 16.525  ?       ?       0.000000       16.52530 
1 1 1 -2  19  7  f 190.792 16.493  44.673    7.5223  34.504    10.439  55.656    10.849  164.990 27.151  212.013 21.492  -47.02287      34.62775 
1 1 1 -2  19  8  o 339.974 20.548  142.329   16.787  93.137    23.521  193.401   23.966  268.393 37.307  394.586 25.291  -126.1931      45.07143 
1 1 1 -2  19  9  o 76.808  25.407  7.0335    5.4807  0.0000    0.0000  7.0335    5.4807  ?       ?       76.808  25.407  0.000000       25.40739 
1 1 1 -2  19  10 o 397.708 20.973  195.723   20.067  205.238   34.822  190.992   24.553  397.555 36.694  390.193 26.217  7.362091       45.09746 
1 1 1 -2  19  11 o 244.586 17.825  73.885    10.453  49.748    14.550  99.633    15.028  195.313 31.961  282.556 22.208  -87.24271      38.91925 
1 1 1 -2  19  12 o 75.392  26.243  6.5551    5.8545  6.5551    5.8545  0.0000    0.0000  75.392  26.243  ?       ?       0.000000       26.24329 
1 1 1 -2  19  13 o 157.208 17.272  30.825    6.4475  17.643    8.8431  45.784    9.4206  114.881 31.120  190.734 20.795  -75.85281      37.42819 
1 1 1 -2  19  14 o 289.848 16.197  103.947   11.289  58.799    17.583  135.609   14.725  207.317 36.460  329.955 18.559  -122.6383      40.91203 
1 1 1 -2  19  15 o 141.891 27.190  26.697    8.9751  0.0000    0.0000  26.697    8.9751  ?       ?       141.891 27.190  0.000000       27.18965 
1 1 1 -2  19  16 o 183.037 17.645  42.089    7.7009  28.231    10.274  59.855    11.633  143.945 30.514  216.028 22.641  -72.08315      37.99602 
1 1 1 -2  19  17 o 129.456 18.202  21.359    5.5320  15.378    7.2843  29.508    8.5032  106.224 28.010  149.783 24.350  -43.55917      37.11422 
1 1 1 -2  20  1  o 517.769 27.426  329.958   34.160  319.949   48.439  339.860   48.182  504.362 40.110  520.663 38.605  -16.30084      55.67060 
1 1 1 -2  20  2  o 226.389 24.469  63.486    13.162  0.0000    0.0000  63.486    13.162  ?       ?       226.389 24.469  0.000000       24.46948 
1 1 1 -2  20  3  o 105.445 18.956  13.957    4.6483  10.249    6.4870  17.870    6.6638  90.761  27.352  118.658 24.086  -27.89735      36.44513 
1 1 1 -2  20  4  o 118.176 17.677  17.383    4.8885  9.3104    6.8357  25.833    6.9939  87.806  28.333  143.936 20.723  -56.12930      35.10266 
1 1 1 -2  20  5  o 349.018 31.196  152.985   26.010  152.985   26.010  0.0000    0.0000  349.018 31.196  ?       ?       0.000000       31.19648 
1 1 1 -2  20  6  o 293.879 17.531  105.841   12.382  105.153   21.608  106.178   15.108  288.169 31.575  293.250 21.489  -5.081329      38.19345 
1 1 1 -2  20  7  o 350.202 21.052  151.417   17.717  114.328   24.967  189.035   25.144  297.971 35.398  388.760 26.957  -90.78949      44.49367 
1 1 1 -2  20  8  o 140.036 19.973  24.588    6.5614  0.0000    0.0000  24.588    6.5614  ?       ?       140.036 19.973  0.000000       19.97327 
1 1 1 -2  20  9  o 43.012  18.071  0.3611    3.1774  -1.5073   4.4762  2.2586    4.5111  45.634  20.279  56.419  22.331  -10.78512      30.16432 
1 1 1 -2  20  10 o 48.961  19.265  1.7511    3.3396  5.5935    4.5200  -2.8685   4.9560  68.794  23.081  45.355  20.638  23.43963       30.96247 
1 1 1 -2  20  11 o 191.387 26.399  47.048    11.873  47.048    11.873  0.0000    0.0000  191.387 26.399  ?       ?       0.000000       26.39911 
1 1 1 -2  20  12 o 135.056 17.916  22.926    5.6977  8.3678    7.6397  41.173    8.5530  84.525  29.935  180.938 19.908  -96.41263      35.95044 
1 1 1 -2  20  13 f 147.037 18.793  27.299    6.5188  12.991    8.5128  47.585    10.136  99.356  31.573  193.333 22.114  -93.97690      38.54742 
1 1 1 -2  20  14 o 185.265 26.916  45.027    11.687  0.0000    0.0000  45.027    11.687  ?       ?       185.265 26.916  0.000000       26.91642 
1 1 1 -2  20  15 o 260.780 21.661  86.730    13.514  72.452    22.504  94.783    16.901  221.234 43.684  269.354 26.326  -48.12012      51.00368 
1 1 1 -2  20  16 o 152.163 16.171  29.085    5.8497  19.523    8.2404  38.798    8.3055  119.379 28.904  174.264 20.110  -54.88491      35.21145 
1 1 1 -2  21  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  21  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  21  3  o 227.224 24.359  64.284    13.155  65.191    18.833  63.420    18.382  225.016 35.870  222.018 35.490  2.997742       50.45981 
1 1 1 -2  21  4  o 605.731 32.262  461.844   47.009  454.973   66.347  468.770   66.614  587.796 47.149  597.289 46.563  -9.493042      66.26579 
1 1 1 -2  21  5  o 70.254  23.289  5.8271    4.6041  5.8271    4.6041  0.0000    0.0000  70.254  23.289  ?       ?       0.000000       23.28873 
1 1 1 -2  21  6  o 313.807 19.932  121.604   15.023  81.158    21.162  162.697   21.330  249.455 36.194  361.125 24.613  -111.6698      43.76990 
1 1 1 -2  21  7  o 420.276 34.630  227.911   34.826  0.0000    0.0000  227.911   34.826  ?       ?       420.276 34.630  0.000000       34.63049 
1 1 1 -2  21  8  o 199.155 16.902  49.006    8.0501  41.929    11.228  56.491    11.548  181.045 26.471  211.985 22.928  -30.94002      35.02023 
1 1 1 -2  21  9  o 295.511 15.736  107.402   11.186  68.019    17.803  133.093   14.380  227.369 33.430  328.044 18.228  -100.6750      38.07711 
1 1 1 -2  21  10 o 328.510 20.839  134.891   16.442  102.078   23.168  168.189   23.339  276.710 35.496  363.009 26.820  -86.29889      44.48928 
1 1 1 -2  21  11 o 134.363 28.194  23.956    8.8535  23.956    8.8535  0.0000    0.0000  134.363 28.194  ?       ?       0.000000       28.19408 
1 1 1 -2  21  12 o 294.156 19.949  108.687   14.083  77.110    19.562  142.658   20.290  238.020 35.094  333.277 25.409  -95.25761      43.32715 
1 1 1 -2  21  13 o 78.409  27.714  7.3008    6.5458  0.0000    0.0000  7.3008    6.5458  ?       ?       78.409  27.714  0.000000       27.71429 
1 1 1 -2  21  14 o 182.721 18.683  42.239    8.1257  31.482    10.817  56.169    12.310  151.738 30.586  207.417 25.093  -55.67851      39.56157 
1 1 1 -2  21  15 o 309.680 17.236  120.047   12.836  96.565    16.003  162.406   21.493  272.654 24.574  353.245 25.372  -80.59164      35.32166 
1 1 1 -2  22  1  o 122.916 18.629  18.868    5.3551  15.921    7.4681  21.987    7.6829  111.153 27.881  131.391 25.136  -20.23824      37.53898 
1 1 1 -2  22  2  o 273.639 18.890  92.098    12.403  60.638    17.521  123.700   17.560  216.655 34.665  315.930 23.184  -99.27473      41.70357 
1 1 1 -2  22  3  f 359.111 22.034  159.574   19.011  106.049   26.863  213.279   26.908  284.171 40.283  412.846 27.147  -128.6753      48.57664 
1 1 1 -2  22  4  o 83.090  26.289  8.5340    5.9075  8.5340    5.9075  0.0000    0.0000  83.090  26.289  ?       ?       0.000000       26.28928 
1 1 1 -2  22  5  f 281.781 19.233  98.130    13.005  66.197    18.283  130.841   18.504  225.031 34.772  323.638 23.850  -98.60666      42.16540 
1 1 1 -2  22  6  o 405.866 28.426  208.934   27.677  0.6801    47.317  317.244   34.124  143.034 64.558  500.532 28.355  -357.4981      70.51064 
1 1 1 -2  22  7  o 226.407 38.598  69.066    20.342  0.0000    0.0000  69.066    20.342  ?       ?       226.407 38.598  0.000000       38.59838 
1 1 1 -2  22  8  o 51.740  23.304  -2.6726   6.1283  -2.6726   6.1283  0.0000    0.0000  51.740  23.304  ?       ?       0.000000       23.30361 
1 1 1 -2  22  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  22  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  22  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  22  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  22  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -2  23  1  o 247.878 15.571  75.289    9.2710  39.974    14.540  99.483    12.035  174.097 35.789  284.516 17.607  -110.4189      39.88599 
1 1 1 -2  23  2  o 123.303 19.320  19.114    5.5624  4.0172    7.8076  34.675    7.9266  73.913  29.338  166.690 20.102  -92.77673      35.56453 
1 1 1 -2  23  3  o 310.653 31.698  123.781   23.440  123.781   23.440  0.0000    0.0000  310.653 31.698  ?       ?       0.000000       31.69762 
1 1 1 -2  23  4  o 196.818 14.595  47.587    6.8857  19.296    9.1587  84.368    10.443  120.832 31.186  261.785 16.609  -140.9531      35.33257 
1 1 1 -2  23  5  o 175.746 17.630  38.374    7.3796  29.366    10.448  47.341    10.425  149.458 30.000  193.703 22.723  -44.24550      37.63392 
1 1 1 -2  23  6  f 99.960  27.184  13.105    6.7322  0.0000    0.0000  13.105    6.7322  ?       ?       99.960  27.184  0.000000       27.18427 
1 1 1 -2  23  7  o 222.395 17.923  61.546    9.5419  47.128    13.569  75.651    13.421  188.884 30.817  244.453 23.011  -55.56938      38.46064 
1 1 1 -2  23  8  o 71.453  21.176  6.5119    3.9131  5.5069    6.5577  7.0677    4.8765  73.195  27.449  75.046  23.902  -1.851181      36.39716 
1 1 1 -2  23  9  o 122.180 25.657  19.722    7.3268  19.722    7.3268  0.0000    0.0000  122.180 25.657  ?       ?       0.000000       25.65709 
1 1 1 -2  23  10 o 148.033 19.871  27.919    6.9223  18.699    9.5176  38.274    10.087  116.460 32.580  171.280 25.140  -54.81948      41.15172 
1 1 1 -2  23  11 o 111.519 29.609  17.022    8.1042  0.0000    0.0000  17.022    8.1042  ?       ?       111.519 29.609  0.000000       29.60860 
1 1 1 -2  23  12 o 174.569 18.336  38.533    7.6126  21.885    10.373  57.964    11.207  124.696 33.674  212.412 22.180  -87.71609      40.32170 
1 1 1 -2  24  1  o 326.726 21.181  132.573   16.617  93.542    23.569  171.154   23.433  266.061 37.752  368.591 26.510  -102.5298      46.12986 
1 1 1 -2  24  2  o 56.338  23.173  1.4384    5.0689  1.4384    5.0689  0.0000    0.0000  56.338  23.173  ?       ?       0.000000       23.17275 
1 1 1 -2  24  3  o 201.658 17.536  50.415    8.4526  35.846    11.983  64.843    11.925  164.932 31.237  227.285 22.007  -62.35367      38.21066 
1 1 1 -2  24  4  o 112.507 15.950  15.843    4.2109  9.9472    5.7029  22.912    6.2441  87.742  25.445  134.614 19.805  -46.87150      32.24358 
1 1 1 -2  24  5  o 138.518 25.430  24.967    8.1907  0.0000    0.0000  24.967    8.1907  ?       ?       138.518 25.430  0.000000       25.42953 
1 1 1 -2  24  6  o 106.183 20.732  14.542    5.1238  23.580    7.7232  7.4363    6.8477  134.519 24.691  79.881  28.336  54.63786       37.58400 
1 1 1 -2  24  7  o 102.309 19.831  13.486    4.7213  5.9027    6.2822  23.328    7.1569  73.574  27.000  134.255 22.902  -60.68092      35.40476 
1 1 1 -2  24  8  o 174.059 26.229  39.687    10.680  39.687    10.680  0.0000    0.0000  174.059 26.229  ?       ?       0.000000       26.22926 
1 1 1 -2  24  9  f 143.735 19.474  26.350    6.5839  22.096    8.9626  31.336    9.7036  127.218 29.720  153.413 27.195  -26.19540      40.28477 
1 1 1 -2  24  10 o 58.093  23.997  1.7391    5.4667  -2.3110   8.3572  4.7682    7.2275  61.219  27.422  72.264  28.369  -11.04543      39.45551 
1 1 1 -2  25  1  o 92.013  30.693  10.499    7.9940  10.499    7.9940  0.0000    0.0000  92.013  30.693  ?       ?       0.000000       30.69252 
1 1 1 -2  25  2  o 166.532 24.508  35.573    9.5589  30.041    11.909  45.591    16.027  149.078 33.863  182.555 37.615  -33.47659      50.61242 
1 1 1 -2  25  3  o 299.041 15.537  110.280   11.178  113.973   16.063  106.812   15.565  300.713 22.284  291.047 22.323  9.666656       31.54182 
1 1 1 -2  25  4  o 79.554  25.505  7.9780    5.5452  0.0000    0.0000  7.9780    5.5452  ?       ?       79.554  25.505  0.000000       25.50456 
1 1 1 -2  25  5  o 164.250 17.703  33.835    6.9092  31.802    9.9036  35.763    9.6438  155.274 27.421  166.070 24.813  -10.79590      36.98143 
1 1 1 -2  25  6  o 370.075 23.566  174.744   20.946  121.299   29.759  227.218   29.487  289.733 43.919  415.920 29.558  -126.1863      52.93937 
1 1 1 -2  25  7  o 139.402 28.536  26.193    9.2800  26.193    9.2800  0.0000    0.0000  139.402 28.536  ?       ?       0.000000       28.53585 
1 1 1 -2  25  8  o 197.840 15.673  48.785    7.4250  38.815    11.892  55.155    9.5055  169.263 30.209  208.911 19.056  -39.64789      35.71725 
1 1 1 -2  26  1  o 190.888 16.257  45.243    7.4209  49.018    10.144  40.899    10.884  196.676 21.726  177.564 26.173  19.11179       34.01598 
1 1 1 -2  26  2  o 119.929 21.187  18.509    5.9100  23.274    9.6141  15.614    7.4930  131.168 30.876  108.042 28.369  23.12617       41.93024 
1 1 1 -2  26  3  o 75.230  28.156  5.9516    6.8929  0.0000    0.0000  5.9516    6.8929  ?       ?       75.230  28.156  0.000000       28.15594 
1 1 1 -2  26  4  o 56.873  23.656  1.3721    5.3636  7.2397    8.3754  -2.7072   6.9835  82.083  30.969  55.192  24.866  26.89091       39.71663 
1 1 1 -2  26  5  o 167.399 20.016  35.671    7.9293  19.272    11.203  52.134    11.225  117.255 36.068  200.930 23.588  -83.67488      43.09573 
1 1 1 -2  26  6  o 93.103  30.253  11.431    7.7856  11.431    7.7856  0.0000    0.0000  93.103  30.253  ?       ?       0.000000       30.25335 
1 1 1 -2  27  1  o 230.617 20.097  67.079    11.078  51.150    16.406  80.426    15.018  191.789 36.770  249.693 25.260  -57.90358      44.61054 
1 1 1 -2  27  2  o 96.181  28.477  12.361    7.0796  0.0000    0.0000  12.361    7.0796  ?       ?       96.181  28.477  0.000000       28.47686 
1 1 1 -2  27  3  o 278.812 21.087  98.684    14.089  80.934    20.535  114.469   19.365  241.144 36.406  295.512 27.457  -54.36810      45.59898 
1 1 1 -2  27  4  o 152.993 19.199  29.764    6.9358  23.500    10.892  34.036    8.9954  129.246 34.330  161.721 23.746  -32.47505      41.74238 
1 1 1 -2  28  1  o 78.696  30.962  5.7971    8.6257  0.0000    0.0000  5.7971    8.6257  ?       ?       78.696  30.962  0.000000       30.96170 
1 1 1 -1  -31 12 o 186.489 23.910  45.365    10.518  40.575    13.570  52.570    16.645  169.865 34.274  191.549 37.335  -21.68384      50.68119 
1 1 1 -1  -31 13 o 143.549 39.351  30.493    14.042  0.0000    0.0000  30.493    14.042  ?       ?       143.549 39.351  0.000000       39.35128 
1 1 1 -1  -31 14 f 101.651 35.008  13.951    10.406  6.0044    13.333  26.335    16.645  89.049  37.188  131.629 44.294  -42.57962      57.83543 
1 1 1 -1  -31 15 o 133.741 37.053  26.055    12.375  3.9344    15.705  62.291    20.100  90.572  39.165  204.178 42.174  -113.6057      57.55468 
1 1 1 -1  -31 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -30 5  o 75.515  30.719  4.3625    8.7863  -5.2433   14.852  9.5349    10.898  77.494  35.440  91.741  35.157  -14.24717      49.91969 
1 1 1 -1  -30 6  o 104.516 38.604  14.110    12.877  0.0000    0.0000  14.110    12.877  ?       ?       104.516 38.604  0.000000       38.60370 
1 1 1 -1  -30 7  o 190.778 32.966  50.201    14.635  48.025    15.678  64.941    40.800  183.914 36.598  178.418 68.111  5.496643       77.32046 
1 1 1 -1  -30 8  o 181.242 23.314  42.616    9.9653  43.491    12.604  41.156    16.275  179.123 30.220  166.958 40.743  12.16577       50.72740 
1 1 1 -1  -30 9  o 250.558 33.185  85.974    19.581  85.974    19.581  0.0000    0.0000  250.558 33.185  ?       ?       0.000000       33.18529 
1 1 1 -1  -30 10 o 196.566 21.986  49.643    10.255  60.270    13.530  35.297    15.720  213.831 26.796  154.039 41.391  59.79221       49.30773 
1 1 1 -1  -30 11 o 102.843 31.038  14.432    8.3487  12.904    10.804  16.697    13.153  99.846  35.574  110.813 39.275  -10.96693      52.99121 
1 1 1 -1  -30 12 o 172.650 43.721  44.933    18.239  0.0000    0.0000  44.933    18.239  ?       ?       172.650 43.721  0.000000       43.72060 
1 1 1 -1  -30 13 o 134.750 31.425  25.095    10.034  13.494    12.862  43.138    16.041  103.421 38.510  172.317 39.415  -68.89596      55.10534 
1 1 1 -1  -30 14 o 150.896 30.076  31.026    10.572  37.143    13.406  20.967    17.192  162.268 35.233  121.827 44.672  40.44167       56.89453 
1 1 1 -1  -30 15 o 167.223 40.600  41.228    16.224  41.228    16.224  0.0000    0.0000  167.223 40.600  ?       ?       0.000000       40.59998 
1 1 1 -1  -30 16 o 74.963  31.832  2.3896    10.032  -12.1761  12.362  30.479    17.167  62.932  29.910  141.020 44.840  -78.08777      53.90004 
1 1 1 -1  -30 17 o 216.438 22.952  60.566    11.810  59.490    15.465  62.071    18.295  208.532 31.716  208.202 37.788  0.3294525      49.33352 
1 1 1 -1  -30 18 o 143.114 44.621  31.734    17.080  0.0000    0.0000  31.734    17.080  ?       ?       143.114 44.621  0.000000       44.62112 
1 1 1 -1  -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -30 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -29 2  o 151.635 32.133  31.830    11.398  31.830    11.398  0.0000    0.0000  151.635 32.133  ?       ?       0.000000       32.13343 
1 1 1 -1  -29 3  o 130.084 26.813  22.700    8.1406  34.499    10.712  6.5669    12.525  160.063 28.777  88.942  36.487  71.12012       46.47007 
1 1 1 -1  -29 4  o 169.504 28.880  38.572    11.395  28.352    17.982  45.431    14.730  136.920 46.038  180.206 35.120  -43.28604      57.90443 
1 1 1 -1  -29 5  o 136.680 32.134  25.810    10.424  0.0000    0.0000  25.810    10.424  ?       ?       136.680 32.134  0.000000       32.13412 
1 1 1 -1  -29 6  o 112.679 29.955  17.298    8.2880  12.189    10.497  25.753    13.505  98.264  35.060  133.785 39.258  -35.52098      52.63433 
1 1 1 -1  -29 7  o 89.331  29.724  10.227    7.4982  5.5402    9.4643  18.130    12.289  80.481  32.184  114.777 38.047  -34.29561      49.83357 
1 1 1 -1  -29 8  o 135.242 34.201  25.450    11.172  25.450    11.172  0.0000    0.0000  135.242 34.201  ?       ?       0.000000       34.20051 
1 1 1 -1  -29 9  o 111.973 37.154  17.036    11.718  13.178    12.331  52.954    37.627  103.119 37.830  172.295 65.495  -69.17577      75.63556 
1 1 1 -1  -29 10 o 91.844  31.504  10.655    8.4246  9.1767    10.605  13.184    13.870  91.387  34.763  105.096 39.808  -13.70862      52.85053 
1 1 1 -1  -29 11 o 121.154 44.185  19.816    16.785  0.0000    0.0000  19.816    16.785  ?       ?       121.154 44.185  0.000000       44.18543 
1 1 1 -1  -29 12 o 103.292 34.606  14.090    10.161  20.940    13.811  6.0088    15.002  122.303 40.328  94.077  39.378  28.22574       56.36473 
1 1 1 -1  -29 13 o 205.072 22.950  53.879    11.168  48.918    14.692  60.667    17.187  189.496 33.332  210.236 35.099  -20.74002      48.40377 
1 1 1 -1  -29 14 o 93.146  36.688  8.7265    12.123  8.7265    12.123  0.0000    0.0000  93.146  36.688  ?       ?       0.000000       36.68813 
1 1 1 -1  -29 15 o 109.595 37.241  16.155    11.767  20.094    15.285  10.424    18.437  120.581 42.374  106.611 44.057  13.97021       61.12731 
1 1 1 -1  -29 16 o 221.296 24.063  63.121    12.649  60.829    15.274  68.125    22.567  213.237 30.541  214.418 45.029  -1.181366      54.40926 
1 1 1 -1  -29 17 o 120.299 42.143  20.175    15.112  0.0000    0.0000  20.175    15.112  ?       ?       120.299 42.143  0.000000       42.14326 
1 1 1 -1  -29 18 o 136.637 37.296  26.713    12.644  29.599    17.068  23.204    18.824  140.468 44.716  127.475 46.745  12.99351       64.68825 
1 1 1 -1  -29 19 o 144.003 34.829  29.238    11.975  26.992    15.720  32.343    18.484  134.864 42.911  145.117 46.569  -10.25244      63.32508 
1 1 1 -1  -29 20 o 105.721 35.349  15.249    10.603  5.7207    14.541  26.066    15.493  91.538  38.570  132.390 42.649  -40.85149      57.50298 
1 1 1 -1  -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -29 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -28 1  o 136.709 35.528  26.434    11.832  26.434    11.832  0.0000    0.0000  136.709 35.528  ?       ?       0.000000       35.52843 
1 1 1 -1  -28 2  o 146.103 23.378  27.717    7.9682  26.981    10.426  28.750    12.356  140.420 31.528  142.901 35.873  -2.481506      47.75877 
1 1 1 -1  -28 3  o 119.394 24.982  18.818    6.9692  9.5624    10.116  27.179    9.6147  91.429  34.132  142.329 28.967  -50.89940      44.76717 
1 1 1 -1  -28 4  o 286.063 31.836  108.990   21.615  0.0000    0.0000  108.990   21.615  ?       ?       286.063 31.836  0.000000       31.83619 
1 1 1 -1  -28 5  o 244.876 22.087  76.103    12.917  95.154    16.896  49.302    20.039  271.496 26.098  182.453 45.619  89.04250       52.55651 
1 1 1 -1  -28 6  o 79.844  29.104  7.1686    7.2805  8.1358    10.216  6.1705    10.378  88.596  34.017  84.564  33.740  4.031830       47.91161 
1 1 1 -1  -28 7  o 147.506 30.170  29.139    10.381  29.139    10.381  0.0000    0.0000  147.506 30.170  ?       ?       0.000000       30.17032 
1 1 1 -1  -28 8  o 227.700 23.714  66.120    12.845  69.319    17.008  61.873    19.599  228.649 31.659  210.401 40.046  18.24768       51.04870 
1 1 1 -1  -28 9  o 112.563 32.575  17.086    9.3560  15.608    12.091  19.291    14.771  109.651 37.737  120.199 41.693  -10.54749      56.23508 
1 1 1 -1  -28 10 o 121.994 42.445  19.910    15.314  0.0000    0.0000  19.910    15.314  ?       ?       121.994 42.445  0.000000       42.44528 
1 1 1 -1  -28 11 o 106.697 33.770  15.075    9.7472  11.297    12.356  21.300    15.861  100.055 37.644  125.350 43.218  -25.29498      57.31394 
1 1 1 -1  -28 12 o 94.460  34.826  10.220    10.472  16.160    13.168  0.0000    17.271  112.037 39.333  91.733  40.340  20.30354       56.34151 
1 1 1 -1  -28 13 o 103.273 40.666  10.840    14.891  10.840    14.891  0.0000    0.0000  103.273 40.666  ?       ?       0.000000       40.66607 
1 1 1 -1  -28 14 o 254.535 22.691  82.062    13.797  78.661    17.123  88.359    23.298  245.291 29.507  253.041 39.421  -7.749374      49.24093 
1 1 1 -1  -28 15 o 80.789  33.557  3.6962    10.773  11.639    13.740  -8.9781   17.356  102.730 39.448  81.723  37.716  21.00637       54.57669 
1 1 1 -1  -28 16 o 240.938 32.399  77.329    18.369  0.0000    0.0000  77.329    18.369  ?       ?       240.938 32.399  0.000000       32.39928 
1 1 1 -1  -28 17 o 146.753 30.021  28.888    10.277  18.406    13.521  43.231    15.816  116.840 39.915  175.525 38.395  -58.68494      55.38429 
1 1 1 -1  -28 18 o 201.286 30.431  53.918    14.327  49.296    19.299  59.593    21.384  183.333 44.136  201.360 45.109  -18.02676      63.10944 
1 1 1 -1  -28 19 o 111.077 37.491  16.641    11.925  13.075    15.927  21.190    17.988  107.559 42.146  124.456 45.686  -16.89698      62.15660 
1 1 1 -1  -28 20 o 301.505 28.008  119.113   20.154  119.113   20.154  0.0000    0.0000  301.505 28.008  ?       ?       0.000000       28.00775 
1 1 1 -1  -28 21 o 81.047  33.971  3.7674    11.188  9.3599    14.857  -3.5577   17.004  98.654  40.015  85.196  38.553  13.45887       55.56520 
1 1 1 -1  -28 22 o 75.755  32.492  1.7441    10.640  7.8621    13.240  -9.4139   17.880  92.809  37.726  81.041  37.704  11.76807       53.33704 
1 1 1 -1  -28 23 o 169.753 41.085  42.756    16.654  0.0000    0.0000  42.756    16.654  ?       ?       169.753 41.085  0.000000       41.08475 
1 1 1 -1  -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -28 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -27 1  o 327.737 18.317  133.965   14.436  120.628   18.989  152.226   22.219  306.047 25.944  343.101 27.043  -37.05414      37.47567 
1 1 1 -1  -27 2  o 106.666 29.414  15.243    7.8192  14.489    10.879  16.049    11.246  105.480 35.808  109.848 36.397  -4.367699      51.05873 
1 1 1 -1  -27 3  o 109.280 35.407  15.851    10.669  0.0000    0.0000  15.851    10.669  ?       ?       109.280 35.407  0.000000       35.40721 
1 1 1 -1  -27 4  o 105.504 29.510  14.797    7.8094  18.257    10.233  9.9716    12.085  116.251 34.190  96.869  37.046  19.38194       50.41180 
1 1 1 -1  -27 5  o 280.178 22.490  98.905    15.085  83.033    20.039  119.662   22.917  249.917 34.101  302.248 31.885  -52.33090      46.68585 
1 1 1 -1  -27 6  o 177.421 28.684  41.074    11.867  41.074    11.867  0.0000    0.0000  177.421 28.684  ?       ?       0.000000       28.68351 
1 1 1 -1  -27 7  o 207.941 17.497  53.665    8.7024  61.873    11.786  43.826    12.904  221.552 22.339  182.777 30.305  38.77437       37.64848 
1 1 1 -1  -27 8  f 123.212 30.975  20.247    9.2026  15.328    11.691  28.259    14.921  109.575 37.122  142.684 41.090  -33.10831      55.37546 
1 1 1 -1  -27 9  o 118.648 42.722  17.543    15.626  0.0000    0.0000  17.543    15.626  ?       ?       118.648 42.722  0.000000       42.72249 
1 1 1 -1  -27 10 o 256.106 20.337  81.831    12.471  83.153    15.476  79.384    21.062  255.910 25.383  243.550 36.981  12.35962       44.85386 
1 1 1 -1  -27 11 o 53.748  25.624  -11.1391  9.2158  -14.1624  11.529  -5.7881   15.338  59.545  28.462  80.709  36.560  -21.16419      46.33272 
1 1 1 -1  -27 12 o 153.779 39.615  32.653    14.797  32.653    14.797  0.0000    0.0000  153.779 39.615  ?       ?       0.000000       39.61452 
1 1 1 -1  -27 13 o 157.641 28.590  32.463    10.480  30.415    13.270  35.859    17.086  149.253 37.010  159.669 43.259  -10.41576      56.93071 
1 1 1 -1  -27 14 o 175.634 28.499  40.126    11.670  31.941    14.425  55.633    19.856  152.109 39.076  199.824 42.469  -47.71501      57.71101 
1 1 1 -1  -27 15 o 132.779 39.305  24.200    13.488  28.556    19.838  20.456    18.394  142.989 48.356  126.686 46.247  16.30323       66.91109 
1 1 1 -1  -27 16 o 273.406 24.581  94.802    16.052  58.795    27.122  114.216   19.915  196.390 55.018  298.228 27.987  -101.8384      61.72771 
1 1 1 -1  -27 17 o 282.717 20.387  99.928    13.822  103.147   19.210  96.472    19.902  282.714 28.535  271.870 30.868  10.84344       42.03720 
1 1 1 -1  -27 18 o 144.978 34.852  28.721    12.047  37.245    15.661  16.364    18.856  162.910 40.094  118.953 46.071  43.95749       61.07396 
1 1 1 -1  -27 19 f 331.708 31.683  144.593   25.065  144.593   25.065  0.0000    0.0000  331.708 31.683  ?       ?       0.000000       31.68313 
1 1 1 -1  -27 20 o 279.795 22.307  99.068    14.944  119.872   21.716  80.355    20.596  302.413 30.145  242.951 36.218  59.46211       47.12195 
1 1 1 -1  -27 21 o 93.756  34.783  10.168    10.474  -0.9234   13.007  30.628    17.666  79.080  34.883  144.277 45.438  -65.19666      57.28312 
1 1 1 -1  -27 22 o 205.007 51.950  66.024    25.740  0.0000    0.0000  66.024    25.740  ?       ?       205.007 51.950  0.000000       51.95017 
1 1 1 -1  -27 23 o 179.226 28.885  42.895    12.074  37.578    16.643  48.800    17.541  159.129 42.514  183.346 40.692  -24.21747      58.84968 
1 1 1 -1  -27 24 o 115.874 38.940  18.876    12.864  31.890    17.456  3.4049    19.033  144.532 45.116  97.071  42.527  47.46077       61.99988 
1 1 1 -1  -27 25 o 105.782 43.034  12.158    17.245  12.158    17.245  0.0000    0.0000  105.782 43.034  ?       ?       0.000000       43.03447 
1 1 1 -1  -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -26 1  o 404.713 24.475  207.235   23.802  212.523   32.704  201.280   34.709  401.427 34.066  387.087 37.614  14.33911       50.74795 
1 1 1 -1  -26 2  o 184.289 24.700  43.406    10.713  0.0000    0.0000  43.406    10.713  ?       ?       184.289 24.700  0.000000       24.69991 
1 1 1 -1  -26 3  f 297.952 17.543  109.725   12.564  102.501   16.472  119.770   19.425  284.973 24.171  306.887 26.477  -21.91428      35.85066 
1 1 1 -1  -26 4  o 171.212 19.871  36.723    8.0611  32.242    11.131  41.666    11.690  156.526 30.552  179.586 27.865  -23.06059      41.35060 
1 1 1 -1  -26 5  o 180.276 33.279  42.966    13.951  42.966    13.951  0.0000    0.0000  180.276 33.279  ?       ?       0.000000       33.27903 
1 1 1 -1  -26 6  o 276.486 18.301  94.500    12.147  88.771    15.376  104.011   19.812  265.591 24.248  285.144 29.191  -19.55301      37.94821 
1 1 1 -1  -26 7  o 353.392 18.892  154.277   16.060  168.152   22.474  139.799   22.957  365.545 25.629  331.260 28.998  34.28497       38.70044 
1 1 1 -1  -26 8  o 151.773 36.915  31.037    13.394  0.0000    0.0000  31.037    13.394  ?       ?       151.773 36.915  0.000000       36.91478 
1 1 1 -1  -26 9  o 182.738 22.441  42.008    9.6929  43.329    11.804  39.274    16.985  183.873 27.428  169.174 41.825  14.69850       50.01645 
1 1 1 -1  -26 10 o 323.036 19.635  129.111   15.241  120.471   19.032  144.553   25.445  309.319 25.718  335.488 31.795  -26.16916      40.89462 
1 1 1 -1  -26 11 o 209.739 26.341  55.900    13.045  56.056    16.084  55.600    22.300  207.078 33.300  199.259 47.103  7.818771       57.68576 
1 1 1 -1  -26 12 o 114.653 38.653  16.604    12.675  25.477    14.307  -15.7682  27.327  137.334 40.436  100.935 46.842  36.39907       61.88030 
1 1 1 -1  -26 13 o 360.773 22.056  161.987   19.119  150.844   24.281  180.166   31.014  344.042 29.518  372.416 34.901  -28.37415      45.70997 
1 1 1 -1  -26 14 o 247.452 25.020  77.264    14.742  76.324    19.721  78.455    22.195  241.198 34.878  242.102 39.321  -0.9041290     52.56094 
1 1 1 -1  -26 15 o 312.117 29.465  124.522   21.940  80.388    30.447  172.193   31.644  234.503 54.775  362.172 36.696  -127.6692      65.93084 
1 1 1 -1  -26 16 o 140.914 31.581  26.307    10.477  15.203    14.966  36.981    14.673  113.723 41.684  165.207 37.631  -51.48450      56.15741 
1 1 1 -1  -26 17 o 218.729 24.440  60.572    12.685  50.887    19.047  68.292    17.006  191.792 42.276  229.030 31.597  -37.23749      52.77891 
1 1 1 -1  -26 18 o 99.367  39.796  8.4191    14.493  8.4191    14.493  0.0000    0.0000  99.367  39.796  ?       ?       0.000000       39.79565 
1 1 1 -1  -26 19 o 179.102 28.195  41.657    11.789  43.231    14.909  39.032    19.256  178.966 35.758  164.949 46.412  14.01665       58.58924 
1 1 1 -1  -26 20 o 62.683  28.950  -6.8896   10.253  -1.3657   13.467  -14.5072  15.814  80.659  35.540  72.836  34.383  7.822922       49.44971 
1 1 1 -1  -26 21 o 132.998 46.446  24.301    18.346  0.0000    0.0000  24.301    18.346  ?       ?       132.998 46.446  0.000000       46.44619 
1 1 1 -1  -26 22 o 334.018 19.905  139.559   15.979  156.171   21.821  120.352   23.463  349.126 26.077  301.261 32.788  47.86481       41.89334 
1 1 1 -1  -26 23 f 159.303 31.059  34.167    11.516  35.736    16.366  32.629    16.207  156.958 42.258  149.808 42.725  7.149948       60.09314 
1 1 1 -1  -26 24 o 118.532 52.341  7.8547    29.359  7.8547    29.359  0.0000    0.0000  118.532 52.341  ?       ?       0.000000       52.34053 
1 1 1 -1  -26 25 o 147.413 28.574  29.244    9.8019  47.049    16.212  18.985    12.306  181.497 38.209  116.350 38.051  65.14709       53.92353 
1 1 1 -1  -26 26 o 141.640 36.123  28.755    12.389  35.537    16.866  20.807    18.259  152.815 43.586  121.701 45.767  31.11355       63.20106 
1 1 1 -1  -26 27 o 187.414 49.738  57.035    22.875  0.0000    0.0000  57.035    22.875  ?       ?       187.414 49.738  0.000000       49.73777 
1 1 1 -1  -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -26 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -25 1  o 80.266  28.184  7.3899    6.7614  0.0000    0.0000  7.3899    6.7614  ?       ?       80.266  28.184  0.000000       28.18437 
1 1 1 -1  -25 2  o 59.581  22.286  3.3997    4.3172  2.7145    5.9375  4.1682    6.2884  63.644  25.478  69.094  26.647  -5.449886      36.86668 
1 1 1 -1  -25 3  o 115.653 22.030  17.088    5.9265  17.244    7.8545  16.883    9.0307  114.794 28.479  113.395 31.740  1.398201       42.64370 
1 1 1 -1  -25 4  o 264.061 29.562  88.995    18.523  88.995    18.523  0.0000    0.0000  264.061 29.562  ?       ?       0.000000       29.56220 
1 1 1 -1  -25 5  o 154.802 20.178  29.994    7.3617  25.310    9.7737  36.136    11.192  139.195 29.971  167.441 28.719  -28.24583      41.51000 
1 1 1 -1  -25 6  f 277.298 19.505  95.018    12.975  86.886    16.020  110.522   22.120  262.925 25.560  293.887 31.676  -30.96243      40.70295 
1 1 1 -1  -25 7  o 278.378 35.080  100.369   23.054  0.0000    0.0000  100.369   23.054  ?       ?       278.378 35.080  0.000000       35.08033 
1 1 1 -1  -25 8  f 447.465 21.431  247.485   23.084  227.036   31.597  270.896   33.808  423.068 31.154  462.805 30.427  -39.73734      43.54691 
1 1 1 -1  -25 9  o 331.506 17.678  134.956   14.097  122.112   16.936  163.925   25.435  313.617 22.519  360.204 29.507  -46.58691      37.11800 
1 1 1 -1  -25 10 o 392.156 19.855  189.477   18.736  170.260   23.876  220.277   30.227  368.500 27.026  417.515 30.192  -49.01465      40.52107 
1 1 1 -1  -25 11 o 146.764 40.016  28.865    14.566  28.865    14.566  0.0000    0.0000  146.764 40.016  ?       ?       0.000000       40.01589 
1 1 1 -1  -25 12 o 429.215 27.374  230.973   28.218  236.277   38.072  224.508   42.034  427.500 37.260  412.336 42.849  15.16422       56.78375 
1 1 1 -1  -25 13 o 228.095 26.112  65.583    14.121  60.692    19.098  71.481    20.973  214.281 38.323  232.777 38.676  -18.49561      54.44735 
1 1 1 -1  -25 14 o 468.861 37.745  285.144   42.365  0.0000    0.0000  285.144   42.365  ?       ?       468.861 37.745  0.000000       37.74528 
1 1 1 -1  -25 15 o 493.530 21.903  301.638   26.032  292.957   32.165  318.120   44.319  482.722 27.717  495.219 37.344  -12.49719      46.50575 
1 1 1 -1  -25 16 o 204.323 22.481  52.289    10.907  45.816    14.733  60.138    16.223  186.888 33.901  215.501 32.166  -28.61336      46.73245 
1 1 1 -1  -25 17 f 253.314 36.262  84.259    21.545  84.259    21.545  0.0000    0.0000  253.314 36.262  ?       ?       0.000000       36.26195 
1 1 1 -1  -25 18 o 107.688 37.446  14.133    11.918  26.382    16.564  0.9864    17.160  139.595 44.002  94.619  40.928  44.97572       60.09383 
1 1 1 -1  -25 19 f 160.145 29.609  33.451    11.026  21.213    13.370  59.474    19.496  126.210 39.498  209.542 39.997  -83.33186      56.21254 
1 1 1 -1  -25 20 o 137.766 41.541  25.979    14.960  0.0000    0.0000  25.979    14.960  ?       ?       137.766 41.541  0.000000       41.54092 
1 1 1 -1  -25 21 o 155.760 32.966  32.410    12.009  20.348    15.336  51.532    19.310  124.429 42.510  192.164 42.728  -67.73448      60.27312 
1 1 1 -1  -25 22 o 185.950 27.618  44.814    12.022  41.615    17.818  47.488    16.289  171.424 43.105  186.544 37.471  -15.11974      57.11448 
1 1 1 -1  -25 23 o 177.422 30.535  41.656    12.608  30.057    18.549  51.615    17.188  144.695 46.672  193.602 38.132  -48.90718      60.26821 
1 1 1 -1  -25 24 o 172.992 43.522  43.332    18.158  43.332    18.158  0.0000    0.0000  172.992 43.522  ?       ?       0.000000       43.52208 
1 1 1 -1  -25 25 o 249.104 29.787  81.917    17.559  83.499    18.210  60.970    66.266  250.870 30.705  176.802 78.325  74.06865       84.12894 
1 1 1 -1  -25 26 o 189.926 29.602  48.240    13.131  45.834    17.985  50.987    19.216  176.179 42.729  185.371 43.662  -9.192200      61.09131 
1 1 1 -1  -25 27 o 175.810 44.633  47.114    18.975  39.307    34.157  50.599    22.821  151.530 60.953  176.707 50.795  -25.17700      79.34335 
1 1 1 -1  -25 28 o 262.612 23.785  89.478    14.916  66.085    20.489  115.860   21.758  210.969 41.706  291.926 31.364  -80.95686      52.18337 
1 1 1 -1  -25 29 o 168.175 34.416  40.334    13.502  42.886    16.810  35.694    22.667  167.559 41.718  145.127 51.546  22.43169       66.31234 
1 1 1 -1  -25 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -24 1  o 176.041 13.325  37.957    5.6210  40.306    7.0842  33.965    9.2357  180.781 16.410  163.757 24.079  17.02420       29.13955 
1 1 1 -1  -24 2  o 110.660 20.675  15.547    5.3205  7.9135    7.1852  24.812    7.9163  83.249  29.067  139.516 24.390  -56.26779      37.94445 
1 1 1 -1  -24 3  o 316.724 22.694  124.519   17.238  124.519   17.238  0.0000    0.0000  316.724 22.694  ?       ?       0.000000       22.69428 
1 1 1 -1  -24 4  o 371.144 17.617  168.865   15.740  157.793   21.240  182.353   23.443  356.037 24.867  382.553 25.529  -26.51593      35.63810 
1 1 1 -1  -24 5  o 199.492 13.859  48.645    6.6334  54.213    8.9572  41.883    9.8713  209.828 17.851  183.003 22.838  26.82539       28.98719 
1 1 1 -1  -24 6  o 467.708 39.225  281.615   43.884  0.0000    0.0000  281.615   43.884  ?       ?       467.708 39.225  0.000000       39.22525 
1 1 1 -1  -24 7  o 293.814 20.627  106.391   14.539  97.708    19.672  116.842   21.582  278.435 29.724  304.733 29.713  -26.29776      42.02777 
1 1 1 -1  -24 8  o 627.319 24.266  486.148   36.681  447.482   54.859  517.416   49.331  591.555 38.623  641.898 31.933  -50.34253      50.11491 
1 1 1 -1  -24 9  o 353.821 16.713  153.001   14.236  140.778   18.761  169.593   21.858  337.434 23.170  369.958 24.612  -32.52420      33.80264 
1 1 1 -1  -24 10 o 413.427 27.641  212.952   27.431  212.952   27.431  0.0000    0.0000  413.427 27.641  ?       ?       0.000000       27.64149 
1 1 1 -1  -24 11 o 320.279 23.944  127.087   18.380  125.073   24.518  129.671   27.772  314.243 32.800  318.126 36.840  -3.882813      49.32596 
1 1 1 -1  -24 12 o 536.341 31.516  361.147   40.629  371.769   55.727  349.095   59.362  535.055 43.516  514.184 48.389  20.87085       65.07759 
1 1 1 -1  -24 13 o 393.153 40.601  199.908   37.984  0.0000    0.0000  199.908   37.984  ?       ?       393.153 40.601  0.000000       40.60131 
1 1 1 -1  -24 14 o 549.232 23.818  372.844   31.506  345.650   39.571  419.935   52.073  524.280 31.407  572.965 37.857  -48.68463      49.18922 
1 1 1 -1  -24 15 o 374.729 20.629  172.918   18.591  173.251   22.554  172.213   32.834  373.305 25.173  365.722 37.728  7.583466       45.35479 
1 1 1 -1  -24 16 o 569.289 31.035  408.237   42.493  408.237   42.493  0.0000    0.0000  569.289 31.035  ?       ?       0.000000       31.03498 
1 1 1 -1  -24 17 o 142.711 31.463  26.588    10.548  31.032    14.839  22.050    14.996  152.206 39.903  130.480 41.952  21.72684       57.89864 
1 1 1 -1  -24 18 o 247.757 26.506  77.360    15.608  61.010    20.603  99.385    23.912  213.274 41.508  276.204 36.773  -62.92979      55.45381 
1 1 1 -1  -24 19 o 243.722 41.813  79.718    23.717  0.0000    0.0000  79.718    23.717  ?       ?       243.722 41.813  0.000000       41.81257 
1 1 1 -1  -24 20 o 85.597  34.329  5.3857    10.801  8.4130    16.208  2.9676    14.486  103.729 41.895  90.953  38.419  12.77570       56.84348 
1 1 1 -1  -24 21 o 100.272 36.133  11.597    11.180  10.447    15.052  13.012    16.698  104.717 40.989  112.227 43.384  -7.510048      59.68492 
1 1 1 -1  -24 22 o 173.646 29.361  39.248    11.871  40.037    14.850  37.849    19.758  172.158 36.841  163.163 47.373  8.995529       60.01225 
1 1 1 -1  -24 23 o 205.810 33.048  55.979    15.865  55.979    15.865  0.0000    0.0000  205.810 33.048  ?       ?       0.000000       33.04836 
1 1 1 -1  -24 24 o 166.090 27.679  35.968    10.708  52.158    13.867  12.052    16.854  199.697 29.663  109.195 43.180  90.50171       52.38748 
1 1 1 -1  -24 25 o 503.250 24.638  321.517   29.843  329.552   40.415  311.882   44.254  498.973 33.748  478.988 38.596  19.98486       51.26955 
1 1 1 -1  -24 26 o 149.279 45.534  32.935    17.903  0.0000    0.0000  32.935    17.903  ?       ?       149.279 45.534  0.000000       45.53389 
1 1 1 -1  -24 27 o 234.076 29.337  72.646    16.216  36.890    20.932  126.308   25.643  153.994 49.570  303.371 35.695  -149.3764      61.08469 
1 1 1 -1  -24 28 o 133.681 36.278  25.610    12.005  17.544    16.126  35.635    17.979  114.508 43.022  152.023 45.472  -37.51467      62.59874 
1 1 1 -1  -24 29 o 103.479 38.938  13.736    13.220  13.736    13.220  0.0000    0.0000  103.479 38.938  ?       ?       0.000000       38.93762 
1 1 1 -1  -24 30 o 123.160 35.379  22.060    11.074  22.021    13.060  22.159    20.890  121.715 39.153  122.708 48.212  -0.9930038     62.10753 
1 1 1 -1  -24 31 o 82.216  33.559  6.1961    10.529  0.1417    13.590  15.289    16.655  79.249  35.269  107.360 42.773  -28.11104      55.43791 
1 1 1 -1  -24 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -23 1  o 395.233 22.610  193.067   21.484  194.459   29.693  191.537   31.124  392.357 31.614  388.319 33.527  4.038208       46.08143 
1 1 1 -1  -23 2  o 377.199 31.152  179.110   28.115  179.110   28.115  0.0000    0.0000  377.199 31.152  ?       ?       0.000000       31.15160 
1 1 1 -1  -23 3  o 245.380 14.314  73.455    8.4431  82.611    10.742  58.657    13.656  259.683 17.232  216.195 26.733  43.48836       31.80589 
1 1 1 -1  -23 4  o 236.379 14.962  68.222    8.4944  69.010    11.054  67.085    13.274  236.816 19.507  232.333 24.011  4.483261       30.93657 
1 1 1 -1  -23 5  o 349.041 24.531  150.615   20.540  0.0000    0.0000  150.615   20.540  ?       ?       349.041 24.531  0.000000       24.53134 
1 1 1 -1  -23 6  o 290.204 24.226  104.203   16.819  119.670   28.463  95.906    20.847  305.332 39.541  275.864 31.889  29.46765       50.79719 
1 1 1 -1  -23 7  o 254.244 20.479  79.516    12.464  84.405    17.177  74.079    18.114  260.012 27.794  242.168 31.746  17.84407       42.19403 
1 1 1 -1  -23 8  o 384.799 17.085  180.647   15.832  170.399   24.130  188.393   20.979  370.716 27.150  391.545 22.285  -20.82974      35.12451 
1 1 1 -1  -23 9  o 299.589 20.476  110.179   14.721  110.179   14.721  0.0000    0.0000  299.589 20.476  ?       ?       0.000000       20.47586 
1 1 1 -1  -23 10 o 641.348 26.558  507.672   41.032  490.306   56.318  527.321   59.905  623.451 37.591  645.884 38.593  -22.43292      53.87528 
1 1 1 -1  -23 11 f 279.451 21.357  96.077    14.299  90.789    17.744  105.873   24.150  269.892 27.622  288.932 35.357  -19.04037      44.86691 
1 1 1 -1  -23 12 f 225.409 40.764  66.091    21.367  0.0000    0.0000  66.091    21.367  ?       ?       225.409 40.764  0.000000       40.76425 
1 1 1 -1  -23 13 o 233.666 25.693  68.010    14.255  73.847    19.102  60.674    21.416  241.043 33.748  214.897 42.783  26.14586       54.49173 
1 1 1 -1  -23 14 o 545.534 30.427  370.918   39.916  315.780   54.384  435.304   58.769  493.187 46.214  583.006 42.036  -89.81891      62.47157 
1 1 1 -1  -23 15 o 175.280 38.516  40.276    15.853  40.276    15.853  0.0000    0.0000  175.280 38.516  ?       ?       0.000000       38.51559 
1 1 1 -1  -23 16 o 564.187 21.814  391.154   29.656  375.286   40.273  409.951   43.834  547.965 30.564  571.937 31.871  -23.97144      44.15809 
1 1 1 -1  -23 17 o 167.471 25.697  35.413    10.058  22.516    13.205  53.236    15.523  131.582 38.875  203.800 32.652  -72.21803      50.76851 
1 1 1 -1  -23 18 o 636.395 44.877  529.605   68.507  0.0000    0.0000  529.605   68.507  ?       ?       636.395 44.877  0.000000       44.87679 
1 1 1 -1  -23 19 o 458.730 33.078  266.976   36.388  235.527   70.140  278.557   42.564  392.355 76.797  464.874 38.264  -72.51901      85.80119 
1 1 1 -1  -23 20 o 411.464 20.393  208.776   20.195  206.899   26.661  211.303   30.932  406.217 27.345  407.987 31.652  -1.770599      41.82784 
1 1 1 -1  -23 21 o 195.006 27.166  48.418    12.443  38.291    15.425  67.282    21.053  168.826 38.678  224.350 40.354  -55.52487      55.89601 
1 1 1 -1  -23 22 o 264.978 31.226  90.369    19.593  90.369    19.593  0.0000    0.0000  264.978 31.226  ?       ?       0.000000       31.22602 
1 1 1 -1  -23 23 o 241.104 24.799  73.457    14.229  127.684   23.155  40.552    18.037  315.032 30.839  170.571 43.631  144.4612       53.42937 
1 1 1 -1  -23 24 o 294.762 24.975  109.865   17.605  86.797    22.104  149.889   29.116  254.994 36.983  336.538 36.416  -81.54440      51.90257 
1 1 1 -1  -23 25 o 255.340 35.013  86.805    21.016  0.0000    0.0000  86.805    21.016  ?       ?       255.340 35.013  0.000000       35.01287 
1 1 1 -1  -23 26 o 184.193 25.428  43.750    11.006  33.837    13.958  60.044    17.896  156.071 37.512  209.837 36.658  -53.76619      52.44957 
1 1 1 -1  -23 27 f 236.365 25.718  72.094    14.440  54.343    17.296  112.922   26.231  197.814 37.590  285.453 39.089  -87.63962      54.23082 
1 1 1 -1  -23 28 o 236.253 30.226  74.377    16.846  74.377    16.846  0.0000    0.0000  236.253 30.226  ?       ?       0.000000       30.22643 
1 1 1 -1  -23 29 o 169.118 28.743  38.482    11.316  43.519    13.244  24.866    21.778  177.998 31.997  130.152 49.742  47.84555       59.14459 
1 1 1 -1  -23 30 o 267.113 24.287  92.957    15.491  86.720    18.261  108.964   29.255  252.715 30.550  264.667 47.531  -11.95213      56.50225 
1 1 1 -1  -23 31 o 212.427 39.739  67.037    19.631  0.0000    0.0000  67.037    19.631  ?       ?       212.427 39.739  0.000000       39.73858 
1 1 1 -1  -23 32 o 123.118 35.658  22.559    11.206  25.709    14.632  18.088    17.430  127.910 41.467  112.271 44.060  15.63889       60.50453 
1 1 1 -1  -23 33 o 100.872 37.717  14.064    12.363  1.5272    16.258  31.252    19.037  86.070  38.422  135.359 47.310  -49.28947      60.94677 
1 1 1 -1  -22 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -22 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -22 3  o 69.902  22.890  5.7608    4.4526  4.2725    5.5446  8.4636    7.4719  67.566  25.260  86.279  29.666  -18.71294      38.96343 
1 1 1 -1  -22 4  o 172.427 29.279  37.657    11.753  0.0000    0.0000  37.657    11.753  ?       ?       172.427 29.279  0.000000       29.27882 
1 1 1 -1  -22 5  o 231.317 22.630  66.031    12.476  66.767    20.944  65.626    15.533  227.793 39.515  229.098 28.713  -1.305405      48.84572 
1 1 1 -1  -22 6  o 211.911 20.596  55.269    10.404  68.225    14.546  41.695    14.889  234.402 26.148  180.192 35.488  54.21063       44.08091 
1 1 1 -1  -22 7  o 298.706 21.022  109.357   15.063  122.681   20.856  94.829    21.779  314.780 27.727  274.770 33.524  40.01010       43.50505 
1 1 1 -1  -22 8  o 389.457 26.039  186.775   24.342  186.775   24.342  0.0000    0.0000  389.457 26.039  ?       ?       0.000000       26.03859 
1 1 1 -1  -22 9  o 304.099 14.939  112.472   10.934  109.968   14.677  115.596   16.391  299.712 20.405  306.919 22.273  -7.206207      30.20655 
1 1 1 -1  -22 10 o 610.446 25.307  457.246   37.215  463.852   50.996  449.720   54.433  610.506 34.743  599.456 37.804  11.04974       51.34419 
1 1 1 -1  -22 11 o 107.497 35.833  13.699    10.896  0.0000    0.0000  13.699    10.896  ?       ?       107.497 35.833  0.000000       35.83297 
1 1 1 -1  -22 12 o 515.676 22.492  325.475   27.934  324.611   37.892  326.503   41.342  511.931 30.802  512.189 33.619  -0.2578430     45.59599 
1 1 1 -1  -22 13 o 519.098 24.717  330.888   30.887  330.064   38.745  332.324   51.159  515.845 31.258  512.326 41.723  3.519531       52.13280 
1 1 1 -1  -22 14 o 355.822 27.134  156.576   23.133  156.576   23.133  0.0000    0.0000  355.822 27.134  ?       ?       0.000000       27.13369 
1 1 1 -1  -22 15 o 143.682 36.486  26.788    12.678  24.499    13.122  58.863    49.125  137.620 38.165  211.420 75.797  -73.80003      84.86274 
1 1 1 -1  -22 16 o 238.599 24.958  70.671    14.164  53.793    17.805  99.770    23.378  204.137 37.509  280.539 35.297  -76.40187      51.50480 
1 1 1 -1  -22 17 o 256.249 25.085  81.520    15.320  87.295    27.314  78.869    18.505  257.668 45.575  250.094 31.335  7.573776       55.30743 
1 1 1 -1  -22 18 o 347.336 29.385  150.758   24.409  0.0000    0.0000  150.758   24.409  ?       ?       347.336 29.385  0.000000       29.38452 
1 1 1 -1  -22 19 o 290.255 25.308  104.747   17.557  104.660   24.238  104.843   25.466  286.045 35.886  285.402 37.895  0.6425781      52.19020 
1 1 1 -1  -22 20 o 220.526 23.366  60.568    12.251  55.201    17.133  66.183    17.525  206.280 35.695  227.401 32.874  -21.12152      48.52668 
1 1 1 -1  -22 21 o 174.260 36.618  40.010    14.915  40.010    14.915  0.0000    0.0000  174.260 36.618  ?       ?       0.000000       36.61798 
1 1 1 -1  -22 22 o 383.510 20.370  181.518   18.793  232.477   22.827  74.340    33.105  433.430 21.885  225.508 59.829  207.9224       63.70589 
1 1 1 -1  -22 23 o 92.148  34.373  8.8350    10.256  -2.6432   13.365  25.271    15.993  79.622  35.229  137.389 43.228  -57.76728      55.76556 
1 1 1 -1  -22 24 o 123.902 46.886  17.628    19.230  0.0000    0.0000  17.628    19.230  ?       ?       123.902 46.886  0.000000       46.88575 
1 1 1 -1  -22 25 o 375.397 21.370  175.661   19.288  140.023   25.979  219.433   28.792  327.683 33.301  414.387 28.962  -86.70370      44.13302 
1 1 1 -1  -22 26 o 229.441 23.425  66.643    12.794  69.409    15.129  59.703    23.968  232.211 27.522  201.869 49.552  30.34218       56.68172 
1 1 1 -1  -22 27 o 97.281  38.592  8.9410    13.502  8.9410    13.502  0.0000    0.0000  97.281  38.592  ?       ?       0.000000       38.59170 
1 1 1 -1  -22 28 o 211.049 26.269  57.804    13.096  63.971    18.372  51.433    18.673  215.580 36.607  189.192 41.979  26.38800       55.69814 
1 1 1 -1  -22 29 o 127.662 36.213  23.049    11.675  8.6251    14.866  46.258    18.857  97.587  39.860  175.721 44.431  -78.13423      59.69054 
1 1 1 -1  -22 30 o 81.721  37.549  -5.9985   16.937  0.0000    0.0000  -5.9985   16.937  ?       ?       81.721  37.549  0.000000       37.54861 
1 1 1 -1  -22 31 o 123.683 33.927  21.898    10.434  23.907    15.163  20.092    14.380  125.930 42.275  117.458 41.113  8.471863       58.96973 
1 1 1 -1  -22 32 o 108.226 35.314  16.863    10.603  34.654    16.122  3.3032    14.074  148.151 42.727  85.015  36.918  63.13542       56.46735 
1 1 1 -1  -22 33 o 125.853 37.828  24.195    12.420  27.099    17.032  20.897    18.149  128.768 44.765  116.869 45.216  11.89837       63.62745 
1 1 1 -1  -21 1  o 566.220 34.527  399.908   46.974  398.726   56.619  402.517   84.144  561.023 42.109  546.592 65.038  14.43115       77.48019 
1 1 1 -1  -21 2  o 975.177 43.760  1201.04   102.762 1158.92   131.488 1267.14   164.718 942.235 58.085  967.765 70.994  -25.53021      91.72834 
1 1 1 -1  -21 3  o 436.017 28.109  234.347   29.431  211.381   48.921  247.375   36.845  404.407 51.257  445.720 34.509  -41.31320      61.79085 
1 1 1 -1  -21 4  o 496.558 56.062  320.029   66.034  0.0000    0.0000  320.029   66.034  ?       ?       496.558 56.062  0.000000       56.06165 
1 1 1 -1  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -21 7  o 98.860  34.333  10.913    10.017  10.913    10.017  0.0000    0.0000  98.860  34.333  ?       ?       0.000000       34.33289 
1 1 1 -1  -21 8  o 131.578 22.177  21.651    6.7946  26.727    10.437  17.918    8.9515  144.882 30.788  118.612 30.941  26.27011       43.64921 
1 1 1 -1  -21 9  o 347.644 18.328  147.194   15.328  142.120   20.307  153.913   23.368  340.302 24.889  353.566 27.594  -13.26385      37.16065 
1 1 1 -1  -21 10 o 132.304 35.523  22.366    11.584  0.0000    0.0000  22.366    11.584  ?       ?       132.304 35.523  0.000000       35.52273 
1 1 1 -1  -21 11 o 389.303 18.741  184.578   17.563  181.997   23.200  188.042   26.879  385.223 25.082  390.657 28.700  -5.434052      38.11525 
1 1 1 -1  -21 12 o 198.624 19.683  48.437    9.3147  47.224    11.996  50.280    14.783  194.839 26.162  199.858 31.694  -5.019058      41.09677 
1 1 1 -1  -21 13 o 481.157 21.662  282.625   25.099  267.421   33.577  301.878   37.785  465.603 30.031  494.160 31.841  -28.55701      43.76912 
1 1 1 -1  -21 14 o 608.946 36.151  461.209   52.908  461.209   52.908  0.0000    0.0000  608.946 36.151  ?       ?       0.000000       36.15088 
1 1 1 -1  -21 15 o 329.627 18.519  132.546   14.678  128.672   18.795  138.603   23.499  323.547 24.238  334.497 29.398  -10.94919      38.10143 
1 1 1 -1  -21 16 o 432.502 21.649  228.820   22.533  197.255   29.502  273.021   34.911  398.713 30.889  469.401 30.979  -70.68832      43.74744 
1 1 1 -1  -21 17 o 323.145 28.424  129.537   21.949  0.0000    0.0000  129.537   21.949  ?       ?       323.145 28.424  0.000000       28.42356 
1 1 1 -1  -21 18 o 555.509 21.908  377.976   29.324  352.389   40.124  407.310   42.962  532.312 31.361  572.496 31.201  -40.18451      44.23859 
1 1 1 -1  -21 19 o 653.870 29.397  530.536   46.288  507.261   62.772  558.273   68.527  630.953 41.438  660.529 43.209  -29.57623      59.86802 
1 1 1 -1  -21 20 o 148.361 38.457  28.892    13.887  28.892    13.887  0.0000    0.0000  148.361 38.457  ?       ?       0.000000       38.45695 
1 1 1 -1  -21 21 o 260.734 20.089  83.741    12.548  118.431   18.380  53.459    17.173  308.829 24.862  202.930 36.389  105.8998       44.07083 
1 1 1 -1  -21 22 o 435.085 25.086  235.051   26.238  240.012   31.890  224.656   46.164  436.835 30.429  411.132 47.375  25.70386       56.30549 
1 1 1 -1  -21 23 o 150.229 43.920  30.414    16.930  0.0000    0.0000  30.414    16.930  ?       ?       150.229 43.920  0.000000       43.91996 
1 1 1 -1  -21 24 o 294.304 22.627  107.906   15.953  112.632   19.174  97.275    28.759  298.854 26.861  266.764 46.335  32.09073       53.55770 
1 1 1 -1  -21 25 o 304.948 24.055  116.709   17.567  110.728   25.881  121.819   23.921  289.019 38.011  306.707 32.815  -17.68805      50.21618 
1 1 1 -1  -21 26 o 286.290 25.132  103.687   17.194  85.137    21.505  136.560   28.628  253.097 36.226  320.232 37.754  -67.13466      52.32307 
1 1 1 -1  -21 27 f 157.009 43.234  34.965    16.906  34.965    16.906  0.0000    0.0000  157.009 43.234  ?       ?       0.000000       43.23393 
1 1 1 -1  -21 28 o 148.554 30.301  29.490    10.499  34.998    15.996  25.321    13.915  156.603 41.606  134.328 39.962  22.27484       57.68951 
1 1 1 -1  -21 29 o 285.600 29.605  107.303   20.117  121.404   28.554  93.406    28.347  293.033 41.524  249.828 48.749  43.20490       64.03683 
1 1 1 -1  -21 30 o 118.224 54.043  2.1630    34.487  -24.4136  38.438  111.878   78.099  106.893 51.326  195.164 85.804  -88.27128      99.98340 
1 1 1 -1  -21 31 o 77.195  32.106  3.8934    9.8790  18.884    15.483  -6.4000   12.830  115.876 42.410  70.253  32.424  45.62245       53.38456 
1 1 1 -1  -21 32 o 90.593  35.288  9.3365    11.112  6.6529    16.401  11.613    15.107  94.814  40.495  100.703 40.526  -5.888863      57.29057 
1 1 1 -1  -21 33 o 79.456  35.074  1.1296    13.174  1.1296    13.174  0.0000    0.0000  79.456  35.074  ?       ?       0.000000       35.07398 
1 1 1 -1  -21 34 o 94.872  35.197  12.091    10.725  11.380    13.587  13.266    17.470  96.356  38.551  103.570 42.851  -7.213608      57.64037 
1 1 1 -1  -20 1  o 194.113 15.353  45.973    7.1364  47.576    8.9514  43.176    11.822  196.936 19.065  185.939 27.134  10.99692       33.16265 
1 1 1 -1  -20 2  o 248.478 17.910  75.346    10.672  65.219    14.393  87.712    15.905  229.524 26.457  266.923 24.970  -37.39845      36.38000 
1 1 1 -1  -20 3  o 230.508 27.910  65.913    15.216  0.0000    0.0000  65.913    15.216  ?       ?       230.508 27.910  0.000000       27.91040 
1 1 1 -1  -20 4  o 346.109 16.664  145.609   13.884  158.876   20.035  133.352   19.257  360.448 23.146  329.862 24.353  30.58612       33.59726 
1 1 1 -1  -20 5  o 323.392 21.362  127.726   16.585  151.256   23.154  102.935   23.767  350.769 27.563  287.165 35.003  63.60455       44.55275 
1 1 1 -1  -20 6  o 511.345 38.779  324.948   47.516  324.948   47.516  0.0000    0.0000  511.345 38.779  ?       ?       0.000000       38.77892 
1 1 1 -1  -20 7  o 513.771 26.903  323.139   33.253  349.788   46.409  295.021   47.670  531.587 36.381  486.349 40.980  45.23822       54.79889 
1 1 1 -1  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -20 10 o 118.816 28.153  17.939    7.9511  15.251    11.224  20.647    11.265  112.603 36.303  127.585 35.354  -14.98188      50.67322 
1 1 1 -1  -20 11 o 867.796 43.493  938.984   90.830  886.710   127.436 992.961   129.496 827.852 64.264  878.776 61.425  -50.92352      88.89818 
1 1 1 -1  -20 12 o 555.402 25.112  376.985   33.585  332.719   53.044  406.607   43.391  515.558 43.008  574.905 31.382  -59.34686      53.23973 
1 1 1 -1  -20 13 o 456.614 36.150  258.762   39.526  258.762   39.526  0.0000    0.0000  456.614 36.150  ?       ?       0.000000       36.15002 
1 1 1 -1  -20 14 o 267.976 19.131  87.679    12.296  97.212    19.119  80.955    16.057  280.365 28.648  256.106 26.344  24.25934       38.91952 
1 1 1 -1  -20 15 o 224.249 19.530  61.582    10.468  46.914    15.460  74.001    14.225  192.284 34.573  245.091 24.362  -52.80717      42.29473 
1 1 1 -1  -20 16 o 405.047 38.279  205.334   36.988  0.0000    0.0000  205.334   36.988  ?       ?       405.047 38.279  0.000000       38.27909 
1 1 1 -1  -20 17 o 325.849 22.059  130.043   17.251  116.065   22.016  152.274   27.764  305.779 30.217  349.682 33.289  -43.90268      44.95820 
1 1 1 -1  -20 18 o 725.097 29.013  647.755   50.686  657.292   71.606  638.179   71.756  723.082 41.189  711.947 41.933  11.13483       58.77876 
1 1 1 -1  -20 19 o 98.454  40.465  4.7270    15.442  4.7270    15.442  0.0000    0.0000  98.454  40.465  ?       ?       0.000000       40.46542 
1 1 1 -1  -20 20 o 203.915 27.863  52.164    13.359  69.023    19.161  36.221    18.634  232.784 35.193  165.726 45.291  67.05873       57.35686 
1 1 1 -1  -20 21 o 517.683 24.980  330.584   31.128  354.370   43.608  305.874   44.447  531.140 34.189  491.201 37.770  39.93985       50.94579 
1 1 1 -1  -20 22 o 135.883 48.414  21.900    20.010  0.0000    0.0000  21.900    20.010  ?       ?       135.883 48.414  0.000000       48.41356 
1 1 1 -1  -20 23 o 416.431 26.115  215.752   26.123  186.209   42.354  233.890   33.186  373.857 48.034  430.397 32.171  -56.54086      57.81211 
1 1 1 -1  -20 24 o 316.784 27.075  125.944   20.508  117.595   27.141  137.054   31.309  300.439 38.288  322.923 41.089  -22.48453      56.16277 
1 1 1 -1  -20 25 o 71.539  30.615  0.3986    9.4079  -27.2114  14.505  20.449    12.361  59.830  29.354  124.593 37.801  -64.76342      47.85944 
1 1 1 -1  -20 26 o 340.704 34.053  150.935   27.635  150.935   27.635  0.0000    0.0000  340.704 34.053  ?       ?       0.000000       34.05263 
1 1 1 -1  -20 27 o 157.701 28.963  32.526    10.621  19.666    16.181  42.260    14.077  123.680 43.586  177.996 33.999  -54.31573      55.27817 
1 1 1 -1  -20 28 f 126.830 32.690  21.726    10.073  21.619    14.782  21.819    13.763  126.183 41.725  126.368 40.144  -0.1845398     57.90139 
1 1 1 -1  -20 29 o 101.864 41.029  9.6746    15.498  0.0000    0.0000  9.6746    15.498  ?       ?       101.864 41.029  0.000000       41.02874 
1 1 1 -1  -20 30 o 83.833  33.596  6.0895    10.336  -2.4142   14.821  14.141    14.422  81.600  36.537  107.511 40.622  -25.91115      54.63593 
1 1 1 -1  -20 31 o 143.416 37.862  29.834    13.300  8.8817    41.533  32.228    14.039  128.176 58.859  148.604 38.741  -20.42712      70.46478 
1 1 1 -1  -20 32 o 156.299 44.822  38.407    17.789  38.407    17.789  0.0000    0.0000  156.299 44.822  ?       ?       0.000000       44.82203 
1 1 1 -1  -20 33 o 188.800 25.785  47.627    11.446  44.344    15.204  51.921    17.390  173.254 37.443  185.509 40.007  -12.25432      54.79527 
1 1 1 -1  -20 34 o 80.324  32.919  5.8445    10.182  2.9621    12.849  10.708    16.691  81.066  35.238  99.151  41.521  -18.08465      54.45884 
1 1 1 -1  -19 1  o 330.490 20.012  133.167   15.893  128.900   21.846  137.964   23.163  323.532 28.253  334.633 28.955  -11.10062      40.45511 
1 1 1 -1  -19 2  o 338.947 30.301  141.704   24.534  0.0000    0.0000  141.704   24.534  ?       ?       338.947 30.301  0.000000       30.30070 
1 1 1 -1  -19 3  o 86.649  25.555  9.2930    5.7104  11.069    8.4888  7.8251    7.7176  96.779  31.600  85.362  30.100  11.41727       43.64139 
1 1 1 -1  -19 4  o 334.709 16.183  136.061   13.038  142.378   18.796  130.202   18.100  341.385 22.939  326.362 23.122  15.02213       32.57042 
1 1 1 -1  -19 5  o 127.168 32.365  20.567    9.9599  20.567    9.9599  0.0000    0.0000  127.168 32.365  ?       ?       0.000000       32.36492 
1 1 1 -1  -19 6  o 499.051 26.745  304.510   32.106  304.437   44.789  304.588   46.046  495.908 37.692  495.671 38.787  0.2368469      54.08455 
1 1 1 -1  -19 7  o 715.805 36.572  631.612   62.992  630.969   88.254  632.279   89.938  708.031 51.992  708.215 52.985  -0.1840820     74.23390 
1 1 1 -1  -19 8  o 243.974 22.435  72.953    13.067  0.0000    0.0000  72.953    13.067  ?       ?       243.974 22.435  0.000000       22.43509 
1 1 1 -1  -19 9  o 665.789 29.938  542.862   47.998  550.071   60.872  531.014   78.043  667.330 37.939  650.176 50.105  17.15399       62.84841 
1 1 1 -1  -19 10 o 372.618 19.845  169.006   17.788  159.059   22.064  187.473   30.064  360.460 25.520  389.960 32.220  -29.49979      41.10230 
1 1 1 -1  -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -19 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -19 13 o 801.943 27.732  786.235   53.611  791.455   75.241  780.853   76.408  799.657 39.092  793.812 39.998  5.844543       55.92897 
1 1 1 -1  -19 14 o 448.027 18.430  243.993   19.892  176.024   26.730  328.370   29.782  378.201 29.508  518.731 23.844  -140.5295      37.93777 
1 1 1 -1  -19 15 o 521.213 28.044  333.045   35.158  0.0000    0.0000  333.045   35.158  ?       ?       521.213 28.044  0.000000       28.04350 
1 1 1 -1  -19 16 o 370.798 17.947  167.266   16.018  163.519   22.908  170.852   22.407  365.015 26.169  373.414 24.998  -8.398468      36.19057 
1 1 1 -1  -19 17 o 228.348 20.147  63.887    10.993  60.925    13.848  68.933    18.075  221.761 26.383  234.553 32.816  -12.79225      42.10653 
1 1 1 -1  -19 18 o 99.073  34.900  10.748    10.373  10.748    10.373  0.0000    0.0000  99.073  34.900  ?       ?       0.000000       34.90009 
1 1 1 -1  -19 19 o 70.149  32.187  -8.5208   12.387  -8.5208   12.387  0.0000    0.0000  70.149  32.187  ?       ?       0.000000       32.18729 
1 1 1 -1  -19 20 o 412.355 23.614  208.615   23.410  233.145   34.014  186.539   32.267  432.858 32.792  386.107 34.996  46.75183       47.95865 
1 1 1 -1  -19 21 o 1250.51 64.242  2100.30   193.299 1877.82   379.661 2178.15   224.587 929.198 175.676 1251.65 74.662  -322.4539      190.8836 
1 1 1 -1  -19 22 o 685.202 39.070  594.977   64.363  0.0000    0.0000  594.977   64.363  ?       ?       685.202 39.070  0.000000       39.06969 
1 1 1 -1  -19 23 o 320.701 25.188  127.633   19.345  132.286   25.440  121.254   29.789  323.426 33.044  305.616 41.441  17.81015       53.00258 
1 1 1 -1  -19 24 o 134.766 32.241  23.690    10.349  43.136    16.449  10.949    13.314  180.638 38.871  103.990 39.087  76.64787       55.12486 
1 1 1 -1  -19 25 o 224.352 36.362  65.743    19.022  65.743    19.022  0.0000    0.0000  224.352 36.362  ?       ?       0.000000       36.36216 
1 1 1 -1  -19 26 o 141.175 34.305  26.504    11.576  26.735    16.106  26.257    16.649  140.763 43.236  139.791 44.121  0.9719543      61.77450 
1 1 1 -1  -19 27 o 100.126 33.319  12.536    9.4217  16.081    14.508  9.9507    12.390  114.936 41.193  98.501  37.550  16.43462       55.73918 
1 1 1 -1  -19 28 o 139.755 39.156  26.928    13.736  0.0000    0.0000  26.928    13.736  ?       ?       139.755 39.156  0.000000       39.15565 
1 1 1 -1  -19 29 o 225.583 27.405  65.827    14.619  71.192    19.619  59.128    21.922  229.006 36.727  202.083 45.973  26.92268       58.84165 
1 1 1 -1  -19 30 o 85.395  34.372  6.0632    10.869  20.048    16.252  -5.2542   14.620  121.829 43.606  78.030  35.484  43.79847       56.21925 
1 1 1 -1  -19 31 o 139.246 44.964  29.079    17.214  29.079    17.214  0.0000    0.0000  139.246 44.964  ?       ?       0.000000       44.96370 
1 1 1 -1  -19 32 f 105.065 34.496  15.274    10.109  8.0968    14.702  21.713    13.924  95.030  39.313  121.758 40.504  -26.72782      56.44561 
1 1 1 -1  -19 33 o 318.624 22.404  131.274   17.124  123.269   25.183  138.158   23.354  293.692 36.288  317.792 30.826  -24.10010      47.61404 
1 1 1 -1  -19 34 o 124.068 44.885  24.707    17.273  0.0000    0.0000  24.707    17.273  ?       ?       124.068 44.885  0.000000       44.88466 
1 1 1 -1  -19 35 o 102.564 32.152  15.180    8.8556  7.3132    10.464  35.029    16.622  83.621  33.702  145.467 43.770  -61.84627      55.24176 
1 1 1 -1  -18 1  o 357.835 24.056  156.503   20.661  0.0000    0.0000  156.503   20.661  ?       ?       357.835 24.056  0.000000       24.05612 
1 1 1 -1  -18 2  o 589.083 24.346  422.951   34.550  437.383   48.551  408.145   49.176  596.424 33.857  575.534 35.566  20.88977       49.10448 
1 1 1 -1  -18 3  o 169.108 18.538  35.087    7.4447  35.203    10.718  34.978    10.348  167.841 27.395  167.470 26.474  0.3712769      38.09669 
1 1 1 -1  -18 4  o 263.184 21.280  84.636    13.406  84.636    13.406  0.0000    0.0000  263.184 21.280  ?       ?       0.000000       21.27952 
1 1 1 -1  -18 5  o 1061.92 53.795  1413.80   137.468 1455.40   193.768 1371.65   195.056 1057.87 76.385  1023.78 79.541  34.08441       110.2785 
1 1 1 -1  -18 6  o 219.344 19.521  58.805    10.230  72.610    13.989  42.939    14.997  243.215 24.143  184.289 34.986  58.92647       42.50797 
1 1 1 -1  -18 7  o 537.852 32.099  354.805   41.491  0.0000    0.0000  354.805   41.491  ?       ?       537.852 32.099  0.000000       32.09863 
1 1 1 -1  -18 8  o 273.206 21.935  91.203    14.346  60.622    27.418  102.732   16.835  216.265 52.947  289.690 24.295  -73.42500      58.25444 
1 1 1 -1  -18 9  o 434.428 19.630  229.357   20.535  230.858   27.664  227.515   30.644  434.659 26.489  430.831 29.642  3.828705       39.75322 
1 1 1 -1  -18 10 o 540.644 19.568  354.985   25.498  332.644   35.498  378.801   36.650  521.594 28.295  556.930 27.342  -35.33643      39.34722 
1 1 1 -1  -18 11 o 963.107 56.330  1168.67   130.406 1168.67   130.406 0.0000    0.0000  963.107 56.330  ?       ?       0.000000       56.33041 
1 1 1 -1  -18 12 o 410.677 22.000  205.463   21.732  200.910   27.484  213.059   35.501  404.878 28.295  415.173 35.767  -10.29486      45.60619 
1 1 1 -1  -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -18 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -18 15 o 235.068 18.783  67.470    10.571  67.615    12.765  67.154    18.859  234.690 22.817  231.362 34.843  3.327621       41.64888 
1 1 1 -1  -18 16 o 696.486 27.302  593.192   45.819  578.235   60.100  613.951   70.802  684.177 36.517  702.525 41.936  -18.34796      55.60709 
1 1 1 -1  -18 17 o 876.790 31.693  944.363   66.976  876.567   101.250 997.107   89.307  833.606 50.548  895.528 41.419  -61.92157      65.35003 
1 1 1 -1  -18 18 o 144.594 55.204  19.688    26.805  19.688    26.805  0.0000    0.0000  144.594 55.204  ?       ?       0.000000       55.20427 
1 1 1 -1  -18 19 o 365.839 18.634  163.025   16.404  198.569   20.687  102.819   26.923  403.316 21.321  285.006 40.248  118.3097       45.54619 
1 1 1 -1  -18 20 o 893.359 33.403  986.809   71.916  986.244   108.640 987.249   95.948  879.006 51.418  885.031 45.053  -6.024475      68.36423 
1 1 1 -1  -18 21 o 650.085 47.752  539.400   74.422  0.0000    0.0000  539.400   74.422  ?       ?       650.085 47.752  0.000000       47.75181 
1 1 1 -1  -18 22 o 61.076  27.708  -4.9311   8.8496  -8.0897   13.061  -2.2501   12.033  72.831  33.280  77.198  33.817  -4.366837      47.44644 
1 1 1 -1  -18 23 o 241.631 26.055  72.728    14.959  67.772    20.679  78.170    21.668  228.961 38.793  246.736 37.558  -17.77457      53.99537 
1 1 1 -1  -18 24 o 315.733 36.030  127.271   26.973  127.271   26.973  0.0000    0.0000  315.733 36.030  ?       ?       0.000000       36.03016 
1 1 1 -1  -18 25 o 370.659 25.271  170.891   22.479  145.422   29.525  206.009   34.670  336.139 36.994  401.154 36.187  -65.01483      51.74964 
1 1 1 -1  -18 26 o 366.517 22.572  166.671   19.876  168.050   31.892  165.794   25.415  359.884 37.244  362.228 29.313  -2.343536      47.39597 
1 1 1 -1  -18 27 o 347.293 29.469  153.606   24.475  0.0000    0.0000  153.606   24.475  ?       ?       347.293 29.469  0.000000       29.46857 
1 1 1 -1  -18 28 o 241.855 26.243  74.489    15.078  64.855    20.152  86.744    22.727  218.468 39.668  254.320 38.195  -35.85228      55.06684 
1 1 1 -1  -18 29 o 120.162 36.102  19.510    11.314  19.277    16.314  19.725    15.704  122.214 43.696  122.667 42.963  -0.4532166     61.27889 
1 1 1 -1  -18 30 o 116.282 43.368  16.904    16.325  16.904    16.325  0.0000    0.0000  116.282 43.368  ?       ?       0.000000       43.36848 
1 1 1 -1  -18 31 f 117.112 42.132  18.476    15.193  20.023    15.333  -64.9626  112.599 120.467 42.431  147.840 74.057  -27.37292      85.35130 
1 1 1 -1  -18 32 o 54.963  26.270  -11.3300  9.8175  2.7461    14.063  -24.7107  13.711  85.816  37.085  57.319  28.205  28.49654       46.59214 
1 1 1 -1  -18 33 o 125.318 45.767  23.858    18.017  0.0000    0.0000  23.858    18.017  ?       ?       125.318 45.767  0.000000       45.76674 
1 1 1 -1  -18 34 o 65.625  28.980  -0.5064   9.0023  7.6970    10.812  -19.0441  16.253  85.906  34.383  67.346  32.595  18.55917       47.37746 
1 1 1 -1  -18 35 o 161.289 32.085  37.364    12.054  43.638    15.566  27.966    19.050  168.263 39.070  128.491 47.039  39.77208       61.14891 
1 1 1 -1  -17 1  o 413.473 22.710  208.281   22.583  191.193   31.294  226.848   32.620  393.998 33.208  429.761 31.662  -35.76312      45.88363 
1 1 1 -1  -17 2  o 544.470 22.967  360.675   30.122  362.718   42.296  358.572   42.908  543.927 32.355  540.623 33.033  3.304077       46.23872 
1 1 1 -1  -17 3  o 325.625 28.811  130.166   22.416  130.166   22.416  0.0000    0.0000  325.625 28.811  ?       ?       0.000000       28.81128 
1 1 1 -1  -17 4  o 297.696 22.519  108.176   16.065  111.595   19.016  99.654    30.021  301.783 26.365  280.727 45.879  21.05609       52.91500 
1 1 1 -1  -17 5  o 785.688 31.150  754.079   58.970  731.016   83.121  777.449   83.675  768.644 44.989  793.227 43.864  -24.58282      62.83405 
1 1 1 -1  -17 6  o 1143.48 44.291  1613.48   122.040 1618.51   172.054 1608.40   173.133 1132.66 63.170  1128.61 63.801  4.041504       89.78301 
1 1 1 -1  -17 7  o 843.761 48.535  883.456   98.450  0.0000    0.0000  883.456   98.450  ?       ?       843.761 48.535  0.000000       48.53477 
1 1 1 -1  -17 8  o 562.422 26.203  385.429   35.481  375.846   55.515  392.047   46.132  551.345 42.024  565.467 33.948  -14.12158      54.02279 
1 1 1 -1  -17 9  o 1325.52 52.254  2186.02   166.891 2069.26   235.639 2303.54   236.402 1267.35 77.383  1341.72 73.259  -74.37048      106.5601 
1 1 1 -1  -17 10 o 773.716 46.345  742.002   86.173  742.002   86.173  0.0000    0.0000  773.716 46.345  ?       ?       0.000000       46.34515 
1 1 1 -1  -17 11 o 768.228 30.377  720.860   56.228  733.060   78.694  708.134   80.370  770.437 42.472  756.481 44.199  13.95691       61.29812 
1 1 1 -1  -17 12 o 313.141 17.705  119.171   13.331  95.088    17.129  156.157   21.228  278.435 25.775  357.570 24.743  -79.13544      35.72900 
1 1 1 -1  -17 13 o 348.501 28.334  148.970   23.634  0.0000    0.0000  148.970   23.634  ?       ?       348.501 28.334  0.000000       28.33374 
1 1 1 -1  -17 14 o 264.844 20.672  85.636    13.113  86.227    18.477  85.037    18.613  264.240 29.464  262.295 29.928  1.944855       41.99739 
1 1 1 -1  -17 15 o 396.637 23.869  192.031   22.750  164.627   31.118  223.497   33.345  364.510 35.824  426.055 32.667  -61.54492      48.48154 
1 1 1 -1  -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -17 17 o 120.677 32.295  18.470    9.5940  18.470    9.5940  0.0000    0.0000  120.677 32.295  ?       ?       0.000000       32.29525 
1 1 1 -1  -17 18 o 443.785 17.850  239.322   19.086  311.004   26.670  164.077   27.324  505.191 21.919  364.556 31.350  140.6350       38.25265 
1 1 1 -1  -17 19 o 580.550 25.926  412.303   36.246  418.081   48.899  405.258   53.998  581.477 34.995  570.635 39.438  10.84167       52.72582 
1 1 1 -1  -17 20 o 308.206 34.323  118.512   25.106  0.0000    0.0000  118.512   25.106  ?       ?       308.206 34.323  0.000000       34.32314 
1 1 1 -1  -17 21 o 448.938 19.906  245.736   21.522  212.910   30.867  276.794   30.024  414.801 31.048  474.801 26.295  -59.99991      40.68647 
1 1 1 -1  -17 22 o 82.005  32.018  5.2043    9.1649  -0.7561   12.658  11.772    13.287  81.734  35.252  106.999 39.267  -25.26474      52.76886 
1 1 1 -1  -17 23 o 176.140 36.844  40.152    15.163  40.152    15.163  0.0000    0.0000  176.140 36.844  ?       ?       0.000000       36.84362 
1 1 1 -1  -17 24 o 350.214 21.727  150.832   18.280  147.019   23.930  156.173   28.324  343.231 29.155  351.915 33.751  -8.683807      44.59956 
1 1 1 -1  -17 25 o 137.788 33.352  24.767    10.974  33.345    15.554  16.264    15.486  158.487 40.504  118.991 42.569  39.49579       58.75897 
1 1 1 -1  -17 26 o 155.202 34.573  31.657    12.622  0.0000    0.0000  31.657    12.622  ?       ?       155.202 34.573  0.000000       34.57288 
1 1 1 -1  -17 27 o 125.800 42.023  20.307    14.984  28.710    32.462  18.032    16.892  155.047 60.338  122.852 44.395  32.19495       74.90999 
1 1 1 -1  -17 28 o 250.639 26.164  79.706    15.599  80.368    20.599  78.817    23.885  246.810 35.598  240.060 42.781  6.749954       55.65470 
1 1 1 -1  -17 29 o 232.934 25.172  69.039    13.931  77.339    21.052  62.573    18.582  239.626 37.628  215.449 37.060  24.17661       52.81357 
1 1 1 -1  -17 30 o 254.846 38.357  88.780    22.868  88.780    22.868  0.0000    0.0000  254.846 38.357  ?       ?       0.000000       38.35694 
1 1 1 -1  -17 31 o 304.033 22.720  117.451   16.556  110.762   25.277  122.477   21.910  283.184 37.924  304.861 30.164  -21.67752      48.45740 
1 1 1 -1  -17 32 o 159.397 30.625  34.598    11.357  42.219    16.883  28.299    15.349  168.962 41.656  138.055 42.171  30.90735       59.27594 
1 1 1 -1  -17 33 o 178.397 42.692  48.496    18.142  79.082    36.762  38.649    20.858  197.156 65.820  153.126 49.500  44.03012       82.35578 
1 1 1 -1  -17 34 o 110.348 33.843  17.500    9.8725  25.788    11.949  -0.3329   17.526  131.963 36.349  87.495  39.408  44.46796       53.61234 
1 1 1 -1  -17 35 f 138.642 32.972  28.030    10.874  24.149    13.166  36.359    19.288  124.570 39.225  144.824 47.653  -20.25388      61.72047 
1 1 1 -1  -16 1  o 445.180 24.170  241.383   25.880  250.191   36.163  232.138   37.053  451.451 33.417  434.260 35.656  17.19116       48.86708 
1 1 1 -1  -16 2  o 277.887 18.983  93.988    12.659  93.988    12.659  0.0000    0.0000  277.887 18.983  ?       ?       0.000000       18.98313 
1 1 1 -1  -16 3  o 592.074 42.768  433.011   60.721  433.011   60.721  0.0000    0.0000  592.074 42.768  ?       ?       0.000000       42.76831 
1 1 1 -1  -16 4  f 366.424 21.529  163.383   18.962  151.552   26.311  176.167   27.351  351.245 31.357  379.136 30.128  -27.89059      43.48520 
1 1 1 -1  -16 5  o 735.538 24.495  657.761   43.437  646.271   61.133  669.477   61.731  726.398 34.962  739.439 34.676  -13.04120      49.24197 
1 1 1 -1  -16 6  o 500.957 25.712  305.770   30.993  0.0000    0.0000  305.770   30.993  ?       ?       500.957 25.712  0.000000       25.71247 
1 1 1 -1  -16 7  o 444.206 24.530  240.378   26.205  222.977   36.305  259.302   37.862  425.580 35.663  459.452 34.383  -33.87238      49.53799 
1 1 1 -1  -16 8  o 262.841 13.731  83.783    8.6832  79.274    11.296  90.296    13.576  255.157 18.463  272.108 20.823  -16.95097      27.82934 
1 1 1 -1  -16 9  o 355.418 23.185  153.974   19.785  153.974   19.785  0.0000    0.0000  355.418 23.185  ?       ?       0.000000       23.18468 
1 1 1 -1  -16 10 o 594.253 26.998  430.358   38.632  425.854   60.732  433.418   50.068  586.831 43.169  594.450 35.043  -7.619141      55.60189 
1 1 1 -1  -16 11 o 543.931 26.197  360.487   34.301  207.621   47.806  522.685   49.243  406.785 49.709  654.005 31.279  -247.2195      58.73141 
1 1 1 -1  -16 12 f 548.649 32.731  368.709   43.157  0.0000    0.0000  368.709   43.157  ?       ?       548.649 32.731  0.000000       32.73092 
1 1 1 -1  -16 13 o 180.459 20.683  40.002    8.8484  38.054    17.728  40.648    10.211  172.511 42.779  181.413 23.895  -8.901459      48.99990 
1 1 1 -1  -16 14 o 296.725 14.881  106.814   10.626  100.494   14.422  114.319   15.717  287.069 20.954  306.214 21.395  -19.14484      29.94678 
1 1 1 -1  -16 15 o 284.042 16.494  98.033    11.262  101.586   17.027  95.271    15.016  288.007 24.727  279.206 22.466  8.801636       33.40882 
1 1 1 -1  -16 16 o 564.715 41.976  395.640   56.819  395.640   56.819  0.0000    0.0000  564.715 41.976  ?       ?       0.000000       41.97578 
1 1 1 -1  -16 17 o 452.945 21.032  249.692   22.936  310.056   28.749  143.992   38.042  504.317 23.678  336.974 48.127  167.3427       53.63628 
1 1 1 -1  -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -16 19 o 280.358 24.372  96.473    16.333  0.0000    0.0000  96.473    16.333  ?       ?       280.358 24.372  0.000000       24.37241 
1 1 1 -1  -16 20 o 529.661 24.311  342.763   31.004  331.202   41.314  357.669   46.910  517.943 33.215  537.141 36.389  -19.19904      49.26796 
1 1 1 -1  -16 21 o 346.780 19.566  146.660   16.314  135.713   24.434  155.466   21.915  330.982 30.936  355.788 25.686  -24.80615      40.20993 
1 1 1 -1  -16 22 o 194.832 25.941  47.246    11.899  35.746    15.483  63.838    18.597  166.230 39.219  224.508 35.489  -58.27776      52.89219 
1 1 1 -1  -16 23 o 345.221 29.652  147.915   24.474  147.915   24.474  0.0000    0.0000  345.221 29.652  ?       ?       0.000000       29.65157 
1 1 1 -1  -16 24 o 568.287 34.003  403.984   46.438  354.616   63.153  462.098   68.521  521.204 50.834  597.935 47.866  -76.73022      69.82324 
1 1 1 -1  -16 25 o 227.894 23.356  64.479    12.669  88.167    21.862  52.501    15.545  262.698 35.368  202.552 32.918  60.14586       48.31681 
1 1 1 -1  -16 26 o 348.698 28.966  152.590   24.165  0.0000    0.0000  152.590   24.165  ?       ?       348.698 28.966  0.000000       28.96633 
1 1 1 -1  -16 27 o 460.169 23.803  263.044   26.354  256.790   31.307  278.256   48.823  451.674 28.861  457.523 44.774  -5.849030      53.26966 
1 1 1 -1  -16 28 o 164.746 26.361  34.779    10.131  36.935    13.632  32.119    15.142  166.602 35.006  153.444 40.348  13.15776       53.41704 
1 1 1 -1  -16 29 o 410.217 31.470  217.366   30.928  217.366   30.928  0.0000    0.0000  410.217 31.470  ?       ?       0.000000       31.46966 
1 1 1 -1  -16 30 o 109.552 32.700  15.988    9.3052  18.057    12.629  13.530    13.763  116.610 38.568  107.313 39.859  9.296837       55.46431 
1 1 1 -1  -16 31 o 186.565 21.387  44.200    9.4590  30.334    11.736  69.907    15.980  148.876 33.468  230.637 29.364  -81.76112      44.52387 
1 1 1 -1  -16 32 o 153.718 46.265  36.095    18.569  0.0000    0.0000  36.095    18.569  ?       ?       153.718 46.265  0.000000       46.26494 
1 1 1 -1  -16 33 o 166.411 24.397  36.411    9.5107  38.734    11.045  29.745    18.706  169.683 27.932  137.697 46.951  31.98543       54.63169 
1 1 1 -1  -16 34 o 186.598 22.920  45.539    10.109  39.003    11.648  65.481    20.346  168.234 29.768  207.437 42.068  -39.20325      51.53482 
1 1 1 -1  -16 35 o 131.282 30.414  24.535    9.4502  24.535    9.4502  0.0000    0.0000  131.282 30.414  ?       ?       0.000000       30.41373 
1 1 1 -1  -16 36 o 74.653  29.437  5.7705    7.8128  5.6285    8.8859  6.2543    16.400  76.697  31.005  91.681  39.832  -14.98310      50.47614 
1 1 1 -1  -15 1  o 598.003 30.604  436.892   44.036  442.667   61.805  430.937   62.760  598.491 43.063  590.043 44.383  8.447571       61.84014 
1 1 1 -1  -15 2  o 527.315 30.124  339.913   38.190  339.913   38.190  0.0000    0.0000  527.315 30.124  ?       ?       0.000000       30.12400 
1 1 1 -1  -15 3  o 389.080 21.840  184.260   20.433  179.899   28.409  188.933   29.409  382.825 31.003  392.315 31.310  -9.490173      44.06245 
1 1 1 -1  -15 4  o 852.654 37.138  892.963   76.266  915.436   97.437  857.418   122.541 858.845 47.174  822.885 62.142  35.96021       78.01911 
1 1 1 -1  -15 5  o 396.042 25.104  191.480   23.880  0.0000    0.0000  191.480   23.880  ?       ?       396.042 25.104  0.000000       25.10442 
1 1 1 -1  -15 6  o 561.530 22.451  383.516   30.375  393.619   42.933  373.390   42.981  566.842 31.497  551.802 32.406  15.04059       45.19077 
1 1 1 -1  -15 7  o 174.094 14.299  36.922    5.9570  37.499    8.2749  36.300    8.5826  174.713 19.977  171.676 21.154  3.037613       29.09606 
1 1 1 -1  -15 8  o 709.423 49.393  628.037   84.068  628.037   84.068  0.0000    0.0000  709.423 49.393  ?       ?       0.000000       49.39311 
1 1 1 -1  -15 9  o 692.149 30.609  585.803   51.022  567.094   81.329  597.945   65.519  673.669 50.370  696.495 39.121  -22.82617      63.77798 
1 1 1 -1  -15 10 o 366.806 15.314  163.135   13.531  136.052   18.482  194.425   19.866  333.915 23.068  399.821 20.650  -65.90665      30.96070 
1 1 1 -1  -15 11 o 555.077 28.260  376.190   37.746  367.426   72.551  379.443   44.199  539.526 56.538  556.325 33.057  -16.79865      65.49287 
1 1 1 -1  -15 12 o 220.036 30.883  60.159    15.955  0.0000    0.0000  60.159    15.955  ?       ?       220.036 30.883  0.000000       30.88338 
1 1 1 -1  -15 13 o 644.657 29.212  507.224   45.347  503.716   57.363  513.067   74.044  640.224 37.274  642.421 48.090  -2.197144      60.84355 
1 1 1 -1  -15 14 o 675.856 28.045  556.902   45.662  550.139   63.328  564.225   65.900  668.522 39.412  676.682 40.524  -8.160461      56.52887 
1 1 1 -1  -15 15 o 622.143 46.341  480.643   69.104  480.643   69.104  0.0000    0.0000  622.143 46.341  ?       ?       0.000000       46.34104 
1 1 1 -1  -15 16 o 254.702 19.735  79.129    12.041  104.428   16.072  46.767    18.178  292.348 22.955  191.531 40.575  100.8177       46.61849 
1 1 1 -1  -15 17 o 129.978 22.958  21.126    6.9407  30.837    10.183  12.699    9.4855  156.782 27.927  103.307 33.379  53.47455       43.52103 
1 1 1 -1  -15 18 o 202.941 24.612  50.842    11.812  0.0000    0.0000  50.842    11.812  ?       ?       202.941 24.612  0.000000       24.61209 
1 1 1 -1  -15 19 o 1292.54 52.206  2101.41   162.575 1983.42   228.486 2222.41   231.373 1226.31 77.573  1303.46 73.827  -77.14624      107.0883 
1 1 1 -1  -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -15 21 o 267.974 23.656  88.188    15.147  89.575    20.215  86.413    22.873  268.271 31.831  261.999 37.206  6.271667       48.96462 
1 1 1 -1  -15 22 o 240.237 29.801  71.886    16.914  71.886    16.914  0.0000    0.0000  240.237 29.801  ?       ?       0.000000       29.80147 
1 1 1 -1  -15 23 o 190.082 21.475  44.598    9.6825  40.122    11.554  55.154    17.745  178.833 27.653  207.888 36.697  -29.05470      45.94958 
1 1 1 -1  -15 24 o 166.896 22.490  34.650    8.8313  28.918    12.285  40.781    12.705  149.608 34.688  179.364 30.425  -29.75612      46.14061 
1 1 1 -1  -15 25 f 217.481 27.905  59.351    14.314  0.0000    0.0000  59.351    14.314  ?       ?       217.481 27.905  0.000000       27.90515 
1 1 1 -1  -15 26 o 399.742 21.488  196.719   20.661  192.641   25.267  204.949   35.894  393.470 26.758  400.239 37.587  -6.769043      46.13848 
1 1 1 -1  -15 27 o 147.910 24.589  27.767    8.4724  37.100    11.834  17.955    12.135  169.785 29.966  118.599 37.698  51.18675       48.15693 
1 1 1 -1  -15 28 o 142.129 42.587  27.297    15.759  27.297    15.759  0.0000    0.0000  142.129 42.587  ?       ?       0.000000       42.58668 
1 1 1 -1  -15 29 f 288.508 21.317  103.854   14.743  115.579   21.803  93.977    20.012  299.478 30.585  269.353 31.360  30.12460       43.80502 
1 1 1 -1  -15 30 o 116.171 32.753  18.092    9.5801  16.017    11.808  22.087    16.387  111.158 37.307  128.238 43.939  -17.08018      57.64025 
1 1 1 -1  -15 31 o 129.893 45.252  23.372    17.409  0.0000    0.0000  23.372    17.409  ?       ?       129.893 45.252  0.000000       45.25176 
1 1 1 -1  -15 32 o 89.500  32.283  9.6405    8.9275  7.7484    10.834  13.643    15.757  88.428  34.727  108.060 42.042  -19.63142      54.52972 
1 1 1 -1  -15 33 o 152.271 29.415  31.577    10.422  20.772    12.831  52.532    17.868  119.953 38.827  189.038 40.379  -69.08507      56.01776 
1 1 1 -1  -15 34 o 195.612 34.239  54.229    15.581  54.229    15.581  0.0000    0.0000  195.612 34.239  ?       ?       0.000000       34.23921 
1 1 1 -1  -15 35 o 117.079 31.940  19.802    9.2766  37.595    11.030  -23.2130  17.149  164.792 28.769  66.480  32.468  98.31277       43.38027 
1 1 1 -1  -15 36 o 98.325  32.185  13.832    8.8036  31.088    10.275  -33.8123  17.073  148.200 29.753  59.936  29.838  88.26401       42.13693 
1 1 1 -1  -14 1  o 230.088 23.854  65.026    13.059  65.026    13.059  0.0000    0.0000  230.088 23.854  ?       ?       0.000000       23.85415 
1 1 1 -1  -14 2  o 177.680 13.272  38.409    5.6519  44.113    7.4895  30.864    8.6139  190.118 16.480  157.671 23.333  32.44765       28.56571 
1 1 1 -1  -14 3  o 1086.20 53.914  1486.14   140.939 1456.58   198.755 1516.04   199.887 1050.79 78.924  1073.56 77.647  -22.76501      110.7156 
1 1 1 -1  -14 4  f 590.060 29.061  426.592   41.272  0.0000    0.0000  426.592   41.272  ?       ?       590.060 29.061  0.000000       29.06149 
1 1 1 -1  -14 5  o 443.545 21.087  239.647   22.516  230.902   36.202  245.163   28.753  431.932 35.017  447.414 26.741  -15.48236      44.05994 
1 1 1 -1  -14 6  o 446.164 19.752  242.240   21.223  247.175   29.255  236.758   30.836  449.115 27.107  438.971 29.263  10.14423       39.88925 
1 1 1 -1  -14 7  o 1093.17 82.156  1602.84   215.237 1602.84   215.237 0.0000    0.0000  1093.17 82.156  ?       ?       0.000000       82.15624 
1 1 1 -1  -14 8  o 620.489 31.407  473.052   46.895  473.052   46.895  0.0000    0.0000  620.489 31.407  ?       ?       0.000000       31.40700 
1 1 1 -1  -14 9  o 740.704 38.206  678.573   68.090  648.402   95.655  709.564   96.946  714.325 55.912  748.660 54.000  -34.33502      77.73087 
1 1 1 -1  -14 10 f 864.723 34.791  919.734   72.483  755.910   101.997 1086.88   103.024 772.984 55.015  933.857 45.836  -160.8727      71.60749 
1 1 1 -1  -14 11 o 1003.22 48.222  1255.66   116.453 0.0000    0.0000  1255.66   116.453 ?       ?       1003.22 48.222  0.000000       48.22227 
1 1 1 -1  -14 12 o 243.514 15.877  72.110    9.2834  63.579    13.727  79.300    12.602  227.188 25.465  254.802 20.664  -27.61328      32.79403 
1 1 1 -1  -14 13 o 479.171 20.222  278.983   23.341  280.239   29.835  277.001   37.474  479.256 25.882  474.924 32.887  4.332245       41.84957 
1 1 1 -1  -14 14 o 370.652 21.385  167.221   19.055  167.221   19.055  0.0000    0.0000  370.652 21.385  ?       ?       0.000000       21.38475 
1 1 1 -1  -14 15 o 252.335 17.754  77.499    10.747  94.296    16.643  65.487    14.075  277.439 25.119  230.701 25.707  46.73851       35.94169 
1 1 1 -1  -14 16 o 131.563 21.607  21.542    6.6248  13.069    9.5264  29.477    9.2189  104.538 33.420  153.677 25.759  -49.13901      42.19503 
1 1 1 -1  -14 17 o 672.209 33.822  553.978   54.713  0.0000    0.0000  553.978   54.713  ?       ?       672.209 33.822  0.000000       33.82214 
1 1 1 -1  -14 18 o 307.872 24.669  116.011   18.182  95.350    29.262  129.005   23.206  274.053 45.845  323.741 30.033  -49.68848      54.80630 
1 1 1 -1  -14 19 o 583.195 26.062  415.232   36.602  401.682   51.592  428.963   51.936  570.088 37.697  589.570 36.669  -19.48126      52.59007 
1 1 1 -1  -14 20 o 586.489 33.995  423.832   47.928  422.079   66.103  425.775   69.593  579.656 47.657  581.024 50.101  -1.368591      69.14697 
1 1 1 -1  -14 21 f 179.638 25.784  40.153    10.862  40.153    10.862  0.0000    0.0000  179.638 25.784  ?       ?       0.000000       25.78360 
1 1 1 -1  -14 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -14 23 o 697.182 27.650  596.801   46.446  582.731   68.408  608.833   63.264  681.594 41.773  699.216 37.615  -17.62146      56.21272 
1 1 1 -1  -14 24 o 413.373 35.669  213.917   35.250  0.0000    0.0000  213.917   35.250  ?       ?       413.373 35.669  0.000000       35.66942 
1 1 1 -1  -14 25 o 453.629 28.846  255.257   31.428  239.443   42.772  273.814   46.334  433.204 41.399  463.185 41.887  -29.98148      58.89312 
1 1 1 -1  -14 26 o 139.594 27.754  24.942    9.0240  22.640    13.751  26.683    11.959  132.316 39.812  142.952 34.950  -10.63593      52.97609 
1 1 1 -1  -14 27 o 120.499 38.848  18.395    12.853  18.395    12.853  0.0000    0.0000  120.499 38.848  ?       ?       0.000000       38.84850 
1 1 1 -1  -14 28 o 260.628 25.923  85.457    16.095  82.528    20.467  90.203    26.054  252.252 34.512  259.157 43.160  -6.904861      55.26166 
1 1 1 -1  -14 29 o 239.040 20.889  71.270    11.934  66.547    13.909  84.453    23.236  229.094 25.584  250.718 39.709  -21.62430      47.23686 
1 1 1 -1  -14 30 o 274.717 39.654  102.421   25.539  0.0000    0.0000  102.421   25.539  ?       ?       274.717 39.654  0.000000       39.65363 
1 1 1 -1  -14 31 o 70.642  28.246  3.7598    7.2897  -0.0302   8.3953  15.373    14.696  66.165  28.623  111.789 41.250  -45.62413      50.20777 
1 1 1 -1  -14 32 o 312.889 20.726  123.510   15.568  126.305   18.428  116.543   29.096  313.757 24.522  284.111 43.828  29.64581       50.22177 
1 1 1 -1  -14 33 o 148.452 27.880  29.661    9.6253  29.661    9.6253  0.0000    0.0000  148.452 27.880  ?       ?       0.000000       27.87992 
1 1 1 -1  -14 34 o 39.802  19.726  -15.6370  7.1430  -15.3877  8.2456  -16.3867  14.299  44.701  21.972  64.582  31.086  -19.88072      38.06657 
1 1 1 -1  -14 35 o 86.855  29.633  10.057    7.4516  9.0067    8.4380  13.778    15.882  84.891  31.268  103.789 41.627  -18.89777      52.06269 
1 1 1 -1  -14 36 o 73.965  34.387  -6.1141   14.829  0.0000    0.0000  -6.1141   14.829  ?       ?       73.965  34.387  0.000000       34.38695 
1 1 1 -1  -13 1  o 699.534 35.074  604.303   59.045  593.363   83.037  615.492   83.975  684.940 50.572  697.899 50.175  -12.95959      71.23953 
1 1 1 -1  -13 2  o 161.395 13.777  31.780    5.3170  32.007    6.6091  31.364    8.9519  161.496 17.216  158.600 24.140  2.895676       29.65003 
1 1 1 -1  -13 3  o 444.619 25.307  242.362   27.053  0.0000    0.0000  242.362   27.053  ?       ?       444.619 25.307  0.000000       25.30705 
1 1 1 -1  -13 4  o 928.059 47.041  1088.77   105.054 1077.84   148.073 1099.84   149.069 901.005 68.587  910.520 68.312  -9.515564      96.80238 
1 1 1 -1  -13 5  o 198.803 14.509  48.169    6.9158  44.887    8.8611  53.284    11.062  191.116 19.477  207.853 22.397  -16.73689      29.68104 
1 1 1 -1  -13 6  o 214.231 13.969  55.861    7.1854  54.681    10.468  56.912    9.8810  210.878 20.833  215.468 19.196  -4.590820      28.32828 
1 1 1 -1  -13 7  o 168.518 22.497  35.234    8.9242  35.234    8.9242  0.0000    0.0000  168.518 22.497  ?       ?       0.000000       22.49688 
1 1 1 -1  -13 8  o 444.248 21.662  241.079   23.163  252.768   29.079  220.790   38.311  453.552 26.675  419.856 38.214  33.69601       46.60346 
1 1 1 -1  -13 9  o 1103.68 45.275  1532.37   120.382 957.678   183.711 1964.83   159.364 818.294 94.740  1240.36 53.343  -422.0623      108.7255 
1 1 1 -1  -13 10 o 191.225 28.482  45.739    12.748  0.0000    0.0000  45.739    12.748  ?       ?       191.225 28.482  0.000000       28.48166 
1 1 1 -1  -13 11 o 253.334 14.592  78.008    8.8866  72.840    12.653  83.039    12.484  243.718 21.732  260.640 19.992  -16.92175      29.52905 
1 1 1 -1  -13 12 o 652.617 29.681  522.217   46.643  481.703   74.319  548.545   59.911  617.851 50.258  665.895 37.417  -48.04382      62.65668 
1 1 1 -1  -13 13 o 468.260 24.517  267.620   27.620  267.620   27.620  0.0000    0.0000  468.260 24.517  ?       ?       0.000000       24.51710 
1 1 1 -1  -13 14 o 551.361 37.186  374.945   49.210  416.074   68.143  330.119   71.140  576.377 49.448  508.989 58.983  67.38858       76.96851 
1 1 1 -1  -13 15 o 1113.27 44.122  1531.88   118.353 1849.73   167.122 1212.09   167.632 1214.00 57.182  971.239 72.003  242.7607       91.94646 
1 1 1 -1  -13 16 o 448.002 21.476  244.049   23.161  240.936   30.987  247.990   34.864  443.786 29.082  449.566 32.338  -5.780884      43.49115 
1 1 1 -1  -13 17 o 424.345 31.031  220.786   31.570  0.0000    0.0000  220.786   31.570  ?       ?       424.345 31.031  0.000000       31.03071 
1 1 1 -1  -13 18 o 476.222 22.341  275.954   25.614  264.397   36.546  287.113   35.911  463.970 32.839  484.049 30.890  -20.07889      45.08430 
1 1 1 -1  -13 19 o 535.049 23.797  348.771   30.663  312.840   40.454  397.284   47.007  504.398 33.409  568.361 34.419  -63.96252      47.96704 
1 1 1 -1  -13 20 o 305.674 21.846  114.130   16.016  114.130   16.016  0.0000    0.0000  305.674 21.846  ?       ?       0.000000       21.84636 
1 1 1 -1  -13 21 o 240.793 22.261  71.123    12.794  62.304    17.332  81.683    18.966  222.955 33.213  256.352 31.292  -33.39684      45.63187 
1 1 1 -1  -13 22 o 457.850 21.664  255.654   23.879  238.774   34.441  271.280   33.137  439.564 32.688  469.694 29.369  -30.12973      43.94401 
1 1 1 -1  -13 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -13 25 o 264.026 17.804  85.234    11.282  91.284    15.643  78.675    16.288  271.883 24.080  251.429 27.270  20.45393       36.38010 
1 1 1 -1  -13 26 o 104.799 37.289  12.268    11.867  12.268    11.867  0.0000    0.0000  104.799 37.289  ?       ?       0.000000       37.28874 
1 1 1 -1  -13 27 f 458.724 34.969  267.476   38.435  267.476   38.435  0.0000    0.0000  458.724 34.969  ?       ?       0.000000       34.96888 
1 1 1 -1  -13 28 o 159.552 28.607  32.768    10.615  32.079    13.370  33.943    17.457  155.410 36.296  157.965 44.098  -2.555145      57.11416 
1 1 1 -1  -13 29 o 201.856 26.844  51.992    12.758  63.306    16.440  34.863    20.229  220.849 31.744  157.755 48.455  63.09352       57.92764 
1 1 1 -1  -13 30 o 127.941 37.804  22.229    12.487  3.4408    48.709  23.551    12.919  142.949 64.911  131.371 38.354  11.57825       75.39565 
1 1 1 -1  -13 31 o 176.067 23.485  39.642    9.7342  42.122    13.568  37.012    13.973  177.124 32.941  164.129 36.235  12.99533       48.97032 
1 1 1 -1  -13 32 o 99.689  30.799  13.233    8.1581  11.919    10.224  15.535    13.534  97.638  34.625  109.853 39.733  -12.21482      52.70296 
1 1 1 -1  -13 33 o 112.649 34.695  17.750    10.363  17.750    10.363  0.0000    0.0000  112.649 34.695  ?       ?       0.000000       34.69515 
1 1 1 -1  -13 34 f 142.169 28.432  27.653    9.4176  28.654    11.312  25.392    16.999  141.699 33.584  128.322 44.715  13.37645       55.92212 
1 1 1 -1  -13 35 o 58.935  28.913  -22.5193  14.068  0.0000    0.0000  -22.5193  14.068  ?       ?       58.935  28.913  0.000000       28.91344 
1 1 1 -1  -13 36 o 87.147  30.994  10.123    8.1978  7.4503    9.7206  16.704    15.255  82.493  32.738  107.256 41.466  -24.76350      52.83205 
1 1 1 -1  -12 1  o 634.804 32.285  498.931   49.317  504.054   69.334  493.684   70.162  630.134 45.890  622.842 47.007  7.291992       65.69308 
1 1 1 -1  -12 2  o 263.196 18.586  84.702    11.734  0.0000    0.0000  84.702    11.734  ?       ?       263.196 18.586  0.000000       18.58596 
1 1 1 -1  -12 3  o 562.862 29.105  391.135   39.416  380.901   55.304  401.701   56.193  548.863 42.056  564.019 41.559  -15.15588      59.12620 
1 1 1 -1  -12 4  o 526.175 19.717  337.814   25.003  333.736   38.212  340.867   33.063  519.092 30.627  526.449 26.096  -7.356934      40.23669 
1 1 1 -1  -12 5  f 346.836 14.206  146.169   11.870  146.795   15.490  145.278   18.477  346.777 18.569  344.116 22.362  2.661102       29.06695 
1 1 1 -1  -12 6  o 291.432 21.043  104.159   14.706  104.159   14.706  0.0000    0.0000  291.432 21.043  ?       ?       0.000000       21.04317 
1 1 1 -1  -12 7  f 476.750 20.738  277.763   23.812  279.981   33.072  275.375   34.314  475.928 28.920  471.443 30.309  4.485352       41.89246 
1 1 1 -1  -12 8  o 436.510 21.656  233.172   22.751  226.813   28.513  244.315   37.745  428.656 27.700  441.805 35.691  -13.14954      45.17912 
1 1 1 -1  -12 9  o 176.692 20.126  38.526    8.4325  0.0000    0.0000  38.526    8.4325  ?       ?       176.692 20.126  0.000000       20.12632 
1 1 1 -1  -12 10 o 327.279 15.645  130.312   12.326  116.475   15.388  155.085   20.590  308.428 20.787  355.284 24.148  -46.85651      31.86297 
1 1 1 -1  -12 11 o 570.667 30.729  402.103   42.180  390.653   58.939  414.125   60.389  555.843 44.287  572.534 44.028  -16.69177      62.44782 
1 1 1 -1  -12 12 o 522.794 23.519  334.140   29.608  332.262   38.794  336.761   45.823  518.878 31.112  520.178 36.724  -1.299988      48.13114 
1 1 1 -1  -12 13 o 210.811 28.478  55.327    14.124  55.327    14.124  0.0000    0.0000  210.811 28.478  ?       ?       0.000000       28.47818 
1 1 1 -1  -12 14 o 371.994 17.933  168.225   16.058  242.420   22.948  97.046    22.477  446.118 21.369  279.184 34.052  166.9348       40.20158 
1 1 1 -1  -12 15 o 415.348 22.347  210.190   22.326  187.271   33.417  228.667   30.005  389.040 35.987  431.956 28.939  -42.91669      46.17940 
1 1 1 -1  -12 16 o 291.260 31.647  104.771   21.896  0.0000    0.0000  104.771   21.896  ?       ?       291.260 31.647  0.000000       31.64655 
1 1 1 -1  -12 17 o 720.716 25.384  632.231   44.100  579.302   61.427  688.524   63.350  686.577 37.198  749.378 35.113  -62.80054      51.15282 
1 1 1 -1  -12 18 o 228.077 17.571  63.379    9.6005  62.818    15.691  63.715    12.137  225.155 29.581  228.038 22.333  -2.883011      37.06460 
1 1 1 -1  -12 19 o 541.296 40.782  362.742   52.903  362.742   52.903  0.0000    0.0000  541.296 40.782  ?       ?       0.000000       40.78191 
1 1 1 -1  -12 20 o 531.361 22.896  343.873   29.302  342.921   40.656  344.902   42.270  528.396 32.021  529.578 33.229  -1.181641      46.14645 
1 1 1 -1  -12 21 o 1306.34 48.271  2135.37   151.977 2107.52   199.337 2174.03   234.864 1279.96 64.718  1285.16 76.037  -5.203857      99.84967 
1 1 1 -1  -12 22 o 701.757 41.975  613.861   70.790  0.0000    0.0000  613.861   70.790  ?       ?       701.757 41.975  0.000000       41.97510 
1 1 1 -1  -12 23 o 537.571 26.189  354.080   33.886  331.272   54.251  368.671   43.392  512.932 44.242  546.190 33.062  -33.25775      55.23046 
1 1 1 -1  -12 24 o 321.218 23.866  126.724   18.376  118.108   24.454  137.898   27.850  307.481 33.483  331.914 35.296  -24.43304      48.65079 
1 1 1 -1  -12 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -12 26 o 567.528 35.651  405.535   48.601  405.535   48.601  0.0000    0.0000  567.528 35.651  ?       ?       0.000000       35.65148 
1 1 1 -1  -12 27 o 215.901 18.232  57.363    9.4144  48.415    12.080  71.202    15.024  196.162 26.160  238.362 26.559  -42.20007      37.27859 
1 1 1 -1  -12 28 o 250.993 20.540  77.989    12.338  68.656    18.427  85.574    16.610  230.364 34.167  260.807 26.760  -30.44228      43.39872 
1 1 1 -1  -12 29 o 80.264  34.676  0.0927    12.289  0.0000    0.0000  0.0927    12.289  ?       ?       80.264  34.676  0.000000       34.67606 
1 1 1 -1  -12 30 o 90.960  29.216  10.440    7.2738  9.1638    9.1297  12.657    12.036  90.038  32.624  103.596 37.469  -13.55748      49.68150 
1 1 1 -1  -12 31 o 272.838 20.627  93.308    13.486  77.565    19.939  106.581   18.309  240.197 35.448  288.277 26.607  -48.07985      44.32296 
1 1 1 -1  -12 32 o 233.910 33.510  73.857    18.384  73.857    18.384  0.0000    0.0000  233.910 33.510  ?       ?       0.000000       33.50974 
1 1 1 -1  -12 33 o 291.753 22.467  108.985   15.703  113.716   23.839  105.359   20.871  286.752 35.171  279.387 31.490  7.365662       47.20850 
1 1 1 -1  -12 34 o 165.088 25.339  36.214    9.7770  43.434    13.816  28.971    13.838  175.249 33.880  138.898 39.434  36.35031       51.98953 
1 1 1 -1  -12 35 o 86.106  35.512  6.7615    11.947  60.783    50.937  3.6167    12.290  155.210 68.720  81.371  34.910  73.83919       77.07866 
1 1 1 -1  -12 36 o 151.760 28.329  32.107    9.9978  41.428    12.117  12.223    17.697  171.166 30.437  101.776 42.696  69.39012       52.43446 
1 1 1 -1  -11 1  o 467.253 26.949  269.169   30.271  0.0000    0.0000  269.169   30.271  ?       ?       467.253 26.949  0.000000       26.94862 
1 1 1 -1  -11 2  o 417.331 17.672  212.221   17.765  219.583   24.907  204.597   25.346  422.719 24.511  407.571 25.893  15.14758       35.65386 
1 1 1 -1  -11 3  o 394.791 14.158  189.296   13.472  176.612   18.801  202.682   19.314  380.017 20.570  407.386 19.696  -27.36899      28.47890 
1 1 1 -1  -11 4  o 471.237 21.897  271.724   24.844  277.967   31.301  261.096   40.841  474.828 27.422  456.054 37.422  18.77408       46.39391 
1 1 1 -1  -11 5  f 428.344 33.719  228.838   34.589  228.838   34.589  0.0000    0.0000  428.344 33.719  ?       ?       0.000000       33.71888 
1 1 1 -1  -11 6  f 493.558 22.721  298.346   27.001  288.735   43.425  304.404   34.476  479.479 37.820  496.370 28.894  -16.89044      47.59436 
1 1 1 -1  -11 7  o 271.172 17.907  89.844    11.657  74.821    17.842  101.033   15.399  244.303 30.944  286.695 22.426  -42.39207      38.21603 
1 1 1 -1  -11 8  o 324.231 25.298  129.673   19.646  0.0000    0.0000  129.673   19.646  ?       ?       324.231 25.298  0.000000       25.29784 
1 1 1 -1  -11 9  o 366.246 16.564  163.383   14.608  151.016   20.339  176.561   20.995  350.283 24.199  379.204 23.041  -28.92105      33.41434 
1 1 1 -1  -11 10 o 658.127 28.048  534.128   44.462  542.511   62.499  525.539   63.266  656.457 39.620  645.260 40.822  11.19690       56.88704 
1 1 1 -1  -11 11 o 263.989 15.326  84.886    9.7256  79.525    12.350  93.639    15.780  254.618 20.258  275.599 23.954  -20.98071      31.37178 
1 1 1 -1  -11 12 o 191.163 28.047  45.802    12.559  45.802    12.559  0.0000    0.0000  191.163 28.047  ?       ?       0.000000       28.04745 
1 1 1 -1  -11 13 o 244.765 14.221  72.861    8.3676  104.137   12.740  49.133    11.097  292.175 18.151  199.288 23.516  92.88759       29.70605 
1 1 1 -1  -11 14 o 543.686 25.184  361.562   32.966  315.004   52.833  391.245   42.186  500.537 44.174  563.692 31.119  -63.15466      54.03488 
1 1 1 -1  -11 15 o 464.765 32.016  265.946   35.705  0.0000    0.0000  265.946   35.705  ?       ?       464.765 32.016  0.000000       32.01639 
1 1 1 -1  -11 16 o 361.317 22.987  159.285   19.948  158.450   23.916  161.193   36.159  359.488 27.772  358.952 42.553  0.5364380      50.81329 
1 1 1 -1  -11 17 o 708.119 26.568  611.015   45.340  588.290   59.436  642.645   70.121  692.198 35.687  721.866 40.397  -29.66760      53.90253 
1 1 1 -1  -11 18 o 463.034 29.071  262.208   32.333  262.208   32.333  0.0000    0.0000  463.034 29.071  ?       ?       0.000000       29.07079 
1 1 1 -1  -11 19 o 525.340 26.304  336.631   33.255  346.008   39.995  315.627   59.859  531.489 31.309  501.840 50.074  29.64886       59.05649 
1 1 1 -1  -11 20 o 515.453 28.916  325.175   35.840  338.255   49.210  310.401   52.301  522.777 39.278  499.143 43.846  23.63348       58.86637 
1 1 1 -1  -11 21 o 375.106 19.091  171.187   17.232  180.602   25.717  163.514   23.215  383.629 27.959  365.242 26.508  18.38696       38.52728 
1 1 1 -1  -11 22 o 611.965 44.660  468.876   65.528  0.0000    0.0000  468.876   65.528  ?       ?       611.965 44.660  0.000000       44.65995 
1 1 1 -1  -11 23 o 831.763 37.833  858.224   75.772  858.574   116.977 857.971   99.458  815.768 59.811  823.239 50.282  -7.470581      78.13866 
1 1 1 -1  -11 24 o 383.190 21.959  179.567   20.229  150.124   32.269  198.630   25.965  345.177 39.429  401.811 26.922  -56.63336      47.74347 
1 1 1 -1  -11 25 o 303.349 35.240  115.801   25.329  115.801   25.329  0.0000    0.0000  303.349 35.240  ?       ?       0.000000       35.24018 
1 1 1 -1  -11 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -11 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -11 28 o 318.684 38.026  131.901   28.680  0.0000    0.0000  131.901   28.680  ?       ?       318.684 38.026  0.000000       38.02620 
1 1 1 -1  -11 29 o 72.268  28.242  4.2787    7.1359  4.0188    8.3413  4.9882    13.781  75.464  30.201  92.537  38.151  -17.07368      48.65787 
1 1 1 -1  -11 30 o 152.646 25.063  29.953    8.9159  27.089    10.726  36.357    16.039  142.577 31.953  161.829 41.008  -19.25151      51.98721 
1 1 1 -1  -11 31 o 145.538 31.121  28.348    10.604  28.348    10.604  0.0000    0.0000  145.538 31.121  ?       ?       0.000000       31.12121 
1 1 1 -1  -11 32 o 377.155 28.191  184.985   25.483  171.892   32.813  204.883   40.453  352.049 39.275  376.774 45.385  -24.72421      60.01908 
1 1 1 -1  -11 33 o 167.136 21.788  35.964    8.5823  41.763    11.142  27.505    13.457  177.627 26.817  137.460 38.842  40.16765       47.20022 
1 1 1 -1  -11 34 o 215.795 30.174  63.532    15.291  0.0000    0.0000  63.532    15.291  ?       ?       215.795 30.174  0.000000       30.17375 
1 1 1 -1  -11 35 o 129.486 27.203  23.061    8.2331  25.635    10.938  19.695    12.506  132.523 34.017  114.892 38.391  17.63085       51.29311 
1 1 1 -1  -11 36 o 164.420 25.256  36.598    9.7053  38.771    11.912  32.308    16.739  164.992 31.044  138.942 44.287  26.05037       54.08404 
1 1 1 -1  -10 1  o 340.181 28.646  143.225   23.308  0.0000    0.0000  143.225   23.308  ?       ?       340.181 28.646  0.000000       28.64633 
1 1 1 -1  -10 2  o 166.021 11.518  33.525    4.5878  32.351    5.6340  35.836    7.9041  162.707 14.494  170.517 19.553  -7.810059      24.33964 
1 1 1 -1  -10 3  o 332.142 14.496  133.994   11.596  126.711   16.321  141.417   16.478  321.845 21.122  340.277 20.148  -18.43225      29.19037 
1 1 1 -1  -10 4  o 279.177 17.970  95.080    12.047  95.080    12.047  0.0000    0.0000  279.177 17.970  ?       ?       0.000000       17.96988 
1 1 1 -1  -10 5  o 136.325 9.9541  22.598    3.2535  19.376    4.4002  26.483    4.8325  125.561 14.800  147.204 13.757  -21.64297      20.20627 
1 1 1 -1  -10 6  o 93.055  20.766  10.957    4.5466  9.6005    4.7665  24.650    15.146  87.104  22.506  139.404 41.745  -52.30050      47.42556 
1 1 1 -1  -10 7  o 339.518 22.341  141.228   18.211  0.0000    0.0000  141.228   18.211  ?       ?       339.518 22.341  0.000000       22.34098 
1 1 1 -1  -10 8  o 179.395 18.054  39.524    7.7130  38.059    10.467  41.264    11.410  174.495 25.607  181.546 26.840  -7.051224      37.09591 
1 1 1 -1  -10 9  o 140.414 15.870  24.244    5.2856  18.660    7.9521  28.663    7.0744  120.858 27.829  152.146 19.723  -31.28782      34.10983 
1 1 1 -1  -10 10 o 244.165 15.176  72.653    8.9017  68.653    11.282  79.252    14.490  236.492 19.945  253.332 23.977  -16.83971      31.18848 
1 1 1 -1  -10 11 o 467.778 28.717  270.750   32.274  270.750   32.274  0.0000    0.0000  467.778 28.717  ?       ?       0.000000       28.71681 
1 1 1 -1  -10 12 o 245.400 16.001  73.464    9.4280  102.804   17.096  60.641    11.302  288.610 24.775  221.880 21.363  66.72964       32.71350 
1 1 1 -1  -10 13 o 159.538 14.728  31.138    5.6087  31.227    8.3732  31.066    7.5536  158.375 22.534  158.425 20.209  -0.4991150E-01 30.26844 
1 1 1 -1  -10 14 o 184.248 19.592  41.756    8.5814  0.0000    0.0000  41.756    8.5814  ?       ?       184.248 19.592  0.000000       19.59197 
1 1 1 -1  -10 15 o 380.277 18.662  176.021   17.081  176.111   22.100  175.888   26.921  379.296 24.261  377.739 29.760  1.556946       38.39616 
1 1 1 -1  -10 16 o 345.018 19.741  144.956   16.375  152.972   21.872  134.733   24.701  353.391 25.814  330.358 31.346  23.03256       40.60696 
1 1 1 -1  -10 17 o 366.667 18.697  163.402   16.496  178.515   24.363  150.607   22.417  382.011 26.582  350.711 26.676  31.29953       37.65943 
1 1 1 -1  -10 18 o 620.659 35.988  473.245   53.694  473.245   53.694  0.0000    0.0000  620.659 35.988  ?       ?       0.000000       35.98780 
1 1 1 -1  -10 19 o 450.294 21.808  246.642   23.638  212.790   34.054  278.117   32.836  415.765 34.230  476.956 28.648  -61.19174      44.63630 
1 1 1 -1  -10 20 o 814.086 37.552  815.695   73.605  856.170   94.218  752.308   117.908 829.483 47.244  767.697 64.204  61.78571       79.71322 
1 1 1 -1  -10 21 o 657.783 35.853  533.277   56.722  0.0000    0.0000  533.277   56.722  ?       ?       657.783 35.853  0.000000       35.85339 
1 1 1 -1  -10 22 o 223.197 17.969  60.826    9.6011  48.618    15.463  68.487    12.248  196.276 33.854  236.342 21.708  -40.06583      40.21627 
1 1 1 -1  -10 23 o 379.590 24.541  176.478   22.369  188.838   29.349  159.348   34.553  390.971 31.356  355.997 40.947  34.97464       51.57446 
1 1 1 -1  -10 24 o 350.954 62.511  163.956   51.022  163.956   51.022  0.0000    0.0000  350.954 62.511  ?       ?       0.000000       62.51054 
1 1 1 -1  -10 25 o 311.551 23.988  119.428   17.904  113.023   24.009  127.451   26.873  300.272 33.701  318.428 35.562  -18.15662      48.99368 
1 1 1 -1  -10 26 o 158.188 19.323  30.972    7.2264  23.398    8.8027  46.626    12.655  135.341 27.869  192.467 28.060  -57.12601      39.54816 
1 1 1 -1  -10 27 o 189.773 30.170  45.888    13.360  0.0000    0.0000  45.888    13.360  ?       ?       189.773 30.170  0.000000       30.17007 
1 1 1 -1  -10 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -10 29 o 233.565 19.197  67.586    10.729  56.827    15.780  76.837    14.632  209.134 32.292  247.078 24.868  -37.94411      40.75791 
1 1 1 -1  -10 30 o 134.029 29.926  23.758    9.4383  23.758    9.4383  0.0000    0.0000  134.029 29.926  ?       ?       0.000000       29.92633 
1 1 1 -1  -10 31 o 333.816 26.804  142.690   21.420  142.098   28.561  143.452   32.383  324.926 37.071  321.197 42.827  3.728027       56.64279 
1 1 1 -1  -10 32 o 197.847 22.212  49.909    10.427  58.060    12.792  33.776    17.997  211.838 25.527  150.881 45.577  60.95732       52.23844 
1 1 1 -1  -10 33 o 151.138 42.233  34.174    16.003  0.0000    0.0000  34.174    16.003  ?       ?       151.138 42.233  0.000000       42.23336 
1 1 1 -1  -10 34 o 85.525  26.390  9.7528    5.9919  11.480    6.7192  3.0429    13.242  92.041  27.859  83.531  36.041  8.510056       45.55306 
1 1 1 -1  -10 35 o 178.718 21.053  41.514    8.9098  39.018    11.903  44.695    13.437  166.900 30.670  177.373 32.579  -10.47267      44.74402 
1 1 1 -1  -10 36 o 157.054 30.257  34.954    11.056  34.954    11.056  0.0000    0.0000  157.054 30.257  ?       ?       0.000000       30.25695 
1 1 1 -1  -9  1  o 191.834 10.681  44.651    4.9271  38.781    6.6031  52.024    7.4008  178.191 15.503  206.653 14.935  -28.46190      21.52668 
1 1 1 -1  -9  2  o 580.813 23.300  411.666   32.606  408.111   45.942  415.273   46.282  575.099 33.231  580.158 33.182  -5.058716      46.96094 
1 1 1 -1  -9  3  o 380.285 21.380  176.453   19.550  176.453   19.550  0.0000    0.0000  380.285 21.380  ?       ?       0.000000       21.37957 
1 1 1 -1  -9  4  o 229.468 11.685  63.870    6.4519  61.913    8.6066  66.381    9.7485  225.443 15.915  233.270 17.436  -7.827087      23.60757 
1 1 1 -1  -9  5  o 374.452 15.845  170.271   14.291  109.048   21.701  217.160   18.991  296.700 30.740  422.502 18.665  -125.8026      35.96301 
1 1 1 -1  -9  6  o 518.498 37.744  334.133   46.924  0.0000    0.0000  334.133   46.924  ?       ?       518.498 37.744  0.000000       37.74430 
1 1 1 -1  -9  7  o 392.704 23.633  188.695   22.302  0.0000    0.0000  188.695   22.302  ?       ?       392.704 23.633  0.000000       23.63321 
1 1 1 -1  -9  8  o 547.070 20.237  364.609   26.682  354.411   40.801  372.230   35.269  535.810 31.683  550.947 26.594  -15.13660      41.36473 
1 1 1 -1  -9  9  o 303.161 15.800  111.819   11.524  104.437   15.091  122.143   17.848  291.951 21.563  315.413 23.610  -23.46185      31.97487 
1 1 1 -1  -9  10 o 361.623 20.231  159.846   17.592  159.846   17.592  0.0000    0.0000  361.623 20.231  ?       ?       0.000000       20.23106 
1 1 1 -1  -9  11 o 327.696 14.898  130.607   11.755  176.566   15.952  75.993    17.389  380.630 17.406  246.520 29.824  134.1104       34.53120 
1 1 1 -1  -9  12 o 154.395 18.901  29.463    6.8985  20.646    9.6843  38.547    9.8293  126.695 31.733  175.891 23.754  -49.19633      39.63876 
1 1 1 -1  -9  13 o 101.853 30.552  12.967    8.1075  0.0000    0.0000  12.967    8.1075  ?       ?       101.853 30.552  0.000000       30.55178 
1 1 1 -1  -9  14 o 433.765 19.093  229.441   19.946  223.289   28.942  235.006   27.526  425.319 28.348  437.073 26.206  -11.75369      38.60554 
1 1 1 -1  -9  15 o 337.560 15.495  138.475   12.594  132.453   18.035  144.208   17.595  328.815 22.861  343.479 21.323  -14.66357      31.26195 
1 1 1 -1  -9  16 o 425.908 24.941  221.853   25.533  213.923   35.219  230.640   37.071  415.448 35.452  431.335 35.925  -15.88632      50.47259 
1 1 1 -1  -9  17 o 372.379 22.153  169.040   19.826  169.040   19.826  0.0000    0.0000  372.379 22.153  ?       ?       0.000000       22.15291 
1 1 1 -1  -9  18 o 599.482 28.675  438.852   41.381  393.926   63.293  472.395   54.689  562.386 47.047  619.788 36.714  -57.40149      59.67687 
1 1 1 -1  -9  19 o 240.517 17.178  70.412    9.9090  66.374    16.453  72.711    12.412  231.434 30.164  243.901 21.293  -12.46713      36.92253 
1 1 1 -1  -9  20 o 736.002 42.921  670.618   75.935  0.0000    0.0000  670.618   75.935  ?       ?       736.002 42.921  0.000000       42.92096 
1 1 1 -1  -9  21 o 410.147 21.365  204.883   21.083  205.953   35.087  204.279   26.375  407.930 35.996  408.483 26.894  -0.5538940     44.93323 
1 1 1 -1  -9  22 o 270.577 18.442  89.248    11.975  77.023    18.941  97.389    15.457  248.610 32.321  281.987 22.901  -33.37708      39.61216 
1 1 1 -1  -9  23 o 255.791 29.904  81.237    18.119  81.237    18.119  0.0000    0.0000  255.791 29.904  ?       ?       0.000000       29.90370 
1 1 1 -1  -9  24 f 287.997 18.291  101.179   12.652  108.074   15.052  84.581    23.353  297.183 21.117  258.353 38.625  38.83044       44.02009 
1 1 1 -1  -9  25 o 177.213 18.704  38.630    7.8818  36.174    9.0517  46.331    16.029  170.690 22.514  190.117 36.245  -19.42764      42.66839 
1 1 1 -1  -9  26 o 216.631 35.801  60.103    18.070  0.0000    0.0000  60.103    18.070  ?       ?       216.631 35.801  0.000000       35.80091 
1 1 1 -1  -9  27 o 236.293 22.035  69.133    12.426  68.430    16.116  70.164    19.512  232.874 29.313  233.492 35.750  -0.6185608     46.23095 
1 1 1 -1  -9  28 o 54.507  23.723  -0.8400   5.8394  1.0496    6.6335  -7.3451   12.308  62.466  26.168  70.444  32.234  -7.978695      41.51849 
1 1 1 -1  -9  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -9  30 o 334.806 32.026  145.471   25.572  143.123   27.072  164.917   77.902  330.297 34.456  275.973 95.749  54.32355       101.7598 
1 1 1 -1  -9  31 o 140.871 21.515  25.311    7.0856  28.186    9.0446  20.743    11.400  146.969 26.464  123.285 36.040  23.68409       44.71276 
1 1 1 -1  -9  32 o 88.849  35.200  7.3985    11.219  0.0000    0.0000  7.3985    11.219  ?       ?       88.849  35.200  0.000000       35.20013 
1 1 1 -1  -9  33 o 161.417 21.977  33.633    8.3421  31.845    9.9228  37.942    15.405  154.203 27.671  160.881 39.868  -6.677658      48.52925 
1 1 1 -1  -9  34 o 100.025 27.770  13.726    6.9435  11.816    8.1554  18.757    13.238  93.634  30.994  113.966 39.474  -20.33192      50.18754 
1 1 1 -1  -9  35 o 127.011 56.540  23.790    34.952  23.790    34.952  0.0000    0.0000  127.011 56.540  ?       ?       0.000000       56.54010 
1 1 1 -1  -9  36 f 202.420 20.111  53.161    9.6981  61.083    13.623  45.020    13.810  211.196 27.360  175.646 33.793  35.55052       43.48005 
1 1 1 -1  -8  1  o 505.384 25.996  312.245   31.612  290.515   44.403  334.578   45.015  483.847 38.325  520.228 36.065  -36.38141      52.62582 
1 1 1 -1  -8  2  o 851.071 48.951  907.683   100.156 907.683   100.156 0.0000    0.0000  851.071 48.951  ?       ?       0.000000       48.95144 
1 1 1 -1  -8  3  o 1042.22 41.306  1345.52   103.727 1318.25   146.620 1372.84   146.765 1017.40 59.959  1039.40 58.726  -22.00482      83.92725 
1 1 1 -1  -8  4  o 895.966 38.666  991.703   83.441  845.336   117.680 1139.69   118.329 813.789 60.327  952.203 51.667  -138.4139      79.42773 
1 1 1 -1  -8  5  o 820.236 32.170  825.670   63.580  704.928   89.697  947.599   90.137  749.152 49.878  873.334 42.882  -124.1817      65.77699 
1 1 1 -1  -8  6  o 601.907 28.889  443.808   41.857  0.0000    0.0000  443.808   41.857  ?       ?       601.907 28.889  0.000000       28.88904 
1 1 1 -1  -8  7  o 580.193 23.162  410.418   32.379  405.445   45.723  415.420   45.858  573.690 33.154  580.836 32.836  -7.146545      46.66272 
1 1 1 -1  -8  8  o 614.474 26.935  462.196   39.860  432.817   64.067  480.751   50.915  587.049 45.560  624.202 33.914  -37.15265      56.79689 
1 1 1 -1  -8  9  o 373.598 22.631  170.670   20.317  170.670   20.317  0.0000    0.0000  373.598 22.631  ?       ?       0.000000       22.63113 
1 1 1 -1  -8  10 f 232.880 18.753  66.352    10.455  101.183   17.356  46.517    13.097  286.576 25.347  192.614 29.069  93.96150       38.56793 
1 1 1 -1  -8  11 o 283.508 13.431  97.649    9.1671  93.339    13.501  101.335   12.486  276.002 20.407  288.093 18.043  -12.09140      27.23933 
1 1 1 -1  -8  12 o 348.034 19.732  148.111   16.512  0.0000    0.0000  148.111   16.512  ?       ?       348.034 19.732  0.000000       19.73239 
1 1 1 -1  -8  13 o 619.899 32.385  477.726   48.299  436.402   103.033 489.364   54.678  554.813 79.164  625.062 36.391  -70.24921      87.12777 
1 1 1 -1  -8  14 o 262.548 15.586  83.993    9.8350  74.903    12.153  101.244   16.742  246.996 20.567  286.524 24.436  -39.52802      31.93919 
1 1 1 -1  -8  15 o 204.882 19.028  51.486    9.3045  51.096    12.164  52.035    14.445  202.855 25.393  203.573 30.314  -0.7183685     39.54414 
1 1 1 -1  -8  16 o 205.078 17.760  51.416    8.7065  51.416    8.7065  0.0000    0.0000  205.078 17.760  ?       ?       0.000000       17.75987 
1 1 1 -1  -8  17 o 215.678 18.986  56.860    9.7850  57.141    12.589  56.432    15.552  215.298 24.664  212.626 31.227  2.672699       39.79242 
1 1 1 -1  -8  18 o 537.738 22.175  351.658   28.726  326.679   41.795  374.024   39.548  515.712 33.755  552.997 29.732  -37.28442      44.98186 
1 1 1 -1  -8  19 o 519.848 36.619  332.623   45.664  0.0000    0.0000  332.623   45.664  ?       ?       519.848 36.619  0.000000       36.61879 
1 1 1 -1  -8  20 o 423.495 26.057  219.049   26.512  236.284   36.279  199.295   38.839  438.012 34.588  400.444 40.741  37.56824       53.44278 
1 1 1 -1  -8  21 o 112.993 21.978  16.037    5.7795  22.761    7.4108  5.5986    9.2335  134.884 23.618  83.568  32.273  51.31680       39.99179 
1 1 1 -1  -8  22 o 50.542  23.109  -4.2791   6.3095  -4.2791   6.3095  0.0000    0.0000  50.542  23.109  ?       ?       0.000000       23.10873 
1 1 1 -1  -8  23 f 194.407 27.563  47.096    12.574  50.433    13.050  3.8452    46.986  201.295 27.578  158.834 68.204  42.46155       73.56805 
1 1 1 -1  -8  24 o 419.448 23.243  215.261   23.445  209.847   35.693  219.369   31.092  410.155 36.425  421.342 30.778  -11.18631      47.68680 
1 1 1 -1  -8  25 o 197.860 19.938  48.161    9.3942  59.960    14.121  38.793    12.582  219.402 27.245  174.912 30.927  44.48997       41.21599 
1 1 1 -1  -8  26 o 148.215 31.334  28.232    10.861  25.754    43.394  28.397    11.218  169.749 68.553  148.470 32.223  21.27890       75.74858 
1 1 1 -1  -8  27 o 345.101 20.501  146.429   17.003  153.794   27.356  141.792   21.706  348.845 32.869  337.379 26.870  11.46631       42.45456 
1 1 1 -1  -8  28 o 194.793 15.243  46.544    7.1113  48.038    8.6555  43.442    12.474  197.211 18.392  184.359 28.982  12.85162       34.32515 
1 1 1 -1  -8  29 o 200.126 18.381  49.628    8.7816  49.628    8.7816  0.0000    0.0000  200.126 18.381  ?       ?       0.000000       18.38083 
1 1 1 -1  -8  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -8  31 o 42.365  19.311  -2.5767   4.3627  -4.1557   4.7102  6.9572    11.574  41.351  19.277  89.493  35.656  -48.14238      40.53291 
1 1 1 -1  -8  32 o 147.490 37.794  30.814    13.518  -9.7940   45.637  34.719    14.153  125.084 58.850  156.674 37.845  -31.59035      69.96870 
1 1 1 -1  -8  33 o 91.774  26.606  11.276    6.2363  11.961    7.8015  10.063    10.379  94.600  30.244  92.148  34.537  2.452209       45.90772 
1 1 1 -1  -8  34 o 188.041 19.902  45.316    8.8981  44.539    12.201  46.199    13.005  180.891 28.910  183.183 30.478  -2.291946      42.00850 
1 1 1 -1  -8  35 o 184.504 21.735  44.520    9.4960  41.075    11.706  51.150    16.239  172.058 29.225  184.931 37.654  -12.87224      47.66505 
1 1 1 -1  -8  36 o 59.635  24.159  2.7051    5.4082  4.6139    6.4229  -1.9456   10.026  68.205  26.752  66.022  29.765  2.183022       40.02065 
1 1 1 -1  -7  1  f 316.305 15.856  121.477   12.070  121.477   12.070  0.0000    0.0000  316.305 15.856  ?       ?       0.000000       15.85641 
1 1 1 -1  -7  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -7  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -7  4  o 326.583 14.333  129.340   11.274  106.648   14.568  163.210   17.799  295.721 20.533  366.177 20.212  -70.45612      28.81194 
1 1 1 -1  -7  5  o 322.733 20.049  126.882   15.544  0.0000    0.0000  126.882   15.544  ?       ?       322.733 20.049  0.000000       20.04927 
1 1 1 -1  -7  6  f 273.715 11.737  90.774    7.7377  92.598    10.167  88.263    11.929  276.100 15.313  269.151 18.469  6.949615       23.99148 
1 1 1 -1  -7  7  o 273.571 11.411  90.667    7.5203  81.940    10.496  99.874    10.780  259.471 16.847  286.717 15.633  -27.24615      22.98239 
1 1 1 -1  -7  8  o 774.315 55.851  761.395   103.706 761.395   103.706 0.0000    0.0000  774.315 55.851  ?       ?       0.000000       55.85131 
1 1 1 -1  -7  9  o 394.115 15.392  188.516   14.617  212.733   20.333  162.618   21.027  417.910 20.213  364.531 24.027  53.37943       31.39815 
1 1 1 -1  -7  10 o 405.212 17.553  199.700   17.131  212.128   30.960  194.216   20.567  414.392 31.175  398.863 21.437  15.52823       37.83411 
1 1 1 -1  -7  11 o 112.777 10.691  15.527    2.8761  17.729    4.2791  13.712    3.8844  119.970 15.108  105.159 15.787  14.81126       21.85151 
1 1 1 -1  -7  12 o 424.253 26.690  221.898   27.199  0.0000    0.0000  221.898   27.199  ?       ?       424.253 26.690  0.000000       26.69022 
1 1 1 -1  -7  13 o 292.010 16.727  104.013   11.743  99.606    19.389  106.566   14.758  282.854 28.793  294.741 20.875  -11.88763      35.56452 
1 1 1 -1  -7  14 o 136.854 15.004  23.004    4.8762  21.409    5.6369  27.748    9.7200  131.400 18.262  147.792 28.271  -16.39227      33.65672 
1 1 1 -1  -7  15 o 514.063 36.075  329.678   44.488  329.678   44.488  0.0000    0.0000  514.063 36.075  ?       ?       0.000000       36.07513 
1 1 1 -1  -7  16 o 268.892 15.677  87.959    10.133  93.721    12.161  74.875    18.325  277.215 18.273  244.913 31.738  32.30278       36.62182 
1 1 1 -1  -7  17 o 351.794 18.880  150.582   15.976  141.068   25.893  156.430   20.301  337.903 32.126  357.792 23.634  -19.88831      39.88315 
1 1 1 -1  -7  18 o 560.388 41.982  389.115   56.386  0.0000    0.0000  389.115   56.386  ?       ?       560.388 41.982  0.000000       41.98232 
1 1 1 -1  -7  19 o 570.933 25.297  397.038   34.782  380.754   46.010  418.754   53.134  556.958 34.385  583.160 37.946  -26.20282      51.20779 
1 1 1 -1  -7  20 o 648.359 31.107  514.365   48.549  516.713   78.312  512.898   61.874  642.689 50.887  644.630 39.954  -1.940552      64.69730 
1 1 1 -1  -7  21 o 780.708 39.045  752.608   73.360  744.450   117.423 757.830   93.952  762.025 64.430  777.726 50.308  -15.70166      81.74395 
1 1 1 -1  -7  22 o 264.911 28.852  86.768    18.155  86.768    18.155  0.0000    0.0000  264.911 28.852  ?       ?       0.000000       28.85227 
1 1 1 -1  -7  23 o 149.301 16.071  27.335    5.7017  26.998    6.8603  28.087    10.253  147.782 19.720  148.903 29.564  -1.121582      35.53744 
1 1 1 -1  -7  24 o 227.219 17.951  63.100    9.7670  57.043    14.651  67.945    13.104  213.738 29.151  234.858 23.423  -21.11986      37.39508 
1 1 1 -1  -7  25 o 419.958 27.524  217.535   27.752  0.0000    0.0000  217.535   27.752  ?       ?       419.958 27.524  0.000000       27.52361 
1 1 1 -1  -7  26 o 91.457  24.787  10.619    5.6084  8.9194    6.7736  14.323    10.001  86.404  28.229  107.718 34.222  -21.31481      44.36176 
1 1 1 -1  -7  27 f 249.574 17.881  76.443    10.702  66.794    16.173  83.960    14.275  229.780 29.859  260.281 22.952  -30.50105      37.66079 
1 1 1 -1  -7  28 o 317.899 34.399  129.689   25.980  129.689   25.980  0.0000    0.0000  317.899 34.399  ?       ?       0.000000       34.39870 
1 1 1 -1  -7  29 o 214.809 20.624  57.507    10.564  55.233    13.413  61.222    17.145  208.042 27.369  216.243 33.959  -8.200394      43.61508 
1 1 1 -1  -7  30 o 194.401 20.420  47.372    9.4410  43.168    11.659  55.379    16.089  182.887 27.236  204.348 33.793  -21.46141      43.40228 
1 1 1 -1  -7  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -7  32 o 163.154 25.810  34.844    9.8286  34.844    9.8286  0.0000    0.0000  163.154 25.810  ?       ?       0.000000       25.81015 
1 1 1 -1  -7  33 o 161.957 22.257  33.982    8.4725  42.754    10.392  16.589    14.633  180.761 24.437  111.084 41.130  69.67676       47.84230 
1 1 1 -1  -7  34 o 113.919 28.152  17.930    7.6972  17.930    7.6972  0.0000    0.0000  113.919 28.152  ?       ?       0.000000       28.15164 
1 1 1 -1  -7  35 o 77.681  24.692  8.0065    5.2062  6.6928    6.6472  10.091    8.3733  75.072  27.735  87.585  31.305  -12.51311      41.82402 
1 1 1 -1  -6  1  o 405.709 31.459  202.377   30.573  202.377   30.573  0.0000    0.0000  405.709 31.459  ?       ?       0.000000       31.45931 
1 1 1 -1  -6  2  o 459.601 18.857  256.576   20.879  246.359   29.396  266.978   29.661  448.815 27.257  467.470 26.389  -18.65524      37.93884 
1 1 1 -1  -6  3  o 346.668 21.321  146.462   17.758  112.535   24.840  181.927   25.396  301.078 34.814  385.393 27.475  -84.31525      44.34946 
1 1 1 -1  -6  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -6  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -6  6  o 388.143 14.537  182.611   13.598  169.013   20.844  192.686   17.942  372.158 23.317  398.192 18.716  -26.03427      29.89946 
1 1 1 -1  -6  7  o 473.574 35.628  276.796   40.436  276.796   40.436  0.0000    0.0000  473.574 35.628  ?       ?       0.000000       35.62815 
1 1 1 -1  -6  8  o 503.379 38.028  313.824   45.872  313.824   45.872  0.0000    0.0000  503.379 38.028  ?       ?       0.000000       38.02774 
1 1 1 -1  -6  9  o 374.458 16.177  170.255   14.590  213.606   21.210  131.317   20.101  418.718 21.049  327.202 25.651  91.51599       33.18229 
1 1 1 -1  -6  10 o 528.019 22.391  340.038   28.478  324.191   40.280  355.876   40.269  512.560 32.722  537.651 31.157  -25.09167      45.18272 
1 1 1 -1  -6  11 o 380.736 31.479  179.534   28.677  0.0000    0.0000  179.534   28.677  ?       ?       380.736 31.479  0.000000       31.47903 
1 1 1 -1  -6  12 o 282.487 13.251  96.931    9.0119  82.969    14.330  106.064   11.591  259.575 23.108  295.063 16.335  -35.48788      28.29885 
1 1 1 -1  -6  13 o 290.710 13.984  102.760   9.7856  105.873   13.711  99.529    13.970  294.117 19.419  284.915 20.446  9.202087       28.19768 
1 1 1 -1  -6  14 o 733.205 42.130  680.359   74.261  680.359   74.261  0.0000    0.0000  733.205 42.130  ?       ?       0.000000       42.12969 
1 1 1 -1  -6  15 o 150.394 11.814  27.558    4.2551  28.081    5.6067  26.846    6.5345  151.318 15.570  147.373 18.793  3.944290       24.40456 
1 1 1 -1  -6  16 o 290.373 18.631  102.851   12.992  107.597   17.353  96.795    19.599  295.926 24.508  279.444 29.496  16.48224       38.34899 
1 1 1 -1  -6  17 o 497.334 41.194  307.905   49.017  0.0000    0.0000  307.905   49.017  ?       ?       497.334 41.194  0.000000       41.19355 
1 1 1 -1  -6  18 o 195.697 17.946  46.795    8.3844  -3.1999   35.734  49.707    8.6251  135.405 58.812  201.752 17.893  -66.34679      61.47416 
1 1 1 -1  -6  19 o 774.406 31.298  732.953   58.394  703.913   89.497  754.480   77.055  751.923 49.578  782.315 40.940  -30.39160      64.29666 
1 1 1 -1  -6  20 o 565.989 36.571  394.348   49.704  350.922   70.777  436.605   69.817  526.654 56.550  591.083 49.376  -64.42877      75.07265 
1 1 1 -1  -6  21 o 786.615 52.162  777.387   98.500  777.387   98.500  0.0000    0.0000  786.615 52.162  ?       ?       0.000000       52.16214 
1 1 1 -1  -6  22 o 108.511 18.681  14.690    4.7173  15.577    5.0923  9.3288    12.524  111.658 19.606  100.634 37.891  11.02376       42.66301 
1 1 1 -1  -6  23 o 362.478 20.082  160.190   17.505  136.301   21.336  209.390   30.620  332.934 26.770  411.965 31.014  -79.03140      40.96972 
1 1 1 -1  -6  24 o 544.131 37.354  368.899   48.772  0.0000    0.0000  368.899   48.772  ?       ?       544.131 37.354  0.000000       37.35363 
1 1 1 -1  -6  25 o 501.520 25.005  308.868   30.181  294.816   51.721  316.124   37.164  480.894 45.074  505.270 30.610  -24.37567      54.48532 
1 1 1 -1  -6  26 o 132.766 21.021  22.066    6.5136  22.148    7.8780  21.887    11.580  132.015 25.643  130.078 35.767  1.937424       44.00906 
1 1 1 -1  -6  27 o 141.594 25.129  25.461    8.2754  25.461    8.2754  0.0000    0.0000  141.594 25.129  ?       ?       0.000000       25.12855 
1 1 1 -1  -6  28 o 250.768 20.501  77.865    12.303  68.729    15.708  92.367    19.790  232.737 28.553  269.170 31.021  -36.43304      42.16096 
1 1 1 -1  -6  29 o 191.388 23.881  46.299    10.795  42.869    11.252  86.005    38.283  183.240 26.177  234.760 65.218  -51.51939      70.27531 
1 1 1 -1  -6  30 o 246.654 25.789  77.526    15.130  0.0000    0.0000  77.526    15.130  ?       ?       246.654 25.789  0.000000       25.78933 
1 1 1 -1  -6  31 o 270.938 21.656  92.553    14.047  93.573    19.222  91.383    20.579  267.137 30.342  261.908 33.298  5.229065       45.04865 
1 1 1 -1  -6  32 o 124.221 51.749  17.137    25.727  10.638    43.656  20.595    31.843  134.216 61.143  133.259 56.654  0.9566040      83.35535 
1 1 1 -1  -6  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -6  34 o 128.106 22.722  21.703    6.7702  21.667    8.1987  21.780    12.004  125.495 27.794  121.270 37.340  4.225052       46.54852 
1 1 1 -1  -6  35 o 133.348 21.969  23.556    6.8264  34.920    8.6255  4.5059    11.167  162.498 22.597  79.840  33.729  82.65802       40.59895 
1 1 1 -1  -5  1  o 773.052 38.309  736.723   71.275  746.171   100.602 727.202   100.995 769.926 54.474  759.466 55.464  10.46051       77.74131 
1 1 1 -1  -5  2  o 289.977 15.005  102.068   10.469  66.744    14.672  138.705   14.942  232.610 26.604  337.746 18.394  -105.1363      32.34420 
1 1 1 -1  -5  3  o 183.138 12.108  40.739    5.3232  0.0000    0.0000  40.739    5.3232  ?       ?       183.138 12.108  0.000000       12.10757 
1 1 1 -1  -5  4  o 789.119 34.568  764.706   65.697  747.980   83.757  791.451   105.914 775.907 44.905  792.222 55.732  -16.31421      71.57166 
1 1 1 -1  -5  5  o 545.282 19.448  361.129   25.562  351.354   39.437  368.210   33.567  535.412 30.638  549.435 25.374  -14.02264      39.78077 
1 1 1 -1  -5  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -5  8  f 236.112 15.063  67.775    8.5418  110.167   15.067  47.698    10.369  300.496 20.899  196.903 22.199  103.5935       30.48901 
1 1 1 -1  -5  9  o 399.950 17.785  194.367   17.130  181.122   24.512  207.008   23.947  384.476 26.571  411.650 24.203  -27.17380      35.94181 
1 1 1 -1  -5  10 o 422.448 24.995  218.362   25.378  0.0000    0.0000  218.362   25.378  ?       ?       422.448 24.995  0.000000       24.99521 
1 1 1 -1  -5  11 o 358.967 15.896  156.589   13.742  155.530   20.082  157.520   18.845  356.354 23.473  358.980 21.848  -2.625641      32.06751 
1 1 1 -1  -5  12 o 418.793 18.422  213.720   18.580  199.277   25.214  230.883   27.485  402.451 26.091  433.215 26.405  -30.76404      37.12103 
1 1 1 -1  -5  13 o 481.726 31.294  288.189   36.198  288.189   36.198  0.0000    0.0000  481.726 31.294  ?       ?       0.000000       31.29397 
1 1 1 -1  -5  14 o 507.939 26.592  317.943   32.496  265.255   44.535  377.935   47.522  457.482 40.749  549.344 36.031  -91.86249      54.39384 
1 1 1 -1  -5  15 o 222.047 17.542  60.306    9.3273  59.346    12.571  61.481    13.912  218.975 24.182  222.406 26.426  -3.430984      35.82006 
1 1 1 -1  -5  16 o 169.232 13.234  34.894    5.3638  34.090    6.3182  36.969    10.150  166.915 15.870  172.243 25.150  -5.327911      29.73794 
1 1 1 -1  -5  17 o 140.634 27.399  24.942    8.9681  0.0000    0.0000  24.942    8.9681  ?       ?       140.634 27.399  0.000000       27.39910 
1 1 1 -1  -5  18 o 47.461  19.604  0.7396    3.6482  4.4517    4.5155  -6.2376   6.1907  65.019  23.015  46.796  21.908  18.22271       31.77512 
1 1 1 -1  -5  19 o 459.123 26.752  257.319   29.524  250.318   41.206  264.705   42.324  450.193 38.275  463.055 38.199  -12.86221      54.07475 
1 1 1 -1  -5  20 o 438.586 28.907  235.499   30.438  235.499   30.438  0.0000    0.0000  438.586 28.907  ?       ?       0.000000       28.90714 
1 1 1 -1  -5  21 o 307.966 22.635  115.900   16.712  96.875    23.905  134.085   23.371  278.536 36.421  330.018 29.649  -51.48196      46.96354 
1 1 1 -1  -5  22 o 346.237 21.736  146.338   18.077  126.730   25.797  165.257   25.340  319.447 33.970  366.534 28.869  -47.08633      44.57940 
1 1 1 -1  -5  23 o 106.258 38.030  12.044    12.361  0.0000    0.0000  12.044    12.361  ?       ?       106.258 38.030  0.000000       38.03013 
1 1 1 -1  -5  24 o 205.178 19.963  51.701    9.7636  46.989    12.252  59.898    16.161  194.122 26.863  218.446 31.557  -24.32402      41.44247 
1 1 1 -1  -5  25 o 941.806 47.215  1131.95   107.013 1035.40   171.793 1193.17   136.795 851.808 84.657  951.635 59.844  -99.82629      103.6736 
1 1 1 -1  -5  26 o 271.182 31.664  92.661    20.341  92.661    20.341  0.0000    0.0000  271.182 31.664  ?       ?       0.000000       31.66381 
1 1 1 -1  -5  27 o 414.826 26.157  214.012   26.062  207.845   39.342  218.835   34.792  400.202 41.312  414.716 35.078  -14.51428      54.19490 
1 1 1 -1  -5  28 o 347.028 22.623  149.529   18.851  142.942   26.448  156.330   26.875  333.975 33.242  350.019 32.163  -16.04337      46.25505 
1 1 1 -1  -5  29 o 283.408 24.964  101.271   16.906  0.0000    0.0000  101.271   16.906  ?       ?       283.408 24.964  0.000000       24.96385 
1 1 1 -1  -5  30 o 114.527 21.240  16.817    5.6566  20.009    6.3766  5.0296    12.255  124.963 21.936  87.774  36.059  37.18873       42.20723 
1 1 1 -1  -5  31 o 240.841 21.590  73.324    12.421  74.158    16.882  72.339    18.339  237.338 30.143  232.046 33.722  5.291656       45.22975 
1 1 1 -1  -5  32 o 112.698 26.423  17.020    7.0637  17.020    7.0637  0.0000    0.0000  112.698 26.423  ?       ?       0.000000       26.42338 
1 1 1 -1  -5  33 o 80.816  37.586  -8.3469   17.742  -22.9829  34.586  -3.1199   20.669  100.153 48.243  91.840  41.928  8.312965       63.91610 
1 1 1 -1  -5  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -5  35 o 57.934  26.619  -4.0713   8.5126  0.0000    0.0000  -4.0713   8.5126  ?       ?       57.934  26.619  0.000000       26.61945 
1 1 1 -1  -4  1  o 548.364 28.005  367.583   36.953  131.238   77.766  436.513   41.997  309.092 95.018  597.374 29.209  -288.2813      99.40594 
1 1 1 -1  -4  2  o 589.469 27.896  424.576   39.586  0.0000    0.0000  424.576   39.586  ?       ?       589.469 27.896  0.000000       27.89581 
1 1 1 -1  -4  3  o 726.642 24.893  643.214   43.606  635.503   61.621  650.949   61.714  718.861 35.617  727.708 35.232  -8.846497      50.09879 
1 1 1 -1  -4  4  o 431.483 18.401  226.129   19.124  217.792   27.032  234.483   27.059  422.003 26.669  438.134 25.695  -16.13101      37.03339 
1 1 1 -1  -4  5  o 422.304 23.311  217.442   23.675  202.852   33.336  232.290   33.628  405.447 34.380  434.592 32.282  -29.14557      47.16043 
1 1 1 -1  -4  6  o 433.715 26.683  230.014   27.804  230.014   27.804  0.0000    0.0000  433.715 26.683  ?       ?       0.000000       26.68303 
1 1 1 -1  -4  7  o 357.651 16.230  155.253   13.977  180.823   17.674  112.568   22.836  385.663 19.042  301.784 31.821  83.87805       37.08349 
1 1 1 -1  -4  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -4  9  o 315.253 28.085  122.249   21.152  0.0000    0.0000  122.249   21.152  ?       ?       315.253 28.085  0.000000       28.08522 
1 1 1 -1  -4  10 o 482.297 26.030  284.619   30.196  282.284   42.377  287.027   43.038  477.032 37.088  480.951 37.358  -3.918945      52.64142 
1 1 1 -1  -4  11 o 369.679 15.908  166.041   14.165  169.860   18.065  159.945   22.822  373.198 20.125  360.771 26.385  12.42709       33.18419 
1 1 1 -1  -4  12 o 105.059 14.290  13.626    3.5306  13.212    4.6880  14.169    5.3667  102.500 19.659  105.903 21.720  -3.402893      29.29556 
1 1 1 -1  -4  13 o 313.584 25.232  121.351   18.941  121.351   18.941  0.0000    0.0000  313.584 25.232  ?       ?       0.000000       25.23156 
1 1 1 -1  -4  14 o 700.240 36.664  613.890   61.767  591.016   87.081  637.050   87.625  673.159 54.037  700.755 52.168  -27.59601      75.10976 
1 1 1 -1  -4  15 o 512.822 28.695  324.399   35.385  336.659   49.988  312.086   50.095  517.136 40.358  496.873 42.158  20.26373       58.36173 
1 1 1 -1  -4  16 o 318.491 27.025  124.934   20.584  0.0000    0.0000  124.934   20.584  ?       ?       318.491 27.025  0.000000       27.02492 
1 1 1 -1  -4  17 o 435.359 23.817  231.308   24.938  236.868   39.868  227.734   31.962  436.917 38.179  430.362 30.970  6.554779       49.16053 
1 1 1 -1  -4  18 o 623.204 36.247  477.590   54.301  490.840   77.557  464.849   76.051  625.945 51.785  608.847 52.244  17.09814       73.56011 
1 1 1 -1  -4  19 o 300.290 30.415  111.048   21.746  111.048   21.746  0.0000    0.0000  300.290 30.415  ?       ?       0.000000       30.41485 
1 1 1 -1  -4  20 o 236.242 18.555  68.063    10.498  65.984    14.312  70.484    15.445  231.421 26.069  239.061 27.246  -7.640945      37.70886 
1 1 1 -1  -4  21 o 698.192 34.156  599.443   57.399  593.892   75.656  606.972   88.108  689.994 45.674  693.745 53.008  -3.751282      69.97093 
1 1 1 -1  -4  22 o 140.830 32.255  25.285    10.730  0.0000    0.0000  25.285    10.730  ?       ?       140.830 32.255  0.000000       32.25459 
1 1 1 -1  -4  23 o 536.634 26.184  352.721   33.820  376.426   43.023  314.380   54.717  552.322 32.407  499.063 45.928  53.25946       56.21066 
1 1 1 -1  -4  24 o 411.650 21.471  207.081   21.264  208.235   26.627  205.048   35.331  411.362 26.960  405.000 36.526  6.362976       45.39832 
1 1 1 -1  -4  25 f 151.621 16.717  28.282    6.0179  28.282    6.0179  0.0000    0.0000  151.621 16.717  ?       ?       0.000000       16.71732 
1 1 1 -1  -4  26 f 190.651 24.013  45.368    10.808  46.748    11.296  30.411    37.181  193.376 24.763  166.975 64.686  26.40138       69.26435 
1 1 1 -1  -4  27 o 331.060 22.731  135.670   18.058  129.481   25.491  141.904   25.584  318.752 33.631  334.610 32.062  -15.85794      46.46523 
1 1 1 -1  -4  28 o 152.739 34.738  30.938    12.519  0.0000    0.0000  30.938    12.519  ?       ?       152.739 34.738  0.000000       34.73844 
1 1 1 -1  -4  29 o 331.068 22.952  137.282   18.232  138.392   25.479  136.117   26.099  326.425 32.774  322.864 33.992  3.561096       47.21865 
1 1 1 -1  -4  30 o 146.924 19.833  27.256    6.8553  33.038    8.1857  13.679    12.544  161.398 21.545  106.100 38.269  55.29833       43.91709 
1 1 1 -1  -4  31 o 100.636 25.258  13.401    6.1264  13.401    6.1264  0.0000    0.0000  100.636 25.258  ?       ?       0.000000       25.25829 
1 1 1 -1  -4  32 o 130.814 19.725  21.939    6.0360  23.252    7.2398  18.946    10.932  133.286 23.349  116.135 35.611  17.15137       42.58287 
1 1 1 -1  -4  33 o 321.210 18.069  130.070   13.956  127.564   25.182  131.181   16.766  300.982 35.327  319.469 21.870  -18.48740      41.54863 
1 1 1 -1  -4  34 o 82.367  36.880  0.0000    15.100  0.0000    0.0000  0.0000    15.100  ?       ?       82.367  36.880  0.000000       36.87994 
1 1 1 -1  -4  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -3  1  o 166.350 19.726  34.035    7.7683  0.0000    0.0000  34.035    7.7683  ?       ?       166.350 19.726  0.000000       19.72642 
1 1 1 -1  -3  2  o 112.859 8.7365  15.482    2.3619  15.945    4.7263  15.328    2.7268  113.339 17.864  112.152 10.182  1.186073       20.56169 
1 1 1 -1  -3  3  o 486.457 25.325  288.783   29.639  284.624   41.790  292.994   42.044  480.196 36.316  487.338 35.989  -7.141754      51.12806 
1 1 1 -1  -3  4  o 292.274 18.368  103.971   12.896  99.332    18.182  108.667   18.293  284.313 26.805  297.685 25.705  -13.37180      37.13829 
1 1 1 -1  -3  5  o 796.423 57.188  801.715   109.226 801.715   109.226 0.0000    0.0000  796.423 57.188  ?       ?       0.000000       57.18768 
1 1 1 -1  -3  6  o 779.195 24.159  739.156   45.391  804.270   54.568  592.895   81.783  811.692 27.888  688.310 49.547  123.3822       56.85591 
1 1 1 -1  -3  7  o 459.754 19.402  256.855   21.487  241.300   30.039  273.153   30.748  443.942 28.173  472.691 27.057  -28.74960      39.06130 
1 1 1 -1  -3  8  o 936.839 63.481  1119.47   142.731 0.0000    0.0000  1119.47   142.731 ?       ?       936.839 63.481  0.000000       63.48137 
1 1 1 -1  -3  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -3  10 o 393.772 17.251  188.411   16.360  183.383   22.513  194.038   23.814  387.235 24.202  398.221 24.895  -10.98557      34.72012 
1 1 1 -1  -3  11 o 71.154  10.832  6.2639    1.8021  6.9567    3.0375  5.8876    2.2387  74.236  17.274  68.476  14.014  5.759964       22.24345 
1 1 1 -1  -3  12 o 205.031 14.522  51.235    7.1419  51.235    7.1419  0.0000    0.0000  205.031 14.522  ?       ?       0.000000       14.52217 
1 1 1 -1  -3  13 o 448.350 22.287  246.299   24.049  250.416   38.750  243.721   30.670  446.745 36.239  443.811 28.779  2.933319       46.27645 
1 1 1 -1  -3  14 o 433.233 24.944  230.878   25.980  256.676   37.152  206.191   36.344  453.245 34.205  404.501 37.648  48.74445       50.86579 
1 1 1 -1  -3  15 o 306.636 27.570  116.293   20.192  0.0000    0.0000  116.293   20.192  ?       ?       306.636 27.570  0.000000       27.57044 
1 1 1 -1  -3  16 o 189.361 16.234  43.797    7.3500  42.361    10.195  45.352    10.606  185.034 23.342  191.536 23.422  -6.501434      33.06706 
1 1 1 -1  -3  17 o 505.080 26.599  311.728   32.320  308.746   42.659  315.746   49.517  500.276 35.552  504.168 41.036  -3.892242      54.29472 
1 1 1 -1  -3  18 o 641.961 50.441  514.718   77.549  514.718   77.549  0.0000    0.0000  641.961 50.441  ?       ?       0.000000       50.44149 
1 1 1 -1  -3  19 o 231.740 13.914  65.199    7.7487  66.080    9.2198  63.080    14.299  233.038 16.494  226.170 26.702  6.868484       31.38558 
1 1 1 -1  -3  20 o 319.457 17.138  123.995   13.169  125.860   16.168  120.317   22.702  321.347 20.954  312.468 30.481  8.878601       36.98870 
1 1 1 -1  -3  21 o 104.040 30.342  13.495    8.0888  0.0000    0.0000  13.495    8.0888  ?       ?       104.040 30.342  0.000000       30.34154 
1 1 1 -1  -3  22 o 94.112  21.609  11.200    4.8060  11.691    5.8920  10.225    8.3078  96.161  25.112  93.823  31.289  2.337219       40.11963 
1 1 1 -1  -3  23 o 589.976 34.977  431.130   49.596  427.434   60.965  438.363   85.284  583.366 43.602  579.719 61.892  3.646667       75.70823 
1 1 1 -1  -3  24 o 195.495 15.412  46.658    7.2154  41.440    11.200  50.361    9.4337  182.133 26.227  202.488 19.540  -20.35573      32.70591 
1 1 1 -1  -3  25 o 576.296 54.907  437.056   75.471  437.056   75.471  0.0000    0.0000  576.296 54.907  ?       ?       0.000000       54.90692 
1 1 1 -1  -3  26 o 273.326 19.692  91.854    12.907  103.477   20.452  84.161    16.639  286.910 29.968  259.490 26.952  27.41968       40.30508 
1 1 1 -1  -3  27 o 383.042 23.115  181.790   21.276  208.752   37.924  169.407   25.701  400.921 39.702  366.886 29.259  34.03424       49.31858 
1 1 1 -1  -3  28 o 194.709 23.926  47.812    11.011  -49.9361  76.589  49.875    11.126  150.104 72.172  199.026 23.615  -48.92191      75.93756 
1 1 1 -1  -3  29 o 166.432 18.530  34.583    7.3195  43.971    9.7422  22.417    11.091  186.726 22.035  128.936 34.819  57.79007       41.20591 
1 1 1 -1  -3  30 o 217.086 18.479  58.795    9.5927  55.736    13.285  62.126    13.865  207.509 27.171  219.465 26.719  -11.95560      38.10744 
1 1 1 -1  -3  31 o 95.212  19.523  11.714    4.3369  10.970    4.4696  23.680    17.930  91.804  20.666  129.417 45.856  -37.61308      50.29811 
1 1 1 -1  -3  32 o 232.727 16.769  67.793    9.3584  75.008    15.423  63.589    11.774  238.171 27.316  222.406 22.224  15.76454       35.21489 
1 1 1 -1  -3  33 o 80.848  29.770  7.7678    7.6475  0.0000    0.0000  7.7678    7.6475  ?       ?       80.848  29.770  0.000000       29.76954 
1 1 1 -1  -3  34 o 161.352 16.191  32.972    6.2219  38.638    9.9754  29.364    7.9600  169.610 25.120  148.805 22.890  20.80519       33.98424 
1 1 1 -1  -2  1  o 620.079 46.047  479.232   68.441  0.0000    0.0000  479.232   68.441  ?       ?       620.079 46.047  0.000000       46.04660 
1 1 1 -1  -2  2  o 546.333 23.614  363.560   31.073  366.930   39.131  357.807   51.121  547.440 29.719  537.626 39.665  9.813965       49.56335 
1 1 1 -1  -2  3  o 264.500 11.967  84.779    7.6220  79.609    10.333  90.949    11.289  255.792 16.826  273.432 17.188  -17.64046      24.05243 
1 1 1 -1  -2  4  o 361.663 31.375  161.056   27.124  161.056   27.124  0.0000    0.0000  361.663 31.375  ?       ?       0.000000       31.37529 
1 1 1 -1  -2  5  o 393.152 19.748  187.992   18.684  225.824   26.468  150.410   26.380  429.953 25.615  349.359 31.619  80.59421       40.69238 
1 1 1 -1  -2  6  o 373.295 18.368  169.352   16.502  157.555   27.282  176.159   20.723  357.546 31.942  380.079 22.688  -22.53317      39.17942 
1 1 1 -1  -2  7  o 805.502 44.986  806.163   87.135  0.0000    0.0000  806.163   87.135  ?       ?       805.502 44.986  0.000000       44.98593 
1 1 1 -1  -2  8  o 672.930 30.348  554.279   49.177  531.865   79.933  567.930   62.379  650.890 51.281  678.455 38.238  -27.56494      63.96815 
1 1 1 -1  -2  9  o 908.075 45.142  1026.70   98.656  968.524   139.757 1084.49   139.286 865.933 67.381  920.213 63.077  -54.27972      92.29816 
1 1 1 -1  -2  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -2  11 o 321.195 20.303  125.998   15.663  125.998   15.663  0.0000    0.0000  321.195 20.303  ?       ?       0.000000       20.30294 
1 1 1 -1  -2  12 o 493.460 21.703  297.698   25.792  285.823   30.975  324.549   46.577  481.925 26.728  508.701 38.204  -26.77658      46.62523 
1 1 1 -1  -2  13 o 288.860 14.601  101.529   10.149  105.122   12.212  93.506    18.248  293.473 17.313  274.242 27.952  19.23035       32.87963 
1 1 1 -1  -2  14 o 186.443 20.944  42.933    9.2645  0.0000    0.0000  42.933    9.2645  ?       ?       186.443 20.944  0.000000       20.94413 
1 1 1 -1  -2  15 o 321.788 16.667  126.055   12.904  124.242   16.130  129.279   21.506  318.653 21.086  323.502 27.806  -4.849121      34.89682 
1 1 1 -1  -2  16 o 672.604 27.901  553.904   45.208  557.326   54.968  546.751   79.474  672.408 33.971  657.884 50.422  14.52478       60.79799 
1 1 1 -1  -2  17 o 27.683  12.855  -1.8504   2.0629  -1.8504   2.0629  0.0000    0.0000  27.683  12.855  ?       ?       0.000000       12.85492 
1 1 1 -1  -2  18 o 421.651 34.203  218.773   34.519  218.773   34.519  0.0000    0.0000  421.651 34.203  ?       ?       0.000000       34.20343 
1 1 1 -1  -2  19 o 316.903 20.626  122.322   15.694  132.968   25.539  115.861   19.895  328.351 32.649  307.368 27.087  20.98245       42.42189 
1 1 1 -1  -2  20 o 613.593 31.305  461.424   46.220  505.398   76.804  436.456   57.873  634.776 50.533  593.659 40.624  41.11725       64.83800 
1 1 1 -1  -2  21 o 901.044 46.605  1014.44   101.037 0.0000    0.0000  1014.44   101.037 ?       ?       901.044 46.605  0.000000       46.60527 
1 1 1 -1  -2  22 o 377.967 23.966  174.796   21.756  169.747   32.396  178.945   29.364  369.085 36.848  380.398 32.278  -11.31265      48.98666 
1 1 1 -1  -2  23 o 790.532 34.539  773.266   65.761  766.356   102.018 778.179   86.015  772.687 55.048  786.038 45.521  -13.35101      71.43195 
1 1 1 -1  -2  24 o 283.764 29.515  100.176   19.925  100.176   19.925  0.0000    0.0000  283.764 29.515  ?       ?       0.000000       29.51509 
1 1 1 -1  -2  25 o 192.422 16.890  45.411    7.7667  37.616    10.623  54.361    11.383  172.928 26.271  209.401 22.889  -36.47325      34.84414 
1 1 1 -1  -2  26 f 94.038  18.587  11.179    4.0702  9.2512    4.8933  15.507    7.3327  85.289  23.169  109.696 27.690  -24.40791      36.10398 
1 1 1 -1  -2  27 o 172.854 22.219  37.446    9.0580  0.0000    0.0000  37.446    9.0580  ?       ?       172.854 22.219  0.000000       22.21886 
1 1 1 -1  -2  28 o 125.702 16.899  19.718    4.9987  19.498    6.2123  20.120    8.4185  123.781 21.572  123.866 28.713  -0.8481598E-01 35.91320 
1 1 1 -1  -2  29 o 56.535  21.347  2.9799    3.9813  4.0592    4.8876  0.8514    6.8637  63.819  23.744  62.391  26.404  1.427822       35.51022 
1 1 1 -1  -2  30 o 156.492 24.943  31.727    9.1077  31.727    9.1077  0.0000    0.0000  156.492 24.943  ?       ?       0.000000       24.94345 
1 1 1 -1  -2  31 o 321.482 19.252  129.808   14.873  155.804   25.699  116.715   18.238  341.600 31.517  300.517 25.375  41.08337       40.46259 
1 1 1 -1  -2  32 o 179.955 20.438  41.494    8.7224  0.0000    0.0000  41.494    8.7224  ?       ?       179.955 20.438  0.000000       20.43824 
1 1 1 -1  -2  33 f 85.022  32.043  8.5609    8.9611  -34.4001  55.088  9.7286    9.0821  113.721 56.070  88.239  32.450  25.48274       64.78285 
1 1 1 -1  -2  34 o 196.029 19.419  49.503    9.0695  45.017    12.364  54.729    13.345  179.853 29.496  199.390 28.535  -19.53770      41.03946 
1 1 1 -1  -1  1  o 1453.93 60.911  2678.03   213.334 2221.55   340.546 2972.87   273.694 1253.13 113.804 1513.63 75.132  -260.5020      136.3677 
1 1 1 -1  -1  2  o 310.338 17.031  117.040   12.711  113.617   18.015  120.434   17.938  304.618 24.708  313.826 23.855  -9.207886      34.34445 
1 1 1 -1  -1  3  o 268.182 17.234  87.507    11.099  87.507    11.099  0.0000    0.0000  268.182 17.234  ?       ?       0.000000       17.23381 
1 1 1 -1  -1  4  o 338.051 14.443  138.571   11.760  156.226   14.786  108.170   19.402  358.666 17.125  296.685 27.397  61.98047       32.30865 
1 1 1 -1  -1  5  o 671.623 28.330  551.121   45.833  536.887   74.611  559.747   58.084  655.835 47.443  674.470 35.799  -18.63544      59.43449 
1 1 1 -1  -1  6  o 139.654 17.163  23.984    5.6652  0.0000    0.0000  23.984    5.6652  ?       ?       139.654 17.163  0.000000       17.16328 
1 1 1 -1  -1  7  f 774.963 53.501  755.102   99.482  0.0000    0.0000  755.102   99.482  ?       ?       774.963 53.501  0.000000       53.50063 
1 1 1 -1  -1  8  o 743.425 29.136  675.662   52.192  601.055   73.981  749.585   73.641  695.343 44.300  779.154 39.275  -83.81128      59.20356 
1 1 1 -1  -1  9  o 866.126 43.011  932.192   89.656  873.166   127.286 990.311   126.305 823.667 64.525  881.303 59.715  -57.63647      87.91682 
1 1 1 -1  -1  10 o 338.937 21.298  140.263   17.339  140.263   17.339  0.0000    0.0000  338.937 21.298  ?       ?       0.000000       21.29767 
1 1 1 -1  -1  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  -1  12 o 278.141 18.070  94.518    12.068  92.185    17.446  96.658    16.712  272.707 26.846  279.778 25.006  -7.070190      36.68736 
1 1 1 -1  -1  13 o 456.346 34.678  260.659   37.920  0.0000    0.0000  260.659   37.920  ?       ?       456.346 34.678  0.000000       34.67834 
1 1 1 -1  -1  14 o 209.964 13.626  53.675    6.8699  57.348    11.517  51.647    8.5593  215.534 22.463  205.375 17.427  10.15894       28.43064 
1 1 1 -1  -1  15 o 157.507 10.028  30.126    3.7933  32.596    4.5888  24.796    6.7409  163.696 11.688  141.348 20.339  22.34857       23.45798 
1 1 1 -1  -1  16 o 360.287 21.448  158.303   18.571  138.155   26.788  176.947   25.768  333.909 33.690  379.605 28.322  -45.69547      44.01304 
1 1 1 -1  -1  17 o 437.462 43.768  238.464   45.605  238.464   45.605  0.0000    0.0000  437.462 43.768  ?       ?       0.000000       43.76826 
1 1 1 -1  -1  18 o 707.348 31.979  611.921   54.469  603.648   70.247  624.393   86.255  699.338 41.797  707.619 50.829  -8.281250      65.80717 
1 1 1 -1  -1  19 o 182.520 15.392  40.610    6.7194  32.407    9.5722  48.579    9.4345  161.325 25.417  199.167 19.887  -37.84251      32.27256 
1 1 1 -1  -1  20 o 333.374 24.609  135.986   19.667  0.0000    0.0000  135.986   19.667  ?       ?       333.374 24.609  0.000000       24.60877 
1 1 1 -1  -1  21 o 283.949 19.037  98.308    12.975  104.113   19.468  93.668    17.404  290.595 28.100  275.837 26.459  14.75732       38.59629 
1 1 1 -1  -1  22 o 213.036 17.040  55.411    8.6908  55.999    12.450  54.852    12.137  212.866 24.684  210.722 24.302  2.144119       34.63898 
1 1 1 -1  -1  23 f 232.493 26.419  66.997    14.566  66.997    14.566  0.0000    0.0000  232.493 26.419  ?       ?       0.000000       26.41923 
1 1 1 -1  -1  24 f 315.874 19.926  122.126   15.118  106.668   22.993  133.898   20.065  291.465 33.271  329.424 25.426  -37.95908      41.87406 
1 1 1 -1  -1  25 o 210.113 18.697  54.304    9.3854  56.635    12.369  51.141    14.410  213.233 24.470  200.701 30.714  12.53166       39.26960 
1 1 1 -1  -1  26 o 282.124 26.923  99.676    18.116  0.0000    0.0000  99.676    18.116  ?       ?       282.124 26.923  0.000000       26.92331 
1 1 1 -1  -1  27 o 263.298 14.204  84.768    8.9955  86.573    17.586  84.128    10.469  261.259 28.335  261.674 16.658  -0.4146118     32.86839 
1 1 1 -1  -1  28 o 198.135 13.688  48.161    6.5072  52.195    8.0894  40.764    10.954  205.598 16.434  178.344 26.222  27.25409       30.94662 
1 1 1 -1  -1  29 o 72.852  24.638  6.3343    5.1501  6.3343    5.1501  0.0000    0.0000  72.852  24.638  ?       ?       0.000000       24.63818 
1 1 1 -1  -1  30 o 189.124 15.140  44.317    6.8549  43.429    11.066  44.870    8.7320  182.895 25.776  188.763 19.439  -5.867752      32.28401 
1 1 1 -1  -1  31 o 331.823 22.092  140.395   17.597  157.806   26.967  127.481   23.223  340.905 33.185  307.660 31.720  33.24503       45.90650 
1 1 1 -1  -1  32 f 196.081 27.508  51.490    12.664  0.0000    0.0000  51.490    12.664  ?       ?       196.081 27.508  0.000000       27.50781 
1 1 1 -1  -1  33 o 176.267 19.156  39.906    8.0210  52.388    11.082  26.174    11.624  199.381 23.473  132.921 35.537  66.46019       42.58924 
1 1 1 -1  -1  34 o 148.266 20.360  28.670    7.0956  36.923    8.1748  3.4576    14.288  168.428 20.528  84.743  36.993  83.68504       42.30664 
1 1 1 -1  0   1  o 171.803 11.434  35.847    4.7157  41.773    6.6826  29.969    6.6554  185.146 15.081  156.224 17.973  28.92236       23.46199 
1 1 1 -1  0   2  f 815.934 58.287  842.553   114.061 842.553   114.061 0.0000    0.0000  815.934 58.287  ?       ?       0.000000       58.28698 
1 1 1 -1  0   3  f 252.855 13.533  77.580    8.2312  95.273    11.743  60.490    11.541  279.848 17.468  222.127 21.802  57.72169       27.93641 
1 1 1 -1  0   4  o 320.229 11.387  124.150   8.7893  138.993   13.804  114.031   11.398  338.280 16.957  306.493 15.454  31.78760       22.94269 
1 1 1 -1  0   5  o 646.015 28.633  510.092   44.547  487.923   56.971  544.971   71.461  628.939 37.693  661.877 44.988  -32.93762      58.69153 
1 1 1 -1  0   6  o 259.991 14.743  82.087    9.2159  0.0000    0.0000  82.087    9.2159  ?       ?       259.991 14.743  0.000000       14.74290 
1 1 1 -1  0   7  o 571.860 25.240  398.779   34.761  378.954   56.687  410.726   44.005  552.203 42.856  578.735 31.615  -26.53186      53.25578 
1 1 1 -1  0   8  o 658.644 27.598  530.029   43.787  545.291   62.273  515.105   61.581  664.140 39.010  645.152 39.729  18.98810       55.67970 
1 1 1 -1  0   9  o 60.648  15.035  4.6315    2.1903  4.6315    2.1903  0.0000    0.0000  60.648  15.035  ?       ?       0.000000       15.03485 
1 1 1 -1  0   10 o 514.901 21.560  323.239   26.742  282.803   38.174  362.206   37.474  478.237 33.270  543.080 28.683  -64.84283      43.92760 
1 1 1 -1  0   11 o 457.071 28.041  257.367   30.794  216.770   61.265  271.090   35.620  401.889 65.389  467.842 31.724  -65.95294      72.67816 
1 1 1 -1  0   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  0   13 o 528.896 29.394  346.039   37.386  329.249   54.206  361.272   51.631  507.939 44.658  534.869 40.279  -26.93091      60.13913 
1 1 1 -1  0   14 o 293.323 15.034  104.646   10.611  110.537   13.529  95.227    17.105  300.880 18.717  277.698 25.809  23.18246       31.88159 
1 1 1 -1  0   15 o 260.388 15.544  82.473    9.7272  89.542    16.593  78.772    12.007  269.632 25.804  253.854 19.746  15.77875       32.49251 
1 1 1 -1  0   16 o 109.955 18.709  15.066    4.7889  15.066    4.7889  0.0000    0.0000  109.955 18.709  ?       ?       0.000000       18.70946 
1 1 1 -1  0   17 o 381.428 22.891  177.273   20.983  169.956   31.223  183.299   28.335  371.051 35.278  386.484 30.618  -15.43317      46.71188 
1 1 1 -1  0   18 o 326.092 19.759  129.381   15.482  121.475   23.278  135.652   20.733  314.064 31.109  332.994 25.996  -18.93039      40.54073 
1 1 1 -1  0   19 o 441.885 34.534  240.597   36.549  0.0000    0.0000  240.597   36.549  ?       ?       441.885 34.534  0.000000       34.53406 
1 1 1 -1  0   20 o 534.128 30.549  350.124   39.229  315.547   57.804  379.645   53.411  500.760 48.417  552.988 40.283  -52.22763      62.98368 
1 1 1 -1  0   21 o 892.393 47.448  999.001   101.858 871.355   132.983 1180.18   158.433 817.211 68.020  950.130 69.551  -132.9198      97.28315 
1 1 1 -1  0   22 o 342.452 35.322  146.271   28.784  146.271   28.784  0.0000    0.0000  342.452 35.322  ?       ?       0.000000       35.32175 
1 1 1 -1  0   23 o 219.622 16.512  58.901    8.6910  55.392    13.130  61.637    11.595  211.038 26.343  223.777 21.735  -12.73955      34.15166 
1 1 1 -1  0   24 o 446.743 26.913  246.632   28.892  230.129   44.274  258.873   38.129  423.430 43.949  454.138 35.048  -30.70764      56.21245 
1 1 1 -1  0   25 o 100.589 22.683  12.914    5.3765  0.0000    0.0000  12.914    5.3765  ?       ?       100.589 22.683  0.000000       22.68254 
1 1 1 -1  0   26 o 247.926 14.040  75.071    8.3694  77.824    10.681  70.690    13.471  251.600 17.697  237.982 23.764  13.61781       29.62953 
1 1 1 -1  0   27 o 188.775 16.688  43.998    7.5272  53.703    11.458  36.630    9.9838  206.650 23.376  169.643 25.136  37.00677       34.32619 
1 1 1 -1  0   28 o 341.212 35.764  153.653   29.024  153.653   29.024  0.0000    0.0000  341.212 35.764  ?       ?       0.000000       35.76447 
1 1 1 -1  0   29 o 201.520 16.955  50.465    8.1726  58.798    12.449  44.153    10.834  214.484 24.478  185.380 24.832  29.10347       34.86848 
1 1 1 -1  0   30 o 120.799 16.258  18.356    4.6212  21.656    6.2692  14.429    6.8386  129.905 20.682  103.854 27.021  26.05154       34.02771 
1 1 1 -1  0   31 o 122.529 27.605  20.367    7.9693  0.0000    0.0000  20.367    7.9693  ?       ?       122.529 27.605  0.000000       27.60453 
1 1 1 -1  0   32 o 70.909  21.135  6.5471    3.8894  6.6232    4.6291  6.3644    7.1725  71.980  23.323  75.886  28.653  -3.906654      36.94542 
1 1 1 -1  0   33 o 104.997 19.206  14.417    4.6892  15.285    6.0958  13.159    7.3390  106.037 24.329  97.041  29.058  8.996269       37.89853 
1 1 1 -1  1   1  o 312.506 18.528  118.819   13.916  118.819   13.916  0.0000    0.0000  312.506 18.528  ?       ?       0.000000       18.52756 
1 1 1 -1  1   2  o 262.547 15.911  83.783    10.038  83.783    10.038  0.0000    0.0000  262.547 15.911  ?       ?       0.000000       15.91090 
1 1 1 -1  1   3  o 501.700 24.360  306.867   29.417  361.222   41.645  252.735   41.559  542.568 31.934  451.734 38.473  90.83463       49.99921 
1 1 1 -1  1   4  o 648.440 25.211  512.484   39.392  491.070   55.767  533.809   55.652  631.319 36.748  658.874 35.113  -27.55560      50.82629 
1 1 1 -1  1   5  o 246.930 15.083  74.093    8.9486  0.0000    0.0000  74.093    8.9486  ?       ?       246.930 15.083  0.000000       15.08266 
1 1 1 -1  1   6  f 1073.90 44.272  1429.68   114.534 1425.47   162.126 1433.86   161.826 1057.54 63.797  1060.94 63.470  -3.399902      89.99117 
1 1 1 -1  1   7  o 786.970 32.276  759.005   61.192  742.681   142.206 762.714   67.789  750.654 79.685  787.558 35.746  -36.90393      87.33551 
1 1 1 -1  1   8  o 695.724 51.635  609.663   86.110  609.663   86.110  0.0000    0.0000  695.724 51.635  ?       ?       0.000000       51.63503 
1 1 1 -1  1   9  o 649.027 30.103  517.102   47.040  488.348   60.384  561.488   75.023  626.636 40.125  668.656 46.769  -42.01984      61.62270 
1 1 1 -1  1   10 o 347.093 20.653  147.140   17.228  144.247   25.085  149.722   23.702  341.239 30.779  348.345 28.431  -7.105713      41.90073 
1 1 1 -1  1   11 o 150.457 12.418  27.612    4.4704  25.252    7.2519  29.058    5.6775  142.240 21.813  153.945 15.486  -11.70499      26.75085 
1 1 1 -1  1   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  1   13 o 375.675 17.714  172.024   16.021  182.020   27.470  166.872   19.722  383.104 29.938  368.965 22.244  14.13983       37.29709 
1 1 1 -1  1   14 o 149.774 11.798  27.320    4.2317  35.397    7.7901  23.939    5.0402  169.534 19.381  139.694 15.189  29.84050       24.62350 
1 1 1 -1  1   15 o 213.583 22.931  56.121    11.639  56.121    11.639  0.0000    0.0000  213.583 22.931  ?       ?       0.000000       22.93103 
1 1 1 -1  1   16 o 742.503 35.161  676.798   62.851  616.344   102.693 713.004   79.473  696.483 61.711  758.799 43.566  -62.31537      75.53967 
1 1 1 -1  1   17 o 184.268 12.351  41.239    5.4627  52.201    9.9211  36.469    6.5440  206.531 20.153  172.860 15.857  33.67151       25.64402 
1 1 1 -1  1   18 o 352.057 25.599  151.523   21.609  0.0000    0.0000  151.523   21.609  ?       ?       352.057 25.599  0.000000       25.59926 
1 1 1 -1  1   19 o 97.092  13.505  11.625    3.0800  16.473    4.6945  7.9605    4.0811  115.311 17.404  79.551  20.960  35.75954       27.24400 
1 1 1 -1  1   20 o 74.673  16.589  7.0246    2.9130  8.5150    4.2328  5.6835    4.0150  82.172  21.197  68.821  21.660  13.35093       30.30605 
1 1 1 -1  1   21 o 499.011 45.919  313.780   54.700  313.780   54.700  0.0000    0.0000  499.011 45.919  ?       ?       0.000000       45.91854 
1 1 1 -1  1   22 f 206.397 15.777  51.976    7.8018  54.382    12.359  50.382    10.059  209.536 24.919  202.370 20.889  7.166336       32.51632 
1 1 1 -1  1   23 f 254.327 17.275  79.004    10.544  86.476    16.862  74.207    13.511  264.050 26.823  245.303 23.086  18.74767       35.39026 
1 1 1 -1  1   24 o 76.286  23.163  7.1879    4.6400  0.0000    0.0000  7.1879    4.6400  ?       ?       76.286  23.163  0.000000       23.16317 
1 1 1 -1  1   25 o 174.717 15.020  37.437    6.2742  36.424    9.6542  38.177    8.2552  170.219 24.171  175.443 19.838  -5.223267      31.26950 
1 1 1 -1  1   26 o 186.372 15.409  42.688    6.8712  45.125    10.677  40.965    8.9769  189.389 23.883  181.195 20.904  8.193680       31.73865 
1 1 1 -1  1   27 o 241.934 29.545  75.272    16.899  75.272    16.899  0.0000    0.0000  241.934 29.545  ?       ?       0.000000       29.54450 
1 1 1 -1  1   28 o 92.445  17.031  10.843    3.6609  8.4512    5.1370  13.311    5.2187  81.327  24.301  101.458 21.945  -20.13149      32.74358 
1 1 1 -1  1   29 o 114.179 15.616  16.342    4.1919  21.187    5.4636  9.4091    6.5360  129.584 17.945  85.970  27.702  43.61364       33.00645 
1 1 1 -1  1   30 o 97.817  25.599  12.776    6.1143  0.0000    0.0000  12.776    6.1143  ?       ?       97.817  25.599  0.000000       25.59899 
1 1 1 -1  1   31 f 189.954 16.908  45.386    7.6728  60.534    12.150  35.339    9.8955  215.635 23.731  162.986 26.023  52.64928       35.21866 
1 1 1 -1  1   32 o 142.201 17.376  25.776    5.8416  24.002    9.4077  26.889    7.4523  130.543 30.417  142.945 22.324  -12.40201      37.72978 
1 1 1 -1  1   33 o 240.274 34.942  83.472    19.676  83.472    19.676  0.0000    0.0000  240.274 34.942  ?       ?       0.000000       34.94203 
1 1 1 -1  2   1  o 263.573 16.395  84.471    10.381  84.471    10.381  0.0000    0.0000  263.573 16.395  ?       ?       0.000000       16.39502 
1 1 1 -1  2   2  o 435.410 22.520  230.946   23.592  291.199   33.374  170.761   33.355  487.814 28.462  370.911 37.775  116.9025       47.29766 
1 1 1 -1  2   3  o 583.635 19.381  413.619   27.271  396.369   38.568  430.868   38.566  569.454 28.140  594.073 26.960  -24.61859      38.97060 
1 1 1 -1  2   4  o 431.400 24.867  227.176   25.789  0.0000    0.0000  227.176   25.789  ?       ?       431.400 24.867  0.000000       24.86705 
1 1 1 -1  2   5  o 1059.35 41.521  1386.77   105.985 1334.96   149.917 1438.53   149.854 1025.88 60.803  1067.03 58.394  -41.15271      84.30264 
1 1 1 -1  2   6  o 948.111 46.257  1117.50   105.561 1103.87   149.385 1131.09   149.186 927.622 67.159  939.841 66.173  -12.21906      94.28250 
1 1 1 -1  2   7  o 1000.63 72.605  1302.32   174.202 1302.32   174.202 0.0000    0.0000  1000.63 72.605  ?       ?       0.000000       72.60487 
1 1 1 -1  2   8  o 485.186 35.400  291.132   41.181  291.132   41.181  0.0000    0.0000  485.186 35.400  ?       ?       0.000000       35.40039 
1 1 1 -1  2   9  o 537.137 23.589  352.447   30.515  353.740   39.134  350.442   48.740  536.052 30.363  530.514 38.313  5.538513       48.88556 
1 1 1 -1  2   10 o 341.012 15.993  141.467   13.130  140.389   16.820  143.148   21.010  338.836 20.659  340.975 25.712  -2.139618      32.98358 
1 1 1 -1  2   11 o 100.100 9.7380  12.238    2.3236  0.0000    0.0000  12.238    2.3236  ?       ?       100.100 9.7380  0.000000       9.737993 
1 1 1 -1  2   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  2   13 o 371.106 26.984  169.685   24.011  173.357   34.519  166.243   33.420  371.073 39.120  363.471 38.678  7.601654       55.01233 
1 1 1 -1  2   14 o 91.911  12.972  10.426    2.7985  10.426    2.7985  0.0000    0.0000  91.911  12.972  ?       ?       0.000000       12.97193 
1 1 1 -1  2   15 o 213.531 14.370  55.434    7.3649  56.340    11.632  54.828    9.5152  214.125 22.853  211.816 18.802  2.309158       29.59405 
1 1 1 -1  2   16 o 480.030 23.036  280.412   26.619  270.293   34.893  294.499   41.169  469.742 30.941  489.423 35.075  -19.68088      46.77135 
1 1 1 -1  2   17 o 332.253 25.264  134.945   20.114  0.0000    0.0000  134.945   20.114  ?       ?       332.253 25.264  0.000000       25.26433 
1 1 1 -1  2   18 o 470.117 25.057  269.601   28.336  262.935   42.487  274.941   38.029  460.982 38.528  472.834 33.531  -11.85196      51.07611 
1 1 1 -1  2   19 o 483.773 25.355  285.871   29.510  290.662   44.435  282.091   39.472  484.217 38.323  478.198 34.421  6.018463       51.51115 
1 1 1 -1  2   20 o 765.833 38.596  726.629   71.130  686.795   79.832  880.058   156.676 741.186 44.823  809.138 81.305  -67.95166      92.84230 
1 1 1 -1  2   21 o 331.873 35.815  137.545   28.242  137.545   28.242  0.0000    0.0000  331.873 35.815  ?       ?       0.000000       35.81520 
1 1 1 -1  2   22 o 389.362 23.064  185.762   21.583  178.831   35.388  189.867   27.235  376.659 39.503  391.991 28.984  -15.33157      48.99541 
1 1 1 -1  2   23 o 390.699 23.650  187.756   22.203  0.0000    0.0000  187.756   22.203  ?       ?       390.699 23.650  0.000000       23.64997 
1 1 1 -1  2   24 f 265.246 17.796  86.237    11.330  86.433    19.299  86.134    13.995  261.538 31.178  263.993 22.164  -2.454834      38.25304 
1 1 1 -1  2   25 o 161.939 14.662  32.202    5.6702  46.889    9.9528  25.144    6.8993  194.027 21.614  141.596 20.802  52.43015       29.99805 
1 1 1 -1  2   26 o 289.713 22.531  104.663   15.636  103.405   21.496  106.076   22.784  283.484 31.966  286.252 33.608  -2.768433      46.38201 
1 1 1 -1  2   27 o 302.055 25.199  115.367   18.209  119.280   24.204  110.267   27.637  301.882 33.789  284.816 41.405  17.06607       53.44241 
1 1 1 -1  2   28 o 142.573 15.318  25.254    5.1901  26.203    8.5982  24.709    6.5099  141.714 26.093  139.689 19.862  2.024445       32.79232 
1 1 1 -1  2   29 o 116.128 24.253  17.730    6.5799  0.0000    0.0000  17.730    6.5799  ?       ?       116.128 24.253  0.000000       24.25313 
1 1 1 -1  2   30 o 235.300 15.795  68.997    8.9208  64.405    11.929  74.824    13.437  223.818 22.376  240.699 23.419  -16.88040      32.39019 
1 1 1 -1  2   31 f 46.687  18.507  1.6272    3.1028  0.0604    4.9149  2.6655    4.0008  50.953  21.971  54.701  21.212  -3.748352      30.53931 
1 1 1 -1  2   32 o 111.990 30.284  17.796    8.3830  17.796    8.3830  0.0000    0.0000  111.990 30.284  ?       ?       0.000000       30.28390 
1 1 1 -1  3   1  o 243.560 10.018  71.821    5.8781  73.625    8.3027  70.008    8.3232  246.260 14.023  240.073 14.427  6.186401       20.11927 
1 1 1 -1  3   2  o 848.220 41.696  889.891   85.125  902.316   120.369 877.460   120.400 843.798 59.468  831.430 60.394  12.36737       84.75780 
1 1 1 -1  3   3  o 859.856 40.960  913.660   84.784  0.0000    0.0000  913.660   84.784  ?       ?       859.856 40.960  0.000000       40.95998 
1 1 1 -1  3   4  o 587.674 23.257  420.433   32.932  416.344   46.564  424.526   46.580  582.250 33.264  588.056 32.941  -5.806702      46.81483 
1 1 1 -1  3   5  o 872.258 33.684  933.149   70.799  920.886   124.715 938.980   86.000  851.352 61.084  871.697 40.980  -20.34552      73.55650 
1 1 1 -1  3   6  o 220.463 13.650  59.043    7.2298  60.713    10.290  57.415    10.161  222.879 19.313  216.649 19.639  6.229736       27.54432 
1 1 1 -1  3   7  o 411.517 24.041  206.882   23.780  206.882   23.780  0.0000    0.0000  411.517 24.041  ?       ?       0.000000       24.04072 
1 1 1 -1  3   8  o 172.190 8.2945  35.916    3.4379  35.926    4.9028  35.906    4.8222  171.899 11.887  171.870 11.691  0.2937317E-01  16.67290 
1 1 1 -1  3   9  o 928.454 46.322  1089.01   103.503 1100.41   146.564 1077.66   146.187 911.565 67.067  901.337 67.674  10.22876       95.27774 
1 1 1 -1  3   10 o 175.968 11.661  37.665    4.9258  0.0000    0.0000  37.665    4.9258  ?       ?       175.968 11.661  0.000000       11.66051 
1 1 1 -1  3   11 o 481.335 24.202  284.506   28.033  296.617   40.142  272.977   39.166  487.369 34.336  467.158 34.981  20.21054       49.01680 
1 1 1 -1  3   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  3   13 o 130.267 23.144  21.286    7.0121  21.286    7.0121  0.0000    0.0000  130.267 23.144  ?       ?       0.000000       23.14411 
1 1 1 -1  3   14 o 313.468 17.511  119.490   13.199  124.763   19.566  115.087   17.881  319.029 25.618  306.558 24.360  12.47095       35.35123 
1 1 1 -1  3   15 o 463.725 20.886  261.398   23.323  233.462   28.384  319.463   40.922  437.137 27.028  510.136 33.411  -72.99890      42.97421 
1 1 1 -1  3   16 o 661.748 46.635  543.306   74.027  0.0000    0.0000  543.306   74.027  ?       ?       661.748 46.635  0.000000       46.63455 
1 1 1 -1  3   17 o 387.186 19.993  182.283   18.625  164.471   24.651  205.974   28.431  366.398 28.082  410.099 28.900  -43.70172      40.29680 
1 1 1 -1  3   18 o 325.900 15.665  128.926   12.289  122.501   19.183  133.398   16.004  316.212 25.340  330.927 20.127  -14.71439      32.36074 
1 1 1 -1  3   19 o 514.778 27.947  324.609   34.602  301.301   51.249  344.136   46.908  490.729 43.715  527.211 37.090  -36.48196      57.32983 
1 1 1 -1  3   20 o 141.401 23.910  25.025    7.8718  25.025    7.8718  0.0000    0.0000  141.401 23.910  ?       ?       0.000000       23.91046 
1 1 1 -1  3   21 o 235.725 16.574  67.772    9.3721  62.936    15.610  70.499    11.720  224.562 29.505  239.814 20.437  -15.25291      35.89183 
1 1 1 -1  3   22 o 242.502 17.247  71.863    10.032  60.506    16.689  78.288    12.553  218.835 32.580  252.495 20.776  -33.66006      38.64076 
1 1 1 -1  3   23 o 188.395 17.857  43.648    8.0250  0.0000    0.0000  43.648    8.0250  ?       ?       188.395 17.857  0.000000       17.85710 
1 1 1 -1  3   24 o 235.296 16.381  67.842    9.2473  59.861    15.620  72.148    11.474  216.867 30.691  241.867 19.824  -25.00085      36.53650 
1 1 1 -1  3   25 o 192.653 14.978  45.552    6.9119  48.121    12.149  44.322    8.4044  194.777 26.525  189.165 18.645  5.611801       32.42280 
1 1 1 -1  3   26 o 205.042 28.535  54.073    13.743  54.073    13.743  0.0000    0.0000  205.042 28.535  ?       ?       0.000000       28.53482 
1 1 1 -1  3   27 o 51.475  20.164  2.0400    3.6449  1.4306    4.6907  2.9688    5.7908  54.407  22.326  63.547  25.253  -9.140415      33.70655 
1 1 1 -1  3   28 o 221.358 20.869  61.815    11.021  0.0000    0.0000  61.815    11.021  ?       ?       221.358 20.869  0.000000       20.86904 
1 1 1 -1  3   29 o 234.277 17.906  68.792    10.051  54.496    17.383  75.973    12.319  196.192 38.073  244.573 21.069  -48.38150      43.51405 
1 1 1 -1  3   30 o 170.066 13.241  35.848    5.3938  25.466    10.626  39.452    6.2602  134.342 33.004  177.929 14.705  -43.58710      36.13198 
1 1 1 -1  3   31 o 191.298 30.705  50.736    13.701  50.736    13.701  0.0000    0.0000  191.298 30.705  ?       ?       0.000000       30.70456 
1 1 1 -1  3   32 o 152.976 19.654  30.280    7.0911  36.900    9.9710  23.504    10.087  165.374 25.817  127.388 32.650  37.98543       41.62386 
1 1 1 -1  4   1  o 412.795 21.926  207.532   21.773  200.546   30.765  214.542   30.818  403.784 31.816  417.965 30.756  -14.18112      44.25172 
1 1 1 -1  4   2  o 544.740 39.705  367.248   51.859  0.0000    0.0000  367.248   51.859  ?       ?       544.740 39.705  0.000000       39.70517 
1 1 1 -1  4   3  o 506.158 19.819  311.284   24.172  307.512   34.159  315.067   34.209  501.377 28.336  507.590 28.024  -6.213287      39.85334 
1 1 1 -1  4   4  o 827.747 40.639  846.477   80.965  860.396   114.496 832.556   114.506 824.974 57.854  810.797 58.899  14.17700       82.56021 
1 1 1 -1  4   5  o 383.780 15.372  178.647   14.214  184.863   20.100  172.430   20.103  389.539 21.456  376.040 22.243  13.49924       30.90525 
1 1 1 -1  4   6  o 285.690 23.330  99.967    15.951  99.967    15.951  0.0000    0.0000  285.690 23.330  ?       ?       0.000000       23.33005 
1 1 1 -1  4   7  o 367.613 19.526  164.640   17.267  168.936   24.452  160.366   24.388  370.740 27.515  360.997 28.207  9.742767       39.40421 
1 1 1 -1  4   8  o 420.732 17.004  215.260   17.236  228.104   31.390  209.716   20.623  429.712 30.455  414.540 20.672  15.17209       36.80777 
1 1 1 -1  4   9  o 929.705 70.429  1171.71   156.904 0.0000    0.0000  1171.71   156.904 ?       ?       929.705 70.429  0.000000       70.42911 
1 1 1 -1  4   10 o 606.153 30.261  454.976   44.144  463.362   62.601  446.681   62.260  603.944 43.220  592.507 43.835  11.43756       61.55861 
1 1 1 -1  4   11 o 541.292 31.097  362.872   40.467  380.628   72.600  354.869   48.741  539.189 56.615  531.863 38.214  7.325806       68.30505 
1 1 1 -1  4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  4   13 o 755.335 43.769  710.537   79.474  705.894   97.488  719.735   137.222 746.640 54.457  736.119 78.420  10.52112       95.47386 
1 1 1 -1  4   14 o 119.086 10.380  17.271    2.9545  21.203    5.5143  15.687    3.4991  131.087 17.891  113.138 13.049  17.94941       22.14403 
1 1 1 -1  4   15 o 246.540 16.553  73.914    9.7952  72.565    17.462  74.533    11.832  242.124 30.552  247.160 20.000  -5.036072      36.51561 
1 1 1 -1  4   16 o 380.375 20.609  175.981   18.855  0.0000    0.0000  175.981   18.855  ?       ?       380.375 20.609  0.000000       20.60932 
1 1 1 -1  4   17 o 806.734 39.552  803.013   76.799  817.607   109.918 789.093   107.349 804.836 56.937  790.819 56.601  14.01764       80.28352 
1 1 1 -1  4   18 o 911.449 45.004  1034.63   98.724  1062.34   141.212 1008.15   138.075 908.875 64.781  885.051 65.075  23.82373       91.82182 
1 1 1 -1  4   19 o 393.148 33.340  191.240   31.346  191.240   31.346  0.0000    0.0000  393.148 33.340  ?       ?       0.000000       33.33953 
1 1 1 -1  4   20 o 722.129 36.399  646.632   63.253  641.858   91.695  650.965   87.367  708.327 54.029  715.609 50.902  -7.281860      74.22997 
1 1 1 -1  4   21 f 252.998 16.840  78.096    10.227  64.965    16.813  85.808    12.885  227.462 31.457  264.632 20.323  -37.16943      37.45140 
1 1 1 -1  4   22 f 299.314 24.277  110.642   17.392  0.0000    0.0000  110.642   17.392  ?       ?       299.314 24.277  0.000000       24.27665 
1 1 1 -1  4   23 o 189.377 14.964  43.901    6.7858  34.953    11.694  48.444    8.3321  165.077 30.465  198.494 17.568  -33.41631      35.16734 
1 1 1 -1  4   24 o 175.853 14.508  37.922    6.1045  30.352    10.639  41.637    7.4536  153.237 29.831  183.811 16.989  -30.57420      34.32955 
1 1 1 -1  4   25 o 123.777 26.691  19.893    7.7410  19.893    7.7410  0.0000    0.0000  123.777 26.691  ?       ?       0.000000       26.69079 
1 1 1 -1  4   26 o 143.475 14.276  25.417    4.8793  22.234    9.1548  26.680    5.7666  129.618 29.869  146.469 16.600  -16.85176      34.17188 
1 1 1 -1  4   27 o 136.291 12.799  22.901    4.1619  29.976    9.2190  21.090    4.6643  151.777 26.100  130.195 15.120  21.58205       30.16352 
1 1 1 -1  4   28 o 70.002  21.543  6.2104    3.9961  0.0000    0.0000  6.2104    3.9961  ?       ?       70.002  21.543  0.000000       21.54273 
1 1 1 -1  4   29 o 224.109 16.703  62.846    8.9720  55.957    15.798  66.125    10.900  201.044 33.743  228.209 19.986  -27.16470      39.21755 
1 1 1 -1  4   30 o 127.104 20.063  20.921    5.9524  15.372    8.8642  25.477    8.0330  104.878 32.050  138.180 25.000  -33.30138      40.64703 
1 1 1 -1  4   31 o 141.527 20.506  26.083    6.8027  17.730    9.4703  34.988    9.7780  110.886 32.962  161.008 26.044  -50.12211      42.00949 
1 1 1 -1  5   1  o 390.650 30.147  187.419   28.212  0.0000    0.0000  187.419   28.212  ?       ?       390.650 30.147  0.000000       30.14658 
1 1 1 -1  5   2  o 591.156 29.742  427.652   42.311  432.512   59.819  422.786   59.855  590.485 42.240  583.575 42.781  6.910400       60.12063 
1 1 1 -1  5   3  f 648.692 32.332  516.030   50.476  517.988   71.371  514.071   71.396  644.748 46.157  642.206 46.361  2.542358       65.41989 
1 1 1 -1  5   4  o 591.326 29.746  428.289   42.329  418.692   59.829  437.908   59.897  580.094 43.026  593.709 42.060  -13.61530      60.16909 
1 1 1 -1  5   5  o 332.266 19.605  134.497   15.657  134.497   15.657  0.0000    0.0000  332.266 19.605  ?       ?       0.000000       19.60494 
1 1 1 -1  5   6  o 528.494 20.744  340.145   26.416  345.525   31.780  328.120   47.515  531.659 24.828  513.526 38.609  18.13269       45.90246 
1 1 1 -1  5   7  o 514.517 26.321  324.778   32.587  335.027   46.056  314.503   46.113  518.572 37.031  501.793 38.355  16.77866       53.31459 
1 1 1 -1  5   8  o 449.899 33.560  252.146   36.189  0.0000    0.0000  252.146   36.189  ?       ?       449.899 33.560  0.000000       33.56040 
1 1 1 -1  5   9  o 649.008 32.452  523.203   50.687  536.640   71.733  509.805   71.631  648.125 46.146  630.701 47.390  17.42444       66.14547 
1 1 1 -1  5   10 o 246.142 13.786  73.691    8.1597  86.055    17.669  70.340    9.1994  263.094 28.260  240.148 15.958  22.94571       32.45459 
1 1 1 -1  5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  5   12 o 122.319 25.227  18.898    7.2022  18.898    7.2022  0.0000    0.0000  122.319 25.227  ?       ?       0.000000       25.22680 
1 1 1 -1  5   13 o 576.180 28.656  405.758   39.736  383.932   56.433  427.221   55.962  556.366 42.331  587.992 39.654  -31.62640      58.00320 
1 1 1 -1  5   14 o 457.528 23.772  254.890   26.168  241.581   37.448  267.589   36.581  443.065 35.300  467.065 32.647  -24.00067      48.08264 
1 1 1 -1  5   15 o 346.293 26.018  146.613   21.593  0.0000    0.0000  146.613   21.593  ?       ?       346.293 26.018  0.000000       26.01806 
1 1 1 -1  5   16 o 47.620  14.461  2.7547    1.8083  -2.1468   2.8435  6.0830    2.3432  33.470  15.381  69.622  14.416  -36.15209      21.08047 
1 1 1 -1  5   17 o 319.618 17.135  124.170   13.173  129.232   19.511  119.929   17.859  324.834 25.073  313.082 23.806  11.75143       34.57391 
1 1 1 -1  5   18 o 236.558 19.575  68.410    11.079  68.410    11.079  0.0000    0.0000  236.558 19.575  ?       ?       0.000000       19.57499 
1 1 1 -1  5   19 o 665.941 33.581  547.357   53.815  535.079   77.531  558.772   74.757  649.963 49.788  666.077 46.786  -16.11365      68.32111 
1 1 1 -1  5   20 o 591.462 25.971  429.041   36.995  422.436   48.044  438.661   57.983  583.504 34.256  591.295 40.869  -7.791565      53.32645 
1 1 1 -1  5   21 o 413.777 31.419  213.116   31.152  0.0000    0.0000  213.116   31.152  ?       ?       413.777 31.419  0.000000       31.41920 
1 1 1 -1  5   22 o 362.873 20.453  161.626   17.846  161.212   27.714  161.919   23.325  357.998 32.417  361.023 26.956  -3.025177      42.15997 
1 1 1 -1  5   23 o 155.378 14.177  29.616    5.2594  29.400    9.9179  29.701    6.2036  151.439 28.163  155.097 16.837  -3.658417      32.81264 
1 1 1 -1  5   24 o 285.522 33.522  105.126   22.668  105.126   22.668  0.0000    0.0000  285.522 33.522  ?       ?       0.000000       33.52232 
1 1 1 -1  5   25 o 74.616  17.358  7.1116    3.0677  14.582    6.8138  5.2122    3.4357  105.632 26.708  64.863  19.978  40.76867       33.35262 
1 1 1 -1  5   26 o 213.643 15.356  56.311    7.8677  56.449    13.285  56.236    9.7640  209.395 26.901  212.203 19.269  -2.807602      33.08986 
1 1 1 -1  5   27 o 151.018 18.020  28.667    6.4405  0.0000    0.0000  28.667    6.4405  ?       ?       151.018 18.020  0.000000       18.02003 
1 1 1 -1  5   28 o 190.596 12.374  44.731    5.6630  42.170    13.097  45.319    6.2804  175.741 32.050  191.437 13.679  -15.69594      34.84724 
1 1 1 -1  5   29 o 97.057  17.535  12.114    3.9577  18.555    8.2538  10.191    4.5100  115.935 29.439  87.819  21.458  28.11591       36.42940 
1 1 1 -1  5   30 o 98.417  31.475  13.472    8.4489  13.472    8.4489  0.0000    0.0000  98.417  31.475  ?       ?       0.000000       31.47463 
1 1 1 -1  6   1  o 430.286 32.545  227.754   33.558  0.0000    0.0000  227.754   33.558  ?       ?       430.286 32.545  0.000000       32.54518 
1 1 1 -1  6   2  o 390.497 16.291  185.045   15.325  186.713   21.657  183.372   21.689  391.235 23.030  387.663 23.281  3.572510       32.74786 
1 1 1 -1  6   3  o 458.654 23.953  256.698   26.431  259.814   37.365  253.578   37.394  458.967 33.962  453.264 34.430  5.703461       48.36132 
1 1 1 -1  6   4  o 552.712 40.378  380.002   53.507  380.002   53.507  0.0000    0.0000  552.712 40.378  ?       ?       0.000000       40.37754 
1 1 1 -1  6   5  o 461.578 24.075  260.489   26.735  263.881   37.781  257.087   37.838  461.654 34.140  455.464 34.671  6.190796       48.65825 
1 1 1 -1  6   6  o 252.140 15.650  77.417    9.4798  77.396    13.382  77.438    13.431  250.982 22.318  251.035 22.396  -0.5299377E-01 31.61746 
1 1 1 -1  6   7  o 352.505 27.871  153.660   23.526  0.0000    0.0000  153.660   23.526  ?       ?       352.505 27.871  0.000000       27.87070 
1 1 1 -1  6   8  o 514.763 26.251  326.221   32.516  334.725   45.967  317.704   46.003  516.494 37.111  502.562 38.202  13.93195       53.25961 
1 1 1 -1  6   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  6   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  6   11 o 466.933 34.164  269.361   38.247  269.361   38.247  0.0000    0.0000  466.933 34.164  ?       ?       0.000000       34.16437 
1 1 1 -1  6   12 o 227.764 14.421  63.033    7.8890  65.977    11.226  60.161    11.089  232.331 20.215  221.664 20.971  10.66673       29.12740 
1 1 1 -1  6   13 o 792.306 38.560  771.576   73.536  772.536   104.144 770.621   103.849 785.472 55.272  784.540 55.181  0.9324341      78.10178 
1 1 1 -1  6   14 o 304.456 24.275  113.287   17.695  0.0000    0.0000  113.287   17.695  ?       ?       304.456 24.275  0.000000       24.27516 
1 1 1 -1  6   15 o 493.984 22.749  296.967   27.057  279.001   34.567  325.388   43.478  477.298 30.152  514.304 35.229  -37.00555      46.37012 
1 1 1 -1  6   16 o 599.532 27.195  439.085   39.260  425.173   50.428  460.492   62.555  587.417 35.728  608.759 42.837  -21.34198      55.78022 
1 1 1 -1  6   17 o 130.936 20.071  21.293    6.1425  21.293    6.1425  0.0000    0.0000  130.936 20.071  ?       ?       0.000000       20.07054 
1 1 1 -1  6   18 o 465.080 23.692  264.256   26.514  257.590   38.356  270.357   36.691  455.917 35.117  467.939 32.684  -12.02155      47.97352 
1 1 1 -1  6   19 o 716.765 35.636  637.209   61.473  611.111   87.953  662.132   85.952  690.737 53.151  721.755 49.629  -31.01794      72.71904 
1 1 1 -1  6   20 o 228.449 19.336  64.012    10.564  0.0000    0.0000  64.012    10.564  ?       ?       228.449 19.336  0.000000       19.33607 
1 1 1 -1  6   21 o 424.000 23.692  221.394   24.155  209.900   35.695  231.103   32.808  407.227 36.701  429.853 31.840  -22.62534      48.58729 
1 1 1 -1  6   22 o 233.113 15.413  66.462    8.6258  64.772    14.090  67.476    10.909  227.366 26.144  233.990 19.488  -6.623962      32.60790 
1 1 1 -1  6   23 o 365.151 32.685  170.086   28.509  170.086   28.509  0.0000    0.0000  365.151 32.685  ?       ?       0.000000       32.68467 
1 1 1 -1  6   24 o 182.281 14.555  40.845    6.3522  35.390    11.031  43.551    7.7699  165.306 28.679  187.567 17.355  -22.26088      33.52146 
1 1 1 -1  6   25 o 254.396 17.002  79.982    10.382  80.511    17.178  79.677    13.032  249.856 29.017  252.124 21.618  -2.267273      36.18506 
1 1 1 -1  6   26 o 36.981  15.549  0.2639    2.3553  0.0000    0.0000  0.2639    2.3553  ?       ?       36.981  15.549  0.000000       15.54900 
1 1 1 -1  6   27 o 297.304 18.952  110.824   13.532  94.849    20.226  123.772   18.209  265.907 32.158  310.476 24.490  -44.56970      40.42190 
1 1 1 -1  6   28 o 215.305 16.686  58.047    8.6055  52.676    14.915  60.727    10.536  195.535 32.753  218.453 20.206  -22.91852      38.48456 
1 1 1 -1  6   29 o 33.947  15.766  -2.5443   3.1044  -2.5443   3.1044  0.0000    0.0000  33.947  15.766  ?       ?       0.000000       15.76574 
1 1 1 -1  6   30 o 235.646 18.561  70.732    10.474  58.289    18.551  76.555    12.691  195.753 40.587  242.786 21.886  -47.03232      46.11202 
1 1 1 -1  7   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  7   9  o 91.645  11.159  10.312    2.4182  12.400    4.1017  9.2002    2.9938  99.584  17.710  85.884  14.983  13.69980       23.19766 
1 1 1 -1  7   10 o 210.639 20.367  54.396    10.228  54.396    10.228  0.0000    0.0000  210.639 20.367  ?       ?       0.000000       20.36676 
1 1 1 -1  7   11 o 251.860 15.401  77.082    9.3198  73.748    13.151  80.447    13.210  245.399 22.445  256.530 21.528  -11.13031      31.10052 
1 1 1 -1  7   12 o 173.646 13.178  36.674    5.4834  34.997    7.7495  38.356    7.7598  168.840 19.361  176.989 18.430  -8.148865      26.73067 
1 1 1 -1  7   13 o 395.812 29.660  191.882   28.136  0.0000    0.0000  191.882   28.136  ?       ?       395.812 29.660  0.000000       29.65975 
1 1 1 -1  7   14 o 775.098 33.292  735.725   62.153  746.835   79.687  718.468   99.315  777.417 42.621  756.826 54.724  20.59180       69.36335 
1 1 1 -1  7   15 o 883.227 43.376  967.043   92.209  983.167   130.566 950.999   130.241 878.779 61.939  863.524 62.904  15.25458       88.28000 
1 1 1 -1  7   16 o 271.458 18.016  89.765    11.740  89.765    11.740  0.0000    0.0000  271.458 18.016  ?       ?       0.000000       18.01564 
1 1 1 -1  7   17 o 322.774 17.719  126.786   13.755  122.942   19.881  130.316   19.050  316.289 26.273  326.091 24.374  -9.802002      35.83751 
1 1 1 -1  7   18 o 222.383 14.995  60.221    8.0033  54.382    11.882  65.069    10.828  209.810 23.882  230.513 19.644  -20.70270      30.92320 
1 1 1 -1  7   19 o 657.639 44.716  548.178   70.574  0.0000    0.0000  548.178   70.574  ?       ?       657.639 44.716  0.000000       44.71628 
1 1 1 -1  7   20 f 332.783 18.533  135.413   14.831  134.126   21.883  136.506   20.170  328.578 27.848  332.303 25.332  -3.725769      37.64643 
1 1 1 -1  7   21 o 562.356 26.181  391.804   35.447  388.198   45.866  397.152   55.858  554.618 34.424  555.207 41.984  -0.5890503     54.29233 
1 1 1 -1  7   22 o 218.976 25.532  60.253    13.245  60.253    13.245  0.0000    0.0000  218.976 25.532  ?       ?       0.000000       25.53203 
1 1 1 -1  7   23 o 474.146 24.908  281.180   28.412  304.595   42.172  261.717   38.448  484.240 36.338  449.221 35.746  35.01901       50.97294 
1 1 1 -1  7   24 o 178.526 14.688  39.255    6.2747  51.909    11.227  33.506    7.5669  202.665 23.373  163.545 19.552  39.11998       30.47251 
1 1 1 -1  7   25 o 251.830 21.005  79.611    12.655  0.0000    0.0000  79.611    12.655  ?       ?       251.830 21.005  0.000000       21.00547 
1 1 1 -1  7   26 o 152.071 14.420  28.684    5.2310  33.640    10.134  26.883    6.1077  159.822 27.239  146.201 17.661  13.62143       32.46362 
1 1 1 -1  7   27 o 306.760 19.410  118.654   14.301  136.509   23.520  108.180   18.014  319.074 30.919  287.881 26.206  31.19305       40.53097 
1 1 1 -1  7   28 o 177.026 30.638  42.982    12.620  42.982    12.620  0.0000    0.0000  177.026 30.638  ?       ?       0.000000       30.63757 
1 1 1 -1  7   29 o 249.883 15.035  78.015    9.0280  76.796    12.655  79.278    12.883  243.499 21.756  247.398 21.792  -3.899582      30.79339 
1 1 1 -1  8   1  o 406.695 16.658  200.913   16.321  200.235   23.077  201.591   23.085  404.714 23.723  406.103 23.648  -1.388245      33.49631 
1 1 1 -1  8   2  f 250.473 22.699  77.048    13.577  77.048    13.577  0.0000    0.0000  250.473 22.699  ?       ?       0.000000       22.69921 
1 1 1 -1  8   3  o 333.202 18.873  135.408   15.120  139.549   21.363  131.252   21.403  336.624 26.500  326.169 27.435  10.45572       38.14322 
1 1 1 -1  8   4  o 246.191 15.759  73.882    9.3175  79.171    13.163  68.571    13.191  253.820 21.689  235.708 23.492  18.11172       31.97340 
1 1 1 -1  8   5  o 551.873 28.313  375.746   37.596  396.343   53.151  355.121   53.187  561.220 39.480  529.720 41.931  31.49994       57.59244 
1 1 1 -1  8   6  o 230.008 21.838  65.159    11.981  0.0000    0.0000  65.159    11.981  ?       ?       230.008 21.838  0.000000       21.83775 
1 1 1 -1  8   7  o 197.758 11.634  47.513    5.5298  51.538    6.8248  39.819    9.4351  205.732 13.821  179.306 22.275  26.42619       26.21399 
1 1 1 -1  8   8  o 203.518 14.578  50.453    7.1155  53.641    9.9987  47.182    10.128  209.072 20.055  195.648 21.813  13.42352       29.63149 
1 1 1 -1  8   9  o 330.833 19.957  133.383   15.866  133.383   15.866  0.0000    0.0000  330.833 19.957  ?       ?       0.000000       19.95685 
1 1 1 -1  8   10 o 653.959 28.693  522.379   45.191  535.665   72.544  513.953   57.769  656.236 46.082  646.079 37.194  10.15662       59.21944 
1 1 1 -1  8   11 o 887.765 42.931  972.008   91.741  927.972   129.701 1016.10   129.781 856.893 63.139  898.664 60.165  -41.77185      87.21436 
1 1 1 -1  8   12 o 615.105 44.157  468.128   65.137  0.0000    0.0000  468.128   65.137  ?       ?       615.105 44.157  0.000000       44.15688 
1 1 1 -1  8   13 o 285.619 16.736  99.122    11.490  100.934   16.271  97.320    16.228  287.299 23.669  282.013 24.064  5.286285       33.75338 
1 1 1 -1  8   14 o 408.506 21.309  203.161   20.943  196.316   29.641  209.986   29.596  399.659 30.961  413.674 29.835  -14.01483      42.99641 
1 1 1 -1  8   15 f 109.722 19.267  15.034    4.9176  15.034    4.9176  0.0000    0.0000  109.722 19.267  ?       ?       0.000000       19.26691 
1 1 1 -1  8   16 o 410.816 21.571  205.803   21.319  216.119   30.272  195.652   30.030  419.044 30.124  398.243 31.490  20.80023       43.57812 
1 1 1 -1  8   17 o 648.656 31.818  518.561   49.676  507.406   70.390  529.629   70.114  634.433 46.275  648.962 45.031  -14.52899      64.56874 
1 1 1 -1  8   18 o 261.335 22.585  83.965    14.110  0.0000    0.0000  83.965    14.110  ?       ?       261.335 22.585  0.000000       22.58549 
1 1 1 -1  8   19 o 188.405 13.745  43.296    6.2089  43.242    9.3370  43.339    8.3134  186.997 21.047  187.699 18.590  -0.7019348     28.08115 
1 1 1 -1  8   20 o 172.530 11.435  36.247    4.7361  37.428    6.3045  34.717    7.1753  174.778 15.089  167.740 18.000  7.037735       23.48741 
1 1 1 -1  8   21 o 392.573 22.854  190.651   21.566  209.241   27.482  160.852   34.794  408.890 28.009  350.567 41.942  58.32343       50.43403 
1 1 1 -1  8   22 o 192.307 18.625  45.836    8.5390  51.473    10.634  35.601    14.328  202.875 22.066  163.142 37.206  39.73300       43.25724 
1 1 1 -1  8   23 o 194.761 14.812  46.657    6.9125  49.128    11.057  45.072    8.8567  197.120 23.709  190.089 19.579  7.031662       30.74795 
1 1 1 -1  8   24 o 231.463 21.733  67.395    12.002  0.0000    0.0000  67.395    12.002  ?       ?       231.463 21.733  0.000000       21.73257 
1 1 1 -1  8   25 o 71.404  18.696  6.5694    3.2604  5.7281    5.9962  6.9226    3.8849  72.395  26.409  73.376  20.915  -0.9805832     33.68756 
1 1 1 -1  8   26 o 180.515 15.348  40.557    6.6252  36.165    11.304  42.855    8.1769  163.906 29.658  184.313 18.632  -20.40671      35.02445 
1 1 1 -1  8   27 o 224.167 30.860  68.234    16.258  68.234    16.258  0.0000    0.0000  224.167 30.860  ?       ?       0.000000       30.85974 
1 1 1 -1  8   28 o 104.089 16.524  13.855    4.0137  7.4460    7.5483  16.382    4.7393  79.609  29.529  112.827 18.004  -33.21756      34.58418 
1 1 1 -1  9   1  o 385.011 30.128  183.310   27.781  183.310   27.781  0.0000    0.0000  385.011 30.128  ?       ?       0.000000       30.12768 
1 1 1 -1  9   2  o 476.084 27.853  279.359   31.874  279.359   31.874  0.0000    0.0000  476.084 27.853  ?       ?       0.000000       27.85282 
1 1 1 -1  9   3  o 245.967 11.807  73.441    6.9909  83.592    13.572  69.775    8.1562  260.804 21.753  239.435 14.173  21.36960       25.96310 
1 1 1 -1  9   4  o 258.018 16.277  81.204    10.088  90.602    14.307  71.912    14.225  271.481 22.018  241.036 24.799  30.44418       33.16318 
1 1 1 -1  9   5  o 425.624 32.782  225.381   33.426  0.0000    0.0000  225.381   33.426  ?       ?       425.624 32.782  0.000000       32.78213 
1 1 1 -1  9   6  o 450.507 20.786  247.704   22.546  255.621   28.543  234.568   36.766  456.264 26.020  433.871 35.407  22.39301       43.94001 
1 1 1 -1  9   7  o 461.886 24.171  260.828   26.859  263.996   37.975  257.658   37.994  461.757 34.310  455.997 34.774  5.760040       48.85101 
1 1 1 -1  9   8  o 490.285 36.309  297.074   42.673  297.074   42.673  0.0000    0.0000  490.285 36.309  ?       ?       0.000000       36.30945 
1 1 1 -1  9   9  o 558.654 28.259  381.195   37.990  380.366   53.681  382.027   53.772  554.698 40.362  555.921 40.339  -1.222412      57.06400 
1 1 1 -1  9   10 o 520.964 26.623  330.871   33.374  330.532   47.152  331.211   47.244  518.085 37.962  518.610 37.997  -0.5251465     53.71099 
1 1 1 -1  9   11 o 917.524 64.415  1064.08   141.781 0.0000    0.0000  1064.08   141.781 ?       ?       917.524 64.415  0.000000       64.41547 
1 1 1 -1  9   12 o 206.734 14.702  51.976    7.2898  50.405    10.200  53.617    10.422  202.749 21.150  209.211 20.914  -6.462051      29.74396 
1 1 1 -1  9   13 o 403.221 18.594  197.546   18.052  207.032   29.454  191.839   22.845  410.737 29.908  396.483 23.979  14.25336       38.33357 
1 1 1 -1  9   14 o 407.141 21.789  202.020   21.340  207.134   30.189  196.912   30.169  410.382 30.693  399.873 31.505  10.50934       43.98385 
1 1 1 -1  9   15 f 35.656  15.519  -0.4708   2.4988  -0.4708   2.4988  0.0000    0.0000  35.656  15.519  ?       ?       0.000000       15.51892 
1 1 1 -1  9   16 o 125.545 13.688  19.315    4.0817  19.121    5.7353  19.514    5.8103  123.903 19.843  125.189 19.889  -1.286842      28.09426 
1 1 1 -1  9   17 o 229.991 17.865  64.667    9.8416  59.719    17.325  67.024    11.958  217.305 34.149  233.534 21.450  -16.22916      40.32634 
1 1 1 -1  9   18 o 189.077 16.386  43.781    7.4062  45.340    12.631  42.964    9.1427  189.820 28.437  186.506 20.650  3.313919       35.14440 
1 1 1 -1  9   19 o 617.690 30.920  476.075   45.962  510.711   65.313  442.092   64.693  630.242 43.186  583.553 46.299  46.68835       63.31361 
1 1 1 -1  9   20 o 177.465 14.126  38.555    6.0024  37.111    9.5374  39.501    7.7239  171.954 23.596  178.850 18.139  -6.895874      29.76184 
1 1 1 -1  9   21 o 91.551  23.720  10.780    5.2848  10.780    5.2848  0.0000    0.0000  91.551  23.720  ?       ?       0.000000       23.72041 
1 1 1 -1  9   22 o 142.806 15.332  25.231    5.2034  26.887    7.9615  23.996    6.8749  145.235 23.509  137.665 21.378  7.569962       31.77601 
1 1 1 -1  9   23 o 290.844 24.130  106.847   16.791  0.0000    0.0000  106.847   16.791  ?       ?       290.844 24.130  0.000000       24.13031 
1 1 1 -1  9   24 o 244.148 16.574  73.887    9.7114  74.338    15.059  73.567    12.706  240.199 26.403  241.218 22.063  -1.019531      34.40818 
1 1 1 -1  9   25 o 104.432 16.247  13.798    3.9631  15.576    6.8249  12.893    4.8679  107.944 26.409  99.533  20.923  8.411636       33.69331 
1 1 1 -1  9   26 o 37.747  17.641  -3.5989   3.9848  -3.5989   3.9848  0.0000    0.0000  37.747  17.641  ?       ?       0.000000       17.64061 
1 1 1 -1  9   27 f 71.665  17.881  6.7023    3.0835  3.7708    6.3018  7.6251    3.5357  66.286  26.343  76.217  19.221  -9.930481      32.60960 
1 1 1 -1  9   28 o 194.777 16.039  47.716    7.4754  58.024    13.067  42.701    9.1140  208.053 26.625  181.502 21.198  26.55052       34.03277 
1 1 1 -1  10  1  o 315.220 26.286  122.733   19.822  122.733   19.822  0.0000    0.0000  315.220 26.286  ?       ?       0.000000       26.28603 
1 1 1 -1  10  2  o 469.310 24.651  270.565   27.833  277.523   39.367  263.611   39.356  471.301 34.844  458.841 35.811  12.46005       49.96551 
1 1 1 -1  10  3  o 324.919 16.382  128.562   12.809  152.862   21.335  114.868   16.017  352.361 25.247  306.017 21.823  46.34381       33.37132 
1 1 1 -1  10  4  o 267.190 23.750  87.893    15.161  0.0000    0.0000  87.893    15.161  ?       ?       267.190 23.750  0.000000       23.75044 
1 1 1 -1  10  5  o 208.423 14.884  52.923    7.4403  61.320    10.618  44.821    10.429  223.689 19.867  190.368 23.169  33.32054       30.52057 
1 1 1 -1  10  6  o 486.165 25.320  288.930   29.616  312.957   41.881  264.896   41.886  503.333 34.677  461.837 37.900  41.49548       51.37016 
1 1 1 -1  10  7  o 285.746 24.533  100.043   16.761  100.043   16.761  0.0000    0.0000  285.746 24.533  ?       ?       0.000000       24.53315 
1 1 1 -1  10  8  o 349.682 19.656  148.698   16.527  145.176   23.296  152.268   23.450  344.139 28.289  352.594 27.772  -8.454132      39.64283 
1 1 1 -1  10  9  o 290.501 20.120  102.774   14.024  111.307   17.200  85.853    24.221  301.870 23.793  261.822 39.550  40.04779       46.15489 
1 1 1 -1  10  10 o 540.622 30.198  357.208   39.257  0.0000    0.0000  357.208   39.257  ?       ?       540.622 30.198  0.000000       30.19760 
1 1 1 -1  10  11 o 887.203 38.927  968.344   83.175  1036.94   132.815 924.084   106.687 905.945 61.082  860.565 51.587  45.37988       79.95155 
1 1 1 -1  10  12 o 414.190 22.079  208.966   21.998  215.567   31.032  202.297   31.189  418.922 30.900  405.467 32.124  13.45432       44.57343 
1 1 1 -1  10  13 o 537.969 27.472  354.007   35.562  363.734   50.234  344.234   50.350  541.890 38.652  526.654 39.897  15.23602       55.54918 
1 1 1 -1  10  14 o 197.584 20.998  47.976    9.8629  47.976    9.8629  0.0000    0.0000  197.584 20.998  ?       ?       0.000000       20.99751 
1 1 1 -1  10  15 o 335.757 16.092  137.023   13.006  138.114   16.338  135.135   21.489  336.431 20.208  331.349 27.099  5.082245       33.80432 
1 1 1 -1  10  16 o 387.794 20.888  183.722   19.483  191.007   27.468  176.345   27.640  393.251 29.139  377.330 30.604  15.92041       42.25747 
1 1 1 -1  10  17 o 214.101 21.980  56.595    11.200  0.0000    0.0000  56.595    11.200  ?       ?       214.101 21.980  0.000000       21.97973 
1 1 1 -1  10  18 o 192.341 14.740  45.226    6.7925  46.887    9.8222  43.704    9.4037  194.573 21.255  187.812 21.104  6.761673       29.95244 
1 1 1 -1  10  19 o 250.499 15.942  76.790    9.5908  90.488    13.797  63.979    13.342  270.640 21.287  226.283 24.830  44.35690       32.70514 
1 1 1 -1  10  20 o 84.456  23.483  9.1008    4.9610  9.1008    4.9610  0.0000    0.0000  84.456  23.483  ?       ?       0.000000       23.48307 
1 1 1 -1  10  21 o 153.347 14.246  28.952    5.2138  22.285    8.1355  33.599    6.7918  131.098 26.614  164.562 17.356  -33.46452      31.77380 
1 1 1 -1  10  22 o 113.689 19.137  16.385    5.0663  12.194    10.656  17.609    5.7589  100.500 35.374  117.415 21.091  -16.91522      41.18445 
1 1 1 -1  10  23 o 54.925  19.028  3.4154    3.0761  4.8367    5.1021  2.6038    3.8557  67.074  24.376  54.464  20.901  12.61021       32.11027 
1 1 1 -1  10  24 o 104.634 16.270  13.839    3.9766  12.090    6.8667  14.721    4.8777  95.435  27.990  107.002 19.604  -11.56654      34.17273 
1 1 1 -1  10  25 o 53.856  19.578  3.0865    3.2915  7.6035    6.0749  1.2095    3.9161  78.333  26.755  49.510  20.366  28.82266       33.62500 
1 1 1 -1  10  26 o 167.189 14.897  34.928    5.9500  41.177    10.381  31.870    7.2612  176.559 25.056  157.766 19.477  18.79285       31.73553 
1 1 1 -1  10  27 o 122.783 17.150  19.244    4.9453  34.660    9.0574  12.697    5.9028  161.932 23.884  96.700  25.076  65.23161       34.63076 
1 1 1 -1  11  1  o 297.781 17.713  108.189   12.677  114.665   17.971  101.775   17.885  305.127 24.604  286.984 26.099  18.14252       35.86793 
1 1 1 -1  11  2  o 352.186 19.859  151.465   16.817  160.247   23.878  142.821   23.689  360.383 27.655  339.688 29.168  20.69568       40.19466 
1 1 1 -1  11  3  o 482.198 28.070  285.846   32.537  0.0000    0.0000  285.846   32.537  ?       ?       482.198 28.070  0.000000       28.07047 
1 1 1 -1  11  4  o 630.250 27.556  486.354   41.828  494.083   53.399  474.082   67.287  632.487 35.108  614.731 45.665  17.75629       57.60069 
1 1 1 -1  11  5  o 195.605 14.671  46.581    6.8777  50.662    9.8521  42.702    9.6057  203.284 20.348  186.231 21.775  17.05292       29.80253 
1 1 1 -1  11  6  o 880.472 63.081  983.912   133.200 983.912   133.200 0.0000    0.0000  880.472 63.081  ?       ?       0.000000       63.08052 
1 1 1 -1  11  7  o 597.947 34.911  438.516   50.177  430.000   61.387  455.661   87.101  589.554 43.434  600.128 60.962  -10.57330      74.85280 
1 1 1 -1  11  8  o 674.354 29.680  554.813   48.203  560.929   77.350  550.930   61.634  672.402 47.964  669.643 38.283  2.759033       61.36884 
1 1 1 -1  11  9  o 208.114 17.793  52.834    8.8540  51.223    15.080  53.682    10.938  202.548 31.893  209.220 21.982  -6.671646      38.73454 
1 1 1 -1  11  10 o 599.370 43.400  445.311   62.375  0.0000    0.0000  445.311   62.375  ?       ?       599.370 43.400  0.000000       43.39979 
1 1 1 -1  11  11 o 830.437 41.080  852.769   82.105  842.687   116.062 862.870   116.166 815.062 59.389  825.272 58.688  -10.21014      83.49455 
1 1 1 -1  11  12 o 520.196 23.043  329.775   28.867  342.259   36.710  309.546   46.729  528.559 28.878  499.519 39.059  29.03970       48.57475 
1 1 1 -1  11  13 o 529.793 38.726  348.582   49.191  348.582   49.191  0.0000    0.0000  529.793 38.726  ?       ?       0.000000       38.72649 
1 1 1 -1  11  14 o 430.672 19.440  225.866   20.161  208.051   32.655  236.841   25.629  409.817 33.291  439.985 24.221  -30.16806      41.16970 
1 1 1 -1  11  15 o 129.661 14.501  20.635    4.4616  24.416    6.0855  16.241    6.5606  140.555 18.373  113.121 24.715  27.43377       30.79644 
1 1 1 -1  11  16 o 436.865 33.292  238.251   34.848  0.0000    0.0000  238.251   34.848  ?       ?       436.865 33.292  0.000000       33.29179 
1 1 1 -1  11  17 o 309.195 18.107  116.989   13.457  117.910   18.864  116.034   19.203  308.362 25.569  305.656 26.278  2.705505       36.66531 
1 1 1 -1  11  18 o 310.506 18.306  118.259   13.662  109.704   19.300  126.852   19.343  296.146 27.302  319.379 25.292  -23.23303      37.21656 
1 1 1 -1  11  19 o 47.338  20.220  -0.0191   4.0900  -0.0191   4.0900  0.0000    0.0000  47.338  20.220  ?       ?       0.000000       20.22026 
1 1 1 -1  11  20 o 451.995 24.142  255.292   26.249  273.538   37.279  237.352   36.965  460.586 33.760  426.866 36.211  33.72012       49.50682 
1 1 1 -1  11  21 o 314.573 18.900  122.627   14.287  127.613   20.274  117.709   20.137  316.897 26.750  303.685 27.772  13.21164       38.55970 
1 1 1 -1  11  22 o 307.080 43.736  131.879   31.509  0.0000    0.0000  131.879   31.509  ?       ?       307.080 43.736  0.000000       43.73583 
1 1 1 -1  11  23 o 242.975 16.338  73.300    9.5283  71.896    14.196  74.452    12.854  236.155 25.293  242.072 22.243  -5.917465      33.68179 
1 1 1 -1  11  24 o 301.973 19.032  114.703   13.804  112.542   20.348  116.546   18.790  291.251 29.337  299.040 26.294  -7.788300      39.39610 
1 1 1 -1  11  25 o 140.531 25.340  26.282    8.2810  26.282    8.2810  0.0000    0.0000  140.531 25.340  ?       ?       0.000000       25.33996 
1 1 1 -1  11  26 o 100.650 19.755  13.250    4.6289  11.446    7.1574  14.546    6.0690  91.835  28.922  103.772 24.601  -11.93717      37.96963 
1 1 1 -1  12  1  o 301.338 18.055  110.662   13.075  104.221   18.501  117.090   18.480  290.755 26.652  308.685 25.011  -17.93005      36.54982 
1 1 1 -1  12  2  o 484.596 36.314  291.009   42.176  0.0000    0.0000  291.009   42.176  ?       ?       484.596 36.314  0.000000       36.31411 
1 1 1 -1  12  3  o 515.541 26.617  324.847   33.016  322.122   46.667  327.577   46.716  510.063 38.174  514.486 37.876  -4.422546      53.77594 
1 1 1 -1  12  4  o 522.591 26.865  333.400   33.780  327.159   47.734  339.661   47.811  514.578 38.707  524.581 38.010  -10.00342      54.24944 
1 1 1 -1  12  5  o 550.682 22.020  368.550   29.216  356.994   41.271  380.159   41.365  539.982 31.799  557.508 30.853  -17.52643      44.30653 
1 1 1 -1  12  6  o 491.981 36.525  297.650   43.073  297.650   43.073  0.0000    0.0000  491.981 36.525  ?       ?       0.000000       36.52471 
1 1 1 -1  12  7  o 381.234 21.074  176.756   19.321  137.373   27.160  217.108   27.492  333.706 34.195  421.681 27.149  -87.97467      43.66208 
1 1 1 -1  12  8  o 969.561 47.913  1165.60   111.804 931.327   158.005 1400.53   158.226 847.926 78.060  1053.44 62.495  -205.5112      99.99527 
1 1 1 -1  12  9  o 619.287 44.853  476.414   66.605  0.0000    0.0000  476.414   66.605  ?       ?       619.287 44.853  0.000000       44.85257 
1 1 1 -1  12  10 o 741.483 36.701  677.163   65.496  632.083   92.546  722.399   92.704  707.829 54.577  759.054 50.882  -51.22577      74.61665 
1 1 1 -1  12  11 o 434.654 23.179  230.473   24.235  216.255   34.142  244.911   34.406  418.422 34.094  445.980 32.172  -27.55786      46.87632 
1 1 1 -1  12  12 o 250.645 23.696  77.181    14.169  77.181    14.169  0.0000    0.0000  250.645 23.696  ?       ?       0.000000       23.69585 
1 1 1 -1  12  13 f 139.016 17.492  23.822    5.7411  21.859    7.0302  27.751    9.9471  132.101 22.872  148.057 28.866  -15.95570      36.82859 
1 1 1 -1  12  14 o 257.103 16.651  80.598    10.280  79.751    14.428  81.471    14.650  254.431 23.764  257.160 23.869  -2.729126      33.68163 
1 1 1 -1  12  15 o 544.926 41.185  376.211   53.781  0.0000    0.0000  376.211   53.781  ?       ?       544.926 41.185  0.000000       41.18505 
1 1 1 -1  12  16 o 155.665 14.534  29.697    5.3988  28.482    7.3724  31.102    7.9280  151.230 20.738  158.018 21.325  -6.788162      29.74607 
1 1 1 -1  12  17 o 413.736 19.976  210.223   19.894  244.154   32.484  189.859   25.166  440.963 30.705  390.432 26.863  50.53113       40.79723 
1 1 1 -1  12  18 o 222.509 22.530  61.740    11.936  61.740    11.936  0.0000    0.0000  222.509 22.530  ?       ?       0.000000       22.53016 
1 1 1 -1  12  19 o 272.848 17.563  91.750    11.508  93.370    16.345  90.158    16.205  272.377 25.139  267.504 25.397  4.872559       35.73448 
1 1 1 -1  12  20 o 279.385 17.711  96.468    11.884  101.049   16.897  91.984    16.719  282.771 25.008  269.188 26.051  13.58307       36.11190 
1 1 1 -1  12  21 o 420.501 34.788  233.954   35.001  0.0000    0.0000  233.954   35.001  ?       ?       420.501 34.788  0.000000       34.78826 
1 1 1 -1  12  22 o 129.426 16.647  21.030    5.0813  17.687    6.8729  25.061    7.5464  115.784 25.296  139.160 23.284  -23.37667      34.38080 
1 1 1 -1  12  23 o 101.704 21.493  13.523    5.1119  16.147    6.0859  7.2361    9.4200  110.674 23.504  84.074  32.563  26.59962       40.15923 
1 1 1 -1  12  24 o 96.673  27.134  12.636    6.5901  12.636    6.5901  0.0000    0.0000  96.673  27.134  ?       ?       0.000000       27.13358 
1 1 1 -1  12  25 o 86.322  18.939  9.7485    3.8382  16.215    5.3514  2.8981    5.5080  111.303 20.676  61.147  24.518  50.15582       32.07214 
1 1 1 -1  13  1  o 144.589 16.468  25.651    5.6462  0.0000    0.0000  25.651    5.6462  ?       ?       144.589 16.468  0.000000       16.46803 
1 1 1 -1  13  2  o 1465.29 64.232  2722.99   226.671 2748.42   360.565 2706.37   291.469 1414.54 106.360 1435.96 84.449  -21.41406      135.8091 
1 1 1 -1  13  3  o 962.728 42.062  1142.14   97.527  1159.27   155.652 1131.08   125.137 954.469 67.993  951.370 54.713  3.099548       87.27319 
1 1 1 -1  13  4  o 304.374 15.742  112.408   11.528  124.165   19.048  105.612   14.481  318.766 24.950  294.464 20.498  24.30191       32.29053 
1 1 1 -1  13  5  o 301.831 25.740  111.475   18.578  111.475   18.578  0.0000    0.0000  301.831 25.740  ?       ?       0.000000       25.74030 
1 1 1 -1  13  6  o 663.001 33.112  537.934   52.833  426.366   74.636  649.987   74.799  583.459 53.584  725.718 42.883  -142.2582      68.63070 
1 1 1 -1  13  7  o 496.657 25.912  300.819   30.962  213.036   43.644  389.757   43.930  413.286 44.439  563.986 32.400  -150.7003      54.99630 
1 1 1 -1  13  8  o 497.132 37.108  305.072   44.216  0.0000    0.0000  305.072   44.216  ?       ?       497.132 37.108  0.000000       37.10810 
1 1 1 -1  13  9  o 305.778 15.100  113.491   11.113  65.951    17.999  142.778   14.127  229.707 33.436  342.809 17.124  -113.1020      37.56597 
1 1 1 -1  13  10 o 466.152 24.863  265.446   27.880  186.974   39.238  345.457   39.621  386.173 42.805  530.292 31.084  -144.1183      52.90090 
1 1 1 -1  13  11 o 143.315 21.601  25.529    7.2420  25.529    7.2420  0.0000    0.0000  143.315 21.601  ?       ?       0.000000       21.60150 
1 1 1 -1  13  12 o 417.550 19.613  212.430   19.715  199.379   31.986  220.427   25.037  400.964 33.344  424.252 24.549  -23.28824      41.40643 
1 1 1 -1  13  13 o 721.642 36.364  648.515   63.149  632.063   89.206  665.041   89.407  700.393 53.153  719.635 51.808  -19.24237      74.22427 
1 1 1 -1  13  14 f 125.260 23.953  19.849    6.9796  0.0000    0.0000  19.849    6.9796  ?       ?       125.260 23.953  0.000000       23.95271 
1 1 1 -1  13  15 o 391.648 18.765  187.667   17.691  196.880   28.829  182.103   22.406  396.982 30.309  384.054 24.289  12.92773       38.84096 
1 1 1 -1  13  16 o 94.594  17.416  11.261    3.8309  16.142    5.4034  6.3287    5.4321  113.057 20.553  74.228  25.301  38.82912       32.59765 
1 1 1 -1  13  17 o 199.584 21.654  49.662    10.267  49.662    10.267  0.0000    0.0000  199.584 21.654  ?       ?       0.000000       21.65393 
1 1 1 -1  13  18 o 72.761  18.448  6.7583    3.2445  10.860    4.4674  2.1801    4.7199  92.038  20.618  57.077  22.760  34.96149       30.71018 
1 1 1 -1  13  19 o 245.237 14.093  73.743    8.3090  68.986    10.129  83.533    14.530  236.038 17.908  257.580 23.628  -21.54257      29.64758 
1 1 1 -1  13  20 o 447.832 35.972  266.511   38.565  0.0000    0.0000  266.511   38.565  ?       ?       447.832 35.972  0.000000       35.97178 
1 1 1 -1  13  21 f 317.692 19.454  126.290   14.849  113.467   20.955  139.224   21.045  294.112 29.928  328.576 26.761  -34.46375      40.14792 
1 1 1 -1  13  22 o 156.274 15.921  30.527    5.9228  24.256    8.2553  37.180    8.5025  135.176 26.242  170.557 21.098  -35.38173      33.67198 
1 1 1 -1  13  23 o 155.282 22.725  31.342    8.2673  31.342    8.2673  0.0000    0.0000  155.282 22.725  ?       ?       0.000000       22.72543 
1 1 1 -1  13  24 o 178.229 19.380  40.592    8.2048  37.834    9.6770  47.647    15.475  169.366 24.367  181.646 36.554  -12.27995      43.93129 
1 1 1 -1  14  1  o 388.101 16.498  182.660   15.423  189.920   21.831  175.427   21.791  394.910 22.997  379.352 23.915  15.55835       33.17815 
1 1 1 -1  14  2  o 770.873 33.579  726.692   62.343  712.364   79.847  749.068   99.782  759.833 43.711  775.032 53.659  -15.19855      69.20959 
1 1 1 -1  14  3  o 1286.50 63.305  2080.76   196.017 2096.79   277.244 2064.75   277.175 1264.65 91.423  1254.08 92.192  10.56958       129.8364 
1 1 1 -1  14  4  o 921.568 65.779  1075.14   145.389 1075.14   145.389 0.0000    0.0000  921.568 65.779  ?       ?       0.000000       65.77905 
1 1 1 -1  14  5  o 186.312 17.447  42.407    7.7565  36.650    9.3843  54.819    13.780  172.223 23.156  210.434 27.804  -38.21144      36.18383 
1 1 1 -1  14  6  o 693.083 33.283  588.893   55.529  495.314   70.936  736.987   89.237  630.648 46.927  769.240 48.295  -138.5920      67.33911 
1 1 1 -1  14  7  f 297.134 26.016  108.321   18.475  0.0000    0.0000  108.321   18.475  ?       ?       297.134 26.016  0.000000       26.01639 
1 1 1 -1  14  8  o 516.884 31.071  328.037   38.594  306.454   66.686  338.907   47.326  489.662 57.505  523.351 37.709  -33.68915      68.76595 
1 1 1 -1  14  9  o 229.795 16.851  64.360    9.2834  49.168    12.969  80.325    13.295  198.795 27.779  256.135 21.704  -57.33983      35.25247 
1 1 1 -1  14  10 o 470.843 37.801  275.763   42.608  275.763   42.608  0.0000    0.0000  470.843 37.801  ?       ?       0.000000       37.80065 
1 1 1 -1  14  11 o 480.556 21.226  281.747   24.565  167.653   39.465  353.913   31.387  362.698 46.111  537.869 24.233  -175.1707      52.09045 
1 1 1 -1  14  12 o 329.114 19.692  132.381   15.575  96.298    21.806  169.960   22.253  277.094 33.260  371.766 24.938  -94.67175      41.57048 
1 1 1 -1  14  13 o 552.005 41.583  387.380   55.009  0.0000    0.0000  387.380   55.009  ?       ?       552.005 41.583  0.000000       41.58293 
1 1 1 -1  14  14 o 315.633 18.883  122.087   14.324  116.959   20.171  127.303   20.343  306.321 27.570  320.027 26.569  -13.70605      38.28905 
1 1 1 -1  14  15 o 282.416 14.972  97.386    10.171  96.879    12.698  98.294    16.992  280.750 18.843  280.805 25.337  -0.5447388E-01 31.57565 
1 1 1 -1  14  16 o 77.768  23.999  7.5097    4.9553  7.5097    4.9553  0.0000    0.0000  77.768  23.999  ?       ?       0.000000       23.99927 
1 1 1 -1  14  17 o 98.101  15.299  12.035    3.5053  13.419    5.5863  11.137    4.5020  101.999 23.210  93.229  20.556  8.769745       31.00354 
1 1 1 -1  14  18 o 183.474 15.045  41.481    6.6057  43.643    9.2838  39.265    9.4011  186.484 20.985  176.225 22.618  10.25989       30.85310 
1 1 1 -1  14  19 o 212.440 23.155  57.219    11.684  0.0000    0.0000  57.219    11.684  ?       ?       212.440 23.155  0.000000       23.15453 
1 1 1 -1  14  20 o 387.667 22.263  189.771   20.749  192.658   29.367  186.894   29.319  381.691 32.168  375.396 32.676  6.294403       45.85330 
1 1 1 -1  14  21 o 88.240  18.979  10.084    3.9231  10.640    5.1407  9.3094    6.0706  89.780  23.461  84.710  26.630  5.069984       35.49058 
1 1 1 -1  14  22 o 259.016 25.438  87.518    15.702  87.518    15.702  0.0000    0.0000  259.016 25.438  ?       ?       0.000000       25.43786 
1 1 1 -1  14  23 o 181.463 16.030  41.327    6.9506  44.532    9.7604  38.028    9.9002  185.272 22.267  169.580 24.925  15.69208       33.42251 
1 1 1 -1  15  1  o 873.276 34.446  932.762   72.480  965.676   102.571 899.935   102.435 883.056 48.296  851.589 50.044  31.46765       69.54826 
1 1 1 -1  15  2  o 185.330 12.559  41.718    5.5860  44.137    6.9260  37.217    9.4487  190.390 15.194  173.609 23.117  16.78067       27.66354 
1 1 1 -1  15  3  o 662.581 37.455  539.747   59.669  539.747   59.669  0.0000    0.0000  662.581 37.455  ?       ?       0.000000       37.45458 
1 1 1 -1  15  4  o 867.887 37.954  926.440   79.332  932.193   126.781 922.737   101.703 857.746 61.634  860.779 49.144  -3.033630      78.82803 
1 1 1 -1  15  5  o 474.585 19.135  273.596   21.879  264.299   30.950  282.882   30.932  464.835 27.705  481.167 26.733  -16.33173      38.49949 
1 1 1 -1  15  6  o 643.661 46.847  517.648   72.300  0.0000    0.0000  517.648   72.300  ?       ?       643.661 46.847  0.000000       46.84706 
1 1 1 -1  15  7  o 144.421 15.474  25.553    5.3112  23.172    7.2416  28.323    7.8132  136.228 22.825  151.083 22.072  -14.85417      31.75156 
1 1 1 -1  15  8  o 253.457 20.078  78.528    12.186  0.3800    20.315  122.447   15.229  105.372 45.038  316.852 20.011  -211.4802      49.28368 
1 1 1 -1  15  9  o 147.225 24.526  27.134    8.4110  27.134    8.4110  0.0000    0.0000  147.225 24.526  ?       ?       0.000000       24.52626 
1 1 1 -1  15  10 f 285.857 18.438  99.736    12.657  75.535    17.775  124.627   18.027  246.003 30.588  318.641 23.601  -72.63846      38.63484 
1 1 1 -1  15  11 o 57.695  19.423  3.7911    3.2006  1.4368    4.0837  7.5404    5.1533  52.028  21.023  78.677  24.507  -26.64849      32.28870 
1 1 1 -1  15  12 o 493.426 38.001  307.844   44.920  0.0000    0.0000  307.844   44.920  ?       ?       493.426 38.001  0.000000       38.00121 
1 1 1 -1  15  13 o 201.539 15.963  49.757    7.7034  38.731    10.663  61.797    11.142  175.363 25.969  223.678 20.873  -48.31534      33.31797 
1 1 1 -1  15  14 f 337.372 16.402  139.203   13.319  120.802   16.737  170.982   21.994  312.464 22.334  371.055 24.693  -58.59052      33.29464 
1 1 1 -1  15  15 o 322.274 18.258  127.779   14.148  127.779   14.148  0.0000    0.0000  322.274 18.258  ?       ?       0.000000       18.25832 
1 1 1 -1  15  16 o 48.484  19.315  1.5375    3.3961  -0.0005   4.0321  5.2922    6.2999  46.973  20.071  72.593  26.967  -25.61997      33.61636 
1 1 1 -1  15  17 o 128.866 16.400  20.701    4.9869  14.223    6.6864  28.820    7.4862  104.261 26.509  151.046 21.105  -46.78491      33.88412 
1 1 1 -1  15  18 o 96.528  24.547  12.189    5.7325  0.0000    0.0000  12.189    5.7325  ?       ?       96.528  24.547  0.000000       24.54664 
1 1 1 -1  15  19 o 118.722 16.093  17.691    4.4940  16.295    6.2741  19.161    6.4401  111.482 24.021  121.529 22.787  -10.04688      33.10945 
1 1 1 -1  15  20 o 311.089 18.853  121.373   14.093  116.679   19.858  126.137   20.004  298.496 27.878  311.271 26.882  -12.77515      38.72762 
1 1 1 -1  15  21 o 73.956  23.184  7.0111    4.6046  7.0111    4.6046  0.0000    0.0000  73.956  23.184  ?       ?       0.000000       23.18439 
1 1 1 -1  15  22 o 172.258 18.042  37.627    7.3921  36.336    9.2882  39.858    12.209  166.395 23.798  170.057 30.874  -3.661835      38.98134 
1 1 1 -1  16  1  o 523.380 23.832  333.456   30.034  333.804   38.318  332.902   48.364  522.259 30.523  519.368 38.853  2.890747       49.40919 
1 1 1 -1  16  2  o 526.129 30.336  338.928   38.369  338.928   38.369  0.0000    0.0000  526.129 30.336  ?       ?       0.000000       30.33577 
1 1 1 -1  16  3  o 477.040 25.103  277.670   28.809  270.650   40.814  284.640   40.672  468.205 36.393  480.530 35.305  -12.32495      50.70372 
1 1 1 -1  16  4  o 680.404 28.978  566.208   47.493  520.142   60.757  638.571   76.149  648.657 38.977  716.593 44.232  -67.93610      58.95463 
1 1 1 -1  16  5  o 309.140 26.642  117.380   19.691  0.0000    0.0000  117.380   19.691  ?       ?       309.140 26.642  0.000000       26.64249 
1 1 1 -1  16  6  o 234.787 16.635  67.160    9.3681  50.442    13.149  84.394    13.350  201.383 27.785  262.650 21.235  -61.26631      34.97026 
1 1 1 -1  16  7  o 927.921 40.435  1070.35   90.365  1042.44   156.529 1084.30   110.670 886.589 73.798  927.230 49.619  -40.64136      88.92764 
1 1 1 -1  16  8  o 637.122 47.609  513.830   72.700  513.830   72.700  0.0000    0.0000  637.122 47.609  ?       ?       0.000000       47.60860 
1 1 1 -1  16  9  o 155.906 18.656  29.981    6.8828  20.526    8.3051  50.716    12.299  126.906 27.871  201.908 25.821  -75.00136      37.99394 
1 1 1 -1  16  10 o 203.184 16.590  50.523    8.0671  35.819    11.221  66.255    11.606  168.250 28.650  232.028 20.944  -63.77777      35.48912 
1 1 1 -1  16  11 o 227.462 24.156  64.250    13.063  0.0000    0.0000  64.250    13.063  ?       ?       227.462 24.156  0.000000       24.15614 
1 1 1 -1  16  12 o 173.833 15.824  37.099    6.5681  26.637    8.9718  49.183    9.6417  144.578 26.687  199.397 20.312  -54.81880      33.53735 
1 1 1 -1  16  13 o 481.348 26.366  288.707   30.523  194.453   43.040  384.075   43.294  381.217 47.814  550.879 32.700  -169.6622      57.92626 
1 1 1 -1  16  14 o 456.825 23.290  259.363   25.602  192.217   37.140  320.156   35.340  381.724 40.940  503.632 29.190  -121.9079      50.28025 
1 1 1 -1  16  15 o 46.622  18.848  1.2045    3.2842  1.2045    3.2842  0.0000    0.0000  46.622  18.848  ?       ?       0.000000       18.84825 
1 1 1 -1  16  16 o 144.643 13.836  25.794    4.7727  14.458    6.9537  35.891    6.5625  104.987 27.213  170.261 16.159  -65.27402      31.64875 
1 1 1 -1  16  17 o 395.050 25.034  197.979   23.753  0.0000    0.0000  197.979   23.753  ?       ?       395.050 25.034  0.000000       25.03412 
1 1 1 -1  16  18 o 185.001 14.306  42.296    6.3401  7.9018    12.854  53.354    7.2884  93.489  37.465  207.801 14.621  -114.3125      40.21716 
1 1 1 -1  16  19 o 124.793 16.257  19.591    4.7817  16.826    6.4545  22.955    7.1188  112.821 24.407  132.799 23.039  -19.97778      33.56364 
1 1 1 -1  16  20 o 97.355  23.599  12.602    5.4882  12.602    5.4882  0.0000    0.0000  97.355  23.599  ?       ?       0.000000       23.59868 
1 1 1 -1  16  21 o 155.518 16.281  30.445    6.0222  23.517    8.0750  39.128    9.0396  132.200 26.227  173.760 22.044  -41.56039      34.26066 
1 1 1 -1  17  1  o 396.497 31.681  193.439   30.074  193.439   30.074  0.0000    0.0000  396.497 31.681  ?       ?       0.000000       31.68079 
1 1 1 -1  17  2  o 371.085 16.251  167.145   14.523  173.210   20.521  161.058   20.558  376.807 22.662  363.139 23.576  13.66757       32.70207 
1 1 1 -1  17  3  o 812.905 40.539  818.549   79.309  805.487   112.260 831.565   112.060 795.281 58.887  808.899 57.762  -13.61835      82.48727 
1 1 1 -1  17  4  o 447.611 26.355  245.272   28.354  0.0000    0.0000  245.272   28.354  ?       ?       447.611 26.355  0.000000       26.35454 
1 1 1 -1  17  5  o 244.111 16.982  72.625    9.9459  54.487    14.014  91.035    14.118  209.196 28.487  272.714 21.620  -63.51785      35.76184 
1 1 1 -1  17  6  o 790.682 40.048  778.961   76.198  548.404   107.656 1010.41   107.864 642.144 70.606  892.975 50.236  -250.8305      86.65346 
1 1 1 -1  17  7  o 567.001 29.474  396.220   40.207  290.086   56.756  503.146   56.967  475.479 50.200  635.315 37.305  -159.8352      62.54343 
1 1 1 -1  17  8  o 139.840 21.990  24.442    7.1793  24.442    7.1793  0.0000    0.0000  139.840 21.990  ?       ?       0.000000       21.99022 
1 1 1 -1  17  9  o 206.694 16.352  52.282    8.0932  37.455    11.194  68.522    11.715  172.200 27.878  235.921 20.780  -63.72154      34.77079 
1 1 1 -1  17  10 o 247.579 24.998  76.223    14.737  0.0000    0.0000  76.223    14.737  ?       ?       247.579 24.998  0.000000       24.99819 
1 1 1 -1  17  11 o 136.214 19.530  23.162    6.2389  35.734    10.976  17.161    7.5832  167.470 28.144  115.337 27.602  52.13315       39.42005 
1 1 1 -1  17  12 o 296.282 15.464  107.384   11.023  64.540    17.741  134.321   14.068  223.385 33.965  330.811 17.678  -107.4259      38.29005 
1 1 1 -1  17  13 o 248.566 13.969  75.567    8.3487  69.931    10.456  85.477    13.866  237.954 18.343  261.932 22.135  -23.97876      28.74745 
1 1 1 -1  17  14 o 95.674  25.231  11.871    5.9102  11.871    5.9102  0.0000    0.0000  95.674  25.231  ?       ?       0.000000       25.23068 
1 1 1 -1  17  15 o 330.666 20.790  136.312   16.513  92.346    22.976  183.279   23.748  262.716 37.270  380.312 26.021  -117.5960      45.45485 
1 1 1 -1  17  16 o 293.830 27.496  111.106   19.278  0.0000    0.0000  111.106   19.278  ?       ?       293.830 27.496  0.000000       27.49553 
1 1 1 -1  17  17 o 361.057 22.148  164.832   19.213  121.068   26.886  210.509   27.467  296.070 38.527  402.412 28.456  -106.3424      47.89597 
1 1 1 -1  17  18 f 211.988 16.989  56.143    8.6221  37.886    11.864  76.577    12.552  167.574 30.447  245.485 21.392  -77.91028      37.21074 
1 1 1 -1  17  19 o 220.176 26.863  63.989    13.984  63.989    13.984  0.0000    0.0000  220.176 26.863  ?       ?       0.000000       26.86252 
1 1 1 -1  17  20 o 97.780  18.228  12.353    4.1446  4.9649    5.3682  23.256    6.5214  67.393  24.919  133.946 20.845  -66.55289      32.48801 
1 1 1 -1  18  1  o 528.517 24.172  340.800   30.761  335.065   39.276  349.899   49.473  522.173 31.299  531.148 38.850  -8.974487      49.88916 
1 1 1 -1  18  2  o 328.099 16.962  130.878   13.390  137.495   21.957  126.960   16.896  334.435 27.435  322.377 21.838  12.05832       35.06549 
1 1 1 -1  18  3  o 703.289 51.341  626.537   86.572  0.0000    0.0000  626.537   86.572  ?       ?       703.289 51.341  0.000000       51.34081 
1 1 1 -1  18  4  o 650.149 33.682  522.257   52.688  410.032   74.509  634.495   74.514  564.780 55.355  711.398 43.595  -146.6185      70.46078 
1 1 1 -1  18  5  o 66.040  18.674  5.4405    3.1094  4.9647    5.0292  5.7350    3.9562  68.448  24.283  68.856  21.476  -0.4072800     32.41753 
1 1 1 -1  18  6  o 490.828 23.570  295.298   27.848  307.257   48.380  289.371   34.056  493.268 40.996  483.874 29.290  9.394226       50.38461 
1 1 1 -1  18  7  o 459.295 36.903  265.604   40.576  265.604   40.576  0.0000    0.0000  459.295 36.903  ?       ?       0.000000       36.90292 
1 1 1 -1  18  8  o 160.325 18.478  31.758    7.0214  37.940    12.335  28.794    8.5401  172.389 30.766  151.295 24.195  21.09425       39.14024 
1 1 1 -1  18  9  o 208.926 11.867  53.123    5.9611  40.120    8.1195  68.325    8.7795  180.208 18.946  236.416 15.467  -56.20798      24.45754 
1 1 1 -1  18  10 o 346.448 29.508  151.042   24.446  0.0000    0.0000  151.042   24.446  ?       ?       346.448 29.508  0.000000       29.50758 
1 1 1 -1  18  11 o 190.934 16.491  44.897    7.5272  31.397    10.519  59.063    10.775  155.925 29.012  218.047 20.718  -62.12141      35.64965 
1 1 1 -1  18  12 o 286.006 15.202  100.244   10.459  57.518    16.736  127.623   13.397  209.543 34.266  322.123 17.291  -112.5804      38.38114 
1 1 1 -1  18  13 f 129.736 25.729  21.801    7.7741  21.801    7.7741  0.0000    0.0000  129.736 25.729  ?       ?       0.000000       25.72934 
1 1 1 -1  18  14 o 141.277 17.992  25.003    5.9975  15.137    7.8457  38.873    9.3027  107.017 29.446  175.104 22.527  -68.08620      37.07428 
1 1 1 -1  18  15 o 254.794 21.918  81.911    13.352  4.8408    22.132  126.013   16.742  107.327 46.452  316.296 22.063  -208.9691      51.42509 
1 1 1 -1  18  16 o 84.155  18.814  9.1544    3.7263  7.2652    5.0215  11.470    5.5590  75.906  24.264  93.243  24.412  -17.33690      34.41941 
1 1 1 -1  18  17 o 183.329 16.627  42.021    7.2792  27.666    9.8214  59.516    10.843  143.102 29.412  216.356 21.023  -73.25356      36.15276 
1 1 1 -1  18  18 o 32.996  14.765  -0.9638   2.4161  -0.8075   2.5924  -1.9970   6.6656  34.837  15.460  54.778  24.517  -19.94030      28.98396 
1 1 1 -1  18  19 o 25.602  11.989  -1.8191   1.8559  -1.3983   2.0076  -4.2917   4.8667  28.214  12.950  41.646  19.473  -13.43249      23.38641 
1 1 1 -1  19  1  o 380.897 21.498  177.098   19.689  193.823   28.093  160.952   27.602  396.634 29.550  360.578 32.040  36.05652       43.58651 
1 1 1 -1  19  2  o 708.251 52.338  639.948   88.860  0.0000    0.0000  639.948   88.860  ?       ?       708.251 52.338  0.000000       52.33809 
1 1 1 -1  19  3  o 552.183 33.373  377.991   44.281  376.549   76.765  378.711   54.210  535.638 60.415  548.972 41.203  -13.33398      73.12753 
1 1 1 -1  19  4  o 489.564 26.906  295.132   31.679  209.253   44.790  381.096   44.812  403.694 46.824  553.512 33.694  -149.8178      57.68642 
1 1 1 -1  19  5  o 280.765 18.675  96.461    12.586  60.182    17.720  133.399   17.880  217.273 34.968  329.425 22.620  -112.1517      41.64624 
1 1 1 -1  19  6  o 164.100 24.439  33.773    9.3872  33.773    9.3872  0.0000    0.0000  164.100 24.439  ?       ?       0.000000       24.43873 
1 1 1 -1  19  7  o 148.251 16.230  27.079    5.7142  21.857    8.1113  32.223    8.0511  130.757 26.601  160.824 21.256  -30.06705      34.05051 
1 1 1 -1  19  8  o 131.743 14.373  21.364    4.4974  17.592    6.5048  24.818    6.2250  117.430 23.761  141.249 18.715  -23.81889      30.24603 
1 1 1 -1  19  9  o 132.804 23.464  22.414    7.2479  0.0000    0.0000  22.414    7.2479  ?       ?       132.804 23.464  0.000000       23.46358 
1 1 1 -1  19  10 o 113.591 16.675  16.116    4.4369  8.3092    6.6461  22.393    5.9593  83.406  27.988  133.721 18.993  -50.31563      33.82405 
1 1 1 -1  19  11 o 142.279 16.742  25.149    5.6410  22.235    7.9888  28.046    7.9664  131.090 26.160  148.651 22.935  -17.56102      34.79002 
1 1 1 -1  19  12 o 394.942 35.606  204.827   33.586  204.827   33.586  0.0000    0.0000  394.942 35.606  ?       ?       0.000000       35.60603 
1 1 1 -1  19  13 f 143.045 16.942  25.544    5.7375  17.628    7.8577  34.583    8.3972  115.325 28.411  165.234 21.564  -49.90910      35.66749 
1 1 1 -1  19  14 o 48.883  18.981  1.9501    3.2070  1.4666    3.5870  3.8761    7.1593  48.961  19.732  70.465  28.053  -21.50325      34.29784 
1 1 1 -1  19  15 o 286.094 21.372  103.554   14.655  0.0000    0.0000  103.554   14.655  ?       ?       286.094 21.372  0.000000       21.37197 
1 1 1 -1  19  16 o 137.380 16.903  23.773    5.4881  18.913    7.0639  31.173    8.7167  119.320 25.307  154.596 24.143  -35.27651      34.97675 
1 1 1 -1  19  17 o 118.233 18.472  17.905    5.1003  11.348    6.6325  27.394    7.9784  91.982  27.643  144.491 23.692  -52.50895      36.40658 
1 1 1 -1  20  1  o 314.278 22.883  121.231   17.243  91.848    30.700  134.773   20.841  264.914 49.830  330.599 26.329  -65.68439      56.35833 
1 1 1 -1  20  2  o 369.174 30.201  169.258   26.682  0.0000    0.0000  169.258   26.682  ?       ?       369.174 30.201  0.000000       30.20063 
1 1 1 -1  20  3  o 433.333 24.653  231.150   25.685  171.329   36.343  290.842   36.304  366.012 41.882  483.487 31.270  -117.4758      52.26778 
1 1 1 -1  20  4  o 261.483 18.201  83.754    11.418  68.915    16.192  98.433    16.104  234.241 29.270  282.176 23.863  -47.93483      37.76471 
1 1 1 -1  20  5  o 286.042 28.544  102.394   19.449  102.394   19.449  0.0000    0.0000  286.042 28.544  ?       ?       0.000000       28.54428 
1 1 1 -1  20  6  o 114.100 16.251  16.181    4.3501  7.0642    6.5632  23.324    5.8094  79.460  27.778  137.036 17.994  -57.57550      33.09692 
1 1 1 -1  20  7  o 415.691 23.863  214.385   23.848  146.693   33.653  282.670   33.800  333.571 42.771  474.117 29.678  -140.5463      52.05909 
1 1 1 -1  20  8  f 345.311 29.679  151.092   24.502  0.0000    0.0000  151.092   24.502  ?       ?       345.311 29.679  0.000000       29.67874 
1 1 1 -1  20  9  o 191.520 14.360  45.013    6.5915  31.060    10.365  54.487    8.5411  154.786 28.796  210.173 16.977  -55.38651      33.42826 
1 1 1 -1  20  10 o 199.497 16.962  49.210    8.0921  29.191    11.359  69.837    11.530  148.245 32.626  236.768 20.370  -88.52296      38.46250 
1 1 1 -1  20  11 o 262.343 28.995  88.690    18.058  88.690    18.058  0.0000    0.0000  262.343 28.995  ?       ?       0.000000       28.99461 
1 1 1 -1  20  12 o 100.834 18.900  12.989    4.4320  8.9002    6.3522  16.868    6.1866  84.205  27.324  113.972 23.272  -29.76675      35.89153 
1 1 1 -1  20  13 o 227.903 14.917  64.180    8.1624  41.970    12.886  79.062    10.548  176.993 31.302  252.018 17.445  -75.02420      35.83485 
1 1 1 -1  20  14 o 198.570 25.682  51.283    12.024  0.0000    0.0000  51.283    12.024  ?       ?       198.570 25.682  0.000000       25.68155 
1 1 1 -1  20  15 o 82.101  22.345  8.8588    4.5466  2.5436    5.5480  21.774    7.9339  60.707  24.514  127.540 26.628  -66.83302      36.19341 
1 1 1 -1  20  16 o 129.950 15.585  21.232    4.7922  16.558    5.7678  31.650    8.6113  112.299 22.062  155.507 23.684  -43.20853      32.36741 
1 1 1 -1  21  1  o 175.137 18.359  37.782    7.6473  0.0000    0.0000  37.782    7.6473  ?       ?       175.137 18.359  0.000000       18.35876 
1 1 1 -1  21  2  o 136.081 14.578  22.754    4.7149  15.439    6.7384  29.772    6.5996  109.810 25.850  155.266 17.935  -45.45660      31.46233 
1 1 1 -1  21  3  o 58.739  20.367  3.8129    3.5245  1.9341    5.4673  5.1490    4.6104  59.945  24.288  67.680  23.302  -7.734764      33.65861 
1 1 1 -1  21  4  o 354.507 33.125  159.260   28.022  159.260   28.022  0.0000    0.0000  354.507 33.125  ?       ?       0.000000       33.12483 
1 1 1 -1  21  5  o 378.117 22.708  177.006   20.634  127.465   29.188  226.498   29.173  312.626 39.556  424.884 28.607  -112.2583      48.81622 
1 1 1 -1  21  6  f 418.601 24.332  218.214   24.484  141.454   34.541  295.735   34.712  324.469 45.329  483.884 29.859  -159.4153      54.27966 
1 1 1 -1  21  7  o 130.365 24.606  21.801    7.4605  0.0000    0.0000  21.801    7.4605  ?       ?       130.365 24.606  0.000000       24.60599 
1 1 1 -1  21  8  o 135.415 17.347  22.868    5.5411  13.755    7.7221  32.541    7.9556  102.808 29.546  160.891 20.981  -58.08289      36.23784 
1 1 1 -1  21  9  o 93.661  19.875  11.250    4.3549  8.8967    6.1674  13.590    6.1500  84.313  26.884  102.075 25.127  -17.76163      36.79831 
1 1 1 -1  21  10 o 63.237  24.438  3.4803    5.2971  3.4803    5.2971  0.0000    0.0000  63.237  24.438  ?       ?       0.000000       24.43808 
1 1 1 -1  21  11 o 191.900 17.368  45.898    7.9593  30.896    11.275  60.803    11.238  151.422 31.852  219.369 21.495  -67.94646      38.42634 
1 1 1 -1  21  12 o 70.976  22.026  6.3686    4.1670  0.8710    5.6094  13.138    6.2246  56.730  23.932  99.505  25.724  -42.77543      35.13498 
1 1 1 -1  21  13 o 291.226 28.608  111.511   19.855  0.0000    0.0000  111.511   19.855  ?       ?       291.226 28.608  0.000000       28.60797 
1 1 1 -1  21  14 o 231.181 18.342  67.301    10.153  40.067    14.115  96.499    14.615  168.210 35.854  274.519 22.243  -106.3082      42.19344 
1 1 1 -1  21  15 o 67.192  21.740  5.6581    4.0229  5.3637    5.2322  6.0838    6.2917  68.563  24.717  73.494  27.012  -4.931282      36.61402 
1 1 1 -1  22  1  o 491.931 23.261  298.468   27.548  283.514   44.744  307.597   34.959  469.928 39.813  496.346 29.304  -26.41852      49.43484 
1 1 1 -1  22  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  22  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  22  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  22  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  22  6  o 115.078 32.390  17.454    9.3768  0.0000    0.0000  17.454    9.3768  ?       ?       115.078 32.390  0.000000       32.38959 
1 1 1 -1  22  7  o 102.161 17.270  13.169    4.1079  10.005    6.2548  15.569    5.4476  88.532  26.896  110.276 21.232  -21.74400      34.26634 
1 1 1 -1  22  8  o 105.325 16.571  13.959    4.0745  6.8127    6.7594  18.037    5.1066  78.151  28.104  119.575 18.268  -41.42401      33.51928 
1 1 1 -1  22  9  o 130.089 26.477  22.228    8.0325  22.228    8.0325  0.0000    0.0000  130.089 26.477  ?       ?       0.000000       26.47726 
1 1 1 -1  22  10 o 281.339 19.394  99.124    13.092  58.315    18.417  140.814   18.614  204.447 38.730  332.982 23.302  -128.5356      45.19946 
1 1 1 -1  22  11 o 169.424 16.766  35.893    6.7679  25.631    10.442  43.326    8.8874  136.728 32.173  184.910 20.238  -48.18188      38.00946 
1 1 1 -1  22  12 o 133.288 28.287  23.958    8.8205  0.0000    0.0000  23.958    8.8205  ?       ?       133.288 28.287  0.000000       28.28731 
1 1 1 -1  22  13 o 181.522 17.927  41.571    7.7540  30.395    10.795  53.482    11.145  148.615 31.088  203.376 23.107  -54.76042      38.73535 
1 1 1 -1  23  1  o 173.343 20.397  37.446    8.3728  42.450    10.197  27.091    14.670  183.812 23.516  142.340 40.666  41.47206       46.97536 
1 1 1 -1  23  2  o 162.061 27.019  33.632    10.199  33.632    10.199  0.0000    0.0000  162.061 27.019  ?       ?       0.000000       27.01938 
1 1 1 -1  23  3  o 281.699 16.474  97.493    11.155  66.016    17.969  117.230   14.229  224.897 34.169  308.045 19.229  -83.14856      39.20803 
1 1 1 -1  23  4  f 138.066 13.033  23.436    4.2928  9.5115    6.3544  35.127    5.8223  86.989  27.231  168.985 14.409  -81.99592      30.80788 
1 1 1 -1  23  5  o 295.504 27.600  111.307   19.462  0.0000    0.0000  111.307   19.462  ?       ?       295.504 27.600  0.000000       27.59968 
1 1 1 -1  23  6  o 237.945 17.909  70.233    10.212  49.107    14.411  91.545    14.474  192.880 32.074  269.880 22.417  -76.99989      39.13155 
1 1 1 -1  23  7  o 299.553 17.465  111.212   12.576  73.145    20.516  134.123   15.916  231.547 38.019  327.640 20.220  -96.09367      43.06179 
1 1 1 -1  23  8  o 76.018  26.768  6.7364    6.1018  6.7364    6.1018  0.0000    0.0000  76.018  26.768  ?       ?       0.000000       26.76764 
1 1 1 -1  23  9  o 160.448 21.289  32.859    8.0432  -2.9050   14.178  49.832    9.7671  79.578  35.676  198.346 20.701  -118.7681      41.24688 
1 1 1 -1  23  10 o 138.680 27.018  25.592    8.7204  3.5625    10.135  88.390    17.112  78.066  32.498  259.682 27.723  -181.6159      42.71626 
1 1 1 -1  23  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  23  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 -1  24  1  o 240.744 30.963  74.672    17.580  74.672    17.580  0.0000    0.0000  240.744 30.963  ?       ?       0.000000       30.96298 
1 1 1 -1  24  2  o 282.658 19.869  99.167    13.473  73.084    19.308  123.916   18.808  235.599 35.008  313.686 25.043  -78.08719      43.04321 
1 1 1 -1  24  3  o 243.681 18.806  73.721    10.978  57.351    15.647  89.592    15.406  209.243 31.989  266.455 24.214  -57.21161      40.11987 
1 1 1 -1  24  4  o 246.785 18.951  75.780    11.205  0.0000    0.0000  75.780    11.205  ?       ?       246.785 18.951  0.000000       18.95106 
1 1 1 -1  24  5  o 318.450 18.461  126.019   14.132  91.176    23.135  146.762   17.850  258.843 38.164  341.888 21.738  -83.04526      43.92125 
1 1 1 -1  24  6  o 258.937 16.210  83.039    10.083  61.784    16.453  95.822    12.759  214.905 32.744  276.844 19.210  -61.93823      37.96279 
1 1 1 -1  24  7  o 101.307 27.157  13.677    6.7769  13.677    6.7769  0.0000    0.0000  101.307 27.157  ?       ?       0.000000       27.15681 
1 1 1 -1  24  8  o 272.542 16.697  92.415    10.934  67.553    17.950  107.082   13.787  222.243 34.579  291.787 19.686  -69.54424      39.78975 
1 1 1 -1  24  9  o 79.037  23.467  8.1438    4.8022  5.1277    6.3825  12.079    7.2905  71.009  26.979  95.018  29.071  -24.00909      39.66122 
1 1 1 -1  24  10 o 194.339 20.890  48.269    9.6476  0.0000    0.0000  48.269    9.6476  ?       ?       194.339 20.890  0.000000       20.89015 
1 1 1 -1  25  1  o 44.287  19.034  -0.1506   3.6653  -7.5771   5.2293  7.0212    5.1388  39.137  18.828  75.638  24.579  -36.50144      30.96147 
1 1 1 -1  25  2  o 160.631 13.155  31.742    5.0571  31.331    7.3494  32.111    6.9692  157.768 19.725  160.177 18.353  -2.409256      26.94300 
1 1 1 -1  25  3  o 167.682 24.266  36.135    9.5381  0.0000    0.0000  36.135    9.5381  ?       ?       167.682 24.266  0.000000       24.26578 
1 1 1 -1  25  4  o 128.708 18.451  20.955    5.5697  19.059    8.2421  22.549    7.5559  119.243 28.929  131.427 24.720  -12.18476      38.05264 
1 1 1 -1  25  5  o 39.877  17.754  -1.1745   3.4474  2.8465    5.5732  -3.6666   4.3875  61.985  24.727  40.241  18.707  21.74321       31.00614 
1 1 1 -1  25  6  f 153.869 28.223  31.529    10.098  31.529    10.098  0.0000    0.0000  153.869 28.223  ?       ?       0.000000       28.22349 
1 1 1 -1  25  7  o 168.912 15.571  35.598    6.2782  28.623    8.9748  42.282    8.7857  146.943 26.263  182.242 20.313  -35.29907      33.20171 
1 1 1 -1  25  8  o 275.123 16.905  94.560    11.174  52.896    17.706  122.142   14.406  191.145 39.668  311.280 19.264  -120.1348      44.09831 
1 1 1 -1  26  1  o 182.202 20.201  41.872    8.7370  28.309    12.545  54.648    12.175  142.932 36.294  206.271 24.956  -63.33931      44.04560 
1 1 1 -1  26  2  o 177.615 27.648  41.378    11.470  0.0000    0.0000  41.378    11.470  ?       ?       177.615 27.648  0.000000       27.64788 
1 1 1 -1  26  3  o 219.500 17.451  60.132    9.1718  46.297    11.902  80.362    14.392  188.125 26.976  250.435 24.101  -62.30972      36.17373 
1 1 1 -1  26  4  o 275.926 20.736  96.235    13.712  77.063    19.845  113.750   18.968  236.546 35.875  295.751 26.858  -59.20543      44.81476 
1 1 1 -1  26  5  o 101.855 30.142  14.066    7.9332  14.066    7.9332  0.0000    0.0000  101.855 30.142  ?       ?       0.000000       30.14191 
1 1 1 -1  26  6  o 321.385 22.439  132.054   17.301  86.744    24.700  175.699   24.242  242.110 43.872  365.766 27.658  -123.6553      51.86266 
1 1 1 -1  27  1  o 209.431 21.684  55.809    10.805  0.0000    0.0000  55.809    10.805  ?       ?       209.431 21.684  0.000000       21.68405 
1 1 1 -1  27  2  o 51.929  22.536  -0.3234   5.2378  0.3842    7.2230  -1.1081   7.6067  62.071  26.699  60.622  26.711  1.449356       37.76609 
1 1 1 -1  27  3  o 83.663  25.410  9.1629    5.5834  13.763    7.6260  3.8476    8.1972  100.835 29.476  72.910  29.667  27.92496       41.82061 
1 1 1 -1  27  4  o 162.011 25.008  34.446    9.4668  34.446    9.4668  0.0000    0.0000  162.011 25.008  ?       ?       0.000000       25.00762 
1 1 1 -1  28  1  o 95.576  25.151  12.196    5.8808  8.5146    8.4913  15.590    8.1526  85.339  31.378  106.779 30.253  -21.43933      43.58681 
1 1 1 0   -31 12 o 108.139 37.819  15.973    12.166  0.0000    0.0000  15.973    12.166  ?       ?       108.139 37.819  0.000000       37.81916 
1 1 1 0   -31 13 o 73.081  30.091  3.5941    8.5588  2.0204    11.701  5.4045    12.551  78.820  33.943  86.596  36.116  -7.776108      49.56295 
1 1 1 0   -31 14 o 83.212  33.650  6.0730    10.472  15.230    13.901  -5.9389   15.921  107.587 40.041  79.257  36.413  28.32973       54.12156 
1 1 1 0   -31 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -31 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -31 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -30 5  o 95.782  31.752  12.160    8.5582  0.0000    0.0000  12.160    8.5582  ?       ?       95.782  31.752  0.000000       31.75155 
1 1 1 0   -30 6  o 152.907 34.860  32.996    12.582  43.142    13.875  -13.9400  29.842  176.127 33.861  100.140 47.260  75.98746       58.13839 
1 1 1 0   -30 7  o 303.919 19.856  116.769   14.489  126.907   18.739  101.697   22.848  312.828 25.020  270.338 35.894  42.48938       43.75385 
1 1 1 0   -30 8  o 114.577 38.985  18.336    12.896  18.336    12.896  0.0000    0.0000  114.577 38.985  ?       ?       0.000000       38.98547 
1 1 1 0   -30 9  o 166.219 27.895  36.896    10.798  34.135    14.241  40.630    16.562  153.486 38.502  165.672 41.499  -12.18648      56.60893 
1 1 1 0   -30 10 f 123.612 30.168  20.970    8.9227  12.538    11.406  34.268    14.324  99.718  36.415  153.787 38.636  -54.06842      53.09214 
1 1 1 0   -30 11 o 94.802  37.964  8.9297    13.189  0.0000    0.0000  8.9297    13.189  ?       ?       94.802  37.964  0.000000       37.96420 
1 1 1 0   -30 12 o 89.842  32.543  9.8079    9.0835  19.628    11.823  -4.3418   14.191  117.959 37.174  77.103  35.022  40.85653       51.07243 
1 1 1 0   -30 13 o 68.317  29.357  0.8888    8.7167  10.188    10.749  -16.9688  14.896  93.356  35.114  66.684  32.002  26.67222       47.50929 
1 1 1 0   -30 14 o 168.480 32.301  38.999    12.661  45.533    15.627  26.517    21.598  178.894 37.389  133.634 49.875  45.25957       62.33332 
1 1 1 0   -30 15 o 246.962 26.635  80.007    15.630  97.144    18.798  41.624    28.132  270.175 29.287  156.583 57.188  113.5920       64.25130 
1 1 1 0   -30 16 o 323.743 20.312  132.771   15.796  137.605   19.072  122.213   28.186  326.265 24.390  290.451 41.364  35.81360       48.01893 
1 1 1 0   -30 17 o 87.595  34.929  7.4586    11.116  5.0961    19.787  8.5482    13.437  100.013 43.598  94.072  38.091  5.941193       57.89401 
1 1 1 0   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -30 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -29 1  o 86.394  33.146  8.0895    9.6945  8.0895    9.6945  0.0000    0.0000  86.394  33.146  ?       ?       0.000000       33.14569 
1 1 1 0   -29 2  o 60.529  26.505  -0.6035   7.3852  -0.2653   10.435  -0.9428   10.453  71.729  31.455  70.698  31.224  1.030205       44.32135 
1 1 1 0   -29 3  o 185.094 20.493  43.678    9.0045  55.293    13.239  33.681    12.283  204.447 27.521  155.441 33.704  49.00659       43.51267 
1 1 1 0   -29 4  f 102.117 34.855  13.850    10.309  0.0000    0.0000  13.850    10.309  ?       ?       102.117 34.855  0.000000       34.85481 
1 1 1 0   -29 5  o 159.247 25.362  33.245    9.4241  34.449    13.073  31.942    13.598  156.758 35.386  149.535 37.685  7.222946       51.69428 
1 1 1 0   -29 6  o 85.745  27.911  9.4311    6.6249  18.440    9.5432  1.0511    9.2040  115.739 32.711  70.506  30.229  45.23274       44.53994 
1 1 1 0   -29 7  o 175.132 30.564  41.199    12.453  41.199    12.453  0.0000    0.0000  175.132 30.564  ?       ?       0.000000       30.56387 
1 1 1 0   -29 8  f 70.812  31.651  -2.5209   11.070  -2.8319   11.728  0.0189    33.514  72.446  32.466  117.509 53.547  -45.06239      62.62056 
1 1 1 0   -29 9  o 198.968 22.173  50.511    10.470  53.654    13.403  45.592    16.770  201.893 28.273  178.807 39.866  23.08600       48.87390 
1 1 1 0   -29 10 o 112.444 40.690  16.426    14.197  0.0000    0.0000  16.426    14.197  ?       ?       112.444 40.690  0.000000       40.69025 
1 1 1 0   -29 11 o 160.941 28.921  34.483    10.824  52.029    14.499  12.392    16.269  196.897 31.567  107.090 42.400  89.80793       52.86060 
1 1 1 0   -29 12 o 265.697 20.377  88.965    12.971  89.412    16.102  88.137    21.893  263.186 25.667  252.979 36.935  10.20749       44.97752 
1 1 1 0   -29 13 o 173.317 25.543  39.126    10.368  31.476    12.343  57.457    19.106  150.703 34.650  200.649 40.832  -49.94649      53.55254 
1 1 1 0   -29 14 o 152.302 40.158  33.398    14.974  33.398    14.974  0.0000    0.0000  152.302 40.158  ?       ?       0.000000       40.15817 
1 1 1 0   -29 15 o 75.827  31.224  3.6561    9.2164  11.601    11.648  -9.6452   15.071  98.644  36.664  74.267  34.574  24.37709       50.39482 
1 1 1 0   -29 16 o 80.028  32.764  4.5728    10.073  -3.1885   15.599  10.124    13.193  82.664  37.210  97.800  38.347  -15.13586      53.43332 
1 1 1 0   -29 17 o 95.430  37.554  9.4294    12.692  0.0000    0.0000  9.4294    12.692  ?       ?       95.430  37.554  0.000000       37.55400 
1 1 1 0   -29 18 o 75.289  32.478  1.1248    10.748  -10.6749  14.629  14.969    15.845  71.712  33.606  110.352 42.366  -38.63966      54.07634 
1 1 1 0   -29 19 o 100.732 35.460  13.171    10.708  4.7341    13.117  30.022    18.538  87.334  36.706  140.653 46.735  -53.31901      59.42589 
1 1 1 0   -29 20 o 93.738  38.255  7.9169    13.678  7.9169    13.678  0.0000    0.0000  93.738  38.255  ?       ?       0.000000       38.25468 
1 1 1 0   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -29 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -28 1  f 83.559  29.525  8.4630    7.4287  12.801    10.112  3.3775    10.949  99.359  34.496  79.814  33.540  19.54515       48.11321 
1 1 1 0   -28 2  o 71.269  28.708  3.8087    7.5888  16.275    10.857  -8.0991   10.611  109.547 35.736  61.846  28.865  47.70111       45.93699 
1 1 1 0   -28 3  o 176.562 38.782  44.121    16.078  0.0000    0.0000  44.121    16.078  ?       ?       176.562 38.782  0.000000       38.78151 
1 1 1 0   -28 4  o 219.760 17.621  60.289    9.2705  70.361    13.592  51.527    12.677  234.121 24.404  198.611 27.148  35.50916       36.50484 
1 1 1 0   -28 5  o 108.678 28.526  15.829    7.5777  23.966    10.397  6.6118    11.067  132.339 32.728  87.082  34.809  45.25677       47.77850 
1 1 1 0   -28 6  o 129.537 33.906  23.048    10.725  23.048    10.725  0.0000    0.0000  129.537 33.906  ?       ?       0.000000       33.90557 
1 1 1 0   -28 7  o 59.346  26.034  -1.0152   7.1534  -2.8017   9.9828  0.8704    10.256  67.122  30.025  74.077  31.837  -6.955223      43.76242 
1 1 1 0   -28 8  o 88.894  29.102  10.005    7.1976  22.150    9.8897  -3.6728   10.495  127.831 32.096  67.686  30.490  60.14506       44.26975 
1 1 1 0   -28 9  f 159.553 42.267  36.354    16.538  0.0000    0.0000  36.354    16.538  ?       ?       159.553 42.267  0.000000       42.26685 
1 1 1 0   -28 10 o 163.775 28.952  35.333    11.029  42.097    14.858  27.034    16.458  175.320 36.299  138.249 43.897  37.07179       56.96133 
1 1 1 0   -28 11 o 352.208 22.815  156.425   19.295  155.773   22.237  158.409   38.820  348.824 26.605  329.275 50.437  19.54865       57.02405 
1 1 1 0   -28 12 o 145.464 28.269  27.911    9.5698  15.936    11.552  54.103    17.084  110.307 36.898  199.033 36.914  -88.72538      52.19279 
1 1 1 0   -28 13 o 165.772 31.891  36.774    12.300  36.774    12.300  0.0000    0.0000  165.772 31.891  ?       ?       0.000000       31.89087 
1 1 1 0   -28 14 o 94.816  33.358  10.955    9.4747  7.1695    11.991  17.245    15.457  90.763  36.249  116.591 42.420  -25.82860      55.79880 
1 1 1 0   -28 15 o 99.004  31.958  12.734    8.6963  19.914    11.514  3.1993    13.269  120.678 36.456  86.566  36.677  34.11191       51.71322 
1 1 1 0   -28 16 o 225.137 29.428  66.448    15.613  0.0000    0.0000  66.448    15.613  ?       ?       225.137 29.428  0.000000       29.42826 
1 1 1 0   -28 17 o 100.999 36.459  12.490    11.389  9.0286    15.471  16.583    16.826  100.645 40.829  116.028 43.868  -15.38352      59.92851 
1 1 1 0   -28 18 o 256.463 26.415  85.059    16.122  83.056    21.465  87.651    24.418  245.655 37.370  248.448 42.219  -2.793167      56.38170 
1 1 1 0   -28 19 f 257.413 26.869  86.098    16.453  86.098    16.453  0.0000    0.0000  257.413 26.869  ?       ?       0.000000       26.86946 
1 1 1 0   -28 20 o 242.004 22.327  74.667    12.898  91.356    17.864  56.494    18.641  263.654 28.518  198.838 40.215  64.81570       49.30032 
1 1 1 0   -28 21 o 298.539 24.106  114.559   17.226  107.238   21.004  129.601   30.107  283.083 31.253  299.443 42.868  -16.35989      53.05117 
1 1 1 0   -28 22 o 49.094  24.618  -33.2353  12.594  0.0000    0.0000  -33.2353  12.594  ?       ?       49.094  24.618  0.000000       24.61752 
1 1 1 0   -28 23 o 395.927 24.784  202.807   23.572  221.678   37.964  190.969   30.070  392.938 40.603  373.841 33.677  19.09683       52.75233 
1 1 1 0   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -28 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -27 1  o 249.994 19.157  78.297    11.474  109.188   16.082  46.265    16.376  293.262 22.896  181.645 38.538  111.6166       44.82622 
1 1 1 0   -27 2  o 285.453 38.114  111.576   25.611  0.0000    0.0000  111.576   25.611  ?       ?       285.453 38.114  0.000000       38.11398 
1 1 1 0   -27 3  o 266.524 22.244  89.681    14.183  116.184   19.652  60.875    20.488  300.320 27.406  207.570 42.321  92.74985       50.42033 
1 1 1 0   -27 4  o 159.023 21.673  32.130    8.1045  33.511    10.948  30.456    12.054  159.288 29.558  149.753 34.107  9.535431       45.13252 
1 1 1 0   -27 5  o 203.270 22.942  52.367    11.062  52.367    11.062  0.0000    0.0000  203.270 22.942  ?       ?       0.000000       22.94170 
1 1 1 0   -27 6  o 209.872 27.887  56.878    13.780  50.033    15.399  84.394    30.874  193.551 34.206  236.885 55.038  -43.33488      64.80164 
1 1 1 0   -27 7  o 142.128 25.366  26.121    8.3846  27.051    10.983  24.823    12.981  142.047 32.703  134.649 38.184  7.398148       50.27399 
1 1 1 0   -27 8  o 87.900  35.730  5.4621    11.876  0.0000    0.0000  5.4621    11.876  ?       ?       87.900  35.730  0.000000       35.73030 
1 1 1 0   -27 9  f 79.946  31.660  5.1812    9.0722  -10.1480  17.220  11.071    10.674  81.281  37.532  97.721  35.293  -16.43933      51.51939 
1 1 1 0   -27 10 o 56.469  25.640  -3.9000   7.5988  -2.2031   10.293  -5.9330   11.266  69.741  30.884  67.819  30.959  1.922020       43.72923 
1 1 1 0   -27 11 o 310.126 17.004  118.613   12.683  118.049   16.532  119.419   19.772  306.989 22.461  306.334 27.011  0.6546631      35.12972 
1 1 1 0   -27 12 o 67.066  29.676  -2.0662   9.4855  -2.0662   9.4855  0.0000    0.0000  67.066  29.676  ?       ?       0.000000       29.67623 
1 1 1 0   -27 13 o 90.110  31.312  9.6798    8.3325  12.493    11.425  6.4833    12.178  102.397 36.572  90.687  36.425  11.71011       51.61650 
1 1 1 0   -27 14 o 262.108 19.383  85.433    12.179  74.943    16.727  97.268    17.766  240.870 29.371  276.108 26.997  -35.23863      39.89358 
1 1 1 0   -27 15 o 88.980  35.882  6.0658    11.869  0.0000    0.0000  6.0658    11.869  ?       ?       88.980  35.882  0.000000       35.88213 
1 1 1 0   -27 16 o 59.581  27.743  -7.7747   9.7110  -20.5699  13.041  8.1542    14.550  59.237  28.792  98.668  39.750  -39.43171      49.08172 
1 1 1 0   -27 17 o 206.202 26.355  54.631    12.821  62.479    15.893  40.007    21.694  218.313 31.026  164.928 50.087  53.38553       58.91761 
1 1 1 0   -27 18 f 157.555 57.100  36.742    27.969  36.742    27.969  0.0000    0.0000  157.555 57.100  ?       ?       0.000000       57.09951 
1 1 1 0   -27 19 o 243.079 22.693  74.786    13.164  73.373    18.614  76.199    18.618  234.397 33.876  239.437 33.092  -5.040085      47.35611 
1 1 1 0   -27 20 o 87.935  34.609  7.1981    10.781  17.340    16.156  -0.9452   14.477  117.070 43.240  83.427  36.800  33.64299       56.77994 
1 1 1 0   -27 21 o 294.666 40.748  121.434   28.213  0.0000    0.0000  121.434   28.213  ?       ?       294.666 40.748  0.000000       40.74760 
1 1 1 0   -27 22 o 70.692  31.143  -1.0519   10.337  13.429    14.606  -15.5842  14.632  106.597 40.738  67.522  32.217  39.07465       51.93754 
1 1 1 0   -27 23 o 327.445 27.349  139.959   21.423  110.074   28.796  177.002   32.059  273.473 45.192  356.849 37.786  -83.37595      58.90750 
1 1 1 0   -27 24 o 84.573  34.462  5.8296    11.080  9.0174    15.926  2.8384    15.426  99.642  41.038  89.405  38.738  10.23638       56.43419 
1 1 1 0   -27 25 o 117.165 43.112  19.032    16.034  19.032    16.034  0.0000    0.0000  117.165 43.112  ?       ?       0.000000       43.11189 
1 1 1 0   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -27 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -26 1  o 328.414 24.693  136.663   19.435  0.0000    0.0000  136.663   19.435  ?       ?       328.414 24.693  0.000000       24.69294 
1 1 1 0   -26 2  o 327.251 23.656  134.867   18.563  181.086   25.898  86.024    26.623  375.846 28.760  246.750 46.393  129.0964       54.58413 
1 1 1 0   -26 3  o 67.414  25.952  4.0360    5.9568  -7.0002   8.7904  13.407    8.1002  56.990  26.488  101.484 30.560  -44.49486      40.44176 
1 1 1 0   -26 4  o 310.663 24.245  121.428   18.040  123.970   22.484  116.833   30.226  310.401 30.392  291.611 44.328  18.78995       53.74571 
1 1 1 0   -26 5  o 270.343 25.396  92.344    16.381  79.906    18.535  136.736   35.015  248.295 31.638  313.637 47.748  -65.34183      57.27873 
1 1 1 0   -26 6  o 201.000 16.552  49.862    7.9607  38.496    10.748  63.677    11.849  173.332 26.527  225.533 22.042  -52.20120      34.48949 
1 1 1 0   -26 7  o 134.948 28.478  23.765    8.9862  17.333    13.074  29.525    12.371  116.740 39.256  148.589 35.057  -31.84867      52.63148 
1 1 1 0   -26 8  o 275.583 27.084  96.202    17.787  99.910    29.576  94.101    22.264  268.865 47.290  268.313 35.219  0.5517578      58.96378 
1 1 1 0   -26 9  o 153.809 27.573  30.533    9.8626  37.497    13.198  21.727    14.841  168.560 33.612  128.574 41.770  39.98608       53.61419 
1 1 1 0   -26 10 o 520.265 19.920  334.247   24.974  307.130   33.936  366.282   36.885  492.805 28.647  538.441 28.476  -45.63635      40.39205 
1 1 1 0   -26 11 o 88.095  33.002  7.9142    9.4747  7.9142    9.4747  0.0000    0.0000  88.095  33.002  ?       ?       0.000000       33.00233 
1 1 1 0   -26 12 o 130.629 26.219  22.060    7.9809  20.319    10.414  24.537    12.423  123.821 33.867  135.279 36.986  -11.45806      50.14880 
1 1 1 0   -26 13 o 235.978 19.500  69.067    11.010  82.908    15.195  53.769    15.975  256.661 24.833  202.505 33.871  54.15643       41.99881 
1 1 1 0   -26 14 o 246.708 28.894  77.799    16.884  0.0000    0.0000  77.799    16.884  ?       ?       246.708 28.894  0.000000       28.89379 
1 1 1 0   -26 15 o 349.998 19.483  151.535   16.398  146.662   22.729  156.824   23.680  340.019 27.935  351.546 28.135  -11.52744      39.64775 
1 1 1 0   -26 16 o 419.868 22.057  219.494   22.280  200.288   28.404  250.209   35.920  395.988 29.933  439.280 34.137  -43.29272      45.40203 
1 1 1 0   -26 17 o 105.464 39.367  12.336    13.457  12.336    13.457  0.0000    0.0000  105.464 39.367  ?       ?       0.000000       39.36678 
1 1 1 0   -26 18 o 78.428  35.074  -3.6690   13.613  -4.6801   14.085  10.647    52.999  78.543  35.357  152.887 68.724  -74.34426      77.28537 
1 1 1 0   -26 19 o 133.863 31.601  23.919    10.048  19.844    13.182  29.569    15.522  122.002 39.344  145.743 41.892  -23.74029      57.47063 
1 1 1 0   -26 20 o 299.653 39.294  121.646   27.742  0.0000    0.0000  121.646   27.742  ?       ?       299.653 39.294  0.000000       39.29379 
1 1 1 0   -26 21 o 195.971 35.011  51.770    15.957  49.061    26.336  53.342    20.057  178.413 55.373  193.512 43.939  -15.09982      70.68809 
1 1 1 0   -26 22 o 147.046 32.367  29.232    11.178  17.419    15.106  43.529    16.619  116.497 41.998  175.975 40.024  -59.47838      58.01562 
1 1 1 0   -26 23 o 76.708  33.360  0.2296    11.527  -15.4919  15.306  20.830    17.521  69.857  33.224  124.487 45.182  -54.63035      56.08294 
1 1 1 0   -26 24 o 134.977 45.572  26.514    17.619  26.514    17.619  0.0000    0.0000  134.977 45.572  ?       ?       0.000000       45.57236 
1 1 1 0   -26 25 o 145.571 35.123  29.806    12.201  50.104    18.889  15.274    15.982  183.841 43.280  110.900 42.555  72.94116       60.69722 
1 1 1 0   -26 26 o 445.736 23.271  254.782   24.955  246.727   36.705  261.705   34.030  421.238 36.451  440.155 32.248  -18.91696      48.66809 
1 1 1 0   -26 27 o 90.514  39.989  1.5363    17.159  0.0000    0.0000  1.5363    17.159  ?       ?       90.514  39.989  0.000000       39.98929 
1 1 1 0   -26 28 o 239.018 31.956  78.824    17.978  41.020    42.059  87.275    19.887  148.007 64.047  249.819 33.843  -101.8113      72.43899 
1 1 1 0   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -26 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -25 1  o 541.008 27.436  370.075   35.718  439.790   45.378  256.549   57.907  584.884 32.261  417.780 59.057  167.1047       67.29464 
1 1 1 0   -25 2  o 138.456 17.049  23.856    5.5787  27.273    7.0192  17.998    9.1919  147.326 20.271  116.819 31.763  30.50749       37.68023 
1 1 1 0   -25 3  o 179.154 22.378  40.351    9.4683  43.388    13.255  37.186    13.530  182.693 31.170  167.529 34.598  15.16423       46.56760 
1 1 1 0   -25 4  o 533.634 34.570  366.293   44.297  366.293   44.297  0.0000    0.0000  533.634 34.570  ?       ?       0.000000       34.56952 
1 1 1 0   -25 5  o 610.270 25.458  464.925   37.426  461.938   51.703  468.212   54.244  598.616 35.941  600.915 37.578  -2.299072      51.99908 
1 1 1 0   -25 6  o 153.647 24.743  30.014    8.8667  47.211    14.315  19.311    11.294  190.763 32.230  121.418 35.972  69.34491       48.29902 
1 1 1 0   -25 7  f 812.760 72.758  999.644   141.256 0.0000    0.0000  999.644   141.256 ?       ?       812.760 72.758  0.000000       72.75772 
1 1 1 0   -25 8  o 251.560 22.320  78.716    13.415  82.494    18.034  74.036    20.072  254.681 29.899  238.437 35.988  16.24454       46.78741 
1 1 1 0   -25 9  o 413.415 25.466  213.132   25.294  207.271   34.307  220.111   37.441  401.532 35.764  412.236 38.049  -10.70377      52.21864 
1 1 1 0   -25 10 o 209.304 26.737  55.373    13.202  55.373    13.202  0.0000    0.0000  209.304 26.737  ?       ?       0.000000       26.73672 
1 1 1 0   -25 11 o 453.630 19.683  253.190   21.505  250.605   31.383  255.478   29.526  446.233 29.293  451.835 27.194  -5.601990      39.96931 
1 1 1 0   -25 12 o 130.784 25.827  21.957    7.8652  20.432    10.210  24.182    12.336  124.784 33.280  135.128 36.818  -10.34409      49.62978 
1 1 1 0   -25 13 o 147.456 36.083  28.852    12.739  0.0000    0.0000  28.852    12.739  ?       ?       147.456 36.083  0.000000       36.08344 
1 1 1 0   -25 14 o 124.498 33.543  20.382    10.307  11.727    14.178  30.083    15.011  106.589 40.276  149.524 40.562  -42.93462      57.16180 
1 1 1 0   -25 15 o 149.536 34.210  29.558    12.082  35.060    16.454  23.119    17.798  160.687 41.965  134.233 45.797  26.45433       62.11613 
1 1 1 0   -25 16 o 333.285 23.902  138.620   19.104  114.933   22.279  204.423   37.133  299.842 31.234  394.654 39.503  -94.81262      50.35947 
1 1 1 0   -25 17 o 639.919 30.644  519.939   47.204  479.780   57.329  604.484   83.181  604.955 39.469  659.531 52.678  -54.57611      65.82395 
1 1 1 0   -25 18 f 206.486 23.243  53.610    11.386  36.890    14.092  85.042    19.322  166.104 36.169  256.671 31.866  -90.56696      48.20428 
1 1 1 0   -25 19 o 367.445 22.600  168.397   19.952  183.403   29.309  155.438   27.237  377.222 32.499  346.803 32.925  30.41913       46.26315 
1 1 1 0   -25 20 o 160.436 41.395  35.567    16.140  -2.4273   30.146  50.835    19.110  116.328 52.096  191.832 42.393  -75.50391      67.16536 
1 1 1 0   -25 21 o 128.523 37.451  22.363    12.328  34.720    16.484  6.6819    18.570  157.677 42.393  104.758 43.827  52.91920       60.97532 
1 1 1 0   -25 22 o 358.801 32.521  168.023   27.865  169.356   33.227  164.862   51.159  354.081 39.543  317.768 68.691  36.31238       79.26005 
1 1 1 0   -25 23 o 256.722 31.330  86.454    19.016  86.454    19.016  0.0000    0.0000  256.722 31.330  ?       ?       0.000000       31.33035 
1 1 1 0   -25 24 o 276.029 19.595  95.322    12.974  128.658   19.383  68.268    17.462  317.168 25.529  226.158 32.949  91.00980       41.68180 
1 1 1 0   -25 25 o 86.779  34.559  6.7378    10.868  21.321    14.637  -11.1869  16.227  123.820 41.535  76.197  35.606  47.62358       54.70740 
1 1 1 0   -25 26 o 71.193  33.654  -13.2003  15.249  0.0000    0.0000  -13.2003  15.249  ?       ?       71.193  33.654  0.000000       33.65415 
1 1 1 0   -25 27 o 123.773 35.499  21.728    11.158  32.954    14.188  3.5276    18.065  150.536 38.795  95.463  41.635  55.07291       56.90813 
1 1 1 0   -25 28 o 174.879 30.407  41.715    12.372  21.520    18.597  57.751    16.571  122.618 46.172  202.774 35.121  -80.15665      58.01174 
1 1 1 0   -25 29 o 115.174 43.653  18.591    16.685  18.591    16.685  0.0000    0.0000  115.174 43.653  ?       ?       0.000000       43.65311 
1 1 1 0   -25 30 o 272.648 28.720  100.831   18.621  98.978    24.645  103.297   28.425  256.262 41.234  252.821 48.332  3.440750       63.53117 
1 1 1 0   -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -24 1  o 41.912  18.535  -1.1171   3.6953  3.9427    4.9843  -7.2927   5.5066  64.084  23.951  41.198  19.687  22.88602       31.00353 
1 1 1 0   -24 2  o 76.691  23.445  7.3227    4.7428  12.815    6.5092  1.1059    6.9249  99.635  26.573  63.720  26.718  35.91547       37.68274 
1 1 1 0   -24 3  o 71.277  27.400  4.4113    6.6340  4.4113    6.6340  0.0000    0.0000  71.277  27.400  ?       ?       0.000000       27.40033 
1 1 1 0   -24 4  o 118.544 18.203  17.580    5.0434  25.947    6.8131  7.4372    7.5012  144.069 20.138  82.700  29.622  61.36886       35.81887 
1 1 1 0   -24 5  o 85.850  22.976  9.3986    4.8558  8.2016    6.1619  11.360    7.8876  82.500  26.922  95.741  30.388  -13.24088      40.59827 
1 1 1 0   -24 6  o 195.509 30.613  48.810    13.976  0.0000    0.0000  48.810    13.976  ?       ?       195.509 30.613  0.000000       30.61319 
1 1 1 0   -24 7  o 153.818 21.971  29.625    7.9276  33.851    11.342  25.587    11.085  162.403 30.033  140.064 33.277  22.33948       44.82592 
1 1 1 0   -24 8  o 223.652 22.777  62.117    12.127  55.056    15.875  72.012    18.793  207.307 32.809  237.309 33.753  -30.00137      47.07141 
1 1 1 0   -24 9  o 106.240 34.610  13.869    10.186  13.869    10.186  0.0000    0.0000  106.240 34.610  ?       ?       0.000000       34.60971 
1 1 1 0   -24 10 o 872.766 35.692  962.720   75.046  941.242   104.677 985.435   107.648 842.536 51.710  861.730 51.985  -19.19452      73.32405 
1 1 1 0   -24 11 o 369.633 19.494  167.617   17.334  172.571   22.907  160.979   26.515  372.931 25.598  357.873 30.994  15.05869       40.19818 
1 1 1 0   -24 12 o 444.481 30.085  247.313   32.093  0.0000    0.0000  247.313   32.093  ?       ?       444.481 30.085  0.000000       30.08457 
1 1 1 0   -24 13 o 226.834 21.510  63.708    11.639  49.955    16.563  77.123    16.358  195.969 36.346  247.824 27.820  -51.85484      45.77144 
1 1 1 0   -24 14 o 108.208 34.118  14.691    9.9575  7.4369    14.012  22.092    14.153  98.656  39.257  130.811 40.591  -32.15587      56.46883 
1 1 1 0   -24 15 o 115.179 36.248  16.812    11.245  2.8432    14.815  35.798    17.272  92.705  38.989  163.338 43.159  -70.63332      58.16179 
1 1 1 0   -24 16 o 230.193 36.287  68.783    19.499  68.783    19.499  0.0000    0.0000  230.193 36.287  ?       ?       0.000000       36.28667 
1 1 1 0   -24 17 o 76.930  31.585  2.9867    9.3947  9.0722    11.697  -8.0722   15.769  96.338  36.542  80.659  36.746  15.67915       51.82238 
1 1 1 0   -24 18 o 213.885 20.267  56.751    10.340  37.303    13.118  88.665    16.804  168.879 33.359  265.487 26.575  -96.60875      42.64993 
1 1 1 0   -24 19 o 152.683 42.499  31.683    16.239  0.0000    0.0000  31.683    16.239  ?       ?       152.683 42.499  0.000000       42.49880 
1 1 1 0   -24 20 o 106.690 36.524  13.950    11.322  9.3549    15.088  19.872    17.130  103.225 40.844  126.441 44.820  -23.21613      60.63872 
1 1 1 0   -24 21 o 138.058 34.243  25.460    11.358  32.417    14.457  14.244    18.357  154.447 38.821  117.090 45.427  37.35732       59.75530 
1 1 1 0   -24 22 o 223.314 33.051  65.319    17.281  65.319    17.281  0.0000    0.0000  223.314 33.051  ?       ?       0.000000       33.05080 
1 1 1 0   -24 23 o 118.074 34.229  18.626    10.322  13.913    16.362  21.742    13.303  112.568 43.093  126.871 39.351  -14.30268      58.35663 
1 1 1 0   -24 24 o 131.004 34.011  23.264    10.850  22.491    17.620  23.736    13.771  129.709 45.502  131.318 39.910  -1.609055      60.52511 
1 1 1 0   -24 25 o 141.747 45.804  28.740    17.861  0.0000    0.0000  28.740    17.861  ?       ?       141.747 45.804  0.000000       45.80403 
1 1 1 0   -24 26 f 81.704  33.830  4.1088    10.900  24.658    16.286  -12.5638  14.670  131.853 43.804  70.603  33.264  61.24967       55.00214 
1 1 1 0   -24 27 f 186.035 28.653  45.906    12.456  51.304    15.446  35.867    21.065  193.292 34.359  152.334 49.781  40.95860       60.48746 
1 1 1 0   -24 28 o 90.825  35.170  8.9557    10.987  10.935    14.006  5.7891    17.716  99.783  39.393  97.808  41.938  1.974945       57.53789 
1 1 1 0   -24 29 o 301.070 26.353  119.066   18.962  123.688   19.553  46.075    77.696  306.582 26.682  156.788 74.650  149.7943       79.27527 
1 1 1 0   -24 30 f 305.223 27.414  124.021   19.986  119.070   20.583  205.683   83.592  297.376 29.039  229.325 94.190  68.05098       98.56521 
1 1 1 0   -24 31 o 140.979 47.343  33.113    19.016  0.0000    0.0000  33.113    19.016  ?       ?       140.979 47.343  0.000000       47.34335 
1 1 1 0   -24 32 o 86.209  34.273  8.0861    10.671  5.5928    13.289  12.613    17.907  86.411  36.662  103.890 43.218  -17.47958      56.67384 
1 1 1 0   -23 1  o 78.979  22.651  7.8672    4.5429  6.7932    6.1127  9.1922    6.7898  77.446  26.824  87.022  28.251  -9.575638      38.95656 
1 1 1 0   -23 2  o 170.307 17.781  35.791    7.2032  35.791    7.2032  0.0000    0.0000  170.307 17.781  ?       ?       0.000000       17.78079 
1 1 1 0   -23 3  o 391.316 14.915  186.538   14.065  182.948   19.632  190.324   20.161  385.758 21.161  393.431 21.305  -7.672882      30.02773 
1 1 1 0   -23 4  f 407.166 23.631  204.448   23.129  200.121   32.001  209.180   33.467  398.578 33.568  407.151 34.368  -8.573029      48.04164 
1 1 1 0   -23 5  o 239.361 21.729  70.741    12.420  0.0000    0.0000  70.741    12.420  ?       ?       239.361 21.729  0.000000       21.72920 
1 1 1 0   -23 6  o 258.566 19.726  82.120    12.221  79.608    16.984  84.816    17.597  252.248 28.382  260.439 28.449  -8.190292      40.18561 
1 1 1 0   -23 7  o 187.432 20.143  43.394    8.9722  37.754    12.528  49.333    12.855  171.891 31.344  198.149 27.623  -26.25787      41.77852 
1 1 1 0   -23 8  o 415.571 27.865  214.091   27.795  214.091   27.795  0.0000    0.0000  415.571 27.865  ?       ?       0.000000       27.86457 
1 1 1 0   -23 9  o 924.038 37.913  1075.10   84.399  1174.06   118.702 973.911   120.025 948.679 52.026  855.515 58.463  93.16443       78.26044 
1 1 1 0   -23 10 o 185.769 19.174  42.531    8.4758  40.887    10.969  44.968    13.352  180.580 25.901  188.321 30.404  -7.741318      39.94072 
1 1 1 0   -23 11 o 140.208 39.178  25.534    13.772  0.0000    0.0000  25.534    13.772  ?       ?       140.208 39.178  0.000000       39.17848 
1 1 1 0   -23 12 o 386.183 21.711  183.080   20.160  182.086   25.021  184.919   34.038  383.319 27.214  382.004 37.386  1.315094       46.24226 
1 1 1 0   -23 13 o 191.376 23.100  45.540    10.457  53.035    12.818  30.618    18.085  205.880 26.394  153.002 45.567  52.87846       52.65942 
1 1 1 0   -23 14 o 457.965 32.267  262.560   35.448  260.375   57.023  263.935   45.254  441.914 54.608  453.789 41.775  -11.87500      68.75503 
1 1 1 0   -23 15 o 283.080 55.805  109.230   36.782  109.230   36.782  0.0000    0.0000  283.080 55.805  ?       ?       0.000000       55.80458 
1 1 1 0   -23 16 o 130.904 35.434  22.295    11.470  31.145    15.302  10.947    17.327  153.602 40.641  112.336 43.977  41.26568       59.88028 
1 1 1 0   -23 17 o 214.010 24.614  57.178    12.486  40.762    14.782  98.061    23.327  176.871 35.846  276.776 35.744  -99.90405      50.62187 
1 1 1 0   -23 18 o 432.276 30.206  234.480   31.325  0.0000    0.0000  234.480   31.325  ?       ?       432.276 30.206  0.000000       30.20580 
1 1 1 0   -23 19 f 159.107 31.726  32.833    11.759  20.977    17.606  42.382    15.800  130.706 45.508  179.217 37.712  -48.51126      59.10352 
1 1 1 0   -23 20 o 131.616 37.640  22.866    12.562  26.407    17.620  19.204    17.914  141.549 45.471  127.060 45.745  14.48930       64.49959 
1 1 1 0   -23 21 o 315.894 26.103  125.274   19.730  125.274   19.730  0.0000    0.0000  315.894 26.103  ?       ?       0.000000       26.10312 
1 1 1 0   -23 22 o 103.674 31.934  13.803    8.7787  39.545    14.600  -0.7746   10.987  172.170 36.272  74.803  32.549  97.36678       48.73497 
1 1 1 0   -23 23 o 397.480 20.707  196.046   19.802  202.553   24.794  184.588   32.904  401.100 25.741  374.893 36.829  26.20703       44.93289 
1 1 1 0   -23 24 o 82.760  35.767  0.4874    13.083  0.0000    0.0000  0.4874    13.083  ?       ?       82.760  35.767  0.000000       35.76661 
1 1 1 0   -23 25 f 199.223 26.884  51.107    12.601  42.647    15.508  67.546    21.618  176.682 37.517  220.560 42.134  -43.87799      56.41583 
1 1 1 0   -23 26 o 242.193 22.295  74.112    12.890  67.580    16.822  83.400    20.060  226.206 31.670  250.004 34.126  -23.79782      46.55679 
1 1 1 0   -23 27 o 382.612 23.170  185.561   21.302  175.373   24.767  214.527   41.762  367.846 28.101  386.694 45.610  -18.84775      53.57137 
1 1 1 0   -23 28 o 233.933 30.181  72.788    16.649  72.788    16.649  0.0000    0.0000  233.933 30.181  ?       ?       0.000000       30.18149 
1 1 1 0   -23 29 o 471.038 24.475  286.129   27.738  235.810   37.919  344.044   40.680  408.197 38.949  502.554 33.724  -94.35660      51.52037 
1 1 1 0   -23 30 o 120.286 40.460  21.080    13.888  2.7252    18.739  43.451    20.687  94.787  41.837  163.839 48.721  -69.05215      64.21930 
1 1 1 0   -23 31 o 167.567 46.397  45.200    19.411  63.484    36.375  37.921    22.952  173.642 64.742  148.590 51.946  25.05185       83.00543 
1 1 1 0   -23 32 o 94.023  35.724  11.211    11.191  17.276    14.677  2.7878    17.297  109.705 41.080  90.163  39.976  19.54205       57.32064 
1 1 1 0   -23 33 o 282.047 23.648  104.785   15.955  96.727    22.291  113.249   22.846  256.307 37.102  280.901 34.405  -24.59396      50.59920 
1 1 1 0   -22 1  o 231.908 38.144  69.385    20.614  69.385    20.614  0.0000    0.0000  231.908 38.144  ?       ?       0.000000       38.14404 
1 1 1 0   -22 2  o 144.413 15.232  25.621    5.2307  29.728    7.6962  22.096    7.1307  154.535 21.186  132.419 23.147  22.11589       31.37874 
1 1 1 0   -22 3  o 344.057 20.678  145.083   17.097  134.407   23.483  157.122   24.939  328.379 29.951  355.461 29.321  -27.08273      41.91358 
1 1 1 0   -22 4  o 274.768 29.110  94.120    19.017  0.0000    0.0000  94.120    19.017  ?       ?       274.768 29.110  0.000000       29.10985 
1 1 1 0   -22 5  o 141.481 22.535  25.050    7.4394  19.082    10.739  30.556    10.315  122.266 34.749  155.212 28.581  -32.94592      44.99291 
1 1 1 0   -22 6  o 383.931 23.290  180.879   21.486  192.090   29.899  168.908   30.896  392.996 31.784  367.092 35.297  25.90402       47.49819 
1 1 1 0   -22 7  o 139.744 27.959  24.816    9.1031  24.816    9.1031  0.0000    0.0000  139.744 27.959  ?       ?       0.000000       27.95909 
1 1 1 0   -22 8  o 145.784 17.461  26.194    6.0234  42.322    9.2275  14.220    7.9510  185.164 21.013  105.991 29.823  79.17349       36.48254 
1 1 1 0   -22 9  f 106.645 26.231  14.488    6.7062  17.945    8.7503  9.5668    10.440  118.470 30.434  96.024  34.873  22.44616       46.28577 
1 1 1 0   -22 10 o 327.219 27.821  132.403   21.770  0.0000    0.0000  132.403   21.770  ?       ?       327.219 27.821  0.000000       27.82059 
1 1 1 0   -22 11 o 304.356 23.672  113.906   17.257  87.370    32.648  124.194   20.329  256.287 54.448  317.087 26.807  -60.80042      60.68902 
1 1 1 0   -22 12 o 450.383 20.209  247.675   21.917  238.509   29.015  259.857   33.448  439.837 27.461  458.106 30.415  -18.26898      40.97786 
1 1 1 0   -22 13 f 90.435  28.790  9.9057    7.0754  8.3993    9.3048  11.971    10.894  90.377  32.908  102.927 35.801  -12.55026      48.62762 
1 1 1 0   -22 14 o 179.312 33.335  41.072    13.900  41.072    13.900  0.0000    0.0000  179.312 33.335  ?       ?       0.000000       33.33500 
1 1 1 0   -22 15 o 130.051 32.786  21.795    10.290  22.907    13.012  19.938    16.810  133.486 38.351  129.585 44.500  3.901230       58.74543 
1 1 1 0   -22 16 o 389.509 22.767  186.416   21.316  170.568   26.076  218.333   37.007  370.342 29.406  415.774 37.262  -45.43246      47.46811 
1 1 1 0   -22 17 o 187.371 45.684  46.692    20.476  0.0000    0.0000  46.692    20.476  ?       ?       187.371 45.684  0.000000       45.68439 
1 1 1 0   -22 18 o 693.986 26.808  595.705   44.831  607.159   58.741  579.726   69.380  694.688 35.139  672.075 42.985  22.61267       55.51975 
1 1 1 0   -22 19 o 543.376 24.241  364.379   31.720  375.388   44.229  352.720   45.517  546.032 33.716  527.756 35.938  18.27521       49.27773 
1 1 1 0   -22 20 o 300.955 28.878  113.710   20.725  113.710   20.725  0.0000    0.0000  300.955 28.878  ?       ?       0.000000       28.87825 
1 1 1 0   -22 21 o 73.316  32.525  -3.1110   11.465  -4.1915   11.869  11.964    44.333  73.151  32.730  153.251 66.033  -80.09988      73.69960 
1 1 1 0   -22 22 o 116.786 32.903  17.795    9.6714  28.467    17.118  12.791    11.721  145.742 44.539  104.871 37.085  40.87044       57.95642 
1 1 1 0   -22 23 f 198.034 32.808  51.070    15.137  41.336    22.554  59.048    20.419  171.328 50.853  208.881 41.948  -37.55264      65.92207 
1 1 1 0   -22 24 f 398.110 28.121  200.918   26.854  140.108   55.492  219.513   30.686  287.694 77.967  414.176 30.912  -126.4815      83.87085 
1 1 1 0   -22 25 o 116.893 37.479  17.937    11.974  4.3348    14.856  43.163    20.232  93.440  39.154  174.053 47.038  -80.61259      61.20125 
1 1 1 0   -22 26 o 163.773 31.031  35.485    11.820  39.120    16.801  31.922    16.633  167.055 41.772  150.471 43.400  16.58392       60.23673 
1 1 1 0   -22 27 o 216.771 34.247  62.996    17.328  62.996    17.328  0.0000    0.0000  216.771 34.247  ?       ?       0.000000       34.24656 
1 1 1 0   -22 28 o 211.616 30.437  59.333    15.103  55.796    19.372  64.816    24.119  197.621 41.904  207.724 48.909  -10.10242      64.40566 
1 1 1 0   -22 29 o 156.693 32.774  33.736    11.999  36.686    16.729  30.610    17.220  157.454 42.866  143.213 44.826  14.24005       62.02316 
1 1 1 0   -22 30 o 213.549 49.157  71.712    24.818  0.0000    0.0000  71.712    24.818  ?       ?       213.549 49.157  0.000000       49.15730 
1 1 1 0   -22 31 o 76.507  33.112  1.5704    11.245  7.7467    14.024  -9.5497   18.818  93.018  38.431  82.117  38.363  10.90134       54.30107 
1 1 1 0   -22 32 o 62.016  28.842  -6.5359   10.446  -3.2590   13.336  -11.7387  16.804  74.653  33.925  74.771  35.340  -0.1177368     48.98805 
1 1 1 0   -22 33 o 90.361  36.486  8.8542    12.290  8.8542    12.290  0.0000    0.0000  90.361  36.486  ?       ?       0.000000       36.48625 
1 1 1 0   -21 1  o 680.146 27.147  569.356   44.487  597.841   62.714  540.505   63.116  690.858 37.744  655.280 40.088  35.57837       55.06044 
1 1 1 0   -21 2  o 113.544 19.663  16.138    5.1950  16.364    6.7220  15.803    8.1861  113.448 25.198  111.378 29.843  2.069328       39.05822 
1 1 1 0   -21 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -21 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -21 6  o 346.906 20.273  146.875   16.905  146.875   16.905  0.0000    0.0000  346.906 20.273  ?       ?       0.000000       20.27344 
1 1 1 0   -21 7  o 519.801 22.289  329.719   27.906  343.081   39.007  315.711   39.938  527.705 30.751  505.400 32.911  22.30508       45.04183 
1 1 1 0   -21 8  o 200.873 16.744  49.289    8.0463  60.235    11.739  39.592    11.050  221.300 22.276  178.107 26.505  43.19258       34.62246 
1 1 1 0   -21 9  o 149.263 21.966  27.693    7.6790  37.068    11.554  20.274    10.278  171.706 28.896  126.082 33.282  45.62360       44.07574 
1 1 1 0   -21 10 o 63.320  28.560  -4.6775   9.2421  0.0000    0.0000  -4.6775   9.2421  ?       ?       63.320  28.560  0.000000       28.55987 
1 1 1 0   -21 11 o 820.034 33.444  829.777   66.072  826.639   92.325  833.071   94.595  809.661 47.440  812.056 48.471  -2.395874      67.82314 
1 1 1 0   -21 12 o 215.190 18.586  56.672    9.5612  52.883    12.163  62.802    15.469  206.668 24.876  224.496 29.236  -17.82869      38.38693 
1 1 1 0   -21 13 o 76.991  31.361  2.9278    9.1722  2.9278    9.1722  0.0000    0.0000  76.991  31.361  ?       ?       0.000000       31.36144 
1 1 1 0   -21 14 o 200.517 18.663  49.290    8.9308  48.606    11.952  50.155    13.439  197.772 25.634  200.270 28.606  -2.497940      38.41133 
1 1 1 0   -21 15 o 126.121 26.889  20.217    7.9370  17.688    10.100  24.300    12.835  118.131 33.739  137.576 37.585  -19.44451      50.50727 
1 1 1 0   -21 16 o 618.483 69.882  517.221   102.520 0.0000    0.0000  517.221   102.520 ?       ?       618.483 69.882  0.000000       69.88197 
1 1 1 0   -21 17 o 471.952 21.446  272.449   24.372  250.098   30.372  312.868   40.843  450.010 28.096  501.001 33.968  -50.99033      44.08177 
1 1 1 0   -21 18 o 762.987 27.195  717.506   50.014  655.099   69.365  785.081   72.181  720.388 40.041  790.551 37.930  -70.16241      55.15394 
1 1 1 0   -21 19 o 848.823 38.182  908.684   78.044  866.241   101.340 970.545   122.345 814.231 51.822  851.298 59.911  -37.06635      79.21387 
1 1 1 0   -21 20 o 126.660 42.586  19.640    15.386  19.640    15.386  0.0000    0.0000  126.660 42.586  ?       ?       0.000000       42.58577 
1 1 1 0   -21 21 o 288.321 20.543  102.348   14.206  112.050   18.244  87.409    22.639  300.233 25.409  260.594 37.026  39.63965       44.90547 
1 1 1 0   -21 22 o 733.172 28.302  670.368   50.002  633.118   74.331  701.157   67.577  696.374 44.445  740.511 37.926  -44.13745      58.42725 
1 1 1 0   -21 23 o 144.732 46.531  27.700    18.448  0.0000    0.0000  27.700    18.448  ?       ?       144.732 46.531  0.000000       46.53114 
1 1 1 0   -21 24 o 228.649 22.186  65.237    12.093  47.831    15.898  89.138    18.629  190.344 35.912  264.472 29.689  -74.12830      46.59522 
1 1 1 0   -21 25 o 195.535 25.773  48.630    11.871  46.700    14.087  53.357    22.047  189.048 32.005  194.648 47.371  -5.599503      57.16980 
1 1 1 0   -21 26 o 446.007 30.905  255.712   33.072  255.712   33.072  0.0000    0.0000  446.007 30.905  ?       ?       0.000000       30.90498 
1 1 1 0   -21 27 o 102.139 35.417  12.931    10.658  -2.6023   12.838  47.374    19.117  77.201  34.323  182.870 43.865  -105.6689      55.69728 
1 1 1 0   -21 28 o 76.807  32.805  1.4576    10.764  10.633    13.192  -16.8203  18.618  100.056 38.592  78.190  37.029  21.86606       53.48357 
1 1 1 0   -21 29 o 240.654 36.236  79.305    20.401  0.0000    0.0000  79.305    20.401  ?       ?       240.654 36.236  0.000000       36.23611 
1 1 1 0   -21 30 o 147.151 31.396  29.658    10.814  22.059    12.659  50.170    20.799  124.397 38.354  180.691 47.177  -56.29360      60.80062 
1 1 1 0   -21 31 o 76.911  31.847  3.9909    9.6602  0.9226    11.298  12.333    18.629  75.864  33.009  107.628 44.362  -31.76377      55.29555 
1 1 1 0   -21 32 o 70.607  32.069  -3.5760   11.898  -3.5760   11.898  0.0000    0.0000  70.607  32.069  ?       ?       0.000000       32.06926 
1 1 1 0   -21 33 o 363.820 21.477  171.059   18.781  170.288   24.861  172.082   28.662  353.043 29.436  347.376 34.637  5.666779       45.45596 
1 1 1 0   -21 34 o 162.731 29.875  37.118    11.305  25.453    14.616  54.486    17.834  126.662 41.471  187.715 40.541  -61.05344      57.99479 
1 1 1 0   -20 1  o 53.878  21.021  2.1438    3.9481  -1.4550   5.3714  6.3730    5.8229  51.107  22.485  75.807  26.184  -24.69947      34.51313 
1 1 1 0   -20 2  o 839.494 61.825  912.601   124.424 0.0000    0.0000  912.601   124.424 ?       ?       839.494 61.825  0.000000       61.82481 
1 1 1 0   -20 3  o 382.954 19.147  178.572   17.646  173.051   21.898  188.798   29.800  375.987 24.253  390.881 31.855  -14.89380      40.03700 
1 1 1 0   -20 4  o 53.479  22.977  -0.3826   5.3384  -0.6704   8.0505  -0.1567   7.1319  65.341  28.147  62.477  26.694  2.863415       38.79191 
1 1 1 0   -20 5  o 542.212 27.406  360.040   35.759  364.503   41.062  346.033   72.750  544.368 31.377  518.257 59.206  26.11096       67.00624 
1 1 1 0   -20 6  o 643.311 31.960  508.779   49.481  508.779   49.481  0.0000    0.0000  643.311 31.960  ?       ?       0.000000       31.95953 
1 1 1 0   -20 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -20 9  o 222.044 46.359  63.610    24.048  0.0000    0.0000  63.610    24.048  ?       ?       222.044 46.359  0.000000       46.35894 
1 1 1 0   -20 10 o 434.590 20.352  229.955   21.294  230.899   28.725  228.804   31.726  433.944 27.561  431.165 30.679  2.778442       41.24124 
1 1 1 0   -20 11 o 117.599 28.072  17.572    7.8591  24.668    11.133  10.523    11.096  138.992 33.560  100.197 36.011  38.79501       49.22462 
1 1 1 0   -20 12 o 365.145 31.932  164.783   27.867  164.783   27.867  0.0000    0.0000  365.145 31.932  ?       ?       0.000000       31.93248 
1 1 1 0   -20 13 o 62.399  26.154  0.7799    6.6313  4.0443    10.513  -1.3770   8.5457  83.859  33.787  66.033  28.720  17.82568       44.34399 
1 1 1 0   -20 14 o 837.228 37.208  867.951   75.019  588.540   118.376 1055.49   96.981  663.583 75.215  919.005 43.837  -255.4227      87.05776 
1 1 1 0   -20 15 o 491.319 30.947  297.539   36.522  0.0000    0.0000  297.539   36.522  ?       ?       491.319 30.947  0.000000       30.94733 
1 1 1 0   -20 16 o 202.360 23.738  50.623    11.377  36.688    15.300  67.856    17.015  168.769 38.417  233.038 31.012  -64.26851      49.37200 
1 1 1 0   -20 17 o 129.610 30.410  21.468    9.3507  13.848    12.530  31.043    14.047  110.620 38.400  155.114 37.850  -44.49392      53.91833 
1 1 1 0   -20 18 o 110.094 30.783  15.370    8.4991  8.0624    10.785  27.343    13.806  93.218  35.149  145.533 38.647  -52.31518      52.24039 
1 1 1 0   -20 19 o 318.912 44.758  130.875   33.513  130.875   33.513  0.0000    0.0000  318.912 44.758  ?       ?       0.000000       44.75816 
1 1 1 0   -20 20 o 588.902 26.175  427.284   37.122  507.031   46.888  293.340   60.767  639.351 30.465  471.908 54.327  167.4431       62.28591 
1 1 1 0   -20 21 o 64.462  29.492  -6.5955   10.298  -1.0839   12.830  -16.5795  17.268  81.382  35.295  77.420  36.354  3.961700       50.66910 
1 1 1 0   -20 22 o 732.967 46.557  699.221   81.959  0.0000    0.0000  699.221   81.959  ?       ?       732.967 46.557  0.000000       46.55656 
1 1 1 0   -20 23 o 222.589 23.787  61.760    12.585  52.536    14.983  83.850    23.188  202.595 31.670  253.744 39.106  -51.14899      50.32183 
1 1 1 0   -20 24 o 159.056 28.920  32.535    10.696  33.292    13.868  31.425    16.805  158.467 36.935  152.770 43.485  5.697189       57.05367 
1 1 1 0   -20 25 f 109.011 38.729  14.000    12.797  14.000    12.797  0.0000    0.0000  109.011 38.729  ?       ?       0.000000       38.72923 
1 1 1 0   -20 26 o 198.839 23.721  49.907    11.163  44.623    14.353  57.996    17.759  183.976 33.551  208.841 36.553  -24.86543      49.61630 
1 1 1 0   -20 27 o 137.240 32.340  25.154    10.538  23.137    12.577  29.905    19.306  130.598 37.761  146.374 47.646  -15.77547      60.79523 
1 1 1 0   -20 28 f 224.473 45.484  71.639    23.804  0.0000    0.0000  71.639    23.804  ?       ?       224.473 45.484  0.000000       45.48445 
1 1 1 0   -20 29 o 264.089 20.844  87.720    13.182  81.503    17.103  96.820    20.690  249.982 28.868  270.226 32.357  -20.24393      43.36304 
1 1 1 0   -20 30 o 175.188 25.124  39.916    10.323  30.640    12.739  57.655    17.616  147.791 36.033  203.379 37.250  -55.58835      51.82595 
1 1 1 0   -20 31 o 68.125  30.968  -4.1781   11.123  -4.1781   11.123  0.0000    0.0000  68.125  30.968  ?       ?       0.000000       30.96765 
1 1 1 0   -20 32 o 83.793  34.930  5.0753    11.733  6.0574    11.900  -29.0949  70.193  85.956  35.446  128.010 63.148  -42.05453      72.41609 
1 1 1 0   -20 33 o 135.086 32.074  25.932    10.303  28.879    14.471  22.901    14.674  137.053 40.747  122.734 41.589  14.31829       58.22292 
1 1 1 0   -20 34 o 164.725 39.903  41.910    15.700  0.0000    0.0000  41.910    15.700  ?       ?       164.725 39.903  0.000000       39.90349 
1 1 1 0   -19 1  o 318.340 28.633  124.864   21.771  0.0000    0.0000  124.864   21.771  ?       ?       318.340 28.633  0.000000       28.63290 
1 1 1 0   -19 2  o 611.996 24.109  456.764   35.551  437.115   50.011  476.836   50.547  595.330 34.950  622.306 33.771  -26.97583      48.59971 
1 1 1 0   -19 3  o 47.339  20.900  -1.4533   4.6797  -1.6528   6.9011  -1.2835   6.3673  58.363  25.587  56.589  24.699  1.773655       35.56321 
1 1 1 0   -19 4  o 203.863 18.342  50.810    8.9311  49.133    12.503  52.556    12.762  199.023 26.695  206.040 26.250  -7.016922      37.43885 
1 1 1 0   -19 5  o 528.188 39.080  345.718   49.481  345.718   49.481  0.0000    0.0000  528.188 39.080  ?       ?       0.000000       39.08013 
1 1 1 0   -19 6  o 771.345 27.881  726.850   51.834  710.475   79.101  739.174   68.621  756.179 43.512  774.468 36.806  -18.28821      56.99135 
1 1 1 0   -19 7  o 637.843 26.045  496.486   40.023  497.041   55.877  495.901   57.354  634.868 36.611  633.752 37.655  1.116516       52.51952 
1 1 1 0   -19 8  o 206.157 20.123  52.070    9.8880  0.0000    0.0000  52.070    9.8880  ?       ?       206.157 20.123  0.000000       20.12276 
1 1 1 0   -19 9  o 427.622 17.732  222.066   18.266  203.268   27.352  237.197   24.541  407.235 27.991  441.068 23.127  -33.83322      36.30924 
1 1 1 0   -19 10 o 257.621 25.779  81.639    15.818  86.289    22.365  76.984    22.375  262.642 36.237  247.187 38.768  15.45540       53.06685 
1 1 1 0   -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -19 12 o 770.120 57.360  753.495   105.882 726.011   147.214 782.950   152.400 735.188 84.474  764.129 83.994  -28.94110      119.1257 
1 1 1 0   -19 13 o 192.065 17.706  45.110    8.1176  41.627    10.611  50.026    12.605  183.288 24.600  200.822 26.657  -17.53349      36.27296 
1 1 1 0   -19 14 o 197.885 27.396  48.686    12.738  0.0000    0.0000  48.686    12.738  ?       ?       197.885 27.396  0.000000       27.39599 
1 1 1 0   -19 15 o 216.384 22.803  57.602    11.733  65.999    27.309  55.701    12.994  224.940 51.412  212.158 25.906  12.78162       57.57025 
1 1 1 0   -19 16 o 147.108 22.417  26.928    7.7102  26.233    10.655  27.693    11.171  143.504 31.610  147.408 32.285  -3.904007      45.18327 
1 1 1 0   -19 17 o 606.443 26.711  450.419   39.011  457.459   53.653  442.523   56.824  607.307 36.766  595.947 39.722  11.36017       54.12562 
1 1 1 0   -19 18 o 103.512 37.217  11.344    11.853  11.344    11.853  0.0000    0.0000  103.512 37.217  ?       ?       0.000000       37.21713 
1 1 1 0   -19 19 f 357.217 18.564  155.546   15.955  230.748   25.219  105.359   20.602  433.937 24.168  291.349 29.705  142.5886       38.29440 
1 1 1 0   -19 20 o 67.746  28.562  0.7293    7.9815  -6.4264   12.301  5.9327    10.489  72.397  32.773  87.535  34.231  -15.13853      47.39030 
1 1 1 0   -19 21 o 293.358 42.265  110.616   29.071  0.0000    0.0000  110.616   29.071  ?       ?       293.358 42.265  0.000000       42.26451 
1 1 1 0   -19 22 o 230.356 23.238  65.718    12.747  49.261    17.678  83.544    18.398  194.522 39.002  257.988 30.104  -63.46539      49.26865 
1 1 1 0   -19 23 o 260.030 26.153  84.309    16.195  90.003    21.039  76.028    25.372  266.149 33.483  239.324 45.576  26.82481       56.55341 
1 1 1 0   -19 24 o 157.473 35.178  32.491    13.036  32.491    13.036  0.0000    0.0000  157.473 35.178  ?       ?       0.000000       35.17815 
1 1 1 0   -19 25 o 312.250 21.931  120.772   16.428  125.587   19.684  109.722   29.820  316.850 25.960  286.572 44.548  30.27765       51.56010 
1 1 1 0   -19 26 o 50.849  24.697  -15.7090  9.5484  -12.3103  12.184  -21.1180  15.371  64.129  30.245  66.888  32.205  -2.759682      44.17990 
1 1 1 0   -19 27 o 280.275 43.056  106.959   28.203  0.0000    0.0000  106.959   28.203  ?       ?       280.275 43.056  0.000000       43.05580 
1 1 1 0   -19 28 o 151.832 43.282  32.373    16.636  33.536    35.634  32.049    18.812  158.182 62.712  150.422 46.818  7.760132       78.26100 
1 1 1 0   -19 29 o 65.603  28.483  -0.3498   8.3746  -7.1499   11.463  7.4356    12.265  66.563  30.695  92.053  36.695  -25.48928      47.84050 
1 1 1 0   -19 30 o 326.548 18.976  133.228   14.896  135.046   19.754  130.831   22.679  324.489 25.419  315.678 30.122  8.811584       39.41444 
1 1 1 0   -19 31 o 162.673 33.317  36.512    12.644  36.512    12.644  0.0000    0.0000  162.673 33.317  ?       ?       0.000000       33.31709 
1 1 1 0   -19 32 o 154.327 32.623  33.237    11.774  34.848    15.185  30.809    18.643  152.855 40.505  140.304 46.873  12.55055       61.94954 
1 1 1 0   -19 33 o 61.574  28.248  -4.5910   9.5353  -6.6390   14.237  -2.9250   12.841  73.473  33.997  74.048  33.506  -0.5750580     47.73310 
1 1 1 0   -19 34 o 222.909 31.389  69.532    16.425  52.698    43.306  72.360    17.751  150.966 65.158  225.220 33.680  -74.25398      73.34773 
1 1 1 0   -19 35 o 104.833 33.719  15.988    9.6867  29.546    13.488  1.5458    13.921  137.810 38.867  81.170  35.932  56.64003       52.93176 
1 1 1 0   -18 1  f 665.766 26.256  540.939   42.118  519.838   59.183  562.594   59.953  648.791 37.950  675.433 36.907  -26.64240      52.93682 
1 1 1 0   -18 2  o 312.853 15.375  118.804   11.577  120.404   16.025  117.058   16.745  314.176 21.252  309.554 22.561  4.622192       30.99423 
1 1 1 0   -18 3  o 153.107 19.017  28.860    6.8784  33.906    9.6723  23.696    9.7837  165.109 25.050  136.663 30.435  28.44534       39.41807 
1 1 1 0   -18 4  f 445.677 34.576  244.764   36.912  244.764   36.912  0.0000    0.0000  445.677 34.576  ?       ?       0.000000       34.57590 
1 1 1 0   -18 5  o 480.726 20.171  280.844   23.358  304.621   33.077  257.194   32.989  499.284 27.548  458.112 29.993  41.17255       40.72412 
1 1 1 0   -18 6  o 92.032  24.584  10.656    5.5658  15.381    7.5854  5.1446    8.1921  110.273 28.340  79.286  30.456  30.98658       41.60219 
1 1 1 0   -18 7  o 278.582 24.470  95.064    16.291  0.0000    0.0000  95.064    16.291  ?       ?       278.582 24.470  0.000000       24.47037 
1 1 1 0   -18 8  o 788.942 29.115  759.979   55.360  756.946   84.513  762.258   73.269  781.250 44.998  786.721 38.695  -5.470703      59.34739 
1 1 1 0   -18 9  o 146.120 20.871  26.424    7.1538  20.791    9.3640  34.319    11.087  127.987 30.700  165.468 28.799  -37.48042      42.09344 
1 1 1 0   -18 10 o 120.656 32.979  18.377    9.8789  18.377    9.8789  0.0000    0.0000  120.656 32.979  ?       ?       0.000000       32.97870 
1 1 1 0   -18 11 o 130.019 19.839  20.970    6.0306  15.683    8.3413  26.760    8.7290  111.508 30.232  146.197 25.667  -34.68867      39.65796 
1 1 1 0   -18 12 o 269.754 15.044  88.368    9.7589  70.244    13.438  108.590   14.195  239.238 23.573  298.525 19.808  -59.28781      30.78997 
1 1 1 0   -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -18 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -18 15 o 72.106  27.894  4.0925    6.9061  -0.5508   9.9537  8.4025    9.5898  73.108  31.392  91.529  33.396  -18.42175      45.83396 
1 1 1 0   -18 16 o 232.960 18.731  66.278    10.446  57.885    16.343  72.075    13.583  214.971 32.504  242.227 23.522  -27.25583      40.12217 
1 1 1 0   -18 17 f 401.350 26.808  197.525   25.827  197.525   25.827  0.0000    0.0000  401.350 26.808  ?       ?       0.000000       26.80779 
1 1 1 0   -18 18 o 292.744 18.300  104.439   12.869  124.978   16.843  75.640    19.945  319.720 21.955  245.570 34.600  74.14912       40.97755 
1 1 1 0   -18 19 o 256.141 19.213  80.174    11.795  65.440    14.523  108.719   20.214  229.855 26.665  296.571 28.586  -66.71588      39.09230 
1 1 1 0   -18 20 o 223.029 26.013  61.651    13.744  0.0000    0.0000  61.651    13.744  ?       ?       223.029 26.013  0.000000       26.01342 
1 1 1 0   -18 21 o 189.441 26.032  44.764    11.591  51.260    16.372  38.236    16.413  200.614 35.079  171.580 40.312  29.03392       53.43787 
1 1 1 0   -18 22 o 172.895 22.968  37.189    9.3502  35.355    14.628  38.456    12.158  165.054 37.558  174.164 29.998  -9.110550      48.06723 
1 1 1 0   -18 23 o 276.221 26.110  94.774    17.205  72.728    22.315  127.090   27.018  236.831 40.482  316.559 35.990  -79.72771      54.16686 
1 1 1 0   -18 24 o 97.036  38.615  7.0203    13.559  7.0203    13.559  0.0000    0.0000  97.036  38.615  ?       ?       0.000000       38.61512 
1 1 1 0   -18 25 o 75.784  31.806  1.6387    9.8274  8.1978    12.230  -10.3142  16.510  95.884  37.112  80.661  37.065  15.22356       52.45150 
1 1 1 0   -18 26 o 298.421 19.016  109.729   13.629  102.362   18.367  118.755   20.330  285.259 26.991  307.092 27.720  -21.83325      38.69027 
1 1 1 0   -18 27 o 255.330 40.602  87.304    24.191  0.0000    0.0000  87.304    24.191  ?       ?       255.330 40.602  0.000000       40.60189 
1 1 1 0   -18 28 o 220.999 22.997  61.517    12.090  56.444    14.888  71.343    20.720  208.381 30.496  230.167 38.657  -21.78571      49.23796 
1 1 1 0   -18 29 o 270.507 19.583  91.198    12.702  104.922   17.351  75.345    18.647  287.340 25.268  238.798 33.245  48.54239       41.75761 
1 1 1 0   -18 30 o 92.869  34.786  9.5779    10.525  9.5779    10.525  0.0000    0.0000  92.869  34.786  ?       ?       0.000000       34.78553 
1 1 1 0   -18 31 o 270.660 22.874  93.420    14.807  106.845   18.016  65.476    25.992  287.187 26.275  203.818 52.501  83.36920       58.70917 
1 1 1 0   -18 32 o 279.422 23.166  100.447   15.487  103.224   18.911  94.790    26.986  279.008 28.473  250.093 46.404  28.91441       54.44293 
1 1 1 0   -18 33 o 114.547 41.196  18.730    14.524  0.0000    0.0000  18.730    14.524  ?       ?       114.547 41.196  0.000000       41.19551 
1 1 1 0   -18 34 o 114.349 34.166  18.975    10.154  19.134    15.336  18.852    13.550  114.141 42.135  113.168 39.886  0.9737167      58.01891 
1 1 1 0   -18 35 o 325.650 23.455  139.670   18.317  141.389   27.527  138.303   24.538  308.443 37.752  311.661 33.118  -3.217987      50.21997 
1 1 1 0   -17 1  o 629.312 31.819  485.040   48.185  490.879   67.805  479.083   68.489  628.637 44.974  620.583 46.041  8.053467       64.36169 
1 1 1 0   -17 2  o 53.260  21.815  1.1548    4.4680  0.4278    6.6183  1.7636    6.0563  61.625  25.996  62.474  25.470  -0.8487396     36.39440 
1 1 1 0   -17 3  o 888.506 49.985  982.099   106.789 982.099   106.789 0.0000    0.0000  888.506 49.985  ?       ?       0.000000       49.98536 
1 1 1 0   -17 4  o 93.698  24.439  11.058    5.5851  19.339    7.9640  3.0449    7.8345  123.688 27.393  72.824  29.227  50.86356       40.05740 
1 1 1 0   -17 5  o 439.341 18.914  234.307   20.015  243.444   28.352  225.229   28.259  446.676 26.409  429.401 27.402  17.27509       38.05676 
1 1 1 0   -17 6  o 52.726  23.943  -3.9924   6.6270  0.0000    0.0000  -3.9924   6.6270  ?       ?       52.726  23.943  0.000000       23.94255 
1 1 1 0   -17 7  o 520.505 21.896  329.242   27.454  309.904   38.063  350.213   39.637  503.142 31.493  535.135 30.810  -31.99246      44.05760 
1 1 1 0   -17 8  o 1275.69 55.129  2030.12   169.385 1934.94   268.942 2092.70   218.072 1210.30 92.749  1281.98 70.734  -71.68262      116.6429 
1 1 1 0   -17 9  o 326.732 19.948  129.880   15.660  126.438   18.313  139.246   30.211  321.829 23.737  335.053 38.020  -13.22357      44.82111 
1 1 1 0   -17 10 o 822.177 46.524  837.355   91.969  837.355   91.969  0.0000    0.0000  822.177 46.524  ?       ?       0.000000       46.52362 
1 1 1 0   -17 11 o 1111.36 37.928  1516.21   101.615 1243.46   154.898 1722.27   134.633 990.229 65.155  1179.10 47.392  -188.8749      80.56812 
1 1 1 0   -17 12 o 119.838 22.091  17.978    6.1559  16.942    8.2246  19.296    9.2827  115.697 29.392  123.386 31.160  -7.689674      42.83482 
1 1 1 0   -17 13 o 613.943 36.607  463.748   54.012  0.0000    0.0000  463.748   54.012  ?       ?       613.943 36.607  0.000000       36.60676 
1 1 1 0   -17 14 o 381.051 18.710  176.453   17.160  167.130   20.501  198.271   31.361  370.171 23.054  401.362 32.646  -31.19073      39.96562 
1 1 1 0   -17 15 o 166.887 19.224  34.223    7.6043  26.248    9.3801  49.515    12.988  144.332 27.929  199.688 27.685  -55.35535      39.32516 
1 1 1 0   -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -17 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -17 18 f 725.599 32.982  647.613   57.625  659.726   91.383  639.616   74.248  722.031 52.789  716.389 43.129  5.641541       68.16721 
1 1 1 0   -17 19 o 593.912 46.779  443.798   66.533  0.0000    0.0000  443.798   66.533  ?       ?       593.912 46.779  0.000000       46.77934 
1 1 1 0   -17 20 o 452.683 18.179  249.248   19.827  230.540   27.077  270.876   29.114  433.608 25.985  470.197 25.745  -36.58929      36.57894 
1 1 1 0   -17 21 o 232.577 18.717  66.171    10.421  69.894    15.184  62.856    14.327  237.443 26.965  225.031 26.905  12.41193       38.09176 
1 1 1 0   -17 22 o 368.820 21.956  166.568   19.462  165.249   25.890  168.280   29.510  365.245 29.615  367.255 33.656  -2.010345      44.83067 
1 1 1 0   -17 23 o 438.860 37.327  242.588   39.173  242.588   39.173  0.0000    0.0000  438.860 37.327  ?       ?       0.000000       37.32661 
1 1 1 0   -17 24 o 315.368 23.957  122.870   18.104  114.635   22.974  136.364   29.407  301.846 32.014  326.940 37.961  -25.09378      49.65819 
1 1 1 0   -17 25 o 174.252 22.718  37.930    9.3297  37.763    12.749  38.123    13.689  171.209 32.022  171.350 34.289  -0.1408691     46.91607 
1 1 1 0   -17 26 f 153.881 36.425  31.295    13.320  0.0000    0.0000  31.295    13.320  ?       ?       153.881 36.425  0.000000       36.42451 
1 1 1 0   -17 27 f 78.403  30.914  4.8260    8.6155  8.8517    10.939  -1.7501   13.981  93.828  35.395  82.884  36.376  10.94430       50.75460 
1 1 1 0   -17 28 o 101.993 30.794  13.458    8.2168  12.856    10.956  14.232    12.422  103.064 35.899  108.388 38.190  -5.324104      52.41404 
1 1 1 0   -17 29 o 98.900  36.088  11.247    11.198  11.247    11.198  0.0000    0.0000  98.900  36.088  ?       ?       0.000000       36.08760 
1 1 1 0   -17 30 o 98.661  35.653  11.603    10.894  9.7502    14.956  13.697    15.900  101.650 40.522  110.363 42.421  -8.712379      58.66488 
1 1 1 0   -17 31 f 433.937 28.073  244.312   29.252  241.228   36.959  249.483   47.861  421.015 36.728  410.658 49.257  10.35745       61.44285 
1 1 1 0   -17 32 o 55.383  27.578  -32.9701  14.618  0.0000    0.0000  -32.9701  14.618  ?       ?       55.383  27.578  0.000000       27.57773 
1 1 1 0   -17 33 o 74.864  30.983  3.7755    9.1366  -8.1506   13.672  13.399    12.281  70.666  32.909  101.668 37.674  -31.00198      50.02324 
1 1 1 0   -17 34 o 124.813 32.162  22.214    9.7516  18.415    14.025  25.769    13.568  112.749 40.490  130.289 39.620  -17.53968      56.64934 
1 1 1 0   -17 35 o 52.155  25.513  -17.1069  10.714  -17.1069  10.714  0.0000    0.0000  52.155  25.513  ?       ?       0.000000       25.51317 
1 1 1 0   -16 1  o 104.547 14.222  13.463    3.4966  23.045    5.7017  7.6872    4.4267  136.829 17.672  78.614  22.299  58.21479       28.45262 
1 1 1 0   -16 2  o 289.437 26.159  102.630   18.082  102.630   18.082  0.0000    0.0000  289.437 26.159  ?       ?       0.000000       26.15943 
1 1 1 0   -16 3  o 111.777 20.828  15.631    5.4138  16.375    7.6478  14.883    7.6648  113.796 28.025  108.673 28.768  5.122375       40.16221 
1 1 1 0   -16 4  o 351.069 15.002  149.380   12.686  145.631   16.433  154.910   19.958  346.111 19.748  356.520 23.315  -10.40973      30.55486 
1 1 1 0   -16 5  f 820.276 46.319  832.183   91.356  0.0000    0.0000  832.183   91.356  ?       ?       820.276 46.319  0.000000       46.31943 
1 1 1 0   -16 6  o 121.358 18.419  18.240    5.2273  19.682    7.0305  16.458    7.8168  125.239 24.127  114.078 28.473  11.16092       37.32116 
1 1 1 0   -16 7  o 746.296 33.447  681.305   60.109  681.101   95.371  681.440   77.422  738.514 53.861  743.060 43.346  -4.546204      69.13656 
1 1 1 0   -16 8  o 144.635 17.139  25.680    5.8683  37.672    8.7766  15.983    7.8919  174.995 21.206  112.474 28.907  62.52090       35.85163 
1 1 1 0   -16 9  o 369.035 23.453  165.976   20.787  165.976   20.787  0.0000    0.0000  369.035 23.453  ?       ?       0.000000       23.45300 
1 1 1 0   -16 10 o 130.409 20.830  21.128    6.3377  19.632    9.2287  22.462    8.7187  124.492 30.861  133.426 27.962  -8.934212      41.64488 
1 1 1 0   -16 11 f 223.481 16.493  60.782    8.8358  46.258    12.000  77.979    13.058  193.323 26.400  252.651 21.615  -59.32829      34.12054 
1 1 1 0   -16 12 o 564.392 33.172  390.180   45.000  0.0000    0.0000  390.180   45.000  ?       ?       564.392 33.172  0.000000       33.17185 
1 1 1 0   -16 13 o 144.888 20.326  25.942    6.9148  30.208    8.8113  19.104    11.157  155.905 24.194  123.561 35.515  32.34396       42.97299 
1 1 1 0   -16 14 o 201.815 20.917  49.925    10.044  51.590    13.668  47.970    14.809  203.892 28.547  195.692 32.485  8.200485       43.24559 
1 1 1 0   -16 15 o 743.837 42.517  684.155   76.033  684.155   76.033  0.0000    0.0000  743.837 42.517  ?       ?       0.000000       42.51660 
1 1 1 0   -16 16 o 679.260 21.295  560.672   34.879  590.822   44.898  514.785   55.390  695.977 26.771  646.974 35.599  49.00330       44.54178 
1 1 1 0   -16 17 o 318.765 18.825  123.669   14.423  130.301   19.343  115.364   21.645  326.283 24.740  305.939 29.678  20.34451       38.63715 
1 1 1 0   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -16 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -16 20 o 2051.07 81.401  5649.19   402.279 5545.98   530.598 5788.72   616.927 1941.68 113.687 1918.51 134.039 23.17273       175.7593 
1 1 1 0   -16 21 o 874.965 33.261  944.224   70.131  945.594   106.053 943.159   93.491  863.244 51.116  867.006 44.817  -3.761902      67.98115 
1 1 1 0   -16 22 o 848.280 64.696  947.241   131.495 947.241   131.495 0.0000    0.0000  848.280 64.696  ?       ?       0.000000       64.69643 
1 1 1 0   -16 23 o 529.421 25.559  344.315   32.572  300.897   45.743  388.976   46.392  489.150 39.059  558.859 34.553  -69.70901      52.14903 
1 1 1 0   -16 24 f 142.308 26.610  25.692    8.8063  17.884    10.633  42.746    15.715  118.563 34.845  181.708 37.079  -63.14473      50.88274 
1 1 1 0   -16 25 o 163.355 34.416  34.623    13.144  0.0000    0.0000  34.623    13.144  ?       ?       163.355 34.416  0.000000       34.41604 
1 1 1 0   -16 26 o 106.050 31.943  14.298    8.8492  11.476    11.346  18.680    14.140  101.544 36.424  122.548 40.818  -21.00349      54.70652 
1 1 1 0   -16 27 o 258.496 21.032  82.805    13.012  83.765    15.794  80.777    22.958  258.395 25.656  247.411 39.783  10.98317       47.33868 
1 1 1 0   -16 28 o 141.253 41.958  27.056    15.349  27.056    15.349  0.0000    0.0000  141.253 41.958  ?       ?       0.000000       41.95791 
1 1 1 0   -16 29 o 83.797  32.577  6.3613    9.4554  15.348    14.192  -0.8117   12.679  112.693 40.697  79.611  34.798  33.08162       53.54577 
1 1 1 0   -16 30 o 147.512 32.708  29.280    11.343  28.701    15.287  29.990    16.919  142.989 41.715  145.438 44.245  -2.449600      60.80944 
1 1 1 0   -16 31 o 267.901 43.066  101.794   26.910  0.0000    0.0000  101.794   26.910  ?       ?       267.901 43.066  0.000000       43.06622 
1 1 1 0   -16 32 o 71.348  30.721  0.8982    9.5827  -12.3070  13.298  15.165    13.821  66.187  31.329  108.695 40.022  -42.50753      50.82571 
1 1 1 0   -16 33 o 45.806  22.530  -16.5326  8.7166  -23.9184  12.224  -8.8913   12.433  53.042  26.201  66.341  31.055  -13.29910      40.63096 
1 1 1 0   -16 34 o 137.943 37.111  28.156    12.628  28.156    12.628  0.0000    0.0000  137.943 37.111  ?       ?       0.000000       37.11110 
1 1 1 0   -16 35 o 217.302 22.378  61.867    11.573  70.889    16.107  52.240    16.638  225.766 30.317  186.270 38.279  39.49600       48.82988 
1 1 1 0   -16 36 o 55.968  25.485  -2.9758   7.5729  -1.9508   9.4239  -4.8443   12.723  64.161  28.898  70.074  32.323  -5.912857      43.35735 
1 1 1 0   -15 1  o 921.440 65.748  1074.33   145.301 1074.33   145.301 0.0000    0.0000  921.440 65.748  ?       ?       0.000000       65.74838 
1 1 1 0   -15 2  o 198.303 11.010  47.675    5.2502  48.202    7.5866  47.191    7.2730  198.933 15.930  196.878 15.425  2.055023       22.17371 
1 1 1 0   -15 3  o 1137.99 44.688  1599.63   122.537 1555.57   173.048 1643.95   173.540 1108.29 64.959  1140.81 63.257  -32.51050      90.67088 
1 1 1 0   -15 4  o 161.566 16.338  31.925    6.2854  0.0000    0.0000  31.925    6.2854  ?       ?       161.566 16.338  0.000000       16.33828 
1 1 1 0   -15 5  f 605.917 24.046  446.862   35.105  462.288   49.562  431.330   49.730  613.928 33.566  592.566 34.917  21.36133       48.43419 
1 1 1 0   -15 6  o 1090.45 39.404  1463.77   103.566 1474.78   158.471 1455.56   136.828 1080.06 61.023  1079.20 52.676  0.8684082      80.61307 
1 1 1 0   -15 7  o 600.490 35.565  443.376   51.329  451.079   88.642  439.489   62.958  594.565 62.696  594.927 44.148  -0.3613281     76.68018 
1 1 1 0   -15 8  o 73.559  26.841  5.3427    6.1950  5.3427    6.1950  0.0000    0.0000  73.559  26.841  ?       ?       0.000000       26.84114 
1 1 1 0   -15 9  o 126.559 22.415  20.020    6.5982  19.613    8.9205  20.512    9.8045  124.351 30.051  127.140 31.977  -2.788475      43.88179 
1 1 1 0   -15 10 f 105.388 19.848  13.905    4.8647  14.354    6.0161  13.058    8.2686  106.611 23.959  102.918 30.850  3.693085       39.06100 
1 1 1 0   -15 11 o 554.720 33.082  377.258   44.103  0.0000    0.0000  377.258   44.103  ?       ?       554.720 33.082  0.000000       33.08191 
1 1 1 0   -15 12 o 1224.58 62.205  1889.56   183.303 1862.34   258.613 1917.05   259.850 1188.01 90.857  1206.52 89.854  -18.50671      127.7837 
1 1 1 0   -15 13 o 882.422 32.127  951.393   68.328  938.646   104.269 960.987   90.456  869.148 49.901  882.879 42.564  -13.73041      65.58799 
1 1 1 0   -15 14 o 222.912 17.771  60.557    9.4846  51.703    14.214  67.664    12.734  203.941 29.744  235.047 22.724  -31.10602      37.43071 
1 1 1 0   -15 15 o 105.635 34.136  13.252    9.9201  13.252    9.9201  0.0000    0.0000  105.635 34.136  ?       ?       0.000000       34.13576 
1 1 1 0   -15 16 o 331.615 16.247  133.461   12.967  176.847   19.196  97.048    17.587  381.238 20.937  281.254 26.201  99.98468       33.53910 
1 1 1 0   -15 17 o 321.391 21.303  125.922   16.436  127.201   23.783  124.752   22.740  321.276 31.049  318.370 29.936  2.905487       43.13053 
1 1 1 0   -15 18 o 130.847 37.108  21.600    12.260  0.0000    0.0000  21.600    12.260  ?       ?       130.847 37.108  0.000000       37.10815 
1 1 1 0   -15 19 o 565.822 22.325  389.873   30.437  364.991   39.853  424.699   47.148  545.394 30.387  587.482 33.380  -42.08746      45.13972 
1 1 1 0   -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -15 22 o 643.555 30.184  509.659   46.766  476.278   73.774  532.086   60.468  611.765 50.397  653.740 38.483  -41.97546      63.40933 
1 1 1 0   -15 23 o 210.625 20.236  54.506    10.164  53.757    12.176  56.229    18.458  208.268 24.696  209.675 37.857  -1.406845      45.19968 
1 1 1 0   -15 24 f 451.047 28.004  251.358   30.345  0.0000    0.0000  251.358   30.345  ?       ?       451.047 28.004  0.000000       28.00442 
1 1 1 0   -15 25 o 150.115 24.114  28.339    8.4435  16.278    11.667  41.605    12.236  114.801 37.012  181.286 28.928  -66.48462      46.97587 
1 1 1 0   -15 26 o 151.489 29.656  29.488    10.458  26.101    14.353  33.320    15.268  140.967 40.209  158.637 39.906  -17.66997      56.65055 
1 1 1 0   -15 27 o 106.367 33.350  14.289    9.5275  16.252    12.935  11.962    14.087  115.157 39.046  107.294 40.231  7.862999       56.06357 
1 1 1 0   -15 28 o 171.419 37.522  39.289    15.096  39.289    15.096  0.0000    0.0000  171.419 37.522  ?       ?       0.000000       37.52195 
1 1 1 0   -15 29 o 148.503 32.764  29.341    11.431  32.711    15.300  25.083    17.198  154.148 40.569  136.312 45.003  17.83661       60.58963 
1 1 1 0   -15 30 o 118.842 33.211  18.964    9.8955  15.444    12.571  24.701    16.046  110.541 38.456  133.976 43.424  -23.43485      58.00458 
1 1 1 0   -15 31 o 303.923 42.689  129.609   30.461  0.0000    0.0000  129.609   30.461  ?       ?       303.923 42.689  0.000000       42.68941 
1 1 1 0   -15 32 o 194.230 22.146  48.226    10.199  41.513    12.033  65.357    19.223  176.469 29.268  215.822 38.295  -39.35344      48.19868 
1 1 1 0   -15 33 o 254.209 19.167  81.692    11.676  84.023    15.134  78.263    18.354  253.908 25.013  239.033 32.658  14.87476       41.13600 
1 1 1 0   -15 34 o 78.409  32.818  4.0275    10.419  4.0275    10.419  0.0000    0.0000  78.409  32.818  ?       ?       0.000000       32.81829 
1 1 1 0   -15 35 o 245.643 21.881  78.547    12.841  70.587    18.459  86.011    17.874  220.063 35.986  249.193 30.335  -29.12999      47.06603 
1 1 1 0   -15 36 o 129.743 41.193  27.009    14.493  0.0000    0.0000  27.009    14.493  ?       ?       129.743 41.193  0.000000       41.19285 
1 1 1 0   -14 1  o 59.312  20.643  3.8080    3.6224  1.8583    5.3473  5.4615    4.9246  59.580  24.064  70.187  24.086  -10.60685      34.04684 
1 1 1 0   -14 2  o 456.312 19.211  253.023   21.117  262.224   29.726  243.650   30.004  463.140 26.698  446.097 28.000  17.04291       38.68877 
1 1 1 0   -14 3  o 389.891 24.321  185.749   22.779  0.0000    0.0000  185.749   22.779  ?       ?       389.891 24.321  0.000000       24.32068 
1 1 1 0   -14 4  o 236.536 11.381  67.825    6.4802  71.828    9.3373  64.105    9.0008  242.945 16.009  229.410 16.359  13.53525       22.88866 
1 1 1 0   -14 5  o 1259.81 50.031  1993.41   151.867 2007.80   214.535 1978.95   215.012 1238.91 72.037  1228.96 72.794  9.951172       102.4122 
1 1 1 0   -14 6  o 282.378 13.263  96.732    9.0164  82.332    13.725  107.665   11.959  259.230 22.142  297.526 16.716  -38.29575      27.74364 
1 1 1 0   -14 7  o 388.410 23.662  184.395   22.083  184.395   22.083  0.0000    0.0000  388.410 23.662  ?       ?       0.000000       23.66157 
1 1 1 0   -14 8  o 408.726 23.720  204.101   23.306  217.904   32.388  189.279   33.563  420.308 32.162  390.481 36.007  29.82742       48.27972 
1 1 1 0   -14 9  o 817.143 29.860  817.975   58.809  620.772   82.654  1020.16   83.692  702.892 49.014  908.521 38.242  -205.6290      62.16803 
1 1 1 0   -14 10 o 266.476 23.694  87.075    15.084  0.0000    0.0000  87.075    15.084  ?       ?       266.476 23.694  0.000000       23.69405 
1 1 1 0   -14 11 o 407.693 17.955  201.900   17.629  193.181   24.607  211.093   25.268  397.445 25.785  415.632 25.301  -18.18683      36.12449 
1 1 1 0   -14 12 o 297.604 15.122  107.494   10.829  124.004   16.833  95.837    14.145  318.796 22.006  280.209 21.063  38.58664       30.46187 
1 1 1 0   -14 13 o 198.330 14.386  47.846    6.8412  41.748    8.9431  56.448    10.622  184.407 20.430  214.720 20.749  -30.31320      29.11865 
1 1 1 0   -14 14 o 358.274 20.467  156.161   17.629  156.161   17.629  0.0000    0.0000  358.274 20.467  ?       ?       0.000000       20.46684 
1 1 1 0   -14 15 o 418.822 20.750  213.232   20.915  252.750   26.722  150.732   33.605  455.498 24.388  348.046 40.765  107.4520       47.50362 
1 1 1 0   -14 16 o 431.404 17.350  225.741   18.033  210.610   24.884  242.477   26.170  415.590 24.915  446.116 24.391  -30.52563      34.86673 
1 1 1 0   -14 17 o 76.901  31.166  3.0113    9.0043  0.0000    0.0000  3.0113    9.0043  ?       ?       76.901  31.166  0.000000       31.16577 
1 1 1 0   -14 18 o 288.590 18.239  101.344   12.643  89.416    20.105  109.145   16.260  268.738 31.591  298.902 22.702  -30.16373      38.90196 
1 1 1 0   -14 19 o 339.127 17.477  139.770   14.260  135.380   17.679  147.949   24.128  333.063 22.111  346.923 29.075  -13.86038      36.52765 
1 1 1 0   -14 20 o 72.487  32.405  -4.7717   11.609  -4.7717   11.609  0.0000    0.0000  72.487  32.405  ?       ?       0.000000       32.40548 
1 1 1 0   -14 21 o 524.078 30.198  337.510   38.046  308.767   52.336  369.723   55.406  496.200 44.149  543.996 42.525  -47.79608      61.29846 
1 1 1 0   -14 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -14 24 o 87.602  31.159  8.2430    8.2853  12.461    12.902  5.2831    10.809  107.801 38.820  87.024  34.527  20.77708       51.95245 
1 1 1 0   -14 25 f 93.713  32.671  9.8748    9.0754  16.355    12.759  3.2391    12.911  116.433 38.774  88.881  36.812  27.55158       53.46560 
1 1 1 0   -14 26 o 311.430 21.467  119.443   16.042  110.081   24.763  126.213   21.058  293.857 35.632  318.130 27.693  -24.27377      45.12801 
1 1 1 0   -14 27 o 136.384 33.306  24.341    10.870  24.341    10.870  0.0000    0.0000  136.384 33.306  ?       ?       0.000000       33.30619 
1 1 1 0   -14 28 o 311.185 20.765  119.827   15.511  115.949   18.299  129.725   29.233  304.367 25.126  314.344 39.382  -9.977509      46.71507 
1 1 1 0   -14 29 o 140.296 30.936  25.964    10.196  10.230    12.744  53.954    16.997  99.957  38.088  201.321 36.306  -101.3641      52.61938 
1 1 1 0   -14 30 o 322.350 44.153  143.694   33.459  0.0000    0.0000  143.694   33.459  ?       ?       322.350 44.153  0.000000       44.15319 
1 1 1 0   -14 31 o 343.496 26.173  150.954   21.541  132.157   28.121  177.649   33.511  311.696 38.165  360.835 39.091  -49.13852      54.63221 
1 1 1 0   -14 32 o 83.506  31.136  7.6945    8.4132  18.887    10.721  -10.2480  13.574  116.975 35.142  69.337  32.454  47.63825       47.83565 
1 1 1 0   -14 33 o 80.195  32.791  4.9558    10.074  4.9558    10.074  0.0000    0.0000  80.195  32.791  ?       ?       0.000000       32.79105 
1 1 1 0   -14 34 o 77.065  29.643  6.2760    7.7678  10.765    9.7619  -1.4722   12.825  92.218  33.687  76.015  34.016  16.20290       47.87381 
1 1 1 0   -14 35 o 108.673 32.012  16.911    8.9653  29.929    11.651  -1.9866   14.038  143.321 34.158  77.557  35.069  65.76344       48.95542 
1 1 1 0   -14 36 o 137.310 39.794  29.761    13.953  38.531    42.301  28.691    14.780  136.285 61.318  133.465 41.491  2.820602       74.03641 
1 1 1 0   -13 1  o 527.389 17.936  337.956   22.803  325.641   32.126  350.460   32.372  515.852 25.879  535.404 25.114  -19.55182      36.06151 
1 1 1 0   -13 2  o 147.221 18.604  26.741    6.4649  31.036    10.874  24.393    8.0402  156.563 29.858  139.339 24.810  17.22417       38.82051 
1 1 1 0   -13 3  o 154.972 17.324  29.517    6.3710  0.0000    0.0000  29.517    6.3710  ?       ?       154.972 17.324  0.000000       17.32439 
1 1 1 0   -13 4  o 627.559 23.111  481.200   34.954  465.728   45.835  502.705   54.037  614.422 31.000  636.394 35.310  -21.97272      46.98670 
1 1 1 0   -13 5  o 405.596 16.273  199.994   15.902  204.739   20.590  192.980   25.035  409.456 20.898  396.143 26.326  13.31223       33.61197 
1 1 1 0   -13 6  o 366.093 23.638  164.343   20.781  164.343   20.781  0.0000    0.0000  366.093 23.638  ?       ?       0.000000       23.63814 
1 1 1 0   -13 7  o 696.851 25.814  595.150   43.354  595.826   66.425  594.648   57.223  690.006 40.047  692.570 34.330  -2.564270      52.74772 
1 1 1 0   -13 8  o 269.611 13.175  88.266    8.5499  82.819    12.365  93.258    11.836  260.145 19.837  276.486 17.826  -16.34073      26.66959 
1 1 1 0   -13 9  o 640.816 46.976  519.796   72.171  0.0000    0.0000  519.796   72.171  ?       ?       640.816 46.976  0.000000       46.97581 
1 1 1 0   -13 10 o 51.600  21.596  0.5528    4.5111  0.3620    6.0947  0.7840    6.7088  58.942  24.910  62.700  26.295  -3.758114      36.22041 
1 1 1 0   -13 11 o 362.344 18.044  159.764   15.735  154.468   18.744  172.402   28.955  355.588 21.941  373.211 32.458  -17.62241      39.17797 
1 1 1 0   -13 12 o 276.823 21.700  93.742    14.387  112.299   21.895  79.643    19.085  301.350 30.516  252.940 31.966  48.41000       44.19307 
1 1 1 0   -13 13 o 581.255 33.767  415.690   47.180  415.690   47.180  0.0000    0.0000  581.255 33.767  ?       ?       0.000000       33.76654 
1 1 1 0   -13 14 o 83.343  23.588  8.6613    4.9591  7.2036    9.0623  9.2844    5.9249  87.158  32.350  86.938  26.127  0.2198105      41.58256 
1 1 1 0   -13 15 o 220.515 14.870  59.113    7.8704  46.799    10.788  73.124    11.508  194.916 23.392  244.807 19.635  -49.89043      30.54057 
1 1 1 0   -13 16 o 788.253 46.141  769.808   87.424  0.0000    0.0000  769.808   87.424  ?       ?       788.253 46.141  0.000000       46.14126 
1 1 1 0   -13 17 o 554.538 26.326  374.803   35.144  358.502   44.504  401.809   57.283  540.503 34.282  570.113 41.911  -29.60919      54.14632 
1 1 1 0   -13 18 o 373.538 18.228  169.471   16.389  161.388   20.403  184.171   27.514  363.771 23.356  387.553 29.631  -23.78223      37.72866 
1 1 1 0   -13 19 f 225.251 31.612  63.182    16.719  63.182    16.719  0.0000    0.0000  225.251 31.612  ?       ?       0.000000       31.61238 
1 1 1 0   -13 20 o 1102.63 87.006  1631.55   229.736 1631.55   229.736 0.0000    0.0000  1102.63 87.006  ?       ?       0.000000       87.00613 
1 1 1 0   -13 21 o 518.779 20.945  327.608   26.179  296.739   35.685  363.583   38.523  491.445 30.223  544.408 29.419  -52.96295      42.17718 
1 1 1 0   -13 22 o 911.768 49.662  1048.28   108.904 1072.56   211.503 1039.52   127.039 864.429 103.395 900.323 58.768  -35.89429      118.9288 
1 1 1 0   -13 23 o 459.218 31.461  260.495   34.669  0.0000    0.0000  260.495   34.669  ?       ?       459.218 31.461  0.000000       31.46084 
1 1 1 0   -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -13 25 o 134.459 27.427  23.025    8.6011  33.787    11.113  6.9459    13.584  163.156 29.289  97.581  38.709  65.57436       48.54070 
1 1 1 0   -13 26 o 117.829 38.219  17.193    12.429  17.193    12.429  0.0000    0.0000  117.829 38.219  ?       ?       0.000000       38.21944 
1 1 1 0   -13 27 o 234.790 24.838  68.822    13.866  51.228    17.507  98.436    22.713  197.698 38.060  277.376 34.673  -79.67789      51.48602 
1 1 1 0   -13 28 o 70.205  29.644  1.0744    8.6188  9.4333    10.456  -16.6435  15.223  94.404  34.801  70.348  33.364  24.05648       48.21072 
1 1 1 0   -13 29 o 61.665  30.069  -24.4615  14.540  0.0000    0.0000  -24.4615  14.540  ?       ?       61.665  30.069  0.000000       30.06856 
1 1 1 0   -13 30 o 193.993 19.744  47.052    9.1181  39.364    11.507  60.026    14.948  174.076 28.355  215.147 29.559  -41.07065      40.96049 
1 1 1 0   -13 31 f 145.566 23.468  27.255    7.9671  16.343    9.6790  50.185    14.030  110.553 33.431  194.947 30.835  -84.39372      45.48007 
1 1 1 0   -13 32 o 336.860 40.269  158.610   32.101  158.610   32.101  0.0000    0.0000  336.860 40.269  ?       ?       0.000000       40.26854 
1 1 1 0   -13 33 o 91.498  30.355  10.942    7.8217  6.1229    10.016  18.476    12.523  82.617  33.084  114.831 38.417  -32.21384      50.69928 
1 1 1 0   -13 34 o 70.166  28.227  4.0370    7.3258  2.4415    9.0972  6.9804    12.356  71.871  30.406  88.350  36.242  -16.47897      47.30786 
1 1 1 0   -13 35 o 102.746 39.127  14.168    13.443  0.0000    0.0000  14.168    13.443  ?       ?       102.746 39.127  0.000000       39.12656 
1 1 1 0   -13 36 o 72.203  28.391  5.2881    7.2494  5.9744    8.8661  3.9038    12.592  77.566  31.105  81.670  35.191  -4.103668      46.96746 
1 1 1 0   -12 1  o 536.931 27.483  354.770   35.508  330.847   49.953  379.202   50.482  512.669 40.693  550.343 38.233  -37.67450      55.83591 
1 1 1 0   -12 2  o 376.732 31.407  176.374   28.306  0.0000    0.0000  176.374   28.306  ?       ?       376.732 31.407  0.000000       31.40743 
1 1 1 0   -12 3  o 228.783 12.398  63.598    6.8222  68.307    10.080  59.618    9.2672  236.337 17.797  220.749 17.533  15.58806       24.98267 
1 1 1 0   -12 4  o 354.715 20.727  153.967   17.673  163.759   24.701  143.698   25.296  363.764 28.351  339.725 31.189  24.03891       42.14904 
1 1 1 0   -12 5  o 258.906 18.059  81.947    11.217  81.947    11.217  0.0000    0.0000  258.906 18.059  ?       ?       0.000000       18.05917 
1 1 1 0   -12 6  o 705.554 27.607  613.011   46.934  605.419   66.033  620.763   66.720  694.003 39.575  702.834 39.480  -8.830872      55.90044 
1 1 1 0   -12 7  o 390.204 18.937  185.828   17.787  171.337   22.212  211.730   29.696  373.172 24.795  413.290 29.966  -40.11871      38.89381 
1 1 1 0   -12 8  o 456.730 37.132  261.723   40.591  0.0000    0.0000  261.723   40.591  ?       ?       456.730 37.132  0.000000       37.13205 
1 1 1 0   -12 9  o 646.534 28.788  515.479   44.823  494.818   104.168 520.173   49.655  600.216 73.412  647.957 31.839  -47.74103      80.01960 
1 1 1 0   -12 10 o 205.198 15.132  51.367    7.4434  44.603    9.5695  61.729    11.843  190.103 21.212  223.810 22.212  -33.70715      30.71309 
1 1 1 0   -12 11 o 390.241 17.252  185.353   16.213  182.050   22.697  188.796   23.169  385.125 24.538  392.209 24.592  -7.084045      34.74059 
1 1 1 0   -12 12 o 230.060 22.642  65.136    12.413  65.136    12.413  0.0000    0.0000  230.060 22.642  ?       ?       0.000000       22.64201 
1 1 1 0   -12 13 o 211.514 14.307  54.439    7.2630  69.178    9.1200  28.886    12.009  238.346 15.941  150.335 33.899  88.01024       37.45998 
1 1 1 0   -12 14 o 1177.12 52.976  1745.94   150.164 1688.84   192.501 1834.70   239.997 1139.69 70.305  1168.13 85.697  -28.44434      110.8455 
1 1 1 0   -12 15 o 421.780 29.613  218.225   29.963  0.0000    0.0000  218.225   29.963  ?       ?       421.780 29.613  0.000000       29.61314 
1 1 1 0   -12 16 o 910.740 42.104  1023.95   92.325  995.093   117.948 1069.60   148.354 890.792 55.115  915.156 67.624  -24.36407      87.23918 
1 1 1 0   -12 17 o 308.689 16.066  115.659   11.932  113.137   16.440  118.466   17.347  304.485 22.523  311.505 23.233  -7.019745      32.35853 
1 1 1 0   -12 18 o 87.606  27.345  9.2649    6.4126  -8.7563   10.014  21.790    8.3488  61.060  28.343  131.437 27.207  -70.37708      39.28820 
1 1 1 0   -12 19 o 211.885 22.228  55.101    11.202  55.101    11.202  0.0000    0.0000  211.885 22.228  ?       ?       0.000000       22.22848 
1 1 1 0   -12 20 o 204.829 18.259  51.268    8.9347  57.097    14.106  47.362    11.546  214.635 27.879  195.719 25.007  18.91693       37.45127 
1 1 1 0   -12 21 o 383.823 25.683  180.363   23.662  170.300   32.472  191.755   34.551  370.162 36.823  392.981 36.848  -22.81924      52.09320 
1 1 1 0   -12 22 o 409.295 29.130  206.020   28.596  0.0000    0.0000  206.020   28.596  ?       ?       409.295 29.130  0.000000       29.12992 
1 1 1 0   -12 23 o 115.862 31.280  17.048    8.9524  18.761    12.459  15.220    12.872  123.036 38.070  114.625 38.950  8.410728       54.46457 
1 1 1 0   -12 24 o 287.240 19.292  100.810   13.301  82.699    21.558  111.940   16.901  256.058 35.855  301.934 23.367  -45.87564      42.79712 
1 1 1 0   -12 25 o 288.409 29.710  103.608   20.391  103.608   20.391  0.0000    0.0000  288.409 29.710  ?       ?       0.000000       29.70954 
1 1 1 0   -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -12 27 o 135.060 30.673  23.637    9.7727  16.684    12.296  35.564    16.104  115.991 38.041  163.568 40.893  -47.57770      55.85107 
1 1 1 0   -12 28 o 679.971 44.277  608.894   72.290  0.0000    0.0000  608.894   72.290  ?       ?       679.971 44.277  0.000000       44.27702 
1 1 1 0   -12 29 o 277.779 21.188  95.941    14.102  90.932    21.189  99.924    18.895  264.495 33.965  280.396 28.299  -15.90100      44.20907 
1 1 1 0   -12 30 o 97.400  30.152  12.218    7.8145  4.7001    10.212  22.838    12.138  82.065  33.215  129.817 36.958  -47.75188      49.69098 
1 1 1 0   -12 31 o 126.872 29.500  21.463    8.8644  21.463    8.8644  0.0000    0.0000  126.872 29.500  ?       ?       0.000000       29.50031 
1 1 1 0   -12 32 o 237.061 17.441  70.052    9.9121  74.885    12.398  61.489    16.502  243.284 21.323  213.587 33.070  29.69652       39.34898 
1 1 1 0   -12 33 o 286.724 21.472  104.679   14.755  98.391    21.790  110.005   20.053  267.381 34.563  287.749 29.273  -20.36801      45.29329 
1 1 1 0   -12 34 o 84.319  35.385  4.9326    12.162  0.0000    0.0000  4.9326    12.162  ?       ?       84.319  35.385  0.000000       35.38525 
1 1 1 0   -12 35 o 395.638 24.174  205.402   22.980  176.094   35.646  226.245   30.061  335.347 45.177  405.148 30.968  -69.80054      54.77215 
1 1 1 0   -12 36 o 62.090  26.672  1.1004    7.1907  3.4541    8.8381  -3.5085   12.368  72.026  30.192  70.753  32.351  1.272934       44.25076 
1 1 1 0   -11 1  o 783.520 58.329  806.592   109.544 0.0000    0.0000  806.592   109.544 ?       ?       783.520 58.329  0.000000       58.32921 
1 1 1 0   -11 2  o 181.277 14.551  40.124    6.3146  41.660    8.6731  38.391    9.2118  183.860 19.854  175.952 22.177  7.908463       29.76551 
1 1 1 0   -11 3  o 172.102 11.846  36.042    4.8918  40.519    7.5233  32.762    6.4388  181.749 17.356  163.391 16.551  18.35858       23.98265 
1 1 1 0   -11 4  o 64.094  24.660  3.3657    5.3765  3.3657    5.3765  0.0000    0.0000  64.094  24.660  ?       ?       0.000000       24.65993 
1 1 1 0   -11 5  o 246.534 14.206  73.961    8.4192  69.335    13.996  76.584    10.539  236.682 24.865  250.362 17.548  -13.67975      30.43345 
1 1 1 0   -11 6  o 33.899  16.067  -4.2581   3.5192  -5.7915   4.6296  -2.1592   5.4163  38.539  18.313  49.755  22.196  -11.21568      28.77551 
1 1 1 0   -11 7  o 487.426 24.837  291.804   29.131  282.934   58.417  294.740   33.609  466.243 52.827  488.511 28.622  -22.26834      60.08249 
1 1 1 0   -11 8  o 264.455 19.626  85.679    12.441  0.0000    0.0000  85.679    12.441  ?       ?       264.455 19.626  0.000000       19.62568 
1 1 1 0   -11 9  o 889.647 39.388  994.620   84.388  978.119   134.345 1005.37   108.455 852.972 65.746  882.699 51.112  -29.72711      83.27605 
1 1 1 0   -11 10 o 323.210 13.757  126.928   10.710  119.517   14.930  134.785   15.373  312.494 19.893  332.065 19.258  -19.57123      27.68750 
1 1 1 0   -11 11 o 383.007 23.929  180.214   22.016  180.214   22.016  0.0000    0.0000  383.007 23.929  ?       ?       0.000000       23.92876 
1 1 1 0   -11 12 o 439.801 22.542  236.811   23.855  344.721   38.830  171.392   30.234  527.908 30.598  370.415 34.194  157.4924       45.88535 
1 1 1 0   -11 13 o 609.455 23.717  454.231   34.830  458.737   53.342  450.882   45.987  607.136 36.561  604.177 31.638  2.959229       48.34958 
1 1 1 0   -11 14 o 413.532 23.287  209.059   23.155  0.0000    0.0000  209.059   23.155  ?       ?       413.532 23.287  0.000000       23.28715 
1 1 1 0   -11 15 o 153.809 17.397  29.048    6.3467  24.364    9.8722  32.348    8.2859  138.485 30.366  161.701 21.778  -23.21516      37.36837 
1 1 1 0   -11 16 o 164.704 16.062  33.163    6.3057  26.367    9.1790  39.237    8.6774  144.799 27.257  178.658 20.488  -33.85880      34.09867 
1 1 1 0   -11 17 o 73.083  26.406  5.3997    5.9756  11.505    9.3496  1.1839    7.7695  99.685  33.192  68.217  28.430  31.46822       43.70298 
1 1 1 0   -11 18 o 414.047 22.595  208.702   22.500  208.702   22.500  0.0000    0.0000  414.047 22.595  ?       ?       0.000000       22.59481 
1 1 1 0   -11 19 o 586.627 25.781  419.349   36.424  377.051   51.323  462.274   51.701  552.897 38.694  613.586 35.048  -60.68933      52.20655 
1 1 1 0   -11 20 o 484.871 22.853  286.300   26.676  290.580   35.156  280.492   40.957  486.949 30.051  476.883 35.836  10.06607       46.76850 
1 1 1 0   -11 21 o 173.724 25.714  37.548    10.460  0.0000    0.0000  37.548    10.460  ?       ?       173.724 25.714  0.000000       25.71443 
1 1 1 0   -11 22 o 73.053  28.931  3.5749    7.5759  3.9390    10.581  3.1919    10.852  83.885  33.860  83.227  34.033  0.6572037      48.00785 
1 1 1 0   -11 23 o 154.091 20.545  29.374    7.4528  40.399    10.646  18.776    10.437  180.260 25.145  121.738 34.139  58.52236       42.40036 
1 1 1 0   -11 24 o 98.172  35.406  10.116    10.737  10.116    10.737  0.0000    0.0000  98.172  35.406  ?       ?       0.000000       35.40552 
1 1 1 0   -11 25 o 381.569 23.814  178.784   21.828  172.639   27.699  188.855   35.459  372.718 31.065  387.088 38.451  -14.36945      49.43194 
1 1 1 0   -11 26 o 191.089 19.212  44.988    8.7429  38.496    11.110  55.547    14.169  174.755 27.220  210.205 28.665  -35.45027      39.53038 
1 1 1 0   -11 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -11 28 f 513.938 59.916  371.234   72.949  371.234   72.949  0.0000    0.0000  513.938 59.916  ?       ?       0.000000       59.91579 
1 1 1 0   -11 29 o 102.417 30.829  13.505    8.2446  14.245    9.9704  11.907    14.661  106.018 34.219  107.261 40.858  -1.243759      53.29425 
1 1 1 0   -11 30 o 134.998 32.687  24.380    10.539  24.380    10.539  0.0000    0.0000  134.998 32.687  ?       ?       0.000000       32.68739 
1 1 1 0   -11 31 o 228.810 28.913  68.039    15.616  70.391    15.930  10.245    78.958  232.744 28.977  164.216 77.307  68.52794       82.55939 
1 1 1 0   -11 32 o 416.440 24.189  220.997   24.214  222.717   28.946  216.989   44.194  413.144 29.209  383.619 48.823  29.52454       56.89302 
1 1 1 0   -11 33 o 331.326 47.425  165.548   36.855  0.0000    0.0000  165.548   36.855  ?       ?       331.326 47.425  0.000000       47.42543 
1 1 1 0   -11 34 o 48.593  22.120  -2.8273   5.7004  -4.6630   6.5535  2.8787    11.554  49.534  22.971  79.368  33.946  -29.83471      40.98733 
1 1 1 0   -11 35 o 174.381 23.892  40.256    9.7941  54.857    13.612  24.583    14.103  200.067 29.028  126.239 40.693  73.82867       49.98574 
1 1 1 0   -11 36 o 69.496  29.247  2.8900    8.3452  2.8900    8.3452  0.0000    0.0000  69.496  29.247  ?       ?       0.000000       29.24706 
1 1 1 0   -10 1  o 216.413 10.864  56.824    5.6581  55.560    7.8575  58.184    8.1544  213.442 15.351  218.419 15.566  -4.976761      21.86212 
1 1 1 0   -10 2  o 191.558 14.559  44.743    6.6827  45.106    9.2767  44.352    9.6352  191.426 20.386  189.607 21.423  1.818451       29.57300 
1 1 1 0   -10 3  o 152.638 14.754  28.507    5.3691  28.507    5.3691  0.0000    0.0000  152.638 14.754  ?       ?       0.000000       14.75378 
1 1 1 0   -10 4  o 131.415 11.710  21.068    3.6764  21.068    3.6764  0.0000    0.0000  131.415 11.710  ?       ?       0.000000       11.71019 
1 1 1 0   -10 5  o 309.261 15.977  116.340   11.889  107.073   19.197  122.105   15.142  294.452 27.316  316.191 19.937  -21.73871      33.81785 
1 1 1 0   -10 6  o 262.328 18.165  84.014    11.433  63.058    15.662  107.922   16.728  224.754 29.581  296.443 23.567  -71.68872      37.82171 
1 1 1 0   -10 7  o 224.152 18.233  61.468    9.7815  0.0000    0.0000  61.468    9.7815  ?       ?       224.152 18.233  0.000000       18.23256 
1 1 1 0   -10 8  o 81.270  23.128  8.2697    4.7544  10.322    6.2964  5.5471    7.2516  90.997  26.833  77.129  28.877  13.86833       39.41953 
1 1 1 0   -10 9  o 381.874 19.576  178.100   17.988  178.512   22.773  177.416   29.330  380.960 24.897  377.333 32.514  3.626892       40.95140 
1 1 1 0   -10 10 o 263.495 24.638  85.772    15.491  85.772    15.491  0.0000    0.0000  263.495 24.638  ?       ?       0.000000       24.63775 
1 1 1 0   -10 11 o 494.137 19.085  297.934   22.724  332.806   31.766  261.382   32.522  520.199 25.370  459.345 29.482  60.85382       38.89502 
1 1 1 0   -10 12 f 35.324  16.926  -5.8509   4.1321  -10.0291  5.9248  -1.8937   5.7659  40.223  19.517  52.138  23.101  -11.91446      30.24169 
1 1 1 0   -10 13 f 230.773 18.764  65.235    10.364  0.0000    0.0000  65.235    10.364  ?       ?       230.773 18.764  0.000000       18.76417 
1 1 1 0   -10 14 o 525.194 32.369  341.362   40.842  0.0000    0.0000  341.362   40.842  ?       ?       525.194 32.369  0.000000       32.36862 
1 1 1 0   -10 15 o 530.906 22.390  343.782   28.634  335.317   50.286  347.844   34.832  518.304 40.508  532.749 27.171  -14.44574      48.77690 
1 1 1 0   -10 16 o 198.339 14.588  47.886    6.9365  43.177    9.8479  52.523    9.7718  187.180 22.226  207.085 19.786  -19.90500      29.75677 
1 1 1 0   -10 17 o 575.974 44.480  412.396   61.372  412.396   61.372  0.0000    0.0000  575.974 44.480  ?       ?       0.000000       44.48009 
1 1 1 0   -10 18 o 189.823 16.361  43.946    7.4247  37.352    8.8797  59.269    13.536  174.147 21.582  219.250 26.083  -45.10240      33.85453 
1 1 1 0   -10 19 o 185.428 17.478  42.012    7.7320  42.080    12.057  41.964    10.077  183.861 28.050  184.487 23.131  -0.6256104     36.35747 
1 1 1 0   -10 20 o 330.684 34.701  135.350   27.292  0.0000    0.0000  135.350   27.292  ?       ?       330.684 34.701  0.000000       34.70123 
1 1 1 0   -10 21 o 344.023 19.068  144.023   15.775  125.290   26.568  154.222   19.604  317.588 35.244  355.406 22.971  -37.81833      42.06887 
1 1 1 0   -10 22 o 675.333 31.653  560.292   51.464  592.879   65.584  508.071   83.023  691.447 39.451  632.021 54.957  59.42548       67.65101 
1 1 1 0   -10 23 o 686.112 40.110  585.888   66.150  585.888   66.150  0.0000    0.0000  686.112 40.110  ?       ?       0.000000       40.10978 
1 1 1 0   -10 24 o 359.744 36.148  161.713   30.970  161.713   30.970  0.0000    0.0000  359.744 36.148  ?       ?       0.000000       36.14809 
1 1 1 0   -10 25 o 392.506 21.576  188.525   20.367  184.584   32.214  191.149   26.287  384.121 35.125  393.479 27.852  -9.357269      44.82774 
1 1 1 0   -10 26 o 602.449 32.059  452.162   46.461  454.974   61.125  448.314   71.499  597.268 42.671  586.232 51.026  11.03589       66.51709 
1 1 1 0   -10 27 o 454.165 35.082  261.199   38.168  204.505   60.368  298.955   49.264  377.794 68.718  480.641 42.906  -102.8471      81.01242 
1 1 1 0   -10 28 o 274.338 22.749  93.461    14.932  69.841    19.325  128.453   23.521  232.051 35.632  318.383 30.992  -86.33214      47.22455 
1 1 1 0   -10 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -10 30 o 294.479 32.320  112.784   22.600  112.784   22.600  0.0000    0.0000  294.479 32.320  ?       ?       0.000000       32.31969 
1 1 1 0   -10 31 o 82.598  25.252  8.7134    5.5020  10.059    6.0219  1.9148    13.535  88.204  26.301  85.550  36.668  2.654175       45.12544 
1 1 1 0   -10 32 o 148.673 20.016  28.080    7.0020  32.716    7.8677  10.423    15.354  160.349 20.814  102.506 40.992  57.84272       45.97367 
1 1 1 0   -10 33 o 493.472 37.353  339.363   44.171  355.246   70.573  329.134   56.636  444.139 67.976  458.689 52.063  -14.55029      85.62327 
1 1 1 0   -10 34 o 112.916 27.583  17.472    7.4537  19.493    8.7387  12.076    14.279  118.128 30.449  100.896 39.793  17.23184       50.10661 
1 1 1 0   -10 35 o 168.597 32.483  40.365    12.742  48.715    39.020  39.368    13.481  150.601 63.303  164.459 35.027  -13.85818      72.34750 
1 1 1 0   -10 36 o 63.854  26.195  2.9387    6.4553  2.3106    7.8203  4.2821    11.436  66.708  28.206  79.817  33.943  -13.10848      44.13284 
1 1 1 0   -9  1  o 138.636 9.6899  23.352    3.2228  26.721    4.6947  20.349    4.4320  147.963 13.284  128.795 14.506  19.16844       19.66902 
1 1 1 0   -9  2  o 557.599 28.539  381.428   38.291  376.337   53.933  386.602   54.374  549.230 40.969  556.810 40.730  -7.580627      57.77045 
1 1 1 0   -9  3  o 96.205  14.056  11.443    3.1683  11.443    3.1683  0.0000    0.0000  96.205  14.056  ?       ?       0.000000       14.05575 
1 1 1 0   -9  4  o 206.970 14.908  52.163    7.3992  48.764    10.213  55.918    10.735  199.093 21.593  213.434 21.109  -14.34171      30.19656 
1 1 1 0   -9  5  o 59.912  12.458  4.5055    1.7431  4.4140    2.2449  4.6445    2.7664  59.275  15.510  61.241  17.710  -1.965569      23.54207 
1 1 1 0   -9  6  o 348.304 28.472  149.399   23.733  0.0000    0.0000  149.399   23.733  ?       ?       348.304 28.472  0.000000       28.47164 
1 1 1 0   -9  7  o 512.574 23.633  320.945   29.167  311.818   36.871  336.206   47.678  503.244 30.490  519.755 38.265  -16.51144      48.92704 
1 1 1 0   -9  8  o 119.283 12.139  17.400    3.4472  18.078    4.3160  16.205    5.7287  121.198 15.076  113.508 21.695  7.689743       26.41895 
1 1 1 0   -9  9  o 367.017 19.522  164.320   17.236  164.320   17.236  0.0000    0.0000  367.017 19.522  ?       ?       0.000000       19.52228 
1 1 1 0   -9  10 o 60.986  23.077  3.2757    4.6582  2.6598    4.9571  7.9263    13.621  60.141  23.528  99.813  39.015  -39.67112      45.56056 
1 1 1 0   -9  11 o 503.442 18.585  308.960   22.550  338.880   30.982  275.251   32.885  525.431 24.491  471.817 29.010  53.61435       37.96594 
1 1 1 0   -9  12 o 175.785 12.982  37.664    5.4703  42.578    7.7167  32.700    7.7559  186.299 17.357  162.528 20.201  23.77087       26.63325 
1 1 1 0   -9  13 o 291.969 21.066  104.564   14.749  0.0000    0.0000  104.564   14.749  ?       ?       291.969 21.066  0.000000       21.06558 
1 1 1 0   -9  14 o 135.810 18.198  22.824    5.8168  21.078    9.6398  23.823    7.2944  128.210 31.398  137.930 22.694  -9.719742      38.74080 
1 1 1 0   -9  15 o 82.817  23.823  8.5594    5.0180  2.6147    8.3330  11.942    6.2855  73.341  29.886  97.177  26.199  -23.83569      39.74356 
1 1 1 0   -9  16 o 421.471 26.421  217.628   26.749  217.628   26.749  0.0000    0.0000  421.471 26.421  ?       ?       0.000000       26.42106 
1 1 1 0   -9  17 o 241.904 19.594  71.450    11.346  69.937    14.636  73.728    17.960  238.303 25.853  243.679 31.247  -5.376312      40.55523 
1 1 1 0   -9  18 o 973.716 33.291  1160.25   78.146  1091.53   109.743 1230.94   111.303 937.190 48.670  996.674 46.384  -59.48450      67.23249 
1 1 1 0   -9  19 o 685.959 39.730  579.682   65.514  0.0000    0.0000  579.682   65.514  ?       ?       685.959 39.730  0.000000       39.73016 
1 1 1 0   -9  20 o 127.259 21.985  20.216    6.5105  16.117    8.1570  27.409    10.806  112.910 29.577  147.090 31.388  -34.17944      43.12733 
1 1 1 0   -9  21 o 776.169 41.299  745.997   77.110  758.740   107.725 732.608   110.426 773.394 58.120  758.152 60.840  15.24200       84.13971 
1 1 1 0   -9  22 o 431.296 19.484  226.305   20.235  239.011   28.422  213.244   28.816  441.763 26.774  416.696 28.822  25.06696       39.33927 
1 1 1 0   -9  23 o 100.379 34.260  11.478    9.9602  11.478    9.9602  0.0000    0.0000  100.379 34.260  ?       ?       0.000000       34.25966 
1 1 1 0   -9  24 o 361.930 23.261  160.424   20.217  151.941   26.336  172.596   31.548  350.093 31.496  372.019 35.558  -21.92590      47.50061 
1 1 1 0   -9  25 o 102.196 28.631  13.209    7.3445  8.6514    8.6679  24.809    13.829  89.652  31.872  138.993 39.409  -49.34071      50.68408 
1 1 1 0   -9  26 o 459.869 30.914  263.259   34.123  0.0000    0.0000  263.259   34.123  ?       ?       459.869 30.914  0.000000       30.91416 
1 1 1 0   -9  27 o 148.070 23.283  27.583    8.0486  26.205    10.687  29.388    12.233  142.163 31.922  150.106 34.484  -7.942856      46.99119 
1 1 1 0   -9  28 o 490.831 26.862  300.624   31.710  293.218   50.146  305.559   40.932  471.593 44.573  489.464 34.867  -17.87094      56.59046 
1 1 1 0   -9  29 o 300.883 32.522  116.522   23.249  116.522   23.249  0.0000    0.0000  300.883 32.522  ?       ?       0.000000       32.52152 
1 1 1 0   -9  30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -9  31 o 139.430 17.694  24.380    5.8221  20.565    6.6283  37.264    12.181  126.403 22.547  167.380 31.294  -40.97729      38.57039 
1 1 1 0   -9  32 o 223.013 39.141  69.581    20.305  0.0000    0.0000  69.581    20.305  ?       ?       223.013 39.141  0.000000       39.14093 
1 1 1 0   -9  33 o 124.607 23.859  20.459    6.9163  21.537    8.0013  17.273    13.755  126.589 27.005  112.540 40.135  14.04865       48.37439 
1 1 1 0   -9  34 o 200.345 22.850  52.211    10.855  58.128    13.380  40.818    18.566  208.508 27.229  160.113 45.750  48.39496       53.24023 
1 1 1 0   -9  35 o 157.811 29.365  34.587    10.776  34.587    10.776  0.0000    0.0000  157.811 29.365  ?       ?       0.000000       29.36535 
1 1 1 0   -9  36 o 61.203  25.186  2.5182    5.9918  5.7726    7.2977  -4.2141   10.496  73.583  28.616  64.389  29.575  9.194977       41.15316 
1 1 1 0   -8  1  o 29.048  11.896  0.3362    1.3283  -1.5195   2.0183  1.7538    1.7641  28.217  12.964  40.796  14.391  -12.57957      19.36878 
1 1 1 0   -8  2  o 603.021 44.033  453.396   63.663  453.396   63.663  0.0000    0.0000  603.021 44.033  ?       ?       0.000000       44.03310 
1 1 1 0   -8  3  o 112.806 9.5721  15.491    2.5823  14.238    3.6047  16.811    3.7010  107.524 14.236  117.115 13.326  -9.590706      19.49984 
1 1 1 0   -8  4  o 1096.02 48.220  1500.68   127.281 1011.29   179.654 1993.87   180.352 866.776 87.028  1252.47 59.818  -385.6910      105.6034 
1 1 1 0   -8  5  o 77.291  15.284  7.4882    2.7510  0.0000    0.0000  7.4882    2.7510  ?       ?       77.291  15.284  0.000000       15.28438 
1 1 1 0   -8  6  o 648.255 28.238  514.204   44.087  533.699   56.137  482.830   71.216  657.914 35.474  620.311 47.925  37.60284       59.62599 
1 1 1 0   -8  7  o 337.134 13.979  137.849   11.353  127.339   20.899  142.250   13.523  321.858 27.148  342.180 16.417  -20.32199      31.72606 
1 1 1 0   -8  8  o 658.569 29.228  531.919   46.355  512.745   74.313  544.132   59.308  637.781 48.629  662.891 37.208  -25.10968      61.23121 
1 1 1 0   -8  9  o 224.288 15.966  61.307    8.5890  61.307    8.5890  0.0000    0.0000  224.288 15.966  ?       ?       0.000000       15.96630 
1 1 1 0   -8  10 o 223.712 10.361  60.671    5.5809  69.932    6.9037  43.206    9.4809  240.055 11.950  187.159 21.365  52.89641       24.47956 
1 1 1 0   -8  11 o 45.932  19.082  0.5985    3.4844  -2.8342   4.8573  4.2379    5.0013  45.243  20.526  65.676  24.093  -20.43342      31.65081 
1 1 1 0   -8  12 o 236.505 17.733  68.422    10.052  0.0000    0.0000  68.422    10.052  ?       ?       236.505 17.733  0.000000       17.73312 
1 1 1 0   -8  13 o 728.737 25.796  652.927   45.312  652.117   59.246  654.068   70.334  723.454 34.016  719.784 40.640  3.670410       52.99701 
1 1 1 0   -8  14 o 933.643 38.678  1092.42   86.993  1075.40   105.300 1128.99   154.387 917.620 47.696  911.121 70.741  6.499695       85.31771 
1 1 1 0   -8  15 o 213.491 23.467  56.305    11.896  56.305    11.896  0.0000    0.0000  213.491 23.467  ?       ?       0.000000       23.46743 
1 1 1 0   -8  16 o 40.903  18.835  -3.3208   4.2946  -0.5897   6.0175  -6.1559   6.1310  56.372  24.309  46.543  21.793  9.829147       32.64806 
1 1 1 0   -8  17 o 184.692 14.874  41.568    6.5763  44.183    7.9336  35.824    11.757  190.123 17.480  168.798 29.946  21.32520       34.67461 
1 1 1 0   -8  18 o 155.208 22.190  29.829    8.0785  34.371    11.585  25.529    11.271  165.365 30.127  141.703 33.482  23.66153       45.04100 
1 1 1 0   -8  19 o 245.789 26.729  74.343    15.606  78.563    41.702  73.656    16.828  245.053 68.065  244.203 29.116  0.8495636      74.03091 
1 1 1 0   -8  20 o 682.222 28.527  568.155   46.882  579.419   66.944  557.314   65.675  685.067 40.659  671.820 40.683  13.24786       57.51713 
1 1 1 0   -8  21 o 931.017 34.291  1064.14   76.944  1026.80   100.329 1117.46   119.899 908.526 45.890  943.375 52.855  -34.84900      69.99720 
1 1 1 0   -8  22 o 69.035  29.147  0.5764    8.3306  0.5764    8.3306  0.0000    0.0000  69.035  29.147  ?       ?       0.000000       29.14654 
1 1 1 0   -8  23 o 450.739 22.724  248.004   24.648  232.357   39.622  257.882   31.481  431.790 38.409  458.182 28.603  -26.39182      47.88910 
1 1 1 0   -8  24 o 768.696 29.431  726.229   54.517  709.659   70.044  751.693   86.831  755.068 38.552  771.690 46.827  -16.62152      60.65507 
1 1 1 0   -8  25 o 491.082 39.505  303.195   46.442  0.0000    0.0000  303.195   46.442  ?       ?       491.082 39.505  0.000000       39.50473 
1 1 1 0   -8  26 o 406.721 25.324  204.052   24.743  203.317   32.136  205.121   38.777  402.862 33.339  401.206 40.591  1.655975       52.52739 
1 1 1 0   -8  27 o 52.630  22.261  0.3190    4.8739  -1.1559   5.3254  7.9271    12.095  51.319  22.489  95.288  36.900  -43.96837      43.21301 
1 1 1 0   -8  28 o 510.756 32.766  330.687   40.190  330.687   40.190  0.0000    0.0000  510.756 32.766  ?       ?       0.000000       32.76605 
1 1 1 0   -8  29 o 267.186 21.952  88.955    14.035  84.663    18.388  94.946    21.724  257.096 30.201  270.434 34.025  -13.33813      45.49501 
1 1 1 0   -8  30 o 319.106 23.739  128.083   18.158  127.880   23.552  128.380   28.511  314.164 31.475  309.311 39.048  4.853363       50.15432 
1 1 1 0   -8  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -8  32 o 220.917 29.442  64.452    15.312  64.452    15.312  0.0000    0.0000  220.917 29.442  ?       ?       0.000000       29.44229 
1 1 1 0   -8  33 f 73.751  26.238  6.4027    5.8750  -1.2555   7.1287  22.617    10.373  58.208  25.743  126.872 33.410  -68.66331      42.17729 
1 1 1 0   -8  34 o 252.340 32.402  88.122    19.285  88.122    19.285  0.0000    0.0000  252.340 32.402  ?       ?       0.000000       32.40234 
1 1 1 0   -8  35 o 120.284 21.058  19.063    5.8925  22.237    6.5391  5.3529    13.591  129.845 21.620  86.571  36.916  43.27380       42.78060 
1 1 1 0   -8  36 o 223.505 17.662  63.697    9.4531  65.265    10.853  58.766    19.242  224.410 20.250  191.985 42.627  32.42520       47.19204 
1 1 1 0   -7  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -7  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -7  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -7  4  o 179.014 13.863  39.010    5.9448  0.0000    0.0000  39.010    5.9448  ?       ?       179.014 13.863  0.000000       13.86327 
1 1 1 0   -7  5  o 425.098 17.145  219.330   17.560  216.478   24.798  222.198   24.869  421.127 24.496  426.722 24.239  -5.594971      34.46154 
1 1 1 0   -7  6  o 125.771 10.919  19.269    3.2827  18.429    5.7878  19.667    3.9858  121.588 20.442  126.811 13.213  -5.223251      24.34017 
1 1 1 0   -7  7  o 305.177 11.899  112.817   8.7497  115.402   11.144  108.664   14.127  308.341 15.016  298.575 19.709  9.766357       24.77738 
1 1 1 0   -7  8  o 281.309 15.657  96.169    10.592  96.169    10.592  0.0000    0.0000  281.309 15.657  ?       ?       0.000000       15.65719 
1 1 1 0   -7  9  o 267.095 10.382  86.396    6.6816  94.138    8.3022  72.161    11.257  278.641 12.372  243.006 19.348  35.63451       22.96543 
1 1 1 0   -7  10 o 493.248 19.693  296.206   23.404  276.737   42.053  304.942   28.169  471.565 37.240  499.606 23.419  -28.04086      43.99213 
1 1 1 0   -7  11 o 69.404  23.186  5.5463    4.5617  0.0000    0.0000  5.5463    4.5617  ?       ?       69.404  23.186  0.000000       23.18592 
1 1 1 0   -7  12 o 258.214 14.897  81.183    9.2472  76.848    11.200  90.467    16.389  250.580 18.648  270.514 25.392  -19.93365      31.50401 
1 1 1 0   -7  13 o 498.769 33.532  310.250   40.143  305.892   47.268  321.524   76.033  491.854 40.156  486.211 66.515  5.643005       77.69665 
1 1 1 0   -7  14 o 535.575 40.572  362.376   52.069  362.376   52.069  0.0000    0.0000  535.575 40.572  ?       ?       0.000000       40.57189 
1 1 1 0   -7  15 o 100.570 28.060  12.785    7.0702  12.785    7.0702  0.0000    0.0000  100.570 28.060  ?       ?       0.000000       28.06036 
1 1 1 0   -7  16 o 179.669 13.929  39.337    5.9947  41.474    7.0966  34.013    11.201  184.229 16.118  164.215 29.329  20.01398       33.46579 
1 1 1 0   -7  17 o 558.487 26.618  381.201   35.787  366.938   57.914  390.011   45.516  541.906 44.663  562.868 33.649  -20.96185      55.91974 
1 1 1 0   -7  18 f 156.358 28.851  30.728    10.490  0.0000    0.0000  30.728    10.490  ?       ?       156.358 28.851  0.000000       28.85066 
1 1 1 0   -7  19 o 622.082 25.777  471.361   38.629  483.934   54.098  458.283   55.177  627.739 35.845  610.288 37.632  17.45105       51.97156 
1 1 1 0   -7  20 o 535.219 24.661  348.961   31.781  328.615   43.238  372.871   46.871  516.991 34.845  550.677 35.444  -33.68591      49.70356 
1 1 1 0   -7  21 o 164.977 28.312  34.113    10.870  34.113    10.870  0.0000    0.0000  164.977 28.312  ?       ?       0.000000       28.31153 
1 1 1 0   -7  22 o 830.666 33.687  848.611   67.418  839.725   116.892 853.041   82.527  810.157 60.193  828.967 41.367  -18.81006      73.03737 
1 1 1 0   -7  23 o 565.673 28.988  392.752   39.457  390.199   63.141  394.388   50.539  556.216 47.474  563.809 37.340  -7.592590      60.39892 
1 1 1 0   -7  24 o 329.231 25.664  133.286   20.238  0.0000    0.0000  133.286   20.238  ?       ?       329.231 25.664  0.000000       25.66444 
1 1 1 0   -7  25 o 397.843 18.766  193.028   17.974  200.414   25.242  185.431   25.600  403.522 26.050  387.642 27.533  15.88004       37.90351 
1 1 1 0   -7  26 o 315.135 23.915  122.513   18.059  123.409   57.336  122.415   19.028  288.917 79.643  314.619 25.263  -25.70169      83.55338 
1 1 1 0   -7  27 o 283.167 31.091  101.228   20.905  101.228   20.905  0.0000    0.0000  283.167 31.091  ?       ?       0.000000       31.09075 
1 1 1 0   -7  28 o 255.987 17.830  80.583    10.950  66.231    16.479  91.931    14.654  227.740 30.758  272.072 22.510  -44.33253      38.11498 
1 1 1 0   -7  29 o 170.717 14.595  35.843    5.9579  40.946    7.0714  23.359    11.061  182.162 16.250  132.428 34.319  49.73448       37.97163 
1 1 1 0   -7  30 o 371.785 40.865  186.884   36.075  0.0000    0.0000  186.884   36.075  ?       ?       371.785 40.865  0.000000       40.86486 
1 1 1 0   -7  31 o 409.558 26.529  214.489   26.090  202.781   37.412  225.573   36.401  383.789 41.013  409.247 37.251  -25.45755      55.40432 
1 1 1 0   -7  32 o 73.029  26.382  6.0076    5.9647  5.0572    6.9950  8.5402    11.418  72.838  28.100  91.535  35.738  -18.69753      45.46275 
1 1 1 0   -7  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -7  34 o 301.344 20.552  116.170   14.862  115.964   23.457  116.309   19.210  287.056 34.541  295.371 27.246  -8.315033      43.99345 
1 1 1 0   -7  35 o 108.003 25.075  15.962    6.4123  15.552    7.5978  16.976    11.955  105.009 29.009  107.646 37.499  -2.636803      47.41040 
1 1 1 0   -6  1  o 742.129 36.845  677.960   65.809  684.561   92.945  671.325   93.191  738.483 52.474  730.901 53.176  7.581604       74.70718 
1 1 1 0   -6  2  o 547.312 20.709  364.094   27.315  304.829   38.505  424.122   38.753  498.223 32.185  589.320 27.312  -91.09735      42.21133 
1 1 1 0   -6  3  o 1030.77 58.562  1342.76   145.134 0.0000    0.0000  1342.76   145.134 ?       ?       1030.77 58.562  0.000000       58.56237 
1 1 1 0   -6  4  o 298.452 14.978  108.102   10.758  108.120   17.865  108.092   13.475  297.038 25.148  297.976 18.827  -0.9382935     31.41479 
1 1 1 0   -6  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -6  6  o 280.537 14.605  95.519    9.8578  92.966    12.106  100.544   16.983  276.327 18.249  286.422 24.804  -10.09467      30.79366 
1 1 1 0   -6  7  o 471.538 23.826  271.087   27.035  271.087   27.035  0.0000    0.0000  471.538 23.826  ?       ?       0.000000       23.82574 
1 1 1 0   -6  8  o 772.442 25.232  727.433   46.990  806.132   66.291  647.954   66.618  809.989 33.975  724.315 38.232  85.67395       51.14677 
1 1 1 0   -6  9  f 467.443 17.257  265.303   19.442  250.797   25.238  286.477   30.491  453.404 23.133  483.965 26.194  -30.56100      34.94598 
1 1 1 0   -6  10 o 41.686  17.036  0.7372    2.7175  0.0000    0.0000  0.7372    2.7175  ?       ?       41.686  17.036  0.000000       17.03625 
1 1 1 0   -6  11 o 39.098  15.934  0.6836    2.3693  1.2485    3.2147  0.0118    3.5056  46.702  18.729  44.190  18.793  2.511742       26.53191 
1 1 1 0   -6  12 o 41.637  16.053  1.3683    2.2818  -1.2362   2.8388  6.1233    3.8356  35.829  16.020  70.439  20.987  -34.60962      26.40289 
1 1 1 0   -6  13 o 41.443  16.156  1.2679    2.3307  0.7294    2.9195  2.2143    3.8701  42.904  17.610  53.690  20.850  -10.78605      27.29202 
1 1 1 0   -6  14 o 228.555 21.750  64.374    11.857  64.374    11.857  0.0000    0.0000  228.555 21.750  ?       ?       0.000000       21.74958 
1 1 1 0   -6  15 o 77.127  22.224  7.4230    4.3635  6.7944    5.4944  8.4967    7.1804  76.458  25.444  85.967  29.092  -9.508492      38.64908 
1 1 1 0   -6  16 o 448.327 20.603  245.068   22.241  258.556   39.301  238.713   26.976  455.970 35.993  441.314 25.427  14.65659       44.06817 
1 1 1 0   -6  17 o 119.662 32.166  18.146    9.4916  0.0000    0.0000  18.146    9.4916  ?       ?       119.662 32.166  0.000000       32.16622 
1 1 1 0   -6  18 o 355.995 19.851  154.182   16.993  162.154   26.987  148.944   21.875  363.112 31.083  348.867 26.162  14.24548       40.62758 
1 1 1 0   -6  19 o 753.833 31.336  694.578   56.905  693.630   68.571  696.672   101.989 751.160 37.934  744.377 57.190  6.782837       68.62743 
1 1 1 0   -6  20 o 170.826 25.752  36.273    10.291  36.273    10.291  0.0000    0.0000  170.826 25.752  ?       ?       0.000000       25.75151 
1 1 1 0   -6  21 o 369.346 25.014  166.787   22.173  159.591   30.444  174.918   32.360  358.909 35.603  375.766 36.115  -16.85678      50.71355 
1 1 1 0   -6  22 o 464.744 23.000  263.457   25.726  244.089   44.221  273.366   31.630  441.946 41.948  472.292 27.864  -30.34567      50.35890 
1 1 1 0   -6  23 o 100.871 32.187  12.271    8.8397  0.0000    0.0000  12.271    8.8397  ?       ?       100.871 32.187  0.000000       32.18748 
1 1 1 0   -6  24 o 64.934  24.114  3.9755    5.0367  6.0916    6.1868  -0.1833   8.6733  75.791  26.929  68.726  29.403  7.064957       39.87089 
1 1 1 0   -6  25 o 127.105 16.852  19.967    5.0439  15.642    5.9058  31.629    9.6968  111.186 22.768  158.595 26.242  -47.40914      34.74265 
1 1 1 0   -6  26 o 528.531 27.539  345.639   35.019  304.877   53.086  377.042   46.595  485.953 45.789  547.780 35.423  -61.82663      57.89100 
1 1 1 0   -6  27 o 286.001 31.098  103.330   21.127  103.330   21.127  0.0000    0.0000  286.001 31.098  ?       ?       0.000000       31.09761 
1 1 1 0   -6  28 o 349.388 25.206  152.328   21.118  145.436   28.823  160.316   31.031  335.687 36.134  352.012 37.069  -16.32428      51.76654 
1 1 1 0   -6  29 o 99.306  36.048  11.166    11.153  0.0000    0.0000  11.166    11.153  ?       ?       99.306  36.048  0.000000       36.04794 
1 1 1 0   -6  30 o 187.651 19.975  44.113    8.9104  41.723    10.965  48.759    15.289  180.232 25.947  191.117 34.400  -10.88541      43.08832 
1 1 1 0   -6  31 f 124.999 17.551  19.679    5.1507  16.545    6.0777  27.668    9.7031  112.786 23.098  144.426 28.839  -31.63918      36.94876 
1 1 1 0   -6  32 o 125.428 27.545  21.075    8.1123  21.075    8.1123  0.0000    0.0000  125.428 27.545  ?       ?       0.000000       27.54532 
1 1 1 0   -6  33 o 341.467 27.626  154.165   22.580  156.235   29.656  151.310   34.832  331.898 37.676  313.836 47.453  18.06195       60.59070 
1 1 1 0   -6  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -6  35 o 192.775 23.981  49.414    10.920  0.0000    0.0000  49.414    10.920  ?       ?       192.775 23.981  0.000000       23.98088 
1 1 1 0   -5  1  o 213.490 9.4122  55.187    4.8393  53.534    6.7739  56.910    6.9158  209.921 13.436  216.479 13.297  -6.557419      18.90356 
1 1 1 0   -5  2  o 97.060  9.5453  11.495    2.2078  0.0000    0.0000  11.495    2.2078  ?       ?       97.060  9.5453  0.000000       9.545327 
1 1 1 0   -5  3  o 59.804  18.279  4.3414    2.8832  0.0000    0.0000  4.3414    2.8832  ?       ?       59.804  18.279  0.000000       18.27898 
1 1 1 0   -5  4  o 79.027  13.726  7.7743    2.5239  7.3261    3.4949  8.2627    3.6486  76.241  19.045  80.936  19.000  -4.694420      26.90165 
1 1 1 0   -5  5  f 220.313 9.9985  58.787    5.3042  48.270    8.3528  65.894    6.8663  198.805 17.584  233.095 12.244  -34.28970      21.42722 
1 1 1 0   -5  6  o 397.284 19.680  191.943   18.817  191.943   18.817  0.0000    0.0000  397.284 19.680  ?       ?       0.000000       19.67966 
1 1 1 0   -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -5  8  o 608.317 34.291  455.099   50.156  0.0000    0.0000  455.099   50.156  ?       ?       608.317 34.291  0.000000       34.29089 
1 1 1 0   -5  9  o 39.601  15.808  0.9322    2.2794  0.0000    0.0000  0.9322    2.2794  ?       ?       39.601  15.808  0.000000       15.80823 
1 1 1 0   -5  10 o 280.917 12.594  95.692    8.5193  89.548    10.680  106.441   14.126  271.294 16.383  295.347 19.928  -24.05377      25.79763 
1 1 1 0   -5  11 o 348.044 16.946  147.342   14.197  132.937   22.325  157.123   18.395  328.232 28.453  358.656 21.341  -30.42398      35.56686 
1 1 1 0   -5  12 o 62.335  15.332  4.9016    2.2911  5.4592    3.8099  4.5856    2.8676  67.267  21.089  61.028  18.137  6.239128       27.81600 
1 1 1 0   -5  13 o 580.597 46.597  431.366   64.766  431.366   64.766  0.0000    0.0000  580.597 46.597  ?       ?       0.000000       46.59654 
1 1 1 0   -5  14 o 137.305 14.395  23.126    4.7010  28.712    6.3977  16.571    6.9307  152.614 17.691  113.992 25.789  38.62129       31.27382 
1 1 1 0   -5  15 o 355.529 15.637  153.743   13.389  154.949   20.959  152.912   17.402  354.960 24.610  353.614 20.472  1.346497       32.01141 
1 1 1 0   -5  16 o 131.186 29.622  21.934    9.1588  0.0000    0.0000  21.934    9.1588  ?       ?       131.186 29.622  0.000000       29.62150 
1 1 1 0   -5  17 o 72.204  22.426  6.3034    4.3188  9.6597    6.1157  2.9643    6.0999  88.542  26.529  65.908  26.004  22.63319       37.14854 
1 1 1 0   -5  18 o 454.755 20.189  251.346   22.110  278.463   28.344  209.195   35.338  477.930 24.648  411.620 35.920  66.31024       43.56336 
1 1 1 0   -5  19 o 307.146 29.712  116.026   21.757  116.026   21.757  0.0000    0.0000  307.146 29.712  ?       ?       0.000000       29.71220 
1 1 1 0   -5  20 o 372.314 28.477  169.883   25.402  178.614   28.076  130.482   59.643  381.348 30.756  311.662 79.136  69.68527       84.90236 
1 1 1 0   -5  21 o 665.747 33.429  544.422   53.558  513.372   79.601  570.106   72.397  638.620 52.081  676.838 44.553  -38.21814      68.53739 
1 1 1 0   -5  22 o 385.780 21.793  181.535   20.215  179.387   36.580  182.479   24.255  378.684 40.647  385.902 26.189  -7.218475      48.35358 
1 1 1 0   -5  23 o 216.169 22.472  57.498    11.557  94.147    50.250  55.452    11.875  262.550 75.345  212.037 23.597  50.51338       78.95360 
1 1 1 0   -5  24 o 155.052 18.909  29.652    6.9320  42.541    9.7272  16.352    9.8812  185.538 22.153  114.096 33.607  71.44212       40.25169 
1 1 1 0   -5  25 o 954.087 39.757  1142.80   91.376  1058.84   160.335 1183.19   111.202 874.040 76.762  962.419 48.011  -88.37921      90.54008 
1 1 1 0   -5  26 o 68.568  25.151  4.6813    5.4502  4.6813    5.4502  0.0000    0.0000  68.568  25.151  ?       ?       0.000000       25.15116 
1 1 1 0   -5  27 o 601.150 42.750  468.626   61.638  441.926   117.050 478.871   72.506  516.822 97.382  599.619 50.557  -82.79700      109.7231 
1 1 1 0   -5  28 o 66.212  23.050  4.9027    4.5164  5.1333    5.0456  3.9730    10.130  68.602  24.324  81.129  32.991  -12.52702      40.98862 
1 1 1 0   -5  29 o 90.306  34.273  8.1687    10.293  0.0000    0.0000  8.1687    10.293  ?       ?       90.306  34.273  0.000000       34.27281 
1 1 1 0   -5  30 o 146.086 14.946  26.426    5.1970  27.289    6.2152  24.420    9.4757  147.724 17.784  135.711 29.744  12.01276       34.65519 
1 1 1 0   -5  31 o 64.104  22.053  4.7877    4.1292  1.9797    4.5497  17.909    9.8350  55.265  22.240  114.848 33.446  -59.58314      40.16559 
1 1 1 0   -5  32 o 64.941  25.211  3.8088    5.6565  3.8088    5.6565  0.0000    0.0000  64.941  25.211  ?       ?       0.000000       25.21073 
1 1 1 0   -5  33 f 279.989 20.400  99.884    13.695  125.222   22.593  85.166    17.219  303.392 31.293  251.994 28.821  51.39806       42.54294 
1 1 1 0   -5  34 o 83.876  31.865  8.1811    8.9034  0.0000    0.0000  8.1811    8.9034  ?       ?       83.876  31.865  0.000000       31.86538 
1 1 1 0   -5  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -4  1  o 726.754 27.413  644.620   48.012  565.337   67.874  724.021   67.924  675.580 41.819  766.972 36.790  -91.39185      55.69887 
1 1 1 0   -4  2  o 561.095 41.225  390.295   55.454  0.0000    0.0000  390.295   55.454  ?       ?       561.095 41.225  0.000000       41.22479 
1 1 1 0   -4  3  o 562.149 18.636  383.588   25.257  372.129   35.684  395.090   35.753  552.031 26.856  569.024 26.095  -16.99353      37.44574 
1 1 1 0   -4  4  o 993.549 43.357  1222.68   103.749 1207.29   132.941 1246.66   165.927 978.648 56.507  983.232 70.366  -4.584961      90.24638 
1 1 1 0   -4  5  o 46.794  14.778  2.6079    1.8676  2.6079    1.8676  0.0000    0.0000  46.794  14.778  ?       ?       0.000000       14.77834 
1 1 1 0   -4  6  o 697.429 23.185  591.885   38.983  657.315   46.883  445.286   70.176  734.123 26.496  596.239 49.189  137.8845       55.87098 
1 1 1 0   -4  7  o 67.281  11.785  5.6341    1.8446  7.8689    3.4822  4.7624    2.1748  78.989  18.574  61.500  14.823  17.48955       23.76372 
1 1 1 0   -4  8  o 468.388 23.378  267.361   26.353  0.0000    0.0000  267.361   26.353  ?       ?       468.388 23.378  0.000000       23.37834 
1 1 1 0   -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -4  10 o 161.510 14.033  31.821    5.4174  33.581    7.0113  29.214    8.5339  165.435 17.836  153.118 23.863  12.31709       29.79236 
1 1 1 0   -4  11 o 328.137 18.010  131.125   14.212  129.881   17.901  133.245   23.377  325.691 22.912  328.320 29.818  -2.629425      37.60372 
1 1 1 0   -4  12 o 427.210 22.797  223.392   23.427  223.392   23.427  0.0000    0.0000  427.210 22.797  ?       ?       0.000000       22.79670 
1 1 1 0   -4  13 o 1188.80 55.605  1841.35   159.148 1766.15   203.693 1959.20   254.988 1130.85 75.034  1155.23 92.191  -24.38037      118.8662 
1 1 1 0   -4  14 o 710.761 31.981  627.060   54.737  594.807   87.771  647.588   70.023  675.050 54.314  716.319 40.657  -41.26929      67.84560 
1 1 1 0   -4  15 o 840.175 48.594  901.059   98.146  0.0000    0.0000  901.059   98.146  ?       ?       840.175 48.594  0.000000       48.59366 
1 1 1 0   -4  16 o 425.159 18.576  220.002   19.021  219.165   26.723  220.862   27.079  422.611 26.322  424.183 26.576  -1.572021      37.40536 
1 1 1 0   -4  17 o 120.053 17.859  17.854    5.0188  23.396    6.5766  10.125    7.7663  137.337 20.458  92.639  30.224  44.69785       36.49693 
1 1 1 0   -4  18 o 48.199  19.128  1.4713    3.3181  2.6943    3.6483  -4.3815   7.9811  54.681  20.480  58.483  26.444  -3.802082      33.44717 
1 1 1 0   -4  19 o 362.215 33.124  161.564   28.646  161.564   28.646  0.0000    0.0000  362.215 33.124  ?       ?       0.000000       33.12440 
1 1 1 0   -4  20 o 221.937 18.738  60.129    9.9461  54.475    12.633  69.347    16.132  210.126 25.419  236.815 28.808  -26.68906      38.41891 
1 1 1 0   -4  21 o 591.024 29.115  427.625   41.416  401.047   52.956  469.489   66.461  569.242 38.764  613.470 45.191  -44.22803      59.53925 
1 1 1 0   -4  22 o 398.482 31.866  195.923   30.401  0.0000    0.0000  195.923   30.401  ?       ?       398.482 31.866  0.000000       31.86610 
1 1 1 0   -4  23 o 707.597 40.308  623.732   68.574  589.807   79.996  717.740   133.166 683.108 48.828  731.060 76.585  -47.95221      90.82684 
1 1 1 0   -4  24 o 117.963 21.240  17.460    5.8266  20.722    6.5943  5.8466    12.442  128.620 22.028  92.868  36.979  35.75293       43.04315 
1 1 1 0   -4  25 o 287.739 28.561  102.957   19.579  102.957   19.579  0.0000    0.0000  287.739 28.561  ?       ?       0.000000       28.56142 
1 1 1 0   -4  26 o 352.472 19.705  152.314   16.701  148.334   20.160  161.019   29.818  346.452 24.256  356.656 35.084  -10.20444      42.65231 
1 1 1 0   -4  27 o 90.245  22.990  10.419    5.0222  10.026    5.5534  12.184    11.767  88.769  24.906  103.907 37.115  -15.13807      44.69656 
1 1 1 0   -4  28 o 61.241  28.616  -9.2747   10.479  0.0000    0.0000  -9.2747   10.479  ?       ?       61.241  28.616  0.000000       28.61594 
1 1 1 0   -4  29 o 135.375 18.699  22.999    5.9483  22.977    7.3403  23.040    10.152  133.894 23.568  131.502 32.231  2.392059       39.92845 
1 1 1 0   -4  30 o 59.374  23.148  2.8924    4.7845  4.2457    5.4070  -1.9908   10.271  66.087  24.894  69.709  30.861  -3.622795      39.65017 
1 1 1 0   -4  31 f 67.964  24.524  5.0980    5.1524  5.0980    5.1524  0.0000    0.0000  67.964  24.524  ?       ?       0.000000       24.52435 
1 1 1 0   -4  32 o 46.621  19.945  0.1298    3.9903  -0.7085   4.4956  3.2426    8.6630  47.139  20.660  72.919  30.173  -25.77979      36.56796 
1 1 1 0   -4  33 o 117.253 19.996  17.840    5.4577  21.421    6.9047  11.876    8.9096  127.289 23.328  94.506  32.398  32.78250       39.92305 
1 1 1 0   -4  34 o 67.708  26.746  4.2428    6.4599  -34.4031  45.384  5.0420    6.5263  104.143 51.259  70.148  27.121  33.99547       57.99208 
1 1 1 0   -4  35 o 109.090 20.906  15.782    5.3058  17.739    6.4533  11.698    9.3211  114.271 24.149  92.710  33.042  21.56135       40.92573 
1 1 1 0   -3  1  o 329.973 19.448  132.526   15.424  0.0000    0.0000  132.526   15.424  ?       ?       329.973 19.448  0.000000       19.44777 
1 1 1 0   -3  2  o 322.478 12.408  125.965   9.6420  128.484   15.081  124.224   12.540  324.903 19.314  319.837 16.293  5.066254       25.26828 
1 1 1 0   -3  3  o 109.410 9.1749  14.567    2.4012  16.451    4.7441  13.918    2.7841  115.205 17.616  106.736 10.960  8.468834       20.74694 
1 1 1 0   -3  4  o 1080.16 61.146  1480.50   158.802 1480.50   158.802 0.0000    0.0000  1080.16 61.146  ?       ?       0.000000       61.14556 
1 1 1 0   -3  5  o 795.801 35.121  778.118   67.310  1069.26   107.970 593.038   86.086  926.024 48.463  687.073 52.290  238.9509       71.29502 
1 1 1 0   -3  6  o 26.409  10.817  0.2754    1.0986  2.0747    1.9887  -0.5148   1.3180  43.898  15.294  24.721  10.994  19.17665       18.83562 
1 1 1 0   -3  7  o 666.915 26.591  542.669   42.728  542.885   51.301  542.181   77.206  665.459 32.026  658.372 48.923  7.086609       58.47291 
1 1 1 0   -3  8  o 550.135 39.978  374.770   52.734  0.0000    0.0000  374.770   52.734  ?       ?       550.135 39.978  0.000000       39.97763 
1 1 1 0   -3  9  o 88.875  10.679  9.6870    2.2454  11.148    4.2454  9.1194    2.6458  94.153  19.325  85.827  13.190  8.326675       23.39716 
1 1 1 0   -3  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -3  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -3  12 o 599.294 24.556  439.961   35.453  438.363   49.697  441.617   50.591  593.860 34.816  595.813 35.329  -1.952881      49.60139 
1 1 1 0   -3  13 o 1153.45 53.573  1725.19   148.777 1707.09   190.385 1753.58   238.437 1119.02 70.835  1094.63 91.049  24.39087       115.3581 
1 1 1 0   -3  14 o 78.850  22.052  7.8139    4.3610  0.0000    0.0000  7.8139    4.3610  ?       ?       78.850  22.052  0.000000       22.05155 
1 1 1 0   -3  15 o 749.527 32.233  695.115   58.190  720.569   103.795 683.447   70.272  743.046 58.327  738.670 39.549  4.376160       70.47145 
1 1 1 0   -3  16 o 180.867 14.849  39.905    6.4270  41.198    8.6460  38.308    9.6085  183.051 19.883  175.839 23.199  7.212234       30.55395 
1 1 1 0   -3  17 o 253.177 16.966  78.023    10.310  71.972    14.215  84.740    14.977  241.951 24.680  262.878 23.859  -20.92673      34.32706 
1 1 1 0   -3  18 o 616.734 43.454  471.192   64.287  471.192   64.287  0.0000    0.0000  616.734 43.454  ?       ?       0.000000       43.45448 
1 1 1 0   -3  19 o 393.155 23.627  188.401   22.323  167.804   28.826  219.257   35.282  369.280 32.670  421.962 34.947  -52.68192      47.83980 
1 1 1 0   -3  20 f 296.782 16.215  106.984   11.574  113.676   13.711  90.399    21.585  305.652 18.670  269.722 33.895  35.92969       38.69662 
1 1 1 0   -3  21 o 90.359  32.150  8.6437    8.8214  0.0000    0.0000  8.6437    8.8214  ?       ?       90.359  32.150  0.000000       32.14991 
1 1 1 0   -3  22 o 462.912 24.801  261.973   27.615  190.180   76.137  272.849   29.633  368.691 86.957  472.134 26.099  -103.4422      90.78933 
1 1 1 0   -3  23 o 85.730  22.819  9.2708    4.8061  10.614    5.3461  3.6119    10.973  91.614  23.918  84.321  34.319  7.292610       41.83160 
1 1 1 0   -3  24 o 474.613 40.194  283.254   45.623  283.254   45.623  0.0000    0.0000  474.613 40.194  ?       ?       0.000000       40.19379 
1 1 1 0   -3  25 o 206.898 19.080  52.612    9.4232  56.927    11.972  45.586    15.278  214.330 23.523  188.511 34.852  25.81883       42.04758 
1 1 1 0   -3  26 o 108.005 21.302  14.781    5.3570  12.057    6.1453  23.402    10.932  97.118  25.782  134.078 33.791  -36.96021      42.50378 
1 1 1 0   -3  27 o 209.515 31.095  56.194    15.252  0.0000    0.0000  56.194    15.252  ?       ?       209.515 31.095  0.000000       31.09458 
1 1 1 0   -3  28 o 321.140 22.416  128.399   17.270  126.151   24.018  130.805   24.851  313.337 32.209  318.789 32.755  -5.452118      45.93781 
1 1 1 0   -3  29 o 273.971 20.934  93.690    13.742  96.689    18.935  90.352    19.974  274.297 29.033  263.345 32.078  10.95267       43.26535 
1 1 1 0   -3  30 o 187.084 27.660  45.526    12.117  45.526    12.117  0.0000    0.0000  187.084 27.660  ?       ?       0.000000       27.66016 
1 1 1 0   -3  31 o 259.892 20.539  85.202    12.782  96.115    17.480  72.660    18.739  272.033 26.970  231.040 34.664  40.99391       43.92060 
1 1 1 0   -3  32 o 246.385 20.557  77.228    12.117  85.570    16.500  67.465    17.851  254.677 27.259  220.273 34.717  34.40480       44.13977 
1 1 1 0   -3  33 o 193.589 22.132  48.621    10.158  0.0000    0.0000  48.621    10.158  ?       ?       193.589 22.132  0.000000       22.13250 
1 1 1 0   -3  34 f 111.097 19.972  16.194    5.1598  19.446    6.6892  11.415    8.1078  120.124 23.907  91.443  30.914  28.68085       39.07943 
1 1 1 0   -2  1  o 410.890 16.499  204.841   16.333  193.114   23.115  216.534   23.082  397.758 24.186  421.524 22.766  -23.76645      33.21526 
1 1 1 0   -2  2  o 56.936  7.2571  3.9792    0.9749  4.6146    1.1802  2.6142    1.7298  61.261  8.1843  46.427  14.152  14.83459       16.34828 
1 1 1 0   -2  3  o 504.747 28.798  311.808   34.947  311.808   34.947  0.0000    0.0000  504.747 28.798  ?       ?       0.000000       28.79776 
1 1 1 0   -2  4  f 718.219 52.269  647.699   90.011  647.699   90.011  0.0000    0.0000  718.219 52.269  ?       ?       0.000000       52.26850 
1 1 1 0   -2  5  o 1348.89 62.244  2310.78   202.155 2632.96   233.189 1336.26   405.564 1433.76 67.558  843.969 201.783 589.7872       212.7921 
1 1 1 0   -2  6  o 95.540  8.6475  11.119    1.9730  10.524    4.0806  11.301    2.2540  91.471  19.096  96.195  9.8443  -4.724159      21.48411 
1 1 1 0   -2  7  o 1205.67 85.048  1926.47   245.966 0.0000    0.0000  1926.47   245.966 ?       ?       1205.67 85.048  0.000000       85.04775 
1 1 1 0   -2  8  o 587.900 27.009  422.039   38.233  412.041   62.029  428.164   48.552  575.073 45.037  590.132 34.225  -15.05878      56.56585 
1 1 1 0   -2  9  o 411.849 23.327  206.971   23.099  202.481   32.382  211.622   32.961  405.067 33.409  414.212 33.239  -9.145355      47.12777 
1 1 1 0   -2  10 o 109.526 17.728  14.919    4.5275  14.919    4.5275  0.0000    0.0000  109.526 17.728  ?       ?       0.000000       17.72787 
1 1 1 0   -2  11 o 415.218 28.358  212.176   28.256  212.902   32.862  210.119   55.346  414.501 33.114  400.996 58.926  13.50491       67.59287 
1 1 1 0   -2  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -2  13 o 445.326 35.677  248.589   38.036  0.0000    0.0000  248.589   38.036  ?       ?       445.326 35.677  0.000000       35.67683 
1 1 1 0   -2  14 o 452.482 26.337  252.230   28.647  0.0000    0.0000  252.230   28.647  ?       ?       452.482 26.337  0.000000       26.33747 
1 1 1 0   -2  15 o 230.980 15.985  65.056    8.8590  70.066    12.411  59.851    12.649  238.764 21.770  220.027 24.213  18.73688       32.56062 
1 1 1 0   -2  16 o 49.785  16.977  2.7606    2.4457  0.8353    2.8494  8.1477    4.7663  42.926  17.482  80.875  23.203  -37.94929      29.05174 
1 1 1 0   -2  17 o 409.091 33.720  206.285   33.008  206.285   33.008  0.0000    0.0000  409.091 33.720  ?       ?       0.000000       33.71999 
1 1 1 0   -2  18 o 1327.02 62.919  2223.62   201.003 2182.23   321.194 2250.26   257.700 1264.71 106.174 1315.55 81.539  -50.83936      133.8716 
1 1 1 0   -2  19 o 214.225 18.043  55.991    9.2450  61.063    12.787  50.435    13.382  222.903 24.146  201.591 28.272  21.31143       37.18042 
1 1 1 0   -2  20 o 119.476 28.117  18.098    7.9743  0.0000    0.0000  18.098    7.9743  ?       ?       119.476 28.117  0.000000       28.11740 
1 1 1 0   -2  21 o 176.384 17.144  38.070    7.2085  34.061    9.5361  43.415    11.011  165.481 24.618  187.171 24.991  -21.68971      35.07967 
1 1 1 0   -2  22 o 56.235  20.700  3.0367    3.6970  4.9414    4.3049  -2.3157   7.2165  66.275  22.525  58.496  25.884  7.778885       34.31276 
1 1 1 0   -2  23 o 789.961 49.481  791.473   93.894  791.473   93.894  0.0000    0.0000  789.961 49.481  ?       ?       0.000000       49.48090 
1 1 1 0   -2  24 o 29.484  14.193  -4.5390   2.9827  -5.3813   3.4034  -1.7497   6.1935  31.155  15.038  54.620  24.083  -23.46462      28.39237 
1 1 1 0   -2  25 f 227.348 19.063  63.485    10.367  77.443    14.424  48.571    14.910  250.042 24.197  195.123 32.815  54.91896       40.77169 
1 1 1 0   -2  26 o 236.568 26.177  70.034    14.700  0.0000    0.0000  70.034    14.700  ?       ?       236.568 26.177  0.000000       26.17655 
1 1 1 0   -2  27 o 55.629  19.674  3.3301    3.2989  2.8213    3.6156  5.8586    8.0597  54.680  20.407  79.563  30.296  -24.88298      36.52814 
1 1 1 0   -2  28 f 268.166 20.516  89.382    13.182  85.526    18.743  93.156    18.542  257.774 30.721  270.094 28.884  -12.32001      42.16756 
1 1 1 0   -2  29 o 89.376  24.357  10.366    5.3979  10.366    5.3979  0.0000    0.0000  89.376  24.357  ?       ?       0.000000       24.35660 
1 1 1 0   -2  30 o 68.726  21.969  5.8495    4.1166  5.8435    4.7544  5.8672    8.2283  69.935  23.673  78.727  30.449  -8.792435      38.56869 
1 1 1 0   -2  31 o 304.294 20.577  116.939   15.028  121.145   23.933  114.201   19.309  299.065 33.735  295.790 27.349  3.274902       43.42815 
1 1 1 0   -2  32 o 141.443 20.840  25.849    6.9035  0.0000    0.0000  25.849    6.9035  ?       ?       141.443 20.840  0.000000       20.84042 
1 1 1 0   -2  33 o 210.203 18.140  56.078    9.1158  58.848    12.690  53.125    13.103  210.567 25.481  198.010 28.206  12.55765       38.01149 
1 1 1 0   -2  34 o 67.017  21.732  5.7502    4.0186  3.6889    4.9306  9.8286    6.9355  61.218  23.599  85.529  28.589  -24.31048      37.07109 
1 1 1 0   -1  1  o 196.379 85.649  -0.7643   76.446  -0.1621   105.879 -1.4202   110.492 227.296 99.919  230.907 101.768 -3.611649      142.6200 
1 1 1 0   -1  2  o 978.190 36.787  1176.80   86.722  1204.61   105.021 1117.19   153.757 985.653 44.247  931.857 68.830  53.79578       81.82536 
1 1 1 0   -1  3  o 437.967 20.698  233.336   21.823  233.336   21.823  0.0000    0.0000  437.967 20.698  ?       ?       0.000000       20.69807 
1 1 1 0   -1  4  o 7.2663  3.5469  -0.3836   0.2039  -0.2513   0.4018  -0.4294   0.2366  12.956  5.8881  7.9136  3.8536  5.042469       7.037033 
1 1 1 0   -1  5  o 137.697 10.173  23.043    3.3579  22.562    4.7067  23.541    4.7922  135.752 14.590  138.708 14.526  -2.955826      20.58775 
1 1 1 0   -1  6  o 1165.40 77.608  1773.50   217.110 0.0000    0.0000  1773.50   217.110 ?       ?       1165.40 77.608  0.000000       77.60761 
1 1 1 0   -1  7  f 331.725 20.118  134.015   16.036  130.160   22.672  137.874   22.685  325.313 29.177  335.064 28.308  -9.750366      40.65217 
1 1 1 0   -1  8  o 457.881 24.932  255.878   27.456  234.320   38.892  277.297   38.766  435.099 37.387  474.524 34.066  -39.42569      50.57940 
1 1 1 0   -1  9  o 454.262 36.406  255.396   39.592  255.396   39.592  0.0000    0.0000  454.262 36.406  ?       ?       0.000000       36.40567 
1 1 1 0   -1  10 o 299.218 22.319  109.553   16.007  109.553   16.007  0.0000    0.0000  299.218 22.319  ?       ?       0.000000       22.31885 
1 1 1 0   -1  11 f 778.981 32.060  748.468   60.165  703.974   85.257  792.607   84.916  745.929 47.591  793.925 44.481  -47.99609      65.14141 
1 1 1 0   -1  12 o 325.619 22.594  130.173   17.651  135.111   19.775  110.820   39.149  331.174 24.916  287.047 58.480  44.12665       63.56658 
1 1 1 0   -1  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   -1  14 o 158.856 13.647  30.822    5.1831  29.952    7.3001  31.706    7.3604  155.551 19.894  160.197 19.428  -4.645706      27.80658 
1 1 1 0   -1  15 o 441.223 21.018  237.566   22.324  236.493   28.322  239.327   36.278  438.727 26.868  438.888 34.516  -0.1605835     43.74033 
1 1 1 0   -1  16 o 385.073 29.486  182.334   27.204  182.334   27.204  0.0000    0.0000  385.073 29.486  ?       ?       0.000000       29.48623 
1 1 1 0   -1  17 o 378.670 23.108  174.834   21.025  162.598   30.491  185.924   29.029  362.685 35.268  388.993 31.172  -26.30792      47.06903 
1 1 1 0   -1  18 o 243.336 18.122  72.126    10.570  68.534    15.215  75.476    14.694  235.797 27.227  247.996 24.878  -12.19934      36.88138 
1 1 1 0   -1  19 o 82.357  24.015  8.3956    5.0675  0.0000    0.0000  8.3956    5.0675  ?       ?       82.357  24.015  0.000000       24.01478 
1 1 1 0   -1  20 o 536.919 33.113  354.449   42.714  368.441   70.462  346.320   53.708  539.104 54.904  527.602 42.525  11.50153       69.44611 
1 1 1 0   -1  21 o 227.994 18.072  63.454    9.8658  67.086    14.109  59.978    13.801  233.234 25.470  220.181 26.495  13.05240       36.75153 
1 1 1 0   -1  22 o 858.985 71.892  975.972   147.723 975.972   147.723 0.0000    0.0000  858.985 71.892  ?       ?       0.000000       71.89203 
1 1 1 0   -1  23 o 134.867 18.869  22.535    5.9757  22.588    6.5411  22.269    14.693  134.671 20.787  133.428 41.351  1.242935       46.28217 
1 1 1 0   -1  24 o 698.164 32.428  605.128   54.508  593.657   91.466  611.446   67.879  672.666 56.854  696.431 40.547  -23.76495      69.83144 
1 1 1 0   -1  25 o 109.922 24.049  15.413    6.2042  0.0000    0.0000  15.413    6.2042  ?       ?       109.922 24.049  0.000000       24.04900 
1 1 1 0   -1  26 o 69.482  19.124  6.0957    3.3087  5.0969    3.8374  8.9897    6.5320  65.400  21.239  85.921  27.694  -20.52081      34.90045 
1 1 1 0   -1  27 o 40.809  18.012  -0.9938   3.4730  0.6115    4.2078  -4.4247   6.1514  49.799  20.850  49.016  22.561  0.7827110      30.72016 
1 1 1 0   -1  28 o 105.162 24.528  14.367    6.1126  14.367    6.1126  0.0000    0.0000  105.162 24.528  ?       ?       0.000000       24.52814 
1 1 1 0   -1  29 o 161.684 17.384  32.596    6.6792  38.754    9.2855  25.992    9.6148  174.691 22.542  140.118 29.364  34.57303       37.01825 
1 1 1 0   -1  30 o 317.243 19.320  125.890   14.727  127.155   25.700  125.271   17.971  306.792 35.343  313.578 23.918  -6.786896      42.67566 
1 1 1 0   -1  31 o 128.050 26.851  21.964    8.0354  0.0000    0.0000  21.964    8.0354  ?       ?       128.050 26.851  0.000000       26.85149 
1 1 1 0   -1  32 o 158.813 17.496  31.938    6.5972  37.929    8.9501  24.811    9.7626  170.926 22.214  133.408 30.917  37.51802       38.06958 
1 1 1 0   -1  33 o 114.470 19.274  17.048    5.1376  20.252    6.6789  12.405    8.0405  123.122 23.323  94.762  30.741  28.36010       38.58727 
1 1 1 0   -1  34 o 55.995  22.487  2.4018    4.6410  2.4018    4.6410  0.0000    0.0000  55.995  22.487  ?       ?       0.000000       22.48720 
1 1 1 0   0   1  o 2.4092  1.1392  -0.0208   0.0175  0.0000    0.0000  -0.0208   0.0175  ?       ?       2.4092  1.1392  0.000000       1.139248 
1 1 1 0   0   2  o 1132.67 77.338  1674.13   210.214 1674.13   210.214 0.0000    0.0000  1132.67 77.338  ?       ?       0.000000       77.33758 
1 1 1 0   0   3  o 758.013 30.332  702.919   55.396  831.430   78.584  575.981   78.101  820.665 39.782  679.209 47.937  141.4561       62.29401 
1 1 1 0   0   4  o 337.668 16.722  138.468   13.589  143.555   23.009  135.743   16.840  341.991 28.116  333.738 21.007  8.252533       35.09731 
1 1 1 0   0   5  o 1599.16 125.499 3725.97   480.640 0.0000    0.0000  3725.97   480.640 ?       ?       1599.16 125.499 0.000000       125.4987 
1 1 1 0   0   6  f 519.040 26.163  328.897   32.679  295.898   46.546  360.971   45.890  488.590 39.805  541.388 35.303  -52.79767      53.20437 
1 1 1 0   0   7  o 88.879  9.8890  9.6653    2.0860  8.9683    3.1264  10.225    2.8006  84.694  15.873  91.004  13.126  -6.309746      20.59755 
1 1 1 0   0   8  o 1963.69 97.409  5261.83   460.355 4753.73   592.273 6037.31   731.687 1761.13 140.463 1931.28 158.316 -170.1443      211.6457 
1 1 1 0   0   9  o 1842.25 245.942 7731.24   1066.56 7731.24   1066.56 0.0000    0.0000  1842.25 245.942 ?       ?       0.000000       245.9417 
1 1 1 0   0   10 o 377.488 21.669  173.986   19.665  201.665   33.081  158.860   24.455  403.218 34.308  359.152 28.436  44.06680       44.56042 
1 1 1 0   0   11 f 146.736 12.595  26.268    4.4188  29.702    6.3967  23.134    6.1114  155.423 17.343  136.629 19.044  18.79468       25.75754 
1 1 1 0   0   12 o 517.036 40.365  337.564   49.987  0.0000    0.0000  337.564   49.987  ?       ?       517.036 40.365  0.000000       40.36515 
1 1 1 0   0   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   0   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   0   15 o 339.262 29.754  142.102   24.124  142.102   24.124  0.0000    0.0000  339.262 29.754  ?       ?       0.000000       29.75423 
1 1 1 0   0   16 o 1109.52 59.283  1559.80   158.221 1428.07   225.523 1687.47   222.035 1028.38 91.800  1130.39 81.916  -102.0040      123.0347 
1 1 1 0   0   17 o 508.067 23.067  314.086   28.220  280.302   47.322  332.731   35.155  475.573 41.636  521.998 27.998  -46.42435      50.17387 
1 1 1 0   0   18 o 363.479 27.919  161.769   24.312  0.0000    0.0000  161.769   24.312  ?       ?       363.479 27.919  0.000000       27.91904 
1 1 1 0   0   19 o 230.392 16.318  64.604    9.0178  56.314    13.171  71.919    12.372  213.548 26.089  242.483 21.352  -28.93494      33.71254 
1 1 1 0   0   20 o 309.772 18.945  116.859   14.100  119.916   23.949  115.237   17.444  311.256 32.341  306.840 23.732  4.416595       40.11481 
1 1 1 0   0   21 o 223.621 16.533  60.957    8.8629  54.082    12.874  67.151    12.220  208.957 26.086  233.956 21.889  -24.99910      34.05256 
1 1 1 0   0   22 o 148.244 13.911  26.855    4.9206  26.855    4.9206  0.0000    0.0000  148.244 13.911  ?       ?       0.000000       13.91130 
1 1 1 0   0   23 o 385.011 23.531  181.764   21.768  167.977   33.391  191.953   28.706  365.332 38.433  393.674 30.439  -28.34174      49.02701 
1 1 1 0   0   24 o 278.152 16.220  94.385    10.845  87.351    19.374  97.596    13.088  263.853 31.005  282.245 19.324  -18.39246      36.53339 
1 1 1 0   0   25 o 172.292 21.958  36.993    8.9263  0.0000    0.0000  36.993    8.9263  ?       ?       172.292 21.958  0.000000       21.95818 
1 1 1 0   0   26 o 281.609 20.214  97.894    13.651  110.530   20.990  88.632    17.971  295.638 29.816  264.970 28.543  30.66815       41.27540 
1 1 1 0   0   27 o 224.251 16.132  61.867    8.6754  70.734    15.196  57.579    10.567  236.015 27.164  215.017 20.608  20.99788       34.09627 
1 1 1 0   0   28 o 78.500  23.997  7.7778    4.9690  7.7778    4.9690  0.0000    0.0000  78.500  23.997  ?       ?       0.000000       23.99726 
1 1 1 0   0   29 o 101.716 19.376  13.250    4.5844  18.748    5.7400  3.5632    7.6184  121.185 20.339  71.298  28.749  49.88659       35.21603 
1 1 1 0   0   30 f 104.196 29.299  14.613    7.6767  0.0000    0.0000  14.613    7.6767  ?       ?       104.196 29.299  0.000000       29.29943 
1 1 1 0   0   31 o 93.735  19.505  11.436    4.2700  14.794    5.7247  7.2263    6.4109  105.702 23.081  77.479  27.423  28.22337       35.84405 
1 1 1 0   0   32 o 191.760 18.512  46.744    8.4638  49.545    11.870  43.846    12.072  192.867 26.166  179.543 28.825  13.32376       38.93045 
1 1 1 0   0   33 o 102.756 17.058  13.607    4.0835  13.607    4.0835  0.0000    0.0000  102.756 17.058  ?       ?       0.000000       17.05846 
1 1 1 0   1   0  o 163.520 70.111  2.9129    49.512  8.3882    85.921  0.1910    60.581  212.359 91.718  177.167 76.766  35.19231       119.6043 
1 1 1 0   1   1  o 1061.57 77.462  1471.50   197.160 1471.50   197.160 0.0000    0.0000  1061.57 77.462  ?       ?       0.000000       77.46241 
1 1 1 0   1   2  o 369.539 19.298  166.080   17.157  254.185   24.293  78.397    24.235  456.921 22.088  248.895 41.812  208.0261       47.28775 
1 1 1 0   1   3  o 17.644  6.6320  0.2736    0.3833  0.2901    0.5496  0.2580    0.5349  20.095  7.8419  19.587  7.7089  0.5078068      10.99650 
1 1 1 0   1   4  o 200.605 17.050  49.107    8.1792  0.0000    0.0000  49.107    8.1792  ?       ?       200.605 17.050  0.000000       17.04970 
1 1 1 0   1   5  o 973.844 48.513  1182.29   113.698 1218.03   161.196 1146.91   160.394 972.914 69.077  942.308 71.027  30.60687       99.07831 
1 1 1 0   1   6  f 331.720 16.923  133.665   13.508  124.562   17.151  148.538   21.923  319.429 22.381  348.272 26.267  -28.84256      34.50912 
1 1 1 0   1   7  o 403.036 21.221  197.763   20.575  188.034   29.768  206.663   28.471  390.879 31.820  410.566 28.909  -19.68674      42.99100 
1 1 1 0   1   8  o 326.168 25.284  130.346   19.754  130.346   19.754  0.0000    0.0000  326.168 25.284  ?       ?       0.000000       25.28362 
1 1 1 0   1   9  o 111.348 10.533  15.127    2.7979  14.868    3.8929  15.403    4.0240  109.764 15.089  111.719 15.323  -1.954941      21.50524 
1 1 1 0   1   10 f 736.286 37.121  673.289   65.773  683.157   94.277  663.932   91.805  730.564 53.831  720.687 53.138  9.877441       75.63969 
1 1 1 0   1   11 o 38.060  12.739  1.6470    1.3769  0.0000    0.0000  1.6470    1.3769  ?       ?       38.060  12.739  0.000000       12.73903 
1 1 1 0   1   12 f 89.510  10.926  9.8441    2.3122  11.487    3.4995  8.5712    3.0803  96.037  15.630  82.608  16.023  13.42935       22.38439 
1 1 1 0   1   13 o 208.918 14.283  53.191    7.1607  58.415    26.195  52.769    7.4443  209.289 52.059  207.993 14.924  1.295746       54.15600 
1 1 1 0   1   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   1   15 o 153.086 12.704  28.552    4.6530  29.472    7.0268  27.833    6.2093  154.652 19.235  150.514 17.408  4.138107       25.94269 
1 1 1 0   1   16 o 75.375  12.746  7.0605    2.2369  8.7365    3.2083  5.4750    3.1205  83.490  16.502  66.331  18.690  17.15853       24.93288 
1 1 1 0   1   17 o 106.479 12.570  13.899    3.1692  17.694    4.6854  10.699    4.3028  119.755 16.656  92.189  19.916  27.56615       25.96271 
1 1 1 0   1   18 o 105.513 17.907  13.859    4.3987  0.0000    0.0000  13.859    4.3987  ?       ?       105.513 17.907  0.000000       17.90726 
1 1 1 0   1   19 o 97.570  13.126  11.724    3.0136  17.721    4.3522  6.2006    4.1770  120.004 15.375  71.510  22.028  48.49417       26.86320 
1 1 1 0   1   20 o 54.868  15.833  3.7246    2.2131  3.1379    3.0156  4.4096    3.2582  53.956  18.831  61.018  19.549  -7.061687      27.14363 
1 1 1 0   1   21 o 254.301 26.935  79.877    16.286  79.877    16.286  0.0000    0.0000  254.301 26.935  ?       ?       0.000000       26.93505 
1 1 1 0   1   22 o 76.971  17.814  7.4836    3.2446  1.9373    4.2816  14.966    4.9729  54.745  21.727  109.315 19.561  -54.57016      29.23545 
1 1 1 0   1   23 o 202.662 20.866  50.613    10.064  61.357    12.458  30.434    17.073  222.778 23.517  153.203 43.903  69.57542       49.80466 
1 1 1 0   1   24 o 56.175  21.860  2.4221    4.2609  0.0000    0.0000  2.4221    4.2609  ?       ?       56.175  21.860  0.000000       21.86031 
1 1 1 0   1   25 o 58.217  18.290  4.1001    2.8640  2.8709    3.6002  6.2187    4.7265  54.899  20.387  72.221  23.579  -17.32254      31.17112 
1 1 1 0   1   26 o 126.680 15.083  19.849    4.5224  11.124    6.4261  28.409    6.3655  93.291  26.997  151.283 17.767  -57.99183      32.31842 
1 1 1 0   1   27 o 100.923 22.167  13.120    5.2530  13.120    5.2530  0.0000    0.0000  100.923 22.167  ?       ?       0.000000       22.16703 
1 1 1 0   1   28 o 80.373  21.255  8.3330    4.1868  9.5431    4.6093  2.6255    10.010  85.841  22.108  77.071  32.207  8.770073       39.06421 
1 1 1 0   1   29 o 101.751 17.767  13.175    4.2057  12.200    5.3460  14.757    6.8127  96.509  23.227  105.434 26.732  -8.925629      35.41268 
1 1 1 0   1   30 o 92.662  30.106  11.253    7.7101  0.0000    0.0000  11.253    7.7101  ?       ?       92.662  30.106  0.000000       30.10609 
1 1 1 0   1   31 o 46.886  19.317  1.0549    3.5303  -3.0825   4.2326  10.512    6.3991  40.217  18.583  88.723  27.253  -48.50634      32.98613 
1 1 1 0   1   32 o 124.551 60.525  -4.8032   57.543  -4.8032   57.543  0.0000    0.0000  124.551 60.525  ?       ?       0.000000       60.52523 
1 1 1 0   1   33 o 69.651  24.570  5.9226    5.1429  6.4335    5.8954  4.2959    10.520  72.884  26.242  78.198  32.869  -5.313919      42.05948 
1 1 1 0   2   0  o 129.395 17.269  20.644    5.2601  20.644    5.2601  0.0000    0.0000  129.395 17.269  ?       ?       0.000000       17.26910 
1 1 1 0   2   1  o 269.540 16.228  88.312    10.511  104.728   14.877  71.948    14.853  292.951 21.178  241.758 25.849  51.19333       33.41681 
1 1 1 0   2   2  f 621.866 31.052  473.748   46.471  477.405   65.700  470.087   65.741  619.664 44.207  614.714 44.601  4.949524       62.79749 
1 1 1 0   2   3  o 1253.52 93.558  2118.51   281.091 0.0000    0.0000  2118.51   281.091 ?       ?       1253.52 93.558  0.000000       93.55808 
1 1 1 0   2   4  o 230.324 13.913  64.429    7.7003  67.587    10.931  61.319    10.849  235.263 19.419  223.886 20.292  11.37691       28.08634 
1 1 1 0   2   5  o 695.697 33.974  594.294   56.890  577.158   80.547  611.352   80.362  679.189 49.461  699.891 47.848  -20.70215      68.81732 
1 1 1 0   2   6  o 387.828 20.151  183.001   18.803  179.117   26.737  186.801   26.447  382.027 29.211  390.383 28.252  -8.356567      40.63826 
1 1 1 0   2   7  o 799.153 56.709  808.487   108.700 808.487   108.700 0.0000    0.0000  799.153 56.709  ?       ?       0.000000       56.70872 
1 1 1 0   2   8  o 701.582 40.731  611.172   68.693  623.476   84.289  586.839   118.537 703.769 49.933  665.963 75.031  37.80554       90.12725 
1 1 1 0   2   9  o 342.159 19.168  142.686   15.771  132.635   23.010  151.591   21.658  327.699 29.396  351.396 25.707  -23.69693      39.05091 
1 1 1 0   2   10 o 529.111 36.295  349.033   46.082  0.0000    0.0000  349.033   46.082  ?       ?       529.111 36.295  0.000000       36.29469 
1 1 1 0   2   11 o 334.303 18.018  136.381   14.488  127.516   18.768  149.458   22.793  321.773 24.340  347.624 27.380  -25.85056      36.63467 
1 1 1 0   2   12 o 440.445 23.115  237.924   24.493  239.536   36.003  236.536   33.419  437.829 34.335  436.046 31.967  1.783295       46.91297 
1 1 1 0   2   13 o 463.946 24.758  264.002   27.630  250.781   40.655  275.350   37.666  447.379 38.000  470.857 33.350  -23.47809      50.55948 
1 1 1 0   2   14 o 259.256 49.589  87.003    29.907  87.003    29.907  0.0000    0.0000  259.256 49.589  ?       ?       0.000000       49.58857 
1 1 1 0   2   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   2   16 o 950.167 47.666  1119.74   108.993 1091.04   156.476 1146.78   151.906 923.265 70.739  949.642 66.681  -26.37677      97.21329 
1 1 1 0   2   17 o 150.257 16.127  27.642    5.7587  0.0000    0.0000  27.642    5.7587  ?       ?       150.257 16.127  0.000000       16.12697 
1 1 1 0   2   18 o 55.822  14.092  3.9174    1.8991  4.4114    2.9757  3.5779    2.4669  60.387  18.591  54.538  16.950  5.849518       25.15845 
1 1 1 0   2   19 o 540.283 28.902  357.537   37.562  330.358   55.722  380.172   50.852  513.834 45.384  554.218 38.240  -40.38464      59.34681 
1 1 1 0   2   20 o 369.878 33.213  169.331   29.343  169.331   29.343  0.0000    0.0000  369.878 33.213  ?       ?       0.000000       33.21272 
1 1 1 0   2   21 o 116.594 17.584  16.866    4.7958  44.070    28.720  16.086    4.8641  185.175 57.880  113.674 18.349  71.50021       60.71910 
1 1 1 0   2   22 o 398.709 29.760  196.609   28.439  102.565   68.635  216.102   31.248  268.387 89.941  417.615 31.219  -149.2274      95.20545 
1 1 1 0   2   23 f 72.282  21.583  6.4630    4.0531  0.0000    0.0000  6.4630    4.0531  ?       ?       72.282  21.583  0.000000       21.58300 
1 1 1 0   2   24 o 271.647 17.638  90.400    11.505  99.812    18.930  84.888    14.487  282.429 28.136  261.802 23.159  20.62711       36.44198 
1 1 1 0   2   25 o 318.892 20.640  125.475   15.805  105.308   25.354  138.294   20.213  284.798 37.808  333.068 25.327  -48.27020      45.50708 
1 1 1 0   2   26 f 66.095  23.702  4.6809    4.8041  4.6809    4.8041  0.0000    0.0000  66.095  23.702  ?       ?       0.000000       23.70215 
1 1 1 0   2   27 o 53.457  18.701  3.1584    2.9749  -2.9492   4.9055  6.7110    3.7413  44.870  20.462  72.574  20.471  -27.70402      28.94397 
1 1 1 0   2   28 o 174.368 16.567  37.791    6.8905  29.138    11.142  43.150    8.7683  147.124 32.260  185.291 19.913  -38.16679      37.91058 
1 1 1 0   2   29 o 63.479  23.472  4.1915    4.7627  0.0000    0.0000  4.1915    4.7627  ?       ?       63.479  23.472  0.000000       23.47205 
1 1 1 0   2   30 o 44.366  18.604  0.5697    3.3577  -4.2863   5.0976  4.2909    4.4624  43.012  20.052  62.613  22.791  -19.60109      30.35624 
1 1 1 0   2   31 o 84.603  17.915  9.3032    3.5452  7.9307    5.8771  10.088    4.4449  78.716  26.318  87.276  21.288  -8.560272      33.85012 
1 1 1 0   2   32 o 52.585  23.118  -0.6370   5.6692  -0.6370   5.6692  0.0000    0.0000  52.585  23.118  ?       ?       0.000000       23.11822 
1 1 1 0   3   0  o 103.864 11.615  13.207    2.8628  14.891    4.0764  11.568    4.0214  109.773 15.839  96.155  17.984  13.61794       23.96457 
1 1 1 0   3   1  o 1061.13 52.303  1410.11   133.578 1429.13   188.901 1391.10   188.915 1048.52 75.121  1033.30 76.266  15.22388       107.0503 
1 1 1 0   3   2  o 734.473 52.567  677.393   92.596  0.0000    0.0000  677.393   92.596  ?       ?       734.473 52.567  0.000000       52.56723 
1 1 1 0   3   3  o 304.368 25.004  113.467   18.211  0.0000    0.0000  113.467   18.211  ?       ?       304.368 25.004  0.000000       25.00379 
1 1 1 0   3   4  o 976.122 47.835  1186.64   112.385 1192.36   158.932 1180.92   158.942 962.903 68.821  957.938 69.192  4.964905       97.59045 
1 1 1 0   3   5  o 22.495  8.6721  0.3936    0.6659  1.0758    0.9507  -0.2634   0.9329  31.112  10.585  21.335  9.3791  9.776634       14.14247 
1 1 1 0   3   6  o 360.887 27.333  159.680   23.637  159.680   23.637  0.0000    0.0000  360.887 27.333  ?       ?       0.000000       27.33254 
1 1 1 0   3   7  o 464.276 23.501  262.995   26.256  265.190   37.250  260.826   37.015  463.696 33.501  459.825 33.574  3.871643       47.42902 
1 1 1 0   3   8  o 186.743 12.384  42.390    5.5515  44.217    7.9913  40.686    7.7179  190.086 17.614  182.247 17.766  7.838547       25.01792 
1 1 1 0   3   9  o 237.893 20.145  69.359    11.461  0.0000    0.0000  69.359    11.461  ?       ?       237.893 20.145  0.000000       20.14468 
1 1 1 0   3   10 o 1011.72 50.755  1315.59   123.575 1369.22   175.305 1262.61   174.223 1000.38 73.089  955.812 76.130  44.57092       105.5355 
1 1 1 0   3   11 o 96.888  10.257  11.488    2.3629  13.662    3.9120  10.240    2.9649  104.877 15.953  90.839  13.966  14.03745       21.20218 
1 1 1 0   3   12 o 406.990 21.673  202.671   21.218  196.327   30.878  208.347   29.206  397.246 32.480  410.285 29.687  -13.03900      44.00268 
1 1 1 0   3   13 o 177.600 20.699  38.883    8.7087  38.883    8.7087  0.0000    0.0000  177.600 20.699  ?       ?       0.000000       20.69852 
1 1 1 0   3   14 o 509.102 31.219  318.336   38.186  314.968   47.477  324.508   64.263  503.866 39.341  505.870 53.425  -2.003601      66.34688 
1 1 1 0   3   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   3   16 o 416.539 30.634  212.639   30.590  0.0000    0.0000  212.639   30.590  ?       ?       416.539 30.634  0.000000       30.63361 
1 1 1 0   3   17 f 103.744 11.868  13.182    2.9191  6.0677    4.9485  16.979    3.6150  72.638  24.146  117.783 12.925  -45.14507      27.38799 
1 1 1 0   3   18 o 438.443 23.492  234.416   24.776  226.351   37.452  240.692   33.038  427.726 36.620  442.626 31.115  -14.90015      48.05409 
1 1 1 0   3   19 o 102.933 22.261  13.377    5.3707  13.377    5.3707  0.0000    0.0000  102.933 22.261  ?       ?       0.000000       22.26074 
1 1 1 0   3   20 o 956.383 49.610  1153.34   114.155 1062.42   164.704 1237.39   158.363 891.287 77.307  973.002 67.840  -81.71490      102.8527 
1 1 1 0   3   21 o 241.992 16.006  71.356    9.2986  64.733    15.428  75.135    11.653  228.012 28.658  247.773 19.641  -19.76114      34.74262 
1 1 1 0   3   22 o 496.804 36.032  308.870   42.923  0.0000    0.0000  308.870   42.923  ?       ?       496.804 36.032  0.000000       36.03219 
1 1 1 0   3   23 o 50.001  16.909  2.8314    2.4256  2.8166    4.9485  2.8360    2.7828  60.476  23.551  51.412  18.079  9.063972       29.69031 
1 1 1 0   3   24 o 28.374  12.935  -1.2665   1.9579  -3.2664   3.1232  0.0281    2.5129  32.924  15.461  37.431  15.914  -4.506756      22.18773 
1 1 1 0   3   25 o 64.824  22.710  4.6508    4.3881  4.6508    4.3881  0.0000    0.0000  64.824  22.710  ?       ?       0.000000       22.70970 
1 1 1 0   3   26 o 174.719 15.195  37.625    6.3459  29.769    10.845  41.715    7.8254  150.409 30.900  183.333 17.908  -32.92389      35.71475 
1 1 1 0   3   27 o 158.965 15.303  31.277    5.8005  17.896    9.4920  39.252    7.3279  115.692 32.597  177.677 17.302  -61.98544      36.90439 
1 1 1 0   3   28 o 352.595 27.907  160.738   23.562  0.0000    0.0000  160.738   23.562  ?       ?       352.595 27.907  0.000000       27.90713 
1 1 1 0   3   29 o 208.608 17.254  54.460    8.6117  45.003    14.427  59.695    10.734  180.389 34.381  216.797 20.762  -36.40822      40.16349 
1 1 1 0   3   30 o 165.038 15.652  34.115    6.1620  24.607    10.165  39.638    7.7476  132.507 32.116  176.822 18.419  -44.31490      37.02240 
1 1 1 0   3   31 f 61.377  23.758  3.5750    5.0123  3.5750    5.0123  0.0000    0.0000  61.377  23.758  ?       ?       0.000000       23.75794 
1 1 1 0   3   32 o 62.242  18.038  5.0233    2.8668  7.9529    3.9829  1.8739    4.1296  77.329  20.858  52.244  21.130  25.08569       29.69114 
1 1 1 0   4   0  o 915.571 52.576  1050.92   115.726 1197.34   141.747 758.234   200.407 971.520 60.738  725.085 118.579 246.4346       133.2290 
1 1 1 0   4   1  o 246.417 13.162  73.669    7.8019  85.167    13.417  67.796    9.5897  264.019 21.229  235.952 16.947  28.06683       27.16403 
1 1 1 0   4   2  o 994.788 71.943  1279.23   171.614 0.0000    0.0000  1279.23   171.614 ?       ?       994.788 71.943  0.000000       71.94255 
1 1 1 0   4   3  o 357.377 19.645  155.396   16.885  149.567   23.860  161.243   23.897  349.046 28.564  362.714 27.495  -13.66830      39.64674 
1 1 1 0   4   4  o 594.246 29.850  432.194   42.688  441.260   60.340  423.110   60.400  596.440 42.176  583.613 43.173  12.82764       60.35527 
1 1 1 0   4   5  o 164.579 18.075  33.230    7.0638  33.230    7.0638  0.0000    0.0000  164.579 18.075  ?       ?       0.000000       18.07523 
1 1 1 0   4   6  o 487.071 28.755  290.846   33.663  292.840   41.146  286.810   58.542  486.881 35.243  475.618 51.821  11.26343       62.66927 
1 1 1 0   4   7  o 429.539 22.155  225.136   22.897  218.951   32.395  231.311   32.368  421.100 32.107  433.162 31.160  -12.06226      44.74160 
1 1 1 0   4   8  o 284.210 23.088  99.159    15.706  0.0000    0.0000  99.159    15.706  ?       ?       284.210 23.088  0.000000       23.08809 
1 1 1 0   4   9  o 434.367 22.310  231.049   23.317  238.966   33.122  223.270   32.831  438.712 31.482  423.662 32.343  15.04996       45.13464 
1 1 1 0   4   10 o 468.773 23.907  269.803   26.967  279.776   38.339  260.037   37.939  473.481 33.761  455.961 34.726  17.51993       48.43251 
1 1 1 0   4   11 o 539.690 32.192  361.446   41.753  344.648   51.192  394.827   72.164  522.616 40.899  550.237 55.063  -27.62152      68.59051 
1 1 1 0   4   12 o 23.319  10.741  -1.1000   1.3981  -1.1000   1.3981  0.0000    0.0000  23.319  10.741  ?       ?       0.000000       10.74123 
1 1 1 0   4   13 o 121.859 11.792  18.130    3.4260  15.165    5.3781  20.155    4.4445  109.909 21.034  128.186 14.623  -18.27716      25.61751 
1 1 1 0   4   14 o 486.196 36.776  291.568   42.847  278.966   62.263  302.905   59.055  468.964 56.105  491.078 50.532  -22.11404      75.50664 
1 1 1 0   4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   4   16 o 486.784 25.779  288.924   30.187  274.339   44.102  301.782   41.408  471.224 39.119  495.519 34.835  -24.29535      52.38097 
1 1 1 0   4   17 o 91.243  12.442  10.255    2.6695  5.2784    4.9108  12.342    3.1805  69.436  24.043  100.102 13.505  -30.66663      27.57589 
1 1 1 0   4   18 o 57.353  20.989  3.2069    3.7922  3.2069    3.7922  0.0000    0.0000  57.353  20.989  ?       ?       0.000000       20.98890 
1 1 1 0   4   19 o 297.391 18.375  107.747   13.128  96.918    20.658  115.083   17.003  279.518 31.140  306.587 23.143  -27.06943      38.79803 
1 1 1 0   4   20 o 532.360 28.391  348.192   36.357  338.695   54.103  356.013   49.095  518.942 43.586  534.544 38.297  -15.60168      58.02089 
1 1 1 0   4   21 o 331.215 24.806  134.964   19.692  0.0000    0.0000  134.964   19.692  ?       ?       331.215 24.806  0.000000       24.80621 
1 1 1 0   4   22 o 450.700 24.743  250.156   26.820  243.662   41.177  254.940   35.345  438.269 39.335  451.741 32.629  -13.47232      51.10628 
1 1 1 0   4   23 o 40.023  15.190  1.3782    2.0219  1.9025    4.9517  1.2732    2.2150  57.545  23.186  40.692  15.782  16.85291       28.04781 
1 1 1 0   4   24 o 41.870  18.599  -1.3152   3.7622  -1.3152   3.7622  0.0000    0.0000  41.870  18.599  ?       ?       0.000000       18.59945 
1 1 1 0   4   25 o 315.705 19.747  123.319   14.976  120.039   24.987  125.158   18.708  303.962 34.670  315.901 24.727  -11.93970      42.58398 
1 1 1 0   4   26 o 40.266  16.295  0.8726    2.4576  0.7500    5.1701  0.9084    2.7933  54.829  23.044  42.546  17.316  12.28336       28.82491 
1 1 1 0   4   27 f 36.735  16.046  -0.4964   2.6920  0.0000    0.0000  -0.4964   2.6920  ?       ?       36.735  16.046  0.000000       16.04593 
1 1 1 0   4   28 o 470.093 30.415  290.758   34.333  225.905   53.280  336.811   44.898  371.213 61.610  495.146 37.846  -123.9329      72.30538 
1 1 1 0   4   29 o 51.166  19.311  2.5059    3.2570  3.2611    5.2417  2.0310    4.1569  61.631  24.169  53.335  21.329  8.295792       32.23471 
1 1 1 0   4   30 o 70.822  25.789  5.7557    5.7146  5.7557    5.7146  0.0000    0.0000  70.822  25.789  ?       ?       0.000000       25.78900 
1 1 1 0   4   31 o 44.578  17.989  1.2810    2.9855  -4.0060   4.9900  4.2288    3.7260  42.608  19.855  59.835  20.929  -17.22733      28.84878 
1 1 1 0   5   0  f 265.796 13.906  85.723    8.8920  82.287    11.018  92.144    15.060  259.979 17.658  274.423 22.941  -14.44391      28.95010 
1 1 1 0   5   1  o 370.202 21.831  167.013   19.425  0.0000    0.0000  167.013   19.425  ?       ?       370.202 21.831  0.000000       21.83110 
1 1 1 0   5   2  o 31.873  11.109  1.0903    1.0492  0.8919    1.4856  1.2878    1.4821  33.664  12.960  36.155  13.138  -2.490955      18.45448 
1 1 1 0   5   3  o 487.395 25.119  289.823   29.457  290.078   41.636  289.566   41.682  484.984 35.812  484.532 35.887  0.4518738      50.69936 
1 1 1 0   5   4  o 217.452 20.806  57.932    10.789  57.932    10.789  0.0000    0.0000  217.452 20.806  ?       ?       0.000000       20.80552 
1 1 1 0   5   5  o 474.701 24.551  275.177   28.041  267.170   39.630  283.206   39.683  464.791 35.588  478.933 34.552  -14.14224      49.60179 
1 1 1 0   5   6  o 195.079 13.731  46.310    6.4255  45.900    9.0663  46.723    9.1080  193.387 19.693  195.146 19.597  -1.758972      27.78278 
1 1 1 0   5   7  o 26.372  10.908  0.2142    1.1316  2.6344    2.6543  -0.3233   1.2510  49.945  17.649  24.830  10.890  25.11547       20.73788 
1 1 1 0   5   8  o 223.012 20.360  61.114    10.841  0.0000    0.0000  61.114    10.841  ?       ?       223.012 20.360  0.000000       20.36045 
1 1 1 0   5   9  o 854.300 42.465  923.067   87.308  979.779   123.513 866.427   123.432 861.362 59.765  804.732 64.061  56.62903       87.61100 
1 1 1 0   5   10 o 188.502 12.942  43.265    5.8540  42.350    8.3195  44.162    8.2386  185.592 18.828  189.667 18.216  -4.075317      26.19752 
1 1 1 0   5   11 o 320.321 25.456  126.237   19.524  126.237   19.524  0.0000    0.0000  320.321 25.456  ?       ?       0.000000       25.45577 
1 1 1 0   5   12 o 249.841 14.935  75.881    8.9673  75.337    12.858  76.396    12.512  247.976 21.696  249.852 20.935  -1.876266      30.14970 
1 1 1 0   5   13 o 101.196 11.225  12.532    2.6964  13.460    4.0470  11.792    3.6158  104.133 16.659  97.433  15.921  6.699875       23.04358 
1 1 1 0   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   5   15 o 187.432 23.004  43.277    10.191  0.0000    0.0000  43.277    10.191  ?       ?       187.432 23.004  0.000000       23.00389 
1 1 1 0   5   16 o 821.086 39.649  831.072   78.364  824.807   111.789 837.125   109.882 808.750 57.632  815.675 56.142  -6.925537      80.45680 
1 1 1 0   5   17 o 157.565 21.261  30.692    7.8816  30.692    7.8816  0.0000    0.0000  157.565 21.261  ?       ?       0.000000       21.26134 
1 1 1 0   5   18 o 498.344 25.217  303.501   30.240  298.154   44.315  308.161   41.368  490.229 37.734  499.522 34.515  -9.292664      51.13814 
1 1 1 0   5   19 o 147.525 12.534  26.533    4.4218  34.735    7.7248  22.535    5.3928  167.980 19.404  135.262 16.881  32.71802       25.71936 
1 1 1 0   5   20 o 552.250 37.399  380.442   49.569  0.0000    0.0000  380.442   49.569  ?       ?       552.250 37.399  0.000000       37.39901 
1 1 1 0   5   21 o 653.920 33.045  532.027   52.000  519.906   76.113  542.637   71.211  634.350 50.106  651.830 45.538  -17.48047      67.70739 
1 1 1 0   5   22 o 127.307 13.290  19.887    4.0245  11.971    7.7621  22.797    4.7065  97.910  30.005  136.198 14.538  -38.28749      33.34103 
1 1 1 0   5   23 o 143.455 15.592  25.369    5.3132  31.588    8.5749  21.494    6.7693  158.536 23.081  130.426 22.299  28.10968       32.09279 
1 1 1 0   5   24 o 218.893 20.770  59.579    10.845  59.122    14.812  60.106    15.922  215.029 29.293  215.945 31.465  -0.9157867     42.99004 
1 1 1 0   5   25 o 117.209 15.392  17.097    4.2504  17.530    8.3360  16.945    4.9410  115.298 29.749  115.994 18.246  -0.6954880     34.89898 
1 1 1 0   5   26 o 144.175 16.597  25.904    5.6717  0.0000    0.0000  25.904    5.6717  ?       ?       144.175 16.597  0.000000       16.59718 
1 1 1 0   5   27 o 245.108 17.123  74.688    10.069  84.628    17.810  70.019    12.207  254.033 29.593  235.212 21.742  18.82085       36.72164 
1 1 1 0   5   28 f 207.286 16.581  53.660    8.2288  44.016    15.035  57.784    9.8322  176.818 36.433  213.941 19.241  -37.12341      41.20153 
1 1 1 0   5   29 o 80.483  28.424  7.9527    6.8842  7.9527    6.8842  0.0000    0.0000  80.483  28.424  ?       ?       0.000000       28.42410 
1 1 1 0   5   30 o 238.352 18.245  72.126    10.419  64.549    18.194  75.823    12.710  210.255 37.205  241.767 22.016  -31.51230      43.23074 
1 1 1 0   6   0  o 534.455 39.060  353.285   50.051  0.0000    0.0000  353.285   50.051  ?       ?       534.455 39.060  0.000000       39.05989 
1 1 1 0   6   1  o 369.300 17.279  165.615   15.363  163.216   19.310  169.753   25.360  365.939 21.958  372.030 28.451  -6.091370      35.93907 
1 1 1 0   6   2  o 871.171 42.883  940.702   89.915  959.250   127.158 922.153   127.160 868.274 61.050  850.295 62.379  17.97827       87.28210 
1 1 1 0   6   3  f 431.224 32.596  229.094   33.684  229.094   33.684  0.0000    0.0000  431.224 32.596  ?       ?       0.000000       32.59604 
1 1 1 0   6   4  o 460.624 34.461  262.198   38.045  262.198   38.045  0.0000    0.0000  460.624 34.461  ?       ?       0.000000       34.46110 
1 1 1 0   6   5  o 95.827  12.032  11.286    2.7223  12.529    3.8433  10.034    3.8566  100.358 16.430  89.279  18.501  11.07858       24.74375 
1 1 1 0   6   6  o 155.023 12.882  29.305    4.7776  32.606    6.7939  26.076    6.7199  162.923 17.549  145.120 19.688  17.80313       26.37356 
1 1 1 0   6   7  o 77.190  17.382  7.5288    3.1610  0.0000    0.0000  7.5288    3.1610  ?       ?       77.190  17.382  0.000000       17.38157 
1 1 1 0   6   8  o 936.765 47.374  1121.51   106.793 1175.91   151.001 1067.07   151.055 933.281 67.473  883.304 71.444  49.97717       98.26902 
1 1 1 0   6   9  o 835.584 41.888  879.936   84.231  933.662   119.112 826.194   119.130 843.806 58.838  788.953 63.069  54.85266       86.25347 
1 1 1 0   6   10 o 505.125 37.423  318.335   45.313  318.335   45.313  0.0000    0.0000  505.125 37.423  ?       ?       0.000000       37.42287 
1 1 1 0   6   11 o 401.444 20.985  196.429   20.267  197.859   28.711  195.009   28.614  400.940 29.876  397.995 30.000  2.944824       42.33947 
1 1 1 0   6   12 o 135.544 11.947  22.389    3.8695  20.999    5.5051  23.747    5.4402  130.416 17.961  139.051 16.529  -8.634933      24.40870 
1 1 1 0   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   6   15 o 71.029  13.037  6.2942    2.1533  6.4234    3.3221  6.2006    2.8277  71.534  18.940  70.158  16.897  1.376289       25.38206 
1 1 1 0   6   16 o 560.040 28.465  383.679   38.361  379.920   54.921  387.260   53.605  553.232 41.420  559.100 39.977  -5.867981      57.56559 
1 1 1 0   6   17 o 83.111  20.129  8.7238    3.9955  8.7238    3.9955  0.0000    0.0000  83.111  20.129  ?       ?       0.000000       20.12858 
1 1 1 0   6   18 o 621.315 30.408  474.376   45.473  465.818   65.369  482.400   63.298  609.459 44.739  621.413 42.447  -11.95331      61.67064 
1 1 1 0   6   19 o 220.548 15.568  59.286    8.2360  64.008    15.178  57.316    9.8050  226.810 28.336  216.324 18.966  10.48611       34.09743 
1 1 1 0   6   20 o 212.841 17.295  55.434    8.8105  46.689    21.465  57.206    9.6619  188.094 47.318  215.992 18.713  -27.89854      50.88416 
1 1 1 0   6   21 o 417.587 22.236  214.244   22.336  208.731   33.690  218.567   29.836  407.162 34.601  418.958 29.691  -11.79575      45.59310 
1 1 1 0   6   22 o 296.825 17.205  107.877   12.276  111.915   19.750  105.335   15.671  299.073 27.667  291.863 22.412  7.210480       35.60526 
1 1 1 0   6   23 o 400.477 37.338  207.504   35.684  207.504   35.684  0.0000    0.0000  400.477 37.338  ?       ?       0.000000       37.33833 
1 1 1 0   6   24 o 94.296  20.222  11.384    4.4656  9.9441    6.0311  13.132    6.6439  88.300  26.319  100.481 26.868  -12.18007      37.61082 
1 1 1 0   6   25 f 224.758 19.567  62.985    10.512  0.0000    0.0000  62.985    10.512  ?       ?       224.758 19.567  0.000000       19.56672 
1 1 1 0   6   26 o 115.987 13.970  16.720    3.8332  14.566    7.1997  17.572    4.5283  104.734 27.953  118.362 16.278  -13.62867      32.34723 
1 1 1 0   6   27 o 134.780 14.813  22.644    4.7408  23.559    8.9827  22.291    5.5814  132.243 28.941  132.778 17.864  -0.5348206     34.01050 
1 1 1 0   6   28 o 280.045 35.641  109.303   23.551  109.303   23.551  0.0000    0.0000  280.045 35.641  ?       ?       0.000000       35.64082 
1 1 1 0   6   29 o 121.252 14.607  18.481    4.1898  18.130    7.8019  18.623    4.9668  114.578 28.359  120.695 17.560  -6.116257      33.35519 
1 1 1 0   6   30 f 48.049  18.442  2.1059    3.0019  -1.1433   4.9577  3.9867    3.7719  48.114  21.363  58.932  21.017  -10.81814      29.96858 
1 1 1 0   7   0  o 33.375  11.546  1.2101    1.1325  2.8319    1.7374  0.0119    1.4934  47.984  14.081  28.945  12.286  19.03835       18.68721 
1 1 1 0   7   1  o 517.025 26.432  326.699   32.883  338.120   46.561  315.333   46.446  522.928 37.122  504.485 38.424  18.44348       53.42700 
1 1 1 0   7   2  o 130.636 12.553  20.838    3.9104  20.936    5.5362  20.742    5.5242  130.145 18.110  129.520 18.165  0.6248627      25.65035 
1 1 1 0   7   3  o 916.596 67.063  1093.64   147.375 1093.64   147.375 0.0000    0.0000  916.596 67.063  ?       ?       0.000000       67.06271 
1 1 1 0   7   4  o 115.214 12.282  16.249    3.3636  18.818    4.7429  13.649    4.7710  123.502 16.305  104.289 19.670  19.21276       25.54954 
1 1 1 0   7   5  o 120.839 12.577  17.875    3.6154  16.654    5.1621  19.051    5.0652  115.504 19.184  124.047 17.390  -8.542809      25.89345 
1 1 1 0   7   6  o 522.768 38.998  343.576   48.864  0.0000    0.0000  343.576   48.864  ?       ?       522.768 38.998  0.000000       38.99777 
1 1 1 0   7   7  o 721.995 36.277  651.576   63.031  672.022   89.132  631.124   89.147  720.898 51.553  696.857 53.395  24.04132       74.22126 
1 1 1 0   7   8  o 333.585 21.659  136.357   17.349  136.795   29.814  136.133   21.333  329.058 38.241  331.995 26.844  -2.936310      46.72242 
1 1 1 0   7   9  o 557.776 41.106  390.087   54.965  390.087   54.965  0.0000    0.0000  557.776 41.106  ?       ?       0.000000       41.10623 
1 1 1 0   7   10 o 22.511  10.346  -0.9785   1.2874  0.5959    1.6699  -3.2852   2.0214  33.448  13.469  23.867  11.537  9.580702       17.73505 
1 1 1 0   7   11 f 95.343  22.445  11.485    5.0802  11.485    5.0802  0.0000    0.0000  95.343  22.445  ?       ?       0.000000       22.44529 
1 1 1 0   7   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   7   14 o 331.899 18.261  133.878   14.576  131.707   20.706  136.010   20.522  327.982 26.372  333.448 25.691  -5.465363      36.81712 
1 1 1 0   7   15 o 1330.71 66.530  2265.92   213.059 2273.94   301.488 2257.91   301.135 1292.38 97.343  1287.40 97.615  4.981201       137.8565 
1 1 1 0   7   16 o 353.597 27.921  153.570   23.642  153.570   23.642  0.0000    0.0000  353.597 27.921  ?       ?       0.000000       27.92142 
1 1 1 0   7   17 o 377.920 20.674  174.123   18.791  164.275   27.118  183.218   26.061  364.757 31.091  386.100 28.152  -21.34296      41.94252 
1 1 1 0   7   18 o 101.488 12.754  12.666    3.0561  17.748    5.1272  9.8652    3.8061  119.521 18.355  88.499  18.414  31.02267       25.99959 
1 1 1 0   7   19 o 258.531 21.024  82.016    13.009  0.0000    0.0000  82.016    13.009  ?       ?       258.531 21.024  0.000000       21.02388 
1 1 1 0   7   20 o 43.845  15.630  1.9988    2.0858  2.1142    3.9723  1.9549    2.4508  53.772  21.054  45.471  16.833  8.300793       26.95613 
1 1 1 0   7   21 o 470.052 23.892  272.746   27.024  280.062   39.819  266.499   36.796  470.263 35.331  459.837 33.372  10.42609       48.60009 
1 1 1 0   7   22 o 493.160 42.459  318.279   50.060  318.279   50.060  0.0000    0.0000  493.160 42.459  ?       ?       0.000000       42.45912 
1 1 1 0   7   23 o 66.532  16.230  5.6324    2.5834  2.3918    5.5001  6.5497    2.9263  61.054  24.494  71.687  17.141  -10.63321      29.89550 
1 1 1 0   7   24 o 196.077 15.138  47.354    7.1108  52.795    12.330  44.642    8.7041  203.507 25.665  189.155 19.332  14.35167       32.13126 
1 1 1 0   7   25 o 27.527  12.632  -1.3624   1.9085  0.0000    0.0000  -1.3624   1.9085  ?       ?       27.527  12.632  0.000000       12.63194 
1 1 1 0   7   26 f 58.818  16.771  4.3925    2.4974  0.2318    6.2694  5.1772    2.7227  58.079  24.926  63.579  17.287  -5.499435      30.33390 
1 1 1 0   7   27 o 359.578 26.975  169.098   23.247  168.258   31.354  170.124   34.643  345.875 38.183  341.690 42.941  4.185303       57.46211 
1 1 1 0   7   28 o 55.321  21.430  2.7280    4.0807  6.8565    6.4694  -0.0000   5.2588  76.160  27.481  52.514  22.686  23.64614       35.63464 
1 1 1 0   7   29 o 37.996  16.320  -0.0248   2.6915  -2.9811   6.1972  0.6624    2.9880  50.498  23.017  42.315  17.633  8.183189       28.99473 
1 1 1 0   8   0  o 892.847 35.308  982.292   75.957  986.094   107.487 978.500   107.353 885.243 50.503  881.718 50.645  3.525146       71.52239 
1 1 1 0   8   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   8   11 o 827.372 47.430  848.669   94.343  892.499   163.761 826.896   115.421 826.711 83.179  810.649 59.388  16.06250       102.2040 
1 1 1 0   8   12 o 177.838 19.473  38.779    8.2243  0.0000    0.0000  38.779    8.2243  ?       ?       177.838 19.473  0.000000       19.47344 
1 1 1 0   8   13 o 848.131 41.310  887.024   84.332  866.677   119.277 907.362   119.250 828.718 60.024  848.921 58.543  -20.20239      83.84612 
1 1 1 0   8   14 o 40.847  14.775  1.6652    1.8714  2.3622    2.3898  0.5601    3.0091  47.397  16.746  42.933  17.776  4.464245       24.42158 
1 1 1 0   8   15 o 495.198 36.445  303.212   43.266  303.212   43.266  0.0000    0.0000  495.198 36.445  ?       ?       0.000000       36.44547 
1 1 1 0   8   16 o 142.504 13.071  24.786    4.4468  25.840    6.4203  23.813    6.1650  144.703 18.824  138.806 18.886  5.896759       26.66500 
1 1 1 0   8   17 o 96.446  14.020  11.502    3.1690  19.189    4.5777  4.4285    4.3913  124.860 15.520  64.417  22.706  60.44298       27.50322 
1 1 1 0   8   18 o 550.670 41.690  381.898   55.013  0.0000    0.0000  381.898   55.013  ?       ?       550.670 41.690  0.000000       41.69001 
1 1 1 0   8   19 o 466.177 24.340  267.276   27.299  273.758   39.266  261.212   37.979  467.236 35.066  456.517 34.719  10.71875       49.34625 
1 1 1 0   8   20 o 37.710  14.949  0.9221    2.0247  5.1951    4.1445  -0.4173   2.3204  66.659  22.096  34.364  14.956  32.29515       26.68134 
1 1 1 0   8   21 o 72.209  24.235  6.0894    4.9833  6.0894    4.9833  0.0000    0.0000  72.209  24.235  ?       ?       0.000000       24.23548 
1 1 1 0   8   22 o 293.483 16.678  105.774   11.768  111.438   18.107  101.632   15.485  297.987 25.411  285.618 22.641  12.36832       34.03492 
1 1 1 0   8   23 o 54.514  17.489  3.5755    2.6071  3.2686    4.9405  3.6940    3.0692  61.437  23.638  56.446  19.020  4.991161       30.34042 
1 1 1 0   8   24 o 87.281  19.124  9.7859    3.9181  0.0000    0.0000  9.7859    3.9181  ?       ?       87.281  19.124  0.000000       19.12397 
1 1 1 0   8   25 f 96.961  15.074  11.826    3.4140  11.873    6.5842  11.808    3.9927  94.888  27.287  96.174  17.853  -1.286278      32.60826 
1 1 1 0   8   26 o 158.902 14.518  31.381    5.5081  30.142    9.9348  31.931    6.6185  149.919 28.490  159.287 17.498  -9.367554      33.43466 
1 1 1 0   8   27 o 64.299  24.328  4.1804    5.1769  4.1804    5.1769  0.0000    0.0000  64.299  24.328  ?       ?       0.000000       24.32796 
1 1 1 0   8   28 o 59.970  17.422  4.6237    2.6715  13.685    5.4349  1.7367    3.0678  101.193 22.795  46.895  18.460  54.29757       29.33274 
1 1 1 0   9   0  o 238.225 11.225  68.819    6.4379  66.375    9.1744  71.189    9.0362  233.339 16.390  241.804 15.562  -8.465485      22.60084 
1 1 1 0   9   1  o 126.538 19.175  19.902    5.6745  19.902    5.6745  0.0000    0.0000  126.538 19.175  ?       ?       0.000000       19.17500 
1 1 1 0   9   2  o 510.849 26.399  320.798   32.447  331.368   45.928  310.264   45.847  514.714 37.211  497.374 38.480  17.34006       53.52925 
1 1 1 0   9   3  o 45.497  14.597  2.4470    1.8162  6.9630    2.6467  -1.5719   2.4968  74.401  15.248  32.186  14.647  42.21530       21.14306 
1 1 1 0   9   4  o 340.962 27.692  143.906   22.599  0.0000    0.0000  143.906   22.599  ?       ?       340.962 27.692  0.000000       27.69162 
1 1 1 0   9   5  o 544.105 27.924  364.849   36.558  377.962   51.703  351.738   51.699  548.387 39.313  528.092 40.868  20.29474       56.70737 
1 1 1 0   9   6  o 156.022 13.456  29.714    5.0192  36.147    7.2033  23.643    6.9975  171.597 17.638  137.630 21.784  33.96721       28.02963 
1 1 1 0   9   7  o 96.589  14.125  11.538    3.1965  13.299    4.4629  9.6834    4.5805  103.092 18.616  87.492  21.773  15.60033       28.64628 
1 1 1 0   9   8  o 736.495 52.950  684.194   93.520  684.194   93.520  0.0000    0.0000  736.495 52.950  ?       ?       0.000000       52.94970 
1 1 1 0   9   9  o 813.599 40.056  816.106   78.436  817.119   110.883 815.092   110.968 805.346 57.406  804.270 57.530  1.075195       81.27211 
1 1 1 0   9   10 o 270.634 16.597  88.998    10.792  91.976    15.220  85.986    15.305  274.299 23.200  265.003 24.189  9.296478       33.51614 
1 1 1 0   9   11 o 479.506 35.583  282.647   40.899  0.0000    0.0000  282.647   40.899  ?       ?       479.506 35.583  0.000000       35.58287 
1 1 1 0   9   12 o 451.256 23.233  247.948   25.225  252.429   35.611  243.436   35.737  453.417 32.753  445.050 33.506  8.367065       46.85532 
1 1 1 0   9   13 o 197.264 14.227  47.337    6.7301  45.691    9.4546  49.029    9.5824  192.949 20.616  200.024 20.116  -7.074890      28.80371 
1 1 1 0   9   14 o 159.702 19.737  31.421    7.4480  31.421    7.4480  0.0000    0.0000  159.702 19.737  ?       ?       0.000000       19.73696 
1 1 1 0   9   15 o 463.217 23.855  262.023   26.588  254.381   37.601  269.664   37.601  453.526 34.602  467.353 33.548  -13.82645      48.19530 
1 1 1 0   9   16 o 325.357 18.281  128.952   14.302  122.801   20.269  135.051   20.183  315.810 26.839  331.616 25.403  -15.80661      36.95472 
1 1 1 0   9   17 o 763.041 54.831  750.980   100.335 0.0000    0.0000  750.980   100.335 ?       ?       763.041 54.831  0.000000       54.83121 
1 1 1 0   9   18 o 457.035 23.967  256.649   26.352  242.504   37.397  270.601   37.140  439.628 35.537  465.609 33.259  -25.98187      48.67318 
1 1 1 0   9   19 o 530.133 32.224  351.924   41.047  367.063   50.162  321.241   71.413  537.062 38.952  483.284 62.681  53.77765       73.79809 
1 1 1 0   9   20 o 143.669 22.494  25.984    7.5461  25.984    7.5461  0.0000    0.0000  143.669 22.494  ?       ?       0.000000       22.49358 
1 1 1 0   9   21 o 195.452 14.113  46.798    6.6145  51.768    10.367  43.385    8.5901  203.777 21.392  186.946 19.310  16.83159       28.81821 
1 1 1 0   9   22 o 203.280 15.454  50.859    7.5276  50.072    11.998  51.370    9.6667  198.425 25.646  203.014 19.982  -4.589066      32.51105 
1 1 1 0   9   23 o 382.122 31.153  189.020   28.490  0.0000    0.0000  189.020   28.490  ?       ?       382.122 31.153  0.000000       31.15286 
1 1 1 0   9   24 o 65.830  18.505  5.5300    3.0626  3.0058    6.3061  6.3092    3.5035  65.312  26.218  70.191  19.813  -4.878975      32.86283 
1 1 1 0   9   25 o 37.205  15.813  0.1092    2.4795  -1.9693   5.2840  0.6961    2.8079  48.539  21.769  41.608  17.194  6.930504       27.73976 
1 1 1 0   9   26 o 401.312 41.828  233.771   39.931  233.771   39.931  0.0000    0.0000  401.312 41.828  ?       ?       0.000000       41.82759 
1 1 1 0   9   27 o 132.798 14.053  22.059    4.4371  23.431    8.5268  21.550    5.1961  130.854 27.847  130.234 16.926  0.6201630      32.58749 
1 1 1 0   9   28 o 204.866 19.139  53.634    9.3563  0.0000    0.0000  53.634    9.3563  ?       ?       204.866 19.139  0.000000       19.13863 
1 1 1 0   10  0  o 46.841  17.209  2.1177    2.5533  2.1177    2.5533  0.0000    0.0000  46.841  17.209  ?       ?       0.000000       17.20921 
1 1 1 0   10  1  o 649.623 25.867  518.399   40.488  541.517   57.332  495.399   57.184  658.570 36.199  628.855 37.841  29.71552       52.36665 
1 1 1 0   10  2  f 151.523 13.407  28.053    4.8540  32.964    6.9547  23.388    6.7780  163.650 17.894  136.879 21.195  26.77113       27.73867 
1 1 1 0   10  3  f 34.000  14.069  0.3604    1.8834  0.0000    0.0000  0.3604    1.8834  ?       ?       34.000  14.069  0.000000       14.06872 
1 1 1 0   10  4  o 443.024 20.668  239.667   22.044  270.482   36.018  221.211   27.875  467.019 32.141  423.735 27.395  43.28455       42.23226 
1 1 1 0   10  5  o 978.839 48.983  1212.76   115.387 1227.16   163.168 1198.35   163.197 960.888 70.835  948.296 71.817  12.59155       100.8724 
1 1 1 0   10  6  o 131.607 13.905  21.204    4.3513  26.098    6.0593  15.992    6.2525  145.637 17.589  112.513 23.764  33.12411       29.56550 
1 1 1 0   10  7  o 25.858  12.258  -2.5127   2.0504  -2.5127   2.0504  0.0000    0.0000  25.858  12.258  ?       ?       0.000000       12.25817 
1 1 1 0   10  8  o 153.518 13.891  28.742    5.0929  23.467    7.0461  34.514    7.3697  137.370 21.987  167.764 18.503  -30.39424      28.73661 
1 1 1 0   10  9  o 378.533 20.795  174.249   18.930  139.874   26.650  209.257   26.895  336.929 33.194  413.939 27.061  -77.01038      42.82647 
1 1 1 0   10  10 o 253.149 23.390  78.446    14.133  0.0000    0.0000  78.446    14.133  ?       ?       253.149 23.390  0.000000       23.38966 
1 1 1 0   10  11 o 599.049 30.235  438.782   43.585  430.480   61.588  447.111   61.690  589.311 43.597  600.923 42.803  -11.61194      61.09656 
1 1 1 0   10  12 o 728.578 36.012  652.976   63.148  649.160   89.246  656.801   89.365  719.371 51.733  723.743 51.481  -4.371948      72.98309 
1 1 1 0   10  13 o 226.967 21.468  63.140    11.624  63.140    11.624  0.0000    0.0000  226.967 21.468  ?       ?       0.000000       21.46811 
1 1 1 0   10  14 o 1187.82 58.662  1799.39   167.705 1846.91   237.152 1751.84   237.189 1170.62 84.482  1136.26 87.129  34.35620       121.3614 
1 1 1 0   10  15 o 309.835 17.975  116.937   13.388  125.864   18.959  108.058   18.908  320.235 24.714  296.146 26.733  24.08936       36.40649 
1 1 1 0   10  16 o 280.802 24.256  97.050    16.283  0.0000    0.0000  97.050    16.283  ?       ?       280.802 24.256  0.000000       24.25593 
1 1 1 0   10  17 o 351.615 19.622  151.188   16.590  161.936   23.521  140.547   23.404  361.865 27.121  336.363 29.106  25.50153       39.78337 
1 1 1 0   10  18 o 331.047 21.542  134.796   17.124  137.285   21.363  130.324   28.638  332.415 26.848  319.406 37.875  13.00943       46.42539 
1 1 1 0   10  19 o 785.683 61.468  856.606   115.667 856.606   115.667 0.0000    0.0000  785.683 61.468  ?       ?       0.000000       61.46796 
1 1 1 0   10  20 o 50.824  17.692  2.8403    2.6608  5.4260    4.2003  1.1072    3.4388  67.580  22.238  47.215  19.214  20.36473       29.38841 
1 1 1 0   10  21 o 199.217 17.928  49.156    8.5305  41.609    11.275  59.260    13.046  180.329 26.703  216.279 25.474  -35.94960      36.90527 
1 1 1 0   10  22 o 93.261  21.650  11.238    4.7807  0.0000    0.0000  11.238    4.7807  ?       ?       93.261  21.650  0.000000       21.65021 
1 1 1 0   10  23 o 331.835 19.900  137.516   15.869  141.162   23.455  134.439   21.551  329.548 29.803  322.960 27.913  6.588257       40.83318 
1 1 1 0   10  24 o 146.540 15.509  26.781    5.4037  22.226    8.9843  29.363    6.7638  128.242 29.616  152.427 18.777  -24.18504      35.06663 
1 1 1 0   10  25 o 269.555 29.513  96.836    18.893  96.836    18.893  0.0000    0.0000  269.555 29.513  ?       ?       0.000000       29.51296 
1 1 1 0   10  26 o 233.645 17.681  68.812    9.8991  64.482    16.125  71.432    12.540  216.416 31.810  235.162 22.357  -18.74600      38.88101 
1 1 1 0   10  27 o 208.073 20.267  55.628    10.052  0.0000    0.0000  55.628    10.052  ?       ?       208.073 20.267  0.000000       20.26723 
1 1 1 0   11  0  o 335.103 14.222  136.462   11.480  147.561   16.395  125.787   16.079  347.465 19.624  320.446 20.897  27.01871       28.66733 
1 1 1 0   11  1  o 360.242 20.071  158.609   17.387  159.997   24.720  157.250   24.459  359.527 28.719  356.424 28.666  3.102142       40.57728 
1 1 1 0   11  2  o 427.251 25.216  224.176   25.895  0.0000    0.0000  224.176   25.895  ?       ?       427.251 25.216  0.000000       25.21641 
1 1 1 0   11  3  o 232.293 15.714  65.746    8.7606  70.313    12.641  61.525    12.152  239.209 22.139  223.493 22.844  15.71555       31.81167 
1 1 1 0   11  4  o 317.059 16.687  122.248   12.728  149.461   21.325  107.188   15.864  349.078 25.480  295.923 22.371  53.15564       33.90697 
1 1 1 0   11  5  o 285.898 17.368  99.449    11.931  93.084    16.801  105.924   16.947  275.268 25.574  294.061 24.082  -18.79306      35.12788 
1 1 1 0   11  6  o 325.305 26.775  129.686   20.842  129.686   20.842  0.0000    0.0000  325.305 26.775  ?       ?       0.000000       26.77462 
1 1 1 0   11  7  o 50.207  16.799  2.8637    2.3946  2.4562    3.2204  3.3675    3.5813  51.737  19.269  57.243  20.472  -5.505466      28.11371 
1 1 1 0   11  8  o 444.036 23.639  240.010   25.249  167.439   35.584  313.607   35.834  367.226 40.825  506.668 29.421  -139.4420      50.32231 
1 1 1 0   11  9  o 1033.66 74.133  1369.82   183.771 0.0000    0.0000  1369.82   183.771 ?       ?       1033.66 74.133  0.000000       74.13343 
1 1 1 0   11  10 o 165.778 14.790  33.521    5.8573  22.683    7.9936  46.088    8.6072  134.385 25.572  194.130 18.592  -59.74487      31.61663 
1 1 1 0   11  11 o 233.401 15.992  66.285    8.9566  54.577    12.391  79.098    12.962  210.354 24.880  254.352 21.303  -43.99805      32.75407 
1 1 1 0   11  12 o 58.563  20.722  3.6131    3.6601  3.6131    3.6601  0.0000    0.0000  58.563  20.722  ?       ?       0.000000       20.72169 
1 1 1 0   11  13 o 223.365 15.300  60.729    8.2006  62.747    11.489  58.634    11.708  226.204 21.289  218.385 22.530  7.818420       30.99735 
1 1 1 0   11  14 o 139.544 14.076  23.826    4.6775  26.478    6.5379  21.046    6.6949  146.441 18.935  129.698 22.177  16.74255       29.16131 
1 1 1 0   11  15 o 206.157 21.576  52.355    10.580  0.0000    0.0000  52.355    10.580  ?       ?       206.157 21.576  0.000000       21.57609 
1 1 1 0   11  16 o 389.074 20.957  185.327   19.612  195.368   27.770  175.334   27.703  396.946 29.181  375.349 30.843  21.59760       42.45974 
1 1 1 0   11  17 f 170.364 14.258  35.503    5.8105  41.978    8.3113  29.311    8.1265  184.503 18.927  153.013 22.685  31.49011       29.54351 
1 1 1 0   11  18 o 475.995 36.684  288.895   41.831  288.895   41.831  0.0000    0.0000  475.995 36.684  ?       ?       0.000000       36.68417 
1 1 1 0   11  19 o 116.989 14.401  16.924    3.9817  16.120    5.7553  17.662    5.5143  112.476 21.983  118.325 20.016  -5.849487      29.73065 
1 1 1 0   11  20 o 52.780  19.217  2.8343    3.1728  2.6962    4.0663  3.0492    5.0730  55.988  21.470  61.315  23.855  -5.327171      32.09392 
1 1 1 0   11  21 o 104.375 22.582  14.072    5.5249  0.0000    0.0000  14.072    5.5249  ?       ?       104.375 22.582  0.000000       22.58241 
1 1 1 0   11  22 o 262.618 18.086  85.708    11.397  76.327    16.687  93.909    15.602  242.331 29.105  272.067 23.999  -29.73608      37.72340 
1 1 1 0   11  23 o 104.997 15.994  13.904    3.9265  15.915    6.4150  12.699    4.9652  109.812 24.787  98.764  21.440  11.04843       32.77293 
1 1 1 0   11  24 o 64.812  24.997  3.9237    5.5339  3.9237    5.5339  0.0000    0.0000  64.812  24.997  ?       ?       0.000000       24.99657 
1 1 1 0   11  25 o 126.832 15.316  20.227    4.5950  19.271    7.6270  20.772    5.7571  119.141 27.126  127.095 19.375  -7.953659      33.33484 
1 1 1 0   11  26 o 36.939  15.777  0.0637    2.4899  -5.0311   5.8278  1.2013    2.7538  45.382  21.249  43.045  17.310  2.336563       27.40720 
1 1 1 0   12  0  o 290.562 13.578  102.523   9.4986  98.403    13.371  106.719   13.495  283.720 19.642  295.632 19.009  -11.91251      27.33448 
1 1 1 0   12  1  o 116.976 15.945  16.899    4.3858  15.015    8.4953  17.583    5.1211  109.099 30.872  118.939 18.430  -9.839485      35.95504 
1 1 1 0   12  2  o 411.776 31.861  209.284   31.428  0.0000    0.0000  209.284   31.428  ?       ?       411.776 31.861  0.000000       31.86129 
1 1 1 0   12  3  o 412.815 22.350  207.776   22.192  232.768   31.542  183.276   31.229  435.286 30.202  385.074 33.939  50.21204       45.43149 
1 1 1 0   12  4  o 499.014 25.962  303.891   31.170  289.776   44.112  317.966   44.050  484.235 38.038  507.926 36.159  -23.69009      52.48188 
1 1 1 0   12  5  o 377.918 29.934  175.148   27.088  175.148   27.088  0.0000    0.0000  377.918 29.934  ?       ?       0.000000       29.93393 
1 1 1 0   12  6  o 833.631 41.026  855.149   82.314  832.335   116.385 877.984   116.435 813.865 59.647  836.880 57.988  -23.01465      83.18874 
1 1 1 0   12  7  o 43.906  16.732  1.6038    2.4594  2.9049    3.2858  -0.0539   3.7088  54.013  19.572  45.322  19.304  8.691078       27.48975 
1 1 1 0   12  8  o 570.849 41.587  402.742   56.920  0.0000    0.0000  402.742   56.920  ?       ?       570.849 41.587  0.000000       41.58685 
1 1 1 0   12  9  o 309.590 21.503  116.891   15.972  2.7608    27.337  176.044   19.680  124.744 52.739  380.231 21.527  -255.4865      56.96329 
1 1 1 0   12  10 o 129.100 15.095  20.453    4.6161  12.581    6.2471  29.920    6.8510  99.786  25.757  155.995 18.555  -56.20822      31.74416 
1 1 1 0   12  11 o 645.428 50.204  524.106   77.614  524.106   77.614  0.0000    0.0000  645.428 50.204  ?       ?       0.000000       50.20389 
1 1 1 0   12  12 o 220.865 13.112  59.254    6.9600  39.566    11.193  71.666    8.8872  178.093 26.867  242.732 15.242  -64.63927      30.89003 
1 1 1 0   12  13 o 192.185 15.092  45.043    6.9464  35.552    9.6393  55.295    10.019  169.038 24.319  212.373 19.768  -43.33542      31.33994 
1 1 1 0   12  14 o 493.646 37.004  304.329   43.779  0.0000    0.0000  304.329   43.779  ?       ?       493.646 37.004  0.000000       37.00383 
1 1 1 0   12  15 o 391.868 21.224  188.080   20.004  183.019   28.210  193.199   28.371  383.532 30.723  394.375 30.024  -10.84290      42.95748 
1 1 1 0   12  16 o 135.327 14.738  22.516    4.7373  21.583    6.6237  23.494    6.7779  131.081 21.688  137.005 21.174  -5.924042      30.31029 
1 1 1 0   12  17 o 565.992 29.195  400.138   39.759  398.207   56.208  402.072   56.247  554.565 42.301  557.433 42.107  -2.867737      59.68567 
1 1 1 0   12  18 o 466.888 29.356  274.532   32.922  285.106   40.109  252.694   57.640  471.371 35.506  423.914 57.826  47.45679       67.85672 
1 1 1 0   12  19 o 161.868 14.930  32.278    5.7687  27.639    7.9744  37.370    8.3554  147.538 23.149  172.859 20.415  -25.32101      30.86501 
1 1 1 0   12  20 o 273.767 25.685  94.992    16.778  0.0000    0.0000  94.992    16.778  ?       ?       273.767 25.685  0.000000       25.68465 
1 1 1 0   12  21 o 192.079 15.122  45.565    6.9558  43.979    9.7976  47.177    9.8767  186.283 22.223  193.288 21.531  -7.005447      30.94241 
1 1 1 0   12  22 o 571.882 31.499  430.569   43.321  411.498   61.428  449.441   61.105  530.029 48.543  559.681 45.618  -29.65192      66.61399 
1 1 1 0   12  23 o 80.334  25.779  8.2683    5.6643  8.2683    5.6643  0.0000    0.0000  80.334  25.779  ?       ?       0.000000       25.77938 
1 1 1 0   12  24 o 377.522 21.540  181.851   19.551  184.829   28.352  179.150   26.995  368.738 32.171  364.479 30.971  4.259033       44.65598 
1 1 1 0   12  25 o 36.754  16.178  -0.6138   2.7838  0.4545    3.9146  -1.7068   3.9596  46.930  19.904  41.464  18.699  5.465302       27.30966 
1 1 1 0   13  0  o 877.754 34.664  948.454   73.312  982.232   103.842 914.888   103.515 884.932 48.794  852.832 50.502  32.09973       70.22337 
1 1 1 0   13  1  o 677.371 48.892  574.538   79.417  0.0000    0.0000  574.538   79.417  ?       ?       677.371 48.892  0.000000       48.89203 
1 1 1 0   13  2  o 443.834 23.567  240.047   25.162  233.752   35.679  246.275   35.490  435.697 34.193  447.558 33.079  -11.86188      47.57492 
1 1 1 0   13  3  o 197.376 15.094  47.417    7.1377  44.303    10.045  50.592    10.145  189.770 22.353  203.170 20.984  -13.39963      30.65890 
1 1 1 0   13  4  o 649.333 37.526  517.890   58.577  517.890   58.577  0.0000    0.0000  649.333 37.526  ?       ?       0.000000       37.52624 
1 1 1 0   13  5  o 368.153 20.442  164.787   18.098  172.425   25.652  157.217   25.537  375.375 28.519  358.111 29.807  17.26401       41.25297 
1 1 1 0   13  6  f 65.197  17.069  5.3348    2.7178  3.7225    3.8672  6.9082    3.8204  59.838  21.287  74.381  20.579  -14.54239      29.60832 
1 1 1 0   13  7  o 451.102 34.212  250.271   36.982  0.0000    0.0000  250.271   36.982  ?       ?       451.102 34.212  0.000000       34.21213 
1 1 1 0   13  8  o 1132.98 56.058  1614.19   152.858 1082.81   216.058 2146.71   216.290 886.393 102.872 1293.28 69.528  -406.8880      124.1644 
1 1 1 0   13  9  o 154.408 15.509  29.163    5.7034  19.310    7.7528  40.785    8.4201  123.535 26.770  182.326 19.428  -58.79113      33.07630 
1 1 1 0   13  10 o 1625.34 82.279  3517.19   321.811 3577.39   455.044 3456.97   455.176 1555.12 122.182 1522.39 124.942 32.73645       174.7542 
1 1 1 0   13  11 o 239.743 24.437  70.768    13.947  70.768    13.947  0.0000    0.0000  239.743 24.437  ?       ?       0.000000       24.43707 
1 1 1 0   13  12 o 581.764 30.403  416.694   42.554  274.507   60.032  560.295   60.330  461.298 54.985  671.610 37.355  -210.3115      66.47350 
1 1 1 0   13  13 o 216.829 33.423  59.396    16.935  0.0000    0.0000  59.396    16.935  ?       ?       216.829 33.423  0.000000       33.42321 
1 1 1 0   13  14 o 269.055 17.705  88.490    11.436  57.171    15.975  121.413   16.379  212.521 32.139  314.442 21.710  -101.9208      38.78448 
1 1 1 0   13  15 o 346.245 20.565  147.179   17.113  100.114   23.962  196.173   24.448  280.093 36.287  398.196 25.567  -118.1025      44.38953 
1 1 1 0   13  16 o 353.273 20.960  153.692   17.796  114.816   25.065  193.210   25.271  299.568 35.337  393.889 26.733  -94.32132      44.30991 
1 1 1 0   13  17 o 54.663  20.901  2.5669    3.8461  2.5669    3.8461  0.0000    0.0000  54.663  20.901  ?       ?       0.000000       20.90094 
1 1 1 0   13  18 f 271.207 17.645  90.667    11.490  85.573    16.246  95.766    16.253  260.215 26.218  276.104 24.642  -15.88947      35.98030 
1 1 1 0   13  19 o 82.188  24.962  8.5617    5.3883  0.0000    0.0000  8.5617    5.3883  ?       ?       82.188  24.962  0.000000       24.96239 
1 1 1 0   13  20 o 482.227 26.538  296.142   30.777  276.745   43.528  315.534   43.522  451.065 40.398  485.626 37.409  -34.56110      55.05901 
1 1 1 0   13  21 o 123.650 16.015  19.161    4.6687  15.878    6.5292  22.596    6.6784  109.671 25.191  132.635 21.599  -22.96315      33.18263 
1 1 1 0   13  22 o 226.148 24.071  65.984    12.940  65.984    12.940  0.0000    0.0000  226.148 24.071  ?       ?       0.000000       24.07105 
1 1 1 0   13  23 o 235.811 16.617  69.554    9.3998  67.543    13.437  71.481    13.155  227.570 24.860  235.082 23.492  -7.512817      34.20426 
1 1 1 0   13  24 o 26.794  12.832  -3.2259   2.3676  -2.7493   3.2452  -3.7682   3.4618  34.497  16.054  33.922  16.036  0.5745125      22.69093 
1 1 1 0   14  0  o 413.517 29.998  209.584   29.744  0.0000    0.0000  209.584   29.744  ?       ?       413.517 29.998  0.000000       29.99770 
1 1 1 0   14  1  o 1230.54 48.772  1876.53   144.605 1945.78   204.606 1807.41   204.397 1237.44 68.759  1190.12 71.468  47.31287       99.17338 
1 1 1 0   14  2  o 565.558 28.519  390.227   38.814  405.623   55.030  374.984   54.753  573.758 39.977  551.133 41.454  22.62421       57.59029 
1 1 1 0   14  3  o 194.927 21.747  46.644    10.060  46.644    10.060  0.0000    0.0000  194.927 21.747  ?       ?       0.000000       21.74744 
1 1 1 0   14  4  o 217.801 13.618  57.594    7.1246  74.283    12.176  48.906    8.7856  246.679 20.635  200.101 18.392  46.57820       27.64141 
1 1 1 0   14  5  o 307.003 18.317  114.596   13.514  114.060   19.174  115.124   19.050  305.125 26.285  306.606 25.980  -1.481995      36.95824 
1 1 1 0   14  6  o 366.133 29.285  164.501   25.670  0.0000    0.0000  164.501   25.670  ?       ?       366.133 29.285  0.000000       29.28508 
1 1 1 0   14  7  o 688.046 34.542  581.837   57.194  413.079   80.795  751.344   80.974  569.089 59.694  778.276 43.266  -209.1864      73.72456 
1 1 1 0   14  8  o 638.786 32.315  501.086   49.674  359.765   70.136  643.329   70.364  531.947 55.424  720.571 40.612  -188.6234      68.71116 
1 1 1 0   14  9  o 307.313 18.666  115.030   13.783  83.267    19.306  148.048   19.684  258.840 31.546  347.943 23.572  -89.10254      39.37999 
1 1 1 0   14  10 o 447.168 36.222  248.292   38.770  248.292   38.770  0.0000    0.0000  447.168 36.222  ?       ?       0.000000       36.22211 
1 1 1 0   14  11 f 90.967  16.873  10.362    3.5692  10.248    4.7089  10.516    5.4717  89.947  21.894  91.231  24.378  -1.284500      32.76617 
1 1 1 0   14  12 o 333.554 19.796  135.983   15.870  84.527    22.287  188.904   22.603  258.276 36.782  392.285 23.980  -134.0084      43.90850 
1 1 1 0   14  13 o 94.662  23.659  11.411    5.3915  0.0000    0.0000  11.411    5.3915  ?       ?       94.662  23.659  0.000000       23.65869 
1 1 1 0   14  14 o 91.058  17.979  10.460    3.8120  8.2447    5.0276  13.457    5.8467  81.215  23.985  102.610 24.027  -21.39421      33.94991 
1 1 1 0   14  15 o 528.975 29.017  349.824   36.915  241.866   51.994  459.567   52.422  423.716 51.910  600.796 36.311  -177.0803      63.34929 
1 1 1 0   14  16 o 209.751 24.469  55.273    12.158  55.273    12.158  0.0000    0.0000  209.751 24.469  ?       ?       0.000000       24.46901 
1 1 1 0   14  17 o 160.417 15.362  31.744    5.8769  19.793    8.1216  44.880    8.5148  123.141 27.959  190.100 18.799  -66.95922      33.69146 
1 1 1 0   14  18 o 516.504 34.498  347.547   42.771  9.9396    74.113  516.138   52.373  168.042 77.689  629.660 34.585  -461.6186      85.03962 
1 1 1 0   14  19 o 376.653 24.879  179.773   22.497  181.542   38.256  178.837   27.814  360.205 44.968  370.569 31.385  -10.36453      54.83743 
1 1 1 0   14  20 o 406.751 24.809  211.078   24.246  134.984   34.156  288.375   34.425  303.445 48.236  469.281 30.551  -165.8362      57.09734 
1 1 1 0   14  21 o 247.679 20.809  77.761    12.328  59.378    15.289  111.931   20.844  210.173 31.066  290.287 30.183  -80.11407      43.31338 
1 1 1 0   14  22 o 273.695 21.957  95.852    14.387  79.504    17.194  134.017   26.272  243.385 29.889  310.422 35.705  -67.03687      46.56393 
1 1 1 0   14  23 o 95.531  17.445  11.758    3.8753  12.633    5.3704  10.809    5.5977  97.228  23.203  89.661  24.950  7.567505       34.07128 
1 1 1 0   15  0  o 272.092 15.421  89.864    10.089  84.377    12.758  99.019    16.481  263.084 20.243  284.572 24.218  -21.48804      31.56402 
1 1 1 0   15  1  o 308.682 15.762  115.603   11.707  116.248   19.159  115.218   14.790  308.219 25.989  307.692 20.018  0.5271606      32.80503 
1 1 1 0   15  2  o 856.366 61.222  923.629   125.740 923.629   125.740 0.0000    0.0000  856.366 61.222  ?       ?       0.000000       61.22218 
1 1 1 0   15  3  o 503.714 26.111  309.394   31.644  304.533   44.880  314.200   44.625  497.034 37.682  505.130 36.847  -8.096222      52.70279 
1 1 1 0   15  4  o 92.632  19.518  10.795    4.2270  12.894    5.0728  6.0266    7.6455  101.187 21.433  80.016  29.711  21.17165       36.63490 
1 1 1 0   15  5  o 471.533 28.409  272.137   32.191  0.0000    0.0000  272.137   32.191  ?       ?       471.533 28.409  0.000000       28.40908 
1 1 1 0   15  6  f 118.851 15.650  17.401    4.3814  27.143    9.2408  14.576    4.9764  146.956 27.042  107.920 19.830  39.03680       33.53387 
1 1 1 0   15  7  o 409.232 22.595  204.291   22.237  149.828   31.397  259.105   31.498  346.639 38.147  459.686 28.523  -113.0467      47.63157 
1 1 1 0   15  8  o 545.068 28.268  364.205   37.071  260.284   52.331  468.892   52.523  453.501 48.551  616.052 35.464  -162.5515      60.12432 
1 1 1 0   15  9  f 115.913 22.864  16.931    6.1708  16.931    6.1708  0.0000    0.0000  115.913 22.864  ?       ?       0.000000       22.86380 
1 1 1 0   15  10 o 289.149 18.385  102.031   12.768  67.959    17.944  136.972   18.171  232.549 32.877  334.342 22.646  -101.7924      39.92118 
1 1 1 0   15  11 o 232.457 16.669  66.003    9.2929  49.995    12.976  82.861    13.315  199.867 27.629  259.686 21.429  -59.81882      34.96511 
1 1 1 0   15  12 o 53.464  21.990  1.1360    4.5645  0.0000    0.0000  1.1360    4.5645  ?       ?       53.464  21.990  0.000000       21.99008 
1 1 1 0   15  13 o 347.752 20.551  148.577   17.177  108.647   24.097  189.826   24.492  292.210 34.844  391.226 26.080  -99.01669      43.52277 
1 1 1 0   15  14 o 171.783 15.519  36.252    6.3666  27.113    8.8258  46.166    9.1930  145.862 26.017  193.022 20.018  -47.16008      32.82691 
1 1 1 0   15  15 o 70.975  22.515  6.1492    4.3307  6.1492    4.3307  0.0000    0.0000  70.975  22.515  ?       ?       0.000000       22.51547 
1 1 1 0   15  16 o 109.668 15.842  15.011    4.0731  14.296    5.5553  15.842    5.9896  105.450 22.507  110.987 23.106  -5.536270      32.25565 
1 1 1 0   15  17 o 32.014  14.454  -1.2358   2.3742  -2.2441   2.9886  0.4892    3.9089  34.106  15.708  47.648  20.032  -13.54169      25.45665 
1 1 1 0   15  18 o 352.313 29.678  160.578   25.009  0.0000    0.0000  160.578   25.009  ?       ?       352.313 29.678  0.000000       29.67801 
1 1 1 0   15  19 o 211.402 16.216  55.487    8.2129  35.178    11.414  77.288    11.826  162.270 30.249  248.052 19.915  -85.78201      36.21590 
1 1 1 0   15  20 o 44.420  16.862  1.7884    2.4920  2.7374    3.1819  0.2828    4.0079  51.964  19.190  47.222  20.088  4.741638       27.78158 
1 1 1 0   15  21 o 78.643  22.283  8.1079    4.4228  8.1079    4.4228  0.0000    0.0000  78.643  22.283  ?       ?       0.000000       22.28274 
1 1 1 0   15  22 o 63.047  19.172  5.0741    3.1770  10.111    3.9147  -4.6434   5.4376  88.004  18.984  44.100  20.609  43.90456       28.01963 
1 1 1 0   16  0  o 884.683 43.664  966.283   92.970  946.979   131.767 985.419   131.195 865.152 63.529  883.637 61.890  -18.48511      88.69211 
1 1 1 0   16  1  o 364.078 29.866  162.672   26.021  162.672   26.021  0.0000    0.0000  364.078 29.866  ?       ?       0.000000       29.86637 
1 1 1 0   16  2  o 189.205 16.844  43.701    7.6139  43.701    7.6139  0.0000    0.0000  189.205 16.844  ?       ?       0.000000       16.84441 
1 1 1 0   16  3  o 689.700 34.476  584.402   57.224  595.216   81.112  573.686   80.744  690.007 49.010  677.003 49.749  13.00415       69.83496 
1 1 1 0   16  4  o 559.581 33.308  385.012   44.794  382.270   78.061  386.358   54.696  546.588 60.148  558.007 40.884  -11.41870      72.72796 
1 1 1 0   16  5  o 1634.26 141.452 4168.22   552.607 0.0000    0.0000  4168.22   552.607 ?       ?       1634.26 141.452 0.000000       141.4519 
1 1 1 0   16  6  o 712.447 42.701  632.278   73.110  506.492   89.454  885.328   126.878 628.080 59.711  828.254 63.946  -200.1747      87.49019 
1 1 1 0   16  7  o 73.516  18.597  6.8168    3.3026  7.6326    4.6284  5.9705    4.7140  78.469  22.970  71.577  23.558  6.891769       32.90340 
1 1 1 0   16  8  f 155.718 22.875  30.175    8.3434  30.175    8.3434  0.0000    0.0000  155.718 22.875  ?       ?       0.000000       22.87475 
1 1 1 0   16  9  o 192.190 15.891  45.140    7.3073  30.672    10.168  60.594    10.509  155.770 28.071  222.217 19.795  -66.44678      34.34809 
1 1 1 0   16  10 o 423.143 23.504  219.941   23.917  162.434   33.719  278.165   33.928  357.512 39.737  473.617 29.824  -116.1051      49.68376 
1 1 1 0   16  11 o 505.183 38.752  323.985   46.902  0.0000    0.0000  323.985   46.902  ?       ?       505.183 38.752  0.000000       38.75156 
1 1 1 0   16  12 o 353.170 20.827  153.413   17.679  103.709   24.852  204.330   25.154  284.131 37.116  405.836 25.807  -121.7050      45.20633 
1 1 1 0   16  13 o 174.164 13.172  37.091    5.4975  27.046    8.6637  43.862    7.1129  145.715 25.559  188.997 15.731  -43.28178      30.01221 
1 1 1 0   16  14 o 95.009  24.565  11.641    5.6760  11.641    5.6760  0.0000    0.0000  95.009  24.565  ?       ?       0.000000       24.56549 
1 1 1 0   16  15 o 271.689 21.539  91.986    14.013  68.984    17.086  139.236   24.489  230.870 31.473  329.391 31.165  -98.52179      44.29271 
1 1 1 0   16  16 o 236.067 17.293  68.933    9.7875  45.628    13.446  95.195    14.274  186.634 30.925  275.862 21.604  -89.22826      37.72384 
1 1 1 0   16  17 o 199.670 16.828  49.483    8.0364  0.0000    0.0000  49.483    8.0364  ?       ?       199.670 16.828  0.000000       16.82784 
1 1 1 0   16  18 o 171.207 15.692  36.435    6.4140  25.383    8.7207  49.460    9.4668  138.586 27.036  198.010 20.081  -59.42357      33.67736 
1 1 1 0   16  19 o 104.364 16.466  13.805    4.0113  10.536    5.4039  17.816    5.9862  89.280  24.387  117.003 21.999  -27.72210      32.84331 
1 1 1 0   16  20 o 182.544 24.443  43.517    10.502  43.517    10.502  0.0000    0.0000  182.544 24.443  ?       ?       0.000000       24.44288 
1 1 1 0   16  21 o 140.550 15.942  24.882    5.3139  16.399    7.0780  35.839    8.0445  109.692 26.929  167.003 20.374  -57.31078      33.76804 
1 1 1 0   17  0  f 73.903  22.756  6.6248    4.4580  8.0530    5.2893  3.1221    8.2835  81.228  24.744  74.571  30.010  6.656723       38.89551 
1 1 1 0   17  1  f 413.557 20.948  208.171   20.847  208.171   20.847  0.0000    0.0000  413.557 20.948  ?       ?       0.000000       20.94769 
1 1 1 0   17  2  o 755.947 37.478  704.852   68.186  705.972   96.653  703.744   96.207  748.152 53.872  747.067 53.700  1.085083       76.06480 
1 1 1 0   17  3  o 1032.41 51.315  1338.92   127.500 1327.31   180.528 1350.47   180.098 1006.19 74.853  1015.93 73.934  -9.744141      105.2102 
1 1 1 0   17  4  o 205.955 22.783  52.230    11.139  0.0000    0.0000  52.230    11.139  ?       ?       205.955 22.783  0.000000       22.78257 
1 1 1 0   17  5  o 291.486 15.811  103.293   11.085  107.011   18.509  101.214   13.841  294.902 26.271  287.907 20.038  6.994293       33.04115 
1 1 1 0   17  6  o 308.079 19.159  115.791   14.179  88.269    20.031  143.433   20.075  266.135 31.805  341.955 24.478  -75.82040      40.13384 
1 1 1 0   17  7  o 182.573 23.249  41.330    10.015  41.330    10.015  0.0000    0.0000  182.573 23.249  ?       ?       0.000000       23.24879 
1 1 1 0   17  8  o 772.353 33.358  741.112   62.054  482.562   99.212  907.265   79.532  594.223 70.531  850.468 38.838  -256.2447      80.51656 
1 1 1 0   17  9  f 25.623  12.249  -2.9415   2.1365  -1.8220   2.9226  -4.2265   3.1311  34.831  15.849  31.140  14.871  3.691208       21.73313 
1 1 1 0   17  10 f 113.613 22.672  16.383    6.0007  0.0000    0.0000  16.383    6.0007  ?       ?       113.613 22.672  0.000000       22.67223 
1 1 1 0   17  11 o 102.778 17.708  13.258    4.2353  5.7818    5.9900  20.733    5.9894  73.736  26.463  128.640 19.929  -54.90403      33.12844 
1 1 1 0   17  12 o 178.262 15.973  39.099    6.8015  26.743    9.5492  51.822    9.6898  143.936 28.489  204.472 19.880  -60.53612      34.73919 
1 1 1 0   17  13 o 406.933 35.751  214.495   34.766  214.495   34.766  0.0000    0.0000  406.933 35.751  ?       ?       0.000000       35.75111 
1 1 1 0   17  14 f 152.726 16.077  28.884    5.8392  16.569    7.9471  43.335    8.6084  112.316 29.081  186.477 19.405  -74.16178      34.96088 
1 1 1 0   17  15 o 382.785 22.758  183.637   20.936  122.677   29.351  246.786   29.873  299.841 41.670  439.645 28.295  -139.8041      50.36871 
1 1 1 0   17  16 o 317.373 21.274  126.376   16.206  0.0000    0.0000  126.376   16.206  ?       ?       317.373 21.274  0.000000       21.27361 
1 1 1 0   17  17 o 127.441 16.581  20.400    4.9807  12.178    6.5790  31.440    7.6232  95.857  27.183  157.234 20.575  -61.37658      34.09181 
1 1 1 0   17  18 o 76.604  18.967  7.6203    3.4890  8.4087    4.4773  6.4013    5.5674  80.206  22.312  73.353  25.588  6.852448       33.94937 
1 1 1 0   17  19 o 200.416 25.658  52.758    12.130  52.758    12.130  0.0000    0.0000  200.416 25.658  ?       ?       0.000000       25.65801 
1 1 1 0   17  20 o 69.189  18.597  6.2325    3.1728  2.3296    4.0171  12.705    5.1732  53.622  21.119  97.836  22.388  -44.21430      30.77708 
1 1 1 0   18  0  o 110.422 26.266  15.454    6.8998  15.454    6.8998  0.0000    0.0000  110.422 26.266  ?       ?       0.000000       26.26629 
1 1 1 0   18  1  o 800.565 39.980  793.952   77.027  813.400   109.268 774.741   108.600 799.974 56.949  779.855 58.099  20.11896       81.35489 
1 1 1 0   18  2  o 863.639 43.073  928.928   89.524  932.347   126.904 925.542   126.311 851.279 62.177  848.207 62.113  3.071777       87.88616 
1 1 1 0   18  3  o 1345.62 108.693 2632.56   350.103 0.0000    0.0000  2632.56   350.103 ?       ?       1345.62 108.693 0.000000       108.6934 
1 1 1 0   18  4  o 376.801 21.379  173.383   19.368  169.016   27.563  177.642   27.222  369.619 31.179  379.340 29.968  -9.720154      43.24562 
1 1 1 0   18  5  o 288.762 14.812  101.376   10.292  57.806    16.918  126.971   12.967  213.860 33.896  322.964 16.687  -109.1035      37.78109 
1 1 1 0   18  6  o 35.767  16.564  -2.8763   3.3908  -2.8763   3.3908  0.0000    0.0000  35.767  16.564  ?       ?       0.000000       16.56449 
1 1 1 0   18  7  o 57.103  19.185  3.7268    3.1225  1.9154    4.3277  5.6939    4.5098  54.795  21.812  69.769  23.046  -14.97364      31.73170 
1 1 1 0   18  8  o 436.281 21.899  233.764   22.992  253.922   39.996  223.814   28.099  447.642 37.349  424.760 27.550  22.88242       46.41043 
1 1 1 0   18  9  o 130.279 23.188  21.471    7.0259  0.0000    0.0000  21.471    7.0259  ?       ?       130.279 23.188  0.000000       23.18805 
1 1 1 0   18  10 o 193.269 15.749  45.844    7.2849  34.846    10.339  56.686    10.266  165.548 26.784  214.026 20.103  -48.47768      33.48865 
1 1 1 0   18  11 o 205.710 16.924  52.119    8.3305  41.403    11.877  62.496    11.688  179.853 28.286  223.975 21.894  -44.12112      35.76918 
1 1 1 0   18  12 o 345.040 32.125  152.830   26.453  152.830   26.453  0.0000    0.0000  345.040 32.125  ?       ?       0.000000       32.12498 
1 1 1 0   18  13 o 97.458  18.552  12.074    4.2057  2.9614    5.8378  21.907    6.0643  63.894  25.367  131.827 19.654  -67.93313      32.08958 
1 1 1 0   18  14 o 237.583 17.865  70.025    10.172  43.483    14.004  99.665    14.799  180.609 33.346  281.866 21.920  -101.2571      39.90522 
1 1 1 0   18  15 o 335.517 29.752  146.466   23.850  0.0000    0.0000  146.466   23.850  ?       ?       335.517 29.752  0.000000       29.75164 
1 1 1 0   18  16 o 128.386 16.808  20.735    5.0847  18.519    6.7974  23.550    7.6615  118.663 24.538  134.184 24.555  -15.52159      34.71376 
1 1 1 0   18  17 o 123.493 17.250  19.298    5.0028  13.211    6.6139  27.439    7.6484  99.257  26.924  145.615 22.479  -46.35816      35.07447 
1 1 1 0   18  18 o 209.568 26.390  57.959    13.056  57.959    13.056  0.0000    0.0000  209.568 26.390  ?       ?       0.000000       26.38989 
1 1 1 0   18  19 o 29.287  13.602  -1.9554   2.3111  -2.6748   2.6882  0.0833    4.5251  30.589  14.358  49.156  21.138  -18.56643      25.55260 
1 1 1 0   19  0  f 116.478 19.130  16.900    5.1929  14.092    7.5441  19.429    7.1587  105.618 28.799  124.099 24.762  -18.48048      37.98107 
1 1 1 0   19  1  o 41.341  18.028  -0.6801   3.3860  0.9338    4.8603  -2.2019   4.7198  54.511  22.582  45.835  20.563  8.675999       30.54188 
1 1 1 0   19  2  o 675.953 37.697  568.150   61.275  0.0000    0.0000  568.150   61.275  ?       ?       675.953 37.697  0.000000       37.69730 
1 1 1 0   19  3  o 867.995 38.387  939.548   80.244  855.053   128.428 993.659   102.775 802.370 66.907  884.513 48.312  -82.14349      82.52625 
1 1 1 0   19  4  o 75.830  18.665  7.2754    3.3936  16.640    5.4045  1.1796    4.3604  115.219 20.163  52.630  21.553  62.58942       29.51398 
1 1 1 0   19  5  o 79.848  24.594  7.8237    5.2070  7.8237    5.2070  0.0000    0.0000  79.848  24.594  ?       ?       0.000000       24.59435 
1 1 1 0   19  6  o 282.530 15.148  97.302    10.295  65.980    16.954  115.598   12.957  228.391 31.592  307.537 17.524  -79.14561      36.12682 
1 1 1 0   19  7  o 56.529  18.700  3.7195    2.9689  5.8588    4.4944  2.0634    3.9544  70.304  22.996  53.439  20.982  16.86485       31.12953 
1 1 1 0   19  8  o 77.527  24.268  7.3772    5.0469  0.0000    0.0000  7.3772    5.0469  ?       ?       77.527  24.268  0.000000       24.26786 
1 1 1 0   19  9  o 41.095  17.237  0.3360    2.8838  -3.3258   3.8162  5.2107    4.4031  37.615  17.473  67.195  22.781  -29.57990      28.71027 
1 1 1 0   19  10 o 375.960 22.235  175.508   20.092  120.224   28.371  231.130   28.457  301.524 39.956  428.460 27.659  -126.9359      48.59547 
1 1 1 0   19  11 o 50.807  21.611  0.1976    4.6379  0.1976    4.6379  0.0000    0.0000  50.807  21.611  ?       ?       0.000000       21.61142 
1 1 1 0   19  12 o 61.924  18.863  4.7644    3.0738  0.8724    4.7738  7.5209    4.0175  53.267  22.249  76.622  21.066  -23.35524      30.63985 
1 1 1 0   19  13 o 225.850 17.467  63.300    9.4500  41.216    13.232  86.289    13.500  175.938 32.344  262.151 21.521  -86.21346      38.84925 
1 1 1 0   19  14 o 104.257 26.631  14.413    6.7263  0.0000    0.0000  14.413    6.7263  ?       ?       104.257 26.631  0.000000       26.63089 
1 1 1 0   19  15 o 120.250 18.327  18.379    5.1525  13.164    6.8031  25.394    7.8909  99.280  27.459  139.474 24.318  -40.19395      36.67965 
1 1 1 0   19  16 o 128.855 16.918  20.958    5.1358  11.773    6.9242  32.191    7.6573  93.959  28.246  158.741 20.456  -64.78191      34.87482 
1 1 1 0   19  17 o 48.241  20.283  0.6803    4.0079  0.6803    4.0079  0.0000    0.0000  48.241  20.283  ?       ?       0.000000       20.28335 
1 1 1 0   20  0  o 104.378 19.832  13.688    4.8149  17.345    7.1555  10.662    6.5090  116.823 26.036  92.527  27.282  24.29556       37.71209 
1 1 1 0   20  1  o 325.559 27.876  131.062   21.699  0.0000    0.0000  131.062   21.699  ?       ?       325.559 27.876  0.000000       27.87568 
1 1 1 0   20  2  o 418.658 24.377  215.388   24.532  165.575   34.884  264.124   34.505  361.006 40.736  461.264 31.168  -100.2580      51.29211 
1 1 1 0   20  3  o 302.873 19.758  112.382   14.369  79.645    20.379  144.745   20.262  250.643 34.600  342.576 24.664  -91.93318      42.49068 
1 1 1 0   20  4  o 80.164  23.394  8.0396    4.8073  8.0396    4.8073  0.0000    0.0000  80.164  23.394  ?       ?       0.000000       23.39443 
1 1 1 0   20  5  f 494.149 20.964  299.667   24.953  345.604   51.691  285.710   28.492  518.659 41.631  480.991 24.618  37.66730       48.36512 
1 1 1 0   20  6  o 246.553 14.621  74.232    8.6639  53.121    14.346  86.352    10.870  204.363 29.967  265.460 17.051  -61.09676      34.47874 
1 1 1 0   20  7  o 108.446 24.147  15.103    6.1597  0.0000    0.0000  15.103    6.1597  ?       ?       108.446 24.147  0.000000       24.14725 
1 1 1 0   20  8  f 29.207  13.772  -2.8068   2.5237  -2.6232   3.5686  -2.9906   3.5694  37.420  17.209  36.626  16.974  0.7942924      24.17142 
1 1 1 0   20  9  o 39.899  17.309  -0.4147   3.0879  -3.4291   4.5541  2.1504    4.2011  41.980  19.355  54.654  21.575  -12.67376      28.98450 
1 1 1 0   20  10 o 130.619 24.732  21.992    7.5137  21.992    7.5137  0.0000    0.0000  130.619 24.732  ?       ?       0.000000       24.73219 
1 1 1 0   20  11 o 242.185 17.783  72.698    10.325  56.152    14.798  88.394    14.414  207.415 30.459  265.077 22.742  -57.66139      38.01281 
1 1 1 0   20  12 o 254.542 18.832  80.770    11.491  49.271    15.977  114.517   16.538  190.261 36.104  301.143 22.919  -110.8821      42.76425 
1 1 1 0   20  13 o 311.539 21.091  122.258   15.770  0.0000    0.0000  122.258   15.770  ?       ?       311.539 21.091  0.000000       21.09140 
1 1 1 0   20  14 o 31.885  14.764  -2.1767   2.6923  0.9082    3.5586  -6.3056   4.1170  46.752  19.341  34.163  16.503  12.58842       25.42494 
1 1 1 0   20  15 o 53.213  20.080  2.7224    3.5216  0.0938    4.5702  6.5646    5.5254  49.581  21.280  73.702  25.504  -24.12091      33.21584 
1 1 1 0   20  16 o 53.826  21.487  2.1258    4.2111  2.1258    4.2111  0.0000    0.0000  53.826  21.487  ?       ?       0.000000       21.48676 
1 1 1 0   21  0  o 670.783 50.169  582.113   80.656  0.0000    0.0000  582.113   80.656  ?       ?       670.783 50.169  0.000000       50.16885 
1 1 1 0   21  1  o 528.827 30.343  347.651   38.577  250.492   54.815  442.993   54.301  435.542 53.236  592.303 38.177  -156.7609      65.50956 
1 1 1 0   21  2  o 522.614 29.647  339.828   37.252  242.997   52.905  435.049   52.463  428.273 52.248  586.609 37.237  -158.3365      64.15898 
1 1 1 0   21  3  o 123.671 25.294  19.524    7.2971  19.524    7.2971  0.0000    0.0000  123.671 25.294  ?       ?       0.000000       25.29407 
1 1 1 0   21  4  o 160.548 16.384  31.752    6.2615  24.068    8.8047  39.614    8.9065  136.924 27.589  178.460 21.079  -41.53575      34.72004 
1 1 1 0   21  5  o 128.551 15.471  20.436    4.7051  2.2820    6.4383  41.243    6.8928  64.745  26.312  183.208 15.736  -118.4636      30.65812 
1 1 1 0   21  6  o 77.964  22.918  7.6625    4.5989  0.0000    0.0000  7.6625    4.5989  ?       ?       77.964  22.918  0.000000       22.91763 
1 1 1 0   21  7  o 289.218 19.482  103.443   13.524  64.853    19.181  141.594   19.071  221.423 37.198  336.786 23.604  -115.3635      44.05558 
1 1 1 0   21  8  o 221.264 17.034  60.439    9.0292  46.339    12.840  74.233    12.700  189.468 28.991  243.713 21.814  -54.24504      36.28135 
1 1 1 0   21  9  o 70.517  23.237  5.9978    4.5857  3.4501    5.5901  11.239    8.0183  64.344  25.039  94.434  30.703  -30.09070      39.61877 
1 1 1 0   21  10 o 82.608  22.383  8.8267    4.5741  10.864    5.8228  5.5439    7.3918  91.303  25.461  75.924  28.989  15.37897       38.58286 
1 1 1 0   21  11 o 180.096 17.759  40.532    7.6213  26.370    10.575  55.835    10.993  139.526 32.068  209.876 22.023  -70.35005      38.90239 
1 1 1 0   21  12 o 269.885 27.288  94.726    17.536  0.0000    0.0000  94.726    17.536  ?       ?       269.885 27.288  0.000000       27.28773 
1 1 1 0   21  13 o 360.699 22.763  165.786   19.721  108.927   27.827  223.165   27.954  273.862 43.544  413.013 28.204  -139.1518      51.88039 
1 1 1 0   21  14 o 82.428  21.702  8.9446    4.3772  7.0334    6.1562  10.899    6.2249  76.421  26.889  90.372  26.689  -13.95065      37.88527 
1 1 1 0   21  15 o 61.200  23.396  3.6090    4.8186  3.6090    4.8186  0.0000    0.0000  61.200  23.396  ?       ?       0.000000       23.39600 
1 1 1 0   22  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   22  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   22  2  f 49.472  22.193  -2.4037   5.4966  -2.4037   5.4966  0.0000    0.0000  49.472  22.193  ?       ?       0.000000       22.19339 
1 1 1 0   22  3  o 93.867  22.317  11.295    4.9829  5.3579    6.3056  21.167    8.1312  73.106  27.012  128.080 27.141  -54.97395      38.29178 
1 1 1 0   22  4  o 134.152 15.373  22.252    4.8891  4.0329    7.3474  36.729    6.5496  72.471  28.556  172.668 15.890  -100.1969      32.67952 
1 1 1 0   22  5  o 187.764 23.237  44.374    10.309  0.0000    0.0000  44.374    10.309  ?       ?       187.764 23.237  0.000000       23.23713 
1 1 1 0   22  6  o 148.270 17.382  27.349    6.1042  11.131    7.5800  57.272    10.296  93.926  29.787  214.446 20.122  -120.5196      35.94669 
1 1 1 0   22  7  o 278.099 19.367  96.025    12.922  64.952    18.434  126.039   18.118  220.959 35.779  316.602 23.879  -95.64296      43.01591 
1 1 1 0   22  8  o 461.339 27.210  271.195   30.172  191.448   42.824  349.802   42.517  365.775 49.785  516.321 34.303  -150.5461      60.45883 
1 1 1 0   22  9  o 169.761 26.431  37.427    10.480  37.427    10.480  0.0000    0.0000  169.761 26.431  ?       ?       0.000000       26.43139 
1 1 1 0   22  10 o 226.600 15.296  63.539    8.3190  49.350    13.300  72.658    10.662  193.206 29.443  241.074 18.460  -47.86792      34.75142 
1 1 1 0   22  11 o 60.404  24.789  2.0282    5.7840  0.0000    0.0000  2.0282    5.7840  ?       ?       60.404  24.789  0.000000       24.78942 
1 1 1 0   22  12 o 220.281 20.790  61.714    10.926  61.174    18.720  61.993    13.455  207.133 38.863  217.681 26.123  -10.54764      46.82684 
1 1 1 0   22  13 o 151.223 18.868  29.110    6.7390  13.705    9.2478  46.552    9.8406  100.611 32.990  190.233 21.821  -89.62145      39.55420 
1 1 1 0   23  0  o 110.011 19.160  15.249    4.9040  13.943    5.8181  18.455    9.1133  104.232 23.663  119.003 31.306  -14.77077      39.24283 
1 1 1 0   23  1  o 270.480 23.649  91.252    15.288  69.880    18.685  134.533   26.590  232.201 34.368  323.385 34.595  -91.18402      48.76432 
1 1 1 0   23  2  f 100.659 28.204  13.095    7.1267  13.095    7.1267  0.0000    0.0000  100.659 28.204  ?       ?       0.000000       28.20390 
1 1 1 0   23  3  o 49.948  19.244  2.0614    3.2777  5.8742    5.1910  -0.4665   4.2268  71.615  24.723  46.811  20.280  24.80401       31.97674 
1 1 1 0   23  4  o 72.759  30.006  2.6199    8.5292  0.0000    0.0000  2.6199    8.5292  ?       ?       72.759  30.006  0.000000       30.00646 
1 1 1 0   23  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   23  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   23  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   23  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 0   23  9  o 157.816 24.315  32.324    8.9672  31.718    12.883  32.893    12.490  150.660 35.926  154.286 34.408  -3.625900      49.74475 
1 1 1 0   23  10 o 111.730 26.766  16.740    7.1251  0.0000    0.0000  16.740    7.1251  ?       ?       111.730 26.766  0.000000       26.76608 
1 1 1 0   23  11 o 130.798 18.222  21.772    5.5980  20.517    7.6678  23.204    8.1917  123.637 26.486  131.575 26.702  -7.937645      37.60971 
1 1 1 0   23  12 o 57.415  21.962  3.0989    4.2478  1.0346    5.7568  5.5662    6.2935  57.385  24.228  71.916  26.906  -14.53144      36.20737 
1 1 1 0   24  0  o 123.288 15.653  18.870    4.5542  13.583    6.8359  23.089    6.1067  102.289 27.209  135.738 19.168  -33.44834      33.28305 
1 1 1 0   24  1  o 158.143 28.229  32.358    10.382  32.358    10.382  0.0000    0.0000  158.143 28.229  ?       ?       0.000000       28.22949 
1 1 1 0   24  2  f 158.594 15.815  31.111    5.9746  22.462    9.7694  36.278    7.5514  130.134 31.448  170.631 18.634  -40.49651      36.55437 
1 1 1 0   24  3  f 137.712 21.199  24.058    6.8222  10.838    13.260  28.817    7.9560  101.695 38.827  150.524 22.590  -48.82941      44.92019 
1 1 1 0   24  4  o 47.251  19.806  0.5710    3.8035  6.8598    6.5813  -2.5828   4.6606  77.875  27.763  44.159  20.062  33.71624       34.25317 
1 1 1 0   24  5  o 34.791  16.193  -2.9128   3.3026  0.9707    5.1842  -5.5652   4.2844  55.294  23.147  36.428  17.396  18.86629       28.95497 
1 1 1 0   24  6  f 75.084  21.455  7.2588    4.0831  -3.6958   6.3663  14.914    5.3219  50.822  23.227  107.380 21.281  -56.55806      31.50233 
1 1 1 0   24  7  o 64.782  25.170  3.7057    5.6421  3.7057    5.6421  0.0000    0.0000  64.782  25.170  ?       ?       0.000000       25.17035 
1 1 1 0   24  8  o 294.383 20.791  109.538   14.681  74.469    20.933  143.488   20.596  229.763 39.138  333.195 25.805  -103.4320      46.87940 
1 1 1 0   24  9  o 120.679 23.586  19.178    6.6252  0.0000    0.0000  19.178    6.6252  ?       ?       120.679 23.586  0.000000       23.58550 
1 1 1 0   24  10 o 65.339  21.667  5.2461    3.9853  4.0373    5.5247  6.5575    5.7543  65.003  25.001  74.000  25.999  -8.997307      36.06935 
1 1 1 0   25  0  o 394.340 43.041  211.487   40.312  211.487   40.312  0.0000    0.0000  394.340 43.041  ?       ?       0.000000       43.04114 
1 1 1 0   25  1  o 306.350 21.374  117.331   15.709  94.364    22.771  138.188   21.700  266.039 36.407  328.937 27.579  -62.89813      45.67354 
1 1 1 0   25  2  o 192.100 15.110  45.560    6.9514  23.391    9.9651  66.572    9.7018  131.974 31.679  231.629 17.478  -99.65494      36.18058 
1 1 1 0   25  3  o 93.960  26.700  11.583    6.3409  0.0000    0.0000  11.583    6.3409  ?       ?       93.960  26.700  0.000000       26.70019 
1 1 1 0   25  4  o 207.324 15.503  53.242    7.7033  22.368    12.642  71.476    9.7154  126.688 38.184  239.839 16.887  -113.1507      41.75126 
1 1 1 0   25  5  o 145.726 17.480  26.695    6.0272  23.112    8.8173  29.839    8.2578  131.319 28.622  152.017 23.237  -20.69867      36.86687 
1 1 1 0   25  6  o 72.285  26.903  5.5617    6.2754  5.5617    6.2754  0.0000    0.0000  72.285  26.903  ?       ?       0.000000       26.90254 
1 1 1 0   25  7  o 59.062  20.628  4.0121    3.6188  0.6562    5.4109  6.7282    4.8677  55.059  23.379  73.211  23.931  -18.15166      33.45512 
1 1 1 0   25  8  o 62.264  23.918  3.6592    5.0522  1.7966    9.1332  4.4804    6.0646  71.259  30.320  68.055  26.189  3.203636       40.06420 
1 1 1 0   26  0  o 279.167 19.388  97.257    12.986  43.167    18.192  153.461   18.544  173.610 43.497  349.333 22.101  -175.7236      48.78959 
1 1 1 0   26  1  o 98.940  27.993  12.962    6.9851  -0.3561   9.7639  26.925    9.9972  70.329  30.642  141.777 30.137  -71.44875      42.97861 
1 1 1 0   26  2  o 245.006 42.274  85.235    24.102  0.0000    0.0000  85.235    24.102  ?       ?       245.006 42.274  0.000000       42.27449 
1 1 1 0   26  3  o 171.731 15.507  36.673    6.3598  25.692    12.704  40.345    7.3468  134.845 37.610  179.620 17.150  -44.77528      41.33546 
1 1 1 0   26  4  o 65.835  22.561  5.1433    4.3204  3.0416    7.0181  6.4258    5.4824  67.470  27.452  73.316  25.403  -5.845871      37.40170 
1 1 1 0   26  5  o 94.255  28.959  11.862    7.2248  11.862    7.2248  0.0000    0.0000  94.255  28.959  ?       ?       0.000000       28.95935 
1 1 1 0   26  6  o 41.314  18.330  -1.0494   3.6429  2.6206    5.3856  -4.1450   4.9462  60.250  24.214  42.437  19.773  17.81305       31.26195 
1 1 1 0   27  0  o 64.224  26.766  1.8255    6.8867  -0.6725   9.7161  4.3475    9.7627  69.352  30.384  78.964  32.283  -9.612030      44.33262 
1 1 1 0   27  1  o 104.550 31.560  14.756    8.6313  0.0000    0.0000  14.756    8.6313  ?       ?       104.550 31.560  0.000000       31.55971 
1 1 1 0   27  2  o 144.954 22.430  27.192    7.5962  27.523    11.308  26.920    10.254  140.516 33.757  140.235 31.103  0.2814636      45.90132 
1 1 1 0   27  3  o 173.322 17.906  37.870    7.3848  32.335    12.249  41.031    9.2562  151.932 34.219  178.668 21.917  -26.73628      40.63622 
1 1 1 0   27  4  o 81.696  31.079  7.2016    8.4762  7.2016    8.4762  0.0000    0.0000  81.696  31.079  ?       ?       0.000000       31.07866 
1 1 1 0   28  0  o 78.962  31.284  5.6804    8.8618  0.0000    0.0000  5.6804    8.8618  ?       ?       78.962  31.284  0.000000       31.28378 
1 1 1 0   28  1  o 38.936  19.144  -12.2847  6.2756  -19.8615  14.616  -10.5722  6.9488  63.534  30.787  43.892  21.260  19.64170       37.41423 
1 1 1 1   -31 12 o 202.757 27.062  54.394    12.917  59.550    25.381  52.592    15.005  189.561 53.266  195.368 32.986  -5.806992      62.65231 
1 1 1 1   -31 13 o 213.362 22.959  58.772    11.640  60.472    14.524  55.718    19.463  212.482 29.075  193.153 42.859  19.32971       51.79058 
1 1 1 1   -31 14 f 109.636 38.026  16.544    12.286  37.584    17.897  -2.2119   16.897  156.033 45.023  85.806  38.667  70.22701       59.34797 
1 1 1 1   -31 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -31 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -30 5  o 97.237  33.663  12.316    9.6267  10.294    15.725  13.528    12.175  101.294 41.136  102.847 37.613  -1.553032      55.73961 
1 1 1 1   -30 6  o 66.145  27.087  2.7851    6.8867  6.1183    10.203  -0.0036   9.3330  83.075  33.350  68.677  29.940  14.39801       44.81750 
1 1 1 1   -30 7  o 155.181 28.246  32.306    10.192  45.953    14.384  18.545    14.445  182.070 33.973  115.831 41.147  66.23937       53.36016 
1 1 1 1   -30 8  o 210.812 34.074  61.272    16.751  61.272    16.751  0.0000    0.0000  210.812 34.074  ?       ?       0.000000       34.07438 
1 1 1 1   -30 9  o 285.886 19.923  103.277   13.665  104.660   17.919  101.356   21.123  283.022 26.535  273.321 32.657  9.700623       42.07840 
1 1 1 1   -30 10 o 160.868 33.415  35.880    12.553  55.606    19.721  22.444    16.276  193.578 43.285  124.982 43.740  68.59633       61.53691 
1 1 1 1   -30 11 o 94.656  45.427  -24.4230  30.020  0.0000    0.0000  -24.4230  30.020  ?       ?       94.656  45.427  0.000000       45.42677 
1 1 1 1   -30 12 o 206.732 22.376  54.822    10.990  63.050    13.892  41.058    17.967  219.170 26.812  165.103 44.200  54.06714       51.69648 
1 1 1 1   -30 13 o 140.064 31.914  27.058    10.550  28.799    13.913  24.703    16.184  140.767 39.395  129.928 43.676  10.83870       58.81757 
1 1 1 1   -30 14 o 132.253 40.706  25.521    14.267  25.521    14.267  0.0000    0.0000  132.253 40.706  ?       ?       0.000000       40.70624 
1 1 1 1   -30 15 o 175.740 25.847  40.598    10.639  42.050    13.421  38.143    17.452  174.656 33.039  158.874 43.995  15.78175       55.01979 
1 1 1 1   -30 16 o 127.293 28.364  21.972    8.4937  22.759    10.610  20.568    14.172  127.189 33.929  120.152 40.869  7.037117       53.11713 
1 1 1 1   -30 17 o 184.526 35.655  47.945    15.309  0.0000    0.0000  47.945    15.309  ?       ?       184.526 35.655  0.000000       35.65493 
1 1 1 1   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -30 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -29 2  o 63.614  27.290  0.6746    7.5089  0.7861    10.885  0.5733    10.372  74.883  32.493  73.000  31.696  1.882988       45.39203 
1 1 1 1   -29 3  o 89.075  31.546  9.8350    8.4841  12.757    12.147  7.0516    11.855  101.232 37.475  88.719  35.831  12.51372       51.84829 
1 1 1 1   -29 4  o 154.339 33.168  32.970    11.990  25.167    21.451  36.516    14.460  131.892 49.606  159.625 38.061  -27.73268      62.52508 
1 1 1 1   -29 5  o 90.229  30.296  10.432    7.7873  20.528    11.025  0.3780    11.001  121.121 35.450  74.861  32.573  46.26025       48.14244 
1 1 1 1   -29 6  o 103.614 30.782  14.480    8.2608  14.620    12.043  14.355    11.353  106.126 37.584  104.858 36.542  1.267639       52.41988 
1 1 1 1   -29 7  o 77.454  33.019  2.0012    10.868  2.0012    10.868  0.0000    0.0000  77.454  33.019  ?       ?       0.000000       33.01918 
1 1 1 1   -29 8  o 109.484 27.172  16.031    7.1483  11.266    10.003  21.003    10.219  95.683  34.215  123.405 33.463  -27.72195      47.85835 
1 1 1 1   -29 9  o 76.040  30.070  4.9932    8.1733  7.3430    10.986  2.0801    12.232  88.246  34.873  81.477  34.889  6.769806       49.32922 
1 1 1 1   -29 10 o 116.906 40.427  18.470    13.883  0.0000    0.0000  18.470    13.883  ?       ?       116.906 40.427  0.000000       40.42720 
1 1 1 1   -29 11 o 134.288 28.778  24.159    9.0493  25.031    11.531  22.760    14.602  134.141 35.178  127.077 41.441  7.064270       54.35859 
1 1 1 1   -29 12 o 78.058  30.502  5.6351    8.3235  1.0469    10.507  13.366    13.639  74.851  32.198  105.494 39.580  -30.64247      51.02276 
1 1 1 1   -29 13 o 196.662 30.542  51.547    14.031  51.547    14.031  0.0000    0.0000  196.662 30.542  ?       ?       0.000000       30.54187 
1 1 1 1   -29 14 o 108.715 31.289  16.012    8.6541  11.035    10.690  25.476    14.742  96.098  35.228  133.342 41.436  -37.24469      54.38692 
1 1 1 1   -29 15 o 119.042 28.883  19.110    8.2154  13.177    10.620  27.951    12.965  101.331 35.341  140.555 37.509  -39.22359      51.53551 
1 1 1 1   -29 16 o 182.677 35.154  46.075    14.941  0.0000    0.0000  46.075    14.941  ?       ?       182.677 35.154  0.000000       35.15438 
1 1 1 1   -29 17 o 84.194  33.349  6.5376    10.068  8.6119    13.385  3.8341    15.281  95.229  38.207  91.190  39.021  4.038414       54.61163 
1 1 1 1   -29 18 o 84.860  33.014  7.2280    9.7158  -3.8839   12.520  24.051    15.405  73.229  33.115  129.123 42.591  -55.89360      53.95019 
1 1 1 1   -29 19 o 100.005 37.928  11.836    12.600  11.836    12.600  0.0000    0.0000  100.005 37.928  ?       ?       0.000000       37.92779 
1 1 1 1   -29 20 o 62.770  28.243  -2.8383   8.9763  -2.2627   12.194  -3.5191   13.262  74.148  33.175  75.551  34.132  -1.402756      47.59798 
1 1 1 1   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -29 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -28 0  o 93.565  31.773  11.331    8.5655  11.331    8.5655  0.0000    0.0000  93.565  31.773  ?       ?       0.000000       31.77333 
1 1 1 1   -28 1  o 132.434 23.086  22.845    7.1131  36.169    10.270  10.561    9.8613  165.672 26.576  93.263  33.890  72.40848       43.06705 
1 1 1 1   -28 2  o 166.271 23.050  35.612    9.0043  39.267    17.262  34.246    10.554  163.389 43.135  160.573 28.256  2.815918       51.56577 
1 1 1 1   -28 3  o 127.886 33.329  22.533    10.393  14.568    19.735  25.590    12.226  115.295 46.347  135.048 36.595  -19.75321      59.05260 
1 1 1 1   -28 4  o 285.534 19.293  102.102   13.222  139.165   18.367  62.239    19.048  331.026 23.128  211.142 38.797  119.8839       45.16721 
1 1 1 1   -28 5  o 250.503 17.181  78.031    10.328  90.708    15.101  66.892    14.156  266.782 23.693  227.439 26.262  39.34329       35.37006 
1 1 1 1   -28 6  o 96.102  36.321  10.258    11.532  10.258    11.532  0.0000    0.0000  96.102  36.321  ?       ?       0.000000       36.32119 
1 1 1 1   -28 7  o 139.620 25.917  25.496    8.4143  29.584    11.495  20.777    12.351  147.563 33.085  122.925 37.880  24.63808       50.29423 
1 1 1 1   -28 8  o 238.408 22.909  72.067    13.024  78.969    17.788  64.093    19.121  245.181 30.725  216.035 38.050  29.14586       48.90622 
1 1 1 1   -28 9  o 105.755 36.486  14.252    11.305  0.0000    0.0000  14.252    11.305  ?       ?       105.755 36.486  0.000000       36.48579 
1 1 1 1   -28 10 o 85.601  29.003  8.9891    7.1366  -0.8881   9.3489  22.782    11.048  68.166  29.836  129.140 34.698  -60.97411      45.76186 
1 1 1 1   -28 11 o 173.732 21.105  38.176    8.6708  33.972    11.487  43.742    13.219  159.745 30.903  181.594 31.280  -21.84859      43.97137 
1 1 1 1   -28 12 o 116.592 43.554  16.569    16.478  16.569    16.478  0.0000    0.0000  116.592 43.554  ?       ?       0.000000       43.55446 
1 1 1 1   -28 13 o 152.664 24.658  30.093    8.7785  33.486    12.672  26.962    12.173  156.942 34.396  140.031 35.855  16.91100       49.68574 
1 1 1 1   -28 14 o 265.769 16.839  87.490    10.749  80.771    14.097  96.822    16.614  252.347 23.407  275.392 25.270  -23.04488      34.44479 
1 1 1 1   -28 15 o 97.521  38.341  9.3376    13.219  0.0000    0.0000  9.3376    13.219  ?       ?       97.521  38.341  0.000000       38.34074 
1 1 1 1   -28 16 o 245.957 24.236  77.172    14.205  75.268    18.560  79.865    22.070  237.462 33.287  240.356 39.398  -2.894562      51.57714 
1 1 1 1   -28 17 o 172.413 28.626  39.169    11.498  49.095    15.578  27.293    17.040  189.663 35.322  138.018 44.750  51.64534       57.01023 
1 1 1 1   -28 18 o 232.056 23.100  68.623    12.770  69.164    14.946  67.162    24.576  230.586 27.381  211.428 49.091  19.15814       56.21115 
1 1 1 1   -28 19 o 62.619  29.471  -10.1889  11.462  -14.2627  11.912  40.657    42.084  60.120  28.789  160.006 66.382  -99.88585      72.35609 
1 1 1 1   -28 20 o 295.630 23.313  111.577   16.504  113.757   20.214  107.218   28.586  294.398 28.809  270.837 45.318  23.56073       53.69965 
1 1 1 1   -28 21 o 64.795  30.710  -12.3419  12.854  -15.4334  19.511  -9.9709   17.087  80.305  37.993  79.090  36.818  1.214561       52.90599 
1 1 1 1   -28 22 o 83.615  35.740  2.9079    12.793  -9.3820   23.837  7.8800    15.162  93.975  43.658  96.710  39.958  -2.735397      59.18312 
1 1 1 1   -28 23 o 105.720 36.870  14.984    11.559  13.633    14.955  16.988    18.215  106.119 41.048  115.471 45.123  -9.352333      61.00016 
1 1 1 1   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -28 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -27 0  o 95.773  26.528  12.154    6.3442  14.551    8.9538  9.7372    8.9905  104.262 32.275  90.255  32.417  14.00777       45.74442 
1 1 1 1   -27 1  o 326.000 18.103  132.320   14.192  156.600   20.545  110.158   19.628  350.456 24.435  291.022 28.293  59.43442       37.38399 
1 1 1 1   -27 2  o 101.750 34.056  13.376    9.8410  0.0000    0.0000  13.376    9.8410  ?       ?       101.750 34.056  0.000000       34.05624 
1 1 1 1   -27 3  o 135.435 23.621  23.695    7.4426  34.584    11.360  15.506    9.8512  161.391 30.268  108.084 33.916  53.30743       45.45775 
1 1 1 1   -27 4  o 133.968 26.927  23.547    8.4068  10.322    12.073  35.996    11.713  97.794  37.117  164.839 30.558  -67.04492      48.07779 
1 1 1 1   -27 5  o 313.155 25.000  124.392   18.744  124.392   18.744  0.0000    0.0000  313.155 25.000  ?       ?       0.000000       24.99958 
1 1 1 1   -27 6  o 183.842 17.822  42.060    7.8111  53.046    11.109  31.317    10.985  204.817 22.855  153.824 30.657  50.99376       38.23906 
1 1 1 1   -27 7  o 242.112 22.159  73.649    12.809  78.799    17.593  67.840    18.684  246.533 30.189  225.643 35.467  20.88969       46.57510 
1 1 1 1   -27 8  f 102.345 37.637  11.972    12.217  0.0000    0.0000  11.972    12.217  ?       ?       102.345 37.637  0.000000       37.63711 
1 1 1 1   -27 9  o 154.169 23.531  30.320    8.4811  32.014    10.805  27.602    13.687  156.208 29.738  141.919 38.830  14.28845       48.90942 
1 1 1 1   -27 10 o 259.832 19.287  83.871    12.013  81.307    15.159  88.198    19.694  253.348 25.114  260.294 32.013  -6.946152      40.68881 
1 1 1 1   -27 11 o 108.597 37.624  14.665    12.026  14.665    12.026  0.0000    0.0000  108.597 37.624  ?       ?       0.000000       37.62370 
1 1 1 1   -27 12 o 91.008  31.052  10.040    8.1821  1.3072    11.983  17.669    11.199  80.905  34.585  115.733 36.139  -34.82799      50.02208 
1 1 1 1   -27 13 o 180.307 21.514  40.933    9.1808  26.382    12.280  59.374    13.824  139.471 36.169  215.228 27.211  -75.75671      45.26218 
1 1 1 1   -27 14 o 184.886 37.859  46.416    16.330  0.0000    0.0000  46.416    16.330  ?       ?       184.886 37.859  0.000000       37.85911 
1 1 1 1   -27 15 o 112.918 31.958  16.937    9.1027  13.303    11.337  23.529    15.270  104.169 36.502  131.554 42.337  -27.38459      55.90042 
1 1 1 1   -27 16 o 273.799 23.693  94.614    15.508  95.549    20.440  93.346    23.804  270.519 31.911  262.919 38.655  7.599487       50.12461 
1 1 1 1   -27 17 o 277.537 26.792  98.497    17.729  96.261    28.841  99.855    22.477  259.625 47.774  274.458 34.696  -14.83365      59.04347 
1 1 1 1   -27 18 o 179.187 30.679  42.374    12.795  42.374    12.795  0.0000    0.0000  179.187 30.679  ?       ?       0.000000       30.67905 
1 1 1 1   -27 19 f 308.850 19.892  119.137   14.753  107.486   20.179  132.517   21.624  287.625 29.476  320.512 28.234  -32.88754      40.81652 
1 1 1 1   -27 20 o 302.673 23.319  116.120   16.909  95.104    20.471  161.243   29.996  267.996 32.289  345.729 36.488  -77.73346      48.72302 
1 1 1 1   -27 21 o 71.868  34.596  -21.5238  17.718  0.0000    0.0000  -21.5238  17.718  ?       ?       71.868  34.596  0.000000       34.59554 
1 1 1 1   -27 22 o 212.937 25.916  58.829    13.049  46.205    19.287  69.484    17.720  176.458 45.107  226.804 33.357  -50.34554      56.10116 
1 1 1 1   -27 23 o 182.587 33.129  45.575    14.066  61.473    19.513  28.379    20.294  207.201 40.460  138.036 48.798  69.16507       63.38968 
1 1 1 1   -27 24 o 146.503 41.930  31.794    15.583  31.794    15.583  0.0000    0.0000  146.503 41.930  ?       ?       0.000000       41.92980 
1 1 1 1   -27 25 o 114.807 34.350  18.486    10.259  20.505    15.726  16.990    13.535  120.233 42.910  111.603 39.812  8.630356       58.53386 
1 1 1 1   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -26 0  o 198.732 14.469  48.687    6.8945  48.805    9.2064  48.535    10.404  197.296 19.587  195.633 22.433  1.663818       29.78021 
1 1 1 1   -26 1  o 270.863 35.687  97.869    22.770  0.0000    0.0000  97.869    22.770  ?       ?       270.863 35.687  0.000000       35.68734 
1 1 1 1   -26 2  o 203.850 18.286  51.682    8.9040  46.141    12.895  56.732    12.309  188.246 29.330  211.244 24.596  -22.99869      38.27780 
1 1 1 1   -26 3  f 302.220 22.357  114.373   16.197  133.143   22.542  94.342    23.287  322.179 29.301  265.993 37.286  56.18616       47.42129 
1 1 1 1   -26 4  o 131.960 30.569  23.035    9.5476  23.035    9.5476  0.0000    0.0000  131.960 30.569  ?       ?       0.000000       30.56943 
1 1 1 1   -26 5  o 239.383 21.062  71.494    12.048  73.896    16.697  68.885    17.403  239.810 29.458  230.102 32.207  9.708160       43.64746 
1 1 1 1   -26 6  o 272.953 21.724  92.899    14.198  99.369    19.523  85.637    20.684  278.748 29.456  256.043 34.324  22.70514       45.23064 
1 1 1 1   -26 7  o 345.849 26.910  151.009   22.292  0.0000    0.0000  151.009   22.292  ?       ?       345.849 26.910  0.000000       26.90964 
1 1 1 1   -26 8  o 185.486 19.796  42.869    8.7277  44.399    11.061  40.345    14.208  187.085 25.123  174.448 34.954  12.63705       43.04597 
1 1 1 1   -26 9  o 144.304 24.804  26.629    8.3300  20.300    10.658  36.566    13.354  123.780 34.420  166.158 34.423  -42.37788      48.67910 
1 1 1 1   -26 10 o 307.445 31.360  121.142   22.951  121.142   22.951  0.0000    0.0000  307.445 31.360  ?       ?       0.000000       31.35974 
1 1 1 1   -26 11 o 230.138 22.967  66.331    12.591  76.709    16.918  53.446    18.850  245.077 29.164  198.882 40.633  46.19537       50.01607 
1 1 1 1   -26 12 o 123.821 31.109  20.196    9.2866  10.348    12.395  32.796    14.021  99.892  37.678  156.101 37.644  -56.20943      53.26089 
1 1 1 1   -26 13 o 362.873 31.065  168.316   26.953  0.0000    0.0000  168.316   26.953  ?       ?       362.873 31.065  0.000000       31.06493 
1 1 1 1   -26 14 o 249.063 19.909  76.978    11.872  72.611    15.247  83.702    18.920  239.204 26.865  254.850 31.415  -15.64603      41.33577 
1 1 1 1   -26 15 o 360.223 20.995  161.054   18.179  167.120   22.398  149.344   31.121  364.559 25.612  335.792 39.121  28.76703       46.75903 
1 1 1 1   -26 16 o 101.293 32.644  13.007    9.0759  16.824    11.398  6.3935    15.002  113.965 36.569  97.506  39.959  16.45957       54.16683 
1 1 1 1   -26 17 o 231.922 27.492  68.700    15.094  68.700    15.094  0.0000    0.0000  231.922 27.492  ?       ?       0.000000       27.49157 
1 1 1 1   -26 18 o 107.881 35.073  14.962    10.463  28.780    14.511  0.0000    15.100  144.714 40.134  87.623  38.143  57.09113       55.36793 
1 1 1 1   -26 19 o 107.578 34.366  15.030    10.075  17.099    12.138  10.450    18.061  114.598 37.807  109.376 44.207  5.222397       58.16929 
1 1 1 1   -26 20 o 81.061  37.172  -8.1518   16.488  0.0000    0.0000  -8.1518   16.488  ?       ?       81.061  37.172  0.000000       37.17211 
1 1 1 1   -26 21 o 70.293  30.607  -0.4805   9.7282  -5.0677   13.269  4.8510    14.305  75.089  34.010  92.173  38.508  -17.08489      51.37646 
1 1 1 1   -26 22 o 287.239 23.636  104.645   16.246  106.864   19.952  100.280   27.988  286.716 29.232  265.199 45.341  21.51709       53.94742 
1 1 1 1   -26 23 f 130.133 44.016  23.757    16.437  23.757    16.437  0.0000    0.0000  130.133 44.016  ?       ?       0.000000       44.01649 
1 1 1 1   -26 24 o 111.866 33.151  17.084    9.5910  47.062    18.749  6.4590    11.162  179.015 43.757  86.713  34.856  92.30257       55.94322 
1 1 1 1   -26 25 o 184.750 30.873  46.045    13.285  34.410    18.391  58.739    19.210  150.438 46.201  201.815 40.831  -51.37711      61.65804 
1 1 1 1   -26 26 o 181.976 38.845  47.684    16.546  0.0000    0.0000  47.684    16.546  ?       ?       181.976 38.845  0.000000       38.84456 
1 1 1 1   -26 27 o 211.518 26.593  59.109    13.281  52.332    16.827  70.302    21.627  190.818 37.864  217.371 42.734  -26.55333      57.09528 
1 1 1 1   -26 28 o 182.938 28.555  45.281    12.200  49.760    17.018  40.546    17.497  183.322 39.611  161.448 43.792  21.87344       59.04856 
1 1 1 1   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -26 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -25 0  o 233.615 28.881  70.215    15.942  0.0000    0.0000  70.215    15.942  ?       ?       233.615 28.881  0.000000       28.88063 
1 1 1 1   -25 1  o 58.404  24.923  0.2436    6.2035  4.9971    9.3951  -3.4309   8.2602  80.703  32.134  60.186  27.086  20.51629       42.02699 
1 1 1 1   -25 2  o 65.930  28.242  0.2137    8.0204  4.6042    16.845  -1.0734   9.1204  99.038  41.609  67.686  29.551  31.35239       51.03477 
1 1 1 1   -25 3  o 126.409 34.109  21.187    10.648  21.187    10.648  0.0000    0.0000  126.409 34.109  ?       ?       0.000000       34.10885 
1 1 1 1   -25 4  o 297.637 21.062  109.872   15.036  106.081   20.832  113.995   21.726  288.339 30.382  298.917 30.534  -10.57776      43.07371 
1 1 1 1   -25 5  o 151.380 21.083  28.774    7.4963  33.580    11.605  25.332    9.8202  160.591 31.055  139.324 30.078  21.26686       43.23259 
1 1 1 1   -25 6  f 275.125 27.759  95.601    18.186  0.0000    0.0000  95.601    18.186  ?       ?       275.125 27.759  0.000000       27.75945 
1 1 1 1   -25 7  o 278.687 23.975  96.922    15.974  105.915   29.779  93.289    18.928  280.329 45.564  271.182 29.380  9.147156       54.21476 
1 1 1 1   -25 8  f 446.401 19.934  245.382   21.429  228.003   29.628  264.448   31.033  425.610 29.007  459.038 28.137  -33.42734      40.41216 
1 1 1 1   -25 9  o 309.470 26.118  119.918   19.332  119.918   19.332  0.0000    0.0000  309.470 26.118  ?       ?       0.000000       26.11810 
1 1 1 1   -25 10 o 394.906 21.955  192.851   20.849  209.956   26.340  164.152   34.118  409.758 26.772  354.148 40.640  55.60986       48.66576 
1 1 1 1   -25 11 o 213.622 22.982  56.981    11.666  42.277    15.801  74.606    17.299  178.594 37.825  242.074 30.259  -63.47954      48.43855 
1 1 1 1   -25 12 o 435.439 23.890  235.396   25.018  245.546   36.814  226.684   34.104  437.867 35.119  421.516 33.796  16.35098       48.73933 
1 1 1 1   -25 13 o 213.946 29.059  58.293    14.622  31.078    25.998  70.885    17.684  154.940 55.186  235.053 31.992  -80.11328      63.78865 
1 1 1 1   -25 14 o 436.979 21.417  235.977   22.525  229.762   30.171  243.802   33.858  426.796 29.462  437.853 32.256  -11.05740      43.68588 
1 1 1 1   -25 15 o 485.077 22.664  291.668   26.468  291.131   31.572  292.939   48.551  481.839 27.252  470.381 43.237  11.45840       51.10841 
1 1 1 1   -25 16 o 190.833 30.696  47.016    13.663  47.016    13.663  0.0000    0.0000  190.833 30.696  ?       ?       0.000000       30.69593 
1 1 1 1   -25 17 f 313.200 20.663  121.544   15.537  117.792   21.624  125.547   22.338  304.124 29.836  314.063 29.818  -9.938568      42.18145 
1 1 1 1   -25 18 o 101.837 34.031  12.840    9.8270  12.480    13.171  13.293    14.759  105.846 39.052  110.094 41.201  -4.247612      56.76772 
1 1 1 1   -25 19 f 202.060 43.902  56.350    20.803  0.0000    0.0000  56.350    20.803  ?       ?       202.060 43.902  0.000000       43.90217 
1 1 1 1   -25 20 o 123.622 34.436  20.403    10.657  28.760    13.456  6.3386    17.456  145.452 37.932  102.498 42.658  42.95366       57.08374 
1 1 1 1   -25 21 o 145.882 30.977  28.169    10.572  36.929    14.665  18.688    15.256  164.668 37.702  121.015 42.348  43.65307       56.69901 
1 1 1 1   -25 22 o 181.154 36.375  44.434    15.355  44.434    15.355  0.0000    0.0000  181.154 36.375  ?       ?       0.000000       36.37458 
1 1 1 1   -25 23 o 126.225 29.004  21.173    8.6527  48.699    15.214  8.0136    10.520  190.363 34.369  89.618  34.490  100.7446       48.69079 
1 1 1 1   -25 24 o 208.837 26.561  56.391    13.089  72.346    17.557  36.430    19.638  233.667 31.960  157.113 47.642  76.55368       57.36853 
1 1 1 1   -25 25 o 259.923 43.108  96.363    26.104  0.0000    0.0000  96.363    26.104  ?       ?       259.923 43.108  0.000000       43.10788 
1 1 1 1   -25 26 o 194.314 27.988  49.832    12.752  42.434    19.552  55.308    16.822  167.085 46.679  199.494 36.263  -32.40878      59.10915 
1 1 1 1   -25 27 o 126.530 34.721  22.588    10.926  23.015    16.828  22.277    14.365  126.122 44.450  124.298 41.134  1.823402       60.56184 
1 1 1 1   -25 28 o 257.054 28.703  88.099    17.509  95.060    23.613  79.598    26.096  257.225 39.266  224.590 49.468  32.63490       63.15783 
1 1 1 1   -25 29 o 139.021 44.025  30.035    16.563  30.035    16.563  0.0000    0.0000  139.021 44.025  ?       ?       0.000000       44.02456 
1 1 1 1   -25 30 o 145.074 36.931  31.196    12.966  30.830    17.212  31.675    19.716  138.587 44.979  138.392 48.161  0.1943817      65.89811 
1 1 1 1   -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -24 0  o 68.967  20.977  5.9128    3.8032  1.5924    4.9160  12.353    6.0021  56.199  22.934  97.735  25.257  -41.53522      34.11579 
1 1 1 1   -24 1  o 190.781 17.655  44.974    8.0396  44.689    10.974  45.303    11.811  188.119 24.765  188.788 26.655  -0.6698761     36.38375 
1 1 1 1   -24 2  o 91.844  27.977  10.646    6.7618  10.646    6.7618  0.0000    0.0000  91.844  27.977  ?       ?       0.000000       27.97731 
1 1 1 1   -24 3  o 314.789 20.187  122.237   15.261  117.717   20.933  127.365   22.296  305.575 28.711  317.620 29.411  -12.04480      41.10143 
1 1 1 1   -24 4  o 406.392 16.684  202.003   16.335  200.801   20.955  203.865   26.078  403.406 21.595  404.096 26.884  -0.6897583     34.48287 
1 1 1 1   -24 5  o 197.954 26.142  49.346    12.188  0.0000    0.0000  49.346    12.188  ?       ?       197.954 26.142  0.000000       26.14186 
1 1 1 1   -24 6  o 565.560 22.112  393.856   30.133  402.019   39.539  382.544   46.542  567.442 28.957  549.101 35.296  18.34100       45.65429 
1 1 1 1   -24 7  o 322.973 22.142  128.758   17.160  138.578   23.434  117.405   25.198  332.345 29.513  303.336 35.052  29.00803       45.82232 
1 1 1 1   -24 8  o 626.162 38.471  500.105   57.875  500.741   70.877  498.833   100.258 617.597 47.910  588.059 72.127  29.53815       86.58948 
1 1 1 1   -24 9  o 350.413 27.668  153.119   23.217  153.261   26.821  152.695   46.367  348.614 32.233  331.581 60.135  17.03345       68.22916 
1 1 1 1   -24 10 o 453.830 20.910  252.973   22.848  241.206   31.965  265.267   32.671  438.971 30.349  460.869 29.519  -21.89832      42.33686 
1 1 1 1   -24 11 o 352.801 18.787  152.542   15.944  137.889   25.060  162.508   20.666  330.752 31.774  362.576 23.740  -31.82330      39.66301 
1 1 1 1   -24 12 o 514.595 29.300  330.461   36.250  0.0000    0.0000  330.461   36.250  ?       ?       514.595 29.300  0.000000       29.29970 
1 1 1 1   -24 13 o 385.862 18.833  182.476   17.491  176.997   21.971  191.960   28.904  378.165 24.192  390.922 30.876  -12.75732      39.22472 
1 1 1 1   -24 14 o 566.088 23.739  395.686   32.371  393.851   41.694  398.471   51.362  560.426 30.936  558.189 38.347  2.236755       49.27014 
1 1 1 1   -24 15 o 334.829 22.285  138.526   17.912  138.526   17.912  0.0000    0.0000  334.829 22.285  ?       ?       0.000000       22.28547 
1 1 1 1   -24 16 o 584.808 23.320  422.642   32.859  372.243   42.790  495.069   51.296  542.625 32.817  624.889 34.132  -82.26416      47.34902 
1 1 1 1   -24 17 o 86.278  32.899  6.9371    9.5121  1.9084    12.460  13.963    14.727  84.397  35.639  112.465 41.329  -28.06880      54.57310 
1 1 1 1   -24 18 o 249.794 41.274  82.841    24.022  0.0000    0.0000  82.841    24.022  ?       ?       249.794 41.274  0.000000       41.27413 
1 1 1 1   -24 19 o 247.618 25.252  77.055    14.885  64.934    19.166  95.476    23.628  222.126 37.044  270.137 37.217  -48.01091      52.51091 
1 1 1 1   -24 20 o 127.212 33.276  21.428    10.335  17.258    14.978  25.218    14.278  118.823 41.929  136.982 40.412  -18.16006      58.23394 
1 1 1 1   -24 21 o 100.698 34.993  12.181    10.407  6.0489    15.442  17.285    14.087  98.054  40.400  117.578 40.721  -19.52417      57.36160 
1 1 1 1   -24 22 o 95.945  40.139  4.7334    15.575  4.7334    15.575  0.0000    0.0000  95.945  40.139  ?       ?       0.000000       40.13880 
1 1 1 1   -24 23 o 144.680 30.056  27.616    10.155  19.917    16.877  31.986    12.714  124.874 44.466  154.024 34.990  -29.14988      56.58162 
1 1 1 1   -24 24 o 241.829 26.343  74.835    15.131  78.016    20.782  71.245    22.074  240.761 36.931  226.664 41.881  14.09726       55.83847 
1 1 1 1   -24 25 o 480.894 30.302  300.223   35.001  242.842   52.809  345.178   46.743  400.503 56.157  504.949 38.637  -104.4463      68.16492 
1 1 1 1   -24 26 o 146.536 33.725  29.424    11.683  10.753    15.326  55.324    18.051  103.321 41.075  198.973 38.973  -95.65205      56.62156 
1 1 1 1   -24 27 o 250.580 21.307  79.606    12.768  78.497    17.605  80.836    18.544  242.790 30.722  245.437 32.061  -2.646484      44.40411 
1 1 1 1   -24 28 o 125.705 40.690  22.850    14.092  22.850    14.092  0.0000    0.0000  125.705 40.690  ?       ?       0.000000       40.69042 
1 1 1 1   -24 29 o 114.937 34.866  18.672    10.517  35.242    14.836  1.9356    14.910  154.557 39.588  86.417  37.755  68.14053       54.70525 
1 1 1 1   -24 30 o 130.223 35.196  24.519    11.326  39.654    14.254  -1.4100   18.657  165.368 36.664  89.474  40.446  75.89425       54.59106 
1 1 1 1   -24 31 o 104.237 43.579  11.860    18.340  0.0000    0.0000  11.860    18.340  ?       ?       104.237 43.579  0.000000       43.57870 
1 1 1 1   -24 32 o 202.064 26.367  54.940    12.556  54.716    17.219  55.193    18.348  191.049 38.662  189.214 41.326  1.835983       56.59091 
1 1 1 1   -23 0  o 316.519 19.994  123.461   15.201  122.090   21.097  124.941   21.920  311.570 28.358  314.852 29.169  -3.281891      40.68153 
1 1 1 1   -23 1  o 395.303 21.025  192.426   19.993  192.426   19.993  0.0000    0.0000  395.303 21.025  ?       ?       0.000000       21.02468 
1 1 1 1   -23 2  o 360.299 17.369  158.789   15.064  165.302   20.658  151.394   22.012  365.653 23.526  348.822 26.333  16.83136       35.31175 
1 1 1 1   -23 3  o 278.029 18.854  94.870    12.580  88.892    17.277  101.616   18.354  266.708 27.213  285.414 26.956  -18.70544      38.30363 
1 1 1 1   -23 4  o 257.112 27.686  82.659    16.915  0.0000    0.0000  82.659    16.915  ?       ?       257.112 27.686  0.000000       27.68622 
1 1 1 1   -23 5  o 345.417 21.143  146.562   17.547  159.128   24.168  132.553   25.518  357.615 28.221  324.372 33.047  33.24371       43.45732 
1 1 1 1   -23 6  o 286.938 19.883  101.039   13.689  95.115    19.036  107.384   19.699  275.806 29.022  293.513 28.145  -17.70599      40.42770 
1 1 1 1   -23 7  o 260.513 16.632  82.920    10.406  94.136    15.191  73.004    14.283  276.199 22.989  242.553 24.737  33.64644       33.77033 
1 1 1 1   -23 8  o 403.510 33.968  204.396   32.784  204.396   32.784  0.0000    0.0000  403.510 33.968  ?       ?       0.000000       33.96839 
1 1 1 1   -23 9  o 316.945 17.421  122.674   13.279  124.463   17.553  120.279   20.306  317.902 23.027  311.236 27.300  6.666290       35.71443 
1 1 1 1   -23 10 o 691.774 27.955  591.461   46.592  567.441   64.511  617.652   67.363  669.375 40.103  698.436 40.118  -29.06146      56.72522 
1 1 1 1   -23 11 f 267.613 24.944  88.713    15.930  0.0000    0.0000  88.713    15.930  ?       ?       267.613 24.944  0.000000       24.94436 
1 1 1 1   -23 12 f 235.224 16.598  67.654    9.3650  60.031    12.600  77.063    13.999  219.891 24.130  249.609 23.507  -29.71793      33.68702 
1 1 1 1   -23 13 o 227.471 16.925  63.335    9.2279  59.683    12.139  68.335    14.204  219.415 23.269  234.352 25.517  -14.93617      34.53363 
1 1 1 1   -23 14 o 535.001 28.586  355.161   36.788  355.161   36.788  0.0000    0.0000  535.001 28.586  ?       ?       0.000000       28.58602 
1 1 1 1   -23 15 o 154.534 24.584  30.066    8.8651  24.286    11.443  38.743    14.021  136.649 34.643  173.015 34.774  -36.36571      49.08556 
1 1 1 1   -23 16 o 532.208 22.339  348.231   28.639  242.369   39.260  468.638   41.870  436.424 37.629  614.249 28.311  -177.8255      47.08931 
1 1 1 1   -23 17 o 173.043 44.818  40.124    18.871  0.0000    0.0000  40.124    18.871  ?       ?       173.043 44.818  0.000000       44.81782 
1 1 1 1   -23 18 o 647.731 30.715  525.667   47.894  481.764   60.285  600.798   78.863  611.302 41.087  674.340 48.771  -63.03802      63.77063 
1 1 1 1   -23 19 o 505.050 24.348  316.058   29.601  298.967   35.304  356.514   54.316  487.852 30.122  522.219 43.476  -34.36642      52.89100 
1 1 1 1   -23 20 o 407.886 19.926  204.847   19.562  175.578   25.438  247.202   30.602  373.750 28.405  443.609 28.728  -69.85938      40.39968 
1 1 1 1   -23 21 o 181.376 35.133  43.304    14.829  43.304    14.829  0.0000    0.0000  181.376 35.133  ?       ?       0.000000       35.13345 
1 1 1 1   -23 22 o 235.528 22.793  69.417    12.799  88.043    16.608  42.182    20.083  263.991 26.413  173.791 46.820  90.19926       53.75653 
1 1 1 1   -23 23 o 313.213 22.933  122.649   17.221  116.364   26.813  127.063   22.468  296.158 38.404  315.121 29.890  -18.96265      48.66521 
1 1 1 1   -23 24 o 319.071 40.653  137.215   30.606  0.0000    0.0000  137.215   30.606  ?       ?       319.071 40.653  0.000000       40.65321 
1 1 1 1   -23 25 o 306.118 23.140  117.933   16.975  135.571   26.548  105.736   22.077  320.381 34.886  284.035 32.797  36.34616       47.88176 
1 1 1 1   -23 26 o 185.980 31.332  45.858    13.569  38.686    18.780  53.691    19.626  163.199 45.805  194.574 42.932  -31.37492      62.77903 
1 1 1 1   -23 27 f 260.761 40.012  94.583    24.386  94.583    24.386  0.0000    0.0000  260.761 40.012  ?       ?       0.000000       40.01174 
1 1 1 1   -23 28 o 202.921 28.920  54.506    13.767  41.570    17.909  73.195    21.527  167.579 43.789  226.640 40.845  -59.06078      59.88124 
1 1 1 1   -23 29 o 191.940 28.062  49.000    12.619  47.164    18.715  50.531    17.089  176.915 44.000  187.341 39.051  -10.42639      58.83045 
1 1 1 1   -23 30 o 291.054 31.760  115.307   21.955  0.0000    0.0000  115.307   21.955  ?       ?       291.054 31.760  0.000000       31.75977 
1 1 1 1   -23 31 o 186.422 31.146  48.017    13.523  38.824    17.228  62.774    21.828  157.527 43.747  199.400 46.242  -41.87354      63.65593 
1 1 1 1   -23 32 o 156.019 36.586  36.052    13.540  42.893    17.565  26.033    21.257  164.148 43.594  127.099 48.998  37.04832       65.58421 
1 1 1 1   -23 33 o 99.849  40.300  12.057    14.987  12.057    14.987  0.0000    0.0000  99.849  40.300  ?       ?       0.000000       40.30025 
1 1 1 1   -22 0  o 296.729 27.180  109.735   19.255  109.735   19.255  0.0000    0.0000  296.729 27.180  ?       ?       0.000000       27.18031 
1 1 1 1   -22 1  o 461.244 24.940  262.477   27.668  258.967   38.716  266.141   39.555  453.084 35.682  459.192 35.967  -6.108063      50.66401 
1 1 1 1   -22 2  o 606.394 31.228  457.581   45.563  444.945   63.930  470.624   64.953  588.310 45.361  605.622 44.740  -17.31201      63.71263 
1 1 1 1   -22 3  o 126.318 29.495  20.483    8.8308  0.0000    0.0000  20.483    8.8308  ?       ?       126.318 29.495  0.000000       29.49500 
1 1 1 1   -22 4  o 188.820 17.740  43.761    7.9920  45.573    10.779  41.549    11.910  191.488 23.830  181.690 28.055  9.797714       36.80986 
1 1 1 1   -22 5  o 254.684 12.917  78.821    7.9160  77.434    11.189  80.212    11.201  251.538 18.556  256.092 18.235  -4.554001      26.01654 
1 1 1 1   -22 6  o 216.539 16.283  57.273    8.4499  56.768    11.383  57.892    12.612  214.479 22.308  216.111 24.611  -1.632202      33.21629 
1 1 1 1   -22 7  o 312.048 23.346  119.657   17.460  119.657   17.460  0.0000    0.0000  312.048 23.346  ?       ?       0.000000       23.34592 
1 1 1 1   -22 8  o 405.913 16.102  200.367   15.748  202.867   21.841  197.659   22.728  407.074 22.309  401.478 23.552  5.596497       32.44061 
1 1 1 1   -22 9  o 299.675 16.991  109.450   12.242  110.288   16.162  108.322   18.751  299.756 22.498  296.108 26.510  3.648041       34.76939 
1 1 1 1   -22 10 o 623.489 36.827  485.051   55.187  0.0000    0.0000  485.051   55.187  ?       ?       623.489 36.827  0.000000       36.82732 
1 1 1 1   -22 11 o 136.397 23.663  23.372    7.5098  32.229    10.024  12.040    11.338  160.020 26.900  103.984 36.498  56.03601       45.34011 
1 1 1 1   -22 12 o 506.035 20.256  312.530   24.697  300.667   36.749  322.301   33.351  492.694 31.053  511.708 27.093  -19.01468      41.21029 
1 1 1 1   -22 13 o 548.493 32.855  373.742   43.307  373.742   43.307  0.0000    0.0000  548.493 32.855  ?       ?       0.000000       32.85484 
1 1 1 1   -22 14 o 398.298 18.125  193.456   17.383  160.970   24.950  224.099   24.232  360.348 28.922  427.293 23.582  -66.94464      37.31705 
1 1 1 1   -22 15 o 126.989 28.322  20.629    8.4620  17.017    11.019  25.821    13.211  116.494 35.759  141.171 37.949  -24.67727      52.14228 
1 1 1 1   -22 16 o 254.521 27.445  80.700    16.598  0.0000    0.0000  80.700    16.598  ?       ?       254.521 27.445  0.000000       27.44454 
1 1 1 1   -22 17 o 216.679 33.467  59.778    16.944  72.346    31.162  54.502    20.189  229.911 56.542  203.743 42.425  26.16721       70.68809 
1 1 1 1   -22 18 o 347.878 20.287  148.490   16.965  156.511   20.930  133.127   28.967  355.878 24.510  322.864 37.882  33.01434       45.11968 
1 1 1 1   -22 19 o 314.510 20.230  121.565   15.279  126.905   18.694  110.820   26.517  320.109 24.373  293.565 38.328  26.54358       45.42138 
1 1 1 1   -22 20 o 155.020 38.549  31.760    14.367  31.760    14.367  0.0000    0.0000  155.020 38.549  ?       ?       0.000000       38.54908 
1 1 1 1   -22 21 o 178.107 26.398  40.161    11.008  49.277    15.210  30.134    15.951  195.201 33.480  150.202 42.235  44.99957       53.89481 
1 1 1 1   -22 22 o 455.620 21.883  256.639   24.001  261.384   30.165  248.454   39.619  456.742 27.483  438.215 37.818  18.52737       46.75013 
1 1 1 1   -22 23 o 136.885 40.699  25.098    14.436  0.0000    0.0000  25.098    14.436  ?       ?       136.885 40.699  0.000000       40.69911 
1 1 1 1   -22 24 o 104.789 35.102  13.698    10.454  8.8736    13.786  20.226    16.037  99.428  39.135  125.799 43.453  -26.37117      58.47851 
1 1 1 1   -22 25 o 363.398 20.189  163.939   17.642  161.413   25.059  166.421   24.843  355.105 29.495  361.122 28.732  -6.016846      41.17635 
1 1 1 1   -22 26 o 217.655 30.841  61.889    15.753  61.889    15.753  0.0000    0.0000  217.655 30.841  ?       ?       0.000000       30.84133 
1 1 1 1   -22 27 o 166.269 27.840  36.147    10.781  31.911    14.980  40.699    15.527  150.577 40.380  171.275 38.491  -20.69791      55.78596 
1 1 1 1   -22 28 o 253.147 23.847  81.782    14.403  65.003    17.314  119.471   25.949  219.661 33.725  295.871 37.145  -76.20961      50.17120 
1 1 1 1   -22 29 o 123.958 47.003  20.637    19.349  0.0000    0.0000  20.637    19.349  ?       ?       123.958 47.003  0.000000       47.00267 
1 1 1 1   -22 30 o 129.446 34.258  23.678    10.871  18.792    14.325  30.316    16.695  116.001 40.998  141.352 44.122  -25.35090      60.22990 
1 1 1 1   -22 31 o 161.655 32.177  36.382    12.116  36.852    14.657  35.367    21.529  158.183 38.703  146.808 50.362  11.37495       63.51563 
1 1 1 1   -22 32 o 87.142  36.059  6.5693    12.373  6.5693    12.373  0.0000    0.0000  87.142  36.059  ?       ?       0.000000       36.05940 
1 1 1 1   -22 33 o 155.212 36.800  35.936    13.579  32.312    13.864  121.296   67.291  145.360 38.787  181.827 79.802  -36.46628      88.72923 
1 1 1 1   -21 0  o 469.665 18.627  269.129   21.079  262.418   32.244  274.137   27.854  460.234 29.170  472.200 24.517  -11.96600      38.10495 
1 1 1 1   -21 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -21 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -21 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -21 4  o 563.441 33.323  392.997   45.126  412.074   54.255  350.177   81.285  574.208 39.375  512.733 67.288  61.47498       77.96227 
1 1 1 1   -21 5  o 392.831 19.829  188.148   18.745  194.373   23.671  177.678   30.697  398.205 24.745  378.071 33.993  20.13431       42.04579 
1 1 1 1   -21 6  o 228.226 19.281  63.751    10.525  63.751    10.525  0.0000    0.0000  228.226 19.281  ?       ?       0.000000       19.28132 
1 1 1 1   -21 7  o 78.284  26.690  6.9151    6.0448  7.3614    8.2979  6.4104    8.8236  85.337  31.076  84.206  31.783  1.130974       44.45098 
1 1 1 1   -21 8  o 106.297 24.268  14.326    6.0903  20.518    8.9971  9.0886    8.2743  126.870 29.872  90.266  31.211  36.60452       43.20243 
1 1 1 1   -21 9  o 377.719 22.510  174.386   20.434  0.0000    0.0000  174.386   20.434  ?       ?       377.719 22.510  0.000000       22.50982 
1 1 1 1   -21 10 o 154.168 20.924  29.432    7.5870  28.674    10.040  30.442    11.585  150.609 28.658  154.628 32.085  -4.019348      43.01998 
1 1 1 1   -21 11 o 395.572 18.345  190.451   17.472  179.186   23.408  204.622   26.254  382.189 25.516  408.202 26.789  -26.01321      36.99587 
1 1 1 1   -21 12 o 213.709 23.586  56.358    11.967  56.358    11.967  0.0000    0.0000  213.709 23.586  ?       ?       0.000000       23.58606 
1 1 1 1   -21 13 o 473.301 19.530  272.852   22.268  287.671   33.093  260.590   30.103  483.609 28.470  460.586 27.193  23.02283       39.37031 
1 1 1 1   -21 14 o 601.199 21.868  441.055   31.687  368.448   47.173  500.751   42.774  544.295 36.103  638.555 27.813  -94.25995      45.57365 
1 1 1 1   -21 15 o 355.001 20.394  153.958   17.405  152.969   34.246  154.302   20.210  347.463 41.653  354.655 23.740  -7.192261      47.94372 
1 1 1 1   -21 16 o 491.390 33.857  300.320   39.920  0.0000    0.0000  300.320   39.920  ?       ?       491.390 33.857  0.000000       33.85662 
1 1 1 1   -21 17 o 393.203 24.728  190.123   23.355  221.291   33.663  161.196   32.431  421.270 33.371  357.324 38.185  63.94547       50.71186 
1 1 1 1   -21 18 o 544.467 25.123  364.581   32.934  373.143   44.698  354.410   48.713  546.665 34.036  530.381 38.302  16.28461       51.23954 
1 1 1 1   -21 19 o 651.523 39.703  537.684   62.154  537.684   62.154  0.0000    0.0000  651.523 39.703  ?       ?       0.000000       39.70313 
1 1 1 1   -21 20 o 86.916  31.596  7.8911    8.5728  18.991    15.985  3.4096    10.157  125.937 43.388  80.720  32.956  45.21681       54.48514 
1 1 1 1   -21 21 o 318.393 25.117  125.817   19.150  111.593   26.050  142.543   28.248  294.839 37.440  334.642 35.506  -39.80273      51.59876 
1 1 1 1   -21 22 o 447.739 32.241  252.989   34.618  0.0000    0.0000  252.989   34.618  ?       ?       447.739 32.241  0.000000       32.24124 
1 1 1 1   -21 23 o 205.891 24.044  53.125    11.727  51.028    16.997  55.030    16.200  196.997 37.099  206.136 33.717  -9.139038      50.13179 
1 1 1 1   -21 24 o 296.505 21.294  109.053   15.142  116.762   18.557  93.695    26.192  305.154 25.419  264.482 42.455  40.67157       49.48340 
1 1 1 1   -21 25 o 325.010 28.604  134.306   22.216  134.306   22.216  0.0000    0.0000  325.010 28.604  ?       ?       0.000000       28.60447 
1 1 1 1   -21 26 o 330.987 25.323  138.273   20.081  141.371   20.938  102.721   70.922  334.211 26.159  228.143 89.070  106.0675       92.83147 
1 1 1 1   -21 27 f 218.635 23.287  60.486    12.103  47.123    15.766  79.660    18.886  186.663 36.293  246.249 32.564  -59.58618      48.76071 
1 1 1 1   -21 28 o 148.141 44.467  31.548    17.170  0.0000    0.0000  31.548    17.170  ?       ?       148.141 44.467  0.000000       44.46701 
1 1 1 1   -21 29 o 276.438 31.870  101.571   20.881  117.133   30.901  88.493    28.327  283.207 46.830  242.442 50.055  40.76549       68.54615 
1 1 1 1   -21 30 o 84.553  36.775  1.4981    14.012  50.717    30.402  -11.7768  15.789  170.917 59.783  73.872  34.712  97.04507       69.12935 
1 1 1 1   -21 31 o 56.157  26.369  -7.7326   9.0830  -6.2830   11.355  -10.3084  15.136  65.982  30.471  72.849  34.153  -6.867271      45.77036 
1 1 1 1   -21 32 o 130.153 37.844  25.023    12.600  25.023    12.600  0.0000    0.0000  130.153 37.844  ?       ?       0.000000       37.84409 
1 1 1 1   -21 33 o 83.689  33.537  7.0888    10.299  10.882    12.443  -1.1627   18.352  95.003  37.245  87.819  39.864  7.184097       54.55543 
1 1 1 1   -21 34 o 96.315  34.067  12.786    9.8920  11.112    12.380  15.741    16.451  94.800  37.155  107.265 42.583  -12.46475      56.51350 
1 1 1 1   -20 0  o 989.048 50.040  1243.54   119.096 1279.85   168.135 1206.96   168.721 978.039 71.705  946.088 74.468  31.95007       103.3787 
1 1 1 1   -20 1  o 194.853 24.980  47.097    11.481  0.0000    0.0000  47.097    11.481  ?       ?       194.853 24.980  0.000000       24.98014 
1 1 1 1   -20 2  o 260.443 26.657  83.740    16.525  0.0000    0.0000  83.740    16.525  ?       ?       260.443 26.657  0.000000       26.65680 
1 1 1 1   -20 3  o 235.717 14.088  67.534    7.9804  63.435    11.966  70.817    10.710  227.260 22.089  240.807 18.565  -13.54733      28.85421 
1 1 1 1   -20 4  o 328.087 20.684  131.352   16.300  146.375   22.905  115.940   23.200  344.991 27.735  305.811 31.892  39.18063       42.26448 
1 1 1 1   -20 5  o 330.745 28.489  134.701   22.527  134.701   22.527  0.0000    0.0000  330.745 28.489  ?       ?       0.000000       28.48917 
1 1 1 1   -20 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -20 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -20 8  o 708.490 80.826  672.439   135.779 0.0000    0.0000  672.439   135.779 ?       ?       708.490 80.826  0.000000       80.82579 
1 1 1 1   -20 9  o 103.425 23.837  13.541    5.8297  16.671    8.4361  10.680    8.0653  114.649 30.101  94.861  30.790  19.78819       43.05871 
1 1 1 1   -20 10 o 156.233 19.187  30.070    7.0853  27.433    9.0810  34.172    11.328  147.794 26.420  164.733 29.570  -16.93861      39.65336 
1 1 1 1   -20 11 o 844.038 41.858  885.604   85.028  872.492   97.883  925.918   171.636 833.404 48.863  824.581 87.554  8.823059       100.2662 
1 1 1 1   -20 12 o 597.701 34.995  441.121   50.276  441.121   50.276  0.0000    0.0000  597.701 34.995  ?       ?       0.000000       34.99483 
1 1 1 1   -20 13 o 434.722 22.305  230.588   23.332  208.758   34.927  248.180   31.354  410.138 35.626  449.408 29.054  -39.26978      45.97132 
1 1 1 1   -20 14 o 238.036 17.045  69.083    9.7305  42.438    14.821  89.268    12.900  182.728 34.869  270.307 19.907  -87.57893      40.15105 
1 1 1 1   -20 15 o 216.450 24.026  57.816    12.344  0.0000    0.0000  57.816    12.344  ?       ?       216.450 24.026  0.000000       24.02612 
1 1 1 1   -20 16 o 426.008 24.990  222.389   25.589  230.073   35.274  213.852   37.177  430.570 34.214  413.837 37.621  16.73306       50.85272 
1 1 1 1   -20 17 o 330.930 19.713  133.697   15.678  145.853   19.494  111.431   26.382  344.895 23.553  297.462 37.573  47.43286       44.34509 
1 1 1 1   -20 18 o 716.123 36.352  638.534   62.644  638.534   62.644  0.0000    0.0000  716.123 36.352  ?       ?       0.000000       36.35246 
1 1 1 1   -20 19 o 76.627  29.828  4.5985    7.9350  10.980    12.826  0.6413    10.100  104.259 38.524  75.441  31.983  28.81789       50.07035 
1 1 1 1   -20 20 o 247.161 20.052  75.019    11.863  68.964    16.921  80.871    16.635  234.216 30.661  254.851 27.470  -20.63507      41.16670 
1 1 1 1   -20 21 o 595.465 42.282  453.253   60.389  0.0000    0.0000  453.253   60.389  ?       ?       595.465 42.282  0.000000       42.28219 
1 1 1 1   -20 22 o 156.938 35.754  32.168    13.243  31.242    14.251  38.027    35.853  154.111 38.434  175.022 64.456  -20.91074      75.04521 
1 1 1 1   -20 23 o 417.033 21.545  214.210   21.618  192.197   35.495  227.191   27.257  386.580 38.545  427.336 26.551  -40.75616      46.80447 
1 1 1 1   -20 24 o 331.972 23.976  137.014   19.086  128.472   25.496  147.903   28.786  316.892 33.849  339.196 35.686  -22.30392      49.18620 
1 1 1 1   -20 25 o 92.365  39.208  2.4511    15.212  2.4511    15.212  0.0000    0.0000  92.365  39.208  ?       ?       0.000000       39.20842 
1 1 1 1   -20 26 o 361.418 24.423  163.752   21.185  156.171   25.942  178.928   36.704  348.934 31.121  364.842 42.463  -15.90823      52.64668 
1 1 1 1   -20 27 o 113.976 38.242  16.699    12.408  24.547    16.032  4.9767    19.594  134.423 43.391  104.565 44.447  29.85839       62.11586 
1 1 1 1   -20 28 f 130.660 44.281  23.179    16.636  0.0000    0.0000  23.179    16.636  ?       ?       130.660 44.281  0.000000       44.28143 
1 1 1 1   -20 29 o 207.098 37.252  58.866    17.940  72.148    28.330  49.973    23.181  215.820 54.397  181.364 50.884  34.45515       74.48701 
1 1 1 1   -20 30 o 79.192  32.191  4.6652    9.6399  1.0067    11.373  14.003    18.169  77.217  33.359  112.177 44.681  -34.96023      55.76012 
1 1 1 1   -20 31 o 130.208 37.559  24.381    12.456  24.381    12.456  0.0000    0.0000  130.208 37.559  ?       ?       0.000000       37.55855 
1 1 1 1   -20 32 o 194.978 24.784  49.910    11.403  52.653    13.472  42.980    21.417  197.447 29.135  161.654 49.894  35.79306       57.77794 
1 1 1 1   -20 33 o 186.099 26.190  46.297    11.442  36.927    13.302  72.946    22.433  159.607 35.445  216.849 44.347  -57.24135      56.77147 
1 1 1 1   -20 34 o 120.009 46.128  22.417    18.800  0.0000    0.0000  22.417    18.800  ?       ?       120.009 46.128  0.000000       46.12816 
1 1 1 1   -19 0  o 297.700 16.297  107.766   11.669  106.251   14.740  110.308   19.098  294.912 20.836  299.397 26.702  -4.485413      33.86911 
1 1 1 1   -19 1  o 324.131 28.376  129.356   21.981  0.0000    0.0000  129.356   21.981  ?       ?       324.131 28.376  0.000000       28.37584 
1 1 1 1   -19 2  o 356.162 20.891  154.643   17.885  158.902   25.152  150.288   25.435  359.384 29.242  349.156 30.480  10.22809       42.23832 
1 1 1 1   -19 3  o 132.142 16.786  21.500    5.2345  19.379    7.6283  23.388    7.1960  123.783 26.336  136.932 22.552  -13.14962      34.67249 
1 1 1 1   -19 4  o 327.601 21.927  131.001   17.243  131.001   17.243  0.0000    0.0000  327.601 21.927  ?       ?       0.000000       21.92732 
1 1 1 1   -19 5  o 139.276 16.055  23.807    5.2996  30.480    7.5671  17.384    7.4245  157.154 20.428  117.123 26.834  40.03062       33.72446 
1 1 1 1   -19 6  o 511.123 27.032  319.380   33.238  315.654   46.496  323.274   47.531  504.898 38.434  510.856 38.829  -5.958435      54.63392 
1 1 1 1   -19 7  o 744.509 43.017  688.050   76.991  0.0000    0.0000  688.050   76.991  ?       ?       744.509 43.017  0.000000       43.01722 
1 1 1 1   -19 8  o 257.960 19.730  81.214    12.194  82.641    16.837  79.641    17.684  258.945 27.345  253.736 29.412  5.209610       40.15973 
1 1 1 1   -19 9  o 708.315 28.422  613.251   48.503  614.421   68.270  612.059   68.923  704.597 40.302  703.030 40.783  1.566895       57.33662 
1 1 1 1   -19 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -19 12 o 383.346 21.492  179.113   19.811  182.110   29.754  176.727   26.553  384.239 32.376  379.232 29.228  5.006836       43.61718 
1 1 1 1   -19 13 o 728.679 37.531  655.818   65.803  465.059   91.886  856.633   94.277  599.861 64.458  827.653 47.380  -227.7914      79.99863 
1 1 1 1   -19 14 o 493.265 40.993  303.091   48.376  0.0000    0.0000  303.091   48.376  ?       ?       493.265 40.993  0.000000       40.99313 
1 1 1 1   -19 15 o 503.479 24.697  309.664   29.928  293.505   37.554  337.787   49.544  488.151 32.043  521.148 39.676  -32.99686      50.99895 
1 1 1 1   -19 16 o 374.105 19.543  170.468   17.590  156.506   23.413  188.562   26.653  356.846 27.386  391.634 28.382  -34.78806      39.43962 
1 1 1 1   -19 17 o 244.084 24.577  73.392    14.286  73.392    14.286  0.0000    0.0000  244.084 24.577  ?       ?       0.000000       24.57682 
1 1 1 1   -19 18 o 136.823 25.224  23.572    8.0252  27.016    11.905  20.703    10.865  145.147 34.486  127.402 34.487  17.74493       48.77138 
1 1 1 1   -19 19 o 53.266  24.299  -4.4410   6.9252  -2.3797   10.831  -5.8664   9.0066  73.019  32.033  60.497  27.641  12.52209       42.31006 
1 1 1 1   -19 20 o 444.878 29.664  244.747   31.678  0.0000    0.0000  244.747   31.678  ?       ?       444.878 29.664  0.000000       29.66371 
1 1 1 1   -19 21 o 1172.66 77.843  1926.19   219.133 1772.30   378.760 2003.62   268.664 893.430 181.792 1152.35 97.484  -258.9181      206.2800 
1 1 1 1   -19 22 o 691.983 27.805  592.231   46.357  606.114   60.978  573.221   71.356  694.080 36.519  668.448 44.469  25.63165       57.54250 
1 1 1 1   -19 23 o 346.478 19.665  147.267   16.382  143.259   23.120  151.308   23.215  338.743 28.536  348.467 27.826  -9.724457      39.85750 
1 1 1 1   -19 24 o 111.343 38.680  14.630    12.715  14.630    12.715  0.0000    0.0000  111.343 38.680  ?       ?       0.000000       38.67959 
1 1 1 1   -19 25 o 259.133 20.452  83.040    12.691  80.861    16.781  85.953    19.400  253.115 27.924  259.513 31.616  -6.397247      42.18195 
1 1 1 1   -19 26 o 187.725 26.298  44.807    11.592  40.045    16.449  49.505    16.339  171.993 40.319  193.440 36.320  -21.44693      54.26549 
1 1 1 1   -19 27 o 103.973 43.699  5.6675    18.592  0.0000    0.0000  5.6675    18.592  ?       ?       103.973 43.699  0.000000       43.69915 
1 1 1 1   -19 28 o 202.026 26.689  52.364    12.699  56.226    18.379  48.837    17.566  203.229 38.876  188.562 39.837  14.66652       55.66269 
1 1 1 1   -19 29 o 187.260 31.678  46.521    13.811  42.417    17.243  53.869    23.070  173.289 41.719  190.538 49.656  -17.24974      64.85490 
1 1 1 1   -19 30 o 154.474 40.886  34.180    15.484  34.180    15.484  0.0000    0.0000  154.474 40.886  ?       ?       0.000000       40.88568 
1 1 1 1   -19 31 o 171.040 25.946  38.376    10.378  38.075    13.546  38.804    16.149  165.260 35.040  163.019 41.061  2.240921       53.97915 
1 1 1 1   -19 32 f 112.471 31.414  17.593    8.8562  19.425    10.913  14.058    15.158  116.907 35.528  106.521 41.292  10.38615       54.47240 
1 1 1 1   -19 33 o 272.758 47.958  117.260   30.428  0.0000    0.0000  117.260   30.428  ?       ?       272.758 47.958  0.000000       47.95799 
1 1 1 1   -19 34 o 115.574 34.993  19.635    10.600  26.149    13.009  6.7636    18.286  130.862 38.564  96.620  42.018  34.24215       57.03244 
1 1 1 1   -19 35 o 88.709  35.230  8.9865    11.265  6.3336    14.400  13.170    18.083  89.157  38.007  104.220 43.399  -15.06334      57.68926 
1 1 1 1   -18 0  o 45.307  20.338  -2.2015   4.6240  0.0000    0.0000  -2.2015   4.6240  ?       ?       45.307  20.338  0.000000       20.33804 
1 1 1 1   -18 1  o 385.164 16.580  180.079   15.381  176.341   21.562  183.953   21.948  380.048 23.617  388.210 23.529  -8.162201      33.33677 
1 1 1 1   -18 2  o 595.730 27.347  433.508   39.227  442.730   62.749  427.592   50.258  596.596 43.873  589.277 35.492  7.318848       56.43116 
1 1 1 1   -18 3  o 174.419 28.113  38.004    11.436  38.004    11.436  0.0000    0.0000  174.419 28.113  ?       ?       0.000000       28.11343 
1 1 1 1   -18 4  o 241.126 15.879  70.708    9.1924  77.954    14.962  66.314    11.650  251.947 24.925  232.820 20.951  19.12613       32.56047 
1 1 1 1   -18 5  o 1087.13 47.439  1468.43   124.208 1465.00   159.311 1473.73   198.350 1075.45 61.616  1064.09 77.746  11.36096       99.20217 
1 1 1 1   -18 6  o 207.408 21.601  52.775    10.658  0.0000    0.0000  52.775    10.658  ?       ?       207.408 21.601  0.000000       21.60056 
1 1 1 1   -18 7  o 550.368 28.758  370.221   38.079  370.389   53.317  370.046   54.403  547.147 40.653  546.602 41.537  0.5451660      58.12056 
1 1 1 1   -18 8  o 302.888 18.057  111.562   13.144  107.477   16.646  118.329   21.424  296.513 23.444  310.244 28.937  -13.73004      37.24168 
1 1 1 1   -18 9  o 420.273 20.385  214.771   20.622  215.764   25.906  213.055   34.070  420.361 25.649  415.857 34.238  4.503906       42.77982 
1 1 1 1   -18 10 o 539.103 27.472  354.948   35.637  354.948   35.637  0.0000    0.0000  539.103 27.472  ?       ?       0.000000       27.47153 
1 1 1 1   -18 11 o 1003.02 40.588  1241.28   98.081  1192.53   138.132 1290.86   139.291 971.365 59.183  1012.20 57.233  -40.83630      82.33033 
1 1 1 1   -18 12 o 414.768 24.748  210.023   24.669  162.897   33.800  263.737   36.086  361.774 39.332  463.205 32.474  -101.4306      51.00542 
1 1 1 1   -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -18 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -18 15 o 230.414 18.168  64.785    10.025  56.861    12.530  78.876    16.710  214.737 24.613  252.741 27.846  -38.00430      37.16487 
1 1 1 1   -18 16 o 653.034 48.404  535.502   75.770  535.502   75.770  0.0000    0.0000  653.034 48.404  ?       ?       0.000000       48.40404 
1 1 1 1   -18 17 o 826.091 50.636  860.068   100.503 893.391   121.488 787.816   178.890 834.399 60.724  745.053 102.139 89.34613       118.8267 
1 1 1 1   -18 18 o 143.958 23.164  25.863    7.7777  32.525    10.073  16.028    12.239  161.088 26.846  115.859 37.950  45.22910       46.48570 
1 1 1 1   -18 19 o 404.765 19.398  199.574   18.900  188.544   29.979  206.850   24.349  390.315 32.097  410.964 24.655  -20.64899      40.47337 
1 1 1 1   -18 20 o 896.484 44.348  1010.48   95.685  0.0000    0.0000  1010.48   95.685  ?       ?       896.484 44.348  0.000000       44.34780 
1 1 1 1   -18 21 o 669.279 32.616  554.831   52.542  563.961   81.228  548.263   68.897  662.694 51.167  658.794 43.563  3.900513       67.19952 
1 1 1 1   -18 22 o 104.825 30.701  13.847    8.2663  17.487    12.085  10.648    11.332  118.753 37.605  100.358 36.348  18.39458       52.30076 
1 1 1 1   -18 23 o 219.829 26.016  60.288    13.540  60.288    13.540  0.0000    0.0000  219.829 26.016  ?       ?       0.000000       26.01584 
1 1 1 1   -18 24 o 341.206 20.273  143.011   16.625  144.005   19.553  140.417   31.580  341.258 23.884  329.795 40.514  11.46320       47.02994 
1 1 1 1   -18 25 o 406.535 20.759  203.409   20.307  195.240   27.858  212.671   29.663  394.450 29.466  411.447 30.069  -16.99701      42.10017 
1 1 1 1   -18 26 o 377.030 30.039  179.722   27.117  0.0000    0.0000  179.722   27.117  ?       ?       377.030 30.039  0.000000       30.03905 
1 1 1 1   -18 27 o 365.143 27.015  168.132   23.646  198.567   31.986  131.452   35.115  392.138 34.126  308.280 48.804  83.85837       59.55154 
1 1 1 1   -18 28 o 264.608 23.142  87.952    14.635  77.524    21.398  97.118    20.062  240.547 38.115  274.165 30.844  -33.61876      49.03165 
1 1 1 1   -18 29 o 79.439  34.529  -0.0422   12.336  -0.0422   12.336  0.0000    0.0000  79.439  34.529  ?       ?       0.000000       34.52942 
1 1 1 1   -18 30 o 207.197 27.498  55.793    13.416  67.485    17.108  37.120    21.620  225.259 32.389  157.439 50.348  67.81912       59.86639 
1 1 1 1   -18 31 f 133.950 28.840  24.109    9.0503  24.357    11.354  23.676    14.987  132.130 35.031  128.840 41.982  3.289719       54.67740 
1 1 1 1   -18 32 o 110.661 41.164  16.117    14.688  0.0000    0.0000  16.117    14.688  ?       ?       110.661 41.164  0.000000       41.16363 
1 1 1 1   -18 33 o 90.258  33.995  9.7191    10.082  14.925    12.671  0.7351    16.646  105.296 38.393  88.016  39.110  17.27950       54.80495 
1 1 1 1   -18 34 o 78.744  32.208  5.2457    9.7229  5.0043    12.174  5.6709    16.157  83.744  35.289  92.374  39.834  -8.630463      53.21672 
1 1 1 1   -18 35 o 144.758 37.301  31.807    13.117  31.807    13.117  0.0000    0.0000  144.758 37.301  ?       ?       0.000000       37.30080 
1 1 1 1   -17 0  o 278.014 13.660  93.742    9.1407  98.777    12.874  88.623    12.981  284.812 18.828  269.539 20.093  15.27301       27.53563 
1 1 1 1   -17 1  o 434.225 23.448  229.749   24.490  226.977   34.497  232.566   34.773  429.502 33.534  434.826 33.380  -5.323151      47.31546 
1 1 1 1   -17 2  o 558.145 40.973  385.169   54.826  385.169   54.826  0.0000    0.0000  558.145 40.973  ?       ?       0.000000       40.97297 
1 1 1 1   -17 3  o 337.656 15.368  138.266   12.495  130.580   17.378  146.493   17.979  327.286 22.123  346.818 21.579  -19.53165      30.90448 
1 1 1 1   -17 4  o 320.607 19.884  125.075   15.315  120.514   21.458  129.810   21.865  313.318 28.686  325.376 28.109  -12.05807      40.16236 
1 1 1 1   -17 5  o 777.206 56.417  757.047   105.138 0.0000    0.0000  757.047   105.138 ?       ?       777.206 56.417  0.000000       56.41691 
1 1 1 1   -17 6  o 1120.74 43.605  1548.25   117.758 1553.99   203.820 1545.38   144.274 1098.88 77.321  1113.70 53.818  -14.82092      94.20722 
1 1 1 1   -17 7  o 828.041 36.615  840.675   73.016  866.831   116.081 823.551   93.924  831.176 58.216  815.063 47.943  16.11285       75.41682 
1 1 1 1   -17 8  o 560.958 22.876  382.530   30.916  368.757   43.640  396.405   43.803  548.641 33.101  569.173 32.006  -20.53143      46.04435 
1 1 1 1   -17 9  o 1342.73 77.050  2317.40   248.722 2317.40   248.722 0.0000    0.0000  1342.73 77.050  ?       ?       0.000000       77.05014 
1 1 1 1   -17 10 o 828.870 28.324  837.351   56.595  811.214   79.708  863.925   80.372  811.638 40.809  838.038 39.839  -26.39984      57.03053 
1 1 1 1   -17 11 o 619.961 33.092  470.790   49.350  351.530   62.502  668.241   80.422  530.524 49.365  734.428 45.582  -203.9042      67.19081 
1 1 1 1   -17 12 o 335.529 31.163  138.523   24.955  0.0000    0.0000  138.523   24.955  ?       ?       335.529 31.163  0.000000       31.16257 
1 1 1 1   -17 13 o 348.522 17.404  147.509   14.598  142.972   19.309  153.561   22.302  342.254 23.511  354.291 26.260  -12.03732      35.24731 
1 1 1 1   -17 14 o 276.787 18.059  93.240    12.002  119.622   19.746  77.783    15.114  312.368 26.431  251.630 25.219  60.73831       36.53278 
1 1 1 1   -17 15 o 397.833 20.422  192.590   19.549  176.789   30.880  203.158   25.254  378.351 34.175  407.682 25.790  -29.33087      42.81438 
1 1 1 1   -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -17 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -17 18 o 533.930 28.039  349.240   36.016  324.892   50.000  375.497   51.923  510.711 40.894  549.862 39.374  -39.15164      56.76832 
1 1 1 1   -17 19 o 562.818 44.431  397.099   59.883  0.0000    0.0000  397.099   59.883  ?       ?       562.818 44.431  0.000000       44.43137 
1 1 1 1   -17 20 o 263.849 17.117  84.829    10.844  77.544    15.262  92.257    15.412  250.725 25.572  274.112 23.515  -23.38748      34.74020 
1 1 1 1   -17 21 o 454.685 22.539  252.686   24.664  273.096   32.667  225.626   37.614  470.903 28.873  425.083 37.021  45.81918       46.94891 
1 1 1 1   -17 22 o 95.277  36.365  8.0677    11.629  8.0677    11.629  0.0000    0.0000  95.277  36.365  ?       ?       0.000000       36.36524 
1 1 1 1   -17 23 o 193.026 21.651  46.078    9.9158  44.880    15.822  46.853    12.725  186.658 36.418  193.126 28.117  -6.468048      46.00877 
1 1 1 1   -17 24 o 331.761 19.765  134.929   15.759  138.091   18.873  127.649   28.640  334.586 23.514  316.091 38.311  18.49512       44.95197 
1 1 1 1   -17 25 o 140.096 34.493  25.642    11.587  0.0000    0.0000  25.642    11.587  ?       ?       140.096 34.493  0.000000       34.49318 
1 1 1 1   -17 26 o 186.450 25.870  43.885    11.332  43.724    13.549  44.260    20.671  184.217 31.602  179.991 47.051  4.226303       56.67892 
1 1 1 1   -17 27 o 103.741 36.106  12.810    11.081  6.3239    14.116  23.226    17.889  96.025  38.983  134.428 45.913  -38.40260      60.23046 
1 1 1 1   -17 28 o 227.854 23.493  65.311    12.738  54.483    17.755  76.798    18.286  201.551 37.878  243.382 31.888  -41.83060      49.51331 
1 1 1 1   -17 29 o 234.444 32.916  72.213    18.118  72.213    18.118  0.0000    0.0000  234.444 32.916  ?       ?       0.000000       32.91595 
1 1 1 1   -17 30 o 267.741 20.941  89.949    13.429  93.258    15.850  81.530    25.281  270.785 24.510  239.070 45.462  31.71468       51.64812 
1 1 1 1   -17 31 o 275.897 29.931  100.114   19.617  0.0000    0.0000  100.114   19.617  ?       ?       275.897 29.931  0.000000       29.93067 
1 1 1 1   -17 32 o 164.410 35.545  37.974    13.697  13.652    35.277  42.291    14.863  128.329 56.983  172.958 36.731  -44.62898      67.79561 
1 1 1 1   -17 33 o 222.557 21.532  63.630    11.425  63.807    15.766  63.434    16.579  216.158 31.106  213.878 33.182  2.279877       45.48229 
1 1 1 1   -17 34 o 103.557 35.385  14.990    10.626  -8.4268   14.281  44.028    15.904  71.543  33.422  171.513 39.258  -99.96923      51.55783 
1 1 1 1   -17 35 f 180.488 40.488  50.328    17.207  50.328    17.207  0.0000    0.0000  180.488 40.488  ?       ?       0.000000       40.48824 
1 1 1 1   -16 0  o 496.536 26.115  300.587   31.195  315.118   44.018  285.926   44.215  506.148 36.263  481.472 38.355  24.67633       52.78347 
1 1 1 1   -16 1  o 486.855 28.737  289.505   33.627  289.505   33.627  0.0000    0.0000  486.855 28.737  ?       ?       0.000000       28.73682 
1 1 1 1   -16 2  o 260.023 13.649  81.991    8.5380  78.180    11.844  86.113    12.319  253.269 19.520  265.905 19.322  -12.63591      27.46607 
1 1 1 1   -16 3  o 603.462 30.292  444.625   43.992  420.420   61.891  469.342   62.542  582.996 44.304  616.809 42.254  -33.81329      61.22327 
1 1 1 1   -16 4  f 397.361 17.164  191.503   16.427  198.749   28.307  187.824   20.171  403.039 29.291  393.009 21.340  10.02988       36.24030 
1 1 1 1   -16 5  o 707.451 39.849  615.504   67.785  0.0000    0.0000  615.504   67.785  ?       ?       707.451 39.849  0.000000       39.84861 
1 1 1 1   -16 6  o 514.894 23.337  322.418   28.934  329.147   36.668  311.316   47.102  519.135 29.377  502.556 39.129  16.57935       48.92968 
1 1 1 1   -16 7  o 443.047 19.149  238.259   20.434  226.697   28.443  250.592   29.376  430.868 27.487  453.186 26.972  -22.31796      38.50952 
1 1 1 1   -16 8  o 274.188 20.616  91.647    13.547  91.647    13.547  0.0000    0.0000  274.188 20.616  ?       ?       0.000000       20.61645 
1 1 1 1   -16 9  o 370.318 17.158  166.385   15.299  165.469   20.860  167.451   22.504  368.465 23.573  370.405 25.318  -1.939972      34.59341 
1 1 1 1   -16 10 o 520.675 23.247  329.684   29.149  201.044   40.569  466.960   41.909  402.364 42.400  618.871 28.123  -216.5070      50.87933 
1 1 1 1   -16 11 o 640.302 47.529  508.753   72.949  0.0000    0.0000  508.753   72.949  ?       ?       640.302 47.529  0.000000       47.52943 
1 1 1 1   -16 12 f 520.863 21.385  329.571   26.835  332.190   37.044  326.680   38.925  521.445 29.547  516.700 31.352  4.744934       43.08091 
1 1 1 1   -16 13 o 176.771 18.086  38.242    7.6101  30.669    11.514  44.116    10.141  155.820 31.688  189.336 22.632  -33.51628      38.94045 
1 1 1 1   -16 14 o 276.044 15.414  92.509    10.231  82.137    13.822  105.077   15.216  259.200 22.305  293.500 21.627  -34.29956      31.06833 
1 1 1 1   -16 15 o 313.954 28.904  121.126   21.662  121.126   21.662  0.0000    0.0000  313.954 28.904  ?       ?       0.000000       28.90373 
1 1 1 1   -16 16 o 470.342 24.781  269.815   28.040  382.323   45.410  200.484   35.647  557.816 33.880  402.475 37.104  155.3408       50.24481 
1 1 1 1   -16 17 o 493.563 21.134  296.361   25.125  295.264   35.170  297.504   35.905  490.767 29.824  492.499 30.344  -1.732147      42.54731 
1 1 1 1   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -16 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -16 20 o 550.880 21.898  369.815   29.066  363.513   38.055  378.639   45.030  544.204 29.070  553.834 33.839  -9.630249      44.61108 
1 1 1 1   -16 21 o 339.219 24.691  141.165   20.082  141.165   20.082  0.0000    0.0000  339.219 24.691  ?       ?       0.000000       24.69053 
1 1 1 1   -16 22 o 154.854 27.003  30.191    9.7282  37.193    13.380  22.337    14.170  170.767 33.651  133.222 40.483  37.54428       52.64311 
1 1 1 1   -16 23 o 336.601 20.482  138.608   16.565  135.754   26.285  140.488   21.336  329.475 33.510  337.419 26.402  -7.943909      42.66123 
1 1 1 1   -16 24 o 589.979 47.785  449.133   67.481  0.0000    0.0000  449.133   67.481  ?       ?       589.979 47.785  0.000000       47.78530 
1 1 1 1   -16 25 o 261.440 23.338  84.618    14.575  86.272    38.102  84.334    15.775  246.852 63.555  260.400 25.416  -13.54796      68.44901 
1 1 1 1   -16 26 o 345.411 21.821  147.217   18.104  138.113   23.654  160.092   28.128  331.380 29.887  355.355 33.170  -23.97488      44.64865 
1 1 1 1   -16 27 o 430.490 26.585  231.701   27.495  187.394   38.452  278.054   39.330  376.582 43.068  465.829 35.233  -89.24713      55.64365 
1 1 1 1   -16 28 o 120.140 39.906  18.518    13.517  18.518    13.517  0.0000    0.0000  120.140 39.906  ?       ?       0.000000       39.90619 
1 1 1 1   -16 29 o 379.388 20.945  179.116   19.110  180.749   22.506  174.897   36.174  378.897 24.739  358.759 42.596  20.13730       49.25896 
1 1 1 1   -16 30 o 128.330 29.413  21.888    8.9174  20.169    10.739  25.704    16.003  122.068 34.768  135.949 43.299  -13.88073      55.53065 
1 1 1 1   -16 31 o 123.780 42.731  20.911    15.508  0.0000    0.0000  20.911    15.508  ?       ?       123.780 42.731  0.000000       42.73141 
1 1 1 1   -16 32 o 196.550 24.479  50.039    11.365  53.426    17.726  47.675    14.810  193.618 39.265  186.063 34.230  7.554581       52.09061 
1 1 1 1   -16 33 o 148.698 30.069  30.306    10.423  37.081    15.780  25.063    13.883  157.412 41.090  130.161 40.170  27.25037       57.46316 
1 1 1 1   -16 34 o 204.615 38.949  61.618    18.538  61.618    18.538  0.0000    0.0000  204.615 38.949  ?       ?       0.000000       38.94915 
1 1 1 1   -16 35 o 131.939 32.447  25.162    10.262  27.022    12.958  22.032    16.808  132.840 38.304  119.068 44.082  13.77212       58.39865 
1 1 1 1   -16 36 o 89.204  33.059  10.337    9.4576  5.0721    11.921  19.277    15.536  82.289  34.810  112.657 42.248  -30.36831      54.74179 
1 1 1 1   -15 0  o 339.099 20.646  139.892   16.822  139.892   16.822  0.0000    0.0000  339.099 20.646  ?       ?       0.000000       20.64551 
1 1 1 1   -15 1  o 597.011 34.383  436.699   49.348  436.699   49.348  0.0000    0.0000  597.011 34.383  ?       ?       0.000000       34.38327 
1 1 1 1   -15 2  o 536.519 27.463  351.056   35.454  338.800   49.929  363.519   50.352  524.116 39.755  543.312 38.640  -19.19629      55.43925 
1 1 1 1   -15 3  o 386.203 16.784  180.926   15.612  170.276   21.668  192.423   22.514  373.648 24.150  397.390 23.573  -23.74149      33.74741 
1 1 1 1   -15 4  o 856.657 61.961  927.852   127.279 0.0000    0.0000  927.852   127.279 ?       ?       856.657 61.961  0.000000       61.96059 
1 1 1 1   -15 5  o 378.885 16.504  174.154   15.060  168.668   21.008  179.954   21.601  371.895 23.519  384.202 23.399  -12.30725      33.17587 
1 1 1 1   -15 6  o 572.943 34.563  403.180   47.586  438.809   82.305  385.290   58.322  588.626 58.699  557.178 43.706  31.44812       73.18326 
1 1 1 1   -15 7  o 171.787 19.548  36.239    7.9632  36.239    7.9632  0.0000    0.0000  171.787 19.548  ?       ?       0.000000       19.54802 
1 1 1 1   -15 8  o 749.181 29.891  685.681   53.955  713.118   76.178  658.061   76.431  759.823 41.687  729.026 43.625  30.79761       60.34066 
1 1 1 1   -15 9  o 679.883 25.634  562.998   42.000  495.288   58.784  633.607   60.029  634.003 38.588  718.705 34.699  -84.70209      51.89451 
1 1 1 1   -15 10 o 418.975 25.934  214.302   26.104  0.0000    0.0000  214.302   26.104  ?       ?       418.975 25.934  0.000000       25.93438 
1 1 1 1   -15 11 o 595.396 25.569  431.752   36.667  421.291   57.108  439.089   47.828  584.149 40.750  598.629 33.224  -14.47980      52.57758 
1 1 1 1   -15 12 o 261.247 19.577  83.177    12.257  75.936    16.795  91.430    17.930  248.153 28.554  272.758 27.608  -24.60469      39.71759 
1 1 1 1   -15 13 o 644.502 23.467  504.945   36.454  443.109   55.190  552.801   48.552  600.147 38.291  672.938 29.960  -72.79034      48.61892 
1 1 1 1   -15 14 o 669.116 40.267  551.367   64.746  551.367   64.746  0.0000    0.0000  669.116 40.267  ?       ?       0.000000       40.26672 
1 1 1 1   -15 15 o 569.388 21.010  393.724   28.831  507.371   38.229  243.825   43.905  645.781 24.565  443.547 41.482  202.2339       48.20984 
1 1 1 1   -15 16 o 267.051 15.820  86.632    10.154  86.287    15.731  86.879    13.295  265.296 24.850  266.823 20.803  -1.527557      32.40788 
1 1 1 1   -15 17 o 134.466 29.526  22.905    9.3221  0.0000    0.0000  22.905    9.3221  ?       ?       134.466 29.526  0.000000       29.52606 
1 1 1 1   -15 18 o 217.145 16.010  57.420    8.3340  57.586    11.831  57.256    11.742  216.462 22.989  215.853 22.880  0.6084900      32.43486 
1 1 1 1   -15 19 o 1300.72 58.487  2147.30   183.193 2038.13   290.158 2219.67   236.227 1211.92 100.061 1301.59 75.499  -89.67358      125.3485 
1 1 1 1   -15 20 o 706.887 31.837  613.925   54.193  608.799   60.545  634.581   121.538 702.293 35.828  693.258 73.747  9.035095       81.98924 
1 1 1 1   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -15 22 o 147.569 28.195  27.538    9.6788  30.657    13.335  24.065    14.070  154.453 36.368  137.615 39.984  16.83740       54.04947 
1 1 1 1   -15 23 o 219.956 18.948  59.275    9.9640  63.065    14.695  56.050    13.556  225.141 27.613  212.193 27.078  12.94853       38.67449 
1 1 1 1   -15 24 o 197.055 36.078  49.781    16.531  0.0000    0.0000  49.781    16.531  ?       ?       197.055 36.078  0.000000       36.07786 
1 1 1 1   -15 25 f 179.879 23.187  40.312    9.8354  29.128    15.737  47.482    12.599  149.167 41.952  194.296 27.638  -45.12984      50.23788 
1 1 1 1   -15 26 o 407.109 24.291  204.995   23.766  194.392   31.141  219.784   36.779  392.350 33.187  415.127 37.088  -22.77701      49.76854 
1 1 1 1   -15 27 o 201.690 40.712  54.108    19.140  54.108    19.140  0.0000    0.0000  201.690 40.712  ?       ?       0.000000       40.71222 
1 1 1 1   -15 28 o 172.029 23.583  37.355    9.5370  45.147    12.153  24.865    15.387  188.017 27.594  136.528 42.317  51.48875       50.51896 
1 1 1 1   -15 29 f 254.369 20.680  80.629    12.590  79.027    14.866  84.694    23.676  250.049 24.960  250.339 40.561  -0.2902985     47.62514 
1 1 1 1   -15 30 o 109.192 41.463  13.322    15.070  0.0000    0.0000  13.322    15.070  ?       ?       109.192 41.463  0.000000       41.46291 
1 1 1 1   -15 31 o 202.874 27.732  53.583    13.228  54.405    17.727  52.550    19.868  198.226 38.430  191.052 43.986  7.173950       58.40941 
1 1 1 1   -15 32 o 162.239 27.226  34.755    10.286  35.033    15.620  34.542    13.669  155.313 41.045  156.622 36.781  -1.309509      55.11405 
1 1 1 1   -15 33 o 178.721 38.919  46.337    16.316  46.337    16.316  0.0000    0.0000  178.721 38.919  ?       ?       0.000000       38.91901 
1 1 1 1   -15 34 o 204.624 19.960  53.561    9.7355  64.681    12.735  37.924    15.102  222.273 24.118  159.226 39.482  63.04724       46.26511 
1 1 1 1   -15 35 o 65.715  26.522  3.4933    6.4904  -1.4989   8.5601  10.244    9.9544  62.360  27.856  90.148  33.816  -27.78767      43.81162 
1 1 1 1   -15 36 o 81.198  36.127  1.0853    14.250  0.0000    0.0000  1.0853    14.250  ?       ?       81.198  36.127  0.000000       36.12680 
1 1 1 1   -14 0  o 923.235 66.104  1083.73   146.364 1083.73   146.364 0.0000    0.0000  923.235 66.104  ?       ?       0.000000       66.10366 
1 1 1 1   -14 1  o 230.166 16.441  64.481    9.0759  61.762    12.732  67.290    12.942  224.185 23.891  234.223 23.191  -10.03796      33.29528 
1 1 1 1   -14 2  o 154.275 10.992  28.921    4.0672  30.439    5.6557  27.294    5.8530  157.859 15.021  149.203 16.526  8.655548       22.33213 
1 1 1 1   -14 3  o 1058.18 77.116  1469.27   195.656 0.0000    0.0000  1469.27   195.656 ?       ?       1058.18 77.116  0.000000       77.11592 
1 1 1 1   -14 4  f 561.066 28.842  385.614   38.937  383.478   54.795  387.794   55.340  555.351 41.161  558.412 41.343  -3.060852      58.33918 
1 1 1 1   -14 5  o 473.203 20.013  272.424   22.812  265.977   32.062  279.034   32.464  465.655 28.658  477.077 28.314  -11.42255      40.28595 
1 1 1 1   -14 6  o 441.797 33.967  241.157   35.952  241.157   35.952  0.0000    0.0000  441.797 33.967  ?       ?       0.000000       33.96719 
1 1 1 1   -14 7  o 1132.63 44.811  1599.11   122.292 1588.06   172.712 1610.22   173.183 1109.90 64.736  1117.96 64.438  -8.060913      91.34014 
1 1 1 1   -14 8  o 599.187 23.087  437.548   33.334  358.120   43.574  549.615   51.758  539.035 33.652  668.766 32.151  -129.7317      46.54179 
1 1 1 1   -14 9  o 743.708 42.344  687.417   75.713  633.745   129.374 715.375   93.373  690.070 79.083  753.523 51.639  -63.45221      94.44947 
1 1 1 1   -14 10 f 903.473 43.891  1014.22   95.448  0.0000    0.0000  1014.22   95.448  ?       ?       903.473 43.891  0.000000       43.89078 
1 1 1 1   -14 11 o 1010.17 49.094  1273.71   119.371 1237.27   168.288 1310.61   169.349 977.546 71.808  1007.87 70.034  -30.31940      100.3058 
1 1 1 1   -14 12 o 246.333 13.724  73.644    8.1295  71.431    11.480  75.869    11.514  241.875 19.834  249.399 19.271  -7.524765      27.65458 
1 1 1 1   -14 13 o 461.245 23.758  259.151   26.367  259.151   26.367  0.0000    0.0000  461.245 23.758  ?       ?       0.000000       23.75797 
1 1 1 1   -14 14 o 362.127 15.010  158.953   13.094  180.929   16.688  123.749   21.122  386.064 17.954  317.669 27.821  68.39453       33.11113 
1 1 1 1   -14 15 o 344.484 16.949  144.027   14.053  146.969   16.810  137.200   25.606  347.614 20.117  333.821 32.170  13.79272       37.94240 
1 1 1 1   -14 16 o 107.437 34.301  13.823    10.038  0.0000    0.0000  13.823    10.038  ?       ?       107.437 34.301  0.000000       34.30090 
1 1 1 1   -14 17 o 681.299 27.724  566.065   45.506  537.895   64.194  594.519   64.517  660.304 40.463  694.966 38.605  -34.66150      55.92497 
1 1 1 1   -14 18 o 334.932 15.806  136.128   12.745  123.046   18.281  148.500   17.778  317.256 24.047  349.150 21.190  -31.89362      32.05118 
1 1 1 1   -14 19 o 587.993 26.435  422.123   37.429  405.589   59.711  432.824   48.039  570.784 43.663  593.343 33.674  -22.55884      55.13963 
1 1 1 1   -14 20 o 591.275 34.349  430.764   48.822  430.764   48.822  0.0000    0.0000  591.275 34.349  ?       ?       0.000000       34.34948 
1 1 1 1   -14 21 f 199.176 19.282  48.616    9.1560  46.794    14.317  49.876    11.910  192.902 31.853  200.739 25.124  -7.837265      40.56871 
1 1 1 1   -14 22 o 718.138 37.806  639.947   65.316  600.811   91.067  681.406   93.732  685.115 55.533  731.353 53.455  -46.23730      77.08072 
1 1 1 1   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -14 24 o 392.841 24.451  189.565   23.075  198.198   33.388  181.671   31.927  398.154 35.093  381.070 35.097  17.08380       49.63179 
1 1 1 1   -14 25 o 479.357 22.874  282.036   26.396  287.630   38.195  276.922   36.519  479.780 33.179  471.143 32.302  8.636963       46.30622 
1 1 1 1   -14 26 o 136.412 34.407  24.237    11.328  24.237    11.328  0.0000    0.0000  136.412 34.407  ?       ?       0.000000       34.40732 
1 1 1 1   -14 27 o 142.052 26.805  25.814    8.8559  30.609    11.322  18.256    14.214  153.634 31.581  121.524 40.932  32.11001       51.69884 
1 1 1 1   -14 28 o 309.978 20.949  118.941   15.586  102.070   23.975  131.290   20.511  280.163 36.298  323.394 26.504  -43.23099      44.94398 
1 1 1 1   -14 29 o 288.431 41.499  112.025   28.067  0.0000    0.0000  112.025   28.067  ?       ?       288.431 41.499  0.000000       41.49901 
1 1 1 1   -14 30 o 260.432 25.222  86.098    15.660  95.037    20.188  72.591    24.815  270.141 31.547  225.900 47.032  44.24118       56.63256 
1 1 1 1   -14 31 o 66.554  28.442  0.6928    8.0991  10.312    11.244  -9.6817   11.676  96.057  35.958  64.287  30.094  31.76909       46.88951 
1 1 1 1   -14 32 o 320.763 27.049  133.416   20.752  133.416   20.752  0.0000    0.0000  320.763 27.049  ?       ?       0.000000       27.04918 
1 1 1 1   -14 33 o 102.350 30.809  14.290    8.2340  21.039    11.331  6.7386    11.986  121.638 36.030  88.116  35.866  33.52190       50.83841 
1 1 1 1   -14 34 o 66.694  27.730  2.5373    7.3664  6.6612    9.8571  -2.6792   11.086  82.645  32.912  69.454  31.307  13.19033       45.42446 
1 1 1 1   -14 35 o 77.065  33.337  2.2629    11.387  0.0000    0.0000  2.2629    11.387  ?       ?       77.065  33.337  0.000000       33.33688 
1 1 1 1   -14 36 o 68.751  28.185  3.6628    7.4671  8.9049    9.6819  -4.0331   11.731  85.969  33.088  68.391  31.359  17.57862       45.58734 
1 1 1 1   -13 0  o 406.256 22.079  201.253   21.574  200.993   30.437  201.515   30.583  403.916 31.461  404.414 31.574  -0.4979553     44.57268 
1 1 1 1   -13 1  o 688.147 27.251  579.495   45.184  578.522   63.859  580.471   63.942  682.795 38.900  683.956 38.884  -1.160461      55.00152 
1 1 1 1   -13 2  o 154.895 23.302  29.877    8.4442  0.0000    0.0000  29.877    8.4442  ?       ?       154.895 23.302  0.000000       23.30199 
1 1 1 1   -13 3  o 406.509 17.131  200.947   16.774  215.323   25.794  190.412   22.081  418.966 25.624  394.455 23.291  24.51096       34.62737 
1 1 1 1   -13 4  o 950.206 34.534  1117.16   79.091  1105.39   104.178 1133.19   121.515 936.198 46.235  940.938 53.715  -4.740906      70.87334 
1 1 1 1   -13 5  o 210.489 17.501  54.181    8.8133  54.181    8.8133  0.0000    0.0000  210.489 17.501  ?       ?       0.000000       17.50133 
1 1 1 1   -13 6  o 192.388 20.276  45.543    9.2763  49.687    10.993  35.296    17.287  200.496 23.135  164.860 42.994  35.63606       48.82320 
1 1 1 1   -13 7  o 165.637 15.783  33.584    6.2353  36.612    7.9770  28.827    9.9973  172.413 19.506  150.919 28.482  21.49384       34.52168 
1 1 1 1   -13 8  o 427.248 16.431  221.867   16.917  169.705   23.409  278.888   24.474  371.490 26.270  478.034 21.260  -106.5442      33.79476 
1 1 1 1   -13 9  o 1179.78 95.242  1982.29   268.971 0.0000    0.0000  1982.29   268.971 ?       ?       1179.78 95.242  0.000000       95.24213 
1 1 1 1   -13 10 o 186.307 16.943  42.461    7.5373  47.820    9.7107  34.340    11.955  197.206 20.705  164.610 31.223  32.59576       37.46450 
1 1 1 1   -13 11 o 238.506 15.609  69.239    8.9383  68.680    11.613  70.052    14.000  236.825 20.514  238.450 24.675  -1.625671      32.08857 
1 1 1 1   -13 12 o 638.024 31.580  500.034   48.492  500.034   48.492  0.0000    0.0000  638.024 31.580  ?       ?       0.000000       31.57957 
1 1 1 1   -13 13 o 462.215 20.257  259.832   22.550  304.692   28.764  188.290   36.325  499.894 23.903  389.024 39.211  110.8694       45.92247 
1 1 1 1   -13 14 o 568.110 25.284  393.423   34.591  430.724   48.480  354.737   49.371  592.192 34.053  535.948 38.411  56.24310       51.33250 
1 1 1 1   -13 15 o 1190.24 89.349  1871.70   254.873 0.0000    0.0000  1871.70   254.873 ?       ?       1190.24 89.349  0.000000       89.34901 
1 1 1 1   -13 16 o 454.679 27.119  252.389   29.633  242.329   60.521  255.561   33.986  436.522 58.932  456.755 31.004  -20.23355      66.58943 
1 1 1 1   -13 17 o 424.836 18.917  219.131   19.354  218.561   23.036  220.500   35.689  423.762 22.598  423.182 35.252  0.5798950      41.87308 
1 1 1 1   -13 18 o 471.866 20.119  270.504   22.867  257.704   29.024  291.453   37.131  459.499 26.273  487.572 31.716  -28.07306      41.18480 
1 1 1 1   -13 19 o 534.545 31.905  350.548   40.987  350.548   40.987  0.0000    0.0000  534.545 31.905  ?       ?       0.000000       31.90521 
1 1 1 1   -13 20 o 333.203 16.733  134.883   13.417  130.612   19.230  138.934   18.730  326.656 24.564  337.212 23.147  -10.55624      33.75122 
1 1 1 1   -13 21 o 238.042 21.844  69.468    12.414  58.130    16.755  83.264    18.482  215.218 33.324  259.169 30.098  -43.95062      44.90383 
1 1 1 1   -13 22 o 494.196 31.970  301.089   37.939  0.0000    0.0000  301.089   37.939  ?       ?       494.196 31.970  0.000000       31.97034 
1 1 1 1   -13 23 o 211.995 23.441  55.459    11.797  59.264    16.287  51.260    17.112  217.298 32.002  200.611 36.683  16.68597       48.68026 
1 1 1 1   -13 24 o 236.064 19.807  68.306    11.184  52.564    17.593  78.982    14.489  202.684 37.329  253.121 23.996  -50.43735      44.37677 
1 1 1 1   -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -13 26 o 121.496 33.174  19.047    10.002  10.822    12.870  31.593    15.895  103.432 38.520  154.840 41.627  -51.40857      56.71528 
1 1 1 1   -13 27 f 469.565 24.471  272.940   27.646  245.374   42.712  292.815   36.268  435.435 41.117  482.656 31.294  -47.22171      51.67095 
1 1 1 1   -13 28 o 207.735 42.435  58.034    20.562  0.0000    0.0000  58.034    20.562  ?       ?       207.735 42.435  0.000000       42.43468 
1 1 1 1   -13 29 o 174.305 23.692  38.448    9.7123  30.022    11.358  61.371    18.734  150.845 32.170  214.731 37.502  -63.88661      49.40936 
1 1 1 1   -13 30 o 189.522 25.872  45.993    11.529  46.275    14.654  45.536    18.677  186.563 33.779  180.101 43.457  6.461868       55.04099 
1 1 1 1   -13 31 o 115.532 37.400  17.842    11.905  17.842    11.905  0.0000    0.0000  115.532 37.400  ?       ?       0.000000       37.39999 
1 1 1 1   -13 32 o 78.167  32.725  3.0999    10.364  2.7973    10.468  18.153    73.825  77.890  32.766  157.512 74.335  -79.62164      81.23640 
1 1 1 1   -13 33 o 56.603  25.008  -1.2072   6.7105  -0.8064   8.3963  -1.9159   11.165  64.000  28.136  71.475  31.878  -7.475655      42.51849 
1 1 1 1   -13 34 f 152.643 35.805  33.664    12.965  0.0000    0.0000  33.664    12.965  ?       ?       152.643 35.805  0.000000       35.80518 
1 1 1 1   -13 35 o 89.936  30.009  10.913    7.6419  17.698    10.185  2.1730    11.560  110.536 34.456  77.443  33.545  33.09386       48.08772 
1 1 1 1   -13 36 o 79.939  29.587  7.8388    7.5710  -0.1233   9.8672  19.237    11.806  68.492  30.289  112.895 37.287  -44.40351      48.03927 
1 1 1 1   -12 0  o 252.133 16.541  77.490    10.013  71.222    14.099  83.869    14.223  240.210 24.661  261.256 22.777  -21.04579      33.57040 
1 1 1 1   -12 1  o 630.689 37.474  496.510   56.802  0.0000    0.0000  496.510   56.802  ?       ?       630.689 37.474  0.000000       37.47400 
1 1 1 1   -12 2  o 254.299 11.405  78.451    6.9842  83.840    9.1352  70.869    10.835  262.520 14.470  240.611 18.802  21.90962       23.72545 
1 1 1 1   -12 3  o 564.566 25.228  391.238   34.298  389.597   43.613  393.898   55.527  560.394 32.374  558.728 41.460  1.666260       52.60250 
1 1 1 1   -12 4  o 520.572 19.250  330.452   24.152  336.429   31.675  322.152   37.327  523.417 25.140  510.145 30.446  13.27246       39.48395 
1 1 1 1   -12 5  f 359.077 18.994  157.420   16.408  157.420   16.408  0.0000    0.0000  359.077 18.994  ?       ?       0.000000       18.99447 
1 1 1 1   -12 6  o 281.457 18.143  96.775    12.263  99.161    17.036  94.210    17.666  283.392 25.161  275.735 26.878  7.656830       36.81727 
1 1 1 1   -12 7  f 398.918 23.396  195.264   22.433  143.107   28.127  286.447   37.189  337.729 35.003  480.152 32.269  -142.4236      47.60800 
1 1 1 1   -12 8  o 437.336 26.403  235.517   27.747  0.0000    0.0000  235.517   27.747  ?       ?       437.336 26.403  0.000000       26.40267 
1 1 1 1   -12 9  o 158.672 14.087  30.769    5.3404  29.016    9.2759  31.639    6.5315  151.749 26.270  160.454 17.125  -8.705002      31.35902 
1 1 1 1   -12 10 o 322.806 16.116  126.829   12.520  146.256   16.906  103.230   18.633  345.898 20.334  288.875 27.031  57.02295       33.82513 
1 1 1 1   -12 11 o 569.265 28.847  398.949   39.516  398.949   39.516  0.0000    0.0000  569.265 28.847  ?       ?       0.000000       28.84669 
1 1 1 1   -12 12 o 487.856 17.992  289.467   21.154  321.173   25.378  217.272   38.294  513.347 20.518  416.756 38.495  96.59167       43.62198 
1 1 1 1   -12 13 o 206.538 17.271  52.106    8.5329  57.517    12.552  47.456    11.635  215.857 24.520  195.678 25.214  20.17958       35.17057 
1 1 1 1   -12 14 o 447.651 19.455  243.684   20.975  244.510   34.883  243.217   26.251  445.464 32.663  446.273 24.459  -0.8085022     40.80529 
1 1 1 1   -12 15 o 423.148 26.756  218.956   27.193  0.0000    0.0000  218.956   27.193  ?       ?       423.148 26.756  0.000000       26.75559 
1 1 1 1   -12 16 o 247.158 16.187  74.274    9.6054  73.366    16.214  74.765    11.923  243.875 28.049  247.493 20.128  -3.618225      34.52377 
1 1 1 1   -12 17 o 704.053 26.464  603.712   44.903  578.362   68.139  623.171   59.700  684.697 41.414  713.046 34.785  -28.34863      54.08422 
1 1 1 1   -12 18 o 197.579 28.898  48.529    13.377  48.529    13.377  0.0000    0.0000  197.579 28.898  ?       ?       0.000000       28.89841 
1 1 1 1   -12 19 o 651.075 26.841  516.937   42.100  511.429   54.595  525.017   66.125  645.252 35.179  651.315 42.281  -6.063660      55.00275 
1 1 1 1   -12 20 o 525.956 23.402  337.009   29.641  301.990   41.745  372.617   42.096  494.931 35.166  551.022 31.779  -56.09088      47.39726 
1 1 1 1   -12 21 o 1311.33 67.973  2222.85   214.460 0.0000    0.0000  2222.85   214.460 ?       ?       1311.33 67.973  0.000000       67.97326 
1 1 1 1   -12 22 o 724.158 30.545  643.725   53.282  631.185   74.135  657.122   76.630  711.083 43.391  725.275 43.971  -14.19196      61.77524 
1 1 1 1   -12 23 o 564.259 23.805  388.957   32.355  368.020   44.960  411.447   46.599  545.339 34.323  577.019 33.596  -31.68073      48.02871 
1 1 1 1   -12 24 o 330.639 23.022  134.039   18.262  134.415   22.478  133.311   31.324  329.754 28.515  324.454 40.895  5.300354       49.85503 
1 1 1 1   -12 25 f 370.381 34.611  171.831   30.590  171.831   30.590  0.0000    0.0000  370.381 34.611  ?       ?       0.000000       34.61053 
1 1 1 1   -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -12 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -12 28 o 239.028 33.204  73.497    18.645  63.758    32.554  78.250    22.744  209.497 60.805  243.534 40.077  -34.03740      72.82406 
1 1 1 1   -12 29 o 111.927 28.145  16.367    7.5967  16.553    8.7749  15.809    15.178  112.370 31.226  115.865 42.053  -3.494331      52.37840 
1 1 1 1   -12 30 o 93.729  28.921  11.262    7.1964  15.363    8.8268  3.1323    12.428  108.044 31.747  85.193  35.763  22.85069       47.82100 
1 1 1 1   -12 31 o 283.710 35.075  107.365   23.513  107.365   23.513  0.0000    0.0000  283.710 35.075  ?       ?       0.000000       35.07492 
1 1 1 1   -12 32 o 214.255 21.801  58.297    11.120  55.192    15.657  61.457    15.796  202.115 33.243  214.644 31.411  -12.52902      45.73567 
1 1 1 1   -12 33 o 297.887 22.006  113.201   15.714  98.966    25.032  122.460   20.187  262.252 40.867  305.221 27.697  -42.96860      49.36877 
1 1 1 1   -12 34 o 145.751 37.144  31.105    13.106  3.1560    39.092  34.644    13.911  119.647 55.695  153.566 37.785  -33.91810      67.30224 
1 1 1 1   -12 35 o 48.998  22.734  -4.5065   6.4321  -4.9588   7.6442  -3.4096   11.903  53.593  24.838  70.325  31.994  -16.73262      40.50373 
1 1 1 1   -12 36 o 139.532 34.265  28.799    11.457  28.799    11.457  0.0000    0.0000  139.532 34.265  ?       ?       0.000000       34.26474 
1 1 1 1   -11 0  o 635.755 46.979  516.139   71.597  0.0000    0.0000  516.139   71.597  ?       ?       635.755 46.979  0.000000       46.97928 
1 1 1 1   -11 1  o 496.352 20.277  300.889   24.248  294.528   34.225  307.301   34.358  488.044 29.180  498.759 28.654  -10.71457      40.89684 
1 1 1 1   -11 2  o 445.080 23.780  243.056   25.459  239.663   35.884  246.495   36.127  438.210 34.189  444.558 33.917  -6.348907      48.15827 
1 1 1 1   -11 3  o 415.700 17.165  210.417   17.190  203.187   24.286  217.676   24.333  406.554 24.862  421.093 24.035  -14.53918      34.58088 
1 1 1 1   -11 4  o 458.894 34.792  262.868   38.258  262.868   38.258  0.0000    0.0000  458.894 34.792  ?       ?       0.000000       34.79187 
1 1 1 1   -11 5  f 456.490 17.047  253.626   18.755  274.768   24.609  224.333   28.966  474.013 21.561  426.166 28.314  47.84671       35.58876 
1 1 1 1   -11 6  f 424.671 19.886  220.223   20.331  191.096   24.226  289.618   37.392  394.009 25.606  482.853 32.261  -88.84384      41.18835 
1 1 1 1   -11 7  o 267.512 22.175  87.987    14.193  0.0000    0.0000  87.987    14.193  ?       ?       267.512 22.175  0.000000       22.17473 
1 1 1 1   -11 8  o 338.282 14.562  139.110   11.865  147.363   15.333  126.790   18.733  347.490 18.342  320.873 24.365  26.61697       30.49691 
1 1 1 1   -11 9  o 374.723 14.132  170.592   12.762  164.678   17.867  176.753   18.236  366.920 20.248  380.249 19.934  -13.32874      28.41393 
1 1 1 1   -11 10 o 681.870 39.388  584.543   64.565  584.543   64.565  0.0000    0.0000  681.870 39.388  ?       ?       0.000000       39.38808 
1 1 1 1   -11 11 o 248.982 16.744  75.668    10.007  75.668    10.007  0.0000    0.0000  248.982 16.744  ?       ?       0.000000       16.74437 
1 1 1 1   -11 12 o 135.173 14.689  22.420    4.7168  31.274    6.9528  14.872    6.4201  159.317 18.415  108.114 25.083  51.20312       31.11699 
1 1 1 1   -11 13 o 327.545 15.949  130.476   12.574  138.391   18.301  123.397   17.307  336.110 22.686  317.283 22.745  18.82675       32.12451 
1 1 1 1   -11 14 o 560.234 34.345  387.973   46.229  0.0000    0.0000  387.973   46.229  ?       ?       560.234 34.345  0.000000       34.34454 
1 1 1 1   -11 15 o 470.581 18.279  269.026   20.727  247.166   26.498  303.490   33.270  449.870 24.490  497.843 27.792  -47.97284      37.04216 
1 1 1 1   -11 16 o 377.382 18.322  173.042   16.643  176.878   19.722  163.552   31.021  381.084 21.524  363.494 35.814  17.59030       41.78403 
1 1 1 1   -11 17 o 708.662 41.619  619.998   70.892  619.998   70.892  0.0000    0.0000  708.662 41.619  ?       ?       0.000000       41.61921 
1 1 1 1   -11 18 o 484.002 18.602  284.247   21.696  278.307   30.062  290.703   31.343  477.700 26.167  488.152 26.697  -10.45212      37.38176 
1 1 1 1   -11 19 o 533.061 25.080  346.205   32.186  328.878   51.243  357.495   41.364  515.369 41.536  540.190 31.859  -24.82104      52.34732 
1 1 1 1   -11 20 o 542.536 35.458  362.438   46.189  0.0000    0.0000  362.438   46.189  ?       ?       542.536 35.458  0.000000       35.45816 
1 1 1 1   -11 21 o 383.493 19.779  178.990   18.251  172.888   26.821  184.251   24.906  374.912 29.880  387.805 26.765  -12.89346      40.11468 
1 1 1 1   -11 22 o 670.292 27.520  549.756   44.439  514.480   60.415  591.343   65.598  644.002 39.041  690.360 39.523  -46.35797      55.55446 
1 1 1 1   -11 23 o 853.024 37.206  901.352   76.438  845.737   120.866 938.420   98.676  807.813 62.459  863.546 47.514  -55.73328      78.47789 
1 1 1 1   -11 24 o 356.385 23.644  155.694   20.228  155.694   20.228  0.0000    0.0000  356.385 23.644  ?       ?       0.000000       23.64381 
1 1 1 1   -11 25 o 346.172 20.397  146.575   16.971  135.745   26.464  154.139   22.119  329.331 33.762  353.577 26.095  -24.24548      42.67126 
1 1 1 1   -11 26 o 334.103 23.834  137.645   19.098  124.293   23.966  160.876   31.614  314.731 31.985  356.166 37.319  -41.43542      49.15042 
1 1 1 1   -11 27 o 232.512 38.443  70.234    20.826  0.0000    0.0000  70.234    20.826  ?       ?       232.512 38.443  0.000000       38.44296 
1 1 1 1   -11 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -11 29 o 61.621  26.872  -0.9791   7.5234  -2.2472   9.7242  0.9118    11.875  68.016  30.074  80.451  34.411  -12.43509      45.70110 
1 1 1 1   -11 30 o 117.091 30.530  18.178    8.7180  18.178    8.7180  0.0000    0.0000  117.091 30.530  ?       ?       0.000000       30.53037 
1 1 1 1   -11 31 o 183.921 22.099  42.867    9.6161  41.948    13.293  43.876    13.928  177.433 32.218  181.122 33.070  -3.689209      46.16923 
1 1 1 1   -11 32 o 391.140 22.597  193.669   21.248  166.865   32.458  213.770   28.108  347.118 39.429  405.110 28.929  -57.99124      48.90322 
1 1 1 1   -11 33 o 215.525 30.791  62.587    15.566  0.0000    0.0000  62.587    15.566  ?       ?       215.525 30.791  0.000000       30.79053 
1 1 1 1   -11 34 o 221.449 19.913  62.563    10.533  56.530    14.305  69.707    15.566  203.783 29.970  227.335 29.023  -23.55115      41.71960 
1 1 1 1   -11 35 o 85.962  27.563  9.9240    6.4761  11.794    7.6760  5.3056    12.063  92.802  30.031  83.898  35.227  8.903778       46.29047 
1 1 1 1   -11 36 o 167.337 23.456  37.286    9.2162  37.286    9.2162  0.0000    0.0000  167.337 23.456  ?       ?       0.000000       23.45617 
1 1 1 1   -10 0  o 272.593 16.769  90.621    10.983  85.705    15.480  95.603    15.584  263.500 24.619  278.708 23.376  -15.20874      33.94833 
1 1 1 1   -10 1  o 354.055 19.784  153.101   16.844  152.390   23.748  153.821   23.894  351.123 28.253  352.765 28.292  -1.642456      39.98376 
1 1 1 1   -10 2  o 161.712 9.7761  31.745    3.7989  31.146    5.4375  32.317    5.3096  159.661 14.256  162.740 13.639  -3.079071      19.73018 
1 1 1 1   -10 3  o 357.789 21.673  156.551   18.633  156.551   18.633  0.0000    0.0000  357.789 21.673  ?       ?       0.000000       21.67278 
1 1 1 1   -10 4  o 276.328 17.068  93.054    11.331  92.630    15.855  93.497    16.199  274.394 24.180  275.593 24.606  -1.199432      34.49820 
1 1 1 1   -10 5  o 139.074 13.831  23.665    4.5824  20.597    4.9407  42.552    12.257  129.296 16.181  184.219 28.477  -54.92250      32.75343 
1 1 1 1   -10 6  o 99.586  22.958  12.578    5.4068  0.0000    0.0000  12.578    5.4068  ?       ?       99.586  22.958  0.000000       22.95847 
1 1 1 1   -10 7  o 329.231 19.460  132.342   15.399  128.981   21.508  135.876   22.057  323.098 27.844  331.693 27.799  -8.594269      39.34577 
1 1 1 1   -10 8  o 183.830 16.814  41.388    7.3798  38.083    10.221  44.988    10.667  174.718 24.938  190.439 23.712  -15.72101      34.41196 
1 1 1 1   -10 9  o 168.034 14.524  34.506    5.8340  35.205    7.1605  33.127    10.062  169.227 17.792  162.289 26.602  6.938644       32.00365 
1 1 1 1   -10 10 o 248.472 16.347  75.334    9.7515  75.334    9.7515  0.0000    0.0000  248.472 16.347  ?       ?       0.000000       16.34682 
1 1 1 1   -10 11 o 434.310 16.725  229.657   17.503  292.451   26.693  182.291   23.183  488.491 22.696  384.734 25.097  103.7570       33.83724 
1 1 1 1   -10 12 o 289.269 15.441  101.884   10.745  101.207   12.746  103.548   19.974  287.777 18.443  288.531 29.069  -0.7548523     34.42633 
1 1 1 1   -10 13 o 167.727 27.898  35.440    10.900  0.0000    0.0000  35.440    10.900  ?       ?       167.727 27.898  0.000000       27.89830 
1 1 1 1   -10 14 o 199.399 13.856  48.411    6.6285  54.706    9.3232  41.976    9.4259  211.370 18.455  184.390 21.582  26.98006       28.39673 
1 1 1 1   -10 15 o 393.403 19.672  188.501   18.625  188.388   29.967  188.572   23.774  390.428 32.074  392.355 25.232  -1.927521      40.80976 
1 1 1 1   -10 16 o 304.509 29.157  114.261   21.174  114.261   21.174  0.0000    0.0000  304.509 29.157  ?       ?       0.000000       29.15734 
1 1 1 1   -10 17 o 402.918 17.007  196.995   16.506  200.736   24.327  193.803   22.470  405.523 24.969  398.696 23.448  6.827209       34.25329 
1 1 1 1   -10 18 o 635.069 29.962  492.705   45.809  496.358   57.868  486.575   74.968  635.172 37.910  624.484 50.146  10.68787       62.86306 
1 1 1 1   -10 19 o 487.503 28.697  290.475   33.626  322.449   62.036  277.172   40.014  507.109 51.379  474.690 35.165  32.41815       62.26114 
1 1 1 1   -10 20 o 868.729 51.538  943.578   107.605 0.0000    0.0000  943.578   107.605 ?       ?       868.729 51.538  0.000000       51.53756 
1 1 1 1   -10 21 o 673.012 35.926  558.052   58.161  563.279   80.878  552.454   83.698  669.698 50.393  661.946 52.811  7.752136       72.99639 
1 1 1 1   -10 22 o 252.434 16.618  77.581    10.071  65.003    13.499  93.371    15.125  229.680 24.733  276.075 22.899  -46.39485      33.70552 
1 1 1 1   -10 23 o 390.228 34.386  188.914   32.064  188.914   32.064  0.0000    0.0000  390.228 34.386  ?       ?       0.000000       34.38552 
1 1 1 1   -10 24 o 450.224 20.373  247.169   22.087  249.876   30.715  244.269   31.783  450.577 28.380  445.051 29.751  5.526245       41.11690 
1 1 1 1   -10 25 o 302.673 21.857  112.368   15.864  101.633   20.299  129.212   25.427  285.776 29.861  321.513 33.236  -35.73764      44.68069 
1 1 1 1   -10 26 o 190.157 40.338  47.223    17.944  0.0000    0.0000  47.223    17.944  ?       ?       190.157 40.338  0.000000       40.33763 
1 1 1 1   -10 27 o 203.592 17.442  50.931    8.4905  47.532    10.905  56.164    13.530  195.180 23.623  211.371 27.139  -16.19089      35.98013 
1 1 1 1   -10 28 o 382.686 21.397  180.778   19.690  157.811   30.396  197.385   25.846  350.145 36.492  397.323 27.107  -47.17776      45.45874 
1 1 1 1   -10 29 o 184.548 67.571  49.680    39.311  49.680    39.311  0.0000    0.0000  184.548 67.571  ?       ?       0.000000       67.57092 
1 1 1 1   -10 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -10 31 o 363.474 25.586  168.034   22.309  150.999   29.904  189.415   33.501  334.831 37.644  375.503 37.453  -40.67133      53.10220 
1 1 1 1   -10 32 o 149.300 42.773  32.394    16.208  0.0000    0.0000  32.394    16.208  ?       ?       149.300 42.773  0.000000       42.77338 
1 1 1 1   -10 33 o 161.337 24.155  33.972    9.1196  28.319    10.920  46.999    16.578  142.965 32.392  180.528 39.166  -37.56256      50.82539 
1 1 1 1   -10 34 o 66.361  26.853  3.3168    6.6730  0.8819    8.3706  7.5623    11.053  66.581  28.691  87.044  34.790  -20.46333      45.09414 
1 1 1 1   -10 35 o 163.294 22.050  34.917    8.4708  34.917    8.4708  0.0000    0.0000  163.294 22.050  ?       ?       0.000000       22.04999 
1 1 1 1   -10 36 o 136.964 24.862  25.439    7.9181  34.356    9.9911  10.380    12.984  158.096 27.155  93.641  37.610  64.45473       46.38860 
1 1 1 1   -9  0  o 602.100 30.441  446.344   44.106  438.027   62.359  454.669   62.391  590.184 44.084  601.801 43.230  -11.61725      61.74342 
1 1 1 1   -9  1  o 192.090 10.329  44.754    4.7725  41.828    6.6778  47.808    6.8231  185.169 15.068  198.134 14.362  -12.96431      20.81570 
1 1 1 1   -9  2  o 591.249 33.604  431.390   47.769  431.390   47.769  0.0000    0.0000  591.249 33.604  ?       ?       0.000000       33.60375 
1 1 1 1   -9  3  o 389.658 18.231  184.689   17.103  185.066   21.524  184.041   28.172  389.182 23.010  386.361 30.449  2.821930       38.16573 
1 1 1 1   -9  4  o 214.473 15.180  56.012    7.8094  43.279    10.840  69.754    11.261  186.857 24.627  238.828 19.705  -51.97040      31.54057 
1 1 1 1   -9  5  o 424.279 21.077  219.428   21.521  0.0000    0.0000  219.428   21.521  ?       ?       424.279 21.077  0.000000       21.07653 
1 1 1 1   -9  6  o 540.805 27.806  358.610   36.182  348.384   50.857  369.091   51.488  528.599 40.152  544.463 39.438  -15.86328      56.28053 
1 1 1 1   -9  7  o 407.481 14.384  201.419   14.128  187.468   19.847  215.752   20.117  391.985 21.049  420.831 19.857  -28.84586      28.93714 
1 1 1 1   -9  8  o 551.690 22.894  371.678   30.427  363.086   42.875  380.396   43.186  541.948 32.924  554.974 32.373  -13.02606      46.17398 
1 1 1 1   -9  9  o 299.753 17.522  109.514   12.625  109.514   12.625  0.0000    0.0000  299.753 17.522  ?       ?       0.000000       17.52241 
1 1 1 1   -9  10 o 299.288 13.289  108.776   9.5782  136.889   14.433  86.651    12.804  335.050 17.908  265.957 20.090  69.09277       26.91295 
1 1 1 1   -9  11 o 370.400 19.251  167.557   17.156  156.804   27.210  174.652   22.103  354.608 32.132  376.868 24.425  -22.25989      40.36118 
1 1 1 1   -9  12 o 159.620 18.032  31.396    6.8271  0.0000    0.0000  31.396    6.8271  ?       ?       159.620 18.032  0.000000       18.03153 
1 1 1 1   -9  13 o 122.807 19.914  18.839    5.7022  19.150    7.8197  18.487    8.3330  122.520 27.151  120.163 29.048  2.356529       39.76136 
1 1 1 1   -9  14 o 439.057 22.117  235.826   23.368  222.467   36.543  245.068   30.395  421.711 36.244  445.708 28.394  -23.99667      46.04235 
1 1 1 1   -9  15 o 337.766 16.232  138.723   13.197  113.350   22.733  151.621   16.208  302.001 31.650  352.674 19.108  -50.67288      36.97039 
1 1 1 1   -9  16 o 420.109 35.942  218.802   36.104  218.802   36.104  0.0000    0.0000  420.109 35.942  ?       ?       0.000000       35.94181 
1 1 1 1   -9  17 o 395.414 18.905  190.027   17.995  190.501   24.039  189.422   27.138  394.843 25.352  393.029 28.800  1.813934       38.36913 
1 1 1 1   -9  18 o 641.302 26.983  501.367   41.682  501.728   50.113  500.557   75.088  640.114 32.534  633.532 49.485  6.581848       59.22206 
1 1 1 1   -9  19 o 281.602 21.057  96.717    14.212  0.0000    0.0000  96.717    14.212  ?       ?       281.602 21.057  0.000000       21.05691 
1 1 1 1   -9  20 o 741.415 29.778  671.616   53.193  651.550   73.438  693.764   77.153  725.905 42.085  748.797 42.857  -22.89227      60.06580 
1 1 1 1   -9  21 o 424.459 23.736  219.809   24.226  204.489   30.832  244.533   39.167  407.668 31.572  444.579 36.821  -36.91061      48.50362 
1 1 1 1   -9  22 o 236.583 30.121  69.554    16.815  69.554    16.815  0.0000    0.0000  236.583 30.121  ?       ?       0.000000       30.12115 
1 1 1 1   -9  23 o 269.753 18.511  88.757    11.982  80.228    18.588  94.820    15.673  253.962 30.957  277.990 23.574  -24.02780      38.91098 
1 1 1 1   -9  24 f 308.550 21.267  116.463   15.745  117.412   20.280  115.022   24.983  308.450 27.522  303.322 34.742  5.127716       44.32255 
1 1 1 1   -9  25 o 176.462 76.768  5.8832    61.086  0.0000    0.0000  5.8832    61.086  ?       ?       176.462 76.768  0.000000       76.76769 
1 1 1 1   -9  26 o 123.935 23.070  19.401    6.6488  13.468    8.2123  30.688    11.328  103.431 30.683  154.687 31.406  -51.25624      43.90607 
1 1 1 1   -9  27 o 242.623 19.227  72.416    11.170  62.384    16.413  81.072    15.246  221.494 31.587  255.200 25.069  -33.70602      40.32594 
1 1 1 1   -9  28 o 90.053  32.153  8.9856    8.8308  8.9856    8.8308  0.0000    0.0000  90.053  32.153  ?       ?       0.000000       32.15346 
1 1 1 1   -9  29 o 59.215  24.413  1.5131    5.6431  0.8218    6.2817  4.4037    12.846  60.231  25.363  89.238  36.816  -29.00703      44.70672 
1 1 1 1   -9  30 o 363.407 23.132  165.519   20.189  166.130   25.933  164.579   32.168  359.527 30.154  351.255 38.567  8.271881       48.95615 
1 1 1 1   -9  31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -9  32 o 102.246 27.895  13.962    7.0757  10.295    8.2527  24.139    13.747  90.762  31.179  130.580 39.915  -39.81813      50.64891 
1 1 1 1   -9  33 o 160.598 23.776  33.612    8.9403  32.501    10.776  36.066    16.013  154.712 29.933  155.748 41.742  -1.036316      51.36567 
1 1 1 1   -9  34 o 148.093 28.990  30.028    9.9936  30.028    9.9936  0.0000    0.0000  148.093 28.990  ?       ?       0.000000       28.98966 
1 1 1 1   -9  35 o 60.353  24.753  2.3889    5.7628  -2.1414   6.7901  14.056    10.897  54.506  24.541  100.562 35.737  -46.05513      43.35228 
1 1 1 1   -9  36 f 180.143 20.454  42.232    8.7384  46.099    11.755  37.456    13.065  183.350 27.394  159.069 34.974  24.28087       44.42555 
1 1 1 1   -8  0  o 483.586 17.933  284.091   20.901  285.477   32.301  283.093   27.413  482.625 27.840  481.611 23.649  1.013916       36.52861 
1 1 1 1   -8  1  o 491.713 28.808  296.435   34.049  296.435   34.049  0.0000    0.0000  491.713 28.808  ?       ?       0.000000       28.80830 
1 1 1 1   -8  2  o 896.941 44.362  1001.04   95.766  979.725   135.325 1022.42   135.542 872.869 64.676  892.916 63.286  -20.04694      90.48817 
1 1 1 1   -8  3  o 945.359 40.420  1105.88   92.038  770.090   129.938 1443.99   130.386 769.091 70.774  1073.29 50.461  -304.1975      86.92094 
1 1 1 1   -8  4  o 976.563 71.253  1239.83   166.835 0.0000    0.0000  1239.83   166.835 ?       ?       976.563 71.253  0.000000       71.25319 
1 1 1 1   -8  5  o 868.055 43.290  936.419   90.437  910.872   126.105 963.471   129.767 843.278 62.383  867.387 62.385  -24.10864      88.22477 
1 1 1 1   -8  6  o 616.192 24.232  463.037   35.978  434.087   64.006  476.408   43.500  589.133 45.351  623.691 28.969  -34.55731      53.81324 
1 1 1 1   -8  7  o 581.680 23.193  412.490   32.504  419.540   45.831  405.355   46.107  583.843 32.645  573.586 33.441  10.25745       46.73283 
1 1 1 1   -8  8  o 613.676 45.342  472.396   66.702  472.396   66.702  0.0000    0.0000  613.676 45.342  ?       ?       0.000000       45.34200 
1 1 1 1   -8  9  o 315.983 14.432  121.229   10.980  155.632   20.227  106.854   13.075  356.509 23.634  296.058 18.383  60.45062       29.94144 
1 1 1 1   -8  10 f 252.986 14.020  77.799    8.5297  74.121    14.290  79.834    10.632  245.151 24.471  255.824 17.316  -10.67339      29.97741 
1 1 1 1   -8  11 o 281.327 27.584  98.088    18.494  0.0000    0.0000  98.088    18.494  ?       ?       281.327 27.584  0.000000       27.58372 
1 1 1 1   -8  12 o 341.542 15.982  142.011   13.142  135.309   23.490  145.064   15.856  329.918 29.813  344.578 19.135  -14.65906      35.42517 
1 1 1 1   -8  13 o 616.098 25.663  466.713   38.088  478.310   53.492  454.787   54.246  618.326 35.989  601.971 37.513  16.35468       51.98457 
1 1 1 1   -8  14 o 266.187 17.616  86.540    11.257  88.317    16.393  84.954    15.485  267.184 25.732  262.241 24.751  4.942291       35.70379 
1 1 1 1   -8  15 o 199.859 27.113  49.800    12.745  49.800    12.745  0.0000    0.0000  199.859 27.113  ?       ?       0.000000       27.11251 
1 1 1 1   -8  16 o 195.070 18.261  46.588    8.5002  50.639    12.203  42.771    11.847  202.157 25.576  185.169 27.319  16.98749       37.42290 
1 1 1 1   -8  17 o 206.345 18.278  52.029    9.0112  46.321    12.619  57.968    12.872  192.949 27.899  216.812 25.052  -23.86330      37.49608 
1 1 1 1   -8  18 o 542.011 43.776  364.681   56.796  0.0000    0.0000  364.681   56.796  ?       ?       542.011 43.776  0.000000       43.77646 
1 1 1 1   -8  19 o 504.592 24.303  310.032   29.519  276.665   47.286  331.339   37.787  472.493 41.887  520.480 30.201  -47.98700      51.63950 
1 1 1 1   -8  20 o 420.537 21.598  215.205   21.854  239.290   29.704  186.783   32.268  442.350 27.958  389.144 34.710  53.20593       44.56948 
1 1 1 1   -8  21 o 95.036  29.080  11.049    7.2946  11.049    7.2946  0.0000    0.0000  95.036  29.080  ?       ?       0.000000       29.08015 
1 1 1 1   -8  22 o 70.687  27.432  3.8595    6.6955  2.4989    8.3399  6.3266    11.230  73.247  29.879  90.881  35.454  -17.63339      46.36525 
1 1 1 1   -8  23 f 198.933 18.533  48.456    8.7985  43.480    10.313  61.767    16.866  187.535 23.278  222.038 32.418  -34.50314      39.91002 
1 1 1 1   -8  24 o 448.240 31.279  248.236   33.637  0.0000    0.0000  248.236   33.637  ?       ?       448.240 31.279  0.000000       31.27940 
1 1 1 1   -8  25 o 185.423 18.407  42.224    8.1315  43.789    9.4509  37.764    15.956  188.358 21.148  170.627 39.512  17.73088       44.81560 
1 1 1 1   -8  26 o 152.180 36.463  30.111    13.221  4.4921    29.499  36.551    14.790  127.863 54.450  167.622 37.488  -39.75908      66.10694 
1 1 1 1   -8  27 o 341.005 22.732  143.537   18.608  131.404   23.637  163.309   30.175  323.292 30.651  358.468 35.326  -35.17599      46.76948 
1 1 1 1   -8  28 o 205.890 19.686  52.475    9.6661  52.475    9.6661  0.0000    0.0000  205.890 19.686  ?       ?       0.000000       19.68568 
1 1 1 1   -8  29 o 226.313 22.314  64.040    12.034  71.030    15.289  52.659    19.508  236.521 27.273  196.505 42.370  40.01595       50.38882 
1 1 1 1   -8  30 o 183.247 39.039  45.884    16.742  0.0000    0.0000  45.884    16.742  ?       ?       183.247 39.039  0.000000       39.03924 
1 1 1 1   -8  31 o 57.814  23.993  1.3766    5.5003  -0.8646   6.2207  9.4066    11.775  55.702  24.360  95.145  36.523  -39.44333      43.90134 
1 1 1 1   -8  32 o 133.087 52.038  23.721    24.239  29.308    27.722  5.5868    49.946  142.787 55.704  137.945 63.776  4.841507       84.67715 
1 1 1 1   -8  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -8  34 o 156.666 22.843  32.130    8.3856  36.652    10.094  22.063    15.063  165.648 26.105  121.624 42.108  44.02344       49.54378 
1 1 1 1   -8  35 o 185.481 22.155  45.062    9.7249  48.070    11.938  39.128    16.767  188.212 27.049  156.301 43.061  31.91162       50.85189 
1 1 1 1   -8  36 o 72.690  31.734  1.3547    10.517  0.0000    0.0000  1.3547    10.517  ?       ?       72.690  31.734  0.000000       31.73444 
1 1 1 1   -7  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -7  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -7  2  o 137.749 7.8328  22.997    2.5941  23.047    3.3201  22.918    4.1566  137.722 10.055  137.061 12.706  0.6602478      16.20321 
1 1 1 1   -7  3  o 347.830 18.328  147.078   15.336  155.420   32.162  144.622   17.448  353.552 38.290  344.514 21.078  9.037750       43.70828 
1 1 1 1   -7  4  o 360.112 28.800  159.197   24.830  0.0000    0.0000  159.197   24.830  ?       ?       360.112 28.800  0.000000       28.79995 
1 1 1 1   -7  5  o 358.414 14.645  155.763   12.645  153.792   17.722  157.807   18.049  355.335 20.748  359.941 20.860  -4.606079      29.42161 
1 1 1 1   -7  6  f 266.806 13.991  86.393    8.9808  75.388    14.809  92.795    11.295  247.609 25.119  276.199 17.022  -28.59021      30.34338 
1 1 1 1   -7  7  o 286.432 17.893  99.868    12.312  99.868    12.312  0.0000    0.0000  286.432 17.893  ?       ?       0.000000       17.89334 
1 1 1 1   -7  8  o 767.235 25.476  718.272   47.123  772.516   66.500  663.562   66.786  792.046 34.862  732.638 37.887  59.40796       51.48620 
1 1 1 1   -7  9  o 439.560 18.034  234.860   19.097  210.234   26.834  260.134   27.185  414.019 26.993  461.330 24.496  -47.31125      36.45121 
1 1 1 1   -7  10 o 440.932 26.150  238.420   27.712  0.0000    0.0000  238.420   27.712  ?       ?       440.932 26.150  0.000000       26.14969 
1 1 1 1   -7  11 o 101.168 12.174  12.570    2.9138  11.162    3.5371  15.543    5.1398  94.620  16.058  111.385 19.841  -16.76469      25.52484 
1 1 1 1   -7  12 o 388.476 16.844  183.763   15.760  191.192   28.461  180.478   18.926  392.548 30.265  384.186 20.479  8.362762       36.54296 
1 1 1 1   -7  13 o 299.310 17.977  109.423   12.930  104.927   15.928  118.109   22.142  292.037 22.772  307.846 30.179  -15.80920      37.80674 
1 1 1 1   -7  14 o 149.273 19.922  27.628    7.0005  27.628    7.0005  0.0000    0.0000  149.273 19.922  ?       ?       0.000000       19.92227 
1 1 1 1   -7  15 o 564.407 26.916  391.484   36.570  411.492   46.076  357.423   60.117  576.013 33.275  529.372 47.545  46.64099       58.03209 
1 1 1 1   -7  16 o 284.487 15.897  98.437    10.875  100.625   13.134  93.666    19.396  287.175 19.051  274.888 29.698  12.28644       35.28318 
1 1 1 1   -7  17 o 356.548 33.278  157.146   28.315  0.0000    0.0000  157.146   28.315  ?       ?       356.548 33.278  0.000000       33.27811 
1 1 1 1   -7  18 o 532.821 29.107  347.134   37.299  339.111   51.748  355.811   53.811  523.238 41.300  535.833 41.930  -12.59576      58.85446 
1 1 1 1   -7  19 o 572.034 24.126  398.210   33.243  405.187   57.893  394.778   40.605  572.343 42.194  568.381 29.694  3.962524       51.59552 
1 1 1 1   -7  20 o 648.728 49.146  524.995   76.398  524.995   76.398  0.0000    0.0000  648.728 49.146  ?       ?       0.000000       49.14562 
1 1 1 1   -7  21 o 775.422 60.238  764.644   111.884 764.644   111.884 0.0000    0.0000  775.422 60.238  ?       ?       0.000000       60.23773 
1 1 1 1   -7  22 o 285.517 17.926  99.267    12.294  106.470   20.090  94.954    15.545  293.818 28.686  278.367 23.346  15.45078       36.98539 
1 1 1 1   -7  23 o 122.400 27.498  19.027    7.9270  23.129    10.238  12.884    12.527  134.623 31.976  108.588 38.343  26.03503       49.92662 
1 1 1 1   -7  24 o 230.520 31.153  66.460    16.894  -6.0588   42.414  80.135    18.418  142.900 63.013  253.603 30.707  -110.7031      70.09703 
1 1 1 1   -7  25 o 427.405 22.070  223.554   22.695  200.943   36.063  238.382   29.204  399.874 37.804  439.713 27.650  -39.83862      46.83688 
1 1 1 1   -7  26 o 111.152 21.090  15.588    5.4525  19.064    6.5158  7.4664    9.9594  122.867 22.805  89.392  33.761  33.47521       40.74179 
1 1 1 1   -7  27 f 260.464 28.949  85.297    17.897  85.297    17.897  0.0000    0.0000  260.464 28.949  ?       ?       0.000000       28.94903 
1 1 1 1   -7  28 o 327.846 19.923  132.476   15.694  135.033   24.632  130.728   20.363  325.982 31.699  323.210 26.323  2.771881       41.20380 
1 1 1 1   -7  29 o 170.959 15.002  35.980    6.1290  36.437    7.2943  34.884    11.304  171.354 17.896  163.886 29.661  7.467239       34.64186 
1 1 1 1   -7  30 o 147.728 31.700  29.020    10.967  0.0000    0.0000  29.020    10.967  ?       ?       147.728 31.700  0.000000       31.70038 
1 1 1 1   -7  31 o 62.424  24.512  3.1384    5.3974  4.1934    6.4172  0.5876    9.9782  69.077  26.842  72.861  31.360  -3.783524      41.27942 
1 1 1 1   -7  32 o 135.269 20.890  23.460    6.6026  23.323    8.4570  23.674    10.566  132.325 27.376  130.926 33.343  1.399628       43.14185 
1 1 1 1   -7  33 o 187.501 19.087  44.592    8.5199  44.592    8.5199  0.0000    0.0000  187.501 19.087  ?       ?       0.000000       19.08722 
1 1 1 1   -7  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -7  35 o 116.976 38.376  20.747    12.513  0.0000    0.0000  20.747    12.513  ?       ?       116.976 38.376  0.000000       38.37565 
1 1 1 1   -6  0  o 314.674 25.745  121.321   19.387  121.321   19.387  0.0000    0.0000  314.674 25.745  ?       ?       0.000000       25.74454 
1 1 1 1   -6  1  o 428.681 16.902  222.980   17.459  229.969   24.696  215.998   24.684  434.300 23.643  420.722 24.407  13.57773       33.98062 
1 1 1 1   -6  2  o 434.910 19.079  229.819   19.984  170.693   32.569  265.522   25.309  371.111 36.837  466.961 22.516  -95.84991      43.17320 
1 1 1 1   -6  3  o 401.397 23.415  196.505   22.592  0.0000    0.0000  196.505   22.592  ?       ?       401.397 23.415  0.000000       23.41463 
1 1 1 1   -6  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -6  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -6  6  o 376.034 23.381  172.538   21.121  172.538   21.121  0.0000    0.0000  376.034 23.381  ?       ?       0.000000       23.38102 
1 1 1 1   -6  7  o 432.754 15.747  227.106   16.425  285.879   21.566  145.926   25.346  485.209 18.444  344.200 30.827  141.0085       35.92299 
1 1 1 1   -6  8  o 497.564 17.678  300.537   21.201  278.530   32.587  316.688   27.918  476.824 28.437  509.851 22.738  -33.02637      36.41006 
1 1 1 1   -6  9  o 443.533 17.594  238.955   18.803  244.659   31.908  235.921   23.272  446.243 29.788  439.935 21.981  6.308136       37.02030 
1 1 1 1   -6  10 o 520.644 30.086  333.296   37.655  0.0000    0.0000  333.296   37.655  ?       ?       520.644 30.086  0.000000       30.08552 
1 1 1 1   -6  11 o 370.404 18.408  167.111   16.409  170.347   26.889  165.191   20.714  371.193 30.267  367.234 23.487  3.958923       38.31099 
1 1 1 1   -6  12 o 304.821 12.592  112.760   9.2466  112.727   11.625  112.816   15.255  304.301 15.879  303.480 20.950  0.8207397      26.28805 
1 1 1 1   -6  13 o 271.901 25.609  91.481    16.613  91.481    16.613  0.0000    0.0000  271.901 25.609  ?       ?       0.000000       25.60932 
1 1 1 1   -6  14 o 680.347 29.671  572.211   48.619  525.976   77.722  601.933   62.316  637.866 50.892  693.088 37.380  -55.22174      63.14499 
1 1 1 1   -6  15 o 168.258 12.408  34.478    5.0048  36.133    6.8481  32.581    7.3326  171.669 16.735  162.540 19.047  9.129532       25.35464 
1 1 1 1   -6  16 o 291.483 21.084  103.924   14.737  0.0000    0.0000  103.924   14.737  ?       ?       291.483 21.084  0.000000       21.08379 
1 1 1 1   -6  17 o 500.446 28.560  306.838   34.362  322.523   47.817  290.089   49.414  509.882 39.144  482.097 42.903  27.78531       58.07714 
1 1 1 1   -6  18 o 203.123 18.325  50.406    8.8900  48.464    11.994  52.774    13.244  197.975 25.699  206.444 27.237  -8.469055      37.44712 
1 1 1 1   -6  19 o 831.935 32.943  846.696   66.035  790.606   114.858 874.390   80.707  791.469 60.570  842.914 39.771  -51.44501      72.46041 
1 1 1 1   -6  20 o 631.231 29.619  486.931   45.012  486.931   45.012  0.0000    0.0000  631.231 29.619  ?       ?       0.000000       29.61904 
1 1 1 1   -6  21 o 896.330 45.525  998.976   98.191  991.508   137.172 1006.82   140.618 879.798 65.041  885.652 66.245  -5.854431      92.83719 
1 1 1 1   -6  22 o 94.707  25.339  11.310    5.9070  6.2196    8.1547  16.930    8.5681  81.914  30.631  115.533 30.336  -33.61891      43.11130 
1 1 1 1   -6  23 o 384.778 37.244  184.524   34.166  0.0000    0.0000  184.524   34.166  ?       ?       384.778 37.244  0.000000       37.24426 
1 1 1 1   -6  24 o 530.794 26.958  345.798   34.432  362.984   46.777  325.472   50.869  540.395 36.060  509.078 41.756  31.31696       55.17147 
1 1 1 1   -6  25 o 492.801 26.661  298.872   31.602  301.907   40.298  294.025   50.930  492.333 34.114  480.774 44.379  11.55902       55.97562 
1 1 1 1   -6  26 o 180.514 18.423  40.128    7.9162  40.128    7.9162  0.0000    0.0000  180.514 18.423  ?       ?       0.000000       18.42257 
1 1 1 1   -6  27 o 161.945 34.672  34.203    13.147  63.143    41.873  31.038    13.847  209.747 70.251  153.469 37.660  56.27832       79.70811 
1 1 1 1   -6  28 o 243.231 21.310  73.410    12.387  73.137    15.929  73.827    19.704  240.468 27.959  238.525 35.280  1.942871       45.01495 
1 1 1 1   -6  29 o 175.201 36.087  40.995    14.756  0.0000    0.0000  40.995    14.756  ?       ?       175.201 36.087  0.000000       36.08722 
1 1 1 1   -6  30 o 221.772 19.895  61.417    10.539  58.289    13.344  66.603    17.182  213.314 26.480  225.092 32.563  -11.77768      41.97085 
1 1 1 1   -6  31 o 272.444 21.873  93.604    14.266  86.268    18.943  103.219   21.685  255.890 31.314  279.053 32.814  -23.16345      45.35807 
1 1 1 1   -6  32 o 43.030  20.369  -6.1342   5.6218  -6.1342   5.6218  0.0000    0.0000  43.030  20.369  ?       ?       0.000000       20.36885 
1 1 1 1   -6  33 o 285.219 21.051  103.796   14.393  116.797   22.283  94.489    18.854  292.707 32.057  264.915 30.007  27.79153       43.91005 
1 1 1 1   -6  34 o 146.806 21.899  28.167    7.5244  24.196    9.1495  36.463    13.226  131.983 29.461  158.643 35.427  -26.66003      46.07679 
1 1 1 1   -6  35 o 132.298 53.808  31.217    26.952  31.217    26.952  0.0000    0.0000  132.298 53.808  ?       ?       0.000000       53.80799 
1 1 1 1   -5  0  o 671.606 33.398  553.544   53.982  543.167   76.334  563.927   76.351  659.430 48.282  672.407 47.336  -12.97656      67.61532 
1 1 1 1   -5  1  o 681.472 28.746  567.494   47.187  368.279   66.628  767.972   66.839  540.990 51.640  790.668 35.103  -249.6782      62.44065 
1 1 1 1   -5  2  o 344.172 27.389  145.246   22.570  0.0000    0.0000  145.246   22.570  ?       ?       344.172 27.389  0.000000       27.38905 
1 1 1 1   -5  3  o 188.260 11.093  42.998    5.0193  44.044    8.7462  42.484    6.1291  189.586 19.381  186.882 13.679  2.703888       23.72247 
1 1 1 1   -5  4  o 786.846 30.724  757.534   58.252  738.187   82.305  776.954   82.458  771.113 44.398  791.689 43.307  -20.57562      62.02161 
1 1 1 1   -5  5  o 532.115 39.350  350.379   50.194  350.379   50.194  0.0000    0.0000  532.115 39.350  ?       ?       0.000000       39.35015 
1 1 1 1   -5  6  o 528.400 22.392  339.811   28.501  332.316   36.884  350.917   44.900  520.979 29.445  533.869 35.029  -12.89099      45.76099 
1 1 1 1   -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -5  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -5  9  o 412.393 32.869  209.779   32.454  0.0000    0.0000  209.779   32.454  ?       ?       412.393 32.869  0.000000       32.86905 
1 1 1 1   -5  10 o 421.873 19.632  216.640   19.940  220.126   24.947  210.472   33.183  424.296 24.458  412.512 33.610  11.78372       41.56707 
1 1 1 1   -5  11 o 353.521 17.614  152.105   14.986  152.501   18.725  151.401   24.996  353.162 22.072  350.041 29.863  3.120361       37.13422 
1 1 1 1   -5  12 o 414.311 33.954  213.793   33.665  213.793   33.665  0.0000    0.0000  414.311 33.954  ?       ?       0.000000       33.95392 
1 1 1 1   -5  13 o 499.138 21.012  304.594   25.264  307.430   30.054  297.761   46.644  500.165 24.968  485.471 40.156  14.69415       47.28582 
1 1 1 1   -5  14 o 486.793 19.419  289.250   22.776  290.726   29.445  287.053   35.934  486.215 25.170  480.797 31.125  5.417877       40.02875 
1 1 1 1   -5  15 o 227.911 21.240  63.880    11.552  0.0000    0.0000  63.880    11.552  ?       ?       227.911 21.240  0.000000       21.24013 
1 1 1 1   -5  16 o 151.732 18.877  28.396    6.7658  24.529    13.475  29.700    7.8234  138.602 38.763  154.753 21.522  -16.15041      44.33637 
1 1 1 1   -5  17 o 172.928 14.017  36.436    5.8020  31.904    10.112  38.660    7.0841  159.564 27.225  177.831 16.696  -18.26660      31.93699 
1 1 1 1   -5  18 o 52.873  21.222  1.5726    4.1311  3.4501    4.9140  -2.9522   7.6288  62.786  23.714  59.318  26.410  3.468319       35.49438 
1 1 1 1   -5  19 o 445.651 37.652  245.107   40.132  245.107   40.132  0.0000    0.0000  445.651 37.652  ?       ?       0.000000       37.65211 
1 1 1 1   -5  20 o 455.364 23.472  252.587   25.717  259.408   32.780  241.668   41.474  460.262 29.658  441.783 39.295  18.47916       49.23111 
1 1 1 1   -5  21 o 301.123 18.344  110.357   13.272  102.819   22.302  114.491   16.515  288.015 32.649  306.112 22.505  -18.09659      39.65392 
1 1 1 1   -5  22 o 336.915 24.218  138.955   19.567  0.0000    0.0000  138.955   19.567  ?       ?       336.915 24.218  0.000000       24.21808 
1 1 1 1   -5  23 o 89.246  22.776  10.071    4.9231  11.175    5.6043  6.3429    10.303  93.999  24.463  88.230  34.086  5.768890       41.95580 
1 1 1 1   -5  24 o 223.890 19.529  61.425    10.450  65.312    13.431  55.461    16.636  229.954 24.574  209.416 34.074  20.53831       42.01121 
1 1 1 1   -5  25 o 906.659 61.292  1086.65   133.374 1086.65   133.374 0.0000    0.0000  906.659 61.292  ?       ?       0.000000       61.29219 
1 1 1 1   -5  26 o 269.499 21.196  89.412    13.680  89.348    18.251  89.495    20.667  267.257 28.737  266.076 32.872  1.181763       43.66179 
1 1 1 1   -5  27 o 435.404 29.087  237.201   30.400  271.241   42.360  201.050   43.653  459.799 38.513  389.584 47.385  70.21503       61.06252 
1 1 1 1   -5  28 o 332.331 39.943  144.938   31.406  0.0000    0.0000  144.938   31.406  ?       ?       332.331 39.943  0.000000       39.94332 
1 1 1 1   -5  29 o 265.440 18.151  87.093    11.562  80.687    18.015  91.580    15.077  250.219 30.448  270.196 23.341  -19.97690      38.36473 
1 1 1 1   -5  30 o 125.129 20.451  19.913    5.9648  21.729    7.8703  17.462    9.1429  129.016 26.164  114.385 31.907  14.63099       41.26303 
1 1 1 1   -5  31 o 222.598 27.275  64.321    14.352  64.321    14.352  0.0000    0.0000  222.598 27.275  ?       ?       0.000000       27.27509 
1 1 1 1   -5  32 o 89.365  24.216  10.562    5.3537  8.8981    6.1950  15.470    10.640  83.294  26.981  106.945 35.402  -23.65109      44.51112 
1 1 1 1   -5  33 o 61.419  23.244  3.7800    4.7265  3.0163    5.4367  6.1436    9.5646  61.411  24.447  81.098  32.379  -19.68710      40.57197 
1 1 1 1   -5  34 o 99.576  32.134  13.815    8.7929  0.0000    0.0000  13.815    8.7929  ?       ?       99.576  32.134  0.000000       32.13447 
1 1 1 1   -5  35 o 104.417 23.561  14.784    5.7978  16.815    6.8336  9.5664    10.953  110.341 26.070  89.468  34.982  20.87357       43.62770 
1 1 1 1   -4  0  o 328.154 11.519  130.370   9.1115  96.863    12.823  164.534   12.949  281.997 18.946  368.403 14.588  -86.40622      23.91091 
1 1 1 1   -4  1  o 620.059 34.492  472.575   51.430  0.0000    0.0000  472.575   51.430  ?       ?       620.059 34.492  0.000000       34.49202 
1 1 1 1   -4  2  o 597.476 29.987  436.947   43.116  448.773   60.939  425.094   61.012  601.498 42.233  584.854 43.523  16.64441       60.64516 
1 1 1 1   -4  3  o 733.090 31.884  658.402   56.295  664.105   71.933  649.389   90.430  732.850 40.818  719.141 52.446  13.70850       66.45862 
1 1 1 1   -4  4  o 433.012 17.654  227.615   18.417  216.992   26.001  238.311   26.090  421.434 25.677  441.944 24.549  -20.50992      35.52438 
1 1 1 1   -4  5  o 392.891 23.807  188.369   22.475  188.369   22.475  0.0000    0.0000  392.891 23.807  ?       ?       0.000000       23.80664 
1 1 1 1   -4  6  o 401.133 16.835  195.285   16.267  262.974   23.046  128.065   22.966  465.028 20.578  322.540 29.830  142.4885       36.23964 
1 1 1 1   -4  7  o 407.832 17.086  201.884   16.786  197.890   19.884  211.791   31.315  403.283 20.490  415.067 31.485  -11.78406      37.56513 
1 1 1 1   -4  8  o 539.561 39.499  360.395   51.096  0.0000    0.0000  360.395   51.096  ?       ?       539.561 39.499  0.000000       39.49870 
1 1 1 1   -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -4  11 o 384.524 31.194  182.785   28.710  182.785   28.710  0.0000    0.0000  384.524 31.194  ?       ?       0.000000       31.19387 
1 1 1 1   -4  12 o 108.512 15.305  14.564    3.8982  18.478    5.5321  10.703    5.4939  121.742 19.479  91.942  24.363  29.79995       31.19276 
1 1 1 1   -4  13 o 343.082 17.789  143.587   14.684  142.620   18.301  145.337   24.604  340.891 22.360  341.886 30.116  -0.9951172     37.50932 
1 1 1 1   -4  14 o 733.134 30.484  665.271   53.838  677.417   75.746  652.870   76.537  730.870 43.119  716.372 44.474  14.49805       61.94482 
1 1 1 1   -4  15 o 538.084 31.557  358.546   40.815  0.0000    0.0000  358.546   40.815  ?       ?       538.084 31.557  0.000000       31.55722 
1 1 1 1   -4  16 o 322.462 19.343  126.813   14.990  146.002   22.988  112.620   19.771  344.281 27.896  302.210 27.395  42.07117       39.09858 
1 1 1 1   -4  17 o 443.432 21.255  239.403   22.689  210.051   34.642  261.452   30.024  412.165 35.148  462.263 27.021  -50.09732      44.33446 
1 1 1 1   -4  18 o 623.663 38.159  479.153   57.179  479.153   57.179  0.0000    0.0000  623.663 38.159  ?       ?       0.000000       38.15869 
1 1 1 1   -4  19 o 311.725 21.572  118.450   16.135  121.525   22.039  114.898   23.685  314.485 29.367  305.065 32.667  9.420135       43.92689 
1 1 1 1   -4  20 o 224.996 16.205  61.616    8.7435  72.292    14.332  55.286    11.035  242.585 24.820  212.301 21.841  30.28375       33.06205 
1 1 1 1   -4  21 o 640.359 53.521  517.830   81.987  0.0000    0.0000  517.830   81.987  ?       ?       640.359 53.521  0.000000       53.52114 
1 1 1 1   -4  22 o 107.814 33.088  14.302    9.4349  18.553    36.272  13.994    9.7712  157.591 63.010  107.286 33.793  50.30518       71.49953 
1 1 1 1   -4  23 o 512.267 29.739  322.793   36.621  320.195   47.086  326.770   58.261  506.917 38.769  507.935 48.083  -1.018433      61.76552 
1 1 1 1   -4  24 o 384.417 30.751  182.978   28.301  182.978   28.301  0.0000    0.0000  384.417 30.751  ?       ?       0.000000       30.75051 
1 1 1 1   -4  25 f 170.187 18.875  35.702    7.6252  31.679    9.5522  42.767    12.660  158.716 25.815  184.043 29.487  -25.32669      39.19108 
1 1 1 1   -4  26 f 189.290 19.086  44.191    8.6030  41.809    10.888  48.149    14.036  182.568 25.389  194.548 30.917  -11.98003      40.00523 
1 1 1 1   -4  27 o 294.489 34.296  110.868   23.928  0.0000    0.0000  110.868   23.928  ?       ?       294.489 34.296  0.000000       34.29639 
1 1 1 1   -4  28 o 164.556 16.428  33.443    6.4395  30.001    8.7643  37.481    9.4930  153.645 24.446  172.421 23.409  -18.77686      33.84641 
1 1 1 1   -4  29 o 337.068 23.172  142.324   18.742  163.371   27.355  123.703   25.729  355.399 32.231  306.849 35.379  48.54993       47.85929 
1 1 1 1   -4  30 o 134.552 24.982  23.490    7.8164  23.490    7.8164  0.0000    0.0000  134.552 24.982  ?       ?       0.000000       24.98175 
1 1 1 1   -4  31 o 80.734  23.770  8.4323    4.9440  6.2001    5.6904  15.307    9.9862  73.203  25.843  107.018 34.218  -33.81461      42.88036 
1 1 1 1   -4  32 o 108.901 15.600  14.959    3.9844  17.590    4.8591  9.5607    6.9608  117.602 17.660  86.267  28.637  31.33475       33.64408 
1 1 1 1   -4  33 o 262.533 32.236  94.854    20.004  0.0000    0.0000  94.854    20.004  ?       ?       262.533 32.236  0.000000       32.23643 
1 1 1 1   -4  34 o 109.839 33.237  17.402    9.5647  96.171    33.362  10.347    9.9838  223.817 60.366  90.572  33.888  133.2452       69.22790 
1 1 1 1   -4  35 o 178.273 19.751  41.129    8.3582  38.040    10.635  46.118    13.517  166.445 27.420  179.560 32.372  -13.11557      42.42408 
1 1 1 1   -3  0  o 453.418 33.850  253.156   36.786  0.0000    0.0000  253.156   36.786  ?       ?       453.418 33.850  0.000000       33.84956 
1 1 1 1   -3  1  o 158.838 10.094  30.618    3.8507  29.147    4.6006  34.059    7.0372  154.740 12.419  166.705 17.758  -11.96469      21.67006 
1 1 1 1   -3  2  o 96.800  7.1161  11.379    1.6514  11.395    1.8350  11.314    3.7877  96.797  7.9215  95.199  17.109  1.597366       18.85378 
1 1 1 1   -3  3  o 479.964 21.463  280.277   24.807  276.441   40.408  282.597   31.426  473.424 35.615  480.818 27.183  -7.393921      44.80383 
1 1 1 1   -3  4  o 274.758 16.949  91.809    11.188  91.809    11.188  0.0000    0.0000  274.758 16.949  ?       ?       0.000000       16.94854 
1 1 1 1   -3  5  o 718.248 29.058  630.516   50.284  865.216   89.455  522.104   60.798  834.883 44.542  650.238 38.907  184.6456       59.14200 
1 1 1 1   -3  6  o 864.762 37.902  921.143   78.938  915.647   100.875 929.825   126.786 856.466 48.990  854.839 61.852  1.626770       78.90344 
1 1 1 1   -3  7  o 445.049 20.655  240.924   22.132  0.0000    0.0000  240.924   22.132  ?       ?       445.049 20.655  0.000000       20.65494 
1 1 1 1   -3  8  o 943.161 41.483  1099.77   94.226  1088.72   150.637 1106.86   120.769 920.144 68.297  938.919 53.500  -18.77429      86.75681 
1 1 1 1   -3  9  o 128.501 12.333  20.158    3.7790  18.887    5.6174  21.208    5.1076  123.271 19.525  131.282 16.477  -8.010674      25.54851 
1 1 1 1   -3  10 o 406.846 25.838  202.696   25.247  200.912   31.659  205.813   41.846  403.299 32.798  404.803 43.500  -1.504547      54.47895 
1 1 1 1   -3  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -3  13 o 480.343 23.053  282.878   26.656  312.207   43.276  264.948   33.837  499.213 36.152  462.163 30.497  37.04993       47.29713 
1 1 1 1   -3  14 o 434.111 26.479  232.326   27.619  0.0000    0.0000  232.326   27.619  ?       ?       434.111 26.479  0.000000       26.47897 
1 1 1 1   -3  15 o 328.971 16.599  131.757   13.141  136.464   16.002  122.012   23.026  334.192 19.924  313.243 30.847  20.94931       36.72249 
1 1 1 1   -3  16 o 195.588 15.006  46.627    7.0316  43.828    9.1519  50.659    10.986  188.795 20.403  202.701 22.846  -13.90561      30.63030 
1 1 1 1   -3  17 o 483.225 40.458  289.932   46.766  289.932   46.766  0.0000    0.0000  483.225 40.458  ?       ?       0.000000       40.45817 
1 1 1 1   -3  18 o 610.390 33.972  456.947   49.865  415.091   69.581  501.140   71.497  576.145 50.535  634.863 46.980  -58.71759      68.99956 
1 1 1 1   -3  19 o 192.208 15.737  45.015    7.2386  44.580    9.2041  45.719    11.720  190.678 20.306  192.208 25.916  -1.530441      32.92334 
1 1 1 1   -3  20 o 316.362 31.940  123.535   24.061  0.0000    0.0000  123.535   24.061  ?       ?       316.362 31.940  0.000000       31.93984 
1 1 1 1   -3  21 o 52.501  20.607  1.9330    3.8132  -1.6381   4.3571  13.616    7.8812  45.003  20.002  104.287 29.810  -59.28471      35.89927 
1 1 1 1   -3  22 o 120.164 19.351  17.971    5.4233  13.128    6.5483  28.548    9.6773  101.830 26.414  150.570 27.640  -48.74043      38.23198 
1 1 1 1   -3  23 o 591.055 29.675  429.573   42.209  439.511   54.505  414.685   66.714  594.337 38.188  571.894 48.785  22.44275       61.95394 
1 1 1 1   -3  24 o 189.238 24.473  44.489    10.920  44.489    10.920  0.0000    0.0000  189.238 24.473  ?       ?       0.000000       24.47348 
1 1 1 1   -3  25 o 587.698 30.597  428.634   43.262  449.374   68.058  414.571   56.042  590.134 48.188  571.893 40.859  18.24097       63.17902 
1 1 1 1   -3  26 o 275.515 32.374  96.091    21.123  0.0000    0.0000  96.091    21.123  ?       ?       275.515 32.374  0.000000       32.37362 
1 1 1 1   -3  27 o 403.784 21.919  201.389   21.287  202.684   35.285  200.647   26.692  396.760 37.273  400.300 27.792  -3.540314      46.49387 
1 1 1 1   -3  28 o 196.037 20.017  47.841    9.3407  55.717    12.227  36.803    14.475  210.194 24.557  165.743 37.101  44.45107       44.49202 
1 1 1 1   -3  29 o 172.602 19.228  37.246    7.8765  37.906    9.6780  35.953    13.555  172.587 23.865  163.366 35.394  9.221466       42.68791 
1 1 1 1   -3  30 o 201.804 23.446  51.843    11.211  51.639    11.942  53.361    32.538  200.611 25.212  181.421 61.922  19.18939       66.85789 
1 1 1 1   -3  31 o 57.462  20.948  3.4848    3.7721  3.9298    4.5517  2.5092    6.7399  61.840  22.931  65.318  26.778  -3.477425      35.25464 
1 1 1 1   -3  32 o 189.805 26.920  47.723    11.990  0.0000    0.0000  47.723    11.990  ?       ?       189.805 26.920  0.000000       26.92016 
1 1 1 1   -3  33 o 59.975  20.807  4.2440    3.6788  6.2351    4.5791  0.6197    6.1779  70.327  23.222  57.865  24.787  12.46189       33.96564 
1 1 1 1   -3  34 o 148.339 17.707  28.152    6.2161  32.666    8.2401  22.189    9.4695  157.492 22.294  124.313 31.515  33.17923       38.60313 
1 1 1 1   -2  0  o 574.336 19.200  400.514   26.584  384.075   37.590  416.963   37.602  560.603 27.861  584.449 26.720  -23.84619      38.60317 
1 1 1 1   -2  1  o 607.257 30.404  451.523   44.432  441.310   62.829  461.741   62.845  595.757 43.993  609.867 42.958  -14.10938      61.48791 
1 1 1 1   -2  2  o 525.241 26.738  336.930   33.794  325.620   47.771  348.259   47.812  513.022 38.859  531.073 37.533  -18.05121      54.02550 
1 1 1 1   -2  3  o 264.126 23.030  85.417    14.539  85.417    14.539  0.0000    0.0000  264.126 23.030  ?       ?       0.000000       23.03030 
1 1 1 1   -2  4  o 307.991 17.163  115.293   12.712  177.740   21.309  80.797    15.838  381.702 23.234  256.329 25.950  125.3734       34.83165 
1 1 1 1   -2  5  o 437.873 20.220  233.156   21.318  224.696   26.796  247.742   35.185  428.803 26.006  448.794 32.698  -19.99091      41.77899 
1 1 1 1   -2  6  o 374.319 29.871  172.135   26.771  0.0000    0.0000  172.135   26.771  ?       ?       374.319 29.871  0.000000       29.87131 
1 1 1 1   -2  7  o 760.199 31.753  707.904   58.148  796.054   103.368 667.095   70.332  795.448 54.149  734.871 39.791  60.57782       67.19679 
1 1 1 1   -2  8  o 719.950 35.234  637.219   61.055  620.284   85.884  654.522   86.811  703.427 50.917  723.121 50.035  -19.69446      71.38659 
1 1 1 1   -2  9  o 900.042 39.946  1001.90   86.582  981.681   110.336 1034.31   139.680 883.623 51.951  897.184 64.926  -13.56110      83.15221 
1 1 1 1   -2  10 o 430.515 29.016  227.737   29.982  227.737   29.982  0.0000    0.0000  430.515 29.016  ?       ?       0.000000       29.01601 
1 1 1 1   -2  11 o 320.067 16.024  124.568   12.343  117.998   20.633  128.229   15.403  309.174 27.943  324.139 19.777  -14.96509      34.23381 
1 1 1 1   -2  12 o 519.145 24.643  330.594   30.798  354.638   49.605  315.513   39.287  531.546 38.925  504.201 32.447  27.34457       50.67456 
1 1 1 1   -2  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -2  14 o 186.384 12.585  42.288    5.6298  49.339    10.012  39.028    6.8080  200.011 21.050  178.549 15.962  21.46210       26.41753 
1 1 1 1   -2  15 o 336.873 19.064  138.459   15.441  143.206   19.662  130.822   24.941  341.572 23.996  324.192 32.296  17.37915       40.23457 
1 1 1 1   -2  16 o 647.808 49.541  529.267   76.892  529.267   76.892  0.0000    0.0000  647.808 49.541  ?       ?       0.000000       49.54088 
1 1 1 1   -2  17 o 22.362  10.531  -1.6350   1.4678  -1.6559   1.6604  -1.5606   3.1396  24.340  11.379  37.202  16.724  -12.86264      20.22824 
1 1 1 1   -2  18 o 421.910 24.847  217.076   25.196  214.141   35.139  220.182   36.149  416.911 35.241  422.665 35.761  -5.754333      50.20737 
1 1 1 1   -2  19 o 309.521 28.911  117.722   21.354  0.0000    0.0000  117.722   21.354  ?       ?       309.521 28.911  0.000000       28.91093 
1 1 1 1   -2  20 o 566.486 36.308  395.499   49.394  0.0000    0.0000  395.499   49.394  ?       ?       566.486 36.308  0.000000       36.30765 
1 1 1 1   -2  21 o 929.829 49.114  1083.85   109.862 1013.74   155.092 1154.46   155.647 879.094 73.755  943.210 68.826  -64.11554      100.8803 
1 1 1 1   -2  22 o 381.135 24.384  177.796   22.319  165.162   30.939  191.504   32.228  364.423 35.620  393.045 34.306  -28.62204      49.45428 
1 1 1 1   -2  23 o 714.893 66.648  674.029   113.704 674.029   113.704 0.0000    0.0000  714.893 66.648  ?       ?       0.000000       66.64802 
1 1 1 1   -2  24 o 262.292 20.468  84.347    12.858  98.165    18.398  71.153    17.978  281.463 27.423  237.969 32.112  43.49391       42.22754 
1 1 1 1   -2  25 o 182.523 19.104  41.075    8.2938  37.266    10.366  47.851    13.826  172.262 25.711  194.320 30.472  -22.05859      39.87026 
1 1 1 1   -2  26 f 65.306  29.118  -3.2487   9.3086  0.0000    0.0000  -3.2487   9.3086  ?       ?       65.306  29.118  0.000000       29.11830 
1 1 1 1   -2  27 o 160.230 16.687  31.710    6.3605  33.901    8.6948  29.188    9.3290  164.275 22.515  151.071 26.547  13.20387       34.80887 
1 1 1 1   -2  28 o 130.770 18.383  21.428    5.6438  24.058    6.7958  15.582    10.131  137.971 21.069  109.743 34.389  28.22739       40.32976 
1 1 1 1   -2  29 o 36.538  17.001  -3.1992   3.6366  -3.1992   3.6366  0.0000    0.0000  36.538  17.001  ?       ?       0.000000       17.00089 
1 1 1 1   -2  30 o 164.796 17.381  33.938    6.8110  32.750    9.0368  35.502    10.363  159.361 24.252  164.874 26.967  -5.513077      36.26826 
1 1 1 1   -2  31 o 262.912 26.550  89.982    16.621  0.0000    0.0000  89.982    16.621  ?       ?       262.912 26.550  0.000000       26.54956 
1 1 1 1   -2  32 o 166.667 17.321  35.058    6.8681  40.553    9.5325  29.127    9.9040  176.672 22.886  146.160 29.091  30.51158       37.01410 
1 1 1 1   -2  33 f 75.807  21.317  7.5871    4.0636  7.3937    5.0178  7.9555    6.9266  75.500  24.267  80.066  28.488  -4.565788      37.42294 
1 1 1 1   -2  34 o 201.340 25.081  54.245    11.928  54.245    11.928  0.0000    0.0000  201.340 25.081  ?       ?       0.000000       25.08055 
1 1 1 1   -1  0  o 1513.74 66.752  2929.57   243.347 2787.04   312.924 3147.65   387.068 1443.60 90.238  1504.83 107.245 -61.22583      140.1579 
1 1 1 1   -1  1  o 1421.72 71.322  2605.18   244.020 2947.05   345.108 2263.35   345.086 1472.50 97.629  1264.26 114.294 208.2351       150.3146 
1 1 1 1   -1  2  o 320.735 25.866  126.039   19.859  126.039   19.859  0.0000    0.0000  320.735 25.866  ?       ?       0.000000       25.86606 
1 1 1 1   -1  3  o 244.305 15.042  72.529    8.8289  88.746    12.418  55.950    12.555  269.831 19.187  213.030 24.880  56.80072       31.41920 
1 1 1 1   -1  4  o 379.114 20.398  174.925   18.601  173.551   26.159  176.329   26.455  376.047 29.039  379.043 29.133  -2.995026      41.13334 
1 1 1 1   -1  5  o 693.746 51.202  603.574   85.152  0.0000    0.0000  603.574   85.152  ?       ?       693.746 51.202  0.000000       51.20159 
1 1 1 1   -1  6  o 161.257 13.705  31.691    5.2850  32.844    7.3353  30.447    7.6212  163.495 18.933  157.069 20.594  6.425491       27.97448 
1 1 1 1   -1  7  f 783.526 40.957  759.119   77.207  759.440   108.710 758.792   109.671 774.195 58.597  773.502 59.178  0.6930542      83.28037 
1 1 1 1   -1  8  o 756.295 38.524  705.707   70.108  715.154   98.711  696.090   99.591  753.224 54.654  742.301 55.985  10.92346       78.23962 
1 1 1 1   -1  9  o 836.336 60.602  893.464   121.533 893.464   121.533 0.0000    0.0000  836.336 60.602  ?       ?       0.000000       60.60215 
1 1 1 1   -1  10 o 329.540 17.898  132.173   14.186  120.018   17.573  154.906   24.034  313.036 23.423  354.782 28.294  -41.74634      36.73132 
1 1 1 1   -1  11 o 838.119 43.103  881.314   86.922  833.678   122.501 929.618   123.357 797.044 64.204  845.256 60.857  -48.21228      88.46338 
1 1 1 1   -1  12 o 287.138 27.207  102.171   18.635  0.0000    0.0000  102.171   18.635  ?       ?       287.138 27.207  0.000000       27.20693 
1 1 1 1   -1  13 o 540.797 28.202  361.287   36.694  344.067   51.684  378.788   52.104  520.895 41.440  547.761 39.669  -26.86639      57.36615 
1 1 1 1   -1  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   -1  15 o 154.348 20.633  29.495    7.4961  29.495    7.4961  0.0000    0.0000  154.348 20.633  ?       ?       0.000000       20.63286 
1 1 1 1   -1  16 o 354.944 32.362  155.634   27.427  155.634   27.427  0.0000    0.0000  354.944 32.362  ?       ?       0.000000       32.36177 
1 1 1 1   -1  17 o 494.806 27.996  299.215   33.307  257.639   47.145  340.644   47.062  454.995 43.445  525.636 37.328  -70.64133      57.27904 
1 1 1 1   -1  18 o 707.901 34.120  613.927   58.141  592.559   94.022  627.158   73.983  686.388 57.260  712.375 43.220  -25.98627      71.74031 
1 1 1 1   -1  19 o 171.569 25.025  36.529    10.061  0.0000    0.0000  36.529    10.061  ?       ?       171.569 25.025  0.000000       25.02549 
1 1 1 1   -1  20 o 329.988 20.537  132.704   16.280  124.440   21.575  143.632   24.810  318.109 28.391  341.500 30.410  -23.39130      41.60353 
1 1 1 1   -1  21 o 266.016 18.642  86.295    11.897  85.204    16.750  87.405    16.900  262.912 26.762  266.343 26.639  -3.431427      37.76053 
1 1 1 1   -1  22 o 192.225 24.376  45.764    11.059  45.764    11.059  0.0000    0.0000  192.225 24.376  ?       ?       0.000000       24.37636 
1 1 1 1   -1  23 f 242.659 19.495  72.082    11.325  70.929    15.387  73.446    16.728  239.145 27.130  242.928 29.101  -3.782349      39.78578 
1 1 1 1   -1  24 f 298.961 18.197  109.184   13.072  102.004   20.434  114.157   17.007  285.989 30.043  304.587 23.305  -18.59766      38.02261 
1 1 1 1   -1  25 o 226.969 21.727  63.676    11.760  0.0000    0.0000  63.676    11.760  ?       ?       226.969 21.727  0.000000       21.72687 
1 1 1 1   -1  26 o 268.961 17.585  88.758    11.356  86.928    17.105  90.201    15.186  263.195 27.315  269.434 23.583  -6.239563      36.08720 
1 1 1 1   -1  27 o 254.393 18.129  79.777    11.061  86.911    17.520  75.048    14.264  261.892 28.151  244.614 24.481  17.27780       37.30720 
1 1 1 1   -1  28 o 188.476 24.459  45.112    10.867  45.112    10.867  0.0000    0.0000  188.476 24.459  ?       ?       0.000000       24.45893 
1 1 1 1   -1  29 o 64.988  21.101  5.1312    3.7880  5.1530    4.4584  5.0747    7.1829  66.635  22.916  74.050  28.500  -7.415070      36.56999 
1 1 1 1   -1  30 o 157.494 15.324  30.829    5.7531  34.885    8.4660  27.349    7.8420  165.365 21.731  145.616 23.075  19.74832       31.69735 
1 1 1 1   -1  31 o 301.131 27.779  119.193   19.968  0.0000    0.0000  119.193   19.968  ?       ?       301.131 27.779  0.000000       27.77894 
1 1 1 1   -1  32 f 199.295 18.085  50.249    8.6071  63.184    12.369  38.107    11.984  220.269 23.629  166.146 31.018  54.12242       38.99286 
1 1 1 1   -1  33 o 173.039 15.840  37.738    6.5441  39.502    9.9201  36.379    8.7076  172.244 24.550  166.589 22.203  5.654800       33.10072 
1 1 1 1   -1  34 o 148.274 17.449  28.114    6.1266  30.124    8.3380  25.754    9.0323  150.155 23.793  135.886 28.447  14.26895       37.08509 
1 1 1 1   0   0  o ?       ?       -0.5549   0.0620  -0.9103   0.1313  -0.4528   0.0703  ?       ?       ?       ?       0.000000       ?        
1 1 1 1   0   1  o 162.393 17.535  32.327    6.7658  32.327    6.7658  0.0000    0.0000  162.393 17.535  ?       ?       0.000000       17.53509 
1 1 1 1   0   2  f 694.278 34.467  592.163   57.592  909.318   81.449  275.044   81.445  858.513 39.402  455.455 76.798  403.0580       86.31586 
1 1 1 1   0   3  f 275.958 16.667  92.588    11.052  94.225    15.476  90.883    15.790  277.458 23.319  272.300 24.273  5.157654       33.65895 
1 1 1 1   0   4  o 334.907 28.280  137.734   22.653  0.0000    0.0000  137.734   22.653  ?       ?       334.907 28.280  0.000000       28.28048 
1 1 1 1   0   5  o 656.925 50.339  540.826   79.229  0.0000    0.0000  540.826   79.229  ?       ?       656.925 50.339  0.000000       50.33935 
1 1 1 1   0   6  o 284.274 18.101  98.355    12.358  93.668    17.200  103.356   17.768  276.146 26.109  290.282 25.616  -14.13571      36.57689 
1 1 1 1   0   7  o 574.978 29.551  404.619   40.883  388.445   57.553  421.093   58.084  559.083 42.969  582.754 41.558  -23.67126      59.77758 
1 1 1 1   0   8  o 661.048 50.070  548.356   79.315  548.356   79.315  0.0000    0.0000  661.048 50.070  ?       ?       0.000000       50.07050 
1 1 1 1   0   9  o 59.892  14.654  4.5175    2.1013  4.0541    2.1557  13.351    9.4129  56.903  15.344  104.977 33.181  -48.07487      36.55710 
1 1 1 1   0   10 o 520.165 28.849  332.420   36.086  315.151   51.009  349.721   51.058  501.315 42.548  529.273 40.260  -27.95749      58.57617 
1 1 1 1   0   11 o 478.269 50.474  293.871   57.402  0.0000    0.0000  293.871   57.402  ?       ?       478.269 50.474  0.000000       50.47354 
1 1 1 1   0   12 o 293.728 18.456  105.435   13.022  105.917   18.498  104.961   18.334  292.531 26.479  291.229 26.361  1.302002       37.36357 
1 1 1 1   0   13 o 524.481 28.095  339.572   35.445  331.477   50.522  347.419   49.742  511.716 41.244  524.915 39.542  -13.19971      57.13683 
1 1 1 1   0   14 o 288.292 19.186  101.572   13.277  97.321    18.949  105.671   18.609  280.113 28.414  292.448 26.650  -12.33447      38.95559 
1 1 1 1   0   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   0   16 o 111.212 13.669  15.191    3.5930  18.271    4.7526  11.081    5.4889  121.697 16.609  93.696  24.122  28.00169       29.28718 
1 1 1 1   0   17 o 386.437 23.496  182.027   21.817  164.537   31.411  198.329   30.325  364.848 36.135  401.933 31.503  -37.08417      47.93917 
1 1 1 1   0   18 o 349.798 29.595  150.157   24.758  0.0000    0.0000  150.157   24.758  ?       ?       349.798 29.595  0.000000       29.59478 
1 1 1 1   0   19 o 428.537 25.198  224.180   25.954  206.744   37.513  240.189   35.946  408.398 38.501  441.666 33.972  -33.26849      51.34649 
1 1 1 1   0   20 o 540.758 29.054  358.266   37.792  336.620   54.651  378.104   52.317  519.173 44.016  552.178 39.506  -33.00500      59.14524 
1 1 1 1   0   21 o 860.704 60.585  951.162   125.088 951.162   125.088 0.0000    0.0000  860.704 60.585  ?       ?       0.000000       60.58481 
1 1 1 1   0   22 o 335.389 21.556  137.504   17.362  139.343   25.183  135.838   23.969  335.295 31.478  331.334 30.299  3.961029       43.69052 
1 1 1 1   0   23 o 232.406 17.960  66.047    9.9988  68.981    14.424  63.332    13.873  235.996 25.732  225.976 25.897  10.01958       36.50743 
1 1 1 1   0   24 o 466.400 36.642  273.866   40.928  0.0000    0.0000  273.866   40.928  ?       ?       466.400 36.642  0.000000       36.64197 
1 1 1 1   0   25 o 105.291 15.724  13.787    3.8748  18.480    5.0568  7.1141    6.0305  121.832 17.710  78.500  26.660  43.33241       32.00666 
1 1 1 1   0   26 o 256.282 15.929  80.456    9.8067  83.964    16.582  78.569    12.161  258.418 26.976  252.150 20.145  6.267166       33.66781 
1 1 1 1   0   27 o 184.140 25.206  43.041    10.912  43.041    10.912  0.0000    0.0000  184.140 25.206  ?       ?       0.000000       25.20627 
1 1 1 1   0   28 o 334.681 22.033  140.073   17.704  146.015   26.308  135.156   23.934  334.741 32.982  323.308 31.044  11.43271       45.29396 
1 1 1 1   0   29 o 211.925 18.020  55.966    9.1324  59.023    13.276  53.220    12.583  214.075 26.234  203.129 26.272  10.94655       37.12777 
1 1 1 1   0   30 o 81.526  27.294  8.2986    6.3206  0.0000    0.0000  8.2986    6.3206  ?       ?       81.526  27.294  0.000000       27.29353 
1 1 1 1   0   31 o 124.976 17.755  19.876    5.2065  24.306    7.0821  14.666    7.6806  136.622 22.235  103.549 29.373  33.07376       36.83958 
1 1 1 1   0   32 o 67.744  20.914  5.8993    3.7626  5.0277    4.8199  7.2591    6.0202  66.050  23.734  76.478  26.613  -10.42789      35.65882 
1 1 1 1   0   33 o 100.863 23.704  13.779    5.6738  13.779    5.6738  0.0000    0.0000  100.863 23.704  ?       ?       0.000000       23.70398 
1 1 1 1   1   0  o 1479.80 105.696 3033.24   375.121 3033.24   375.121 0.0000    0.0000  1479.80 105.696 ?       ?       0.000000       105.6957 
1 1 1 1   1   1  o 228.195 16.439  63.401    8.9959  97.814    13.977  39.067    11.754  283.151 20.588  176.811 28.504  106.3396       35.16155 
1 1 1 1   1   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   1   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   1   4  o 630.935 44.083  494.800   66.727  0.0000    0.0000  494.800   66.727  ?       ?       630.935 44.083  0.000000       44.08334 
1 1 1 1   1   5  o 253.999 15.732  78.424    9.6000  76.349    13.852  80.341    13.317  249.563 23.258  256.301 21.726  -6.738297      31.82691 
1 1 1 1   1   6  f 1056.81 63.542  1422.91   161.372 1288.37   285.993 1485.75   195.459 931.958 130.697 1067.75 76.327  -135.7951      151.3526 
1 1 1 1   1   7  o 765.549 59.677  744.204   109.425 744.204   109.425 0.0000    0.0000  765.549 59.677  ?       ?       0.000000       59.67680 
1 1 1 1   1   8  o 638.133 44.123  507.538   67.558  444.839   123.870 534.086   80.601  567.447 93.685  650.919 51.715  -83.47223      107.0111 
1 1 1 1   1   9  o 662.582 34.983  541.989   55.762  513.907   79.856  568.713   77.899  636.415 52.439  672.094 48.332  -35.67822      71.31481 
1 1 1 1   1   10 o 327.553 29.244  132.658   22.883  0.0000    0.0000  132.658   22.883  ?       ?       327.553 29.244  0.000000       29.24394 
1 1 1 1   1   11 o 156.680 12.867  29.949    4.8242  30.218    7.0719  29.715    6.5977  156.401 19.127  155.291 17.927  1.110611       26.21441 
1 1 1 1   1   12 o 294.921 18.861  106.379   13.359  111.854   19.647  101.670   18.219  300.330 27.398  286.430 26.653  13.90039       38.22321 
1 1 1 1   1   13 o 373.670 21.577  170.985   19.382  153.147   28.482  186.370   26.451  349.788 34.163  388.193 28.421  -38.40536      44.43918 
1 1 1 1   1   14 o 169.802 19.583  35.521    7.8809  35.521    7.8809  0.0000    0.0000  169.802 19.583  ?       ?       0.000000       19.58256 
1 1 1 1   1   15 o 198.109 14.956  47.802    7.1002  52.238    10.406  43.938    9.7118  206.271 21.198  188.911 21.687  17.35976       30.32663 
1 1 1 1   1   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   1   17 o 177.307 19.393  38.553    8.1663  0.0000    0.0000  38.553    8.1663  ?       ?       177.307 19.393  0.000000       19.39328 
1 1 1 1   1   18 o 362.710 20.564  160.085   17.934  144.385   26.820  172.781   24.118  342.212 32.867  375.858 26.754  -33.64624      42.37938 
1 1 1 1   1   19 o 91.488  14.309  10.372    3.0570  13.714    4.1353  6.3456    4.5394  105.087 16.870  72.838  23.045  32.24961       28.56024 
1 1 1 1   1   20 o 83.769  18.912  8.8531    3.7338  8.8531    3.7338  0.0000    0.0000  83.769  18.912  ?       ?       0.000000       18.91193 
1 1 1 1   1   21 o 486.612 27.433  290.397   32.098  280.337   47.766  298.680   43.342  473.019 42.273  490.463 36.873  -17.44406      56.09475 
1 1 1 1   1   22 f 205.518 15.450  51.513    7.6096  50.551    11.348  52.299    10.258  202.176 23.698  206.227 20.891  -4.050232      31.59160 
1 1 1 1   1   23 f 265.618 24.533  87.116    15.554  0.0000    0.0000  87.116    15.554  ?       ?       265.618 24.533  0.000000       24.53279 
1 1 1 1   1   24 o 52.148  16.694  3.2348    2.3764  5.1602    2.7732  -2.0870   4.6104  64.049  17.459  45.315  20.327  18.73429       26.79606 
1 1 1 1   1   25 o 191.292 15.678  44.880    7.1771  48.907    10.767  41.660    9.6278  198.047 22.944  182.764 22.280  15.28259       31.98143 
1 1 1 1   1   26 o 184.547 24.168  42.915    10.509  42.915    10.509  0.0000    0.0000  184.547 24.168  ?       ?       0.000000       24.16778 
1 1 1 1   1   27 o 221.968 14.879  60.522    7.9272  71.237    14.345  55.812    9.5113  237.170 25.452  212.020 18.775  25.14981       31.62744 
1 1 1 1   1   28 o 100.252 17.741  12.746    4.1368  12.960    4.9182  12.229    7.6491  100.315 20.983  97.110  29.790  3.204460       36.43832 
1 1 1 1   1   29 o 104.985 29.358  14.729    7.7298  0.0000    0.0000  14.729    7.7298  ?       ?       104.985 29.358  0.000000       29.35757 
1 1 1 1   1   30 o 94.539  18.164  11.496    3.9952  13.674    4.9597  7.4707    6.7423  102.521 20.751  79.220  28.115  23.30080       34.94403 
1 1 1 1   1   31 f 182.083 14.425  41.264    6.2894  45.940    10.264  38.453    7.9586  187.978 23.103  173.685 19.306  14.29295       30.10709 
1 1 1 1   1   32 o 159.665 23.573  33.705    8.8136  33.705    8.8136  0.0000    0.0000  159.665 23.573  ?       ?       0.000000       23.57262 
1 1 1 1   1   33 o 236.777 18.868  71.722    10.697  74.531    16.136  69.520    14.286  232.511 29.403  227.027 26.567  5.483490       39.62743 
1 1 1 1   2   0  o 569.683 41.871  402.622   57.185  402.622   57.185  0.0000    0.0000  569.683 41.871  ?       ?       0.000000       41.87133 
1 1 1 1   2   1  o 240.710 16.666  70.525    9.6252  79.099    13.774  62.343    13.455  254.149 22.688  224.967 25.207  29.18251       33.91346 
1 1 1 1   2   2  o 458.604 23.817  256.411   26.280  259.278   37.488  253.641   36.850  458.819 34.087  453.833 33.877  4.986053       48.05786 
1 1 1 1   2   3  o 560.449 59.408  400.183   79.160  0.0000    0.0000  400.183   79.160  ?       ?       560.449 59.408  0.000000       59.40840 
1 1 1 1   2   4  o 439.477 22.603  235.289   23.901  242.471   33.804  228.109   33.799  444.215 31.729  430.539 32.763  13.67673       45.60892 
1 1 1 1   2   5  o 1058.94 75.940  1460.15   192.852 1506.78   273.296 1413.90   272.176 1034.51 111.168 996.847 115.212 37.65863       160.1008 
1 1 1 1   2   6  o 912.747 66.361  1067.49   145.234 1067.49   145.234 0.0000    0.0000  912.747 66.361  ?       ?       0.000000       66.36149 
1 1 1 1   2   7  o 1003.36 50.093  1260.43   120.960 1265.88   172.083 1255.12   170.061 986.262 72.784  982.617 72.191  3.645203       102.5137 
1 1 1 1   2   8  o 458.207 24.947  256.624   27.492  238.856   40.110  272.367   37.756  438.309 38.289  469.796 33.509  -31.48682      50.88107 
1 1 1 1   2   9  o 540.873 30.855  360.342   40.124  386.937   69.381  346.979   49.182  550.222 52.881  527.628 38.883  22.59351       65.63747 
1 1 1 1   2   10 o 348.975 26.455  150.076   22.122  0.0000    0.0000  150.076   22.122  ?       ?       348.975 26.455  0.000000       26.45490 
1 1 1 1   2   11 o 102.137 10.315  12.754    2.5087  12.575    3.9687  12.873    3.2377  100.351 16.987  102.169 13.453  -1.818153      21.66823 
1 1 1 1   2   12 o 516.525 27.580  329.023   34.268  311.256   50.193  344.536   46.900  495.283 42.383  524.063 37.313  -28.78061      56.46774 
1 1 1 1   2   13 o 386.096 33.389  185.507   30.818  185.507   30.818  0.0000    0.0000  386.096 33.389  ?       ?       0.000000       33.38936 
1 1 1 1   2   14 o 114.782 11.398  16.094    3.1169  19.872    4.8944  13.516    4.0427  126.994 16.342  104.305 16.611  22.68826       23.30194 
1 1 1 1   2   15 o 212.297 14.128  54.785    7.1999  50.187    11.125  58.099    9.4447  201.893 23.248  218.186 18.093  -16.29289      29.45848 
1 1 1 1   2   16 o 494.254 53.257  307.220   62.547  0.0000    0.0000  307.220   62.547  ?       ?       494.254 53.257  0.000000       53.25740 
1 1 1 1   2   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   2   18 o 470.328 25.759  269.997   29.137  263.357   43.578  275.367   39.185  461.067 39.530  472.939 34.557  -11.87170      52.50537 
1 1 1 1   2   19 o 449.095 43.964  252.353   47.057  252.353   47.057  0.0000    0.0000  449.095 43.964  ?       ?       0.000000       43.96431 
1 1 1 1   2   20 o 760.067 41.736  718.805   76.291  650.826   111.128 779.406   104.924 707.686 65.797  782.453 55.912  -74.76642      86.34476 
1 1 1 1   2   21 o 363.775 21.646  161.670   18.924  161.328   29.307  161.915   24.783  360.241 34.103  362.464 28.552  -2.223236      44.47746 
1 1 1 1   2   22 o 382.767 29.141  181.119   26.727  0.0000    0.0000  181.119   26.727  ?       ?       382.767 29.141  0.000000       29.14095 
1 1 1 1   2   23 o 399.874 22.648  196.342   21.775  192.581   33.589  199.068   28.598  391.039 35.982  400.197 29.813  -9.158264      46.72855 
1 1 1 1   2   24 f 261.847 17.808  84.049    11.191  90.960    17.595  79.355    14.502  269.731 27.399  252.797 24.050  16.93457       36.45700 
1 1 1 1   2   25 o 142.833 22.084  25.689    7.3700  25.689    7.3700  0.0000    0.0000  142.833 22.084  ?       ?       0.000000       22.08435 
1 1 1 1   2   26 o 264.297 33.107  90.398    20.663  82.007    55.692  91.737    22.251  220.867 80.496  264.873 35.704  -44.00665      88.05878 
1 1 1 1   2   27 o 298.348 19.288  110.460   13.818  108.238   22.252  111.854   17.629  288.273 32.542  297.646 24.757  -9.373383      40.88865 
1 1 1 1   2   28 o 147.689 21.770  27.805    7.5298  0.0000    0.0000  27.805    7.5298  ?       ?       147.689 21.770  0.000000       21.77036 
1 1 1 1   2   29 o 109.792 16.874  15.252    4.3298  20.146    6.4749  11.293    5.8232  124.681 22.331  92.447  25.341  32.23450       33.77593 
1 1 1 1   2   30 o 244.429 18.337  75.215    10.742  79.953    17.324  72.255    13.692  244.006 30.042  235.889 24.394  8.116760       38.69871 
1 1 1 1   2   31 f 49.874  21.524  -0.0015   4.7248  -0.0015   4.7248  0.0000    0.0000  49.874  21.524  ?       ?       0.000000       21.52396 
1 1 1 1   2   32 o 146.192 17.322  27.258    5.9951  19.642    9.8165  31.788    7.5711  116.306 33.278  156.407 20.547  -40.10102      39.10968 
1 1 1 1   3   0  o 427.452 25.177  223.113   25.867  265.897   36.794  181.304   36.373  464.959 32.993  381.654 40.072  83.30539       51.90655 
1 1 1 1   3   1  o 246.992 15.652  74.167    9.2851  74.936    13.253  73.425    13.013  247.358 22.436  244.860 22.256  2.497635       31.60204 
1 1 1 1   3   2  o 833.000 59.615  879.802   119.097 0.0000    0.0000  879.802   119.097 ?       ?       833.000 59.615  0.000000       59.61502 
1 1 1 1   3   3  o 848.133 41.717  889.796   85.157  888.302   120.451 891.289   120.408 836.757 60.024  838.258 59.892  -1.500488      84.79353 
1 1 1 1   3   4  o 561.279 28.348  385.172   38.289  385.639   54.116  384.704   54.182  557.988 40.446  557.271 40.550  0.7164917      57.27299 
1 1 1 1   3   5  o 822.320 58.691  856.239   115.752 856.239   115.752 0.0000    0.0000  822.320 58.691  ?       ?       0.000000       58.69094 
1 1 1 1   3   6  o 212.794 19.291  55.381    9.8030  55.381    9.8030  0.0000    0.0000  212.794 19.291  ?       ?       0.000000       19.29128 
1 1 1 1   3   7  o 432.998 22.152  228.577   23.080  227.351   32.817  229.777   32.466  429.577 31.870  432.018 31.341  -2.441040      44.69880 
1 1 1 1   3   8  o 176.920 12.073  38.054    5.1260  38.008    7.6013  38.093    6.9420  176.025 18.147  176.470 16.485  -0.4455872     24.51639 
1 1 1 1   3   9  o 884.713 65.188  1031.93   138.258 0.0000    0.0000  1031.93   138.258 ?       ?       884.713 65.188  0.000000       65.18832 
1 1 1 1   3   10 o 181.335 12.067  40.008    5.2526  44.474    8.1336  36.813    6.8796  190.382 17.906  173.265 16.651  17.11661       24.45191 
1 1 1 1   3   11 o 478.866 24.910  281.890   28.699  283.569   41.790  280.392   39.481  475.346 36.699  473.580 34.774  1.765747       50.55785 
1 1 1 1   3   12 o 586.315 43.582  435.001   61.249  435.001   61.249  0.0000    0.0000  586.315 43.582  ?       ?       0.000000       43.58160 
1 1 1 1   3   13 o 121.173 11.181  17.914    3.2339  15.429    5.4264  19.283    4.0272  110.815 21.053  125.464 13.508  -14.64891      25.01359 
1 1 1 1   3   14 o 299.934 21.196  109.810   15.249  93.186    34.691  113.792   16.977  267.635 55.513  305.016 23.230  -37.38037      60.17692 
1 1 1 1   3   15 o 486.280 34.700  290.789   40.470  0.0000    0.0000  290.789   40.470  ?       ?       486.280 34.700  0.000000       34.70037 
1 1 1 1   3   16 o 638.046 32.512  498.185   49.916  491.541   73.157  503.973   68.277  628.550 48.587  637.969 44.611  -9.418274      65.96102 
1 1 1 1   3   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   3   18 o 340.341 23.538  141.521   19.221  137.306   25.542  147.027   29.187  333.479 32.122  344.331 35.624  -10.85141      47.96719 
1 1 1 1   3   19 o 503.703 41.829  316.406   50.408  316.406   50.408  0.0000    0.0000  503.703 41.829  ?       ?       0.000000       41.82925 
1 1 1 1   3   20 o 155.162 13.653  29.378    5.0624  23.400    8.4711  32.699    6.3138  136.109 26.734  163.425 16.216  -27.31538      31.26752 
1 1 1 1   3   21 o 221.447 15.596  59.775    8.2846  43.967    14.342  67.691    10.149  186.196 33.119  235.367 17.997  -49.17119      37.69293 
1 1 1 1   3   22 o 232.182 18.591  66.039    10.334  41.019    34.361  68.527    10.836  181.467 63.550  236.439 19.146  -54.97243      66.37165 
1 1 1 1   3   23 o 179.320 14.484  39.320    6.2171  39.821    10.701  39.065    7.6386  178.101 25.624  178.110 18.011  -0.9384155E-02 31.32060 
1 1 1 1   3   24 o 235.555 16.522  68.007    9.3362  72.679    15.666  65.433    11.626  240.467 27.478  229.913 21.184  10.55432       34.69584 
1 1 1 1   3   25 o 175.699 25.836  39.193    10.632  39.193    10.632  0.0000    0.0000  175.699 25.836  ?       ?       0.000000       25.83564 
1 1 1 1   3   26 o 225.056 20.505  63.153    11.019  61.935    14.816  64.659    16.482  219.630 28.623  223.141 31.468  -3.510422      42.53831 
1 1 1 1   3   27 o 66.036  21.373  5.3081    3.8880  0.0000    0.0000  5.3081    3.8880  ?       ?       66.036  21.373  0.000000       21.37296 
1 1 1 1   3   28 o 206.353 16.162  52.838    7.9875  51.285    13.160  53.744    10.050  197.900 28.353  206.480 20.429  -8.579956      34.94631 
1 1 1 1   3   29 o 214.035 16.732  57.199    8.5773  55.549    13.989  58.194    10.858  204.276 29.195  213.729 21.327  -9.453506      36.15506 
1 1 1 1   3   30 o 145.166 27.811  28.485    9.3920  28.485    9.3920  0.0000    0.0000  145.166 27.811  ?       ?       0.000000       27.81068 
1 1 1 1   3   31 o 174.384 16.948  38.490    7.0453  31.807    11.172  42.904    9.0781  150.000 31.835  182.003 21.048  -32.00327      38.16409 
1 1 1 1   3   32 o 166.914 16.611  35.317    6.6049  26.606    10.571  40.895    8.4591  135.742 32.657  177.869 20.048  -42.12747      38.31975 
1 1 1 1   4   0  o 364.243 19.967  161.451   17.491  162.845   24.886  160.090   24.588  364.307 28.522  361.214 28.425  3.093842       40.26760 
1 1 1 1   4   1  o 388.517 22.837  184.053   21.326  0.0000    0.0000  184.053   21.326  ?       ?       388.517 22.837  0.000000       22.83720 
1 1 1 1   4   2  o 548.047 27.721  367.060   36.559  359.762   51.875  374.262   51.532  538.954 40.157  550.136 39.054  -11.18207      56.01565 
1 1 1 1   4   3  o 500.326 25.591  305.496   30.808  321.134   43.609  289.915   43.530  510.453 35.610  484.330 37.520  26.12350       51.72874 
1 1 1 1   4   4  o 806.597 39.707  803.102   77.084  775.784   109.002 830.433   109.026 782.974 58.078  811.509 55.992  -28.53485      80.67291 
1 1 1 1   4   5  o 378.700 42.606  179.454   38.278  179.454   38.278  0.0000    0.0000  378.700 42.606  ?       ?       0.000000       42.60559 
1 1 1 1   4   6  o 285.772 19.235  99.567    13.194  99.908    16.213  98.900    22.702  285.528 23.734  281.863 34.051  3.664612       41.50596 
1 1 1 1   4   7  o 366.191 19.623  163.391   17.285  172.615   24.449  154.173   24.440  374.842 27.201  353.747 28.868  21.09525       39.66442 
1 1 1 1   4   8  o 400.836 30.273  198.574   29.079  0.0000    0.0000  198.574   29.079  ?       ?       400.836 30.273  0.000000       30.27257 
1 1 1 1   4   9  o 984.604 49.016  1240.39   116.147 1320.22   164.432 1160.91   164.084 988.541 69.338  919.215 74.578  69.32605       101.8317 
1 1 1 1   4   10 o 598.851 29.695  443.719   42.799  461.364   60.821  426.411   60.237  603.422 42.012  579.099 43.401  24.32288       60.40389 
1 1 1 1   4   11 o 540.686 40.515  368.409   52.501  368.409   52.501  0.0000    0.0000  540.686 40.515  ?       ?       0.000000       40.51474 
1 1 1 1   4   12 o 222.901 13.878  60.431    7.4313  59.983    11.228  60.781    9.9129  220.939 21.315  222.884 18.591  -1.945038      28.28375 
1 1 1 1   4   13 o 725.094 36.285  648.661   63.317  629.242   90.686  667.130   88.442  705.193 53.670  728.033 50.634  -22.84039      73.78503 
1 1 1 1   4   14 o 128.149 14.602  20.130    4.4371  0.0000    0.0000  20.130    4.4371  ?       ?       128.149 14.602  0.000000       14.60193 
1 1 1 1   4   15 o 257.472 15.415  80.510    9.5379  78.480    14.874  81.928    12.430  252.982 24.666  259.204 20.018  -6.221725      31.76704 
1 1 1 1   4   16 o 376.115 20.409  172.049   18.462  173.163   27.980  171.189   24.571  375.487 31.145  374.053 27.398  1.434265       41.48128 
1 1 1 1   4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   4   19 o 379.370 20.310  175.390   18.534  194.277   28.931  162.242   24.137  397.082 30.410  363.324 27.727  33.75815       41.15291 
1 1 1 1   4   20 o 712.112 36.407  628.874   62.383  609.812   91.538  645.404   85.244  689.272 55.477  713.277 49.816  -24.00476      74.56077 
1 1 1 1   4   21 f 244.076 20.247  73.060    11.824  0.0000    0.0000  73.060    11.824  ?       ?       244.076 20.247  0.000000       20.24735 
1 1 1 1   4   22 f 293.542 17.959  105.350   12.666  111.195   20.842  101.927   15.950  298.551 29.293  287.501 23.175  11.05014       37.35197 
1 1 1 1   4   23 o 192.909 14.350  45.494    6.6352  53.607    11.550  41.498    8.1064  207.472 23.470  183.390 18.565  24.08258       29.92502 
1 1 1 1   4   24 o 191.068 27.620  46.372    12.371  46.372    12.371  0.0000    0.0000  191.068 27.620  ?       ?       0.000000       27.62008 
1 1 1 1   4   25 o 102.520 14.564  13.081    3.5033  14.812    6.1542  12.252    4.2611  107.021 24.367  98.270  18.643  8.750412       30.68055 
1 1 1 1   4   26 o 157.739 14.955  30.734    5.6272  29.886    9.5168  31.190    6.9777  151.818 26.952  157.936 18.660  -6.117844      32.78106 
1 1 1 1   4   27 o 136.594 19.060  23.563    6.1144  0.0000    0.0000  23.563    6.1144  ?       ?       136.594 19.060  0.000000       19.05973 
1 1 1 1   4   28 o 80.849  19.813  8.4932    3.8365  8.4396    6.5888  8.5206    4.7190  82.427  27.868  80.890  23.049  1.536888       36.16493 
1 1 1 1   4   29 o 218.218 20.709  60.711    10.779  63.959    15.034  57.275    15.464  218.549 29.225  204.435 32.412  14.11420       43.64220 
1 1 1 1   4   30 o 126.632 16.340  20.310    4.8792  19.399    7.8469  20.884    6.2301  118.936 27.825  126.548 21.137  -7.611397      34.94284 
1 1 1 1   4   31 o 144.445 15.677  26.357    5.3795  32.876    9.2797  23.057    6.6019  156.354 25.459  132.526 21.360  23.82785       33.23253 
1 1 1 1   5   0  o 634.297 35.827  495.177   54.641  0.0000    0.0000  495.177   54.641  ?       ?       634.297 35.827  0.000000       35.82718 
1 1 1 1   5   1  o 383.407 18.174  178.596   16.775  181.210   21.177  174.193   27.484  385.493 22.857  376.440 30.502  9.053253       38.11621 
1 1 1 1   5   2  o 577.315 29.080  407.691   40.400  397.659   57.309  417.602   56.962  566.039 42.242  580.620 40.898  -14.58197      58.79625 
1 1 1 1   5   3  f 667.280 33.174  546.446   53.275  538.672   75.397  554.199   75.288  656.726 47.883  666.531 47.090  -9.805542      67.15858 
1 1 1 1   5   4  o 601.393 43.522  450.215   62.763  450.215   62.763  0.0000    0.0000  601.393 43.522  ?       ?       0.000000       43.52243 
1 1 1 1   5   5  o 326.604 18.423  129.831   14.468  135.171   20.461  124.493   20.460  332.003 25.728  318.307 26.876  13.69528       37.20521 
1 1 1 1   5   6  o 534.127 31.512  351.404   40.455  347.959   49.568  358.277   70.010  528.660 39.114  528.440 55.713  0.2200317      68.07276 
1 1 1 1   5   7  o 505.531 37.314  318.659   45.219  0.0000    0.0000  318.659   45.219  ?       ?       505.531 37.314  0.000000       37.31354 
1 1 1 1   5   8  o 453.886 23.738  252.689   25.922  266.682   36.626  238.645   36.693  462.962 32.985  436.972 35.076  25.98984       48.14882 
1 1 1 1   5   9  o 648.108 32.538  521.896   50.748  541.211   71.807  502.621   71.731  650.938 45.988  625.800 47.841  25.13849       66.36021 
1 1 1 1   5   10 o 268.241 33.671  90.470    21.326  90.470    21.326  0.0000    0.0000  268.241 33.671  ?       ?       0.000000       33.67121 
1 1 1 1   5   11 o 224.536 16.779  61.537    9.0300  60.649    10.956  63.418    15.946  222.269 20.653  225.303 30.066  -3.033859      36.47610 
1 1 1 1   5   12 o 120.131 14.160  17.715    4.0278  17.617    4.8769  17.926    7.1441  119.283 17.451  119.017 25.622  0.2658539      31.00058 
1 1 1 1   5   13 o 598.928 34.202  440.623   49.249  416.841   86.059  452.203   60.054  570.612 63.548  604.369 41.409  -33.75677      75.84853 
1 1 1 1   5   14 o 444.598 32.200  242.484   34.328  0.0000    0.0000  242.484   34.328  ?       ?       444.598 32.200  0.000000       32.20001 
1 1 1 1   5   15 o 331.581 18.456  133.614   14.716  125.236   21.839  140.581   19.916  319.444 28.621  339.301 24.477  -19.85721      37.66034 
1 1 1 1   5   16 o 38.491  13.018  1.6604    1.4377  0.3354    3.0226  2.0478    1.6344  42.220  17.674  42.136  13.872  0.8397293E-01  22.46779 
1 1 1 1   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   5   18 o 231.430 26.167  66.148    14.364  0.0000    0.0000  66.148    14.364  ?       ?       231.430 26.167  0.000000       26.16706 
1 1 1 1   5   19 o 655.238 33.405  529.846   52.669  491.152   76.972  563.915   72.225  621.356 51.781  670.219 44.895  -48.86255      68.53384 
1 1 1 1   5   20 o 568.460 39.242  404.401   53.525  0.0000    0.0000  404.401   53.525  ?       ?       568.460 39.242  0.000000       39.24214 
1 1 1 1   5   21 o 421.132 23.415  217.796   23.713  203.117   36.519  228.497   31.180  401.022 38.180  428.960 30.303  -27.93808      48.74445 
1 1 1 1   5   22 o 352.594 19.825  152.476   16.808  162.048   27.123  146.508   21.416  359.284 31.590  343.655 26.006  15.62823       40.91786 
1 1 1 1   5   23 o 136.789 27.088  24.007    8.6292  24.007    8.6292  0.0000    0.0000  136.789 27.088  ?       ?       0.000000       27.08838 
1 1 1 1   5   24 o 285.392 17.424  100.176   11.948  107.686   20.045  96.037    14.881  291.372 28.875  277.744 22.381  13.62839       36.53371 
1 1 1 1   5   25 o 93.269  16.171  10.961    3.5094  13.718    6.4989  9.8256    4.1696  102.548 26.168  87.456  20.161  15.09156       33.03342 
1 1 1 1   5   26 o 225.454 28.589  65.817    15.211  0.0000    0.0000  65.817    15.211  ?       ?       225.454 28.589  0.000000       28.58857 
1 1 1 1   5   27 o 133.053 15.934  22.129    5.0168  23.571    9.0487  21.489    6.0281  132.725 29.048  129.890 19.853  2.834625       35.18361 
1 1 1 1   5   28 o 200.430 16.209  50.121    7.7763  55.545    13.871  47.635    9.3907  204.270 28.936  193.550 20.403  10.71999       35.40627 
1 1 1 1   5   29 o 132.117 32.035  24.471    10.111  24.471    10.111  0.0000    0.0000  132.117 32.035  ?       ?       0.000000       32.03498 
1 1 1 1   5   30 o 90.042  16.979  10.477    3.5555  9.8582    6.7941  10.710    4.1725  86.025  28.281  90.194  19.714  -4.169044      34.47362 
1 1 1 1   6   0  o 313.646 11.164  119.089   8.4401  119.043   12.001  119.135   11.872  313.123 15.928  313.265 15.748  -0.1419373     22.39880 
1 1 1 1   6   1  o 422.725 22.416  217.702   22.795  219.173   32.471  216.271   32.008  422.144 32.101  419.385 31.851  2.759521       45.22151 
1 1 1 1   6   2  o 390.954 21.088  186.141   19.830  183.132   28.215  189.077   27.876  385.914 30.533  392.368 29.647  -6.454041      42.55834 
1 1 1 1   6   3  o 459.919 34.374  261.053   37.892  261.053   37.892  0.0000    0.0000  459.919 34.374  ?       ?       0.000000       34.37436 
1 1 1 1   6   4  o 567.160 28.752  394.314   39.240  400.808   55.520  387.831   55.468  567.491 40.796  557.902 41.479  9.588501       58.17913 
1 1 1 1   6   5  o 463.629 24.177  262.849   26.968  257.489   38.121  268.220   38.155  455.706 34.915  465.401 34.197  -9.695892      48.87253 
1 1 1 1   6   6  o 250.389 22.468  77.056    13.437  0.0000    0.0000  77.056    13.437  ?       ?       250.389 22.468  0.000000       22.46775 
1 1 1 1   6   7  o 356.341 19.716  155.163   16.895  165.027   23.872  145.262   23.915  365.554 27.245  342.251 29.223  23.30319       39.95298 
1 1 1 1   6   8  o 508.593 26.235  318.493   32.104  328.622   45.388  308.351   45.417  511.755 36.986  494.964 38.305  16.79123       53.24694 
1 1 1 1   6   9  o 381.911 20.596  178.340   18.920  181.482   26.711  175.176   26.802  382.866 29.117  375.904 29.776  6.962097       41.64624 
1 1 1 1   6   10 o 467.681 34.392  271.654   38.561  271.654   38.561  0.0000    0.0000  467.681 34.392  ?       ?       0.000000       34.39231 
1 1 1 1   6   11 o 466.141 23.682  265.281   26.564  263.890   37.628  266.663   37.507  462.186 33.959  464.712 33.659  -2.526337      47.81367 
1 1 1 1   6   12 o 226.539 16.810  62.507    9.1285  58.194    11.023  71.920    16.285  217.938 21.219  241.237 28.511  -23.29884      35.54047 
1 1 1 1   6   13 o 778.657 54.769  758.867   102.301 0.0000    0.0000  758.867   102.301 ?       ?       778.657 54.769  0.000000       54.76892 
1 1 1 1   6   14 o 311.706 17.475  118.030   13.098  112.587   18.934  123.025   18.138  303.208 26.120  317.410 23.844  -14.20233      35.36664 
1 1 1 1   6   15 o 513.049 26.163  321.111   32.299  311.052   46.319  330.632   45.062  501.852 38.525  518.149 36.251  -16.29739      52.89904 
1 1 1 1   6   16 o 609.025 44.732  462.119   65.311  462.119   65.311  0.0000    0.0000  609.025 44.732  ?       ?       0.000000       44.73161 
1 1 1 1   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   6   18 o 428.238 44.145  230.888   44.987  0.0000    0.0000  230.888   44.987  ?       ?       428.238 44.145  0.000000       44.14518 
1 1 1 1   6   19 o 709.894 50.757  642.208   86.415  0.0000    0.0000  642.208   86.415  ?       ?       709.894 50.757  0.000000       50.75656 
1 1 1 1   6   20 o 203.427 13.875  50.418    6.7734  56.621    11.470  47.097    8.3932  214.118 22.526  195.956 17.940  18.16200       28.79697 
1 1 1 1   6   21 o 435.548 22.652  233.203   23.737  234.786   36.182  232.006   31.453  431.701 35.016  431.339 30.398  0.3619690      46.37000 
1 1 1 1   6   22 o 237.688 27.535  70.988    15.508  70.988    15.508  0.0000    0.0000  237.688 27.535  ?       ?       0.000000       27.53472 
1 1 1 1   6   23 o 384.054 21.594  182.458   19.942  181.595   31.616  183.028   25.698  375.739 35.265  381.498 28.099  -5.758118      45.09086 
1 1 1 1   6   24 o 204.852 15.831  51.680    7.7687  46.758    14.457  53.678    9.2118  188.751 32.921  208.049 18.534  -19.29808      37.77985 
1 1 1 1   6   25 o 238.232 20.838  71.011    11.865  0.0000    0.0000  71.011    11.865  ?       ?       238.232 20.838  0.000000       20.83817 
1 1 1 1   6   26 o 38.385  15.643  0.7255    2.2832  -0.0100   3.6580  1.1950    2.9223  44.549  19.078  44.345  17.832  0.2042122      26.11397 
1 1 1 1   6   27 o 319.911 20.863  129.253   16.025  110.901   26.677  139.615   20.045  279.862 40.673  329.073 25.429  -49.21173      47.96754 
1 1 1 1   6   28 o 170.692 30.529  39.721    12.119  39.721    12.119  0.0000    0.0000  170.692 30.529  ?       ?       0.000000       30.52924 
1 1 1 1   6   29 o 46.351  17.012  2.2186    2.4941  6.1916    3.7367  -0.9735   3.3495  69.104  20.744  39.519  17.553  29.58411       27.17419 
1 1 1 1   6   30 o 234.623 21.436  71.325    12.008  0.0000    0.0000  71.325    12.008  ?       ?       234.623 21.436  0.000000       21.43555 
1 1 1 1   7   0  o 123.914 12.773  18.772    3.7664  20.157    5.5193  17.565    5.1526  127.628 18.447  118.954 18.546  8.673279       26.15858 
1 1 1 1   7   1  o 649.473 25.998  514.928   40.681  555.784   72.871  496.429   49.034  667.265 45.507  635.837 32.046  31.42792       55.65834 
1 1 1 1   7   2  o 358.328 28.442  157.859   24.403  157.859   24.403  0.0000    0.0000  358.328 28.442  ?       ?       0.000000       28.44195 
1 1 1 1   7   3  o 184.550 13.671  41.466    6.0478  41.744    8.6150  41.196    8.4922  184.340 19.661  183.137 19.507  1.202713       27.69613 
1 1 1 1   7   4  o 129.144 12.470  20.378    3.8397  21.058    5.4436  19.704    5.4169  130.521 17.733  126.076 18.333  4.444336       25.50657 
1 1 1 1   7   5  o 179.055 28.602  40.308    11.948  0.0000    0.0000  40.308    11.948  ?       ?       179.055 28.602  0.000000       28.60239 
1 1 1 1   7   6  o 54.548  13.902  3.7469    1.8358  6.5211    2.8594  1.8013    2.3946  71.831  16.791  44.428  16.602  27.40286       23.61282 
1 1 1 1   7   7  o 257.426 15.983  80.811    9.8842  85.896    13.973  75.719    13.983  264.246 22.106  247.632 23.678  16.61348       32.39282 
1 1 1 1   7   8  o 300.178 17.496  109.913   12.624  112.072   17.792  107.724   17.916  301.599 24.650  295.478 25.360  6.121368       35.36611 
1 1 1 1   7   9  o 114.787 18.161  16.393    4.8656  16.393    4.8656  0.0000    0.0000  114.787 18.161  ?       ?       0.000000       18.16138 
1 1 1 1   7   10 o 230.688 14.858  64.725    8.2309  62.967    11.581  66.520    11.701  226.592 21.424  233.016 21.025  -6.424744      30.01735 
1 1 1 1   7   11 o 255.828 15.571  79.534    9.5718  71.897    13.491  87.275    13.583  242.122 23.370  267.307 21.221  -25.18550      31.56727 
1 1 1 1   7   12 o 170.773 18.373  35.735    7.4557  0.0000    0.0000  35.735    7.4557  ?       ?       170.773 18.373  0.000000       18.37258 
1 1 1 1   7   13 o 390.214 20.489  185.113   19.235  169.639   27.253  200.471   27.152  371.836 30.630  404.933 27.945  -33.09711      41.46227 
1 1 1 1   7   14 o 775.372 37.700  739.271   70.359  713.141   99.645  765.253   99.362  753.710 55.142  782.048 52.939  -28.33783      76.44104 
1 1 1 1   7   15 o 837.608 59.655  890.459   119.843 890.459   119.843 0.0000    0.0000  837.608 59.655  ?       ?       0.000000       59.65468 
1 1 1 1   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   7   18 o 216.260 18.421  57.224    9.5262  0.0000    0.0000  57.224    9.5262  ?       ?       216.260 18.421  0.000000       18.42103 
1 1 1 1   7   19 o 649.479 32.253  522.599   50.415  514.800   72.605  529.861   70.057  635.069 47.704  646.113 45.197  -11.04437      65.71494 
1 1 1 1   7   20 f 330.388 17.931  133.373   14.249  139.536   21.939  128.877   18.740  335.335 27.336  323.156 24.195  12.17911       36.50600 
1 1 1 1   7   21 o 551.327 43.811  393.919   57.835  393.919   57.835  0.0000    0.0000  551.327 43.811  ?       ?       0.000000       43.81105 
1 1 1 1   7   22 o 184.799 14.221  41.828    6.2960  46.815    11.243  39.549    7.5992  192.934 24.704  178.918 17.830  14.01631       30.46601 
1 1 1 1   7   23 o 472.703 26.752  281.001   30.406  253.639   45.878  302.433   40.603  434.186 44.391  483.672 35.009  -49.48645      56.53501 
1 1 1 1   7   24 o 160.624 17.049  32.058    6.5105  0.0000    0.0000  32.058    6.5105  ?       ?       160.624 17.049  0.000000       17.04913 
1 1 1 1   7   25 o 242.287 16.559  72.659    9.6278  73.522    16.782  72.236    11.755  237.318 29.958  240.023 20.480  -2.705673      36.28912 
1 1 1 1   7   26 o 156.724 14.616  30.474    5.4667  32.800    10.004  29.484    6.5275  157.751 27.252  153.075 18.007  4.676041       32.66353 
1 1 1 1   7   27 o 253.628 35.345  89.166    21.055  89.166    21.055  0.0000    0.0000  253.628 35.345  ?       ?       0.000000       35.34505 
1 1 1 1   7   28 o 177.999 15.708  39.686    6.6811  37.470    12.428  40.586    7.9233  163.750 32.584  178.731 18.636  -14.98120      37.53696 
1 1 1 1   7   29 o 268.204 23.800  94.289    15.251  0.0000    0.0000  94.289    15.251  ?       ?       268.204 23.800  0.000000       23.80007 
1 1 1 1   8   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   8   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   8   2  f 260.648 22.808  83.405    14.208  84.331    20.238  82.505    19.951  259.770 33.015  256.926 32.920  2.844269       46.62306 
1 1 1 1   8   3  o 339.506 19.032  140.598   15.537  149.471   22.089  131.910   21.859  348.441 26.456  326.827 27.971  21.61362       38.50087 
1 1 1 1   8   4  o 260.974 23.092  83.867    14.399  0.0000    0.0000  83.867    14.399  ?       ?       260.974 23.092  0.000000       23.09168 
1 1 1 1   8   5  o 586.427 29.882  425.261   42.167  439.764   59.658  410.782   59.608  589.497 42.198  568.673 43.754  20.82452       60.78679 
1 1 1 1   8   6  o 233.618 15.322  66.540    8.5941  68.567    12.194  64.539    12.115  236.026 21.639  228.811 22.210  7.215103       31.00878 
1 1 1 1   8   7  o 206.695 14.519  52.068    7.1988  51.023    10.132  53.133    10.230  203.554 20.914  207.810 20.665  -4.255966      29.40116 
1 1 1 1   8   8  o 177.916 19.541  38.940    8.2556  38.940    8.2556  0.0000    0.0000  177.916 19.541  ?       ?       0.000000       19.54131 
1 1 1 1   8   9  o 309.329 18.066  116.463   13.433  88.325    18.896  145.213   19.100  267.122 29.808  344.698 23.085  -77.57565      37.70212 
1 1 1 1   8   10 o 675.291 33.480  559.341   54.413  541.050   76.909  577.674   76.996  658.327 48.736  681.073 47.117  -22.74683      67.78762 
1 1 1 1   8   11 o 913.237 64.667  1056.05   141.654 0.0000    0.0000  1056.05   141.654 ?       ?       913.237 64.667  0.000000       64.66710 
1 1 1 1   8   12 o 627.183 30.754  480.608   46.425  478.514   65.629  482.706   65.681  621.932 43.993  624.720 43.827  -2.787415      62.09815 
1 1 1 1   8   13 o 282.319 16.544  96.841    11.227  94.747    15.898  98.923    15.855  278.252 23.898  284.456 23.292  -6.203583      33.37077 
1 1 1 1   8   14 o 361.978 39.925  163.261   34.312  163.261   34.312  0.0000    0.0000  361.978 39.925  ?       ?       0.000000       39.92529 
1 1 1 1   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   8   17 o 635.728 69.701  536.349   105.226 0.0000    0.0000  536.349   105.226 ?       ?       635.728 69.701  0.000000       69.70128 
1 1 1 1   8   18 o 259.856 15.939  82.273    9.9513  78.251    14.710  85.666    13.513  251.796 24.508  264.227 21.365  -12.43141      32.51297 
1 1 1 1   8   19 o 169.543 13.445  35.088    5.4584  38.826    8.5708  32.537    7.0798  177.198 20.407  162.413 18.379  14.78479       27.46292 
1 1 1 1   8   20 o 197.121 24.062  48.492    11.214  48.492    11.214  0.0000    0.0000  197.121 24.062  ?       ?       0.000000       24.06213 
1 1 1 1   8   21 o 386.245 20.760  183.812   19.287  184.614   28.767  183.157   25.995  382.149 31.458  382.229 28.373  -0.7995605E-01 42.36315 
1 1 1 1   8   22 o 199.198 15.251  48.745    7.2784  45.835    12.082  50.403    9.1188  189.589 27.172  201.641 18.954  -12.05164      33.12990 
1 1 1 1   8   23 o 185.726 19.019  42.973    8.4074  0.0000    0.0000  42.973    8.4074  ?       ?       185.726 19.019  0.000000       19.01864 
1 1 1 1   8   24 o 225.460 16.346  62.856    8.8368  54.465    15.015  67.302    10.930  203.296 31.621  232.121 19.690  -28.82494      37.25027 
1 1 1 1   8   25 o 31.407  13.590  -0.2152   1.8935  4.7018    5.2365  -0.9548   2.0310  66.845  24.630  29.913  13.449  36.93218       28.06312 
1 1 1 1   8   26 o 167.527 29.525  37.726    11.505  37.726    11.505  0.0000    0.0000  167.527 29.525  ?       ?       0.000000       29.52492 
1 1 1 1   8   27 o 249.881 20.297  79.471    12.139  89.894    18.146  71.026    16.332  258.712 29.583  229.189 30.256  29.52287       42.31518 
1 1 1 1   8   28 o 105.423 16.235  14.181    3.9996  2.6472    7.3567  19.020    4.7653  66.688  27.718  122.280 16.568  -55.59235      32.29229 
1 1 1 1   9   0  o 604.251 44.713  459.773   64.765  459.773   64.765  0.0000    0.0000  604.251 44.713  ?       ?       0.000000       44.71291 
1 1 1 1   9   1  o 382.029 20.947  178.296   19.246  176.126   27.472  180.387   26.969  377.218 30.424  382.070 29.466  -4.852142      42.35385 
1 1 1 1   9   2  o 482.457 25.193  285.845   29.243  280.906   41.574  290.683   41.140  473.806 36.629  482.505 35.567  -8.698517      51.05597 
1 1 1 1   9   3  o 264.302 19.018  85.489    12.054  100.840   21.544  78.493    14.544  283.878 31.991  252.113 24.191  31.76468       40.10749 
1 1 1 1   9   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   9   14 o 406.411 45.858  207.761   44.209  207.761   44.209  0.0000    0.0000  406.411 45.858  ?       ?       0.000000       45.85766 
1 1 1 1   9   15 f 60.839  15.414  4.6585    2.2664  3.0940    3.1286  6.3859    3.2876  54.179  19.159  71.266  18.829  -17.08725      26.86269 
1 1 1 1   9   16 o 112.975 19.076  15.927    5.0180  0.0000    0.0000  15.927    5.0180  ?       ?       112.975 19.076  0.000000       19.07650 
1 1 1 1   9   17 o 224.792 14.915  61.556    8.0484  56.601    11.522  66.277    11.247  214.209 22.622  232.435 20.244  -18.22571      30.35728 
1 1 1 1   9   18 o 209.226 14.798  53.413    7.4267  48.893    10.859  57.385    10.180  198.568 23.080  216.039 19.736  -17.47107      30.36786 
1 1 1 1   9   19 o 627.112 31.683  491.586   47.813  483.049   68.194  499.839   67.055  609.599 46.692  621.732 44.977  -12.13354      64.83115 
1 1 1 1   9   20 o 189.969 22.297  44.998    10.032  44.998    10.032  0.0000    0.0000  189.969 22.297  ?       ?       0.000000       22.29713 
1 1 1 1   9   21 o 97.711  14.941  11.910    3.4128  7.2940    5.4721  14.849    4.3660  77.684  25.372  108.854 17.183  -31.17028      30.64274 
1 1 1 1   9   22 o 148.145 17.304  27.306    6.0725  0.0000    0.0000  27.306    6.0725  ?       ?       148.145 17.304  0.000000       17.30415 
1 1 1 1   9   23 o 277.924 17.608  95.604    11.754  97.644    18.329  94.178    15.319  275.870 27.904  273.258 23.447  2.611694       36.44656 
1 1 1 1   9   24 o 246.811 16.561  75.508    9.8109  80.612    15.886  72.361    12.474  249.986 26.736  239.303 21.832  10.68317       34.51725 
1 1 1 1   9   25 o 107.425 29.671  15.641    7.9491  15.641    7.9491  0.0000    0.0000  107.425 29.671  ?       ?       0.000000       29.67084 
1 1 1 1   9   26 o 79.236  16.184  8.0670    2.9912  3.6177    6.1065  9.4716    3.4310  65.623  25.979  85.754  17.172  -20.13095      31.14087 
1 1 1 1   9   27 f 40.734  15.714  1.4120    2.1875  8.1240    6.2283  0.4675    2.3364  79.750  27.094  37.431  15.594  42.31980       31.26093 
1 1 1 1   9   28 o 194.324 19.129  48.297    8.8581  0.0000    0.0000  48.297    8.8581  ?       ?       194.324 19.129  0.000000       19.12915 
1 1 1 1   10  0  o 253.423 16.379  78.337    9.9675  78.337    9.9675  0.0000    0.0000  253.423 16.379  ?       ?       0.000000       16.37920 
1 1 1 1   10  1  o 314.698 18.194  120.901   13.764  127.796   19.732  114.368   19.209  321.849 25.605  304.147 26.422  17.70218       36.79290 
1 1 1 1   10  2  o 474.729 24.698  276.905   28.209  293.848   40.188  260.451   39.605  485.081 34.543  455.755 36.294  29.32596       50.10459 
1 1 1 1   10  3  o 333.983 27.172  137.868   21.720  0.0000    0.0000  137.868   21.720  ?       ?       333.983 27.172  0.000000       27.17222 
1 1 1 1   10  4  o 288.450 17.253  101.448   11.960  116.545   17.127  87.081    16.708  308.061 23.199  265.304 26.437  42.75757       35.17228 
1 1 1 1   10  5  o 220.932 15.138  59.453    8.0256  68.325    11.504  51.042    11.202  236.114 20.380  203.300 23.240  32.81444       30.91041 
1 1 1 1   10  6  o 501.140 37.307  311.429   44.813  311.429   44.813  0.0000    0.0000  501.140 37.307  ?       ?       0.000000       37.30708 
1 1 1 1   10  7  o 292.092 17.495  103.768   12.281  101.818   17.341  105.729   17.394  288.162 25.179  293.759 24.756  -5.596802      35.31088 
1 1 1 1   10  8  o 313.988 18.297  119.855   13.810  87.847    19.470  152.262   19.590  266.635 30.812  353.360 23.090  -86.72507      38.50394 
1 1 1 1   10  9  o 274.310 24.077  92.062    15.783  0.0000    0.0000  92.062    15.783  ?       ?       274.310 24.077  0.000000       24.07654 
1 1 1 1   10  10 o 466.005 24.681  264.531   27.669  178.770   39.059  350.915   39.200  378.773 43.502  535.746 30.433  -156.9727      53.09014 
1 1 1 1   10  11 o 793.085 40.139  775.228   76.605  534.258   108.224 1017.20   108.448 643.729 70.804  903.820 49.894  -260.0907      86.61800 
1 1 1 1   10  12 o 367.558 21.062  164.550   18.611  123.938   26.174  206.086   26.469  316.111 34.875  410.412 26.862  -94.30130      44.02084 
1 1 1 1   10  13 o 427.893 35.723  226.552   36.566  226.552   36.566  0.0000    0.0000  427.893 35.723  ?       ?       0.000000       35.72266 
1 1 1 1   10  14 o 195.246 14.266  46.410    6.6784  44.564    9.3391  48.341    9.5539  190.402 20.647  198.464 20.222  -8.061935      28.90009 
1 1 1 1   10  15 o 349.190 22.628  149.159   18.974  144.141   33.366  151.556   23.066  337.938 41.786  350.919 27.444  -12.98041      49.99240 
1 1 1 1   10  16 o 374.444 23.461  171.882   21.102  186.664   36.119  164.221   26.002  385.100 39.404  364.248 29.829  20.85233       49.42120 
1 1 1 1   10  17 o 221.256 14.845  59.699    7.8838  68.090    11.382  51.960    10.931  235.398 20.223  204.939 22.460  30.45911       30.22310 
1 1 1 1   10  18 o 165.634 13.745  33.544    5.4468  37.679    7.8878  29.775    7.5306  174.663 19.012  154.675 20.684  19.98776       28.09467 
1 1 1 1   10  19 o 234.408 22.864  68.277    12.775  68.277    12.775  0.0000    0.0000  234.408 22.864  ?       ?       0.000000       22.86366 
1 1 1 1   10  20 o 109.676 15.336  14.958    3.9499  11.088    5.7844  18.338    5.4068  92.882  25.173  120.790 19.181  -27.90793      31.64765 
1 1 1 1   10  21 o 145.355 19.432  26.486    6.6486  0.0000    0.0000  26.486    6.6486  ?       ?       145.355 19.432  0.000000       19.43241 
1 1 1 1   10  22 o 85.344  16.485  9.2416    3.2736  9.9258    5.6185  8.8900    4.0279  87.702  25.202  83.071  20.267  4.630852       32.33994 
1 1 1 1   10  23 o 48.262  17.007  2.5457    2.4635  7.3283    4.9475  0.9690    2.8407  76.330  24.047  42.981  17.473  33.34966       29.72469 
1 1 1 1   10  24 o 106.013 27.469  15.061    7.0868  15.061    7.0868  0.0000    0.0000  106.013 27.469  ?       ?       0.000000       27.46861 
1 1 1 1   10  25 o 72.455  23.180  6.6551    4.5824  8.0649    5.3868  2.9634    8.7169  79.116  25.113  72.394  30.138  6.722260       39.22924 
1 1 1 1   10  26 o 156.866 14.783  30.767    5.5326  36.103    10.080  28.466    6.6186  164.419 26.279  149.270 18.781  15.14879       32.29988 
1 1 1 1   10  27 o 103.233 16.747  13.659    4.0308  0.0000    0.0000  13.659    4.0308  ?       ?       103.233 16.747  0.000000       16.74653 
1 1 1 1   11  0  o 588.377 29.876  428.026   42.300  441.727   60.226  414.689   59.424  590.689 42.517  571.702 43.377  18.98669       60.73954 
1 1 1 1   11  1  o 292.282 17.517  104.230   12.304  106.291   17.749  102.324   17.072  293.502 25.296  288.058 24.789  5.443909       35.41718 
1 1 1 1   11  2  o 323.180 26.443  128.817   20.451  0.0000    0.0000  128.817   20.451  ?       ?       323.180 26.443  0.000000       26.44280 
1 1 1 1   11  3  o 505.208 26.024  312.962   31.634  328.956   44.942  297.257   44.536  514.219 36.437  488.014 38.103  26.20413       52.72053 
1 1 1 1   11  4  o 623.128 31.238  477.455   46.844  515.404   66.430  439.923   66.065  642.267 43.091  591.436 46.646  50.83099       63.50339 
1 1 1 1   11  5  o 196.911 21.852  47.685    10.214  47.685    10.214  0.0000    0.0000  196.911 21.852  ?       ?       0.000000       21.85232 
1 1 1 1   11  6  o 900.544 44.311  1004.13   96.043  1021.40   135.881 986.895   135.769 896.842 63.161  880.714 64.296  16.12775       90.12962 
1 1 1 1   11  7  o 605.252 30.409  447.623   44.293  444.983   62.637  450.264   62.641  599.671 43.562  603.326 43.293  -3.654968      61.41664 
1 1 1 1   11  8  o 692.240 49.528  595.581   82.226  0.0000    0.0000  595.581   82.226  ?       ?       692.240 49.528  0.000000       49.52782 
1 1 1 1   11  9  o 170.130 14.255  35.258    5.8013  27.236    8.0752  43.814    8.3398  148.012 23.373  189.284 18.485  -41.27150      29.79956 
1 1 1 1   11  10 o 509.939 26.678  317.372   32.730  217.163   46.210  418.251   46.364  416.406 46.774  583.993 33.019  -167.5869      57.25502 
1 1 1 1   11  11 o 710.625 36.059  621.579   61.661  413.823   87.116  830.152   87.287  566.897 64.816  817.575 44.389  -250.6776      78.55862 
1 1 1 1   11  12 o 357.206 30.887  157.272   26.375  157.272   26.375  0.0000    0.0000  357.206 30.887  ?       ?       0.000000       30.88651 
1 1 1 1   11  13 o 466.140 25.404  265.768   28.481  197.757   40.127  334.819   40.432  396.962 42.533  521.366 32.280  -124.4041      53.39520 
1 1 1 1   11  14 o 372.522 21.441  169.461   19.201  117.277   26.961  223.169   27.352  305.767 37.294  426.411 26.704  -120.6437      45.86878 
1 1 1 1   11  15 o 88.790  24.787  9.9190    5.5152  0.0000    0.0000  9.9190    5.5152  ?       ?       88.790  24.787  0.000000       24.78681 
1 1 1 1   11  16 o 414.645 22.592  210.918   22.530  192.669   31.795  229.321   31.930  392.309 33.902  429.440 31.006  -37.13110      45.94292 
1 1 1 1   11  17 o 298.895 17.649  109.286   12.679  113.846   17.962  104.758   17.899  303.188 24.755  290.438 25.795  12.74988       35.75188 
1 1 1 1   11  18 o 270.161 24.437  90.805    15.766  90.805    15.766  0.0000    0.0000  270.161 24.437  ?       ?       0.000000       24.43668 
1 1 1 1   11  19 o 47.281  16.556  2.4271    2.3321  -0.2798   3.7922  4.0733    2.9574  44.845  19.318  58.216  18.622  -13.37045      26.83200 
1 1 1 1   11  20 o 477.676 25.279  286.069   29.049  288.614   41.194  283.552   40.969  470.451 36.556  466.154 36.700  4.297546       51.80002 
1 1 1 1   11  21 o 308.468 25.627  120.509   18.912  0.0000    0.0000  120.509   18.912  ?       ?       308.468 25.627  0.000000       25.62663 
1 1 1 1   11  22 o 329.490 20.429  135.742   16.170  128.979   23.593  141.733   22.206  313.789 31.573  331.793 27.983  -18.00403      42.18850 
1 1 1 1   11  23 o 217.970 15.748  58.941    8.2313  69.569    12.667  51.174    10.829  233.630 22.746  200.054 22.830  33.57513       32.22713 
1 1 1 1   11  24 o 273.464 29.175  99.279    18.964  99.279    18.964  0.0000    0.0000  273.464 29.175  ?       ?       0.000000       29.17488 
1 1 1 1   11  25 o 167.791 15.558  35.253    6.2306  42.547    10.643  31.449    7.6852  179.598 25.241  156.165 20.909  23.43312       32.77673 
1 1 1 1   11  26 o 70.423  19.257  6.4927    3.3675  0.0000    0.0000  6.4927    3.3675  ?       ?       70.423  19.257  0.000000       19.25719 
1 1 1 1   12  0  o 229.550 16.479  64.286    9.0719  61.068    13.007  67.336    12.660  222.222 24.658  233.878 22.706  -11.65588      33.52020 
1 1 1 1   12  1  o 267.832 23.826  88.184    15.246  0.0000    0.0000  88.184    15.246  ?       ?       267.832 23.826  0.000000       23.82615 
1 1 1 1   12  2  o 481.009 21.228  281.887   24.590  304.696   31.429  245.883   39.486  498.952 26.182  444.897 37.100  54.05475       45.40836 
1 1 1 1   12  3  o 486.364 25.377  288.916   29.695  308.823   42.236  269.457   41.759  500.246 35.196  466.447 37.395  33.79895       51.35329 
1 1 1 1   12  4  o 529.513 39.073  346.566   49.598  346.566   49.598  0.0000    0.0000  529.513 39.073  ?       ?       0.000000       39.07269 
1 1 1 1   12  5  o 577.740 29.155  407.664   40.534  419.893   57.470  395.558   57.178  583.063 41.090  565.486 42.186  17.57690       58.88993 
1 1 1 1   12  6  o 546.758 27.951  364.660   36.773  374.617   52.089  354.767   51.922  551.400 39.389  536.234 40.404  15.16595       56.42624 
1 1 1 1   12  7  o 397.987 30.998  194.205   29.549  0.0000    0.0000  194.205   29.549  ?       ?       397.987 30.998  0.000000       30.99790 
1 1 1 1   12  8  o 1055.58 76.139  1436.66   192.732 0.0000    0.0000  1436.66   192.732 ?       ?       1055.58 76.139  0.000000       76.13917 
1 1 1 1   12  9  o 535.968 27.690  350.901   35.709  224.275   50.386  478.678   50.614  421.833 50.476  624.546 33.693  -202.7134      60.68789 
1 1 1 1   12  10 o 627.109 32.021  482.503   48.318  310.021   68.211  656.214   68.454  492.541 58.505  728.841 39.046  -236.3001      70.33786 
1 1 1 1   12  11 o 305.278 27.258  114.601   19.878  114.601   19.878  0.0000    0.0000  305.278 27.258  ?       ?       0.000000       27.25784 
1 1 1 1   12  12 o 231.638 16.138  65.355    8.9682  38.951    12.515  93.228    12.858  175.874 30.584  276.394 19.393  -100.5199      36.21406 
1 1 1 1   12  13 f 109.316 15.498  14.774    3.9756  10.311    5.5907  19.339    5.6546  90.493  24.840  124.693 19.416  -34.20003      31.52729 
1 1 1 1   12  14 o 249.514 23.093  76.649    13.753  0.0000    0.0000  76.649    13.753  ?       ?       249.514 23.093  0.000000       23.09290 
1 1 1 1   12  15 o 468.449 25.741  270.323   29.000  177.559   40.833  364.734   41.194  370.564 46.676  541.680 31.638  -171.1162      56.38748 
1 1 1 1   12  16 o 135.100 14.355  22.423    4.6106  17.764    6.4938  27.159    6.5473  118.259 23.572  148.025 18.740  -29.76617      30.11397 
1 1 1 1   12  17 o 305.512 30.390  117.676   22.118  117.676   22.118  0.0000    0.0000  305.512 30.390  ?       ?       0.000000       30.39046 
1 1 1 1   12  18 o 199.640 15.364  48.919    7.3481  37.891    10.258  60.541    10.531  172.947 25.318  221.058 19.947  -48.11148      32.23154 
1 1 1 1   12  19 o 226.663 19.995  63.855    10.829  5.6251    18.663  93.414    13.297  104.445 43.833  274.381 20.215  -169.9359      48.26963 
1 1 1 1   12  20 o 271.319 24.674  93.011    15.985  0.0000    0.0000  93.011    15.985  ?       ?       271.319 24.674  0.000000       24.67350 
1 1 1 1   12  21 o 413.069 23.657  215.318   23.493  178.781   33.288  251.575   33.160  363.581 38.508  439.429 31.466  -75.84882      49.72895 
1 1 1 1   12  22 o 115.991 14.648  16.799    4.0107  14.534    6.0826  18.541    5.3346  104.996 24.453  120.697 18.929  -15.70108      30.92367 
1 1 1 1   12  23 o 124.766 23.527  20.424    6.8268  20.424    6.8268  0.0000    0.0000  124.766 23.527  ?       ?       0.000000       23.52678 
1 1 1 1   12  24 o 119.069 14.572  17.781    4.1017  20.265    6.6861  16.281    5.1939  124.030 23.181  112.089 19.923  11.94129       30.56632 
1 1 1 1   12  25 o 60.654  19.706  4.5778    3.3033  0.0000    0.0000  4.5778    3.3033  ?       ?       60.654  19.706  0.000000       19.70597 
1 1 1 1   13  0  o 413.880 32.074  211.193   31.799  0.0000    0.0000  211.193   31.799  ?       ?       413.880 32.074  0.000000       32.07436 
1 1 1 1   13  1  o 178.411 13.023  38.715    5.5705  36.577    9.0472  40.020    7.0695  172.089 22.300  181.025 16.352  -8.935989      27.65289 
1 1 1 1   13  2  o 1484.29 74.426  2842.71   265.850 2843.41   376.292 2842.01   375.646 1431.93 109.684 1431.89 109.495 0.3845215E-01  154.9829 
1 1 1 1   13  3  o 950.454 68.979  1152.20   157.204 1152.20   157.204 0.0000    0.0000  950.454 68.979  ?       ?       0.000000       68.97917 
1 1 1 1   13  4  o 313.248 26.393  120.116   19.774  120.116   19.774  0.0000    0.0000  313.248 26.393  ?       ?       0.000000       26.39285 
1 1 1 1   13  5  o 292.440 15.447  103.767   10.867  120.788   18.410  94.665    13.462  314.457 24.442  278.756 20.140  35.70044       31.67028 
1 1 1 1   13  6  o 719.377 35.737  634.585   61.872  624.696   87.618  644.421   87.383  707.788 51.631  719.361 50.639  -11.57306      72.31908 
1 1 1 1   13  7  o 574.844 42.096  409.049   58.016  0.0000    0.0000  409.049   58.016  ?       ?       574.844 42.096  0.000000       42.09587 
1 1 1 1   13  8  o 450.830 24.215  247.873   26.259  190.609   37.108  305.310   37.164  391.545 39.809  498.941 31.006  -107.3963      50.45890 
1 1 1 1   13  9  o 292.924 18.166  104.445   12.784  62.669    17.941  147.527   18.219  223.575 34.335  347.775 21.810  -124.1997      40.67605 
1 1 1 1   13  10 o 370.142 30.831  168.860   27.301  168.860   27.301  0.0000    0.0000  370.142 30.831  ?       ?       0.000000       30.83128 
1 1 1 1   13  11 o 154.309 14.569  29.099    5.3631  19.908    7.5033  38.699    7.6685  125.510 25.630  177.654 18.134  -52.14441      31.39622 
1 1 1 1   13  12 o 354.736 20.453  153.603   17.442  101.843   24.511  206.699   24.826  284.747 36.493  410.600 25.165  -125.8521      44.32833 
1 1 1 1   13  13 o 692.876 51.249  616.392   85.121  0.0000    0.0000  616.392   85.121  ?       ?       692.876 51.249  0.000000       51.24908 
1 1 1 1   13  14 f 90.751  16.408  10.317    3.4625  6.2252    4.7467  14.970    5.0619  72.503  23.627  109.116 19.950  -36.61243      30.92314 
1 1 1 1   13  15 o 337.921 20.119  140.133   16.339  92.734    22.931  189.013   23.287  269.400 36.171  391.067 24.792  -121.6676      43.85179 
1 1 1 1   13  16 o 93.131  21.172  11.064    4.6521  11.064    4.6521  0.0000    0.0000  93.131  21.172  ?       ?       0.000000       21.17163 
1 1 1 1   13  17 o 150.840 14.032  27.951    5.0513  24.386    7.0605  31.690    7.2298  139.049 21.744  159.576 19.148  -20.52695      28.97327 
1 1 1 1   13  18 o 57.498  17.459  4.0842    2.6360  4.0506    3.1853  4.1572    4.6953  58.604  19.369  63.767  23.352  -5.162899      30.33910 
1 1 1 1   13  19 o 238.476 33.284  74.598    18.642  0.0000    0.0000  74.598    18.642  ?       ?       238.476 33.284  0.000000       33.28402 
1 1 1 1   13  20 o 377.947 23.419  180.129   21.264  121.473   29.937  239.859   30.210  295.330 43.270  431.378 29.179  -136.0481      52.18932 
1 1 1 1   13  21 f 274.058 18.628  93.841    12.252  63.958    17.305  123.877   17.349  217.450 34.082  312.257 23.179  -94.80692      41.21671 
1 1 1 1   13  22 o 117.370 21.951  17.939    5.9914  17.939    5.9914  0.0000    0.0000  117.370 21.951  ?       ?       0.000000       21.95090 
1 1 1 1   13  23 o 152.794 15.025  29.171    5.4709  23.817    8.2276  33.413    7.3248  133.256 26.508  162.025 19.092  -28.76831      32.66714 
1 1 1 1   13  24 o 180.921 20.059  41.998    8.6146  0.0000    0.0000  41.998    8.6146  ?       ?       180.921 20.059  0.000000       20.05941 
1 1 1 1   14  0  o 942.190 37.267  1090.13   84.602  1111.47   119.904 1068.97   119.389 943.347 52.859  924.577 53.718  18.76978       75.36375 
1 1 1 1   14  1  o 397.491 19.169  191.905   18.341  185.098   23.301  202.992   29.739  389.528 24.907  406.972 30.489  -17.44403      39.36968 
1 1 1 1   14  2  o 749.328 36.988  688.772   66.707  703.677   94.689  674.086   93.990  751.399 52.528  735.005 53.330  16.39478       74.85571 
1 1 1 1   14  3  o 1255.24 91.063  2067.31   274.084 2067.31   274.084 0.0000    0.0000  1255.24 91.063  ?       ?       0.000000       91.06260 
1 1 1 1   14  4  o 928.998 45.778  1066.88   102.357 1024.82   144.952 1108.71   144.557 898.312 67.327  936.513 64.327  -38.20105      93.11729 
1 1 1 1   14  5  o 167.046 11.671  33.899    4.6770  25.591    8.0417  38.146    5.7494  143.221 24.113  177.068 13.552  -33.84756      27.66073 
1 1 1 1   14  6  o 751.815 53.895  709.787   97.173  0.0000    0.0000  709.787   97.173  ?       ?       751.815 53.895  0.000000       53.89452 
1 1 1 1   14  7  f 269.095 17.081  88.099    11.040  83.945    15.664  92.199    15.561  261.434 25.127  274.338 23.728  -12.90393      34.56046 
1 1 1 1   14  8  o 439.590 23.965  235.870   25.337  163.853   35.805  308.108   35.860  361.703 41.769  501.179 29.771  -139.4765      51.29340 
1 1 1 1   14  9  o 197.166 23.359  47.970    10.903  47.970    10.903  0.0000    0.0000  197.166 23.359  ?       ?       0.000000       23.35938 
1 1 1 1   14  10 o 523.075 32.268  337.451   40.551  244.514   49.554  525.837   70.552  439.301 47.477  647.077 45.451  -207.7758      65.72541 
1 1 1 1   14  11 o 476.811 25.702  278.803   29.477  204.989   41.612  353.150   41.762  402.533 43.510  534.383 32.525  -131.8495      54.32294 
1 1 1 1   14  12 o 358.332 29.228  159.088   25.066  0.0000    0.0000  159.088   25.066  ?       ?       358.332 29.228  0.000000       29.22784 
1 1 1 1   14  13 o 466.714 25.406  268.486   28.519  174.322   40.195  363.939   40.469  366.614 46.455  540.895 31.122  -174.2808      55.91664 
1 1 1 1   14  14 o 258.802 17.114  81.988    10.633  53.852    14.925  110.991   15.153  205.875 30.987  300.313 21.033  -94.43758      37.45137 
1 1 1 1   14  15 o 203.123 23.972  51.590    11.530  51.590    11.530  0.0000    0.0000  203.123 23.972  ?       ?       0.000000       23.97249 
1 1 1 1   14  16 o 77.269  17.664  7.5997    3.2232  4.3372    4.2852  11.850    4.8911  63.255  22.418  96.186  21.593  -32.93143      31.12596 
1 1 1 1   14  17 o 110.906 15.312  15.314    3.9906  9.4014    5.3936  22.465    5.9318  85.756  24.708  133.861 18.878  -48.10515      31.09465 
1 1 1 1   14  18 o 155.729 20.881  30.580    7.6529  0.0000    0.0000  30.580    7.6529  ?       ?       155.729 20.881  0.000000       20.88107 
1 1 1 1   14  19 o 197.279 15.514  48.106    7.3297  34.737    10.103  62.964    10.651  163.634 26.477  224.286 19.875  -60.65131      33.10661 
1 1 1 1   14  20 o 347.097 21.887  152.094   18.248  105.321   25.640  200.102   25.976  275.187 39.742  393.439 27.521  -118.2516      48.34115 
1 1 1 1   14  21 o 82.578  22.812  8.9456    4.6984  8.9456    4.6984  0.0000    0.0000  82.578  22.812  ?       ?       0.000000       22.81221 
1 1 1 1   14  22 o 237.386 17.399  70.708    9.9024  46.018    13.905  96.114    14.105  182.528 32.758  274.345 21.467  -91.81679      39.16542 
1 1 1 1   14  23 o 157.675 19.775  31.923    7.3627  -1.3726   12.444  49.855    9.1326  75.152  33.577  197.709 19.382  -122.5571      38.76957 
1 1 1 1   15  0  o 337.482 15.053  138.067   12.233  143.261   17.634  133.247   16.986  343.060 21.398  330.807 21.383  12.25287       30.25029 
1 1 1 1   15  1  o 880.376 43.038  955.214   91.198  988.379   129.452 922.535   128.502 886.606 60.847  855.408 62.658  31.19733       87.34069 
1 1 1 1   15  2  o 172.395 22.415  36.661    9.1086  36.661    9.1086  0.0000    0.0000  172.395 22.415  ?       ?       0.000000       22.41543 
1 1 1 1   15  3  o 663.915 32.800  539.756   52.411  554.553   75.758  526.174   72.584  667.924 47.287  650.841 46.500  17.08356       66.31972 
1 1 1 1   15  4  o 885.829 43.685  971.247   93.136  1002.50   132.002 940.264   131.429 889.105 61.882  859.666 63.780  29.43933       88.86703 
1 1 1 1   15  5  o 512.638 38.273  324.991   47.026  0.0000    0.0000  324.991   47.026  ?       ?       512.638 38.273  0.000000       38.27309 
1 1 1 1   15  6  o 662.060 38.572  541.840   61.385  570.614   106.456 527.506   75.135  664.025 67.336  648.916 48.306  15.10913       82.87043 
1 1 1 1   15  7  o 164.901 15.055  33.207    5.9276  26.894    8.3985  39.474    8.3672  146.667 24.588  179.259 19.656  -32.59219      31.47902 
1 1 1 1   15  8  o 213.484 23.885  56.201    12.099  56.201    12.099  0.0000    0.0000  213.484 23.885  ?       ?       0.000000       23.88471 
1 1 1 1   15  9  o 188.842 15.348  43.514    6.9369  31.608    9.7708  55.615    9.8501  158.764 26.420  213.056 19.361  -54.29210      32.75436 
1 1 1 1   15  10 f 272.148 17.685  90.365    11.557  62.097    16.229  119.447   16.461  222.556 31.049  312.233 21.977  -89.67720      38.03974 
1 1 1 1   15  11 o 79.091  22.267  7.8523    4.4311  0.0000    0.0000  7.8523    4.4311  ?       ?       79.091  22.267  0.000000       22.26745 
1 1 1 1   15  12 o 430.920 23.963  228.639   24.831  167.688   35.037  290.153   35.198  361.931 40.808  482.838 30.348  -120.9072      50.85589 
1 1 1 1   15  13 o 196.307 15.643  47.202    7.3524  30.649    10.279  64.541    10.521  154.910 28.536  228.997 19.207  -74.08719      34.39794 
1 1 1 1   15  14 f 261.598 26.289  85.724    16.378  85.724    16.378  0.0000    0.0000  261.598 26.289  ?       ?       0.000000       26.28873 
1 1 1 1   15  15 o 325.311 19.948  130.701   15.591  92.132    21.929  170.129   22.172  266.557 34.915  369.006 25.036  -102.4492      42.96373 
1 1 1 1   15  16 o 50.380  17.868  2.7189    2.7230  -0.5998   3.3801  8.8539    4.5957  41.268  18.004  83.059  22.407  -41.79173      28.74359 
1 1 1 1   15  17 o 139.770 16.441  24.308    5.4420  0.0000    0.0000  24.308    5.4420  ?       ?       139.770 16.441  0.000000       16.44148 
1 1 1 1   15  18 o 79.227  16.472  8.0061    3.0477  5.6733    3.9877  11.283    4.7259  67.811  21.617  93.306  21.432  -25.49510      30.43988 
1 1 1 1   15  19 o 112.666 14.831  15.872    3.9362  6.6547    5.3275  26.952    5.8412  74.097  25.059  146.722 16.792  -72.62508      30.16525 
1 1 1 1   15  20 o 228.538 26.709  68.315    14.459  68.315    14.459  0.0000    0.0000  228.538 26.709  ?       ?       0.000000       26.70902 
1 1 1 1   15  21 o 70.610  17.788  6.4698    3.0305  4.9120    3.9060  8.8254    4.8032  63.692  21.457  81.832  23.233  -18.13996      31.62574 
1 1 1 1   15  22 o 155.125 18.804  30.725    6.8987  27.516    8.0581  39.532    13.349  144.298 23.972  166.852 34.287  -22.55307      41.83573 
1 1 1 1   16  0  o 475.921 19.432  274.990   22.281  277.872   31.795  272.210   31.232  477.006 27.729  472.146 27.518  4.859833       39.06589 
1 1 1 1   16  1  o 491.591 29.608  295.693   34.976  295.693   34.976  0.0000    0.0000  491.591 29.608  ?       ?       0.000000       29.60766 
1 1 1 1   16  2  o 517.827 26.713  327.366   33.282  333.425   47.485  321.516   46.662  519.619 38.118  510.195 38.160  9.424255       53.93619 
1 1 1 1   16  3  o 485.127 25.481  287.279   29.739  280.419   42.381  293.933   41.740  476.322 37.148  488.168 35.662  -11.84546      51.49523 
1 1 1 1   16  4  o 698.068 49.948  611.358   83.622  0.0000    0.0000  611.358   83.622  ?       ?       698.068 49.948  0.000000       49.94822 
1 1 1 1   16  5  o 267.685 17.854  87.283    11.472  64.926    16.297  109.243   16.152  228.470 30.291  298.882 22.550  -70.41188      37.76368 
1 1 1 1   16  6  o 220.491 19.673  59.507    10.363  -0.4264   17.964  89.398    12.686  98.267  42.183  270.624 19.549  -172.3574      46.49295 
1 1 1 1   16  7  o 656.739 52.801  548.965   83.012  548.965   83.012  0.0000    0.0000  656.739 52.801  ?       ?       0.000000       52.80087 
1 1 1 1   16  8  o 796.287 41.701  793.472   79.888  540.101   113.005 1046.61   112.952 631.397 75.637  906.273 51.841  -274.8765      91.69721 
1 1 1 1   16  9  o 188.951 15.575  43.624    7.0416  35.690    10.015  51.382    9.9027  168.932 25.337  204.372 20.340  -35.43964      32.49092 
1 1 1 1   16  10 o 218.968 22.945  59.310    11.950  0.0000    0.0000  59.310    11.950  ?       ?       218.968 22.945  0.000000       22.94491 
1 1 1 1   16  11 o 185.332 15.972  42.096    7.0768  27.679    10.052  56.266    9.9652  147.016 29.348  213.764 19.525  -66.74884      35.24958 
1 1 1 1   16  12 o 172.686 15.738  36.614    6.4893  34.046    9.1629  39.199    9.1917  164.679 23.731  177.378 21.931  -12.69852      32.31297 
1 1 1 1   16  13 o 410.013 35.996  215.621   35.270  215.621   35.270  0.0000    0.0000  410.013 35.996  ?       ?       0.000000       35.99619 
1 1 1 1   16  14 o 471.400 26.342  278.493   29.859  217.780   42.169  339.544   42.286  403.644 43.984  514.271 34.254  -110.6270      55.74854 
1 1 1 1   16  15 o 37.638  16.481  -0.6156   2.8557  0.4739    3.4775  -2.8717   5.0042  45.186  18.939  45.647  20.758  -0.4610710     28.10002 
1 1 1 1   16  16 o 167.370 22.880  35.562    9.0034  0.0000    0.0000  35.562    9.0034  ?       ?       167.370 22.880  0.000000       22.87991 
1 1 1 1   16  17 o 335.816 20.744  141.111   16.736  93.514    23.389  191.048   23.957  262.323 38.040  387.337 25.766  -125.0138      45.94485 
1 1 1 1   16  18 o 173.977 15.765  37.635    6.5499  22.673    8.8825  55.466    9.6970  129.983 29.039  210.062 19.338  -80.07976      34.88829 
1 1 1 1   16  19 o 117.713 21.974  18.033    6.0152  18.033    6.0152  0.0000    0.0000  117.713 21.974  ?       ?       0.000000       21.97414 
1 1 1 1   16  20 o 134.239 15.435  22.610    4.9112  15.730    6.6943  30.628    7.2271  108.086 25.977  154.788 19.792  -46.70200      32.65802 
1 1 1 1   16  21 o 139.835 15.075  24.532    5.0088  15.120    6.8127  35.606    7.3895  105.325 26.747  167.245 18.616  -61.92017      32.58761 
1 1 1 1   17  0  o 268.719 26.574  88.787    17.015  88.787    17.015  0.0000    0.0000  268.719 26.574  ?       ?       0.000000       26.57443 
1 1 1 1   17  1  o 394.291 18.437  188.926   17.502  186.844   29.060  190.112   21.924  389.708 31.146  394.782 23.104  -5.073792      38.78009 
1 1 1 1   17  2  o 355.838 20.208  154.210   17.289  151.893   24.869  156.377   24.051  351.373 29.591  356.872 28.143  -5.499420      40.83680 
1 1 1 1   17  3  o 784.527 44.927  767.430   84.738  0.0000    0.0000  767.430   84.738  ?       ?       784.527 44.927  0.000000       44.92702 
1 1 1 1   17  4  o 398.934 23.224  194.389   22.271  144.717   31.677  242.936   31.317  340.021 39.312  444.665 29.335  -104.6441      49.05104 
1 1 1 1   17  5  o 257.034 17.902  80.570    11.040  49.787    15.708  110.616   15.519  198.501 34.000  300.773 21.514  -102.2719      40.23439 
1 1 1 1   17  6  o 664.426 54.463  565.976   86.597  565.976   86.597  0.0000    0.0000  664.426 54.463  ?       ?       0.000000       54.46315 
1 1 1 1   17  7  o 561.141 30.611  388.877   41.313  248.759   58.492  528.359   58.359  436.051 56.919  650.896 37.294  -214.8453      68.04867 
1 1 1 1   17  8  o 119.190 16.369  17.580    4.5859  14.180    6.5661  20.819    6.4077  105.438 25.968  128.945 21.329  -23.50702      33.60461 
1 1 1 1   17  9  o 241.771 24.115  72.430    13.888  0.0000    0.0000  72.430    13.888  ?       ?       241.771 24.115  0.000000       24.11508 
1 1 1 1   17  10 o 190.805 16.069  44.632    7.3333  29.325    10.275  60.527    10.470  151.345 29.178  221.631 19.775  -70.28603      35.24744 
1 1 1 1   17  11 o 130.919 16.111  21.203    4.9851  15.030    7.2820  26.648    6.8388  107.957 27.779  146.182 19.893  -38.22512      34.16790 
1 1 1 1   17  12 o 308.914 19.426  117.620   14.414  84.468    20.373  150.847   20.396  256.073 33.777  347.991 24.433  -91.91721      41.68780 
1 1 1 1   17  13 o 193.620 24.793  47.400    11.324  47.400    11.324  0.0000    0.0000  193.620 24.793  ?       ?       0.000000       24.79285 
1 1 1 1   17  14 o 116.355 17.362  16.979    4.7281  4.8877    6.5438  30.187    6.8391  71.985  27.325  155.509 18.584  -83.52341      33.04593 
1 1 1 1   17  15 o 396.001 33.186  204.678   31.436  0.0000    0.0000  204.678   31.436  ?       ?       396.001 33.186  0.000000       33.18631 
1 1 1 1   17  16 o 272.037 18.407  92.108    12.018  66.471    16.811  118.907   17.188  224.085 31.980  306.508 23.404  -82.42296      39.62939 
1 1 1 1   17  17 o 356.996 22.067  161.229   18.926  106.108   26.562  218.070   26.973  274.064 41.437  410.443 27.377  -136.3787      49.66390 
1 1 1 1   17  18 f 206.583 25.310  55.528    12.360  55.528    12.360  0.0000    0.0000  206.583 25.310  ?       ?       0.000000       25.31039 
1 1 1 1   17  19 o 300.697 19.747  114.487   14.256  81.974    19.976  148.235   20.352  242.408 35.159  337.560 25.154  -95.15207      43.23059 
1 1 1 1   17  20 o 91.697  17.006  10.817    3.6263  8.5662    4.6913  14.158    5.7158  80.467  22.999  102.967 23.511  -22.50059      32.88960 
1 1 1 1   18  0  o 44.422  18.507  0.4807    3.2909  1.7057    5.5368  -0.1885   4.0922  59.961  24.388  47.186  20.192  12.77482       31.66223 
1 1 1 1   18  1  o 529.994 26.961  343.673   34.385  368.387   49.251  320.172   48.027  545.375 37.636  507.600 39.502  37.77505       54.56075 
1 1 1 1   18  2  o 300.353 20.200  110.097   14.562  0.0000    0.0000  110.097   14.562  ?       ?       300.353 20.200  0.000000       20.19967 
1 1 1 1   18  3  o 713.131 36.058  629.207   61.878  626.385   87.940  631.975   87.083  702.263 52.243  705.927 51.450  -3.663574      73.32412 
1 1 1 1   18  4  o 631.042 34.789  493.091   52.796  314.467   74.880  669.678   74.451  487.896 65.202  731.409 42.344  -243.5137      77.74490 
1 1 1 1   18  5  o 99.478  20.933  12.503    4.8679  9.8560    5.7897  18.886    8.9917  88.764  25.606  121.548 30.652  -32.78375      39.94049 
1 1 1 1   18  6  o 350.579 32.655  153.407   27.321  153.407   27.321  0.0000    0.0000  350.579 32.655  ?       ?       0.000000       32.65472 
1 1 1 1   18  7  o 586.274 32.251  428.128   45.473  309.888   64.432  545.470   64.186  483.377 56.262  656.104 40.723  -172.7263      69.45326 
1 1 1 1   18  8  o 152.228 21.862  28.947    7.8044  0.0000    0.0000  28.947    7.8044  ?       ?       152.228 21.862  0.000000       21.86190 
1 1 1 1   18  9  o 226.827 18.789  63.315    10.197  57.262    17.760  66.292    12.454  210.243 36.302  231.170 22.603  -20.92694      42.76411 
1 1 1 1   18  10 o 316.246 19.926  123.205   15.136  80.675    21.444  165.436   21.368  249.340 36.721  364.902 24.396  -115.5620      44.08658 
1 1 1 1   18  11 o 183.379 15.840  41.385    6.9442  30.018    9.8350  52.684    9.8061  152.741 27.690  206.004 19.967  -53.26366      34.13860 
1 1 1 1   18  12 o 240.996 26.655  73.622    15.250  73.622    15.250  0.0000    0.0000  240.996 26.655  ?       ?       0.000000       26.65494 
1 1 1 1   18  13 f 200.452 16.846  49.689    8.0769  30.245    11.246  70.400    11.607  151.115 31.833  237.617 20.432  -86.50136      37.82562 
1 1 1 1   18  14 o 207.482 23.793  54.667    11.703  0.0000    0.0000  54.667    11.703  ?       ?       207.482 23.793  0.000000       23.79279 
1 1 1 1   18  15 o 266.502 18.588  88.548    11.885  52.937    16.689  125.193   16.929  196.701 36.486  314.928 22.412  -118.2272      42.81993 
1 1 1 1   18  16 o 110.494 15.611  15.350    4.0485  11.925    5.8370  18.524    5.6201  94.907  25.095  120.184 20.077  -25.27740      32.13829 
1 1 1 1   18  17 o 149.378 24.797  29.258    8.6290  29.258    8.6290  0.0000    0.0000  149.378 24.797  ?       ?       0.000000       24.79654 
1 1 1 1   18  18 o 43.304  16.861  1.5218    2.5359  2.0287    3.4216  0.9041    3.7773  49.917  19.542  47.725  19.851  2.191776       27.85586 
1 1 1 1   18  19 o 58.386  18.374  4.2685    2.8894  1.8148    3.6728  8.2532    4.6804  50.238  20.063  79.123  23.082  -28.88507      30.58211 
1 1 1 1   19  0  o 276.793 18.073  93.381    12.011  102.965   17.612  85.048    16.423  289.399 25.467  262.650 26.251  26.74841       36.57470 
1 1 1 1   19  1  o 347.412 28.374  148.738   23.591  0.0000    0.0000  148.738   23.591  ?       ?       347.412 28.374  0.000000       28.37363 
1 1 1 1   19  2  o 704.204 31.485  611.333   53.393  654.370   86.264  584.606   67.980  717.403 50.122  683.458 41.393  33.94531       65.00455 
1 1 1 1   19  3  o 529.113 28.060  344.622   35.716  339.650   50.981  349.415   50.052  519.642 40.969  527.807 39.567  -8.164612      56.95609 
1 1 1 1   19  4  o 497.099 28.409  305.083   33.952  203.034   48.297  404.793   47.740  394.650 51.951  569.727 34.876  -175.0771      62.57131 
1 1 1 1   19  5  o 227.714 26.382  64.592    14.236  64.592    14.236  0.0000    0.0000  227.714 26.382  ?       ?       0.000000       26.38222 
1 1 1 1   19  6  o 183.454 13.600  41.079    5.9805  26.802    9.8340  49.458    7.5337  144.680 29.163  201.060 15.643  -56.37944      33.09338 
1 1 1 1   19  7  o 125.310 16.511  19.455    4.8736  17.824    7.1181  20.894    6.6866  117.973 25.719  128.694 22.331  -10.72086      34.06074 
1 1 1 1   19  8  o 151.455 22.413  28.812    7.9483  0.0000    0.0000  28.812    7.9483  ?       ?       151.455 22.413  0.000000       22.41345 
1 1 1 1   19  9  o 139.815 14.436  24.069    4.8029  25.079    8.0917  23.519    5.9679  140.253 24.804  137.340 18.466  2.913147       30.92359 
1 1 1 1   19  10 o 142.037 16.073  24.982    5.4150  19.412    7.8217  30.108    7.5041  122.235 27.205  154.972 20.564  -32.73723      34.10292 
1 1 1 1   19  11 o 101.806 24.925  13.457    6.0760  13.457    6.0760  0.0000    0.0000  101.806 24.925  ?       ?       0.000000       24.92458 
1 1 1 1   19  12 o 503.491 28.970  323.756   35.065  221.684   49.625  425.534   49.554  391.125 53.993  568.787 36.276  -177.6620      65.04769 
1 1 1 1   19  13 f 142.697 21.723  25.954    7.2478  1.0073    11.849  40.869    9.1616  79.515  34.199  179.773 21.537  -100.2578      40.41526 
1 1 1 1   19  14 o 46.761  19.858  0.2700    3.9047  4.6082    6.2462  -2.5128   5.0027  69.598  26.630  46.072  20.874  23.52602       33.83584 
1 1 1 1   19  15 o 251.046 21.873  80.098    13.125  5.3842    22.463  118.826   16.173  106.583 46.457  305.977 22.041  -199.3935      51.42076 
1 1 1 1   19  16 o 141.802 16.902  25.323    5.6726  17.545    7.7625  34.237    8.3101  113.707 28.371  163.223 21.620  -49.51574      35.66956 
1 1 1 1   19  17 o 144.436 20.208  26.827    6.8540  18.806    8.1945  45.508    12.505  116.927 29.135  183.523 29.202  -66.59575      41.25059 
1 1 1 1   20  0  o 958.171 56.459  1185.16   130.026 0.0000    0.0000  1185.16   130.026 ?       ?       958.171 56.459  0.000000       56.45931 
1 1 1 1   20  1  o 322.932 17.292  127.100   13.432  150.125   22.690  114.677   16.667  348.724 27.165  305.603 22.753  43.12115       35.43491 
1 1 1 1   20  2  o 380.727 18.448  176.887   16.907  197.343   28.087  165.264   21.172  398.987 29.365  366.579 24.055  32.40753       37.95992 
1 1 1 1   20  3  o 459.986 25.315  260.755   28.004  252.589   40.077  268.547   39.147  447.315 37.454  462.408 35.334  -15.09299      51.49096 
1 1 1 1   20  4  o 222.462 27.143  61.943    14.277  61.943    14.277  0.0000    0.0000  222.462 27.143  ?       ?       0.000000       27.14333 
1 1 1 1   20  5  o 417.480 22.690  214.732   22.784  219.070   39.830  212.622   27.777  412.818 40.485  413.246 28.007  -0.4277649     49.22791 
1 1 1 1   20  6  o 102.805 15.876  13.175    3.8135  8.2799    6.4492  15.807    4.7288  83.315  27.561  112.368 18.042  -29.05293      32.94107 
1 1 1 1   20  7  o 446.927 35.909  256.265   38.420  0.0000    0.0000  256.265   38.420  ?       ?       446.927 35.909  0.000000       35.90920 
1 1 1 1   20  8  f 298.384 19.810  110.042   14.190  74.466    20.264  144.267   19.876  238.424 36.353  339.874 24.385  -101.4504      43.77421 
1 1 1 1   20  9  o 187.570 16.524  43.429    7.4064  32.958    10.720  52.991    10.245  159.435 28.915  206.070 20.880  -46.63484      35.66588 
1 1 1 1   20  10 o 177.741 25.462  40.359    10.614  40.359    10.614  0.0000    0.0000  177.741 25.462  ?       ?       0.000000       25.46227 
1 1 1 1   20  11 o 329.767 21.028  135.809   16.654  91.692    23.638  179.299   23.469  260.355 38.788  375.856 26.024  -115.5011      46.70982 
1 1 1 1   20  12 o 136.492 15.758  23.215    5.0974  15.476    7.7271  29.177    6.7826  107.793 29.043  152.284 18.851  -44.49156      34.62441 
1 1 1 1   20  13 o 222.213 25.051  63.616    13.205  0.0000    0.0000  63.616    13.205  ?       ?       222.213 25.051  0.000000       25.05110 
1 1 1 1   20  14 o 165.793 17.788  34.568    7.0085  17.878    10.011  50.608    9.8147  113.874 33.901  199.660 20.659  -85.78642      39.69989 
1 1 1 1   20  15 o 74.713  21.389  7.2651    4.0544  8.6882    5.2685  5.1984    6.3489  81.504  24.668  71.066  26.929  10.43864       36.52018 
1 1 1 1   20  16 o 112.745 25.928  17.142    6.9101  17.142    6.9101  0.0000    0.0000  112.745 25.928  ?       ?       0.000000       25.92826 
1 1 1 1   21  0  o 449.024 23.732  247.769   25.635  225.177   52.702  254.772   29.340  413.080 54.149  454.216 26.876  -41.13620      60.45176 
1 1 1 1   21  1  o 149.564 14.030  27.394    5.0070  31.499    8.1192  24.875    6.3604  159.027 21.714  141.554 19.098  17.47308       28.91805 
1 1 1 1   21  2  o 150.313 14.444  27.704    5.1771  28.121    9.2771  27.516    6.2389  148.790 26.812  149.224 17.660  -0.4339447     32.10530 
1 1 1 1   21  3  o 46.931  21.149  -2.4990   5.0554  -2.4990   5.0554  0.0000    0.0000  46.931  21.149  ?       ?       0.000000       21.14940 
1 1 1 1   21  4  o 425.262 25.579  224.665   26.140  154.572   37.306  292.267   36.637  341.320 46.479  481.717 31.679  -140.3962      56.24813 
1 1 1 1   21  5  o 385.875 19.733  183.286   18.322  121.250   30.046  220.010   23.117  303.015 42.217  421.525 22.801  -118.5102      47.98042 
1 1 1 1   21  6  f 469.046 37.340  285.267   41.934  0.0000    0.0000  285.267   41.934  ?       ?       469.046 37.340  0.000000       37.33984 
1 1 1 1   21  7  o 126.207 14.737  19.707    4.4060  17.931    7.8815  20.514    5.3138  117.150 28.207  128.149 17.643  -10.99847      33.27011 
1 1 1 1   21  8  o 153.944 16.651  29.401    6.0901  20.644    8.9970  36.806    8.2739  125.066 30.152  171.387 20.396  -46.32101      36.40249 
1 1 1 1   21  9  o 73.338  25.645  6.1588    5.5941  6.1588    5.5941  0.0000    0.0000  73.338  25.645  ?       ?       0.000000       25.64478 
1 1 1 1   21  10 o 82.224  19.584  8.7187    3.8317  8.7980    5.5300  8.6454    5.3140  82.979  25.306  82.184  24.753  0.7959595      35.39923 
1 1 1 1   21  11 o 205.799 17.585  52.810    8.6535  29.646    12.171  76.489    12.306  146.764 34.869  246.441 20.880  -99.67708      40.64250 
1 1 1 1   21  12 o 96.026  25.779  12.235    6.1013  0.0000    0.0000  12.235    6.1013  ?       ?       96.026  25.779  0.000000       25.77909 
1 1 1 1   21  13 o 297.706 20.398  111.986   14.572  76.937    20.702  146.409   20.516  234.116 37.923  336.535 25.440  -102.4191      45.66543 
1 1 1 1   21  14 o 224.900 18.385  63.782    9.8955  46.291    13.889  81.812    14.102  183.175 32.603  251.642 23.483  -68.46716      40.17959 
1 1 1 1   21  15 o 83.257  25.752  9.1262    5.7016  9.1262    5.7016  0.0000    0.0000  83.257  25.752  ?       ?       0.000000       25.75188 
1 1 1 1   22  0  o 313.535 27.238  122.522   20.413  119.608   29.162  125.323   28.584  304.009 40.758  312.264 38.747  -8.255585      56.23662 
1 1 1 1   22  1  o 494.895 26.610  304.259   31.677  317.817   45.539  291.549   44.092  498.551 38.124  477.060 38.613  21.49127       54.26244 
1 1 1 1   22  2  o 632.205 50.744  535.704   76.800  535.704   76.800  0.0000    0.0000  632.205 50.744  ?       ?       0.000000       50.74393 
1 1 1 1   22  3  o 69.444  21.151  5.9735    3.8649  2.7773    5.4614  9.1800    5.4702  62.196  24.585  85.179  24.983  -22.98326      35.05060 
1 1 1 1   22  4  o 48.467  18.704  1.9096    3.0999  1.9310    4.9838  1.8960    3.9588  57.552  23.236  52.686  20.898  4.865555       31.25117 
1 1 1 1   22  5  o 467.117 37.626  284.876   42.073  0.0000    0.0000  284.876   42.073  ?       ?       467.117 37.626  0.000000       37.62563 
1 1 1 1   22  6  o 132.732 17.106  21.970    5.3544  24.796    8.0654  19.743    7.1597  138.893 24.971  123.637 24.849  15.25546       35.22823 
1 1 1 1   22  7  o 76.513  19.744  7.5157    3.6715  -1.4433   4.8325  19.747    5.6465  47.668  21.133  125.034 19.328  -77.36594      28.63866 
1 1 1 1   22  8  o 88.748  26.757  10.144    6.2069  10.144    6.2069  0.0000    0.0000  88.748  26.757  ?       ?       0.000000       26.75698 
1 1 1 1   22  9  o 150.127 17.018  28.172    6.0595  17.871    8.9429  36.915    8.2392  115.172 31.335  170.948 20.364  -55.77530      37.37089 
1 1 1 1   22  10 o 305.181 20.698  117.246   15.160  88.566    21.635  144.912   21.249  254.567 36.224  335.175 26.474  -80.60847      44.86679 
1 1 1 1   22  11 o 204.499 23.999  53.914    11.623  0.0000    0.0000  53.914    11.623  ?       ?       204.499 23.999  0.000000       23.99863 
1 1 1 1   22  12 o 113.681 19.344  16.622    5.1191  6.7457    7.1646  26.923    7.3168  77.711  28.779  144.390 21.657  -66.67891      36.01694 
1 1 1 1   22  13 o 159.000 18.423  32.085    6.9412  17.095    9.9326  46.392    9.7039  110.543 33.954  189.981 21.537  -79.43804      40.20789 
1 1 1 1   23  0  o 297.309 16.609  108.319   11.874  109.457   19.778  107.678   14.848  294.840 28.125  295.122 20.976  -0.2826233     35.08625 
1 1 1 1   23  1  o 175.916 17.315  38.239    7.2587  38.239    7.2587  0.0000    0.0000  175.916 17.315  ?       ?       0.000000       17.31533 
1 1 1 1   23  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   23  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   23  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   23  5  o 304.527 20.206  115.391   14.772  97.221    27.482  122.773   17.517  264.847 44.562  312.601 23.380  -47.75409      50.32285 
1 1 1 1   23  6  o 248.916 18.818  77.088    11.225  52.002    16.251  99.973    15.522  196.567 35.554  281.656 23.028  -85.08884      42.35987 
1 1 1 1   23  7  o 250.156 30.786  82.130    18.201  82.130    18.201  0.0000    0.0000  250.156 30.786  ?       ?       0.000000       30.78611 
1 1 1 1   23  8  o 64.230  19.358  5.2047    3.2492  8.3499    5.4907  3.5098    4.0307  80.858  25.313  58.537  21.602  22.32094       33.27760 
1 1 1 1   23  9  o 170.595 17.953  36.563    7.2832  17.360    10.288  55.859    10.312  112.580 34.551  210.038 20.601  -97.45839      40.22668 
1 1 1 1   23  10 o 265.444 20.914  89.345    13.294  0.0000    0.0000  89.345    13.294  ?       ?       265.444 20.914  0.000000       20.91405 
1 1 1 1   23  11 o 220.471 19.882  61.716    10.469  60.053    18.187  62.540    12.803  204.886 38.173  219.150 24.624  -14.26456      45.42560 
1 1 1 1   23  12 o 129.375 18.576  21.385    5.6359  15.873    8.3777  25.942    7.6171  107.201 30.765  140.730 23.229  -33.52925      38.54931 
1 1 1 1   24  0  o 99.637  27.103  12.870    6.6909  12.870    6.6909  0.0000    0.0000  99.637  27.103  ?       ?       0.000000       27.10272 
1 1 1 1   24  1  o 416.761 24.331  217.434   24.375  209.478   35.201  224.763   33.785  399.984 36.868  416.922 33.856  -16.93726      50.05442 
1 1 1 1   24  2  o 324.196 20.614  130.677   16.051  118.275   23.365  141.759   22.088  301.898 32.572  333.928 27.646  -32.03003      42.72248 
1 1 1 1   24  3  o 276.194 20.187  95.045    13.367  0.0000    0.0000  95.045    13.367  ?       ?       276.194 20.187  0.000000       20.18652 
1 1 1 1   24  4  o 216.464 14.920  57.733    7.7495  47.031    13.217  63.339    9.5663  189.496 29.880  225.874 17.684  -36.37808      34.72070 
1 1 1 1   24  5  o 330.425 18.767  135.885   14.909  102.582   24.967  154.342   18.587  273.798 38.861  350.218 22.096  -76.41962      44.70329 
1 1 1 1   24  6  o 226.089 29.924  67.380    15.933  67.380    15.933  0.0000    0.0000  226.089 29.924  ?       ?       0.000000       29.92449 
1 1 1 1   24  7  o 85.223  26.960  9.3594    6.2127  7.9746    9.0307  10.604    8.5605  85.524  32.182  91.938  31.748  -6.413689      45.20619 
1 1 1 1   24  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   24  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   24  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 1   25  0  o 291.281 19.331  105.343   13.517  104.787   19.729  105.835   18.558  285.656 29.009  288.243 26.981  -2.586792      39.61685 
1 1 1 1   25  1  o 38.218  17.309  -1.8456   3.4360  -6.5506   5.0223  2.2943    4.7111  39.378  18.812  57.185  22.760  -17.80758      29.52829 
1 1 1 1   25  2  o 200.080 24.638  51.175    11.650  0.0000    0.0000  51.175    11.650  ?       ?       200.080 24.638  0.000000       24.63818 
1 1 1 1   25  3  o 139.313 18.637  24.477    6.1113  16.654    9.0639  30.999    8.2753  111.271 32.021  155.594 22.698  -44.32369      39.24937 
1 1 1 1   25  4  o 110.826 16.506  15.488    4.2818  4.7492    6.7199  22.828    5.5557  71.353  27.538  134.674 17.501  -63.32117      32.62884 
1 1 1 1   25  5  o 118.090 32.596  19.130    9.5972  19.130    9.5972  0.0000    0.0000  118.090 32.596  ?       ?       0.000000       32.59621 
1 1 1 1   25  6  f 139.321 18.227  24.572    5.9837  15.381    9.0810  31.625    7.9548  106.348 32.428  157.005 21.555  -50.65680      38.93781 
1 1 1 1   25  7  o 184.850 18.923  43.248    8.3259  23.283    11.831  62.835    11.719  127.645 36.537  221.325 22.232  -93.68033      42.76934 
1 1 1 1   25  8  o 294.021 28.946  115.037   20.281  0.0000    0.0000  115.037   20.281  ?       ?       294.021 28.946  0.000000       28.94613 
1 1 1 1   26  0  o 232.723 16.407  67.090    9.1592  69.005    15.331  66.027    11.422  230.553 28.125  229.074 20.882  1.479584       35.02935 
1 1 1 1   26  1  o 175.619 25.278  39.915    10.409  0.0000    0.0000  39.915    10.409  ?       ?       175.619 25.278  0.000000       25.27799 
1 1 1 1   26  2  o 165.583 18.688  34.530    7.3404  24.227    10.749  43.534    10.048  132.619 33.552  184.284 23.091  -51.66547      40.72991 
1 1 1 1   26  3  o 215.056 15.785  57.437    8.1383  37.787    14.579  66.331    9.8087  163.548 37.697  230.347 17.775  -66.79884      41.67810 
1 1 1 1   26  4  o 277.354 46.920  114.680   30.298  114.680   30.298  0.0000    0.0000  277.354 46.920  ?       ?       0.000000       46.92019 
1 1 1 1   26  5  o 99.212  16.758  12.549    3.8711  12.009    6.3182  12.874    4.8981  94.644  26.569  99.189  21.103  -4.545395      33.93052 
1 1 1 1   26  6  o 312.796 22.455  125.344   16.845  88.099    24.229  160.186   23.435  244.708 42.556  348.255 28.111  -103.5469      51.00253 
1 1 1 1   27  0  o 82.719  33.345  5.5788    10.246  0.0000    0.0000  5.5788    10.246  ?       ?       82.719  33.345  0.000000       33.34465 
1 1 1 1   27  1  o 228.702 21.855  66.609    11.921  54.310    17.447  77.378    16.325  196.277 38.194  242.477 28.427  -46.20030      47.61191 
1 1 1 1   27  2  o 56.799  24.114  0.7341    5.7551  4.7843    7.5555  -4.8636   8.8824  73.373  28.944  59.418  27.261  13.95417       39.76033 
1 1 1 1   27  3  o 63.006  27.276  0.1741    7.6342  0.1741    7.6342  0.0000    0.0000  63.006  27.276  ?       ?       0.000000       27.27580 
1 1 1 1   27  4  o 166.246 19.481  35.192    7.6708  32.496    11.592  37.293    10.232  153.073 32.379  167.934 26.082  -14.86072      41.57734 
1 1 1 1   28  0  o 108.967 29.449  16.232    7.9301  22.204    11.031  9.8453    11.408  125.231 35.089  93.498  35.934  31.73335       50.22464 
1 1 1 1   28  1  o 104.921 27.733  14.939    7.1302  11.877    10.026  18.073    10.142  96.307  34.274  113.622 34.191  -17.31496      48.41216 
1 1 1 2   -31 13 o 299.022 32.432  121.390   23.039  124.668   32.440  118.054   32.725  284.516 48.994  273.806 51.394  10.70901       71.00530 
1 1 1 2   -31 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -31 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 6  o 174.984 21.101  39.187    8.7343  41.709    11.766  36.092    13.036  176.679 28.559  160.572 34.645  16.10722       44.89810 
1 1 1 2   -30 7  o 81.294  34.174  3.6944    11.373  3.6944    11.373  0.0000    0.0000  81.294  34.174  ?       ?       0.000000       34.17369 
1 1 1 2   -30 8  o 102.228 30.436  14.181    8.0694  11.483    11.114  17.188    11.735  97.007  35.858  111.657 37.186  -14.65041      51.65848 
1 1 1 2   -30 9  o 199.832 24.290  51.792    11.478  53.061    15.723  50.343    16.795  195.824 34.518  187.910 38.322  7.913864       51.57629 
1 1 1 2   -30 10 o 142.695 58.062  30.500    31.398  0.0000    0.0000  30.500    31.398  ?       ?       142.695 58.062  0.000000       58.06164 
1 1 1 2   -30 11 o 74.876  29.382  5.1515    7.7507  0.4959    10.504  10.715    11.483  73.393  31.882  95.837  36.239  -22.44315      48.26773 
1 1 1 2   -30 12 o 83.998  31.044  8.0828    8.3292  6.2824    10.804  10.721    13.077  85.008  34.250  98.319  38.287  -13.31081      51.37072 
1 1 1 2   -30 13 o 190.211 36.510  50.796    16.156  50.796    16.156  0.0000    0.0000  190.211 36.510  ?       ?       0.000000       36.51009 
1 1 1 2   -30 14 o 332.029 20.936  139.677   16.697  131.866   21.262  152.244   26.969  316.694 28.100  334.445 33.868  -17.75092      44.00717 
1 1 1 2   -30 15 o 108.500 31.987  16.182    8.9481  12.990    11.122  22.037    15.065  100.609 36.066  123.897 42.138  -23.28825      55.46490 
1 1 1 2   -30 16 o 90.596  37.537  6.3785    13.432  0.0000    0.0000  6.3785    13.432  ?       ?       90.596  37.537  0.000000       37.53678 
1 1 1 2   -30 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -30 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -29 2  o 218.022 20.964  60.516    10.898  64.955    15.171  55.782    15.667  220.854 29.164  201.655 33.345  19.19872       44.29966 
1 1 1 2   -29 3  f 151.868 36.477  32.742    13.206  0.0000    0.0000  32.742    13.206  ?       ?       151.868 36.477  0.000000       36.47709 
1 1 1 2   -29 4  o 186.172 18.210  43.631    8.0804  40.815    11.339  46.537    11.518  175.466 27.683  188.510 26.000  -13.04369      37.97852 
1 1 1 2   -29 5  o 66.414  28.433  0.8596    8.1205  8.0077    11.469  -6.3251   11.499  90.233  35.640  66.946  30.825  23.28710       47.12126 
1 1 1 2   -29 6  o 188.435 35.588  49.110    15.597  49.110    15.597  0.0000    0.0000  188.435 35.588  ?       ?       0.000000       35.58808 
1 1 1 2   -29 7  o 117.641 29.566  18.726    8.3860  25.406    11.430  10.936    12.342  135.113 34.821  98.346  37.481  36.76733       51.15959 
1 1 1 2   -29 8  o 182.043 20.364  41.983    8.7967  55.111    13.290  31.747    11.735  205.193 27.521  152.380 32.866  52.81360       42.86759 
1 1 1 2   -29 9  o 78.897  32.274  4.2971    9.7641  0.0000    0.0000  4.2971    9.7641  ?       ?       78.897  32.274  0.000000       32.27399 
1 1 1 2   -29 10 o 260.703 16.712  84.432    10.463  92.398    14.600  76.021    15.002  269.671 22.634  242.498 26.032  27.17297       34.49572 
1 1 1 2   -29 11 o 98.270  30.204  12.787    7.8582  17.300    9.8960  5.0826    12.929  112.697 33.742  88.387  36.742  24.31086       49.88465 
1 1 1 2   -29 12 o 243.807 28.561  77.833    16.493  77.833    16.493  0.0000    0.0000  243.807 28.561  ?       ?       0.000000       28.56087 
1 1 1 2   -29 13 o 171.495 26.616  38.485    10.663  39.852    11.542  30.528    27.853  173.616 28.527  144.797 56.017  28.81834       62.86222 
1 1 1 2   -29 14 o 174.203 22.285  38.824    9.1580  37.842    12.290  40.049    13.733  167.474 31.554  170.744 34.503  -3.269836      46.75535 
1 1 1 2   -29 15 o 61.578  27.482  -2.2431   8.3122  -2.4842   10.760  -1.8861   13.091  69.930  31.234  77.880  34.640  -7.949875      46.64204 
1 1 1 2   -29 16 o 423.023 32.471  238.454   32.908  195.641   54.596  262.885   41.242  331.064 70.472  434.342 39.771  -103.2784      80.92010 
1 1 1 2   -29 17 o 214.067 22.612  58.577    11.510  62.525    14.636  52.178    18.633  217.816 28.517  189.907 41.778  27.90912       50.58277 
1 1 1 2   -29 18 o 291.125 20.947  107.221   14.624  119.564   18.551  86.958    23.769  304.230 25.491  246.540 41.401  57.68933       48.61911 
1 1 1 2   -29 19 o 102.184 35.902  13.564    10.972  13.564    10.972  0.0000    0.0000  102.184 35.902  ?       ?       0.000000       35.90193 
1 1 1 2   -29 20 o 62.146  28.302  -4.1713   9.3438  -4.1263   12.510  -4.2281   14.053  72.658  32.955  76.927  34.905  -4.269096      48.00403 
1 1 1 2   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -29 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -28 0  o 126.619 19.034  20.470    5.6386  26.841    7.9599  14.052    7.9885  143.368 23.834  101.889 30.271  41.47852       38.52733 
1 1 1 2   -28 1  o 125.407 25.008  20.770    7.3059  34.353    10.422  7.6432    10.245  160.760 27.861  86.923  33.877  73.83678       43.86199 
1 1 1 2   -28 2  o 209.384 35.217  60.148    17.171  0.0000    0.0000  60.148    17.171  ?       ?       209.384 35.217  0.000000       35.21692 
1 1 1 2   -28 3  o 163.910 25.499  35.003    9.7625  43.375    13.920  26.899    13.695  178.486 33.536  137.525 39.292  40.96193       51.65741 
1 1 1 2   -28 4  o 325.326 22.711  134.133   17.726  128.121   24.570  140.658   25.597  309.622 33.397  324.792 33.107  -15.16949      47.02593 
1 1 1 2   -28 5  o 84.655  32.882  6.9592    9.6267  6.9592    9.6267  0.0000    0.0000  84.655  32.882  ?       ?       0.000000       32.88194 
1 1 1 2   -28 6  o 147.467 21.258  27.734    7.3498  21.439    10.074  34.898    10.747  125.388 32.880  162.693 28.395  -37.30453      43.44344 
1 1 1 2   -28 7  o 374.364 24.544  178.160   22.060  189.825   30.515  165.389   31.929  378.188 33.777  348.123 38.641  30.06509       51.32225 
1 1 1 2   -28 8  o 217.150 31.136  62.245    15.857  0.0000    0.0000  62.245    15.857  ?       ?       217.150 31.136  0.000000       31.13559 
1 1 1 2   -28 9  o 266.431 18.649  88.414    11.920  90.276    15.879  86.011    18.041  266.026 25.017  256.901 29.631  9.124756       38.77942 
1 1 1 2   -28 10 o 82.404  31.211  6.9344    8.5259  12.735    11.558  0.0110    12.628  102.390 36.759  80.058  34.865  22.33156       50.66309 
1 1 1 2   -28 11 o 96.656  32.699  11.744    9.0713  12.697    11.896  10.420    14.023  102.790 37.240  101.328 39.592  1.461914       54.35403 
1 1 1 2   -28 12 o 203.174 28.442  53.733    13.570  54.024    15.570  52.812    27.676  201.204 33.210  183.807 56.716  17.39705       65.72372 
1 1 1 2   -28 13 o 143.304 27.715  27.006    9.2416  23.770    11.509  32.882    15.507  131.708 35.426  152.548 41.162  -20.83891      54.30729 
1 1 1 2   -28 14 f 108.265 34.391  15.513    10.101  18.058    13.474  12.247    15.261  116.897 39.848  106.711 41.415  10.18589       57.47229 
1 1 1 2   -28 15 o 101.716 37.440  12.198    12.094  33.378    20.543  0.9622    14.962  150.861 49.152  87.537  38.038  63.32345       62.15149 
1 1 1 2   -28 16 o 163.768 28.843  35.379    10.987  47.672    14.907  20.756    16.258  187.815 34.132  124.274 43.699  63.54146       55.44944 
1 1 1 2   -28 17 o 150.550 26.164  29.621    9.1648  24.130    11.079  41.525    16.311  132.499 34.352  171.350 40.137  -38.85196      52.83054 
1 1 1 2   -28 18 o 263.015 23.291  88.040    14.637  88.040    14.637  0.0000    0.0000  263.015 23.291  ?       ?       0.000000       23.29089 
1 1 1 2   -28 19 o 149.603 26.416  29.419    9.1921  18.402    11.890  45.785    14.492  115.931 37.364  183.185 34.020  -67.25427      50.53143 
1 1 1 2   -28 20 o 64.064  28.250  -1.2387   8.5249  -2.2396   10.569  0.6249    14.422  69.589  31.027  84.761  37.079  -15.17226      48.34856 
1 1 1 2   -28 21 o 140.447 45.762  29.385    17.807  0.0000    0.0000  29.385    17.807  ?       ?       140.447 45.762  0.000000       45.76237 
1 1 1 2   -28 22 o 163.291 28.993  35.744    11.011  53.898    16.575  21.404    14.732  196.347 36.303  122.775 41.669  73.57231       55.26496 
1 1 1 2   -28 23 o 203.627 27.835  54.966    13.326  50.929    16.107  63.721    23.722  190.132 36.416  201.740 49.162  -11.60818      61.18032 
1 1 1 2   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -28 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -27 0  o 155.263 20.968  30.720    7.6590  34.132    10.562  26.936    11.122  160.600 28.274  140.053 33.371  20.54694       43.73814 
1 1 1 2   -27 1  o 83.970  30.934  7.8682    8.2590  0.0000    0.0000  7.8682    8.2590  ?       ?       83.970  30.934  0.000000       30.93376 
1 1 1 2   -27 2  o 280.152 21.764  98.974    14.605  126.001   20.503  71.133    20.809  312.491 27.456  226.438 39.500  86.05276       48.10514 
1 1 1 2   -27 3  o 157.611 23.757  31.911    8.7590  23.930    12.827  38.883    11.989  131.435 38.174  171.477 30.056  -40.04254      48.58595 
1 1 1 2   -27 4  o 158.720 28.711  33.097    10.597  33.097    10.597  0.0000    0.0000  158.720 28.711  ?       ?       0.000000       28.71128 
1 1 1 2   -27 5  o 246.367 21.891  76.323    12.885  83.245    17.891  68.863    18.574  253.214 29.838  227.105 34.998  26.10822       45.99109 
1 1 1 2   -27 6  o 207.919 22.614  54.592    11.169  61.180    15.664  47.778    15.930  216.377 30.858  188.018 36.410  28.35941       47.72767 
1 1 1 2   -27 7  o 218.387 22.992  60.194    11.941  0.0000    0.0000  60.194    11.941  ?       ?       218.387 22.992  0.000000       22.99189 
1 1 1 2   -27 8  o 360.597 18.096  160.717   15.703  153.567   19.540  173.755   26.388  349.811 23.269  367.674 29.988  -17.86313      37.95705 
1 1 1 2   -27 9  o 244.686 24.562  75.747    14.314  78.135    17.936  71.560    23.754  245.352 30.968  226.255 45.071  19.09645       54.68482 
1 1 1 2   -27 10 o 205.100 23.472  53.174    11.414  67.832    15.534  35.975    16.826  229.607 28.644  160.566 42.678  69.04088       51.39929 
1 1 1 2   -27 11 o 88.489  34.176  7.4263    10.355  7.4263    10.355  0.0000    0.0000  88.489  34.176  ?       ?       0.000000       34.17599 
1 1 1 2   -27 12 o 338.944 19.720  142.570   16.067  149.988   20.785  131.556   25.326  344.783 25.143  317.511 33.546  27.27206       41.92212 
1 1 1 2   -27 13 o 196.996 22.621  48.955    10.563  45.706    12.865  55.679    18.506  187.566 29.374  202.287 39.311  -14.72141      49.07313 
1 1 1 2   -27 14 o 162.236 42.176  36.729    16.670  0.0000    0.0000  36.729    16.670  ?       ?       162.236 42.176  0.000000       42.17601 
1 1 1 2   -27 15 o 74.666  30.952  2.7107    9.1392  -1.7576   12.117  8.6077    13.920  76.383  33.681  98.467  39.144  -22.08360      51.64004 
1 1 1 2   -27 16 o 69.446  29.338  1.3391    8.4493  -9.3734   10.636  19.660    13.910  61.222  28.679  121.825 40.483  -60.60263      49.61199 
1 1 1 2   -27 17 o 184.352 27.040  43.907    11.677  43.907    11.677  0.0000    0.0000  184.352 27.040  ?       ?       0.000000       27.04049 
1 1 1 2   -27 18 o 128.553 28.726  21.899    8.6907  18.352    11.669  26.316    13.023  117.051 36.937  138.058 37.918  -21.00741      52.93491 
1 1 1 2   -27 19 o 94.545  31.614  11.273    8.4804  13.222    10.314  7.2063    14.899  102.120 34.863  97.167  39.821  4.952446       52.92584 
1 1 1 2   -27 20 o 160.999 44.820  37.714    18.060  0.0000    0.0000  37.714    18.060  ?       ?       160.999 44.820  0.000000       44.81988 
1 1 1 2   -27 21 o 106.363 33.349  15.116    9.5266  20.707    13.610  9.7461    13.339  122.507 40.014  98.071  38.527  24.43604       55.54673 
1 1 1 2   -27 22 o 66.115  30.334  -5.8397   10.999  -6.8135   15.062  -4.7267   16.102  77.376  35.500  82.450  37.393  -5.073853      51.55983 
1 1 1 2   -27 23 o 197.702 38.603  55.263    17.764  55.263    17.764  0.0000    0.0000  197.702 38.603  ?       ?       0.000000       38.60320 
1 1 1 2   -27 24 o 103.907 39.754  12.904    13.919  16.091    14.481  -25.7863  50.458  111.023 40.951  119.969 57.908  -8.945808      70.92448 
1 1 1 2   -27 25 o 126.962 34.436  22.762    10.820  43.377    14.216  -5.6190   16.680  176.161 34.662  81.852  37.480  94.30921       51.05101 
1 1 1 2   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -26 0  o 295.012 32.924  114.824   23.050  0.0000    0.0000  114.824   23.050  ?       ?       295.012 32.924  0.000000       32.92400 
1 1 1 2   -26 1  o 148.090 18.283  27.488    6.3979  27.145    7.9027  28.139    10.899  145.546 23.274  144.951 32.003  0.5954437      39.57104 
1 1 1 2   -26 2  o 150.848 21.031  28.779    7.4512  26.217    10.489  31.389    10.587  140.185 31.734  154.594 29.441  -14.40956      43.28728 
1 1 1 2   -26 3  o 96.158  36.042  9.9120    11.303  9.9120    11.303  0.0000    0.0000  96.158  36.042  ?       ?       0.000000       36.04151 
1 1 1 2   -26 4  o 83.037  30.114  7.5709    7.7811  1.5030    11.139  13.354    10.874  78.835  33.511  104.091 35.789  -25.25582      49.02934 
1 1 1 2   -26 5  f 358.971 16.061  158.223   13.884  169.055   19.467  147.012   19.806  368.397 21.988  342.378 24.115  26.01913       32.63469 
1 1 1 2   -26 6  o 532.412 36.934  370.194   47.179  0.0000    0.0000  370.194   47.179  ?       ?       532.412 36.934  0.000000       36.93388 
1 1 1 2   -26 7  o 318.403 22.295  126.320   17.030  128.741   23.639  123.708   24.556  316.759 31.321  309.207 33.425  7.552094       45.80687 
1 1 1 2   -26 8  o 166.478 24.272  35.174    9.4683  32.091    12.954  38.710    13.874  155.072 35.385  170.873 34.814  -15.80080      49.63979 
1 1 1 2   -26 9  o 282.991 17.661  98.656    12.006  107.540   17.122  90.062    16.839  292.885 24.438  266.999 26.472  25.88666       36.02699 
1 1 1 2   -26 10 o 224.273 22.659  62.957    12.101  62.957    12.101  0.0000    0.0000  224.273 22.659  ?       ?       0.000000       22.65882 
1 1 1 2   -26 11 o 322.352 16.394  127.545   12.717  130.201   17.028  124.195   19.123  323.612 21.924  314.469 25.404  9.142792       33.55604 
1 1 1 2   -26 12 o 443.319 19.166  242.334   20.464  233.395   26.442  255.686   32.315  431.581 25.491  448.666 30.006  -17.08514      39.37176 
1 1 1 2   -26 13 o 335.604 36.722  147.209   29.268  0.0000    0.0000  147.209   29.268  ?       ?       335.604 36.722  0.000000       36.72239 
1 1 1 2   -26 14 o 94.728  31.523  11.021    8.4334  8.2448    11.301  14.510    12.668  92.949  35.755  109.676 38.574  -16.72761      52.59600 
1 1 1 2   -26 15 o 320.825 18.164  126.945   14.011  124.870   20.020  128.937   19.616  314.400 26.625  320.040 25.601  -5.639313      36.93652 
1 1 1 2   -26 16 o 348.885 22.749  151.931   19.057  151.931   19.057  0.0000    0.0000  348.885 22.749  ?       ?       0.000000       22.74891 
1 1 1 2   -26 17 o 320.497 18.272  126.873   14.079  129.428   19.845  124.284   19.978  320.115 25.900  313.236 26.672  6.878662       37.17747 
1 1 1 2   -26 18 o 356.874 19.906  158.028   17.083  134.281   21.923  194.739   27.258  324.408 28.273  390.431 29.128  -66.02328      40.59312 
1 1 1 2   -26 19 o 169.884 43.053  40.477    17.677  0.0000    0.0000  40.477    17.677  ?       ?       169.884 43.053  0.000000       43.05255 
1 1 1 2   -26 20 o 199.405 21.440  50.052    10.159  55.485    13.589  43.166    15.297  207.290 27.858  178.227 36.773  29.06358       46.13337 
1 1 1 2   -26 21 f 122.603 35.677  20.411    11.195  17.958    15.918  22.812    15.746  119.059 43.087  129.277 43.075  -10.21796      60.92535 
1 1 1 2   -26 22 o 312.932 25.197  124.865   18.876  124.825   24.377  124.924   29.829  306.841 33.448  299.185 42.490  7.656342       54.07563 
1 1 1 2   -26 23 o 90.500  38.444  3.7876    14.643  3.7876    14.643  0.0000    0.0000  90.500  38.444  ?       ?       0.000000       38.44435 
1 1 1 2   -26 24 o 200.121 29.498  53.074    13.825  79.114    19.817  28.385    19.296  240.906 35.104  139.008 47.678  101.8981       59.20699 
1 1 1 2   -26 25 o 116.306 35.848  18.828    11.060  2.3783    17.079  30.710    14.515  92.747  40.466  145.427 40.065  -52.67975      56.94455 
1 1 1 2   -26 26 o 153.156 46.607  36.230    18.771  0.0000    0.0000  36.230    18.771  ?       ?       153.156 46.607  0.000000       46.60705 
1 1 1 2   -26 27 o 246.216 23.217  78.262    13.638  92.822    17.967  58.471    20.947  264.010 28.647  195.529 45.268  68.48027       53.57144 
1 1 1 2   -26 28 o 108.776 37.084  16.642    11.670  18.138    15.669  14.779    17.487  113.898 42.487  109.295 43.733  4.602455       60.97317 
1 1 1 2   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -26 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -25 0  o 136.804 17.031  23.337    5.5033  26.424    7.5797  19.894    8.0034  144.117 22.521  123.222 27.591  20.89497       35.61583 
1 1 1 2   -25 1  o 95.646  25.029  11.866    5.8452  11.407    7.7188  12.484    8.9497  94.924  30.053  99.571  32.442  -4.646568      44.22295 
1 1 1 2   -25 2  o 291.625 30.083  108.794   20.877  108.794   20.877  0.0000    0.0000  291.625 30.083  ?       ?       0.000000       30.08315 
1 1 1 2   -25 3  o 362.231 19.565  162.055   17.046  140.279   21.306  200.787   28.415  333.692 26.668  397.578 29.821  -63.88602      40.00568 
1 1 1 2   -25 4  o 172.998 18.950  37.201    7.7854  39.871    10.670  34.162    11.386  177.135 25.699  162.213 30.184  14.92186       39.64220 
1 1 1 2   -25 5  o 270.627 31.478  93.775    20.183  0.0000    0.0000  93.775    20.183  ?       ?       270.627 31.478  0.000000       31.47842 
1 1 1 2   -25 6  o 201.275 26.132  51.254    12.399  49.214    22.327  52.163    14.908  187.999 48.779  200.972 31.782  -12.97325      58.21969 
1 1 1 2   -25 7  o 236.501 17.221  68.801    9.7650  74.869    14.215  63.378    13.437  244.546 24.403  224.535 25.224  20.01083       35.09636 
1 1 1 2   -25 8  o 306.107 17.855  115.131   13.138  124.104   17.600  103.838   19.744  315.969 23.235  286.568 28.934  29.40109       37.10833 
1 1 1 2   -25 9  o 228.496 24.761  65.452    13.441  65.452    13.441  0.0000    0.0000  228.496 24.761  ?       ?       0.000000       24.76110 
1 1 1 2   -25 10 o 338.106 19.991  140.920   16.245  138.816   20.090  144.894   27.611  333.569 25.132  336.141 34.514  -2.571442      42.69432 
1 1 1 2   -25 11 f 173.422 26.549  38.217    10.762  23.484    14.014  59.402    16.805  133.513 40.194  214.322 33.579  -80.80913      52.37437 
1 1 1 2   -25 12 o 173.801 34.581  39.588    13.999  0.0000    0.0000  39.588    13.999  ?       ?       173.801 34.581  0.000000       34.58074 
1 1 1 2   -25 13 o 457.407 22.966  259.250   25.280  238.461   39.169  274.091   33.096  428.994 38.219  466.463 29.540  -37.46854      48.30444 
1 1 1 2   -25 14 f 236.032 20.945  69.134    11.811  61.574    17.572  75.364    15.953  217.603 34.606  244.190 27.539  -26.58682      44.22633 
1 1 1 2   -25 15 o 154.677 38.032  32.024    14.101  32.024    14.101  0.0000    0.0000  154.677 38.032  ?       ?       0.000000       38.03161 
1 1 1 2   -25 16 o 87.742  31.738  8.4142    8.6357  5.0679    10.982  13.836    13.979  85.687  34.529  110.425 40.315  -24.73800      53.08057 
1 1 1 2   -25 17 o 372.171 19.913  171.109   17.827  161.093   23.207  185.528   27.844  357.635 27.079  381.881 30.453  -24.24628      40.75172 
1 1 1 2   -25 18 o 325.358 33.681  136.819   26.074  0.0000    0.0000  136.819   26.074  ?       ?       325.358 33.681  0.000000       33.68121 
1 1 1 2   -25 19 o 446.486 18.497  245.730   19.895  227.659   27.011  267.159   29.414  425.151 26.447  460.588 26.565  -35.43747      37.48530 
1 1 1 2   -25 20 o 294.369 19.933  107.561   14.083  97.136    18.958  120.396   21.036  275.513 28.933  307.130 28.702  -31.61685      40.75417 
1 1 1 2   -25 21 o 154.288 32.775  31.701    11.831  42.366    15.181  15.205    18.881  177.143 36.705  118.642 46.060  58.50051       58.89628 
1 1 1 2   -25 22 o 95.901  38.038  8.2140    13.115  8.2140    13.115  0.0000    0.0000  95.901  38.038  ?       ?       0.000000       38.03759 
1 1 1 2   -25 23 o 146.743 28.439  28.345    9.7114  47.346    14.934  14.424    12.783  187.773 34.203  108.092 38.675  79.68063       51.62981 
1 1 1 2   -25 24 o 294.293 24.045  110.067   16.935  109.705   21.673  110.635   27.137  288.685 31.613  282.356 41.008  6.329620       51.77911 
1 1 1 2   -25 25 o 88.030  37.324  3.6526    13.757  0.0000    0.0000  3.6526    13.757  ?       ?       88.030  37.324  0.000000       37.32388 
1 1 1 2   -25 26 o 404.489 26.182  211.426   25.430  199.697   32.276  230.630   41.297  383.020 35.301  400.694 43.381  -17.67352      55.92905 
1 1 1 2   -25 27 o 192.676 28.477  49.428    12.848  34.864    19.971  59.713    16.782  149.518 48.444  207.718 34.687  -58.19957      59.58179 
1 1 1 2   -25 28 o 237.900 37.629  80.349    20.894  80.349    20.894  0.0000    0.0000  237.900 37.629  ?       ?       0.000000       37.62862 
1 1 1 2   -25 29 o 73.578  32.733  -1.1178   11.695  -7.3054   17.039  4.3930    16.080  80.112  37.112  91.641  39.629  -11.52892      54.29322 
1 1 1 2   -25 30 o 179.568 31.270  44.867    13.064  46.650    16.884  42.206    20.621  175.350 40.674  158.574 48.961  16.77568       63.65140 
1 1 1 2   -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -24 0  o 186.706 14.590  42.794    6.5241  59.554    9.4961  27.811    8.9787  219.555 18.075  147.190 26.229  72.36485       31.85382 
1 1 1 2   -24 1  o 171.900 14.919  36.322    6.1303  34.867    8.2214  38.144    9.2000  166.969 20.848  174.310 22.377  -7.340759      30.58420 
1 1 1 2   -24 2  o 132.222 23.717  22.264    7.2925  18.800    8.4660  32.224    14.357  120.090 29.433  155.189 38.504  -35.09891      48.46510 
1 1 1 2   -24 3  o 153.095 16.676  28.965    6.0640  34.848    9.5641  25.010    7.8417  166.058 24.599  140.342 24.006  25.71542       34.37177 
1 1 1 2   -24 4  o 388.235 27.389  188.495   25.507  178.716   42.996  193.805   31.684  363.654 50.320  390.105 33.980  -26.45142      60.71895 
1 1 1 2   -24 5  o 302.115 21.257  112.686   15.405  0.0000    0.0000  112.686   15.405  ?       ?       302.115 21.257  0.000000       21.25684 
1 1 1 2   -24 6  o 257.095 17.741  81.116    10.944  110.120   14.943  47.554    16.074  298.876 20.839  191.018 36.180  107.8576       41.75216 
1 1 1 2   -24 7  f 240.516 17.108  70.929    9.8688  65.978    13.109  77.406    14.993  230.202 23.937  249.113 25.279  -18.91084      34.81397 
1 1 1 2   -24 8  o 262.989 20.638  85.268    12.999  85.268    12.999  0.0000    0.0000  262.989 20.638  ?       ?       0.000000       20.63797 
1 1 1 2   -24 9  o 194.646 21.950  47.075    10.135  50.365    12.702  41.310    16.814  200.023 26.992  176.738 40.302  23.28516       48.50565 
1 1 1 2   -24 10 o 736.901 38.488  691.493   68.235  671.962   95.451  711.906   97.582  705.701 56.496  727.086 56.023  -21.38489      79.56387 
1 1 1 2   -24 11 o 557.026 46.645  405.637   62.152  0.0000    0.0000  405.637   62.152  ?       ?       557.026 46.645  0.000000       46.64475 
1 1 1 2   -24 12 o 471.012 27.554  275.971   31.196  258.851   42.830  295.318   45.530  448.907 39.936  479.871 39.654  -30.96448      56.27879 
1 1 1 2   -24 13 o 275.126 22.745  93.701    14.973  92.610    19.765  95.171    22.936  270.760 30.783  272.496 35.724  -1.736145      47.15705 
1 1 1 2   -24 14 o 79.363  33.847  0.6517    11.429  0.6517    11.429  0.0000    0.0000  79.363  33.847  ?       ?       0.000000       33.84726 
1 1 1 2   -24 15 o 119.738 36.502  18.409    11.507  7.3823    12.757  66.556    26.657  95.511  37.630  220.008 51.159  -124.4972      63.50793 
1 1 1 2   -24 16 o 555.117 23.617  381.137   31.578  352.161   42.750  415.936   46.848  526.986 33.779  572.661 34.039  -45.67548      47.95490 
1 1 1 2   -24 17 f 262.374 21.609  85.320    13.567  99.738    18.631  69.045    19.794  281.538 27.772  230.092 36.878  51.44516       46.16562 
1 1 1 2   -24 18 o 433.809 21.300  232.451   22.239  191.938   37.332  254.736   27.688  382.445 41.076  451.994 25.477  -69.54901      48.33537 
1 1 1 2   -24 19 o 394.958 19.170  192.150   18.224  189.001   26.028  195.178   25.526  387.341 28.023  394.243 26.981  -6.902496      38.90055 
1 1 1 2   -24 20 o 110.287 35.211  15.560    10.578  27.524    13.598  -2.7757   16.833  142.950 38.532  89.262  39.514  53.68855       55.19094 
1 1 1 2   -24 21 o 152.178 37.916  31.316    13.879  31.316    13.879  0.0000    0.0000  152.178 37.916  ?       ?       0.000000       37.91623 
1 1 1 2   -24 22 o 166.278 24.537  35.240    9.5545  74.774    15.962  13.165    11.927  241.915 27.837  105.087 37.384  136.8277       46.60996 
1 1 1 2   -24 23 o 369.112 22.635  170.545   20.074  171.081   25.401  169.653   32.760  365.565 29.019  356.358 38.699  9.206482       48.37059 
1 1 1 2   -24 24 o 65.141  30.130  -7.6204   11.166  0.0000    0.0000  -7.6204   11.166  ?       ?       65.141  30.130  0.000000       30.12990 
1 1 1 2   -24 25 o 227.514 22.880  65.611    12.397  70.774    17.731  60.674    17.339  230.947 32.715  212.182 35.073  18.76596       47.96275 
1 1 1 2   -24 26 o 107.019 36.285  14.997    11.170  22.064    14.503  4.6925    17.513  125.923 41.316  97.897  41.830  28.02594       58.79390 
1 1 1 2   -24 27 o 253.214 31.166  85.498    18.651  85.498    18.651  0.0000    0.0000  253.214 31.166  ?       ?       0.000000       31.16578 
1 1 1 2   -24 28 o 130.591 33.099  23.794    10.447  11.105    14.399  37.900    15.182  100.890 39.907  161.655 39.290  -60.76521      56.00183 
1 1 1 2   -24 29 o 72.913  32.249  -0.8363   11.189  5.9355    14.896  -9.6034   16.949  92.324  38.977  78.251  36.508  14.07256       53.40397 
1 1 1 2   -24 30 o 266.093 34.163  98.875    21.441  0.0000    0.0000  98.875    21.441  ?       ?       266.093 34.163  0.000000       34.16317 
1 1 1 2   -24 31 o 154.417 32.457  33.815    11.715  35.990    14.216  29.213    20.681  155.068 38.222  133.362 48.981  21.70586       62.12899 
1 1 1 2   -24 32 o 81.285  34.069  4.8585    11.252  6.5379    14.701  2.4836    17.483  90.835  38.551  90.301  40.105  0.5338287      55.62953 
1 1 1 2   -23 0  o 302.417 19.905  112.733   14.452  142.663   20.307  82.012    20.573  338.412 25.032  252.240 34.702  86.17206       42.78822 
1 1 1 2   -23 1  f 148.115 21.037  27.452    7.3112  27.452    7.3112  0.0000    0.0000  148.115 21.037  ?       ?       0.000000       21.03688 
1 1 1 2   -23 2  o 407.703 16.484  202.978   16.192  205.594   21.135  199.262   25.194  408.695 21.495  400.466 26.203  8.229034       33.89150 
1 1 1 2   -23 3  o 418.827 20.661  215.375   20.827  206.387   26.279  230.554   34.151  407.615 26.854  427.731 33.334  -20.11618      42.80545 
1 1 1 2   -23 4  o 405.537 25.982  203.689   25.304  0.0000    0.0000  203.689   25.304  ?       ?       405.537 25.982  0.000000       25.98184 
1 1 1 2   -23 5  o 416.731 23.999  214.092   24.043  236.690   33.790  190.917   34.218  434.591 32.439  387.915 36.985  46.67642       49.19556 
1 1 1 2   -23 6  o 465.442 20.663  265.395   23.161  299.048   32.957  232.557   32.555  491.223 27.904  431.442 31.471  59.78082       42.06055 
1 1 1 2   -23 7  o 460.655 36.291  267.575   40.034  267.575   40.034  0.0000    0.0000  460.655 36.291  ?       ?       0.000000       36.29058 
1 1 1 2   -23 8  o 531.641 28.817  350.368   36.849  365.072   51.459  334.893   52.790  536.293 40.033  511.525 43.149  24.76810       58.85997 
1 1 1 2   -23 9  o 470.342 22.826  271.657   25.842  253.758   40.374  284.080   33.636  448.037 37.674  478.420 29.261  -30.38281      47.70279 
1 1 1 2   -23 10 o 506.442 32.197  319.991   39.163  0.0000    0.0000  319.991   39.163  ?       ?       506.442 32.197  0.000000       32.19746 
1 1 1 2   -23 11 o 705.966 29.052  617.265   49.410  599.202   68.725  636.591   71.086  686.442 41.666  707.479 41.805  -21.03619      59.02329 
1 1 1 2   -23 12 o 447.482 21.224  245.438   22.863  228.414   30.817  266.281   34.098  428.410 29.985  462.371 30.721  -33.96075      42.92838 
1 1 1 2   -23 13 o 422.576 28.258  221.632   28.663  196.312   35.106  272.260   49.642  393.544 37.399  459.112 45.380  -65.56812      58.80454 
1 1 1 2   -23 14 o 774.791 102.320 960.898   186.718 960.898   186.718 0.0000    0.0000  774.791 102.320 ?       ?       0.000000       102.3195 
1 1 1 2   -23 15 o 285.375 20.837  100.184   14.257  91.702    18.361  113.066   22.626  270.727 28.519  299.721 31.751  -28.99359      42.67859 
1 1 1 2   -23 16 o 340.159 22.785  142.718   18.604  103.640   24.067  200.731   29.324  285.006 35.763  400.474 30.561  -115.4683      47.04198 
1 1 1 2   -23 17 o 359.095 26.361  160.300   22.695  0.0000    0.0000  160.300   22.695  ?       ?       359.095 26.361  0.000000       26.36144 
1 1 1 2   -23 18 o 437.503 21.320  235.582   22.451  221.406   36.841  243.958   28.317  416.130 37.058  442.883 26.607  -26.75259      45.62057 
1 1 1 2   -23 19 o 230.816 24.770  66.623    13.587  69.911    18.996  63.179    19.441  232.737 34.882  219.732 38.024  13.00438       51.59999 
1 1 1 2   -23 20 o 180.071 40.915  43.518    17.382  43.518    17.382  0.0000    0.0000  180.071 40.915  ?       ?       0.000000       40.91532 
1 1 1 2   -23 21 o 190.618 23.047  45.600    10.391  75.896    17.476  29.031    12.924  243.679 30.363  147.566 36.486  96.11327       47.46689 
1 1 1 2   -23 22 f 175.373 27.226  39.393    11.154  33.718    17.283  43.443    14.601  156.568 43.939  181.432 34.597  -24.86388      55.92538 
1 1 1 2   -23 23 o 179.386 43.004  44.489    18.382  0.0000    0.0000  44.489    18.382  ?       ?       179.386 43.004  0.000000       43.00425 
1 1 1 2   -23 24 o 371.660 21.350  172.065   19.076  136.158   30.179  195.959   24.619  318.254 40.171  393.791 26.041  -75.53650      47.87374 
1 1 1 2   -23 25 o 93.078  36.146  8.3695    11.631  6.0579    16.720  10.537    16.191  99.747  41.648  105.968 42.188  -6.220924      59.28262 
1 1 1 2   -23 26 o 265.193 22.866  88.882    14.497  85.145    20.427  92.675    20.577  252.655 34.380  264.742 32.902  -12.08675      47.58737 
1 1 1 2   -23 27 o 186.752 40.889  49.464    17.923  51.209    19.634  40.739    43.903  187.925 44.047  162.708 67.678  25.21675       80.74922 
1 1 1 2   -23 28 o 191.059 27.659  48.041    12.388  32.433    18.515  60.690    16.668  146.988 46.546  211.104 33.847  -64.11562      57.55121 
1 1 1 2   -23 29 f 153.499 46.191  36.294    18.511  0.0000    0.0000  36.294    18.511  ?       ?       153.499 46.191  0.000000       46.19149 
1 1 1 2   -23 30 o 167.860 36.732  40.435    14.471  72.323    29.878  30.663    16.541  202.561 58.088  141.511 43.877  61.05022       72.79726 
1 1 1 2   -23 31 o 232.848 23.579  70.700    13.072  56.523    18.028  86.420    18.983  195.499 39.556  250.109 32.183  -54.60997      50.99452 
1 1 1 2   -23 32 o 152.377 34.087  33.541    12.225  42.243    16.516  22.996    18.182  165.151 41.484  122.076 45.721  43.07506       61.73594 
1 1 1 2   -22 0  o 247.814 19.657  75.543    11.664  75.543    11.664  0.0000    0.0000  247.814 19.657  ?       ?       0.000000       19.65749 
1 1 1 2   -22 1  o 72.156  23.202  6.2395    4.5865  5.3472    6.3820  7.1926    6.5960  73.648  27.182  80.164  27.859  -6.516457      38.92227 
1 1 1 2   -22 2  o 462.284 25.073  263.438   27.879  250.230   39.108  277.085   39.752  445.276 36.706  469.426 35.336  -24.15042      50.94995 
1 1 1 2   -22 3  o 557.584 28.090  384.374   37.691  0.0000    0.0000  384.374   37.691  ?       ?       557.584 28.090  0.000000       28.08987 
1 1 1 2   -22 4  o 253.041 15.151  78.029    9.2131  80.428    12.770  75.425    13.305  255.852 20.854  247.347 22.528  8.505157       30.69876 
1 1 1 2   -22 5  o 659.266 23.176  532.317   36.831  586.999   52.103  477.703   52.070  688.229 31.441  618.786 34.998  69.44379       47.04679 
1 1 1 2   -22 6  o 657.869 39.737  543.957   62.818  543.957   62.818  0.0000    0.0000  657.869 39.737  ?       ?       0.000000       39.73669 
1 1 1 2   -22 7  o 375.416 16.214  171.482   14.661  182.204   22.450  163.509   19.359  385.148 24.267  365.336 22.051  19.81161       32.78962 
1 1 1 2   -22 8  o 273.036 14.953  90.715    9.8190  102.299   12.605  72.840    15.658  289.475 18.128  242.156 27.256  47.31871       32.73396 
1 1 1 2   -22 9  o 434.575 29.661  233.515   30.933  0.0000    0.0000  233.515   30.933  ?       ?       434.575 29.661  0.000000       29.66101 
1 1 1 2   -22 10 f 583.429 24.410  417.126   34.307  420.631   47.609  413.339   49.480  581.807 34.044  575.876 35.766  5.931091       49.37763 
1 1 1 2   -22 11 o 458.154 18.629  255.803   20.562  251.263   30.737  259.480   27.664  451.263 28.356  459.704 25.020  -8.441071      37.81654 
1 1 1 2   -22 12 f 559.039 20.570  381.481   27.715  397.576   38.668  364.476   39.745  567.951 28.290  542.846 30.449  25.10449       41.56256 
1 1 1 2   -22 13 o 333.019 24.857  136.582   19.841  136.582   19.841  0.0000    0.0000  333.019 24.857  ?       ?       0.000000       24.85748 
1 1 1 2   -22 14 o 936.533 35.235  1093.18   79.525  932.914   120.725 1216.02   105.697 840.480 59.888  978.359 44.869  -137.8787      74.83192 
1 1 1 2   -22 15 o 245.353 18.454  73.722    10.851  38.693    14.400  119.742   16.505  173.214 35.625  312.210 22.039  -138.9951      41.89111 
1 1 1 2   -22 16 o 641.683 33.437  513.875   51.622  0.0000    0.0000  513.875   51.622  ?       ?       641.683 33.437  0.000000       33.43744 
1 1 1 2   -22 17 o 340.096 20.190  141.803   16.503  135.268   25.486  146.522   21.657  328.114 32.604  343.921 26.282  -15.80682      41.87792 
1 1 1 2   -22 18 o 353.745 24.293  154.591   20.620  143.930   27.973  167.279   30.516  337.211 34.862  363.609 35.203  -26.39780      49.54409 
1 1 1 2   -22 19 o 107.039 40.507  11.245    14.354  11.245    14.354  0.0000    0.0000  107.039 40.507  ?       ?       0.000000       40.50713 
1 1 1 2   -22 20 o 168.845 29.785  36.503    11.698  59.225    16.601  14.093    16.486  214.959 33.045  116.138 43.528  98.82072       54.65025 
1 1 1 2   -22 21 o 166.373 26.784  35.187    10.393  19.835    16.770  44.761    13.243  127.514 44.414  186.903 30.392  -59.38933      53.81746 
1 1 1 2   -22 22 o 134.584 45.003  23.322    17.185  0.0000    0.0000  23.322    17.185  ?       ?       134.584 45.003  0.000000       45.00327 
1 1 1 2   -22 23 o 352.628 20.838  153.951   17.661  162.276   21.021  133.976   32.562  360.470 24.297  315.760 43.900  44.70993       50.17562 
1 1 1 2   -22 24 o 199.233 24.751  50.255    11.649  47.892    16.404  52.660    16.546  189.181 37.243  199.342 35.691  -10.16147      51.58405 
1 1 1 2   -22 25 f 207.859 25.247  54.913    12.410  61.134    15.449  43.597    20.836  217.202 30.284  174.708 47.951  42.49377       56.71375 
1 1 1 2   -22 26 o 228.203 32.205  68.368    17.250  68.368    17.250  0.0000    0.0000  228.203 32.205  ?       ?       0.000000       32.20470 
1 1 1 2   -22 27 f 144.596 32.711  28.244    11.151  27.359    14.184  29.675    18.044  139.802 40.002  144.051 45.988  -4.249329      60.95170 
1 1 1 2   -22 28 o 280.679 19.988  98.833    13.456  92.211    17.754  107.770   20.626  266.294 28.035  286.408 30.289  -20.11316      41.27190 
1 1 1 2   -22 29 o 212.693 86.302  118.466   69.141  0.0000    0.0000  118.466   69.141  ?       ?       212.693 86.302  0.000000       86.30199 
1 1 1 2   -22 30 o 90.101  34.863  8.8283    10.790  19.369    13.990  -6.6500   16.953  117.244 40.581  81.393  37.459  35.85113       55.22738 
1 1 1 2   -22 31 o 264.949 20.504  89.495    13.013  71.474    18.338  107.775   18.469  225.894 34.736  285.403 27.131  -59.50876      44.07595 
1 1 1 2   -22 32 o 166.713 36.630  40.646    14.339  40.646    14.339  0.0000    0.0000  166.713 36.630  ?       ?       0.000000       36.62987 
1 1 1 2   -22 33 o 237.021 23.872  74.018    13.474  73.119    16.628  75.738    22.996  229.499 30.786  218.315 45.123  11.18443       54.62482 
1 1 1 2   -21 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -21 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -21 2  o 562.591 43.061  400.210   58.042  0.0000    0.0000  400.210   58.042  ?       ?       562.591 43.061  0.000000       43.06086 
1 1 1 2   -21 3  o 556.170 28.890  381.006   38.659  366.298   54.375  396.039   54.974  539.304 42.096  561.562 40.828  -22.25769      58.64257 
1 1 1 2   -21 4  o 248.617 14.747  75.200    8.8116  92.629    13.144  60.974    11.875  275.210 19.918  222.535 22.408  52.67468       29.98072 
1 1 1 2   -21 5  o 569.536 42.520  407.216   58.043  407.216   58.043  0.0000    0.0000  569.536 42.520  ?       ?       0.000000       42.52016 
1 1 1 2   -21 6  o 674.963 27.861  558.826   45.303  591.980   64.059  525.654   64.077  689.737 38.624  648.524 41.138  41.21259       56.42785 
1 1 1 2   -21 7  o 182.943 17.975  41.023    7.8366  35.394    10.049  49.760    12.520  168.406 25.513  200.063 26.577  -31.65691      36.84145 
1 1 1 2   -21 8  o 345.321 24.391  146.194   20.204  0.0000    0.0000  146.194   20.204  ?       ?       345.321 24.391  0.000000       24.39097 
1 1 1 2   -21 9  o 255.359 13.988  79.226    8.5908  87.976    12.065  70.229    12.235  268.476 18.732  239.286 21.404  29.18977       28.44368 
1 1 1 2   -21 10 o 489.324 20.563  291.747   24.238  296.582   33.316  286.311   35.328  491.370 28.202  482.048 30.513  9.321503       41.55014 
1 1 1 2   -21 11 o 525.294 22.403  336.750   28.346  325.718   39.064  349.019   41.196  513.825 31.644  531.734 32.243  -17.90845      45.17653 
1 1 1 2   -21 12 o 335.834 24.212  138.331   19.499  138.331   19.499  0.0000    0.0000  335.834 24.212  ?       ?       0.000000       24.21212 
1 1 1 2   -21 13 o 339.866 18.255  140.730   14.924  161.302   24.897  129.193   18.645  361.574 28.758  324.491 23.969  37.08328       37.43730 
1 1 1 2   -21 14 o 623.255 24.730  475.410   37.137  350.326   63.702  539.812   45.708  523.012 51.101  662.668 28.638  -139.6563      58.57872 
1 1 1 2   -21 15 o 369.950 25.849  168.342   22.942  0.0000    0.0000  168.342   22.942  ?       ?       369.950 25.849  0.000000       25.84890 
1 1 1 2   -21 16 o 624.122 28.280  479.700   42.501  445.104   66.938  503.067   55.012  590.735 47.331  635.308 36.015  -44.57318      59.47510 
1 1 1 2   -21 17 o 351.094 24.026  151.580   20.243  164.085   27.554  136.918   29.836  362.933 31.767  328.948 38.284  33.98547       49.74762 
1 1 1 2   -21 18 o 462.357 37.115  269.082   41.081  269.082   41.081  0.0000    0.0000  462.357 37.115  ?       ?       0.000000       37.11466 
1 1 1 2   -21 19 o 68.185  28.961  0.4087    8.3077  7.3019    12.656  -4.8105   11.013  95.759  37.555  69.697  31.328  26.06160       48.90663 
1 1 1 2   -21 20 o 285.215 18.877  99.743    12.925  120.600   17.922  77.137    18.658  312.337 23.950  246.876 32.061  65.46182       40.01900 
1 1 1 2   -21 21 o 267.416 20.663  88.125    13.237  82.503    20.067  92.455    17.612  254.520 33.467  271.967 27.188  -17.44713      43.11894 
1 1 1 2   -21 22 o 305.848 31.001  118.239   22.575  127.398   41.299  114.337   26.959  301.413 58.866  297.194 38.476  4.219574       70.32539 
1 1 1 2   -21 23 o 198.691 23.075  49.380    10.863  42.521    14.535  58.059    16.350  180.326 34.645  212.116 33.001  -31.79012      47.84658 
1 1 1 2   -21 24 o 393.008 22.150  191.600   20.931  172.273   27.111  220.117   32.933  368.002 30.797  414.599 33.178  -46.59683      45.26892 
1 1 1 2   -21 25 o 255.559 33.979  85.137    20.445  85.137    20.445  0.0000    0.0000  255.559 33.979  ?       ?       0.000000       33.97873 
1 1 1 2   -21 26 o 250.331 25.146  79.326    14.992  62.634    20.986  96.722    21.424  213.408 42.228  272.181 33.295  -58.77203      53.77502 
1 1 1 2   -21 27 o 214.839 23.155  58.389    11.821  65.102    15.894  50.083    17.682  223.575 30.219  190.708 39.697  32.86658       49.89062 
1 1 1 2   -21 28 o 213.413 44.258  65.002    22.054  0.0000    0.0000  65.002    22.054  ?       ?       213.413 44.258  0.000000       44.25771 
1 1 1 2   -21 29 o 166.553 29.591  36.933    11.463  31.092    16.710  42.123    15.753  145.959 43.880  172.882 38.709  -26.92320      58.51331 
1 1 1 2   -21 30 o 135.236 40.725  26.610    14.385  18.709    23.408  31.404    18.234  123.668 50.202  144.069 46.255  -20.40137      68.26234 
1 1 1 2   -21 31 o 87.275  37.038  4.4579    13.569  4.4579    13.569  0.0000    0.0000  87.275  37.038  ?       ?       0.000000       37.03824 
1 1 1 2   -21 32 o 171.967 26.038  39.380    10.472  48.212    15.238  31.474    14.417  183.683 35.647  144.686 39.957  38.99765       53.54696 
1 1 1 2   -21 33 o 93.005  33.500  11.406    9.6087  10.213    11.687  13.897    16.881  92.704  36.167  105.572 42.714  -12.86737      55.96877 
1 1 1 2   -21 34 o 90.522  39.513  4.6991    16.299  0.0000    0.0000  4.6991    16.299  ?       ?       90.522  39.513  0.000000       39.51265 
1 1 1 2   -20 0  o 309.401 19.167  116.863   14.247  121.907   20.159  111.831   20.136  314.386 26.816  300.709 28.061  13.67694       38.81340 
1 1 1 2   -20 1  o 427.044 26.358  223.850   27.042  0.0000    0.0000  223.850   27.042  ?       ?       427.044 26.358  0.000000       26.35767 
1 1 1 2   -20 2  o 191.766 11.493  44.654    5.2965  41.740    7.4185  47.684    7.5642  184.734 16.818  197.665 15.987  -12.93108      23.20418 
1 1 1 2   -20 3  o 278.226 14.250  94.008    9.5397  91.764    13.313  96.377    13.677  274.028 20.267  280.859 20.307  -6.831299      28.69040 
1 1 1 2   -20 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -20 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -20 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -20 7  o 291.972 22.497  104.307   15.735  0.0000    0.0000  104.307   15.735  ?       ?       291.972 22.497  0.000000       22.49655 
1 1 1 2   -20 8  o 514.729 32.123  326.083   39.720  332.970   68.334  322.569   48.812  510.252 56.413  509.259 40.023  0.9934692      69.16828 
1 1 1 2   -20 9  o 709.579 31.882  618.468   54.478  627.807   86.618  612.357   70.073  705.454 51.207  701.858 41.540  3.596069       65.93718 
1 1 1 2   -20 10 o 161.814 16.898  32.087    6.5042  38.797    9.0597  24.951    9.3435  177.356 21.604  140.423 28.535  36.93291       35.79045 
1 1 1 2   -20 11 o 636.835 36.422  501.286   55.764  501.286   55.764  0.0000    0.0000  636.835 36.422  ?       ?       0.000000       36.42164 
1 1 1 2   -20 12 o 726.933 29.098  647.544   50.963  645.931   71.260  649.233   72.913  720.703 41.126  722.093 42.006  -1.389832      58.78659 
1 1 1 2   -20 13 o 555.099 25.013  376.539   33.435  295.991   51.502  435.221   43.959  485.493 44.432  595.079 30.702  -109.5856      54.00733 
1 1 1 2   -20 14 o 275.353 31.135  94.162    20.335  0.0000    0.0000  94.162    20.335  ?       ?       275.353 31.135  0.000000       31.13519 
1 1 1 2   -20 15 o 392.550 24.146  188.644   22.773  178.801   31.293  199.725   33.204  379.358 34.546  401.075 34.630  -21.71689      48.91499 
1 1 1 2   -20 16 o 726.750 32.415  651.483   56.730  672.509   72.183  617.515   91.747  733.805 40.907  693.604 55.246  40.20178       68.74225 
1 1 1 2   -20 17 o 198.590 20.792  48.535    9.8211  57.604    11.780  27.863    17.785  216.125 22.926  148.286 45.413  67.83904       50.87204 
1 1 1 2   -20 18 o 176.199 45.431  40.631    19.450  40.631    19.450  0.0000    0.0000  176.199 45.431  ?       ?       0.000000       45.43141 
1 1 1 2   -20 19 o 972.861 32.077  1172.49   75.237  1298.46   98.116  992.694   117.217 1016.64 40.054  872.591 55.936  144.0461       68.79813 
1 1 1 2   -20 20 o 332.582 20.617  135.575   16.473  127.895   26.644  140.326   20.959  318.384 35.253  336.910 25.968  -18.52545      43.78496 
1 1 1 2   -20 21 o 288.607 36.645  106.128   24.958  0.0000    0.0000  106.128   24.958  ?       ?       288.607 36.645  0.000000       36.64536 
1 1 1 2   -20 22 o 246.374 24.392  75.448    14.318  80.768    18.409  67.302    22.780  252.917 30.783  225.765 43.371  27.15164       53.18443 
1 1 1 2   -20 23 o 128.053 34.126  21.404    10.741  20.889    16.335  21.796    14.255  129.649 43.880  130.107 40.794  -0.4580688     59.91327 
1 1 1 2   -20 24 o 185.815 36.434  45.385    15.760  45.385    15.760  0.0000    0.0000  185.815 36.434  ?       ?       0.000000       36.43415 
1 1 1 2   -20 25 o 234.757 20.880  68.483    11.711  60.054    16.050  78.078    17.125  215.690 31.773  247.574 29.213  -31.88423      43.16149 
1 1 1 2   -20 26 o 76.850  32.068  2.4120    9.9029  -5.5925   13.187  12.763    14.996  74.963  33.934  109.162 41.382  -34.19975      53.51663 
1 1 1 2   -20 27 o 278.582 29.559  99.829    19.577  0.0000    0.0000  99.829    19.577  ?       ?       278.582 29.559  0.000000       29.55911 
1 1 1 2   -20 28 o 243.594 25.028  75.541    14.510  78.768    18.593  70.515    23.206  244.788 32.244  223.485 44.574  21.30278       55.01374 
1 1 1 2   -20 29 o 162.857 28.648  34.971    10.853  35.957    16.483  34.217    14.419  158.372 42.308  156.314 38.472  2.057907       57.18464 
1 1 1 2   -20 30 o 131.111 41.782  24.620    14.899  24.620    14.899  0.0000    0.0000  131.111 41.782  ?       ?       0.000000       41.78248 
1 1 1 2   -20 31 o 120.778 35.552  20.617    11.061  33.516    14.522  2.7949    17.071  151.609 39.341  92.687  40.448  58.92202       56.42456 
1 1 1 2   -20 32 o 65.578  30.134  -5.3308   10.912  -25.8640  15.835  13.241    15.059  62.537  30.680  104.534 40.975  -41.99708      51.18803 
1 1 1 2   -20 33 f 66.219  31.983  -18.2355  15.451  0.0000    0.0000  -18.2355  15.451  ?       ?       66.219  31.983  0.000000       31.98336 
1 1 1 2   -20 34 o 191.775 26.241  49.548    11.831  53.037    13.911  40.427    22.491  195.106 30.534  150.244 51.476  44.86191       59.85055 
1 1 1 2   -19 0  o 118.612 32.326  17.837    9.5077  0.0000    0.0000  17.837    9.5077  ?       ?       118.612 32.326  0.000000       32.32591 
1 1 1 2   -19 1  o 227.208 14.608  62.780    7.9706  69.789    10.204  51.811    12.765  239.202 17.798  204.409 26.489  34.79298       31.91302 
1 1 1 2   -19 2  o 340.549 20.192  141.336   16.527  141.914   23.269  140.747   23.477  339.631 28.645  338.134 29.040  1.497375       40.79028 
1 1 1 2   -19 3  o 381.134 31.190  178.954   28.448  178.954   28.448  0.0000    0.0000  381.134 31.190  ?       ?       0.000000       31.18955 
1 1 1 2   -19 4  o 627.940 31.502  483.808   47.605  494.127   54.521  450.697   97.664  633.130 35.815  587.630 70.230  45.50031       78.83527 
1 1 1 2   -19 5  o 909.862 45.024  1029.68   98.595  995.942   139.053 1063.79   139.817 880.171 65.917  911.404 63.949  -31.23358      91.84006 
1 1 1 2   -19 6  o 582.164 26.361  413.828   36.954  424.292   57.500  406.465   48.233  584.836 40.984  574.481 34.942  10.35510       53.85731 
1 1 1 2   -19 7  f 298.262 24.330  108.952   17.367  0.0000    0.0000  108.952   17.367  ?       ?       298.262 24.330  0.000000       24.32954 
1 1 1 2   -19 8  o 728.154 26.116  646.768   45.836  654.247   70.146  641.195   60.551  727.253 40.107  722.084 34.837  5.168518       53.12449 
1 1 1 2   -19 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -19 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -19 11 o 333.397 14.400  134.814   11.564  127.463   15.967  142.923   16.770  323.353 20.559  342.504 20.372  -19.15149      28.94356 
1 1 1 2   -19 12 f 484.893 20.715  286.070   24.194  249.578   31.080  342.195   38.544  451.181 28.682  528.126 30.358  -76.94476      41.76425 
1 1 1 2   -19 13 o 621.215 36.261  476.331   54.146  0.0000    0.0000  476.331   54.146  ?       ?       621.215 36.261  0.000000       36.26055 
1 1 1 2   -19 14 o 411.409 24.903  206.967   24.618  227.259   34.107  184.898   35.570  429.111 33.181  385.196 38.776  43.91537       51.03460 
1 1 1 2   -19 15 o 235.827 18.707  67.921    10.563  69.131    13.168  65.739    17.692  237.182 23.296  229.200 32.917  7.981949       40.32661 
1 1 1 2   -19 16 o 143.177 22.986  25.573    7.6767  21.977    10.125  30.436    11.773  131.240 32.202  154.631 32.566  -23.39102      45.79924 
1 1 1 2   -19 17 o 100.840 31.705  12.372    8.6045  12.372    8.6045  0.0000    0.0000  100.840 31.705  ?       ?       0.000000       31.70456 
1 1 1 2   -19 18 o 318.475 18.337  123.615   14.039  143.180   19.160  100.933   20.630  341.864 23.355  285.134 30.439  56.73047       38.36685 
1 1 1 2   -19 19 o 341.806 17.965  142.358   14.772  157.214   21.705  129.538   20.163  357.659 25.300  324.328 25.967  33.33154       36.25470 
1 1 1 2   -19 20 o 383.936 27.508  181.934   25.328  0.0000    0.0000  181.934   25.328  ?       ?       383.936 27.508  0.000000       27.50753 
1 1 1 2   -19 21 o 589.047 28.698  428.850   40.689  421.544   50.888  441.799   67.750  579.827 36.539  585.622 48.349  -5.795349      60.60322 
1 1 1 2   -19 22 o 346.747 19.791  147.303   16.499  143.331   20.107  155.489   28.863  340.657 24.615  351.178 34.488  -10.52032      42.37088 
1 1 1 2   -19 23 o 91.836  39.400  0.5025    15.655  0.5025    15.655  0.0000    0.0000  91.836  39.400  ?       ?       0.000000       39.40036 
1 1 1 2   -19 24 o 83.039  33.529  4.3443    10.378  1.6803    14.582  7.0794    14.775  90.330  38.368  99.738  40.099  -9.407898      55.49782 
1 1 1 2   -19 25 o 249.167 22.590  77.225    13.442  60.720    20.778  89.103    17.627  213.112 41.879  265.828 27.881  -52.71550      50.31063 
1 1 1 2   -19 26 f 279.893 42.480  105.013   27.805  0.0000    0.0000  105.013   27.805  ?       ?       279.893 42.480  0.000000       42.48041 
1 1 1 2   -19 27 o 229.166 21.545  65.665    11.780  65.107    16.219  66.288    17.138  224.292 30.763  225.549 32.402  -1.257248      44.67950 
1 1 1 2   -19 28 o 449.913 22.331  253.055   24.180  248.689   29.078  262.843   43.534  442.220 27.370  440.753 41.396  1.466187       49.62650 
1 1 1 2   -19 29 o 335.766 24.277  142.837   19.547  121.923   22.997  197.272   37.102  305.087 31.683  379.093 41.201  -74.00623      51.97445 
1 1 1 2   -19 30 o 112.162 41.617  15.657    14.996  15.657    14.996  0.0000    0.0000  112.162 41.617  ?       ?       0.000000       41.61665 
1 1 1 2   -19 31 o 124.424 35.437  21.742    11.157  22.373    14.001  20.643    18.469  125.193 40.561  123.075 46.083  2.118011       61.39111 
1 1 1 2   -19 32 o 212.278 46.529  69.450    23.186  0.0000    0.0000  69.450    23.186  ?       ?       212.278 46.529  0.000000       46.52923 
1 1 1 2   -19 33 o 58.137  27.277  -7.7465   9.6867  -3.2538   12.503  -14.4923  15.321  72.806  32.991  69.074  32.960  3.732285       46.63477 
1 1 1 2   -19 34 o 80.166  32.482  5.9723    9.7787  0.4486    12.807  13.695    15.143  77.801  34.452  103.251 40.898  -25.44970      53.47503 
1 1 1 2   -19 35 o 180.116 26.377  43.959    11.130  42.192    12.816  49.383    22.452  172.162 32.011  166.132 51.052  6.029526       60.25765 
1 1 1 2   -18 0  f 588.103 23.513  421.428   33.316  439.337   47.077  403.459   47.156  597.906 32.739  572.405 34.280  25.50061       47.40219 
1 1 1 2   -18 1  o 1163.23 57.954  1711.84   162.241 1724.40   229.290 1699.24   229.597 1139.45 83.940  1130.06 84.774  9.392944       119.2998 
1 1 1 2   -18 2  o 579.296 42.680  416.893   59.271  396.930   84.004  436.684   83.641  555.677 63.772  585.068 60.068  -29.39124      87.60683 
1 1 1 2   -18 3  o 275.919 25.922  93.486    17.066  93.486    17.066  0.0000    0.0000  275.919 25.922  ?       ?       0.000000       25.92249 
1 1 1 2   -18 4  o 780.531 31.398  745.658   59.045  749.921   83.315  741.356   83.690  777.382 44.579  772.690 45.059  4.692017       63.38447 
1 1 1 2   -18 5  o 412.289 17.147  206.281   17.030  212.907   26.134  201.392   22.451  417.441 26.062  406.505 22.970  10.93619       34.73962 
1 1 1 2   -18 6  o 1264.92 94.901  2149.70   287.697 0.0000    0.0000  2149.70   287.697 ?       ?       1264.92 94.901  0.000000       94.90071 
1 1 1 2   -18 7  o 169.749 16.580  35.227    6.7084  42.059    8.6754  25.067    10.580  185.200 19.705  140.510 31.917  44.68980       37.50961 
1 1 1 2   -18 8  o 987.772 38.813  1200.81   92.377  1230.59   130.374 1170.79   130.910 990.678 54.723  965.101 56.431  25.57611       78.60683 
1 1 1 2   -18 9  o 576.242 33.685  407.651   46.658  407.651   46.658  0.0000    0.0000  576.242 33.685  ?       ?       0.000000       33.68508 
1 1 1 2   -18 10 o 461.998 25.544  260.483   28.380  266.521   39.632  254.129   40.659  464.996 35.574  453.480 37.472  11.51614       51.66858 
1 1 1 2   -18 11 o 610.153 21.126  452.440   31.073  362.337   46.934  522.752   41.461  542.338 36.051  654.729 26.283  -112.3911      44.61459 
1 1 1 2   -18 12 o 727.643 51.048  663.499   89.107  0.0000    0.0000  663.499   89.107  ?       ?       727.643 51.048  0.000000       51.04800 
1 1 1 2   -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -18 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -18 15 o 107.943 26.589  14.767    6.8830  7.5382    9.1785  24.057    10.404  88.256  32.593  137.471 31.957  -49.21503      45.64615 
1 1 1 2   -18 16 o 258.832 25.347  82.406    15.636  82.406    15.636  0.0000    0.0000  258.832 25.347  ?       ?       0.000000       25.34736 
1 1 1 2   -18 17 o 286.775 19.527  100.327   13.439  125.100   17.479  64.505    21.018  319.819 22.786  225.168 40.135  94.65144       46.15271 
1 1 1 2   -18 18 f 327.788 17.989  130.796   14.181  123.971   16.924  146.880   25.982  318.397 22.155  344.554 31.586  -26.15714      38.58134 
1 1 1 2   -18 19 o 254.850 23.233  79.811    14.138  0.0000    0.0000  79.811    14.138  ?       ?       254.850 23.233  0.000000       23.23319 
1 1 1 2   -18 20 o 383.948 19.281  179.721   17.815  166.219   29.599  187.391   22.309  365.405 33.940  391.095 23.739  -25.69025      41.41846 
1 1 1 2   -18 21 o 98.890  31.740  11.825    8.5862  16.184    11.572  6.4868    12.807  115.026 36.840  94.973  37.615  20.05321       52.65041 
1 1 1 2   -18 22 o 336.320 23.620  139.169   19.057  139.169   19.057  0.0000    0.0000  336.320 23.620  ?       ?       0.000000       23.62042 
1 1 1 2   -18 23 o 101.820 28.785  13.176    7.3889  25.940    10.834  2.0756    10.103  141.682 32.382  77.953  32.449  63.72923       45.84200 
1 1 1 2   -18 24 o 287.701 20.472  101.857   14.126  85.939    17.666  130.083   23.525  261.776 28.408  321.754 30.655  -59.97772      41.79384 
1 1 1 2   -18 25 o 192.133 33.191  47.658    14.839  0.0000    0.0000  47.658    14.839  ?       ?       192.133 33.191  0.000000       33.19061 
1 1 1 2   -18 26 o 127.374 40.576  21.047    14.052  3.4538    21.951  33.263    18.291  109.403 46.790  156.388 45.632  -46.98531      65.35732 
1 1 1 2   -18 27 o 298.771 20.360  110.667   14.598  122.832   19.352  94.603    22.237  312.365 25.894  269.270 35.037  43.09576       43.56740 
1 1 1 2   -18 28 o 156.004 27.921  31.605    10.130  40.098    13.083  18.894    16.005  174.359 32.270  122.346 43.328  52.01299       54.02434 
1 1 1 2   -18 29 o 99.430  38.274  10.206    12.956  10.206    12.956  0.0000    0.0000  99.430  38.274  ?       ?       0.000000       38.27394 
1 1 1 2   -18 30 o 58.070  27.182  -8.1820   9.5251  -5.7513   13.209  -10.8156  13.749  73.738  33.607  69.774  32.660  3.963928       46.86296 
1 1 1 2   -18 31 o 73.624  30.759  2.7096    9.1272  2.3518    12.471  3.1224    13.394  82.403  35.256  85.956  36.650  -3.553192      50.85463 
1 1 1 2   -18 32 o 93.454  40.916  2.7075    17.592  0.0000    0.0000  2.7075    17.592  ?       ?       93.454  40.916  0.000000       40.91571 
1 1 1 2   -18 33 f 169.886 30.487  39.628    12.045  51.740    15.148  18.803    19.862  192.054 33.909  117.975 46.805  74.07969       57.79695 
1 1 1 2   -18 34 o 125.230 30.608  22.138    9.1744  25.951    11.650  15.914    14.885  132.763 35.614  107.703 41.134  25.05996       54.40936 
1 1 1 2   -18 35 f 84.597  35.875  5.2872    12.713  5.2872    12.713  0.0000    0.0000  84.597  35.875  ?       ?       0.000000       35.87467 
1 1 1 2   -17 0  o 393.489 15.660  187.772   14.846  176.239   19.442  203.906   22.995  380.438 21.252  408.940 23.388  -28.50241      31.60184 
1 1 1 2   -17 1  o 80.710  17.970  8.2044    3.4116  7.9637    5.2477  8.3806    4.4899  80.819  24.652  81.749  22.187  -0.9301147     33.16635 
1 1 1 2   -17 2  o 610.179 35.469  457.374   52.025  457.374   52.025  0.0000    0.0000  610.179 35.469  ?       ?       0.000000       35.46889 
1 1 1 2   -17 3  o 379.486 14.251  174.470   13.033  174.652   18.341  174.285   18.522  379.002 20.117  378.572 20.341  0.4296570      28.60826 
1 1 1 2   -17 4  o 262.650 18.059  83.956    11.381  78.191    15.853  90.088    16.350  252.215 26.427  271.105 25.271  -18.89014      36.56561 
1 1 1 2   -17 5  o 930.777 66.587  1099.41   148.640 0.0000    0.0000  1099.41   148.640 ?       ?       930.777 66.587  0.000000       66.58664 
1 1 1 2   -17 6  o 1178.17 45.536  1714.18   129.277 1695.05   182.530 1733.45   183.122 1157.70 65.575  1171.23 65.017  -13.52515      92.34338 
1 1 1 2   -17 7  o 940.587 36.933  1084.65   83.704  1043.50   118.170 1126.09   118.581 914.711 53.748  951.393 51.822  -36.68176      74.66169 
1 1 1 2   -17 8  o 889.898 50.753  984.454   108.588 984.454   108.588 0.0000    0.0000  889.898 50.753  ?       ?       0.000000       50.75342 
1 1 1 2   -17 9  o 371.923 16.211  167.753   14.521  172.157   22.410  164.566   19.066  375.625 24.851  367.707 21.572  7.918060       32.90778 
1 1 1 2   -17 10 o 1007.02 50.567  1260.52   122.544 1008.76   172.622 1516.30   173.993 879.870 82.216  1093.68 66.206  -213.8077      105.5591 
1 1 1 2   -17 11 o 1031.09 42.848  1311.29   106.428 1357.25   166.766 1279.70   138.241 1033.21 67.221  1010.41 56.900  22.79932       88.06973 
1 1 1 2   -17 12 o 521.801 26.990  332.243   33.885  0.0000    0.0000  332.243   33.885  ?       ?       521.801 26.990  0.000000       26.99022 
1 1 1 2   -17 13 o 297.182 15.927  107.232   11.385  112.494   16.514  102.466   15.718  303.520 22.701  289.604 22.661  13.91583       32.07594 
1 1 1 2   -17 14 o 249.467 15.413  75.630    9.2375  80.535    11.538  66.874    15.416  257.066 18.720  232.614 28.014  24.45222       33.69277 
1 1 1 2   -17 15 o 284.969 23.603  99.403    16.093  99.403    16.093  0.0000    0.0000  284.969 23.603  ?       ?       0.000000       23.60346 
1 1 1 2   -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -17 17 o 479.460 27.567  281.473   31.775  309.888   41.718  242.217   49.036  501.140 34.696  438.639 47.039  62.50073       58.45049 
1 1 1 2   -17 18 o 232.362 23.241  66.358    12.863  0.0000    0.0000  66.358    12.863  ?       ?       232.362 23.241  0.000000       23.24083 
1 1 1 2   -17 19 o 269.449 18.564  88.553    12.002  90.114    18.838  87.487    15.572  269.765 29.400  266.806 24.447  2.959839       38.23614 
1 1 1 2   -17 20 o 187.569 18.869  43.166    8.4285  52.787    11.610  32.445    12.255  206.760 23.686  159.581 32.903  47.17836       40.54235 
1 1 1 2   -17 21 o 697.913 25.979  596.716   43.697  593.909   56.662  600.837   68.640  692.674 33.987  692.693 41.231  -0.2001953E-01 53.43341 
1 1 1 2   -17 22 o 434.440 30.203  233.615   31.481  233.615   31.481  0.0000    0.0000  434.440 30.203  ?       ?       0.000000       30.20304 
1 1 1 2   -17 23 o 336.453 20.512  138.670   16.582  140.816   20.451  134.553   28.331  337.797 25.260  326.286 36.595  11.51083       44.46680 
1 1 1 2   -17 24 o 147.951 26.466  27.764    9.1061  26.260    11.820  29.960    14.282  142.110 34.747  151.189 38.904  -9.078995      52.16258 
1 1 1 2   -17 25 o 159.511 31.918  32.870    11.862  0.0000    0.0000  32.870    11.862  ?       ?       159.511 31.918  0.000000       31.91790 
1 1 1 2   -17 26 o 363.893 22.779  163.940   19.912  148.010   25.311  189.806   32.253  342.066 30.985  385.317 35.054  -43.25092      46.78568 
1 1 1 2   -17 27 o 174.267 27.917  38.915    11.349  48.333    13.973  20.658    19.454  193.456 30.961  130.827 47.591  62.62932       56.77576 
1 1 1 2   -17 28 o 309.509 27.385  121.548   20.252  121.548   20.252  0.0000    0.0000  309.509 27.385  ?       ?       0.000000       27.38521 
1 1 1 2   -17 29 o 87.570  33.461  7.5927    9.8532  0.7540    12.246  20.148    16.593  80.631  34.724  124.949 44.129  -44.31747      56.15248 
1 1 1 2   -17 30 o 194.520 27.648  49.142    12.619  61.667    16.366  30.776    19.817  215.621 32.443  146.201 48.311  69.41945       58.19346 
1 1 1 2   -17 31 o 192.848 35.258  50.945    15.811  0.0000    0.0000  50.945    15.811  ?       ?       192.848 35.258  0.000000       35.25754 
1 1 1 2   -17 32 o 171.923 28.866  39.555    11.557  31.177    14.328  55.157    19.553  146.380 39.595  193.225 43.021  -46.84465      58.46852 
1 1 1 2   -17 33 o 283.405 21.729  102.958   14.754  90.893    17.054  138.858   29.416  261.786 27.388  309.041 40.393  -47.25558      48.80222 
1 1 1 2   -17 34 o 185.774 34.414  49.159    14.867  49.159    14.867  0.0000    0.0000  185.774 34.414  ?       ?       0.000000       34.41432 
1 1 1 2   -17 35 o 112.021 32.351  18.145    9.2365  4.9218    12.602  33.495    13.577  83.873  35.648  148.607 37.770  -64.73351      51.93630 
1 1 1 2   -16 0  o 341.622 15.495  141.529   12.747  145.208   18.161  137.957   17.895  345.261 21.900  336.458 22.154  8.802307       31.15135 
1 1 1 2   -16 1  o 354.249 28.981  153.783   24.569  153.783   24.569  0.0000    0.0000  354.249 28.981  ?       ?       0.000000       28.98105 
1 1 1 2   -16 2  o 133.529 14.247  21.810    4.5219  23.219    6.1260  20.124    6.7026  137.152 19.011  126.901 22.712  10.25179       29.61835 
1 1 1 2   -16 3  o 902.745 44.416  1004.97   96.505  1013.64   136.319 996.262   136.639 896.965 63.359  888.766 64.112  8.198792       90.13663 
1 1 1 2   -16 4  o 1019.69 58.664  1300.73   143.808 0.0000    0.0000  1300.73   143.808 ?       ?       1019.69 58.664  0.000000       58.66404 
1 1 1 2   -16 5  o 808.145 31.543  797.181   61.423  784.734   86.749  809.695   86.982  797.157 45.262  810.016 44.652  -12.85809      63.57990 
1 1 1 2   -16 6  o 624.420 24.848  474.244   37.383  459.614   52.674  489.091   53.065  612.207 35.794  631.829 34.923  -19.62244      50.00876 
1 1 1 2   -16 7  o 697.527 50.464  604.974   84.406  604.974   84.406  0.0000    0.0000  697.527 50.464  ?       ?       0.000000       50.46386 
1 1 1 2   -16 8  o 560.363 28.377  383.024   38.265  379.303   43.627  395.429   79.664  556.705 32.603  559.637 59.893  -2.932495      68.19157 
1 1 1 2   -16 9  o 673.809 26.789  552.812   43.491  540.695   61.173  565.196   61.844  663.380 38.360  678.428 37.909  -15.04797      53.93124 
1 1 1 2   -16 10 o 784.809 34.473  753.664   65.157  517.232   91.533  996.527   92.770  640.798 59.859  899.465 42.844  -258.6673      73.61243 
1 1 1 2   -16 11 o 657.071 37.863  530.316   59.809  0.0000    0.0000  530.316   59.809  ?       ?       657.071 37.863  0.000000       37.86307 
1 1 1 2   -16 12 o 702.322 30.422  602.150   51.460  578.035   81.907  617.877   66.145  681.587 50.126  708.994 38.791  -27.40710      63.38311 
1 1 1 2   -16 13 o 513.729 19.721  320.352   24.414  292.806   32.025  358.571   37.723  489.869 27.186  541.881 28.940  -52.01221      39.70649 
1 1 1 2   -16 14 o 508.270 31.000  316.294   37.859  316.294   37.859  0.0000    0.0000  508.270 31.000  ?       ?       0.000000       31.00034 
1 1 1 2   -16 15 o 422.196 17.884  216.357   18.187  240.583   21.846  161.642   32.831  444.890 20.393  360.937 38.258  83.95343       43.35432 
1 1 1 2   -16 16 o 133.784 20.575  22.217    6.4330  16.984    8.0481  31.475    10.705  115.764 28.890  158.214 29.099  -42.45018      41.00506 
1 1 1 2   -16 17 o 771.248 57.504  753.695   106.301 0.0000    0.0000  753.695   106.301 ?       ?       771.248 57.504  0.000000       57.50430 
1 1 1 2   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -16 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -16 20 o 711.263 36.955  626.150   63.239  613.803   88.414  639.084   90.489  695.184 53.081  709.327 53.229  -14.14319      75.17271 
1 1 1 2   -16 21 o 577.317 30.075  410.047   41.774  410.047   41.774  0.0000    0.0000  577.317 30.075  ?       ?       0.000000       30.07541 
1 1 1 2   -16 22 o 525.254 21.988  336.910   27.821  340.083   41.883  334.404   37.219  523.872 33.287  520.828 29.724  3.044189       44.62665 
1 1 1 2   -16 23 o 421.559 25.698  218.647   26.030  211.969   35.683  226.242   38.055  411.213 36.316  424.403 37.527  -13.19046      52.22186 
1 1 1 2   -16 24 o 231.377 36.380  68.442    19.652  0.0000    0.0000  68.442    19.652  ?       ?       231.377 36.380  0.000000       36.37957 
1 1 1 2   -16 25 o 394.739 18.862  190.736   17.924  186.132   25.976  194.920   24.763  386.726 28.012  396.607 26.006  -9.880493      38.22284 
1 1 1 2   -16 26 o 386.488 22.768  184.534   21.150  211.730   28.300  150.125   31.832  411.391 28.673  340.678 39.430  70.71375       48.75353 
1 1 1 2   -16 27 o 242.902 27.357  74.489    15.764  74.489    15.764  0.0000    0.0000  242.902 27.357  ?       ?       0.000000       27.35705 
1 1 1 2   -16 28 f 331.605 19.432  135.924   15.488  132.413   21.171  139.968   22.718  323.600 27.355  332.061 28.618  -8.461578      39.58851 
1 1 1 2   -16 29 o 374.930 24.829  177.048   22.348  152.590   28.588  215.480   35.837  340.878 35.246  403.774 37.180  -62.89514      51.23127 
1 1 1 2   -16 30 o 191.239 43.750  51.859    19.760  0.0000    0.0000  51.859    19.760  ?       ?       191.239 43.750  0.000000       43.75036 
1 1 1 2   -16 31 o 257.131 22.367  83.763    13.747  80.701    20.158  86.425    18.796  244.252 35.200  255.824 31.069  -11.57150      46.94972 
1 1 1 2   -16 32 o 48.626  23.448  -11.5421  8.2235  -15.8152  10.286  -3.9731   13.690  52.751  25.624  76.493  34.606  -23.74205      43.05975 
1 1 1 2   -16 33 o 245.552 26.977  79.668    15.729  79.668    15.729  0.0000    0.0000  245.552 26.977  ?       ?       0.000000       26.97684 
1 1 1 2   -16 34 o 109.320 35.803  17.028    10.893  20.740    13.806  10.904    17.732  118.501 40.337  103.036 42.946  15.46494       58.91890 
1 1 1 2   -16 35 o 65.442  29.064  -0.8714   9.1802  -2.6561   11.311  2.5729    15.714  69.333  31.403  86.721  38.293  -17.38733      49.52224 
1 1 1 2   -15 0  o 462.897 22.997  260.604   25.620  260.604   25.620  0.0000    0.0000  462.897 22.997  ?       ?       0.000000       22.99707 
1 1 1 2   -15 1  o 592.740 30.007  428.914   42.801  430.363   60.462  427.458   60.598  590.385 42.709  588.300 42.962  2.084106       60.57830 
1 1 1 2   -15 2  o 1174.37 57.500  1723.53   162.530 1668.76   229.724 1778.42   229.980 1133.44 84.561  1172.95 81.725  -39.50549      117.5992 
1 1 1 2   -15 3  o 544.173 40.313  365.349   52.585  0.0000    0.0000  365.349   52.585  ?       ?       544.173 40.313  0.000000       40.31260 
1 1 1 2   -15 4  o 754.134 37.420  698.450   67.916  708.334   95.865  688.490   96.231  753.037 53.070  741.880 54.100  11.15723       75.78461 
1 1 1 2   -15 5  o 215.009 13.615  56.141    7.0308  62.649    9.5755  48.527    10.356  226.749 17.630  198.787 21.944  27.96184       28.14925 
1 1 1 2   -15 6  o 643.234 37.878  509.159   58.561  481.280   101.132 523.224   71.830  611.655 69.730  649.132 46.135  -37.47693      83.61012 
1 1 1 2   -15 7  o 704.382 34.049  608.130   57.730  608.130   57.730  0.0000    0.0000  704.382 34.049  ?       ?       0.000000       34.04873 
1 1 1 2   -15 8  o 115.523 18.965  16.594    5.1061  17.066    8.1599  16.290    6.5460  116.103 29.156  113.625 24.579  2.478447       38.13387 
1 1 1 2   -15 9  o 869.806 32.643  925.335   68.427  808.029   96.374  1044.59   97.170  805.717 49.788  919.459 43.901  -113.7427      66.37904 
1 1 1 2   -15 10 o 994.906 56.395  1239.67   134.904 0.0000    0.0000  1239.67   134.904 ?       ?       994.906 56.395  0.000000       56.39542 
1 1 1 2   -15 11 o 708.389 28.126  611.742   48.007  623.425   67.555  599.824   68.233  711.784 39.467  697.725 40.683  14.05847       56.68143 
1 1 1 2   -15 12 o 266.353 16.393  86.198    10.490  83.618    13.013  90.985    17.729  261.801 20.758  272.155 27.353  -10.35434      34.33764 
1 1 1 2   -15 13 o 304.242 27.953  113.550   20.302  113.550   20.302  0.0000    0.0000  304.242 27.953  ?       ?       0.000000       27.95280 
1 1 1 2   -15 14 o 575.052 22.032  401.745   30.531  509.427   40.395  258.279   46.627  646.895 25.918  456.399 42.816  190.4958       50.04981 
1 1 1 2   -15 15 o 267.591 16.715  87.028    10.745  98.662    14.527  72.977    15.965  284.416 21.311  243.359 27.664  41.05740       34.92061 
1 1 1 2   -15 16 o 80.734  27.792  7.2142    6.5579  5.5620    8.6107  9.4961    10.120  81.684  31.263  95.756  34.393  -14.07125      46.47863 
1 1 1 2   -15 17 o 285.040 20.316  99.066    13.889  116.817   22.209  87.666    17.799  307.921 30.266  266.773 28.055  41.14789       41.26907 
1 1 1 2   -15 18 o 55.823  24.403  -1.3546   6.2368  -3.6906   8.9847  0.8178    8.6643  63.933  28.550  70.889  29.815  -6.956165      41.27995 
1 1 1 2   -15 19 o 263.401 15.633  84.340    9.8963  73.081    14.156  95.101    13.840  243.820 24.376  279.066 20.689  -35.24593      31.97224 
1 1 1 2   -15 20 o 496.134 38.471  305.688   45.720  305.688   45.720  0.0000    0.0000  496.134 38.471  ?       ?       0.000000       38.47055 
1 1 1 2   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -15 22 o 791.709 31.123  771.636   59.371  742.686   90.234  793.737   78.842  765.742 49.068  797.269 41.100  -31.52649      64.00693 
1 1 1 2   -15 23 o 79.135  34.168  -0.9107   11.918  0.0000    0.0000  -0.9107   11.918  ?       ?       79.135  34.168  0.000000       34.16840 
1 1 1 2   -15 24 o 322.736 19.095  127.329   14.811  134.286   17.893  112.184   26.399  330.662 22.549  297.451 37.601  33.21130       43.84351 
1 1 1 2   -15 25 o 93.828  30.968  10.517    8.1437  9.1252    13.367  11.339    10.269  101.021 38.879  99.786  34.756  1.234253       52.14940 
1 1 1 2   -15 26 o 353.043 26.948  155.233   22.795  155.233   22.795  0.0000    0.0000  353.043 26.948  ?       ?       0.000000       26.94823 
1 1 1 2   -15 27 o 268.164 21.529  89.061    13.821  85.908    16.767  95.746    24.415  261.486 26.944  271.054 38.382  -9.567352      46.89514 
1 1 1 2   -15 28 o 103.153 32.457  13.523    9.0162  11.322    12.751  15.725    12.751  102.844 38.334  112.962 38.758  -10.11723      54.51272 
1 1 1 2   -15 29 o 247.701 37.551  81.749    21.753  0.0000    0.0000  81.749    21.753  ?       ?       247.701 37.551  0.000000       37.55148 
1 1 1 2   -15 30 o 204.412 25.008  53.325    12.085  57.596    15.071  45.632    20.226  209.844 30.652  178.020 46.546  31.82431       55.73197 
1 1 1 2   -15 31 o 257.481 18.963  82.795    11.705  52.561    15.016  129.614   18.687  198.322 32.487  319.141 24.439  -120.8196      40.65292 
1 1 1 2   -15 32 o 134.374 41.924  26.128    15.075  26.128    15.075  0.0000    0.0000  134.374 41.924  ?       ?       0.000000       41.92419 
1 1 1 2   -15 33 o 259.767 22.471  86.656    13.954  60.479    20.683  108.527   18.905  200.418 43.959  286.634 27.663  -86.21593      51.93834 
1 1 1 2   -15 34 o 99.664  34.056  13.534    9.8430  12.111    12.509  15.848    15.950  98.694  37.704  109.482 42.380  -10.78817      56.72472 
1 1 1 2   -15 35 o 76.754  35.232  -4.3187   14.861  0.0000    0.0000  -4.3187   14.861  ?       ?       76.754  35.232  0.000000       35.23169 
1 1 1 2   -15 36 o 161.749 24.579  35.143    9.2964  33.516    10.876  39.553    17.910  153.988 30.336  153.850 45.226  0.1378784      54.45792 
1 1 1 2   -14 0  o 897.170 29.993  982.098   64.874  966.238   91.714  997.979   91.777  884.905 43.059  899.661 42.374  -14.75543      60.41193 
1 1 1 2   -14 1  o 661.795 33.095  536.639   52.710  510.176   74.458  563.222   74.628  639.779 48.569  673.378 46.185  -33.59857      67.02222 
1 1 1 2   -14 2  o 283.404 25.580  98.512    17.314  0.0000    0.0000  98.512    17.314  ?       ?       283.404 25.580  0.000000       25.58045 
1 1 1 2   -14 3  o 132.959 11.733  21.544    3.7278  24.910    5.3339  18.329    5.2119  142.560 15.761  121.618 18.319  20.94153       24.16570 
1 1 1 2   -14 4  o 498.336 20.629  302.056   24.765  299.717   35.005  304.400   35.040  494.466 29.457  498.380 29.251  -3.913940      41.51321 
1 1 1 2   -14 5  o 774.068 30.333  733.970   56.576  725.943   79.915  742.036   80.106  763.979 43.508  772.628 43.116  -8.648804      61.25311 
1 1 1 2   -14 6  o 587.276 34.163  424.820   48.228  424.820   48.228  0.0000    0.0000  587.276 34.163  ?       ?       0.000000       34.16316 
1 1 1 2   -14 7  o 783.375 30.883  752.297   58.293  785.651   82.323  718.756   82.554  794.902 43.058  759.052 45.255  35.84930       62.46558 
1 1 1 2   -14 8  o 456.922 25.154  255.079   27.641  202.522   38.687  309.886   39.506  403.017 40.301  501.751 32.793  -98.73386      51.95742 
1 1 1 2   -14 9  o 503.841 30.438  311.496   36.852  0.0000    0.0000  311.496   36.852  ?       ?       503.841 30.438  0.000000       30.43821 
1 1 1 2   -14 10 o 216.896 13.838  57.162    7.2081  65.343    10.381  49.546    10.017  231.372 18.745  200.937 20.956  30.43448       28.11583 
1 1 1 2   -14 11 o 407.553 19.891  201.972   19.512  204.020   24.745  198.604   31.727  408.726 25.199  401.577 33.017  7.149506       41.53421 
1 1 1 2   -14 12 o 497.063 29.042  302.206   34.699  302.206   34.699  0.0000    0.0000  497.063 29.042  ?       ?       0.000000       29.04187 
1 1 1 2   -14 13 o 273.534 18.722  91.088    12.289  86.163    13.414  116.807   30.654  265.691 21.085  305.213 42.773  -39.52206      47.68752 
1 1 1 2   -14 14 o 742.675 26.560  671.604   47.545  791.267   72.856  582.843   62.748  802.782 37.697  688.670 37.886  114.1119       53.44546 
1 1 1 2   -14 15 o 664.021 27.859  537.447   44.561  507.044   53.712  604.581   79.815  643.203 34.718  698.032 47.647  -54.82904      58.95425 
1 1 1 2   -14 16 o 117.754 34.172  17.291    10.283  0.0000    0.0000  17.291    10.283  ?       ?       117.754 34.172  0.000000       34.17229 
1 1 1 2   -14 17 o 1067.32 41.878  1404.50   107.700 1445.49   130.822 1318.29   189.724 1077.78 50.417  1007.88 78.592  69.89441       93.37281 
1 1 1 2   -14 18 o 573.805 26.811  401.831   37.039  381.302   47.168  434.851   59.820  556.693 35.277  592.339 42.106  -35.64532      54.93056 
1 1 1 2   -14 19 o 60.631  27.445  -4.7994   8.6252  -4.7994   8.6252  0.0000    0.0000  60.631  27.445  ?       ?       0.000000       27.44535 
1 1 1 2   -14 20 o 635.170 25.615  492.513   39.199  433.876   67.726  522.051   48.069  587.740 48.152  652.426 30.603  -64.68561      57.05362 
1 1 1 2   -14 21 o 528.071 23.973  340.414   30.483  328.311   36.485  368.395   55.474  517.140 29.343  542.999 42.659  -25.85907      51.77660 
1 1 1 2   -14 22 o 249.964 23.720  76.840    14.143  0.0000    0.0000  76.840    14.143  ?       ?       249.964 23.720  0.000000       23.71967 
1 1 1 2   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -14 24 o 127.704 38.674  20.587    12.946  20.587    12.946  0.0000    0.0000  127.704 38.674  ?       ?       0.000000       38.67392 
1 1 1 2   -14 25 o 165.635 26.998  34.613    10.424  39.036    15.194  30.679    14.329  173.358 37.403  153.306 38.712  20.05174       53.82941 
1 1 1 2   -14 26 o 186.155 28.003  43.818    12.196  43.818    12.196  0.0000    0.0000  186.155 28.003  ?       ?       0.000000       28.00315 
1 1 1 2   -14 27 o 300.141 23.733  111.854   17.057  101.157   23.180  124.487   25.190  280.820 34.944  312.382 33.946  -31.56161      48.71790 
1 1 1 2   -14 28 o 410.109 42.552  222.557   41.519  228.351   48.229  205.972   81.595  409.016 49.872  335.474 95.927  73.54129       108.1167 
1 1 1 2   -14 29 o 273.661 31.124  96.536    20.198  65.710    29.719  122.995   27.534  210.008 57.118  304.604 38.286  -94.59579      68.76244 
1 1 1 2   -14 30 o 106.001 30.399  14.810    8.1826  18.991    9.6316  3.9658    15.512  119.158 32.561  94.059  39.745  25.09921       51.37964 
1 1 1 2   -14 31 o 179.200 27.511  41.854    11.522  44.255    14.672  37.990    18.612  180.571 34.919  161.488 45.695  19.08279       57.51002 
1 1 1 2   -14 32 o 95.381  37.971  8.8100    13.116  8.8100    13.116  0.0000    0.0000  95.381  37.971  ?       ?       0.000000       37.97115 
1 1 1 2   -14 33 o 75.020  29.591  5.1364    7.8964  4.6212    10.853  5.7158    11.510  81.499  33.752  85.136  34.958  -3.637032      48.59276 
1 1 1 2   -14 34 o 123.045 29.822  21.030    8.7654  21.808    12.667  20.315    12.142  121.784 38.492  118.136 37.726  3.647804       53.89690 
1 1 1 2   -14 35 o 138.675 28.756  26.699    9.3112  34.500    11.607  12.615    15.596  155.933 31.908  101.855 41.111  54.07806       52.04037 
1 1 1 2   -14 36 o 165.783 27.905  37.906    10.773  34.514    13.763  43.271    17.310  150.172 37.950  163.478 43.211  -13.30656      57.51030 
1 1 1 2   -13 0  o 828.375 33.148  842.491   66.159  851.703   93.556  833.276   93.569  825.886 47.117  816.556 47.672  9.330444       67.02682 
1 1 1 2   -13 1  o 923.124 67.365  1105.92   149.098 0.0000    0.0000  1105.92   149.098 ?       ?       923.124 67.365  0.000000       67.36452 
1 1 1 2   -13 2  o 492.832 25.705  297.258   30.478  288.452   43.017  306.133   43.189  481.842 37.269  496.840 36.255  -14.99829      51.99429 
1 1 1 2   -13 3  o 272.719 15.149  90.431    9.9352  93.084    12.537  85.953    16.289  276.155 18.919  264.012 25.888  12.14243       32.06437 
1 1 1 2   -13 4  o 1071.50 47.224  1447.11   121.861 1446.75   194.041 1447.34   156.593 1034.16 78.300  1056.01 61.690  -21.85242      99.68271 
1 1 1 2   -13 5  o 82.325  23.599  8.4623    4.9323  8.4623    4.9323  0.0000    0.0000  82.325  23.599  ?       ?       0.000000       23.59912 
1 1 1 2   -13 6  o 660.389 29.111  536.199   46.299  530.506   59.053  545.281   74.589  652.911 37.623  656.272 47.396  -3.360596      60.51357 
1 1 1 2   -13 7  o 330.233 19.924  133.133   15.810  115.102   22.032  152.277   22.702  304.633 30.361  351.701 26.942  -47.06778      40.59092 
1 1 1 2   -13 8  o 294.585 28.206  107.275   19.816  0.0000    0.0000  107.275   19.816  ?       ?       294.585 28.206  0.000000       28.20635 
1 1 1 2   -13 9  o 410.320 16.201  204.531   16.018  209.196   24.861  201.221   20.944  413.179 25.040  406.012 21.443  7.167389       32.96702 
1 1 1 2   -13 10 o 182.109 14.725  40.442    6.4189  49.472    8.4985  28.447    9.7943  201.140 17.681  150.162 28.048  50.97742       33.15543 
1 1 1 2   -13 11 o 477.778 20.419  277.870   23.498  274.932   28.184  284.569   42.556  474.326 24.697  478.990 37.089  -4.664612      44.55929 
1 1 1 2   -13 12 o 694.388 51.322  607.098   85.428  607.098   85.428  0.0000    0.0000  694.388 51.322  ?       ?       0.000000       51.32159 
1 1 1 2   -13 13 o 719.908 29.028  633.478   50.347  802.861   88.516  552.471   61.214  803.408 45.826  669.209 38.045  134.1986       59.56069 
1 1 1 2   -13 14 o 392.224 16.905  186.673   15.970  176.702   20.374  202.566   25.721  380.848 22.255  407.152 26.308  -26.30447      34.45858 
1 1 1 2   -13 15 o 823.355 59.950  854.328   118.351 0.0000    0.0000  854.328   118.351 ?       ?       823.355 59.950  0.000000       59.94998 
1 1 1 2   -13 16 o 985.742 37.861  1192.33   89.935  1234.07   126.845 1150.13   127.533 995.201 52.985  959.336 55.299  35.86487       76.58559 
1 1 1 2   -13 17 o 324.397 16.704  127.743   13.038  132.116   15.548  117.384   23.933  329.572 19.630  308.424 32.636  21.14749       38.08452 
1 1 1 2   -13 18 o 194.282 25.071  46.636    11.486  46.636    11.486  0.0000    0.0000  194.282 25.071  ?       ?       0.000000       25.07120 
1 1 1 2   -13 19 o 283.272 14.818  97.397    10.099  94.696    13.752  100.558   14.878  278.587 20.592  286.972 21.634  -8.384583      29.86752 
1 1 1 2   -13 20 o 566.024 26.473  391.400   36.076  354.115   57.211  416.012   46.483  532.346 44.934  581.621 33.242  -49.27490      55.89349 
1 1 1 2   -13 21 o 362.066 30.501  161.602   26.414  0.0000    0.0000  161.602   26.414  ?       ?       362.066 30.501  0.000000       30.50150 
1 1 1 2   -13 22 o 572.201 32.498  403.523   44.709  384.788   62.384  423.307   64.106  552.460 47.225  580.162 46.148  -27.70294      66.02971 
1 1 1 2   -13 23 o 226.633 17.518  62.728    9.5103  55.305    13.885  69.288    13.053  210.725 27.984  237.298 23.075  -26.57253      36.27065 
1 1 1 2   -13 24 o 251.983 22.080  78.040    13.297  77.997    17.158  78.104    21.039  250.335 28.921  248.472 36.131  1.863678       46.27978 
1 1 1 2   -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -13 26 o 139.271 40.304  25.251    14.323  28.116    15.252  3.8756    41.660  146.454 41.340  145.983 63.454  0.4708557      75.73231 
1 1 1 2   -13 27 o 356.880 25.142  158.205   21.523  142.951   28.630  178.032   32.640  334.217 36.052  372.946 36.728  -38.72852      51.46527 
1 1 1 2   -13 28 o 380.067 30.646  182.977   27.881  0.0000    0.0000  182.977   27.881  ?       ?       380.067 30.646  0.000000       30.64556 
1 1 1 2   -13 29 o 90.160  32.753  8.9729    9.2099  20.163    11.621  -9.9287   15.103  123.259 36.482  75.967  35.103  47.29212       50.62751 
1 1 1 2   -13 30 o 118.488 32.739  18.744    9.6760  17.868    11.980  20.388    16.411  116.482 37.501  125.366 43.918  -8.883331      57.75045 
1 1 1 2   -13 31 o 97.729  33.717  11.889    9.6545  11.889    9.6545  0.0000    0.0000  97.729  33.717  ?       ?       0.000000       33.71731 
1 1 1 2   -13 32 o 83.557  30.517  7.9707    8.0104  14.461    10.388  -1.5504   12.582  104.696 34.989  76.953  34.108  27.74358       48.86282 
1 1 1 2   -13 33 o 98.582  31.901  13.032    8.6618  19.529    11.574  4.7614    13.059  117.567 36.743  87.018  36.602  30.54951       51.86276 
1 1 1 2   -13 34 o 163.982 34.516  38.250    13.232  0.0000    0.0000  38.250    13.232  ?       ?       163.982 34.516  0.000000       34.51645 
1 1 1 2   -13 35 o 118.034 26.349  19.083    7.3180  12.426    9.0649  31.540    12.400  95.330  32.680  146.509 35.446  -51.17915      48.21207 
1 1 1 2   -13 36 o 74.886  28.438  6.3596    7.0893  5.4179    9.0937  7.8186    11.319  76.951  31.271  86.340  34.961  -9.389046      46.90534 
1 1 1 2   -12 0  o 219.148 22.469  59.134    11.720  0.0000    0.0000  59.134    11.720  ?       ?       219.148 22.469  0.000000       22.46938 
1 1 1 2   -12 1  f 204.008 22.166  51.333    10.742  0.0000    0.0000  51.333    10.742  ?       ?       204.008 22.166  0.000000       22.16561 
1 1 1 2   -12 2  o 414.922 17.515  209.605   17.505  207.566   24.752  211.645   24.760  411.069 25.060  415.172 24.816  -4.103485      35.26850 
1 1 1 2   -12 3  o 325.050 19.057  129.030   14.890  120.699   20.981  137.482   21.134  312.202 28.138  333.828 26.438  -21.62619      38.61006 
1 1 1 2   -12 4  o 351.584 28.640  152.999   24.100  152.999   24.100  0.0000    0.0000  351.584 28.640  ?       ?       0.000000       28.64017 
1 1 1 2   -12 5  o 515.171 20.920  324.175   25.965  324.478   36.681  323.871   36.759  512.348 29.783  511.829 29.878  0.5190430      42.18700 
1 1 1 2   -12 6  o 206.594 15.802  52.121    7.8215  32.814    9.5886  90.511    13.521  161.800 25.381  271.682 20.772  -109.8819      32.79752 
1 1 1 2   -12 7  o 429.895 34.263  230.542   35.266  0.0000    0.0000  230.542   35.266  ?       ?       429.895 34.263  0.000000       34.26288 
1 1 1 2   -12 8  o 220.449 13.220  59.110    7.0038  65.690    10.496  53.827    9.4037  231.564 18.939  209.491 18.793  22.07275       26.68090 
1 1 1 2   -12 9  o 419.563 19.863  214.862   20.063  216.935   32.363  213.567   25.568  417.838 32.333  416.803 25.532  1.034973       41.19836 
1 1 1 2   -12 10 o 398.939 22.167  194.716   21.266  177.873   29.825  212.136   30.331  378.145 32.999  414.030 30.560  -35.88495      44.97621 
1 1 1 2   -12 11 f 147.950 23.199  27.327    8.0142  27.327    8.0142  0.0000    0.0000  147.950 23.199  ?       ?       0.000000       23.19924 
1 1 1 2   -12 12 o 188.876 13.883  43.443    6.2861  52.814    8.3954  31.487    9.4836  207.965 16.866  158.628 25.638  49.33694       30.68805 
1 1 1 2   -12 13 o 364.589 16.125  161.428   14.158  159.687   19.749  163.270   20.308  361.538 22.742  365.511 23.132  -3.973846      32.43900 
1 1 1 2   -12 14 o 808.181 61.577  833.866   119.240 0.0000    0.0000  833.866   119.240 ?       ?       808.181 61.577  0.000000       61.57670 
1 1 1 2   -12 15 o 972.812 50.359  1180.57   117.871 1151.54   135.849 1268.97   237.090 954.878 59.220  960.567 103.888 -5.689148      119.5814 
1 1 1 2   -12 16 o 572.006 26.145  398.754   36.010  405.463   56.883  394.267   46.517  572.746 41.417  566.874 34.148  5.872070       53.67949 
1 1 1 2   -12 17 o 984.674 55.506  1212.10   131.416 1212.10   131.416 0.0000    0.0000  984.674 55.506  ?       ?       0.000000       55.50565 
1 1 1 2   -12 18 o 910.491 46.234  1026.54   101.297 1030.87   115.640 1012.26   210.003 908.885 52.930  863.231 102.784 45.65442       115.6114 
1 1 1 2   -12 19 o 411.277 20.560  205.723   20.350  209.334   27.679  201.476   30.021  413.594 27.884  405.083 30.932  8.510376       41.64452 
1 1 1 2   -12 20 o 402.212 18.491  196.587   17.907  187.424   24.808  206.554   25.875  391.342 26.412  410.952 26.217  -19.60977      37.21423 
1 1 1 2   -12 21 o 436.756 32.084  234.989   33.595  0.0000    0.0000  234.989   33.595  ?       ?       436.756 32.084  0.000000       32.08440 
1 1 1 2   -12 22 o 288.818 18.198  101.632   12.624  104.779   15.290  94.890    22.378  292.696 21.793  275.727 34.361  16.96906       40.68958 
1 1 1 2   -12 23 o 310.174 21.756  117.697   16.188  139.869   30.200  108.757   19.176  334.004 38.134  297.006 27.039  36.99765       46.74767 
1 1 1 2   -12 24 o 207.148 25.270  53.232    12.376  53.232    12.376  0.0000    0.0000  207.148 25.270  ?       ?       0.000000       25.27030 
1 1 1 2   -12 25 o 340.914 20.620  142.289   16.892  141.268   27.036  142.942   21.634  335.772 33.812  340.145 26.555  -4.372620      42.99349 
1 1 1 2   -12 26 o 279.643 19.505  95.949    13.086  92.007    15.336  106.504   25.095  272.808 23.513  289.049 36.794  -16.24103      43.66528 
1 1 1 2   -12 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -12 28 o 72.475  29.955  2.2913    8.5252  -3.3486   11.819  8.4091    12.309  74.044  32.925  96.185  37.231  -22.14073      49.70094 
1 1 1 2   -12 29 o 223.061 20.164  61.866    10.742  57.868    12.514  73.060    20.939  214.136 24.655  234.427 38.320  -20.29097      45.56617 
1 1 1 2   -12 30 o 160.331 32.921  34.231    12.316  34.231    12.316  0.0000    0.0000  160.331 32.921  ?       ?       0.000000       32.92142 
1 1 1 2   -12 31 o 71.223  29.347  2.7594    8.1485  0.6712    9.9433  7.0293    14.219  72.988  31.359  95.541  38.998  -22.55308      50.04244 
1 1 1 2   -12 32 o 146.389 22.229  27.542    7.6093  22.876    9.3841  36.499    13.002  130.004 30.439  163.128 34.114  -33.12379      45.71961 
1 1 1 2   -12 33 o 192.936 33.011  51.110    14.824  0.0000    0.0000  51.110    14.824  ?       ?       192.936 33.011  0.000000       33.01097 
1 1 1 2   -12 34 o 126.421 28.176  21.881    8.3798  27.805    10.926  13.419    13.058  140.256 32.848  102.317 38.655  37.93966       50.72684 
1 1 1 2   -12 35 o 92.179  29.597  11.623    7.4656  12.703    10.084  10.312    11.106  96.804  34.381  92.121  35.442  4.682953       49.37799 
1 1 1 2   -12 36 o 73.050  29.318  4.9700    7.8832  4.9700    7.8832  0.0000    0.0000  73.050  29.318  ?       ?       0.000000       29.31775 
1 1 1 2   -11 0  o 369.357 29.584  169.069   26.160  0.0000    0.0000  169.069   26.160  ?       ?       369.357 29.584  0.000000       29.58353 
1 1 1 2   -11 1  o 224.648 11.381  61.266    6.1525  59.166    8.7624  63.308    8.6408  220.041 16.617  227.783 15.811  -7.742020      22.93723 
1 1 1 2   -11 2  o 465.312 19.199  264.141   21.521  251.648   30.399  276.692   30.471  451.467 28.029  473.943 26.739  -22.47522      38.73748 
1 1 1 2   -11 3  f 300.237 19.404  110.242   13.990  110.242   13.990  0.0000    0.0000  300.237 19.404  ?       ?       0.000000       19.40400 
1 1 1 2   -11 4  o 221.488 9.9539  59.477    5.3090  62.598    7.5008  56.343    7.5154  226.797 13.764  215.017 14.564  11.78033       20.03844 
1 1 1 2   -11 5  o 100.803 16.238  12.650    3.8175  5.8432    5.5369  18.816    5.2703  73.049  25.515  123.054 18.296  -50.00546      31.39727 
1 1 1 2   -11 6  o 203.113 16.890  50.479    8.2074  0.0000    0.0000  50.479    8.2074  ?       ?       203.113 16.890  0.000000       16.89011 
1 1 1 2   -11 7  o 303.417 15.370  112.049   11.223  109.241   18.362  113.724   14.179  297.360 25.833  304.954 19.359  -7.593964      32.28172 
1 1 1 2   -11 8  f 385.740 15.098  180.899   14.033  182.227   18.441  179.073   21.630  386.162 19.847  381.842 23.578  4.319305       30.81923 
1 1 1 2   -11 9  o 474.321 19.373  274.550   22.138  251.197   31.133  298.436   31.486  450.713 28.761  492.241 26.594  -41.52783      39.17185 
1 1 1 2   -11 10 o 351.898 22.160  151.830   18.731  151.830   18.731  0.0000    0.0000  351.898 22.160  ?       ?       0.000000       22.16041 
1 1 1 2   -11 11 o 309.495 13.998  116.390   10.432  130.847   12.447  82.260    19.126  327.911 15.769  256.283 31.578  71.62781       35.29658 
1 1 1 2   -11 12 o 436.602 18.419  232.182   19.371  223.003   27.154  241.692   27.641  425.814 26.546  443.547 25.926  -17.73288      37.10569 
1 1 1 2   -11 13 o 378.546 24.185  175.615   21.987  0.0000    0.0000  175.615   21.987  ?       ?       378.546 24.185  0.000000       24.18453 
1 1 1 2   -11 14 o 343.739 16.457  143.586   13.617  138.820   16.146  155.327   25.341  337.447 19.908  354.932 29.850  -17.48465      35.87955 
1 1 1 2   -11 15 o 784.595 39.596  761.175   74.761  776.681   105.186 745.347   106.278 783.408 55.984  766.159 57.885  17.24890       80.52906 
1 1 1 2   -11 16 o 127.919 19.290  20.280    5.7723  27.947    9.2100  15.320    7.4077  149.350 26.514  110.032 27.862  39.31875       38.46180 
1 1 1 2   -11 17 o 442.278 26.844  238.839   28.528  238.839   28.528  0.0000    0.0000  442.278 26.844  ?       ?       0.000000       26.84436 
1 1 1 2   -11 18 o 424.866 21.166  219.475   21.642  212.852   26.862  231.728   36.537  417.482 26.793  433.917 35.179  -16.43558      44.22037 
1 1 1 2   -11 19 o 713.862 36.325  625.972   62.397  620.270   87.314  631.923   89.202  704.409 51.703  710.720 52.355  -6.310974      73.58107 
1 1 1 2   -11 20 o 878.625 50.998  965.777   107.712 0.0000    0.0000  965.777   107.712 ?       ?       878.625 50.998  0.000000       50.99768 
1 1 1 2   -11 21 o 572.571 24.296  399.806   33.509  426.655   46.982  372.008   47.805  588.970 33.175  548.822 36.283  40.14801       49.16397 
1 1 1 2   -11 22 o 791.700 41.621  779.394   79.272  777.782   111.026 781.069   113.221 779.208 59.468  780.006 60.599  -0.7978516     84.90443 
1 1 1 2   -11 23 o 425.311 27.465  222.152   28.051  222.152   28.051  0.0000    0.0000  425.311 27.465  ?       ?       0.000000       27.46527 
1 1 1 2   -11 24 o 278.970 22.976  95.567    15.337  91.026    20.244  101.684   23.498  270.155 31.638  284.783 34.906  -14.62854      47.11069 
1 1 1 2   -11 25 o 502.641 21.336  308.851   25.832  290.521   37.027  326.233   36.057  483.731 31.883  513.846 29.185  -30.11490      43.22368 
1 1 1 2   -11 26 o 337.891 39.069  145.682   31.284  0.0000    0.0000  145.682   31.284  ?       ?       337.891 39.069  0.000000       39.06919 
1 1 1 2   -11 27 o 267.198 17.688  87.529    11.346  80.711    14.938  96.824    17.442  254.687 24.601  278.613 26.239  -23.92606      35.96785 
1 1 1 2   -11 28 o 268.493 20.237  89.056    13.021  87.321    19.674  90.408    17.370  261.556 31.809  268.109 27.212  -6.553070      41.86039 
1 1 1 2   -11 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -11 30 o 202.399 23.939  51.907    11.471  44.973    14.298  64.436    19.218  184.201 33.379  218.870 37.732  -34.66898      50.37763 
1 1 1 2   -11 31 o 240.338 23.777  73.316    13.615  64.579    17.431  86.989    21.806  220.039 33.900  254.074 36.604  -34.03552      49.89034 
1 1 1 2   -11 32 o 263.131 41.535  97.755    25.511  0.0000    0.0000  97.755    25.511  ?       ?       263.131 41.535  0.000000       41.53457 
1 1 1 2   -11 33 o 68.510  26.381  4.5083    6.1568  3.4234    7.3891  6.9720    11.135  69.402  28.194  86.981  34.866  -17.57893      44.83860 
1 1 1 2   -11 34 o 81.427  29.039  8.1442    7.2010  16.342    9.1855  -4.9281   11.599  107.940 32.551  68.123  31.217  39.81640       45.10067 
1 1 1 2   -11 35 o 79.952  39.037  -28.5712  24.741  -28.5712  24.741  0.0000    0.0000  79.952  39.037  ?       ?       0.000000       39.03717 
1 1 1 2   -11 36 o 149.307 25.468  30.248    8.8513  36.174    11.728  22.405    13.492  159.099 31.647  119.995 39.870  39.10371       50.90314 
1 1 1 2   -10 0  o 628.786 31.872  489.831   48.225  485.392   68.193  494.272   68.209  617.408 46.082  623.362 45.639  -5.954346      64.85764 
1 1 1 2   -10 1  o 156.566 9.8802  29.774    3.7155  30.739    5.1559  28.730    5.3591  158.667 13.590  153.205 14.668  5.461960       19.99619 
1 1 1 2   -10 2  o 278.917 24.259  95.806    16.173  95.806    16.173  0.0000    0.0000  278.917 24.259  ?       ?       0.000000       24.25892 
1 1 1 2   -10 3  o 394.930 16.189  189.626   15.403  190.404   21.726  188.839   21.841  394.337 22.920  392.654 23.143  1.683350       32.57156 
1 1 1 2   -10 4  o 411.729 22.257  207.314   22.041  165.756   31.007  249.764   31.338  364.172 35.727  450.086 28.994  -85.91388      46.01171 
1 1 1 2   -10 5  o 205.732 12.863  51.465    6.3571  46.895    9.5592  55.090    8.5122  195.189 20.596  212.366 16.738  -17.17673      26.53927 
1 1 1 2   -10 6  o 203.130 17.567  50.500    8.5304  0.0000    0.0000  50.500    8.5304  ?       ?       203.130 17.567  0.000000       17.56717 
1 1 1 2   -10 7  o 280.223 17.596  95.804    11.844  85.635    16.639  106.250   16.863  263.033 26.566  293.883 23.976  -30.84912      35.78562 
1 1 1 2   -10 8  o 143.892 11.468  25.228    3.9510  28.733    6.2257  22.864    5.1124  152.816 17.171  136.328 15.827  16.48782       23.35284 
1 1 1 2   -10 9  o 371.981 29.449  171.500   26.231  171.500   26.231  0.0000    0.0000  371.981 29.449  ?       ?       0.000000       29.44888 
1 1 1 2   -10 10 o 601.800 29.746  447.777   43.084  530.685   60.650  363.320   61.213  649.976 38.827  531.707 48.210  118.2695       61.90069 
1 1 1 2   -10 11 o 592.197 26.187  431.394   37.347  434.547   47.520  426.301   60.401  590.904 33.447  579.302 43.505  11.60199       54.87657 
1 1 1 2   -10 12 o 469.696 28.262  272.328   31.899  0.0000    0.0000  272.328   31.899  ?       ?       469.696 28.262  0.000000       28.26168 
1 1 1 2   -10 13 o 68.917  22.588  5.5680    4.3357  8.8323    5.4050  -0.3235   7.2611  84.293  24.863  62.558  26.836  21.73563       36.58325 
1 1 1 2   -10 14 f 538.336 22.089  353.697   28.647  348.587   40.275  358.930   40.755  531.425 31.533  539.313 31.437  -7.887817      44.52718 
1 1 1 2   -10 15 o 248.543 13.668  75.015    8.1699  72.811    11.284  77.443    11.844  244.123 19.303  251.762 19.642  -7.638870      27.53912 
1 1 1 2   -10 16 o 542.656 31.680  361.412   41.324  361.412   41.324  0.0000    0.0000  542.656 31.680  ?       ?       0.000000       31.68033 
1 1 1 2   -10 17 o 1141.42 49.685  1620.51   136.588 1652.38   217.042 1599.62   175.755 1126.31 80.346  1122.22 65.151  4.089478       103.4416 
1 1 1 2   -10 18 o 241.655 15.700  70.976    9.1102  71.887    15.588  70.503    11.227  241.583 27.198  240.398 19.512  1.184341       33.47364 
1 1 1 2   -10 19 o 351.431 21.615  150.414   18.250  0.0000    0.0000  150.414   18.250  ?       ?       351.431 21.615  0.000000       21.61474 
1 1 1 2   -10 20 o 913.258 41.383  1030.03   91.005  1063.06   116.041 977.259   146.677 921.625 52.368  871.238 70.331  50.38702       87.68665 
1 1 1 2   -10 21 o 279.373 19.078  95.129    12.790  87.886    16.720  105.344   19.858  267.293 26.249  292.420 28.490  -25.12671      38.73828 
1 1 1 2   -10 22 o 73.647  31.710  -0.7570   10.209  -0.7570   10.209  0.0000    0.0000  73.647  31.710  ?       ?       0.000000       31.71041 
1 1 1 2   -10 23 o 255.247 18.215  79.491    11.151  77.630    13.111  84.356    21.200  251.644 21.796  259.511 34.706  -7.867279      40.98269 
1 1 1 2   -10 24 o 353.592 19.451  152.500   16.541  130.703   26.300  166.764   21.275  323.668 34.172  368.832 24.023  -45.16348      41.77100 
1 1 1 2   -10 25 o 465.036 45.095  275.636   49.994  0.0000    0.0000  275.636   49.994  ?       ?       465.036 45.095  0.000000       45.09505 
1 1 1 2   -10 26 o 181.994 25.116  41.434    10.742  40.206    13.812  43.314    17.087  176.959 33.557  182.001 39.983  -5.042084      52.19927 
1 1 1 2   -10 27 o 224.834 17.381  62.035    9.3615  63.185    12.020  60.262    14.926  225.735 22.348  218.432 29.021  7.303284       36.62871 
1 1 1 2   -10 28 o 139.783 27.735  25.154    9.0294  30.926    11.338  15.143    14.930  154.241 31.513  115.228 41.725  39.01278       52.28753 
1 1 1 2   -10 29 o 451.934 30.059  259.426   32.610  259.426   32.610  0.0000    0.0000  451.934 30.059  ?       ?       0.000000       30.05915 
1 1 1 2   -10 30 o 193.596 56.598  56.590    28.115  56.590    28.115  0.0000    0.0000  193.596 56.598  ?       ?       0.000000       56.59759 
1 1 1 2   -10 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -10 32 f 231.571 23.501  68.534    12.957  75.281    16.462  57.548    21.006  239.430 29.073  198.174 44.944  41.25603       53.52738 
1 1 1 2   -10 33 o 271.898 20.879  93.904    13.601  92.381    19.918  95.235    18.617  261.031 32.294  267.608 29.294  -6.577820      43.60081 
1 1 1 2   -10 34 o 262.565 35.298  97.121    21.809  97.121    21.809  0.0000    0.0000  262.565 35.298  ?       ?       0.000000       35.29767 
1 1 1 2   -10 35 o 61.752  26.400  1.1077    6.9832  -3.7396   8.3515  12.373    12.732  58.147  26.586  98.373  37.922  -40.22603      46.31287 
1 1 1 2   -10 36 o 67.293  27.120  3.8671    6.7758  8.0522    8.1987  -5.1506   12.035  81.563  30.669  67.937  31.372  13.62634       43.87277 
1 1 1 2   -9  0  o 589.141 19.933  422.712   28.310  433.885   40.053  411.558   40.020  594.351 27.992  578.554 28.742  15.79785       40.12077 
1 1 1 2   -9  1  o 677.244 49.374  581.163   80.174  581.163   80.174  0.0000    0.0000  677.244 49.374  ?       ?       0.000000       49.37426 
1 1 1 2   -9  2  o 812.357 47.235  830.413   92.239  844.307   112.949 802.596   159.822 810.812 58.085  761.351 88.604  49.46143       105.9460 
1 1 1 2   -9  3  o 579.196 25.087  410.073   34.996  355.512   56.340  444.349   44.655  532.152 44.253  601.055 30.877  -68.90363      53.96046 
1 1 1 2   -9  4  o 668.967 27.928  548.306   45.006  491.622   57.444  638.411   72.425  629.417 37.979  715.360 42.122  -85.94293      56.71605 
1 1 1 2   -9  5  o 498.146 37.304  308.302   44.537  0.0000    0.0000  308.302   44.537  ?       ?       498.146 37.304  0.000000       37.30390 
1 1 1 2   -9  6  o 510.102 18.804  316.483   23.118  312.283   35.603  319.545   30.398  503.973 29.389  511.177 24.705  -7.203308      38.39344 
1 1 1 2   -9  7  o 868.074 37.560  934.988   78.529  969.683   100.571 880.789   125.699 876.862 47.687  821.810 63.856  55.05145       79.69683 
1 1 1 2   -9  8  o 210.095 23.014  54.460    11.482  54.460    11.482  0.0000    0.0000  210.095 23.014  ?       ?       0.000000       23.01362 
1 1 1 2   -9  9  o 512.160 21.955  320.478   27.084  422.118   38.377  219.615   38.230  586.114 27.195  418.437 38.267  167.6771       46.94583 
1 1 1 2   -9  10 o 592.306 23.667  429.777   33.775  452.211   59.985  419.363   40.870  598.509 41.776  582.883 29.135  15.62567       50.93200 
1 1 1 2   -9  11 o 390.806 32.711  190.439   30.580  0.0000    0.0000  190.439   30.580  ?       ?       390.806 32.711  0.000000       32.71096 
1 1 1 2   -9  12 o 601.876 30.164  448.405   43.691  462.622   60.578  432.992   63.074  604.599 41.759  582.540 45.201  22.05945       61.53819 
1 1 1 2   -9  13 o 135.484 13.484  22.472    4.3520  24.933    6.0771  19.881    6.2352  142.036 18.135  125.982 21.256  16.05347       27.94123 
1 1 1 2   -9  14 o 582.412 23.136  414.784   32.466  414.618   57.468  414.862   39.347  574.100 41.748  580.684 28.151  -6.584229      50.35239 
1 1 1 2   -9  15 o 161.994 22.808  32.583    8.6732  32.583    8.6732  0.0000    0.0000  161.994 22.808  ?       ?       0.000000       22.80750 
1 1 1 2   -9  16 o 481.546 21.870  282.455   25.360  295.365   35.256  268.615   36.504  490.558 29.911  467.005 32.582  23.55283       44.22937 
1 1 1 2   -9  17 f 269.518 16.550  88.309    10.717  85.648    14.297  91.721    16.191  264.593 22.598  273.522 24.787  -8.929169      33.54226 
1 1 1 2   -9  18 o 339.274 28.221  141.106   22.906  0.0000    0.0000  141.106   22.906  ?       ?       339.274 28.221  0.000000       28.22084 
1 1 1 2   -9  19 o 53.737  23.479  -1.2521   5.7674  2.1150    7.9330  -5.0270   8.3996  70.982  29.070  59.351  26.952  11.63136       39.64198 
1 1 1 2   -9  20 o 160.783 17.348  31.678    6.6274  22.494    9.3952  40.775    9.3502  133.205 29.945  182.010 21.706  -48.80432      36.98439 
1 1 1 2   -9  21 o 226.852 29.948  63.927    16.001  63.927    16.001  0.0000    0.0000  226.852 29.948  ?       ?       0.000000       29.94775 
1 1 1 2   -9  22 o 241.458 26.702  71.983    15.306  71.983    15.306  0.0000    0.0000  241.458 26.702  ?       ?       0.000000       26.70228 
1 1 1 2   -9  23 o 654.554 29.676  525.987   46.774  491.358   58.503  587.341   77.873  628.899 38.719  683.024 47.521  -54.12500      61.29806 
1 1 1 2   -9  24 o 288.459 24.653  102.345   17.004  96.660    24.131  107.953   23.965  277.054 37.001  293.804 34.439  -16.75015      50.54827 
1 1 1 2   -9  25 o 362.098 39.618  165.721   34.069  0.0000    0.0000  165.721   34.069  ?       ?       362.098 39.618  0.000000       39.61765 
1 1 1 2   -9  26 o 168.968 21.979  35.501    8.7535  25.166    12.156  46.633    12.616  139.242 35.923  192.540 27.957  -53.29884      45.51947 
1 1 1 2   -9  27 o 266.584 23.171  88.046    14.765  79.435    19.188  100.544   23.118  249.987 32.566  280.726 34.859  -30.73930      47.70395 
1 1 1 2   -9  28 o 121.090 33.210  19.148    9.9986  19.148    9.9986  0.0000    0.0000  121.090 33.210  ?       ?       0.000000       33.21048 
1 1 1 2   -9  29 o 190.348 18.801  44.972    8.5274  42.310    9.8404  52.999    17.087  183.421 22.706  199.868 36.766  -16.44647      43.21244 
1 1 1 2   -9  30 o 407.563 25.718  209.831   25.176  200.382   34.026  221.262   37.426  389.572 36.607  407.699 38.478  -18.12653      53.10997 
1 1 1 2   -9  31 o 91.949  37.149  6.7999    12.749  0.0000    0.0000  6.7999    12.749  ?       ?       91.949  37.149  0.000000       37.14944 
1 1 1 2   -9  32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -9  33 o 59.362  25.343  0.6745    6.4194  3.2547    8.0937  -3.7016   10.540  71.149  29.275  66.890  30.303  4.258667       42.13414 
1 1 1 2   -9  34 o 61.636  26.976  -0.3373   7.6416  -0.3373   7.6416  0.0000    0.0000  61.636  26.976  ?       ?       0.000000       26.97626 
1 1 1 2   -9  35 o 172.643 22.037  39.023    8.9758  30.992    10.922  55.734    15.755  147.714 31.582  196.879 34.398  -49.16588      46.69765 
1 1 1 2   -9  36 o 64.301  29.935  -6.3842   11.299  0.0000    0.0000  -6.3842   11.299  ?       ?       64.301  29.935  0.000000       29.93535 
1 1 1 2   -8  0  o 243.851 10.782  72.054    6.3319  75.323    7.7766  65.622    10.907  249.125 12.975  231.615 19.692  17.51067       23.58210 
1 1 1 2   -8  1  o 359.955 21.329  158.037   18.452  158.037   18.452  0.0000    0.0000  359.955 21.329  ?       ?       0.000000       21.32916 
1 1 1 2   -8  2  o 378.663 17.650  174.258   16.091  161.511   26.416  181.778   20.289  362.056 30.505  386.081 21.857  -24.02505      37.52686 
1 1 1 2   -8  3  o 281.068 13.767  95.854    9.3134  70.713    15.434  110.252   11.680  239.249 27.203  301.216 16.120  -61.96742      31.61999 
1 1 1 2   -8  4  o 464.477 22.608  262.983   25.275  0.0000    0.0000  262.983   25.275  ?       ?       464.477 22.608  0.000000       22.60763 
1 1 1 2   -8  5  o 463.285 18.593  260.833   20.754  251.725   37.559  264.836   24.900  451.358 34.735  466.175 22.188  -14.81726      41.21702 
1 1 1 2   -8  6  o 520.764 22.800  330.592   28.596  322.022   46.124  335.943   36.446  509.647 37.754  523.416 28.955  -13.76923      47.57905 
1 1 1 2   -8  7  o 441.671 21.538  237.784   22.897  237.784   22.897  0.0000    0.0000  441.671 21.538  ?       ?       0.000000       21.53846 
1 1 1 2   -8  8  o 148.584 9.9411  26.814    3.5455  38.050    5.2071  17.102    4.8412  176.891 12.269  117.437 17.618  59.45455       21.46919 
1 1 1 2   -8  9  o 226.236 13.733  62.228    7.4652  75.447    12.654  55.171    9.2457  248.053 21.337  212.361 18.209  35.69200       28.05044 
1 1 1 2   -8  10 o 616.985 24.316  465.892   36.149  455.134   64.242  470.877   43.728  600.190 44.655  618.348 29.376  -18.15796      53.45141 
1 1 1 2   -8  11 o 502.403 29.668  312.102   35.825  0.0000    0.0000  312.102   35.825  ?       ?       502.403 29.668  0.000000       29.66801 
1 1 1 2   -8  12 o 586.585 26.678  423.579   37.681  434.153   60.209  416.772   48.312  585.000 42.930  577.938 34.786  7.061951       55.25443 
1 1 1 2   -8  13 o 327.863 18.587  131.292   14.652  130.725   18.451  132.259   24.107  325.992 23.604  325.729 31.030  0.2630920      38.98676 
1 1 1 2   -8  14 o 102.355 22.598  13.288    5.4345  13.288    5.4345  0.0000    0.0000  102.355 22.598  ?       ?       0.000000       22.59763 
1 1 1 2   -8  15 o 500.091 19.242  304.549   23.188  304.079   35.149  304.912   30.854  496.815 29.436  498.685 25.714  -1.870422      39.08625 
1 1 1 2   -8  16 o 535.143 22.612  349.118   29.149  349.551   51.392  348.912   35.392  529.815 40.485  533.719 27.560  -3.904602      48.97581 
1 1 1 2   -8  17 o 659.565 32.659  533.653   51.842  0.0000    0.0000  533.653   51.842  ?       ?       659.565 32.659  0.000000       32.65850 
1 1 1 2   -8  18 o 225.496 15.800  61.851    8.5472  64.197    14.605  60.629    10.541  228.122 27.044  222.755 19.807  5.367233       33.52122 
1 1 1 2   -8  19 o 330.660 16.614  132.707   13.220  119.006   22.765  139.679   16.239  310.931 30.729  338.858 19.938  -27.92676      36.63019 
1 1 1 2   -8  20 o 853.143 34.488  892.379   70.889  887.586   85.477  902.940   126.870 847.748 41.894  843.406 62.757  4.341248       75.45573 
1 1 1 2   -8  21 o 186.751 21.983  42.947    9.7217  42.947    9.7217  0.0000    0.0000  186.751 21.983  ?       ?       0.000000       21.98321 
1 1 1 2   -8  22 o 257.093 22.665  81.019    13.924  90.773    18.548  68.428    21.075  271.052 28.784  232.496 38.921  38.55623       48.40815 
1 1 1 2   -8  23 o 179.408 23.332  39.853    9.8667  33.101    12.847  49.561    15.406  161.092 34.097  198.205 33.380  -37.11252      47.71680 
1 1 1 2   -8  24 o 291.849 37.595  107.218   25.874  0.0000    0.0000  107.218   25.874  ?       ?       291.849 37.595  0.000000       37.59484 
1 1 1 2   -8  25 o 455.886 22.692  254.463   24.897  216.064   38.614  281.784   32.571  414.197 39.077  477.943 28.355  -63.74567      48.28039 
1 1 1 2   -8  26 o 64.021  25.951  2.1822    6.2443  3.2241    7.2501  -0.8112   12.289  70.614  28.192  80.169  34.656  -9.554863      44.67412 
1 1 1 2   -8  27 o 320.045 29.918  128.605   22.849  128.605   22.849  0.0000    0.0000  320.045 29.918  ?       ?       0.000000       29.91791 
1 1 1 2   -8  28 o 160.405 20.178  32.079    7.6415  28.201    8.7869  44.113    15.479  148.867 25.357  183.191 36.282  -34.32462      44.26476 
1 1 1 2   -8  29 o 476.189 30.670  288.713   35.072  287.233   49.786  290.171   49.413  461.267 45.291  464.333 44.628  -3.066589      63.58400 
1 1 1 2   -8  30 o 269.818 26.148  92.554    16.820  0.0000    0.0000  92.554    16.820  ?       ?       269.818 26.148  0.000000       26.14790 
1 1 1 2   -8  31 o 283.279 20.365  100.443   13.835  113.991   20.770  89.637    18.549  296.356 29.418  262.278 29.823  34.07822       41.89054 
1 1 1 2   -8  32 o 308.284 20.252  119.528   14.990  113.462   22.452  124.406   20.134  291.428 32.462  309.642 27.209  -18.21451      42.35685 
1 1 1 2   -8  33 o 113.471 50.166  7.7788    27.049  7.7788    27.049  0.0000    0.0000  113.471 50.166  ?       ?       0.000000       50.16630 
1 1 1 2   -8  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -8  35 o 137.313 24.199  25.296    7.7290  17.092    9.2294  44.557    14.142  108.873 32.583  175.126 34.676  -66.25280      47.58204 
1 1 1 2   -8  36 o 86.259  34.582  8.1084    10.956  16.025    23.405  5.8865    12.399  111.971 48.109  84.674  35.643  27.29720       59.87432 
1 1 1 2   -7  0  o 295.290 24.903  106.901   17.588  106.901   17.588  0.0000    0.0000  295.290 24.903  ?       ?       0.000000       24.90259 
1 1 1 2   -7  1  o 158.282 10.900  30.434    4.1399  31.996    7.2502  29.678    5.0428  161.319 18.979  156.026 13.521  5.292877       23.30225 
1 1 1 2   -7  2  o 587.790 29.774  423.007   42.114  326.139   59.522  520.106   59.593  509.611 48.982  649.084 38.198  -139.4732      62.11515 
1 1 1 2   -7  3  o 324.312 19.803  128.087   15.431  0.0000    0.0000  128.087   15.431  ?       ?       324.312 19.803  0.000000       19.80284 
1 1 1 2   -7  4  o 456.312 18.249  252.856   20.063  238.615   28.325  267.194   28.422  441.739 26.684  467.837 25.258  -26.09753      36.74229 
1 1 1 2   -7  5  o 342.700 12.779  142.277   10.554  145.581   13.733  137.509   16.496  346.256 16.475  335.957 20.434  10.29959       26.24848 
1 1 1 2   -7  6  o 203.736 15.309  50.550    7.4747  50.550    7.4747  0.0000    0.0000  203.736 15.309  ?       ?       0.000000       15.30859 
1 1 1 2   -7  7  o 303.610 19.340  112.322   14.102  112.322   14.102  0.0000    0.0000  303.610 19.340  ?       ?       0.000000       19.33992 
1 1 1 2   -7  8  o 262.832 12.777  83.795    8.0835  113.341   11.514  55.078    11.351  305.443 15.666  211.602 22.568  93.84113       27.47266 
1 1 1 2   -7  9  o 772.709 34.860  736.973   64.863  706.353   82.845  785.478   104.268 750.398 45.949  784.883 55.381  -34.48425      71.96127 
1 1 1 2   -7  10 o 104.391 21.812  13.761    5.3198  0.0000    0.0000  13.761    5.3198  ?       ?       104.391 21.812  0.000000       21.81231 
1 1 1 2   -7  11 o 214.559 11.995  55.916    6.1885  59.598    8.4847  51.731    9.0459  221.016 16.010  205.452 18.433  15.56380       24.41485 
1 1 1 2   -7  12 o 612.368 25.350  460.528   37.397  454.552   44.964  473.939   67.356  605.903 30.840  609.459 46.120  -3.556458      55.48064 
1 1 1 2   -7  13 o 254.102 25.166  79.951    15.236  79.951    15.236  0.0000    0.0000  254.102 25.166  ?       ?       0.000000       25.16603 
1 1 1 2   -7  14 o 379.993 17.322  175.927   15.849  170.476   18.752  189.558   29.653  373.261 20.893  390.336 31.741  -17.07532      37.99969 
1 1 1 2   -7  15 o 152.089 20.198  28.640    7.2332  39.148    11.154  21.015    9.5019  176.817 26.983  128.153 31.043  48.66336       41.13124 
1 1 1 2   -7  16 o 293.578 24.510  105.800   17.213  0.0000    0.0000  105.800   17.213  ?       ?       293.578 24.510  0.000000       24.50986 
1 1 1 2   -7  17 o 360.781 27.466  159.613   23.744  176.451   43.199  152.324   28.422  373.414 49.107  350.940 33.971  22.47461       59.71189 
1 1 1 2   -7  18 f 384.087 21.690  179.600   20.031  181.008   27.626  178.038   29.086  384.117 30.029  380.530 31.955  3.587158       43.85041 
1 1 1 2   -7  19 o 529.651 24.944  341.654   31.807  339.718   40.104  344.937   52.220  526.721 31.684  528.185 41.279  -1.463745      52.03669 
1 1 1 2   -7  20 o 294.033 28.902  106.371   20.252  106.371   20.252  0.0000    0.0000  294.033 28.902  ?       ?       0.000000       28.90247 
1 1 1 2   -7  21 o 758.328 34.940  706.978   63.795  700.512   99.629  711.471   83.055  744.511 55.835  755.902 45.725  -11.39099      72.16936 
1 1 1 2   -7  22 o 190.116 21.768  44.506    9.8112  44.621    12.822  44.345    15.239  188.952 29.036  187.043 35.033  1.908249       45.50211 
1 1 1 2   -7  23 o 865.836 66.519  977.495   137.982 0.0000    0.0000  977.495   137.982 ?       ?       865.836 66.519  0.000000       66.51897 
1 1 1 2   -7  24 o 504.850 23.877  311.763   29.019  295.914   45.467  322.658   37.695  486.495 39.039  511.454 30.669  -24.95905      49.64495 
1 1 1 2   -7  25 o 137.822 22.771  23.797    7.3123  18.976    8.6809  35.574    13.568  121.754 29.782  166.397 34.891  -44.64266      45.87308 
1 1 1 2   -7  26 o 546.645 38.167  377.667   50.054  377.667   50.054  0.0000    0.0000  546.645 38.167  ?       ?       0.000000       38.16695 
1 1 1 2   -7  27 o 604.680 32.481  459.501   47.243  406.882   69.827  503.919   64.155  551.121 53.139  624.394 42.818  -73.27240      68.24311 
1 1 1 2   -7  28 o 190.665 18.548  44.955    8.4302  39.830    11.624  50.643    12.245  176.579 28.216  200.334 25.924  -23.75487      38.31682 
1 1 1 2   -7  29 o 143.174 31.764  27.043    10.692  0.0000    0.0000  27.043    10.692  ?       ?       143.174 31.764  0.000000       31.76411 
1 1 1 2   -7  30 o 431.663 21.839  232.630   22.685  212.388   35.422  246.704   29.537  400.216 37.082  439.979 27.951  -39.76297      46.43631 
1 1 1 2   -7  31 o 72.849  26.173  5.9181    5.8607  6.1791    7.2225  5.4149    10.028  77.085  28.827  82.474  33.078  -5.388741      43.87682 
1 1 1 2   -7  32 o 123.940 27.699  20.565    8.0792  20.565    8.0792  0.0000    0.0000  123.940 27.699  ?       ?       0.000000       27.69879 
1 1 1 2   -7  33 f 57.147  23.329  1.9825    5.0890  0.1842    6.0723  6.2256    9.3276  56.704  24.436  81.038  32.099  -24.33407      40.34153 
1 1 1 2   -7  34 o 166.536 19.580  35.565    7.7222  39.436    10.283  30.559    11.694  172.163 25.512  146.182 33.808  25.98080       42.35385 
1 1 1 2   -7  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -6  5  f 418.074 19.085  212.404   19.212  212.368   24.228  212.465   31.535  417.204 24.157  415.726 31.658  1.478271       39.82243 
1 1 1 2   -6  6  o 414.212 24.882  209.504   24.767  209.504   24.767  0.0000    0.0000  414.212 24.882  ?       ?       0.000000       24.88184 
1 1 1 2   -6  7  o 772.156 27.939  728.275   51.997  802.692   73.442  653.480   73.628  806.812 37.810  725.893 42.196  80.91901       56.65728 
1 1 1 2   -6  8  f 416.052 17.096  210.184   17.136  207.717   24.127  212.695   24.341  412.358 24.344  417.302 24.266  -4.944092      34.37234 
1 1 1 2   -6  9  o 718.183 42.810  642.610   73.889  0.0000    0.0000  642.610   73.889  ?       ?       718.183 42.810  0.000000       42.80957 
1 1 1 2   -6  10 o 353.924 14.916  152.065   12.717  142.160   23.367  156.233   15.158  339.543 28.776  358.362 17.574  -18.81827      33.71762 
1 1 1 2   -6  11 o 124.709 10.452  18.946    3.1178  19.034    5.7453  18.909    3.7119  123.548 19.940  124.338 12.537  -0.7900009     23.55397 
1 1 1 2   -6  12 o 415.171 24.708  211.834   24.653  211.834   24.653  0.0000    0.0000  415.171 24.708  ?       ?       0.000000       24.70773 
1 1 1 2   -6  13 o 259.271 17.224  82.110    10.720  82.110    10.720  0.0000    0.0000  259.271 17.224  ?       ?       0.000000       17.22369 
1 1 1 2   -6  14 o 101.460 12.373  12.656    2.9682  15.109    5.3371  11.558    3.5715  109.506 20.951  96.300  15.918  13.20609       26.31161 
1 1 1 2   -6  15 o 352.241 15.193  150.797   12.890  154.855   15.258  140.682   24.089  356.513 17.783  336.879 29.930  19.63379       34.81422 
1 1 1 2   -6  16 o 256.685 23.253  80.920    14.254  0.0000    0.0000  80.920    14.254  ?       ?       256.685 23.253  0.000000       23.25305 
1 1 1 2   -6  17 o 326.847 17.741  129.891   13.947  123.354   19.085  137.383   20.431  317.325 25.117  334.924 25.459  -17.59894      35.76296 
1 1 1 2   -6  18 o 357.048 17.297  154.778   14.865  168.785   20.125  137.957   22.053  372.175 22.503  335.509 27.467  36.66623       35.50746 
1 1 1 2   -6  19 f 663.667 47.618  547.330   75.788  547.330   75.788  0.0000    0.0000  663.667 47.618  ?       ?       0.000000       47.61766 
1 1 1 2   -6  20 o 1021.06 39.439  1283.41   97.038  1221.37   168.874 1313.99   118.567 974.057 72.328  1028.47 47.883  -54.41730      86.74203 
1 1 1 2   -6  21 f 538.593 24.828  353.815   32.196  335.702   43.040  376.832   48.516  522.130 34.334  552.602 36.571  -30.47229      50.16274 
1 1 1 2   -6  22 o 881.074 45.968  969.794   97.440  0.0000    0.0000  969.794   97.440  ?       ?       881.074 45.968  0.000000       45.96756 
1 1 1 2   -6  23 o 625.534 33.188  482.558   49.941  468.094   68.535  498.933   72.924  609.676 46.923  628.710 48.417  -19.03424      67.42381 
1 1 1 2   -6  24 o 105.638 26.684  14.186    6.8064  9.3752    8.4495  23.078    11.487  91.397  31.543  134.189 35.072  -42.79155      47.16964 
1 1 1 2   -6  25 o 290.966 21.176  103.817   14.774  103.817   14.774  0.0000    0.0000  290.966 21.176  ?       ?       0.000000       21.17612 
1 1 1 2   -6  26 f 559.086 27.307  386.650   36.747  340.210   57.635  418.457   47.699  512.281 47.129  577.675 34.356  -65.39331      58.32269 
1 1 1 2   -6  27 o 587.264 33.437  434.942   47.211  440.519   64.116  428.336   69.776  579.998 46.169  566.489 51.584  13.50995       69.22833 
1 1 1 2   -6  28 o 509.101 50.943  352.417   61.774  0.0000    0.0000  352.417   61.774  ?       ?       509.101 50.943  0.000000       50.94329 
1 1 1 2   -6  29 o 90.046  24.986  10.451    5.6227  3.9747    6.4914  29.908    11.252  69.220  26.969  150.527 31.951  -81.30650      41.81143 
1 1 1 2   -6  30 o 267.999 22.259  90.193    14.272  95.242    18.897  83.488    21.776  271.734 29.266  249.404 37.309  22.33025       47.41809 
1 1 1 2   -6  31 o 356.538 38.279  173.060   32.434  173.060   32.434  0.0000    0.0000  356.538 38.279  ?       ?       0.000000       38.27871 
1 1 1 2   -6  32 o 141.048 20.106  25.404    6.6528  21.615    7.7133  36.413    13.147  127.694 25.907  161.956 34.671  -34.26183      43.28071 
1 1 1 2   -6  33 o 40.269  18.971  -4.8023   4.7704  -5.2762   5.6016  -3.5513   9.1013  44.018  20.681  61.837  28.071  -17.81893      34.86705 
1 1 1 2   -6  34 o 158.638 30.367  34.909    11.207  0.0000    0.0000  34.909    11.207  ?       ?       158.638 30.367  0.000000       30.36703 
1 1 1 2   -6  35 f 179.098 21.858  42.040    9.2557  52.041    11.292  21.560    16.158  197.854 24.138  117.828 43.292  80.02545       49.56650 
1 1 1 2   -5  0  o 397.039 21.370  191.941   20.408  164.573   28.864  219.301   28.860  365.265 33.090  423.137 28.415  -57.87125      43.61621 
1 1 1 2   -5  1  o 516.362 29.127  326.332   36.163  0.0000    0.0000  326.332   36.163  ?       ?       516.362 29.127  0.000000       29.12665 
1 1 1 2   -5  2  o 580.232 22.802  409.715   31.879  412.049   45.084  407.380   45.085  579.526 32.351  576.168 32.544  3.357910       45.88820 
1 1 1 2   -5  3  o 731.908 36.227  659.005   63.815  687.247   90.263  630.784   90.232  740.866 50.772  708.431 53.145  32.43567       73.49936 
1 1 1 2   -5  4  o 494.145 19.618  296.664   23.357  288.807   42.258  300.120   28.028  483.738 36.452  496.336 23.456  -12.59784      43.34715 
1 1 1 2   -5  5  o 577.886 27.725  407.998   38.568  407.998   38.568  0.0000    0.0000  577.886 27.725  ?       ?       0.000000       27.72495 
1 1 1 2   -5  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -5  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -5  9  o 410.552 17.381  204.746   17.188  197.326   20.401  222.900   31.911  402.435 21.071  425.508 31.283  -23.07306      37.71720 
1 1 1 2   -5  10 o 293.515 13.341  104.518   9.4290  107.571   17.587  103.287   11.170  295.982 24.840  291.464 15.935  4.517792       29.51205 
1 1 1 2   -5  11 o 441.139 20.607  237.347   21.886  232.958   35.490  240.040   27.802  433.155 34.216  442.263 26.156  -9.108276      43.06784 
1 1 1 2   -5  12 o 79.600  16.052  7.9674    2.9782  7.9674    2.9782  0.0000    0.0000  79.600  16.052  ?       ?       0.000000       16.05201 
1 1 1 2   -5  13 o 430.307 23.753  227.367   24.581  231.434   34.189  223.014   35.365  430.751 33.130  422.002 35.028  8.749207       48.21373 
1 1 1 2   -5  14 f 390.217 17.342  185.546   16.297  200.681   29.515  178.908   19.546  401.959 30.645  382.255 21.264  19.70361       37.30012 
1 1 1 2   -5  15 f 565.591 41.360  402.524   56.086  0.0000    0.0000  402.524   56.086  ?       ?       565.591 41.360  0.000000       41.36018 
1 1 1 2   -5  16 o 387.499 16.891  182.502   15.764  192.778   21.894  171.440   22.717  397.156 22.932  373.940 25.312  23.21606       34.15491 
1 1 1 2   -5  17 f 526.453 24.654  338.076   31.248  336.796   39.306  340.274   51.513  523.815 31.223  523.383 41.097  0.4327393      51.61275 
1 1 1 2   -5  18 o 324.934 24.800  129.082   19.308  129.082   19.308  0.0000    0.0000  324.934 24.800  ?       ?       0.000000       24.80047 
1 1 1 2   -5  19 o 887.152 43.814  972.061   93.551  986.299   130.677 957.091   133.988 883.990 61.617  869.062 64.317  14.92859       89.06886 
1 1 1 2   -5  20 o 420.381 24.557  215.573   24.814  204.557   33.430  229.090   37.031  407.422 34.306  430.909 35.923  -23.48755      49.67199 
1 1 1 2   -5  21 o 338.316 33.710  141.639   27.167  0.0000    0.0000  141.639   27.167  ?       ?       338.316 33.710  0.000000       33.71001 
1 1 1 2   -5  22 o 1078.19 50.020  1460.65   129.848 1467.36   204.691 1456.14   167.972 1047.39 81.592  1061.41 65.875  -14.02100      104.8655 
1 1 1 2   -5  23 o 174.551 17.780  37.358    7.3883  40.660    10.835  34.488    10.101  180.783 25.534  166.122 26.041  14.66139       36.47126 
1 1 1 2   -5  24 o 517.520 30.704  330.586   38.190  324.017   51.856  338.372   56.455  507.152 42.750  516.810 45.718  -9.657867      62.59177 
1 1 1 2   -5  25 o 425.466 31.761  225.122   32.389  225.122   32.389  0.0000    0.0000  425.466 31.761  ?       ?       0.000000       31.76077 
1 1 1 2   -5  26 o 265.247 21.610  86.717    13.719  95.538    17.334  71.930    22.443  277.196 26.213  235.064 41.040  42.13144       48.69703 
1 1 1 2   -5  27 o 191.829 33.500  47.516    14.950  0.0000    0.0000  47.516    14.950  ?       ?       191.829 33.500  0.000000       33.50018 
1 1 1 2   -5  28 o 229.408 31.599  67.620    17.036  30.327    38.802  76.525    18.962  163.088 65.183  243.590 33.099  -80.50209      73.10494 
1 1 1 2   -5  29 o 198.887 20.254  49.389    9.5899  55.060    11.997  39.351    15.961  208.663 24.267  169.730 39.667  38.93365       46.50108 
1 1 1 2   -5  30 o 410.374 26.940  214.544   26.543  217.910   38.020  211.344   37.072  401.618 39.732  395.930 39.302  5.688629       55.88627 
1 1 1 2   -5  31 o 204.797 28.178  54.832    13.563  58.176    14.063  10.231    51.358  210.952 28.327  143.909 65.847  67.04349       71.68201 
1 1 1 2   -5  32 o 123.189 21.814  19.698    6.2501  22.649    7.3862  12.256    11.729  131.348 24.184  99.807  36.847  31.54094       44.07409 
1 1 1 2   -5  33 o 75.643  31.840  3.1137    9.8937  0.0000    0.0000  3.1137    9.8937  ?       ?       75.643  31.840  0.000000       31.84028 
1 1 1 2   -5  34 o 140.454 28.447  27.189    9.3151  47.612    30.080  25.023    9.7967  156.290 58.750  133.090 31.059  23.19981       66.45481 
1 1 1 2   -5  35 o 171.848 19.835  38.243    8.0785  37.952    9.8147  38.852    14.225  168.024 24.952  160.319 37.435  7.704849       44.98866 
1 1 1 2   -4  0  o 272.519 13.964  90.106    9.1564  0.0000    0.0000  90.106    9.1564  ?       ?       272.519 13.964  0.000000       13.96367 
1 1 1 2   -4  1  o 248.732 11.509  74.967    6.8925  68.503    10.506  79.852    9.1324  236.990 18.510  256.414 14.816  -19.42409      23.70871 
1 1 1 2   -4  2  o 1009.35 49.690  1271.44   120.714 1309.10   170.707 1233.76   170.723 1007.70 70.615  976.062 72.977  31.63647       101.5490 
1 1 1 2   -4  3  o 127.282 7.9786  19.649    2.4394  19.544    3.4425  19.755    3.4572  126.629 11.382  127.317 11.367  -0.6875916     16.08586 
1 1 1 2   -4  4  o 329.487 26.542  133.062   20.935  133.062   20.935  0.0000    0.0000  329.487 26.542  ?       ?       0.000000       26.54204 
1 1 1 2   -4  5  f 495.585 18.246  298.140   21.794  330.009   26.099  224.740   39.609  521.009 20.791  425.674 38.974  95.33484       44.17320 
1 1 1 2   -4  6  o 884.692 34.503  960.652   73.551  949.008   103.951 972.326   104.083 871.688 49.600  882.697 49.034  -11.00824      69.74627 
1 1 1 2   -4  7  o 906.976 65.306  1052.03   142.040 0.0000    0.0000  1052.03   142.040 ?       ?       906.976 65.306  0.000000       65.30610 
1 1 1 2   -4  8  o 322.500 16.186  126.303   12.562  131.298   20.690  123.387   15.809  327.239 26.414  318.137 20.696  9.101624       33.55586 
1 1 1 2   -4  9  o 473.536 23.872  273.609   27.203  260.024   57.293  277.562   30.909  452.004 53.541  476.248 26.993  -24.24377      59.96070 
1 1 1 2   -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -4  11 o 313.610 19.421  120.022   14.632  120.022   14.632  0.0000    0.0000  313.610 19.421  ?       ?       0.000000       19.42094 
1 1 1 2   -4  12 o 435.998 23.841  233.109   25.000  231.585   34.794  234.736   35.944  431.242 33.687  433.818 34.606  -2.576202      48.29439 
1 1 1 2   -4  13 o 77.269  12.032  7.4040    2.1715  3.1516    4.3477  8.8172    2.5065  59.251  22.322  84.366  12.699  -25.11504      25.68167 
1 1 1 2   -4  14 o 224.175 24.876  62.318    13.237  0.0000    0.0000  62.318    13.237  ?       ?       224.175 24.876  0.000000       24.87645 
1 1 1 2   -4  15 o 276.690 18.076  93.458    12.008  96.791    16.608  89.807    17.383  280.246 24.802  269.323 27.103  10.92340       36.73882 
1 1 1 2   -4  16 o 256.186 14.733  79.780    9.0737  91.002    15.459  73.881    11.208  272.248 23.757  245.911 19.026  26.33701       30.43658 
1 1 1 2   -4  17 o 201.457 24.125  50.062    11.501  50.062    11.501  0.0000    0.0000  201.457 24.125  ?       ?       0.000000       24.12503 
1 1 1 2   -4  18 f 312.796 23.108  119.454   17.327  119.454   17.327  0.0000    0.0000  312.796 23.108  ?       ?       0.000000       23.10761 
1 1 1 2   -4  19 o 703.485 37.047  607.957   62.698  580.810   86.996  637.295   90.440  681.252 53.319  714.003 52.841  -32.75128      75.06691 
1 1 1 2   -4  20 o 500.916 31.411  307.685   37.795  305.984   59.329  308.847   49.031  493.527 50.506  499.139 41.051  -5.612427      65.08447 
1 1 1 2   -4  21 o 381.195 31.235  178.953   28.494  0.0000    0.0000  178.953   28.494  ?       ?       381.195 31.235  0.000000       31.23494 
1 1 1 2   -4  22 o 368.398 21.778  165.624   19.283  155.710   24.471  181.867   31.321  355.714 28.739  383.164 34.218  -27.44943      44.68565 
1 1 1 2   -4  23 o 117.908 20.398  17.382    5.5963  17.156    7.4988  17.665    8.4076  116.159 27.219  117.781 29.605  -1.621902      40.21586 
1 1 1 2   -4  24 o 111.249 26.813  15.764    7.1163  15.764    7.1163  0.0000    0.0000  111.249 26.813  ?       ?       0.000000       26.81273 
1 1 1 2   -4  25 o 181.739 19.165  40.684    8.2823  38.559    10.355  44.457    13.798  175.598 25.143  187.096 31.677  -11.49797      40.44230 
1 1 1 2   -4  26 o 325.087 21.521  130.061   16.796  131.046   23.641  129.058   23.866  323.186 30.666  320.478 31.243  2.708801       43.77802 
1 1 1 2   -4  27 o 624.704 50.510  522.222   75.529  0.0000    0.0000  522.222   75.529  ?       ?       624.704 50.510  0.000000       50.50981 
1 1 1 2   -4  28 o 550.391 33.294  387.444   44.033  373.865   60.305  402.952   64.445  525.026 48.111  543.218 49.689  -18.19196      69.16447 
1 1 1 2   -4  29 o 161.569 20.074  32.760    7.6618  34.990    9.4458  28.472    13.100  165.643 24.346  144.725 37.268  20.91811       44.51594 
1 1 1 2   -4  30 o 220.752 25.142  62.250    13.161  62.250    13.161  0.0000    0.0000  220.752 25.142  ?       ?       0.000000       25.14209 
1 1 1 2   -4  31 o 62.757  22.341  4.3887    4.2602  4.8012    5.1197  3.4601    7.6817  66.802  24.397  70.940  28.773  -4.138680      37.72371 
1 1 1 2   -4  32 o 108.837 34.811  16.326    10.335  0.0000    0.0000  16.326    10.335  ?       ?       108.837 34.811  0.000000       34.81090 
1 1 1 2   -4  33 o 136.462 20.015  24.025    6.3980  28.616    7.7961  14.554    11.197  147.963 22.535  103.323 36.270  44.63967       42.70071 
1 1 1 2   -4  34 o 145.001 19.751  27.228    6.7346  28.589    8.1832  24.373    11.855  146.409 23.981  127.620 36.588  18.78888       43.74650 
1 1 1 2   -4  35 o 155.335 25.239  32.601    9.1403  32.601    9.1403  0.0000    0.0000  155.335 25.239  ?       ?       0.000000       25.23857 
1 1 1 2   -3  0  o 276.905 14.012  93.026    9.3368  0.0000    0.0000  93.026    9.3368  ?       ?       276.905 14.012  0.000000       14.01206 
1 1 1 2   -3  1  o 216.237 9.7592  56.626    5.0816  51.059    7.1619  62.271    7.2114  204.872 14.575  226.488 13.246  -21.61545      19.69504 
1 1 1 2   -3  2  o 371.713 15.066  167.546   13.492  166.729   19.077  168.364   19.085  369.945 21.452  371.776 21.353  -1.831573      30.26758 
1 1 1 2   -3  3  o 140.783 11.407  24.121    3.8437  24.121    3.8437  0.0000    0.0000  140.783 11.407  ?       ?       0.000000       11.40653 
1 1 1 2   -3  4  o 160.941 9.3220  31.406    3.6066  43.634    5.2017  20.087    5.0049  189.623 11.415  127.708 16.627  61.91577       20.16873 
1 1 1 2   -3  5  o 1124.65 48.726  1576.18   131.986 1604.81   210.390 1557.60   169.485 1106.94 79.251  1105.79 63.756  1.149902       101.7133 
1 1 1 2   -3  6  o 715.084 40.679  632.326   69.937  0.0000    0.0000  632.326   69.937  ?       ?       715.084 40.679  0.000000       40.67863 
1 1 1 2   -3  7  o 376.763 20.682  172.807   18.740  163.694   26.278  182.240   26.734  364.925 30.094  385.419 28.942  -20.49417      41.75254 
1 1 1 2   -3  8  f 440.932 23.219  237.008   24.630  242.133   34.610  231.751   35.057  443.620 32.542  433.644 33.752  9.976044       46.88472 
1 1 1 2   -3  9  o 953.400 37.667  1121.46   86.529  1108.37   104.883 1149.35   153.115 942.690 46.226  942.958 67.709  -0.2677002     81.98367 
1 1 1 2   -3  10 o 393.096 32.356  190.929   30.435  190.929   30.435  0.0000    0.0000  393.096 32.356  ?       ?       0.000000       32.35597 
1 1 1 2   -3  11 o 283.798 12.690  97.716    8.6730  97.758    12.113  97.671    12.424  283.171 17.808  282.969 18.284  0.2018433      25.52334 
1 1 1 2   -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -3  13 o 215.959 18.225  57.167    9.4135  0.0000    0.0000  57.167    9.4135  ?       ?       215.959 18.225  0.000000       18.22492 
1 1 1 2   -3  14 o 454.070 21.212  252.183   23.189  256.068   36.937  249.655   29.791  452.969 34.025  449.767 27.569  3.201721       43.79182 
1 1 1 2   -3  15 o 59.249  17.598  4.3198    2.7001  2.9372    3.9263  5.5603    3.7190  56.746  21.248  67.579  20.780  -10.83270      29.71981 
1 1 1 2   -3  16 o 352.760 19.003  151.535   16.124  147.793   20.082  158.323   27.050  347.444 24.090  357.901 31.631  -10.45761      39.75978 
1 1 1 2   -3  17 o 235.344 22.553  67.901    12.657  67.901    12.657  0.0000    0.0000  235.344 22.553  ?       ?       0.000000       22.55285 
1 1 1 2   -3  18 f 362.017 21.807  159.603   18.971  146.742   25.704  174.990   28.115  345.447 31.155  377.478 31.127  -32.03085      44.04050 
1 1 1 2   -3  19 o 290.087 16.650  102.225   11.612  105.178   14.467  96.877    19.467  293.786 20.526  280.501 29.172  13.28537       35.66990 
1 1 1 2   -3  20 f 1039.44 80.576  1416.77   200.624 0.0000    0.0000  1416.77   200.624 ?       ?       1039.44 80.576  0.000000       80.57586 
1 1 1 2   -3  21 o 119.483 19.856  17.788    5.5266  18.204    6.8520  17.012    9.3491  120.151 24.454  116.109 32.219  4.041176       40.44867 
1 1 1 2   -3  22 o 594.592 28.638  433.432   40.988  431.074   63.342  435.131   53.762  586.383 45.089  592.411 37.787  -6.028503      58.82915 
1 1 1 2   -3  23 o 196.574 24.496  47.869    11.374  47.869    11.374  0.0000    0.0000  196.574 24.496  ?       ?       0.000000       24.49585 
1 1 1 2   -3  24 o 640.472 28.079  504.730   43.311  517.538   75.646  498.484   52.827  636.007 49.659  633.352 34.681  2.655151       60.57018 
1 1 1 2   -3  25 o 407.009 25.948  204.487   25.364  222.165   34.704  184.216   37.162  420.843 34.458  379.895 41.176  40.94742       53.69201 
1 1 1 2   -3  26 o 296.583 22.163  108.581   15.755  0.0000    0.0000  108.581   15.755  ?       ?       296.583 22.163  0.000000       22.16346 
1 1 1 2   -3  27 o 340.135 20.183  142.586   16.499  127.978   26.653  151.662   21.009  315.397 35.626  348.901 25.109  -33.50443      43.58559 
1 1 1 2   -3  28 o 149.890 19.202  28.083    6.7891  33.925    8.3482  16.673    11.667  164.289 21.568  114.072 37.031  50.21661       42.85445 
1 1 1 2   -3  29 o 108.733 24.112  15.354    6.1635  15.354    6.1635  0.0000    0.0000  108.733 24.112  ?       ?       0.000000       24.11158 
1 1 1 2   -3  30 o 82.170  22.200  8.7511    4.5072  8.5218    5.2097  9.4336    8.9875  81.515  24.499  89.978  32.400  -8.463158      40.62009 
1 1 1 2   -3  31 o 241.430 21.011  73.762    12.125  87.589    16.140  55.850    18.370  260.139 26.049  198.503 39.719  61.63623       47.49890 
1 1 1 2   -3  32 o 176.486 23.117  40.424    9.6130  0.0000    0.0000  40.424    9.6130  ?       ?       176.486 23.117  0.000000       23.11668 
1 1 1 2   -3  33 f 136.064 18.135  23.656    5.8090  24.445    6.9980  21.907    10.418  136.684 21.950  123.478 33.913  13.20543       40.39668 
1 1 1 2   -3  34 o 198.924 19.519  50.908    9.2534  59.702    12.766  41.173    13.432  211.133 25.565  168.505 34.188  42.62817       42.68923 
1 1 1 2   -2  0  o 435.440 19.029  230.378   19.956  241.779   25.221  211.288   32.635  445.349 23.541  414.249 32.902  31.10019       40.45601 
1 1 1 2   -2  1  o 871.082 38.609  935.218   80.992  886.839   103.774 1010.61   129.547 841.590 51.319  892.476 60.482  -50.88599      79.32002 
1 1 1 2   -2  2  o 465.455 27.270  264.900   30.510  264.900   30.510  0.0000    0.0000  465.455 27.270  ?       ?       0.000000       27.27044 
1 1 1 2   -2  3  o 216.758 11.100  56.953    5.7892  64.231    7.0454  41.825    10.158  230.083 12.733  184.051 23.388  46.03181       26.62993 
1 1 1 2   -2  4  o 292.223 17.036  103.814   11.967  109.299   16.920  98.323    16.927  298.920 23.638  283.184 25.017  15.73679       34.41762 
1 1 1 2   -2  5  o 276.974 19.247  93.488    12.790  102.423   21.895  88.861    15.758  287.678 32.070  269.189 24.516  18.48926       40.36680 
1 1 1 2   -2  6  o 922.206 66.301  1089.48   146.630 0.0000    0.0000  1089.48   146.630 ?       ?       922.206 66.301  0.000000       66.30122 
1 1 1 2   -2  7  o 721.731 32.250  638.460   56.051  643.893   89.898  635.004   71.692  716.047 52.365  716.171 41.644  -0.1240845     66.90512 
1 1 1 2   -2  8  o 679.020 30.409  564.505   49.723  593.681   79.863  546.036   63.541  689.127 48.309  664.477 39.791  24.65027       62.58652 
1 1 1 2   -2  9  o 574.334 42.989  411.039   59.175  411.039   59.175  0.0000    0.0000  574.334 42.989  ?       ?       0.000000       42.98863 
1 1 1 2   -2  10 o 788.739 40.597  773.430   77.046  770.188   108.312 776.750   109.618 775.312 58.292  778.251 58.776  -2.938538      82.78071 
1 1 1 2   -2  11 o 361.977 21.476  160.145   18.683  159.828   25.859  160.492   27.024  359.502 30.069  359.862 31.420  -0.3599243     43.48960 
1 1 1 2   -2  12 o 673.655 48.827  581.841   78.872  0.0000    0.0000  581.841   78.872  ?       ?       673.655 48.827  0.000000       48.82744 
1 1 1 2   -2  13 o 572.016 26.879  403.197   37.015  439.089   59.409  380.421   47.324  588.463 42.095  551.284 35.750  37.17871       55.22707 
1 1 1 2   -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -2  15 o 442.111 20.824  238.513   22.164  227.944   27.520  258.027   37.394  430.715 26.595  455.811 34.231  -25.09601      43.34769 
1 1 1 2   -2  16 o 447.336 37.510  248.387   40.138  248.387   40.138  0.0000    0.0000  447.336 37.510  ?       ?       0.000000       37.51031 
1 1 1 2   -2  17 o 430.450 24.813  226.080   25.677  210.290   35.224  243.985   37.509  412.706 35.703  444.888 35.210  -32.18210      50.14429 
1 1 1 2   -2  18 o 845.888 43.488  883.754   88.512  834.635   123.854 935.026   126.540 811.532 63.727  860.692 61.299  -49.16071      88.42287 
1 1 1 2   -2  19 o 757.395 56.807  721.448   103.117 0.0000    0.0000  721.448   103.117 ?       ?       757.395 56.807  0.000000       56.80695 
1 1 1 2   -2  20 o 210.096 16.014  53.768    8.0613  52.868    10.106  55.343    13.367  207.728 20.414  211.493 26.780  -3.765549      33.67311 
1 1 1 2   -2  21 o 96.439  17.386  11.620    3.8991  8.1861    4.6271  20.031    7.2415  80.935  22.743  126.118 24.667  -45.18249      33.55187 
1 1 1 2   -2  22 o 694.321 58.014  618.522   96.359  618.522   96.359  0.0000    0.0000  694.321 58.014  ?       ?       0.000000       58.01419 
1 1 1 2   -2  23 o 638.164 40.233  508.968   61.671  519.312   76.963  490.410   103.085 638.586 50.328  604.489 72.053  34.09735       87.88917 
1 1 1 2   -2  24 o 250.953 20.006  77.213    12.020  86.033    16.117  66.156    18.045  263.741 25.634  228.820 33.671  34.92107       42.31851 
1 1 1 2   -2  25 o 392.298 33.580  193.313   31.498  0.0000    0.0000  193.313   31.498  ?       ?       392.298 33.580  0.000000       33.57993 
1 1 1 2   -2  26 o 70.204  20.566  6.1538    3.7090  5.0790    4.4407  8.6335    6.7449  66.881  22.875  85.110  28.187  -18.22845      36.30086 
1 1 1 2   -2  27 o 176.520 19.930  38.763    8.3450  52.504    10.921  19.479    12.937  205.040 22.427  122.825 38.909  82.21575       44.90988 
1 1 1 2   -2  28 o 195.638 21.459  47.957    9.9692  47.957    9.9692  0.0000    0.0000  195.638 21.459  ?       ?       0.000000       21.45879 
1 1 1 2   -2  29 o 291.144 23.621  106.885   16.460  126.346   22.631  85.027    23.985  312.493 30.380  248.857 41.374  63.63539       51.33012 
1 1 1 2   -2  30 o 230.968 19.307  66.810    10.668  66.312    14.439  67.408    15.829  226.333 26.954  226.677 29.633  -0.3438416     40.05787 
1 1 1 2   -2  31 o 138.508 31.131  26.227    10.156  0.0000    0.0000  26.227    10.156  ?       ?       138.508 31.131  0.000000       31.13096 
1 1 1 2   -2  32 o 124.938 17.801  19.898    5.2177  18.162    6.4041  23.327    8.9985  117.092 23.472  130.315 29.314  -13.22311      37.55358 
1 1 1 2   -2  33 o 192.436 18.934  47.274    8.6826  56.568    11.560  35.247    13.151  207.773 23.456  155.434 35.786  52.33978       42.78788 
1 1 1 2   -2  34 o 194.369 26.437  51.107    12.084  51.107    12.084  0.0000    0.0000  194.369 26.437  ?       ?       0.000000       26.43713 
1 1 1 2   -1  0  f 530.695 20.698  342.356   26.467  334.086   37.431  350.626   37.430  522.280 29.810  535.278 29.073  -12.99780      41.63981 
1 1 1 2   -1  1  f 504.120 36.773  313.678   44.447  313.678   44.447  0.0000    0.0000  504.120 36.773  ?       ?       0.000000       36.77295 
1 1 1 2   -1  2  o 321.381 25.952  126.556   19.965  126.556   19.965  0.0000    0.0000  321.381 25.952  ?       ?       0.000000       25.95228 
1 1 1 2   -1  3  f 418.299 22.116  213.128   22.255  243.518   31.484  182.777   31.464  445.730 29.422  384.778 34.227  60.95227       45.13471 
1 1 1 2   -1  4  o 946.419 46.515  1113.86   105.956 1067.18   149.844 1160.54   149.845 910.837 68.648  952.563 65.558  -41.72540      94.92312 
1 1 1 2   -1  5  o 776.096 55.495  759.357   103.294 0.0000    0.0000  759.357   103.294 ?       ?       776.096 55.495  0.000000       55.49505 
1 1 1 2   -1  6  o 561.998 33.169  387.966   44.804  414.915   77.538  374.458   54.896  571.959 56.906  549.343 41.704  22.61603       70.55168 
1 1 1 2   -1  7  o 559.286 28.565  382.538   38.442  375.515   53.986  389.762   54.754  550.392 40.921  560.861 40.714  -10.46899      57.72481 
1 1 1 2   -1  8  o 578.915 42.215  416.373   58.596  416.373   58.596  0.0000    0.0000  578.915 42.215  ?       ?       0.000000       42.21539 
1 1 1 2   -1  9  o 527.326 31.886  341.984   40.404  328.358   48.075  374.757   74.558  514.321 39.008  541.050 57.982  -26.72858      69.88280 
1 1 1 2   -1  10 o 487.224 26.018  290.716   30.493  290.293   42.373  291.171   43.917  483.526 36.569  483.764 37.905  -0.2388306     52.67003 
1 1 1 2   -1  11 o 95.518  21.966  11.563    4.9598  0.0000    0.0000  11.563    4.9598  ?       ?       95.518  21.966  0.000000       21.96649 
1 1 1 2   -1  12 o 647.170 50.626  540.106   78.470  0.0000    0.0000  540.106   78.470  ?       ?       647.170 50.626  0.000000       50.62562 
1 1 1 2   -1  13 o 650.448 34.102  527.243   53.364  536.236   74.446  517.739   76.534  646.164 48.066  632.911 50.507  13.25317       69.72277 
1 1 1 2   -1  14 o 427.867 24.211  224.651   24.908  213.803   34.325  236.715   36.199  413.844 34.674  435.572 34.711  -21.72852      49.06218 
1 1 1 2   -1  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   -1  16 o 239.740 27.314  70.982    15.527  70.982    15.527  0.0000    0.0000  239.740 27.314  ?       ?       0.000000       27.31371 
1 1 1 2   -1  17 o 516.751 26.536  325.791   32.994  300.177   45.760  353.525   47.617  492.974 38.760  535.728 37.044  -42.75397      53.61523 
1 1 1 2   -1  18 o 604.012 44.357  452.001   64.231  0.0000    0.0000  452.001   64.231  ?       ?       604.012 44.357  0.000000       44.35693 
1 1 1 2   -1  19 o 325.538 21.429  129.172   16.748  121.039   22.940  138.455   24.509  313.450 30.708  335.459 30.599  -22.00848      43.35070 
1 1 1 2   -1  20 f 457.573 26.042  255.906   28.650  258.551   39.800  253.062   41.274  457.287 36.350  451.823 38.195  5.464203       52.72757 
1 1 1 2   -1  21 o 281.637 22.311  97.084    15.046  97.084    15.046  0.0000    0.0000  281.637 22.311  ?       ?       0.000000       22.31070 
1 1 1 2   -1  22 o 220.168 16.994  59.158    8.9633  58.518    11.501  60.147    14.304  218.139 22.146  220.108 27.518  -1.969070      35.32243 
1 1 1 2   -1  23 o 603.699 38.027  454.777   55.141  492.586   77.849  416.709   78.115  619.423 52.553  565.752 58.012  53.67102       78.27633 
1 1 1 2   -1  24 o 361.935 33.536  163.968   28.970  0.0000    0.0000  163.968   28.970  ?       ?       361.935 33.536  0.000000       33.53604 
1 1 1 2   -1  25 o 161.061 17.129  31.959    6.5585  38.250    8.3114  21.579    10.677  175.787 19.936  128.962 33.865  46.82501       39.29751 
1 1 1 2   -1  26 o 90.749  18.005  10.414    3.8053  8.4392    4.8042  13.740    6.2341  81.676  23.251  103.364 25.211  -21.68831      34.29568 
1 1 1 2   -1  27 o 315.113 33.834  127.980   25.337  127.980   25.337  0.0000    0.0000  315.113 33.834  ?       ?       0.000000       33.83402 
1 1 1 2   -1  28 o 271.210 20.809  91.675    13.521  98.906    19.068  84.362    19.176  277.869 28.844  254.825 31.865  23.04335       42.98027 
1 1 1 2   -1  29 o 232.774 19.344  67.634    10.773  78.507    15.190  56.631    15.280  247.888 25.757  207.301 31.523  40.58725       40.70820 
1 1 1 2   -1  30 f 123.724 27.168  20.351    7.8925  0.0000    0.0000  20.351    7.8925  ?       ?       123.724 27.168  0.000000       27.16836 
1 1 1 2   -1  31 o 52.466  19.184  2.8778    3.1670  -0.7491   3.8663  10.274    5.5212  43.482  19.105  88.030  24.881  -44.54781      31.36957 
1 1 1 2   -1  32 o 58.369  20.057  4.0292    3.4151  3.4231    4.1420  5.3159    6.0353  58.101  21.809  70.236  26.334  -12.13506      34.19254 
1 1 1 2   -1  33 o 112.822 23.015  17.038    6.0562  17.038    6.0562  0.0000    0.0000  112.822 23.015  ?       ?       0.000000       23.01502 
1 1 1 2   0   0  o 452.267 22.952  249.214   24.979  270.819   35.311  227.573   35.341  469.691 31.319  429.627 34.358  40.06421       46.49041 
1 1 1 2   0   1  o 76.955  6.0426  7.1961    1.1137  7.1961    1.1137  0.0000    0.0000  76.955  6.0426  ?       ?       0.000000       6.042640 
1 1 1 2   0   2  o 787.120 38.395  763.804   72.741  948.955   102.870 578.645   102.872 871.946 49.065  672.166 64.171  199.7802       80.77936 
1 1 1 2   0   3  o 327.603 18.361  130.519   14.464  131.801   20.435  129.232   20.475  328.000 26.019  324.708 26.345  3.292023       37.02757 
1 1 1 2   0   4  o 709.311 50.769  630.402   86.364  0.0000    0.0000  630.402   86.364  ?       ?       709.311 50.769  0.000000       50.76868 
1 1 1 2   0   5  o 212.424 14.317  54.860    7.2993  55.155    10.133  54.542    10.524  212.281 20.007  210.949 20.940  1.331818       28.96181 
1 1 1 2   0   6  o 137.075 12.327  22.908    4.0357  24.068    5.4715  21.525    5.9767  139.997 16.505  131.837 19.354  8.160507       25.43601 
1 1 1 2   0   7  o 1378.83 105.081 2631.72   347.162 2631.72   347.162 0.0000    0.0000  1378.83 105.081 ?       ?       0.000000       105.0814 
1 1 1 2   0   8  o 314.458 18.602  120.359   14.059  119.434   19.302  121.405   20.519  312.046 25.853  314.341 27.309  -2.295135      37.60512 
1 1 1 2   0   9  o 279.632 17.860  95.246    11.995  89.839    16.430  101.416   17.552  270.263 25.481  287.271 25.574  -17.00793      36.10148 
1 1 1 2   0   10 o 637.403 33.186  501.722   50.892  514.562   70.995  488.150   72.991  638.799 46.350  620.487 49.126  18.31250       67.53996 
1 1 1 2   0   11 o 132.441 20.103  21.837    6.2260  0.0000    0.0000  21.837    6.2260  ?       ?       132.441 20.103  0.000000       20.10253 
1 1 1 2   0   12 o 114.411 12.718  16.059    3.4537  17.845    4.6339  13.827    5.1802  120.088 16.412  104.591 21.241  15.49774       26.84281 
1 1 1 2   0   13 o 182.885 14.156  40.814    6.2017  37.862    8.3702  44.406    9.2344  175.104 20.168  189.750 20.482  -14.64566      28.74460 
1 1 1 2   0   14 o 953.298 74.080  1228.69   169.156 1228.69   169.156 0.0000    0.0000  953.298 74.080  ?       ?       0.000000       74.07959 
1 1 1 2   0   15 o 936.306 46.499  1097.92   104.781 1022.45   147.688 1174.41   148.683 883.826 69.780  952.281 65.063  -68.45502      95.40699 
1 1 1 2   0   16 o 801.505 61.829  817.237   118.716 773.928   167.806 860.633   167.973 755.516 94.028  802.226 88.181  -46.71002      128.9077 
1 1 1 2   0   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   0   18 o 244.589 16.836  72.781    9.8812  72.757    13.659  72.807    14.313  243.650 23.512  243.548 24.682  0.1023560      34.08821 
1 1 1 2   0   19 o 601.358 33.030  443.818   47.769  462.009   67.717  425.797   67.397  608.808 46.422  583.582 48.267  25.22607       66.96825 
1 1 1 2   0   20 o 127.960 19.052  20.297    5.7065  20.297    5.7065  0.0000    0.0000  127.960 19.052  ?       ?       0.000000       19.05211 
1 1 1 2   0   21 o 439.530 36.619  239.845   38.505  239.845   38.505  0.0000    0.0000  439.530 36.619  ?       ?       0.000000       36.61924 
1 1 1 2   0   22 o 105.319 15.164  13.720    3.7447  12.762    4.7257  15.336    6.1391  100.685 20.145  110.055 23.799  -9.370140      31.18031 
1 1 1 2   0   23 o 400.495 32.556  199.435   31.207  0.0000    0.0000  199.435   31.207  ?       ?       400.495 32.556  0.000000       32.55627 
1 1 1 2   0   24 o 205.948 17.107  51.972    8.4291  53.524    11.722  50.309    12.130  207.611 23.818  200.757 25.608  6.853271       34.97250 
1 1 1 2   0   25 o 132.620 16.914  21.783    5.2924  26.263    6.7121  14.422    8.6047  145.242 19.645  106.433 31.364  38.80949       37.00886 
1 1 1 2   0   26 o 125.361 16.728  19.530    4.9365  18.594    6.1969  21.156    8.1664  121.057 22.014  128.030 27.257  -6.972832      35.03653 
1 1 1 2   0   27 o 305.985 26.384  118.144   19.300  129.932   23.368  92.846    34.234  318.571 30.765  251.400 57.636  67.17033       65.33352 
1 1 1 2   0   28 o 144.348 16.376  25.909    5.6062  27.003    7.9112  24.804    7.9455  145.335 23.337  138.743 24.623  6.591553       33.92474 
1 1 1 2   0   29 o 274.992 26.376  97.055    17.297  0.0000    0.0000  97.055    17.297  ?       ?       274.992 26.376  0.000000       26.37650 
1 1 1 2   0   30 o 248.704 19.540  77.823    11.638  89.372    17.177  68.021    15.824  261.548 27.619  226.589 29.636  34.95898       40.51034 
1 1 1 2   0   31 o 75.213  19.446  7.3880    3.5569  8.4966    4.4991  5.5403    5.8082  80.334  22.373  70.608  25.953  9.725166       34.26558 
1 1 1 2   0   32 o 179.198 24.505  42.390    10.324  42.390    10.324  0.0000    0.0000  179.198 24.505  ?       ?       0.000000       24.50485 
1 1 1 2   0   33 o 86.819  19.388  9.9493    3.9609  11.733    5.1342  7.3266    6.2254  93.234  22.963  76.515  27.029  16.71902       35.46674 
1 1 1 2   1   0  f 528.626 36.325  344.598   46.077  344.598   46.077  0.0000    0.0000  528.626 36.325  ?       ?       0.000000       36.32460 
1 1 1 2   1   1  o 254.425 12.387  78.478    7.5856  103.932   10.685  52.609    10.771  292.602 15.177  206.994 21.885  85.60783       26.63275 
1 1 1 2   1   2  f 410.249 20.863  204.824   20.596  206.096   29.050  203.537   29.204  409.866 29.556  407.221 29.914  2.644958       42.05228 
1 1 1 2   1   3  o 933.925 67.210  1118.96   150.527 0.0000    0.0000  1118.96   150.527 ?       ?       933.925 67.210  0.000000       67.21020 
1 1 1 2   1   4  o 554.440 40.287  380.713   53.559  402.137   75.555  359.075   75.933  563.297 56.312  530.119 60.407  33.17834       82.58368 
1 1 1 2   1   5  o 672.053 38.887  557.602   62.825  548.028   76.020  578.228   111.580 662.480 47.853  668.169 70.219  -5.689026      84.97409 
1 1 1 2   1   6  o 583.625 31.070  417.433   43.620  428.527   60.434  405.367   63.022  587.408 42.911  569.964 46.196  17.44373       63.05063 
1 1 1 2   1   7  o 228.494 20.626  63.890    11.256  63.890    11.256  0.0000    0.0000  228.494 20.626  ?       ?       0.000000       20.62602 
1 1 1 2   1   8  o 464.398 25.568  263.636   28.556  271.025   39.721  255.732   41.082  468.233 35.400  453.999 37.825  14.23389       51.80630 
1 1 1 2   1   9  o 498.149 30.745  305.479   36.795  294.543   45.934  325.064   61.469  486.070 39.482  505.581 51.059  -19.51071      64.54369 
1 1 1 2   1   10 o 144.934 19.391  25.994    6.6150  0.0000    0.0000  25.994    6.6150  ?       ?       144.934 19.391  0.000000       19.39129 
1 1 1 2   1   11 o 434.666 24.758  232.191   25.873  235.304   36.488  229.042   36.694  433.727 35.147  427.571 35.878  6.156708       50.22483 
1 1 1 2   1   12 o 359.983 21.329  158.791   18.453  156.991   26.148  160.578   26.047  355.087 30.806  359.321 30.308  -4.234375      43.21539 
1 1 1 2   1   13 o 309.274 32.944  119.604   24.220  119.604   24.220  0.0000    0.0000  309.274 32.944  ?       ?       0.000000       32.94384 
1 1 1 2   1   14 o 807.797 41.117  814.447   79.923  787.962   113.616 840.391   112.450 779.538 60.852  807.644 58.059  -28.10620      84.10559 
1 1 1 2   1   15 o 186.385 15.111  42.345    6.7415  40.481    9.3546  44.359    9.7239  181.232 21.818  189.867 21.597  -8.635284      30.69970 
1 1 1 2   1   16 o 323.155 29.908  128.421   23.069  0.0000    0.0000  128.421   23.069  ?       ?       323.155 29.908  0.000000       29.90810 
1 1 1 2   1   17 o 509.039 28.447  316.462   34.821  295.392   50.019  336.275   48.504  488.121 42.881  522.247 38.746  -34.12668      57.79276 
1 1 1 2   1   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   1   19 f 390.600 22.580  186.044   21.202  173.508   30.719  197.447   29.299  374.655 34.344  400.805 30.508  -26.14996      45.93733 
1 1 1 2   1   20 o 409.230 37.894  208.247   37.014  208.247   37.014  0.0000    0.0000  409.230 37.894  ?       ?       0.000000       37.89431 
1 1 1 2   1   21 o 320.141 19.645  125.005   15.110  122.567   22.047  127.164   20.750  315.005 29.327  321.456 26.986  -6.450897      39.85350 
1 1 1 2   1   22 o 500.498 31.098  309.416   37.390  347.433   62.271  287.983   46.757  521.371 50.087  478.853 40.834  42.51743       64.62340 
1 1 1 2   1   23 o 335.552 26.844  139.193   21.565  0.0000    0.0000  139.193   21.565  ?       ?       335.552 26.844  0.000000       26.84392 
1 1 1 2   1   24 o 100.344 15.341  12.520    3.5985  13.388    4.9320  11.532    5.2622  102.856 20.580  95.075  23.146  7.781425       30.97232 
1 1 1 2   1   25 o 208.335 15.046  53.125    7.5167  72.378    13.122  43.723    9.1703  241.418 22.784  187.702 20.573  53.71616       30.69779 
1 1 1 2   1   26 o 311.779 34.503  125.388   25.536  125.388   25.536  0.0000    0.0000  311.779 34.503  ?       ?       0.000000       34.50279 
1 1 1 2   1   27 o 346.752 22.610  150.210   18.825  144.720   27.771  154.878   25.605  332.607 35.113  347.167 30.871  -14.56012      46.75430 
1 1 1 2   1   28 o 214.966 23.392  58.562    11.944  0.0000    0.0000  58.562    11.944  ?       ?       214.966 23.392  0.000000       23.39198 
1 1 1 2   1   29 f 152.169 15.677  28.824    5.6771  33.290    7.9968  24.286    8.0608  161.841 20.958  136.209 25.448  25.63170       32.96755 
1 1 1 2   1   30 o 55.758  19.444  3.5483    3.2148  6.7434    4.1821  -1.0666   5.0261  72.481  21.987  49.104  21.671  23.37693       30.87156 
1 1 1 2   1   31 o 112.851 23.078  16.869    6.0754  16.869    6.0754  0.0000    0.0000  112.851 23.078  ?       ?       0.000000       23.07842 
1 1 1 2   1   32 o 40.924  16.868  0.7724    2.6933  0.1962    3.1084  2.5083    5.3950  41.429  17.660  59.413  24.107  -17.98445      29.88363 
1 1 1 2   1   33 o 85.262  17.913  9.5085    3.5698  7.0268    4.5953  13.286    5.6692  73.267  23.187  98.867  23.997  -25.59993      33.36900 
1 1 1 2   2   0  o 372.758 22.063  169.361   19.766  230.508   32.840  134.623   24.752  433.088 31.626  330.422 31.406  102.6660       44.57057 
1 1 1 2   2   1  o 318.847 17.624  123.584   13.514  118.917   19.046  128.315   19.177  311.539 25.548  323.839 24.715  -12.30081      35.54597 
1 1 1 2   2   2  o 173.288 18.110  36.793    7.4647  0.0000    0.0000  36.793    7.4647  ?       ?       173.288 18.110  0.000000       18.10983 
1 1 1 2   2   3  o 471.200 24.685  270.848   27.984  287.411   39.143  253.531   40.022  483.280 33.761  452.896 36.923  30.38409       50.03116 
1 1 1 2   2   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   2   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   2   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   2   7  o 251.896 19.025  77.422    11.485  68.721    26.651  79.407    12.727  230.509 49.377  254.849 20.868  -24.34004      53.60559 
1 1 1 2   2   8  o 741.318 38.370  680.827   68.438  663.358   98.535  697.108   95.126  720.667 57.100  741.315 53.512  -20.64783      78.25584 
1 1 1 2   2   9  o 497.117 35.755  306.997   42.625  0.0000    0.0000  306.997   42.625  ?       ?       497.117 35.755  0.000000       35.75487 
1 1 1 2   2   10 o 408.652 23.178  204.710   22.773  211.447   33.525  198.939   31.031  411.780 34.027  399.931 32.416  11.84894       46.99593 
1 1 1 2   2   11 o 451.347 25.038  250.546   27.176  245.502   39.884  254.916   37.130  441.617 37.771  451.661 34.308  -10.04355      51.02628 
1 1 1 2   2   12 o 358.147 31.464  159.700   26.930  159.700   26.930  0.0000    0.0000  358.147 31.464  ?       ?       0.000000       31.46442 
1 1 1 2   2   13 o 575.558 35.550  411.730   49.157  399.571   60.869  434.531   83.355  562.005 45.244  575.911 60.871  -13.90588      75.84364 
1 1 1 2   2   14 o 673.340 42.445  565.010   68.647  557.690   84.897  578.833   116.674 662.907 53.501  660.898 74.416  2.009277       91.65213 
1 1 1 2   2   15 o 616.096 35.995  467.113   53.306  465.577   90.719  467.924   65.880  603.361 63.216  613.450 44.791  -10.08984      77.47623 
1 1 1 2   2   16 o 964.990 67.461  1184.53   156.175 0.0000    0.0000  1184.53   156.175 ?       ?       964.990 67.461  0.000000       67.46078 
1 1 1 2   2   17 o 391.545 23.040  186.777   21.683  172.054   32.195  198.999   29.334  373.173 36.189  402.865 30.384  -29.69229      47.25268 
1 1 1 2   2   18 o 251.514 28.642  78.112    17.082  90.655    33.373  73.659    19.885  264.812 54.033  242.807 34.925  22.00496       64.33719 
1 1 1 2   2   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   2   20 o 808.012 42.830  813.656   83.251  721.570   120.193 898.575   115.421 743.564 67.696  839.020 57.326  -95.45551      88.70730 
1 1 1 2   2   21 o 338.143 20.640  139.625   16.769  135.882   25.296  142.560   22.399  330.890 32.067  340.198 27.506  -9.308258      42.24786 
1 1 1 2   2   22 o 473.221 35.865  279.515   40.670  0.0000    0.0000  279.515   40.670  ?       ?       473.221 35.865  0.000000       35.86531 
1 1 1 2   2   23 o 102.050 14.954  12.913    3.5750  14.883    4.8762  10.624    5.2569  108.906 19.250  91.400  23.646  17.50528       30.49047 
1 1 1 2   2   24 o 124.997 14.180  19.232    4.2035  22.961    6.1042  15.870    5.7971  135.757 19.156  111.796 22.261  23.96049       29.36871 
1 1 1 2   2   25 o 194.316 25.279  47.561    11.578  47.561    11.578  0.0000    0.0000  194.316 25.279  ?       ?       0.000000       25.27939 
1 1 1 2   2   26 o 328.577 21.831  134.263   17.220  159.987   26.210  114.727   22.841  353.721 31.005  298.498 32.205  55.22281       44.70403 
1 1 1 2   2   27 o 60.101  17.918  4.5123    2.7950  2.2013    3.4884  8.6562    4.6712  51.410  19.841  82.035  22.778  -30.62516      30.20801 
1 1 1 2   2   28 o 72.338  24.242  6.3118    4.9861  0.0000    0.0000  6.3118    4.9861  ?       ?       72.338  24.242  0.000000       24.24187 
1 1 1 2   2   29 o 112.261 23.343  16.515    6.1200  18.539    27.688  16.412    6.2753  128.565 53.632  111.692 23.988  16.87370       58.75218 
1 1 1 2   2   30 o 52.782  19.256  2.9422    3.1880  -0.0690   4.5016  5.9720    4.5155  48.737  21.021  69.428  23.065  -20.69086      31.20728 
1 1 1 2   2   31 o 25.528  12.608  -6.1498   2.8262  -6.1498   2.8262  0.0000    0.0000  25.528  12.608  ?       ?       0.000000       12.60763 
1 1 1 2   2   32 o 139.227 15.963  24.556    5.2687  18.763    8.7086  27.900    6.6172  114.770 30.793  147.105 19.081  -32.33524      36.22591 
1 1 1 2   3   0  o 279.052 15.598  94.585    10.466  102.747   17.865  90.320    12.915  289.382 25.843  272.141 19.792  17.24100       32.55104 
1 1 1 2   3   1  o 190.740 20.264  44.639    9.1886  0.0000    0.0000  44.639    9.1886  ?       ?       190.740 20.264  0.000000       20.26372 
1 1 1 2   3   2  o 886.211 44.135  974.098   94.131  980.363   133.702 967.940   132.548 876.628 63.607  871.140 63.459  5.487671       89.84946 
1 1 1 2   3   3  o 701.456 41.084  608.826   69.271  610.100   84.796  606.271   120.101 697.791 50.681  681.745 74.164  16.04608       89.82658 
1 1 1 2   3   4  o 205.990 14.317  51.602    7.0759  51.703    10.687  51.523    9.4419  205.178 21.913  205.214 19.284  -0.3617859E-01 29.19007 
1 1 1 2   3   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   3   6  o 1139.70 139.354 2002.85   375.468 0.0000    0.0000  2002.85   375.468 ?       ?       1139.70 139.354 0.000000       139.3544 
1 1 1 2   3   7  o 589.674 42.815  433.845   60.536  433.845   60.536  0.0000    0.0000  589.674 42.815  ?       ?       0.000000       42.81474 
1 1 1 2   3   8  o 142.637 14.456  24.902    4.9094  0.0000    0.0000  24.902    4.9094  ?       ?       142.637 14.456  0.000000       14.45601 
1 1 1 2   3   9  o 349.215 20.439  149.037   17.157  133.964   25.871  160.868   22.922  327.700 33.157  361.400 26.455  -33.70041      42.41705 
1 1 1 2   3   10 o 557.460 29.154  384.005   39.101  379.683   57.339  387.761   53.458  546.468 43.829  554.484 40.208  -8.016174      59.47777 
1 1 1 2   3   11 o 563.017 36.170  396.606   48.905  385.762   61.641  415.026   80.339  548.695 46.984  558.989 60.494  -10.29425      76.59673 
1 1 1 2   3   12 o 284.149 32.450  100.912   21.862  100.912   21.862  0.0000    0.0000  284.149 32.450  ?       ?       0.000000       32.45022 
1 1 1 2   3   13 o 437.909 24.585  234.624   25.888  210.674   38.733  253.960   34.803  410.473 39.575  453.598 31.986  -43.12555      50.88523 
1 1 1 2   3   14 o 42.481  12.520  2.2152    1.3710  0.5602    2.2943  3.1344    1.7098  38.066  15.616  50.112  13.729  -12.04610      20.79338 
1 1 1 2   3   15 f 252.163 20.829  77.646    12.568  0.0000    0.0000  77.646    12.568  ?       ?       252.163 20.829  0.000000       20.82939 
1 1 1 2   3   16 o 597.924 32.702  437.747   47.026  392.113   69.302  476.692   64.021  559.765 51.871  620.917 42.973  -61.15247      67.35987 
1 1 1 2   3   17 f 733.457 38.075  662.214   67.191  631.494   98.231  689.224   92.108  707.213 58.043  742.319 51.719  -35.10638      77.74274 
1 1 1 2   3   18 o 71.197  21.020  6.2464    3.8618  6.2464    3.8618  0.0000    0.0000  71.197  21.020  ?       ?       0.000000       21.01987 
1 1 1 2   3   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   3   20 o 184.533 24.631  42.250    10.699  0.0000    0.0000  42.250    10.699  ?       ?       184.533 24.631  0.000000       24.63058 
1 1 1 2   3   21 o 566.201 40.152  401.534   54.529  0.0000    0.0000  401.534   54.529  ?       ?       566.201 40.152  0.000000       40.15179 
1 1 1 2   3   22 o 496.612 27.466  304.255   32.801  282.548   49.788  320.901   43.601  470.462 44.359  506.256 35.907  -35.79391      57.07005 
1 1 1 2   3   23 o 276.687 17.820  93.726    11.840  92.358    19.233  94.561    15.025  271.266 29.861  276.730 22.688  -5.463776      37.50223 
1 1 1 2   3   24 o 70.416  24.099  5.6540    4.9289  5.6540    4.9289  0.0000    0.0000  70.416  24.099  ?       ?       0.000000       24.09867 
1 1 1 2   3   25 o 164.600 14.932  33.326    5.8693  35.091    10.202  32.453    7.1757  165.853 26.360  161.547 18.746  4.305939       32.34613 
1 1 1 2   3   26 o 272.921 18.463  92.162    12.094  87.694    19.508  94.950    15.413  260.159 31.715  275.023 23.436  -14.86389      39.43406 
1 1 1 2   3   27 o 210.213 29.407  57.507    14.516  0.0000    0.0000  57.507    14.516  ?       ?       210.213 29.407  0.000000       29.40707 
1 1 1 2   3   28 o 160.643 15.782  32.102    6.0417  32.597    9.2837  31.738    7.9573  158.473 25.101  157.798 21.442  0.6749878      33.01189 
1 1 1 2   3   29 o 187.134 16.111  43.704    7.2078  40.478    11.236  45.960    9.3957  174.742 27.546  189.909 20.835  -15.16676      34.53749 
1 1 1 2   3   30 f 129.862 25.401  22.537    7.6782  22.537    7.6782  0.0000    0.0000  129.862 25.401  ?       ?       0.000000       25.40068 
1 1 1 2   3   31 o 76.270  18.904  7.6510    3.4631  5.3171    5.5293  9.1576    4.4424  68.618  25.305  82.847  21.887  -14.22886      33.45723 
1 1 1 2   4   0  o 275.846 24.789  93.307    16.332  0.0000    0.0000  93.307    16.332  ?       ?       275.846 24.789  0.000000       24.78879 
1 1 1 2   4   1  f 506.211 27.104  313.125   33.003  0.0000    0.0000  313.125   33.003  ?       ?       506.211 27.104  0.000000       27.10360 
1 1 1 2   4   2  o 624.422 36.060  480.063   54.129  468.036   92.512  486.323   66.748  603.837 64.455  625.325 44.504  -21.48712      78.32638 
1 1 1 2   4   3  o 909.953 44.002  1026.67   96.379  1004.21   136.893 1048.75   135.717 886.721 64.385  907.827 62.301  -21.10565      89.59213 
1 1 1 2   4   4  o 330.024 27.530  133.669   21.735  133.669   21.735  0.0000    0.0000  330.024 27.530  ?       ?       0.000000       27.53043 
1 1 1 2   4   5  o 358.917 19.767  156.825   17.063  154.225   24.403  159.311   23.866  354.251 28.781  360.325 27.646  -6.073914      39.90818 
1 1 1 2   4   6  o 683.240 49.313  587.478   80.794  579.416   114.405 595.499   114.116 663.157 72.645  673.405 71.273  -10.24835      101.7697 
1 1 1 2   4   7  o 279.198 23.592  95.685    15.753  0.0000    0.0000  95.685    15.753  ?       ?       279.198 23.592  0.000000       23.59175 
1 1 1 2   4   8  o 71.728  13.943  6.4482    2.3276  5.2782    3.4028  7.4768    3.1908  65.624  19.817  76.937  17.566  -11.31300      26.48181 
1 1 1 2   4   9  o 273.356 15.865  91.054    10.425  93.146    15.004  89.102    14.496  275.136 22.793  269.120 22.517  6.016266       32.03967 
1 1 1 2   4   10 o 309.530 17.404  116.898   12.953  108.752   19.023  123.941   17.687  296.307 26.885  317.452 23.240  -21.14532      35.53714 
1 1 1 2   4   11 o 344.572 29.262  147.117   24.113  147.117   24.113  0.0000    0.0000  344.572 29.262  ?       ?       0.000000       29.26243 
1 1 1 2   4   12 o 366.195 24.307  164.342   21.368  121.657   42.630  178.665   24.694  302.857 60.423  381.232 27.005  -78.37436      66.18333 
1 1 1 2   4   13 o 275.944 16.454  92.596    10.912  92.034    17.063  92.986    14.193  273.573 26.153  275.815 21.483  -2.242096      33.84579 
1 1 1 2   4   14 f 206.056 17.132  51.780    8.4454  0.0000    0.0000  51.780    8.4454  ?       ?       206.056 17.132  0.000000       17.13163 
1 1 1 2   4   15 o 663.729 34.011  539.669   54.318  526.582   79.435  551.162   74.442  649.708 51.052  666.575 46.551  -16.86749      69.08911 
1 1 1 2   4   16 o 733.963 50.501  671.857   88.941  0.0000    0.0000  671.857   88.941  ?       ?       733.963 50.501  0.000000       50.50139 
1 1 1 2   4   17 o 325.400 30.357  130.419   23.573  130.419   23.573  0.0000    0.0000  325.400 30.357  ?       ?       0.000000       30.35653 
1 1 1 2   4   18 o 391.540 22.108  186.971   20.813  186.910   32.072  187.015   27.355  388.640 34.541  390.096 29.259  -1.455994      45.26810 
1 1 1 2   4   19 o 546.201 30.021  366.547   39.436  337.004   59.077  390.291   52.964  516.694 47.905  560.181 39.414  -43.48743      62.03487 
1 1 1 2   4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   4   21 o 291.342 21.676  104.124   15.137  105.790   20.649  102.188   22.254  291.658 29.741  285.680 32.865  5.978638       44.32391 
1 1 1 2   4   22 o 508.891 26.928  320.057   32.966  353.236   50.466  295.362   43.538  527.513 39.923  483.498 37.594  44.01434       54.83788 
1 1 1 2   4   23 o 76.641  24.814  7.0561    5.2404  7.0561    5.2404  0.0000    0.0000  76.641  24.814  ?       ?       0.000000       24.81404 
1 1 1 2   4   24 o 418.864 24.672  218.238   24.839  218.117   38.586  218.323   32.459  409.513 39.519  414.373 32.711  -4.860107      51.30059 
1 1 1 2   4   25 o 265.950 18.156  87.331    11.587  73.257    18.803  95.949    14.713  236.981 33.824  277.342 22.158  -40.36154      40.43574 
1 1 1 2   4   26 o 92.258  19.883  10.926    4.2978  0.0000    0.0000  10.926    4.2978  ?       ?       92.258  19.883  0.000000       19.88276 
1 1 1 2   4   27 o 380.228 22.614  182.154   20.665  183.966   32.961  180.981   26.526  369.050 37.516  373.452 29.664  -4.402008      47.82650 
1 1 1 2   4   28 o 140.031 15.503  24.485    5.1534  19.724    8.1390  27.670    6.6581  121.090 28.345  147.758 19.112  -26.66837      34.18608 
1 1 1 2   4   29 o 155.242 28.237  32.447    10.193  32.447    10.193  0.0000    0.0000  155.242 28.237  ?       ?       0.000000       28.23701 
1 1 1 2   4   30 o 225.551 17.315  64.117    9.3567  60.843    15.269  66.086    11.840  210.426 30.982  226.172 21.960  -15.74657      37.97549 
1 1 1 2   4   31 o 55.312  21.852  2.5482    4.3125  0.0000    0.0000  2.5482    4.3125  ?       ?       55.312  21.852  0.000000       21.85193 
1 1 1 2   5   0  o 427.239 24.768  222.811   25.437  0.0000    0.0000  222.811   25.437  ?       ?       427.239 24.768  0.000000       24.76758 
1 1 1 2   5   1  o 533.566 24.226  346.954   31.126  332.282   39.648  370.523   50.250  520.369 31.710  547.628 38.248  -27.25970      49.68338 
1 1 1 2   5   2  o 266.775 16.537  86.540    10.598  84.285    15.314  88.612    14.683  262.117 24.483  269.092 22.816  -6.974182      33.46583 
1 1 1 2   5   3  o 768.916 55.839  746.864   102.949 746.864   102.949 0.0000    0.0000  768.916 55.839  ?       ?       0.000000       55.83857 
1 1 1 2   5   4  o 397.793 21.419  192.818   20.495  185.001   29.430  200.177   28.557  387.446 31.741  403.668 29.506  -16.22211      43.33731 
1 1 1 2   5   5  o 216.668 14.487  57.107    7.5344  57.504    10.841  56.737    10.478  216.512 21.004  215.145 20.418  1.366974       29.29276 
1 1 1 2   5   6  o 485.506 36.103  292.680   42.014  0.0000    0.0000  292.680   42.014  ?       ?       485.506 36.103  0.000000       36.10267 
1 1 1 2   5   7  o 360.651 19.720  158.752   17.105  174.739   24.193  142.773   24.186  376.737 26.774  339.527 29.808  37.20972       40.06704 
1 1 1 2   5   8  o 595.391 30.240  438.459   43.325  459.137   61.218  417.708   61.325  602.449 42.360  573.034 44.681  29.41528       61.56903 
1 1 1 2   5   9  f 314.402 17.545  120.620   13.265  122.202   18.781  119.045   18.738  314.764 24.917  310.569 25.208  4.194489       35.44419 
1 1 1 2   5   10 f 417.567 31.394  216.453   31.416  216.453   31.416  0.0000    0.0000  417.567 31.394  ?       ?       0.000000       31.39355 
1 1 1 2   5   11 o 224.162 14.004  61.120    7.5407  59.595    10.891  62.525    10.451  220.334 20.718  225.966 19.342  -5.631622      28.34373 
1 1 1 2   5   12 f 323.520 17.870  127.327   13.903  124.470   20.280  129.859   19.096  318.355 26.630  325.644 24.469  -7.289490      36.16488 
1 1 1 2   5   13 o 264.422 20.675  85.343    13.093  0.0000    0.0000  85.343    13.093  ?       ?       264.422 20.675  0.000000       20.67462 
1 1 1 2   5   14 o 583.597 29.177  415.863   40.979  418.469   59.403  413.498   56.604  581.719 42.593  578.813 40.768  2.905334       58.95905 
1 1 1 2   5   15 o 369.469 20.317  166.017   18.053  161.325   27.268  169.678   24.087  362.297 31.488  372.490 26.967  -10.19308      41.45744 
1 1 1 2   5   16 o 645.271 67.795  536.005   104.038 536.005   104.038 0.0000    0.0000  645.271 67.795  ?       ?       0.000000       67.79526 
1 1 1 2   5   17 o 426.169 24.861  221.897   25.468  216.124   44.888  224.637   30.927  414.777 45.577  427.606 30.152  -12.82864      54.64770 
1 1 1 2   5   18 o 450.468 23.951  247.858   25.954  250.551   39.445  245.803   34.466  449.417 36.673  446.491 32.190  2.926178       48.79664 
1 1 1 2   5   19 o 527.901 36.496  346.029   46.226  0.0000    0.0000  346.029   46.226  ?       ?       527.901 36.496  0.000000       36.49552 
1 1 1 2   5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   5   22 o 297.719 35.893  113.010   25.279  113.010   25.279  0.0000    0.0000  297.719 35.893  ?       ?       0.000000       35.89295 
1 1 1 2   5   23 o 318.314 18.621  124.463   14.247  128.028   23.109  122.277   18.096  318.363 30.436  313.686 24.079  4.677032       38.80903 
1 1 1 2   5   24 o 171.472 14.488  36.122    5.9418  33.849    10.338  37.244    7.2608  162.395 27.339  173.432 17.584  -11.03751      32.50577 
1 1 1 2   5   25 o 114.907 18.626  16.668    4.9902  0.0000    0.0000  16.668    4.9902  ?       ?       114.907 18.626  0.000000       18.62555 
1 1 1 2   5   26 o 219.440 16.428  59.591    8.6401  62.058    15.241  58.423    10.488  218.167 29.708  215.859 20.366  2.308258       36.01891 
1 1 1 2   5   27 o 143.254 14.798  25.500    5.0443  19.074    8.7526  28.696    6.1725  118.764 30.401  151.332 17.199  -32.56817      34.92894 
1 1 1 2   5   28 o 139.198 27.064  25.887    8.7675  25.887    8.7675  0.0000    0.0000  139.198 27.064  ?       ?       0.000000       27.06418 
1 1 1 2   5   29 o 105.688 17.115  14.277    4.2177  15.127    6.6187  13.696    5.4728  105.699 26.096  101.535 22.877  4.163483       34.70351 
1 1 1 2   5   30 o 182.827 17.276  42.366    7.5348  40.842    12.772  43.179    9.3316  170.079 32.286  182.202 21.636  -12.12328      38.86495 
1 1 1 2   6   0  o 462.207 24.527  260.595   27.271  256.892   38.959  264.154   38.187  456.274 35.650  463.056 34.405  -6.781616      49.54424 
1 1 1 2   6   1  o 887.680 34.262  967.402   73.289  1070.16   103.741 865.023   103.551 927.256 46.490  830.315 51.917  96.94141       69.69003 
1 1 1 2   6   2  f 363.718 28.603  162.477   24.914  162.477   24.914  0.0000    0.0000  363.718 28.603  ?       ?       0.000000       28.60276 
1 1 1 2   6   3  o 466.397 24.191  265.567   27.146  262.093   38.852  268.880   37.944  460.448 35.218  466.802 33.900  -6.354370      48.88211 
1 1 1 2   6   4  o 273.534 16.533  91.050    10.867  91.835    15.732  90.333    15.029  273.497 24.072  271.405 23.158  2.092072       33.40257 
1 1 1 2   6   5  o 118.275 17.073  17.322    4.7342  0.0000    0.0000  17.322    4.7342  ?       ?       118.275 17.073  0.000000       17.07326 
1 1 1 2   6   6  o 323.486 26.200  128.983   20.286  0.0000    0.0000  128.983   20.286  ?       ?       323.486 26.200  0.000000       26.19962 
1 1 1 2   6   7  o 487.168 29.399  293.504   34.417  296.063   42.147  288.383   59.623  486.352 36.154  470.317 53.458  16.03467       64.53560 
1 1 1 2   6   8  o 319.962 18.140  124.994   13.955  125.742   19.730  124.246   19.741  319.083 25.832  317.119 26.013  1.964355       36.66036 
1 1 1 2   6   9  o 190.607 19.491  44.693    8.8432  44.693    8.8432  0.0000    0.0000  190.607 19.491  ?       ?       0.000000       19.49141 
1 1 1 2   6   10 o 404.644 21.253  199.920   20.689  194.939   29.238  204.915   29.280  397.105 30.737  407.425 29.978  -10.31985      42.93515 
1 1 1 2   6   11 o 171.113 14.406  35.704    5.8960  38.004    9.9643  34.465    7.3137  175.042 24.228  167.554 18.382  7.487793       30.41170 
1 1 1 2   6   12 o 158.292 17.626  30.732    6.6218  0.0000    0.0000  30.732    6.6218  ?       ?       158.292 17.626  0.000000       17.62630 
1 1 1 2   6   13 f 180.720 15.675  39.822    6.7716  39.410    8.1885  40.714    12.044  179.322 19.213  180.724 28.550  -1.402023      34.41330 
1 1 1 2   6   14 o 729.138 35.263  651.768   61.890  642.183   88.193  661.068   86.873  717.673 51.238  728.893 49.664  -11.21924      71.35770 
1 1 1 2   6   15 f 661.989 48.209  546.369   76.520  546.369   76.520  0.0000    0.0000  661.989 48.209  ?       ?       0.000000       48.20941 
1 1 1 2   6   16 o 350.474 23.476  150.053   19.749  147.161   24.665  155.219   32.966  345.803 29.836  352.793 39.375  -6.989838      49.40234 
1 1 1 2   6   17 o 768.046 46.907  738.620   86.562  734.478   106.933 746.494   147.436 758.146 58.884  744.330 83.483  13.81635       102.1600 
1 1 1 2   6   18 o 161.657 15.973  31.990    6.1526  0.0000    0.0000  31.990    6.1526  ?       ?       161.657 15.973  0.000000       15.97330 
1 1 1 2   6   19 o 129.635 13.156  20.564    4.0605  14.166    7.4546  23.263    4.8418  105.688 28.548  137.736 14.792  -32.04752      32.15279 
1 1 1 2   6   20 f 173.577 26.194  37.775    10.635  35.540    27.470  38.169    11.535  168.249 56.903  173.949 28.450  -5.698959      63.61827 
1 1 1 2   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   6   22 o 446.890 41.753  258.967   44.526  258.967   44.526  0.0000    0.0000  446.890 41.753  ?       ?       0.000000       41.75318 
1 1 1 2   6   23 o 306.027 20.187  115.718   14.831  95.120    24.204  128.101   18.767  269.331 38.303  320.370 24.448  -51.03900      45.44037 
1 1 1 2   6   24 o 394.189 29.530  198.065   27.899  0.0000    0.0000  198.065   27.899  ?       ?       394.189 29.530  0.000000       29.53010 
1 1 1 2   6   25 o 281.003 18.660  97.997    12.588  89.001    20.986  103.052   15.732  259.521 34.336  286.216 22.959  -26.69476      41.30497 
1 1 1 2   6   26 o 176.189 15.010  38.426    6.3238  31.900    10.869  41.766    7.7754  154.689 30.188  182.830 17.842  -28.14093      35.06624 
1 1 1 2   6   27 o 230.114 31.213  70.943    16.894  70.943    16.894  0.0000    0.0000  230.114 31.213  ?       ?       0.000000       31.21256 
1 1 1 2   6   28 o 191.793 15.415  45.887    7.0777  49.921    12.415  43.945    8.6146  193.812 27.288  185.893 19.484  7.919693       33.53032 
1 1 1 2   6   29 f 95.290  16.187  11.624    3.5908  11.521    6.6631  11.666    4.2627  92.028  27.718  94.440  19.347  -2.412186      33.80223 
1 1 1 2   6   30 f 321.065 27.411  138.617   21.044  0.0000    0.0000  138.617   21.044  ?       ?       321.065 27.411  0.000000       27.41134 
1 1 1 2   7   0  o 288.577 12.545  100.939   8.7190  104.187   12.706  98.049    11.986  292.556 18.078  283.841 17.578  8.714813       25.21507 
1 1 1 2   7   1  o 564.236 32.242  391.466   43.737  391.466   43.737  0.0000    0.0000  564.236 32.242  ?       ?       0.000000       32.24153 
1 1 1 2   7   2  o 778.304 57.482  773.284   107.247 773.284   107.247 0.0000    0.0000  778.304 57.482  ?       ?       0.000000       57.48204 
1 1 1 2   7   3  o 112.859 12.412  15.601    3.3262  14.997    4.8962  16.119    4.5328  109.538 19.215  114.044 16.980  -4.506172      25.64274 
1 1 1 2   7   4  o 330.225 18.550  132.936   14.729  137.655   21.221  128.549   20.461  334.381 26.504  323.073 26.464  11.30768       37.45427 
1 1 1 2   7   5  o 751.231 55.089  731.383   99.217  0.0000    0.0000  731.383   99.217  ?       ?       751.231 55.089  0.000000       55.08880 
1 1 1 2   7   6  o 78.250  12.738  7.6102    2.3237  9.4490    3.4156  6.0259    3.1704  86.706  16.925  69.188  18.587  17.51839       25.13801 
1 1 1 2   7   7  o 541.849 27.764  362.082   36.199  378.769   51.257  345.478   51.129  548.694 38.947  522.869 40.827  25.82465       56.42474 
1 1 1 2   7   8  o 157.149 18.606  30.455    6.9223  30.455    6.9223  0.0000    0.0000  157.149 18.606  ?       ?       0.000000       18.60611 
1 1 1 2   7   9  o 298.239 17.365  108.347   12.449  106.076   17.598  110.621   17.613  293.652 25.063  300.036 24.530  -6.384155      35.06901 
1 1 1 2   7   10 o 412.352 22.584  207.433   22.397  162.431   31.601  252.857   31.748  361.429 36.725  453.891 29.126  -92.46207      46.87279 
1 1 1 2   7   11 f 419.262 31.522  215.915   31.673  0.0000    0.0000  215.915   31.673  ?       ?       419.262 31.522  0.000000       31.52186 
1 1 1 2   7   12 o 340.229 18.630  140.664   15.244  133.431   21.589  147.856   21.529  330.055 27.339  347.810 25.823  -17.75467      37.60606 
1 1 1 2   7   13 o 330.129 18.152  132.412   14.412  137.628   20.477  127.292   20.288  335.562 25.466  322.508 26.284  13.05444       36.59710 
1 1 1 2   7   14 o 801.644 39.226  791.572   75.685  779.645   107.202 803.426   106.869 787.027 56.802  799.612 55.708  -12.58478      79.56039 
1 1 1 2   7   15 o 553.223 40.408  379.435   53.597  379.435   53.597  0.0000    0.0000  553.223 40.408  ?       ?       0.000000       40.40812 
1 1 1 2   7   16 o 1140.35 56.116  1647.52   154.018 1662.98   218.610 1632.28   217.029 1116.93 81.634  1106.27 81.839  10.65601       115.5933 
1 1 1 2   7   17 o 441.641 23.679  238.333   25.155  224.520   36.576  250.731   34.651  425.241 35.964  450.785 32.049  -25.54398      48.17227 
1 1 1 2   7   18 o 278.560 22.433  95.179    14.959  0.0000    0.0000  95.179    14.959  ?       ?       278.560 22.433  0.000000       22.43260 
1 1 1 2   7   19 o 371.595 20.939  168.932   18.709  166.064   28.348  171.144   24.901  365.025 32.508  372.123 27.921  -7.097717      42.85268 
1 1 1 2   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   7   22 o 298.865 21.051  110.467   15.092  122.490   21.315  98.381    21.370  311.711 28.644  277.372 32.531  34.33807       43.34441 
1 1 1 2   7   23 o 213.105 18.837  56.306    9.5918  0.0000    0.0000  56.306    9.5918  ?       ?       213.105 18.837  0.000000       18.83725 
1 1 1 2   7   24 o 448.118 33.396  261.142   35.870  234.343   46.168  301.958   56.976  409.882 47.536  459.408 52.301  -49.52673      70.67589 
1 1 1 2   7   25 o 255.290 18.046  81.032    11.050  70.111    18.709  86.884    13.694  228.468 35.034  262.674 21.791  -34.20607      41.25810 
1 1 1 2   7   26 f 78.918  18.449  8.0514    3.4516  8.5981    6.2983  7.8167    4.1264  82.604  27.233  77.588  21.357  5.015991       34.60862 
1 1 1 2   7   27 o 62.465  17.157  5.0180    2.6664  4.8362    5.1435  5.0849    3.1181  66.585  24.432  63.200  18.944  3.385410       30.91590 
1 1 1 2   7   28 o 245.721 17.579  76.035    10.359  60.980    17.760  83.798    12.753  206.031 37.069  255.927 20.821  -49.89519      42.51560 
1 1 1 2   7   29 o 198.724 28.260  53.713    13.176  0.0000    0.0000  53.713    13.176  ?       ?       198.724 28.260  0.000000       28.26001 
1 1 1 2   8   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   8   1  o 293.073 21.140  105.027   14.857  105.027   14.857  0.0000    0.0000  293.073 21.140  ?       ?       0.000000       21.14024 
1 1 1 2   8   2  o 631.528 31.801  491.977   48.329  508.440   68.838  475.975   67.867  635.208 45.183  613.962 46.123  21.24652       64.56715 
1 1 1 2   8   3  o 313.878 17.868  120.121   13.484  135.613   19.536  106.024   18.636  332.162 24.534  292.983 26.637  39.17880       36.21436 
1 1 1 2   8   4  o 387.914 30.085  186.611   27.955  0.0000    0.0000  186.611   27.955  ?       ?       387.914 30.085  0.000000       30.08498 
1 1 1 2   8   5  o 39.221  13.887  1.6147    1.6441  4.2497    3.0055  0.4895    1.9640  59.472  18.743  35.231  14.450  24.24123       23.66665 
1 1 1 2   8   6  o 233.173 15.317  66.283    8.5748  72.834    12.309  60.105    11.952  243.434 21.153  220.638 22.765  22.79640       31.07578 
1 1 1 2   8   7  o 533.857 39.629  357.526   50.712  357.526   50.712  0.0000    0.0000  533.857 39.629  ?       ?       0.000000       39.62912 
1 1 1 2   8   8  o 441.905 23.307  238.691   24.777  247.353   35.081  230.070   34.999  447.221 32.718  430.844 33.921  16.37689       47.12864 
1 1 1 2   8   9  o 684.733 34.081  576.870   56.162  564.361   79.406  589.391   79.445  670.339 49.413  685.700 48.299  -15.36041      69.09763 
1 1 1 2   8   10 o 243.390 22.087  72.505    12.837  0.0000    0.0000  72.505    12.837  ?       ?       243.390 22.087  0.000000       22.08706 
1 1 1 2   8   11 o 392.193 21.740  187.166   20.504  128.426   28.921  246.523   29.073  321.606 37.981  449.405 26.920  -127.7991      46.55335 
1 1 1 2   8   12 o 822.890 42.404  834.956   83.958  532.072   118.639 1138.82   118.831 639.667 78.465  956.670 51.642  -317.0033      93.93394 
1 1 1 2   8   13 o 496.340 26.925  300.749   32.143  233.793   45.437  367.826   45.477  433.132 44.065  547.152 34.605  -114.0200      56.02843 
1 1 1 2   8   14 o 645.527 46.255  519.695   71.608  519.695   71.608  0.0000    0.0000  645.527 46.255  ?       ?       0.000000       46.25467 
1 1 1 2   8   15 o 479.720 28.964  282.232   33.388  261.855   57.693  292.494   40.941  453.398 53.751  486.633 35.083  -33.23544      64.18758 
1 1 1 2   8   16 o 397.590 21.449  192.814   20.512  187.351   29.234  198.110   28.787  389.615 31.344  401.088 29.945  -11.47330      43.34888 
1 1 1 2   8   17 o 262.758 22.354  84.720    14.046  0.0000    0.0000  84.720    14.046  ?       ?       262.758 22.354  0.000000       22.35404 
1 1 1 2   8   18 o 71.639  13.005  6.4102    2.1665  5.6226    3.9054  6.7604    2.6039  68.207  21.347  73.302  15.212  -5.095100      26.21309 
1 1 1 2   8   19 o 537.081 41.376  366.964   53.237  371.720   77.066  362.624   73.628  524.503 62.062  519.980 59.735  4.523071       86.13874 
1 1 1 2   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   8   21 o 516.138 57.776  369.745   70.759  0.0000    0.0000  369.745   70.759  ?       ?       516.138 57.776  0.000000       57.77554 
1 1 1 2   8   22 o 295.977 18.801  108.125   13.365  101.992   21.284  112.117   17.173  281.742 31.849  299.394 23.958  -17.65176      39.85468 
1 1 1 2   8   23 o 374.756 29.754  179.802   26.699  0.0000    0.0000  179.802   26.699  ?       ?       374.756 29.754  0.000000       29.75367 
1 1 1 2   8   24 o 478.300 27.333  292.153   31.431  303.121   48.175  284.025   41.474  468.910 43.035  460.543 37.629  8.367493       57.16574 
1 1 1 2   8   25 o 144.613 14.564  25.959    5.0155  28.403    9.3025  24.958    5.9552  146.720 27.265  140.779 17.928  5.941330       32.63151 
1 1 1 2   8   26 o 117.137 29.289  18.705    8.2601  18.705    8.2601  0.0000    0.0000  117.137 29.289  ?       ?       0.000000       29.28872 
1 1 1 2   8   27 o 143.655 17.522  26.157    5.9514  29.785    9.7502  24.003    7.5135  148.291 28.266  134.838 23.958  13.45297       37.05382 
1 1 1 2   8   28 o 198.144 20.525  50.562    9.6765  0.0000    0.0000  50.562    9.6765  ?       ?       198.144 20.525  0.000000       20.52499 
1 1 1 2   9   0  o 566.019 42.612  402.832   57.802  402.832   57.802  0.0000    0.0000  566.019 42.612  ?       ?       0.000000       42.61198 
1 1 1 2   9   1  o 186.359 14.294  42.354    6.3820  43.110    9.3531  41.695    8.7302  186.922 21.094  184.000 19.973  2.921616       29.04936 
1 1 1 2   9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   9   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   9   5  o 257.687 18.587  81.210    11.485  97.966    20.124  73.116    13.987  280.397 30.204  243.321 24.128  37.07629       38.65760 
1 1 1 2   9   6  o 310.074 25.964  118.436   19.258  118.436   19.258  0.0000    0.0000  310.074 25.964  ?       ?       0.000000       25.96434 
1 1 1 2   9   7  o 308.002 18.059  115.530   13.370  117.126   19.002  113.965   18.814  308.749 25.726  304.503 25.836  4.246399       36.46030 
1 1 1 2   9   8  f 413.578 22.132  208.443   22.018  210.929   31.190  205.972   31.086  414.078 31.434  409.085 31.724  4.992706       44.65978 
1 1 1 2   9   9  o 326.414 21.622  129.864   16.943  128.547   29.510  130.512   20.694  321.342 38.824  326.450 26.484  -5.107605      46.99722 
1 1 1 2   9   10 o 397.403 30.505  193.587   29.044  0.0000    0.0000  193.587   29.044  ?       ?       397.403 30.505  0.000000       30.50512 
1 1 1 2   9   11 o 308.704 18.289  115.842   13.569  77.543    19.098  154.894   19.284  250.061 32.394  356.563 22.517  -106.5021      39.45116 
1 1 1 2   9   12 o 316.366 18.730  121.731   14.241  86.304    20.073  157.637   20.208  263.922 32.168  359.476 23.412  -95.55447      39.78563 
1 1 1 2   9   13 o 115.315 18.046  16.503    4.8594  16.503    4.8594  0.0000    0.0000  115.315 18.046  ?       ?       0.000000       18.04623 
1 1 1 2   9   14 o 336.096 19.679  137.594   15.898  92.698    22.397  183.189   22.571  272.610 34.825  387.147 24.271  -114.5370      42.44778 
1 1 1 2   9   15 o 338.128 23.134  139.848   18.771  119.804   23.234  177.519   31.852  311.050 31.367  378.116 35.301  -67.06628      47.22327 
1 1 1 2   9   16 o 264.190 22.592  85.655    14.271  0.0000    0.0000  85.655    14.271  ?       ?       264.190 22.592  0.000000       22.59179 
1 1 1 2   9   17 o 349.771 22.868  150.007   19.205  152.009   23.368  145.840   33.711  350.817 27.818  338.692 42.136  12.12454       50.49019 
1 1 1 2   9   18 o 516.516 58.384  355.385   71.529  355.385   71.529  0.0000    0.0000  516.516 58.384  ?       ?       0.000000       58.38378 
1 1 1 2   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   9   20 o 231.799 26.739  67.556    14.690  0.0000    0.0000  67.556    14.690  ?       ?       231.799 26.739  0.000000       26.73947 
1 1 1 2   9   21 o 441.306 23.859  242.495   25.326  238.322   37.315  246.060   34.484  428.977 36.373  438.683 32.797  -9.706665      48.97620 
1 1 1 2   9   22 o 529.219 40.433  372.826   51.269  0.0000    0.0000  372.826   51.269  ?       ?       529.219 40.433  0.000000       40.43322 
1 1 1 2   9   23 o 159.885 14.482  31.559    5.5297  38.168    9.7713  28.446    6.7070  172.866 24.065  150.543 18.867  22.32280       30.57899 
1 1 1 2   9   24 o 40.430  15.801  1.2448    2.2339  0.3057    4.6786  1.5222    2.5425  50.983  21.697  43.549  16.903  7.434555       27.50412 
1 1 1 2   9   25 o 160.789 32.323  35.382    12.112  35.382    12.112  0.0000    0.0000  160.789 32.323  ?       ?       0.000000       32.32325 
1 1 1 2   9   26 o 137.738 14.704  23.714    4.8141  24.428    9.2098  23.445    5.6470  133.649 29.348  135.956 17.618  -2.307449      34.23051 
1 1 1 2   9   27 o 83.908  18.813  9.2180    3.7167  0.0000    0.0000  9.2180    3.7167  ?       ?       83.908  18.813  0.000000       18.81307 
1 1 1 2   10  0  o 584.143 22.897  417.733   32.228  442.769   45.844  393.271   45.316  597.544 31.894  562.269 33.536  35.27557       46.27999 
1 1 1 2   10  1  o 154.605 16.545  29.374    6.0796  28.615    7.4764  30.857    10.446  151.753 20.966  155.945 28.806  -4.191986      35.62827 
1 1 1 2   10  2  o 468.868 34.778  274.663   39.087  0.0000    0.0000  274.663   39.087  ?       ?       468.868 34.778  0.000000       34.77832 
1 1 1 2   10  3  o 252.711 15.876  77.848    9.6370  84.635    14.112  71.916    13.192  262.300 22.501  241.555 22.895  20.74474       32.10124 
1 1 1 2   10  4  f 315.624 18.201  121.494   13.810  133.793   19.937  110.149   19.148  329.766 25.233  298.642 26.843  31.12411       36.84149 
1 1 1 2   10  5  o 542.225 32.316  362.946   42.112  373.919   51.694  341.297   72.613  547.489 39.373  512.301 59.835  35.18811       71.62685 
1 1 1 2   10  6  o 385.028 44.910  186.688   40.963  186.688   40.963  0.0000    0.0000  385.028 44.910  ?       ?       0.000000       44.91020 
1 1 1 2   10  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   10  18 o 32.073  14.761  -2.0105   2.6329  -2.0105   2.6329  0.0000    0.0000  32.073  14.761  ?       ?       0.000000       14.76142 
1 1 1 2   10  19 o 137.608 22.014  23.845    7.0672  10.929    9.5006  39.845    10.574  96.834  33.446  177.771 25.356  -80.93684      41.97093 
1 1 1 2   10  20 o 416.809 23.411  215.975   23.464  196.468   33.848  234.020   32.554  389.583 36.410  428.871 31.665  -39.28830      48.25270 
1 1 1 2   10  21 o 258.612 21.931  83.546    13.564  0.0000    0.0000  83.546    13.564  ?       ?       258.612 21.931  0.000000       21.93109 
1 1 1 2   10  22 f 442.474 28.341  250.165   30.116  251.705   56.110  249.542   35.692  410.057 58.321  436.570 34.135  -26.51224      67.57608 
1 1 1 2   10  23 o 196.032 15.480  47.563    7.2667  42.351    12.122  50.487    9.0790  179.504 28.956  200.797 18.953  -21.29308      34.60728 
1 1 1 2   10  24 o 378.257 35.673  195.001   32.192  195.001   32.192  0.0000    0.0000  378.257 35.673  ?       ?       0.000000       35.67258 
1 1 1 2   10  25 o 256.196 18.051  82.460    11.093  87.696    18.285  79.410    13.955  255.646 30.209  248.013 23.590  7.632965       38.32838 
1 1 1 2   10  26 o 84.192  18.311  9.2378    3.6157  0.0000    0.0000  9.2378    3.6157  ?       ?       84.192  18.311  0.000000       18.31086 
1 1 1 2   10  27 o 130.467 17.689  21.767    5.4282  0.0000    0.0000  21.767    5.4282  ?       ?       130.467 17.689  0.000000       17.68861 
1 1 1 2   11  0  o 342.990 14.673  143.005   12.122  149.015   17.557  137.529   16.757  348.895 20.941  335.160 20.812  13.73477       29.52344 
1 1 1 2   11  1  o 133.668 14.037  21.902    4.4622  0.0000    0.0000  21.902    4.4622  ?       ?       133.668 14.037  0.000000       14.03658 
1 1 1 2   11  2  o 336.421 16.942  137.794   13.716  162.330   23.419  124.984   16.922  362.981 26.916  319.388 22.081  43.59314       34.81440 
1 1 1 2   11  3  o 115.264 11.964  16.253    3.2810  19.728    6.4321  15.030    3.8146  125.474 22.037  110.405 14.674  15.06866       26.47585 
1 1 1 2   11  4  o 623.565 31.693  478.075   47.556  470.148   67.683  485.805   66.833  612.187 46.134  623.046 44.729  -10.85846      64.25790 
1 1 1 2   11  5  o 266.424 24.831  87.128    15.788  87.128    15.788  0.0000    0.0000  266.424 24.831  ?       ?       0.000000       24.83125 
1 1 1 2   11  6  o 276.031 16.921  92.624    11.222  94.652    16.111  90.714    15.641  278.036 24.243  272.177 24.050  5.858307       34.14870 
1 1 1 2   11  7  o 390.449 21.347  185.449   20.046  183.764   28.507  187.098   28.195  387.071 30.759  390.714 30.123  -3.642548      43.05214 
1 1 1 2   11  8  o 722.418 51.557  650.023   89.329  0.0000    0.0000  650.023   89.329  ?       ?       722.418 51.557  0.000000       51.55693 
1 1 1 2   11  9  o 784.299 39.401  756.853   74.367  547.192   105.199 966.290   105.143 654.294 67.568  881.713 49.594  -227.4188      83.81530 
1 1 1 2   11  10 o 603.320 31.120  445.658   45.175  327.351   63.875  564.058   63.900  509.862 52.648  676.218 39.310  -166.3565      65.70467 
1 1 1 2   11  11 o 448.354 36.115  248.438   38.762  248.438   38.762  0.0000    0.0000  448.354 36.115  ?       ?       0.000000       36.11506 
1 1 1 2   11  12 o 582.282 30.280  415.903   42.421  287.555   59.908  544.981   60.078  475.689 53.068  663.991 37.632  -188.3019      65.05624 
1 1 1 2   11  13 o 646.356 33.860  515.107   52.653  359.620   74.391  671.191   74.534  528.030 59.384  733.899 42.245  -205.8694      72.87682 
1 1 1 2   11  14 o 206.757 20.914  52.540    10.296  0.0000    0.0000  52.540    10.296  ?       ?       206.757 20.914  0.000000       20.91375 
1 1 1 2   11  15 o 471.712 26.000  273.386   29.495  182.586   41.609  365.097   41.817  377.541 46.641  542.968 32.043  -165.4264      56.58742 
1 1 1 2   11  16 o 136.318 13.664  22.767    4.4362  15.922    6.1169  30.362    6.4432  112.002 23.378  157.039 17.280  -45.03716      29.07122 
1 1 1 2   11  17 o 222.243 23.864  61.391    12.604  61.391    12.604  0.0000    0.0000  222.243 23.864  ?       ?       0.000000       23.86405 
1 1 1 2   11  18 o 69.078  15.277  6.0380    2.4801  3.5962    3.4106  8.7779    3.6128  57.311  20.025  83.123  18.481  -25.81219      27.25000 
1 1 1 2   11  19 o 207.725 15.800  53.006    7.8640  36.641    10.993  70.158    11.254  169.103 27.899  238.079 19.758  -68.97665      34.18650 
1 1 1 2   11  20 o 334.964 44.137  152.232   34.826  0.0000    0.0000  152.232   34.826  ?       ?       334.964 44.137  0.000000       44.13747 
1 1 1 2   11  21 o 66.317  17.320  5.6130    2.8027  3.9707    3.8151  7.5386    4.1310  59.981  21.162  76.723  21.464  -16.74150      30.14208 
1 1 1 2   11  22 o 217.767 16.884  58.856    8.8072  33.518    13.229  79.028    11.803  156.252 35.833  251.392 19.603  -95.13982      40.84456 
1 1 1 2   11  23 o 36.159  16.027  -0.8555   2.7780  -0.8555   2.7780  0.0000    0.0000  36.159  16.027  ?       ?       0.000000       16.02715 
1 1 1 2   11  24 o 47.144  16.330  2.5183    2.2654  2.6198    5.2631  2.4952    2.5098  59.818  23.973  47.990  17.141  11.82850       29.47046 
1 1 1 2   11  25 o 69.295  18.119  6.2496    3.0648  1.3379    13.057  6.5360    3.1529  80.827  35.321  70.819  18.308  10.00885       39.78418 
1 1 1 2   11  26 o 214.610 20.460  59.191    10.473  0.0000    0.0000  59.191    10.473  ?       ?       214.610 20.460  0.000000       20.46012 
1 1 1 2   12  0  o 210.495 21.097  54.486    10.577  0.0000    0.0000  54.486    10.577  ?       ?       210.495 21.097  0.000000       21.09659 
1 1 1 2   12  1  o 147.156 14.451  26.488    5.0678  29.727    7.8198  24.143    6.6544  154.845 21.497  139.470 20.363  15.37430       29.61045 
1 1 1 2   12  2  o 598.112 30.181  439.097   43.440  466.133   62.024  413.067   60.858  611.518 42.272  574.642 44.207  36.87598       61.16496 
1 1 1 2   12  3  o 610.614 27.684  455.708   40.705  447.775   52.162  468.060   65.091  602.696 36.013  613.037 44.278  -10.34106      57.07493 
1 1 1 2   12  4  o 329.038 29.367  133.052   23.084  133.052   23.084  0.0000    0.0000  329.038 29.367  ?       ?       0.000000       29.36744 
1 1 1 2   12  5  o 438.708 23.240  234.320   24.526  234.531   34.988  234.115   34.390  436.937 33.422  436.672 32.862  0.2647095      46.87168 
1 1 1 2   12  6  o 1263.21 72.832  2035.97   221.175 2000.44   383.249 2053.71   270.825 1175.22 137.685 1250.92 90.284  -75.69910      164.6461 
1 1 1 2   12  7  o 693.585 49.597  598.303   82.501  0.0000    0.0000  598.303   82.501  ?       ?       693.585 49.597  0.000000       49.59691 
1 1 1 2   12  8  o 440.259 24.309  236.234   25.737  156.680   36.446  315.368   36.350  354.023 43.560  507.754 29.784  -153.7310      52.76878 
1 1 1 2   12  9  o 750.040 38.623  693.483   69.702  469.967   98.634  916.456   98.514  603.043 68.988  857.945 47.750  -254.9019      83.90144 
1 1 1 2   12  10 o 246.764 24.118  74.782    14.185  74.782    14.185  0.0000    0.0000  246.764 24.118  ?       ?       0.000000       24.11781 
1 1 1 2   12  11 o 129.305 13.965  20.475    4.2903  17.811    6.0645  23.145    6.0704  119.206 21.878  136.834 18.878  -17.62836      28.89728 
1 1 1 2   12  12 o 315.812 18.792  121.523   14.263  90.592    20.154  152.559   20.188  269.988 31.512  353.058 23.825  -83.06964      39.50476 
1 1 1 2   12  13 o 538.966 40.048  363.083   51.737  0.0000    0.0000  363.083   51.737  ?       ?       538.966 40.048  0.000000       40.04773 
1 1 1 2   12  14 o 373.563 21.512  170.744   19.319  130.340   27.207  211.832   27.437  322.279 35.559  414.523 27.573  -92.24362      44.99640 
1 1 1 2   12  15 o 247.491 16.540  74.816    9.8258  55.781    13.756  94.644    14.040  211.088 27.658  277.548 21.111  -66.45992      34.79414 
1 1 1 2   12  16 o 110.798 20.409  15.480    5.2582  15.480    5.2582  0.0000    0.0000  110.798 20.409  ?       ?       0.000000       20.40905 
1 1 1 2   12  17 o 46.201  14.884  2.5279    1.8868  2.0481    2.4502  3.2270    2.9576  45.872  16.857  53.958  18.660  -8.086456      25.14676 
1 1 1 2   12  18 o 422.905 24.605  222.836   25.014  139.534   35.286  306.976   35.463  321.199 46.886  493.014 29.936  -171.8149      55.62774 
1 1 1 2   12  19 o 371.781 30.129  176.417   26.811  0.0000    0.0000  176.417   26.811  ?       ?       371.781 30.129  0.000000       30.12885 
1 1 1 2   12  20 o 179.651 15.167  39.816    6.5168  28.563    9.0015  52.211    9.4471  148.652 26.030  204.620 19.354  -55.96790      32.43645 
1 1 1 2   12  21 o 114.526 15.057  16.371    4.0625  6.9782    5.6366  26.525    5.8605  76.137  25.775  145.701 16.978  -69.56419      30.86489 
1 1 1 2   12  22 o 106.819 21.515  14.816    5.3563  14.816    5.3563  0.0000    0.0000  106.819 21.515  ?       ?       0.000000       21.51478 
1 1 1 2   12  23 o 117.677 14.859  17.358    4.1276  13.354    6.2306  20.488    5.5101  99.879  25.693  126.797 18.548  -26.91864      31.68888 
1 1 1 2   12  24 o 138.807 15.495  24.196    5.1040  11.369    8.1545  32.458    6.5446  92.669  31.001  160.347 17.173  -67.67775      35.43954 
1 1 1 2   12  25 o 160.005 18.626  32.703    7.0606  0.0000    0.0000  32.703    7.0606  ?       ?       160.005 18.626  0.000000       18.62574 
1 1 1 2   13  0  o 815.944 46.364  831.367   90.956  0.0000    0.0000  831.367   90.956  ?       ?       815.944 46.364  0.000000       46.36415 
1 1 1 2   13  1  o 413.460 23.234  208.457   23.099  193.737   33.089  222.449   32.260  395.991 34.971  425.368 31.641  -29.37692      47.16000 
1 1 1 2   13  2  o 214.926 16.023  56.237    8.2541  51.091    12.119  60.689    11.273  203.452 25.213  222.639 21.229  -19.18761      32.95993 
1 1 1 2   13  3  o 615.174 44.639  468.893   65.846  468.893   65.846  0.0000    0.0000  615.174 44.639  ?       ?       0.000000       44.63926 
1 1 1 2   13  4  o 896.587 43.792  991.573   94.504  1005.20   134.148 978.144   133.156 892.899 62.627  880.491 63.058  12.40845       88.87328 
1 1 1 2   13  5  o 364.243 20.462  161.335   17.921  162.652   25.697  160.089   25.006  364.309 29.468  361.514 28.891  2.794495       41.26761 
1 1 1 2   13  6  o 405.974 31.322  202.217   30.462  0.0000    0.0000  202.217   30.462  ?       ?       405.974 31.322  0.000000       31.32223 
1 1 1 2   13  7  o 528.459 27.007  340.883   34.342  355.999   48.843  326.104   48.296  537.247 37.900  513.685 39.241  23.56097       54.55506 
1 1 1 2   13  8  o 685.458 35.437  577.937   58.444  444.292   82.771  710.816   82.534  590.957 58.795  755.979 45.431  -165.0219      74.30202 
1 1 1 2   13  9  o 566.132 45.152  400.359   61.202  400.359   61.202  0.0000    0.0000  566.132 45.152  ?       ?       0.000000       45.15220 
1 1 1 2   13  10 o 274.546 17.903  91.819    11.802  69.608    16.641  114.295   16.740  236.740 29.772  305.647 22.851  -68.90631      37.53057 
1 1 1 2   13  11 o 370.397 21.242  167.424   18.916  105.626   26.741  229.313   26.761  289.594 39.258  432.666 25.736  -143.0721      46.94181 
1 1 1 2   13  12 o 164.568 20.606  33.463    8.0079  0.0000    0.0000  33.463    8.0079  ?       ?       164.568 20.606  0.000000       20.60582 
1 1 1 2   13  13 o 228.735 16.208  63.853    8.8923  42.356    12.472  86.079    12.682  183.402 29.141  265.087 19.962  -81.68512      35.32312 
1 1 1 2   13  14 o 356.907 20.772  156.135   17.821  115.979   25.185  196.411   25.222  302.969 35.079  398.684 26.352  -95.71506      43.87426 
1 1 1 2   13  15 o 175.972 14.865  37.918    6.2563  31.036    8.8445  44.809    8.8510  157.130 24.081  190.500 19.521  -33.37010      30.99962 
1 1 1 2   13  16 o 221.848 24.573  61.521    12.941  61.521    12.941  0.0000    0.0000  221.848 24.573  ?       ?       0.000000       24.57326 
1 1 1 2   13  17 o 313.044 19.279  120.842   14.500  80.399    20.318  162.818   20.699  248.973 34.747  361.619 23.843  -112.6461      42.14106 
1 1 1 2   13  18 o 236.043 22.808  69.821    12.836  0.0000    0.0000  69.821    12.836  ?       ?       236.043 22.808  0.000000       22.80811 
1 1 1 2   13  19 o 327.401 20.331  133.363   15.991  84.675    22.521  182.865   22.709  250.974 38.387  380.884 24.831  -129.9102      45.71826 
1 1 1 2   13  20 o 63.029  18.572  5.0102    3.0172  4.8913    3.3447  5.5297    6.9909  62.919  19.765  74.682  28.268  -11.76243      34.49207 
1 1 1 2   13  21 o 86.455  20.481  9.7197    4.2088  9.7197    4.2088  0.0000    0.0000  86.455  20.481  ?       ?       0.000000       20.48114 
1 1 1 2   13  22 o 55.966  16.483  3.9592    2.3770  2.8841    3.0714  5.5647    3.7534  52.153  18.919  66.510  20.944  -14.35733      28.22347 
1 1 1 2   13  23 o 178.964 15.462  40.017    6.6151  24.172    9.7169  53.704    9.0310  131.960 31.026  206.171 18.335  -74.21126      36.03860 
1 1 1 2   13  24 o 70.787  21.197  6.5181    3.9053  0.0000    0.0000  6.5181    3.9053  ?       ?       70.787  21.197  0.000000       21.19745 
1 1 1 2   14  0  o 893.692 52.011  996.273   111.734 989.532   137.023 1009.65   193.028 882.922 64.732  869.618 93.404  13.30359       113.6421 
1 1 1 2   14  1  o 1035.32 40.457  1317.94   100.929 1310.63   143.060 1325.18   142.412 1022.57 58.189  1028.64 57.576  -6.075012      81.85952 
1 1 1 2   14  2  o 451.108 35.751  250.327   38.617  250.327   38.617  0.0000    0.0000  451.108 35.751  ?       ?       0.000000       35.75051 
1 1 1 2   14  3  o 1313.41 57.777  2156.67   182.755 2340.05   291.569 2038.01   234.548 1334.93 91.014  1259.52 77.509  75.40576       119.5460 
1 1 1 2   14  4  o 370.164 20.679  166.665   18.406  168.031   26.508  165.392   25.577  370.163 29.917  367.386 29.074  2.776276       41.71740 
1 1 1 2   14  5  o 499.384 36.757  307.280   44.005  0.0000    0.0000  307.280   44.005  ?       ?       499.384 36.757  0.000000       36.75686 
1 1 1 2   14  6  o 871.737 42.662  940.404   89.514  949.312   126.976 931.602   126.211 864.793 61.213  856.496 61.445  8.296692       86.73252 
1 1 1 2   14  7  o 585.580 29.982  420.059   42.245  412.116   60.026  427.853   59.465  575.385 43.535  586.832 42.255  -11.44708      60.66944 
1 1 1 2   14  8  o 562.083 34.276  389.310   46.291  367.581   56.727  432.616   80.085  542.675 43.667  582.146 57.742  -39.47058      72.39466 
1 1 1 2   14  9  o 367.461 32.352  166.936   28.408  166.936   28.408  0.0000    0.0000  367.461 32.352  ?       ?       0.000000       32.35198 
1 1 1 2   14  10 o 423.182 23.805  219.026   24.223  162.901   34.378  274.359   34.135  360.162 40.223  472.031 30.111  -111.8687      50.24467 
1 1 1 2   14  11 o 240.575 23.504  71.298    13.477  0.0000    0.0000  71.298    13.477  ?       ?       240.575 23.504  0.000000       23.50397 
1 1 1 2   14  12 o 306.817 21.167  115.396   15.583  108.813   26.747  118.780   19.173  292.678 38.809  310.161 25.840  -17.48364      46.62420 
1 1 1 2   14  13 o 70.355  18.813  6.2454    3.2572  7.1976    5.0298  5.5576    4.2746  76.982  24.245  68.612  22.425  8.370193       33.02594 
1 1 1 2   14  14 o 209.432 16.057  53.719    8.0569  40.806    11.461  66.337    11.329  179.709 27.271  231.906 20.443  -52.19670      34.08297 
1 1 1 2   14  15 o 252.577 25.694  79.822    15.450  79.822    15.450  0.0000    0.0000  252.577 25.694  ?       ?       0.000000       25.69405 
1 1 1 2   14  16 o 64.051  18.678  5.1358    3.0653  5.3175    4.1466  4.9170    4.5516  66.959  22.098  66.341  23.137  0.6182709      31.99403 
1 1 1 2   14  17 o 141.212 22.021  25.271    7.2624  0.0000    0.0000  25.271    7.2624  ?       ?       141.212 22.021  0.000000       22.02055 
1 1 1 2   14  18 o 101.773 15.410  12.970    3.6680  10.544    4.7808  16.441    5.7190  90.278  22.113  113.213 21.714  -22.93520      30.99131 
1 1 1 2   14  19 o 242.164 17.041  72.697    9.8992  49.262    13.754  97.882    14.258  193.408 30.463  279.206 21.314  -85.79848      37.17939 
1 1 1 2   14  20 o 152.754 22.458  29.976    8.0350  29.976    8.0350  0.0000    0.0000  152.754 22.458  ?       ?       0.000000       22.45769 
1 1 1 2   14  21 o 128.337 18.408  20.948    5.5403  14.608    6.4298  39.226    10.917  104.536 25.668  172.182 27.162  -67.64546      37.37149 
1 1 1 2   14  22 o 46.987  16.157  2.5314    2.2164  3.3628    2.7413  0.9621    3.7661  53.286  17.976  47.866  19.858  5.419365       26.78569 
1 1 1 2   14  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   15  0  o 466.776 25.310  265.460   28.415  249.574   40.691  280.580   39.698  449.966 37.806  478.041 34.632  -28.07526      51.27061 
1 1 1 2   15  1  o 996.454 54.819  1238.99   131.368 1238.99   131.368 0.0000    0.0000  996.454 54.819  ?       ?       0.000000       54.81891 
1 1 1 2   15  2  o 1142.93 56.469  1634.69   155.333 1647.47   220.332 1622.05   219.023 1126.12 81.596  1117.19 81.771  8.925659       115.5181 
1 1 1 2   15  3  o 392.143 21.368  187.145   20.153  189.577   29.057  184.891   27.976  392.975 30.875  388.223 30.083  4.752075       43.10757 
1 1 1 2   15  4  o 200.190 21.111  49.175    10.050  0.0000    0.0000  49.175    10.050  ?       ?       200.190 21.111  0.000000       21.11142 
1 1 1 2   15  5  o 235.446 16.414  67.480    9.2717  57.488    13.446  76.539    12.802  215.669 26.372  250.142 21.404  -34.47305      33.96534 
1 1 1 2   15  6  o 97.141  16.080  11.734    3.6393  15.330    5.3743  8.6885    4.9460  110.560 20.900  83.410  23.540  27.14981       31.47943 
1 1 1 2   15  7  o 688.639 34.667  584.406   57.451  573.211   81.595  595.412   80.904  674.348 50.485  688.171 49.017  -13.82300      70.36634 
1 1 1 2   15  8  o 328.796 28.148  133.162   22.129  133.162   22.129  0.0000    0.0000  328.796 28.148  ?       ?       0.000000       28.14765 
1 1 1 2   15  9  o 264.674 17.755  85.438    11.279  61.285    16.041  109.056   15.863  221.339 30.857  298.395 22.178  -77.05641      38.00068 
1 1 1 2   15  10 o 116.119 18.045  16.771    4.8944  10.668    6.1561  27.258    8.0693  92.191  26.345  147.648 23.418  -55.45628      35.24860 
1 1 1 2   15  11 o 305.162 26.187  115.194   19.106  0.0000    0.0000  115.194   19.106  ?       ?       305.162 26.187  0.000000       26.18681 
1 1 1 2   15  12 o 241.989 16.869  71.639    9.7935  50.847    13.930  91.962    13.772  200.576 29.660  273.393 21.026  -72.81676      36.35684 
1 1 1 2   15  13 o 242.152 17.028  71.856    9.8913  58.300    14.084  85.052    13.895  215.206 27.752  262.270 22.152  -47.06380      35.50895 
1 1 1 2   15  14 o 361.781 33.142  166.500   28.626  166.500   28.626  0.0000    0.0000  361.781 33.142  ?       ?       0.000000       33.14245 
1 1 1 2   15  15 o 159.940 15.037  31.496    5.7383  26.464    8.2953  36.114    7.9464  144.003 24.753  170.244 19.697  -26.24037      31.63307 
1 1 1 2   15  16 o 57.180  17.461  4.0331    2.6316  2.8541    3.6120  5.3668    3.8418  54.664  20.397  66.395  21.223  -11.73144      29.43591 
1 1 1 2   15  17 o 52.973  22.393  0.5025    4.9271  0.0000    0.0000  0.5025    4.9271  ?       ?       52.973  22.393  0.000000       22.39259 
1 1 1 2   15  18 o 34.643  14.891  -0.1291   2.2440  -1.7905   2.7153  3.4501    3.9855  33.124  15.150  58.281  21.486  -25.15718      26.28998 
1 1 1 2   15  19 o 115.022 15.118  16.560    4.0965  11.927    5.4192  22.739    6.2577  95.209  23.676  133.536 20.027  -38.32642      31.01025 
1 1 1 2   15  20 o 132.371 22.016  22.707    6.7889  22.707    6.7889  0.0000    0.0000  132.371 22.016  ?       ?       0.000000       22.01648 
1 1 1 2   15  21 o 54.532  19.828  3.1857    3.3764  -0.9489   4.6143  7.9506    4.9536  47.097  20.775  78.141  23.974  -31.04350      31.72326 
1 1 1 2   15  22 o 217.226 23.611  61.582    12.184  0.0000    0.0000  61.582    12.184  ?       ?       217.226 23.611  0.000000       23.61115 
1 1 1 2   16  0  o 341.932 30.285  143.664   24.742  143.664   24.742  0.0000    0.0000  341.932 30.285  ?       ?       0.000000       30.28518 
1 1 1 2   16  1  o 632.368 23.294  486.462   35.502  493.969   55.090  481.131   46.428  633.826 36.152  627.096 30.761  6.730408       47.46737 
1 1 1 2   16  2  o 284.309 17.994  98.359    12.287  98.845    17.996  97.935    16.817  283.683 26.586  282.663 24.898  1.020203       36.42424 
1 1 1 2   16  3  o 405.835 31.525  202.628   30.645  0.0000    0.0000  202.628   30.645  ?       ?       405.835 31.525  0.000000       31.52467 
1 1 1 2   16  4  o 881.446 43.172  964.821   91.591  977.003   130.122 952.858   128.944 874.191 62.058  863.089 62.301  11.10223       87.93539 
1 1 1 2   16  5  o 408.167 19.635  202.737   19.292  213.631   32.144  196.605   24.118  416.242 32.239  400.918 25.042  15.32355       40.82218 
1 1 1 2   16  6  o 645.805 28.388  511.017   44.153  506.093   56.624  518.656   70.522  639.460 36.834  643.138 45.717  -3.678833      58.70970 
1 1 1 2   16  7  o 690.706 50.853  605.410   84.204  605.410   84.204  0.0000    0.0000  690.706 50.853  ?       ?       0.000000       50.85299 
1 1 1 2   16  8  o 262.410 17.221  83.973    10.849  84.992    15.632  83.026    15.070  262.557 24.961  259.613 24.328  2.943665       34.85484 
1 1 1 2   16  9  o 229.448 16.824  64.311    9.2546  44.923    13.309  82.464    12.878  188.685 30.236  259.254 20.748  -70.56844      36.67033 
1 1 1 2   16  10 o 585.610 44.164  438.467   61.979  0.0000    0.0000  438.467   61.979  ?       ?       585.610 44.164  0.000000       44.16373 
1 1 1 2   16  11 o 310.972 19.595  118.631   14.636  77.223    20.759  159.561   20.639  245.541 36.096  359.511 23.915  -113.9703      43.29959 
1 1 1 2   16  12 f 240.509 17.093  70.936    9.8601  47.071    14.033  94.205    13.857  191.730 31.403  276.340 20.926  -84.60983      37.73686 
1 1 1 2   16  13 o 198.896 24.702  49.731    11.607  49.731    11.607  0.0000    0.0000  198.896 24.702  ?       ?       0.000000       24.70175 
1 1 1 2   16  14 o 294.895 18.991  107.367   13.448  71.785    19.121  142.200   18.919  234.499 34.831  337.710 23.348  -103.2115      41.93228 
1 1 1 2   16  15 o 186.154 16.023  42.765    7.1311  28.386    10.052  57.332    10.118  147.368 29.286  214.626 19.748  -67.25800      35.32241 
1 1 1 2   16  16 o 369.473 30.983  176.523   27.383  0.0000    0.0000  176.523   27.383  ?       ?       369.473 30.983  0.000000       30.98322 
1 1 1 2   16  17 o 54.567  18.069  3.5294    2.7718  2.6024    3.9199  4.4565    3.9200  54.735  21.057  62.221  21.484  -7.486309      30.08233 
1 1 1 2   16  18 o 87.168  16.599  9.6944    3.3657  7.9632    4.7461  11.446    4.7735  78.543  23.332  93.645  21.560  -15.10261      31.76834 
1 1 1 2   16  19 o 82.101  22.643  8.8430    4.6333  8.8430    4.6333  0.0000    0.0000  82.101  22.643  ?       ?       0.000000       22.64329 
1 1 1 2   16  20 o 64.870  16.922  5.4404    2.6775  1.1967    3.6912  10.152    3.8896  48.249  19.802  88.364  18.810  -40.11566      27.31203 
1 1 1 2   16  21 o 68.552  23.783  5.6774    4.8062  0.0000    0.0000  5.6774    4.8062  ?       ?       68.552  23.783  0.000000       23.78285 
1 1 1 2   17  0  o 376.397 24.701  173.112   22.323  177.434   28.035  165.626   36.898  379.823 30.838  363.733 42.839  16.09021       52.78414 
1 1 1 2   17  1  o 466.341 19.501  264.340   21.907  271.407   40.397  261.396   26.075  468.725 35.973  463.030 23.401  5.694885       42.91506 
1 1 1 2   17  2  o 144.655 14.454  25.585    4.9802  35.483    9.4083  21.732    5.8700  169.169 23.684  132.530 18.879  36.63873       30.28820 
1 1 1 2   17  3  o 579.823 42.188  418.796   58.652  0.0000    0.0000  418.796   58.652  ?       ?       579.823 42.188  0.000000       42.18815 
1 1 1 2   17  4  o 552.120 28.115  373.627   37.352  387.762   53.465  360.150   52.205  558.264 39.932  537.688 40.515  20.57617       56.88597 
1 1 1 2   17  5  o 476.426 24.880  277.717   28.517  294.818   40.918  261.565   39.766  487.785 34.978  458.893 36.187  28.89261       50.32843 
1 1 1 2   17  6  o 447.048 35.077  248.458   37.555  248.458   37.555  0.0000    0.0000  447.048 35.077  ?       ?       0.000000       35.07743 
1 1 1 2   17  7  o 494.235 26.229  300.207   31.184  303.241   44.562  297.295   43.654  492.080 37.799  487.397 37.384  4.682556       53.16367 
1 1 1 2   17  8  o 48.424  17.947  2.2100    2.7873  8.7566    4.2553  -2.7093   3.6887  83.108  21.157  38.184  17.537  44.92342       27.48012 
1 1 1 2   17  9  o 187.773 21.604  43.703    9.6156  0.0000    0.0000  43.703    9.6156  ?       ?       187.773 21.604  0.000000       21.60446 
1 1 1 2   17  10 o 250.523 17.633  76.939    10.596  52.158    15.138  100.747   14.838  202.090 32.100  285.811 21.665  -83.72069      38.72662 
1 1 1 2   17  11 o 424.553 24.719  223.606   25.227  151.188   35.783  295.169   35.571  338.254 44.928  484.640 30.557  -146.3861      54.33472 
1 1 1 2   17  12 o 209.482 25.387  55.296    12.578  55.296    12.578  0.0000    0.0000  209.482 25.387  ?       ?       0.000000       25.38724 
1 1 1 2   17  13 o 128.389 16.007  20.471    4.8540  20.257    6.9687  20.673    6.7650  125.715 23.832  127.296 22.852  -1.580566      33.01851 
1 1 1 2   17  14 o 114.410 18.163  16.490    4.8494  8.2205    6.5706  26.383    7.1870  82.656  27.829  144.454 21.242  -61.79766      35.01007 
1 1 1 2   17  15 o 207.429 23.789  54.615    11.698  0.0000    0.0000  54.615    11.698  ?       ?       207.429 23.789  0.000000       23.78878 
1 1 1 2   17  16 o 280.717 18.862  98.268    12.709  63.468    17.921  133.474   18.026  216.509 35.516  324.827 23.137  -108.3183      42.38814 
1 1 1 2   17  17 o 241.540 17.598  72.818    10.192  50.203    14.427  95.344    14.399  192.968 32.095  274.163 21.937  -81.19473      38.87601 
1 1 1 2   17  18 o 103.265 23.424  14.092    5.7051  14.092    5.7051  0.0000    0.0000  103.265 23.424  ?       ?       0.000000       23.42404 
1 1 1 2   17  19 o 133.044 15.078  22.196    4.7578  18.112    6.5793  26.673    6.8884  116.698 24.149  143.943 20.392  -27.24587      31.60748 
1 1 1 2   17  20 o 244.498 24.570  78.250    14.307  0.0000    0.0000  78.250    14.307  ?       ?       244.498 24.570  0.000000       24.56969 
1 1 1 2   18  0  f 556.537 28.761  379.453   38.513  384.573   55.244  374.612   53.720  555.949 41.458  548.911 40.829  7.038391       58.18752 
1 1 1 2   18  1  o 130.619 15.521  20.960    4.7988  29.354    6.5852  11.456    7.0074  154.523 17.988  96.046  28.304  58.47665       33.53643 
1 1 1 2   18  2  o 345.921 21.733  146.136   18.058  0.0000    0.0000  146.136   18.058  ?       ?       345.921 21.733  0.000000       21.73307 
1 1 1 2   18  3  o 212.572 13.649  54.950    6.9675  48.154    12.116  58.308    8.5167  196.878 26.135  218.671 16.249  -21.79375      30.77437 
1 1 1 2   18  4  o 280.881 13.745  95.813    9.2923  111.924   18.047  90.001    10.840  301.663 25.004  271.824 16.597  29.83929       30.01075 
1 1 1 2   18  5  o 422.683 33.294  222.189   33.701  222.189   33.701  0.0000    0.0000  422.683 33.294  ?       ?       0.000000       33.29372 
1 1 1 2   18  6  o 638.355 28.700  503.046   44.118  538.333   71.651  481.498   55.990  649.356 46.002  619.613 37.606  29.74286       59.41750 
1 1 1 2   18  7  o 237.713 19.788  69.441    11.253  72.893    13.925  62.941    19.106  242.581 24.095  221.361 37.059  21.21954       44.20386 
1 1 1 2   18  8  o 93.770  23.330  11.222    5.2600  0.0000    0.0000  11.222    5.2600  ?       ?       93.770  23.330  0.000000       23.32989 
1 1 1 2   18  9  o 103.936 16.865  13.505    4.0868  12.283    5.8849  14.643    5.6798  97.889  24.859  107.173 22.661  -9.283684      33.63787 
1 1 1 2   18  10 o 190.162 16.117  44.450    7.3295  29.762    10.627  57.777    10.123  151.648 30.088  216.131 19.613  -64.48378      35.91619 
1 1 1 2   18  11 o 233.059 26.577  68.670    14.687  68.670    14.687  0.0000    0.0000  233.059 26.577  ?       ?       0.000000       26.57746 
1 1 1 2   18  12 o 137.947 18.953  23.844    6.1453  16.532    7.3860  40.293    11.078  112.511 27.441  177.444 26.685  -64.93301      38.27647 
1 1 1 2   18  13 o 270.355 18.852  90.641    12.228  69.024    17.446  111.516   17.143  229.779 32.342  297.616 24.064  -67.83765      40.31266 
1 1 1 2   18  14 o 252.197 24.877  80.906    14.950  0.0000    0.0000  80.906    14.950  ?       ?       252.197 24.877  0.000000       24.87678 
1 1 1 2   18  15 f 73.517  19.743  6.9688    3.5778  4.7785    4.9426  9.3799    5.1858  66.310  24.007  84.903  24.153  -18.59217      34.05450 
1 1 1 2   18  16 o 139.864 16.467  24.533    5.4538  22.070    7.4376  27.398    8.0210  129.647 24.663  145.214 23.695  -15.56786      34.20176 
1 1 1 2   18  17 f 125.721 24.718  20.894    7.2349  20.894    7.2349  0.0000    0.0000  125.721 24.718  ?       ?       0.000000       24.71802 
1 1 1 2   18  18 o 108.223 17.202  14.956    4.3442  11.963    6.2090  17.827    6.0803  94.182  26.302  116.391 22.452  -22.20889      34.58170 
1 1 1 2   18  19 o 351.951 31.521  168.928   26.500  0.0000    0.0000  168.928   26.500  ?       ?       351.951 31.521  0.000000       31.52051 
1 1 1 2   19  0  o 118.878 19.541  17.614    5.4136  18.847    8.3237  16.710    7.1270  121.686 28.786  114.724 26.295  6.962425       38.98847 
1 1 1 2   19  1  o 310.611 26.453  118.792   19.648  0.0000    0.0000  118.792   19.648  ?       ?       310.611 26.453  0.000000       26.45286 
1 1 1 2   19  2  o 734.987 32.398  667.115   57.347  675.408   92.630  661.960   73.024  725.920 53.225  726.744 41.797  -0.8247070     67.67440 
1 1 1 2   19  3  o 818.372 41.659  841.842   82.036  811.643   116.707 871.336   115.338 784.886 62.096  816.767 58.887  -31.88123      85.57787 
1 1 1 2   19  4  o 487.047 38.479  298.680   44.878  298.680   44.878  0.0000    0.0000  487.047 38.479  ?       ?       0.000000       38.47894 
1 1 1 2   19  5  o 242.650 17.075  72.009    9.9391  68.451    14.607  75.077    13.563  234.463 26.256  246.502 23.058  -12.03867      34.94330 
1 1 1 2   19  6  o 256.419 17.351  80.488    10.678  81.171    15.687  79.898    14.575  255.396 25.795  253.858 24.070  1.538391       35.28111 
1 1 1 2   19  7  f 189.028 21.975  44.439    9.8418  0.0000    0.0000  44.439    9.8418  ?       ?       189.028 21.975  0.000000       21.97496 
1 1 1 2   19  8  o 367.472 21.415  166.615   18.917  169.668   27.274  163.784   26.259  366.501 31.118  360.379 30.467  6.121582       43.54942 
1 1 1 2   19  9  o 66.561  18.660  5.5896    3.1188  5.4330    4.6841  5.7144    4.1801  68.775  23.494  68.795  22.152  -0.2043152E-01 32.29057 
1 1 1 2   19  10 o 285.383 30.699  104.250   20.819  104.250   20.819  0.0000    0.0000  285.383 30.699  ?       ?       0.000000       30.69950 
1 1 1 2   19  11 o 245.432 17.858  74.461    10.509  59.989    15.202  87.708    14.544  215.489 30.035  264.512 23.003  -49.02374      37.83192 
1 1 1 2   19  12 o 163.374 16.107  33.082    6.2706  22.885    8.9702  42.828    8.7692  131.693 29.000  184.907 19.960  -53.21452      35.20455 
1 1 1 2   19  13 o 204.793 23.489  53.357    11.403  0.0000    0.0000  53.357    11.403  ?       ?       204.793 23.489  0.000000       23.48872 
1 1 1 2   19  14 o 269.256 19.012  90.693    12.279  58.334    17.376  122.971   17.354  206.202 36.226  311.114 23.274  -104.9117      43.05802 
1 1 1 2   19  15 o 133.346 17.038  22.400    5.3599  15.314    7.7030  29.050    7.4627  106.435 29.133  150.604 21.103  -44.16916      35.97338 
1 1 1 2   19  16 o 140.544 25.691  26.173    8.3959  26.173    8.3959  0.0000    0.0000  140.544 25.691  ?       ?       0.000000       25.69071 
1 1 1 2   19  17 o 155.258 16.624  30.369    6.1343  20.376    8.4949  41.259    8.8677  121.627 29.283  179.220 20.886  -57.59355      35.96812 
1 1 1 2   20  0  o 292.756 25.831  105.729   18.070  0.0000    0.0000  105.729   18.070  ?       ?       292.756 25.831  0.000000       25.83117 
1 1 1 2   20  1  o 486.717 26.059  291.353   30.510  286.735   43.973  295.640   42.366  477.688 38.454  486.090 36.365  -8.402313      52.92544 
1 1 1 2   20  2  o 200.598 16.743  49.264    8.0347  43.141    11.836  54.498    10.943  185.392 27.257  210.064 21.898  -24.67282      34.96334 
1 1 1 2   20  3  o 104.636 24.861  13.982    6.1868  13.982    6.1868  0.0000    0.0000  104.636 24.861  ?       ?       0.000000       24.86052 
1 1 1 2   20  4  o 156.069 12.526  29.738    4.6800  39.559    7.3096  22.915    6.0924  179.401 17.083  135.701 19.126  43.69969       25.64429 
1 1 1 2   20  5  o 460.819 22.140  261.400   24.559  293.750   40.783  242.995   30.762  481.544 35.326  441.187 29.042  40.35669       45.73159 
1 1 1 2   20  6  o 278.022 25.387  96.456    16.852  0.0000    0.0000  96.456    16.852  ?       ?       278.022 25.387  0.000000       25.38679 
1 1 1 2   20  7  o 417.812 23.130  216.506   23.240  227.754   33.554  206.135   32.219  422.736 33.142  401.825 33.517  20.91098       47.13535 
1 1 1 2   20  8  o 157.494 15.939  30.630    5.9770  32.525    8.9142  29.082    8.0563  160.255 23.759  151.684 22.696  8.571228       32.85717 
1 1 1 2   20  9  o 40.264  18.347  -2.4028   3.9335  -2.4028   3.9335  0.0000    0.0000  40.264  18.347  ?       ?       0.000000       18.34662 
1 1 1 2   20  10 o 41.908  16.954  0.9547    2.6595  -0.1338   4.0564  1.7753    3.5221  46.656  20.037  49.952  19.744  -3.295666      28.13015 
1 1 1 2   20  11 o 232.690 18.146  67.275    10.113  34.628    14.478  98.380    14.132  158.419 38.285  280.359 21.033  -121.9399      43.68220 
1 1 1 2   20  12 o 150.145 22.667  28.893    7.9609  0.0000    0.0000  28.893    7.9609  ?       ?       150.145 22.667  0.000000       22.66722 
1 1 1 2   20  13 f 174.369 16.958  37.999    7.0488  26.861    10.074  48.682    9.8659  140.967 30.490  195.797 21.210  -54.83051      37.14155 
1 1 1 2   20  14 o 140.978 16.989  25.011    5.6657  15.726    8.0624  34.070    7.9637  107.566 29.947  163.399 20.648  -55.83342      36.37497 
1 1 1 2   20  15 o 204.165 27.162  55.185    13.057  55.185    13.057  0.0000    0.0000  204.165 27.162  ?       ?       0.000000       27.16225 
1 1 1 2   20  16 o 190.745 17.416  45.863    7.9320  22.609    11.153  69.660    11.283  125.425 35.333  233.786 20.188  -108.3603      40.69361 
1 1 1 2   21  0  o 148.329 18.124  27.191    6.3555  34.267    9.7775  22.014    8.3633  165.202 25.321  131.351 27.267  33.85077       37.21057 
1 1 1 2   21  1  o 696.013 27.572  599.255   46.239  632.305   66.122  567.624   64.686  706.624 38.910  668.291 40.280  38.33282       56.00391 
1 1 1 2   21  2  o 177.143 20.559  38.902    8.6293  38.902    8.6293  0.0000    0.0000  177.143 20.559  ?       ?       0.000000       20.55902 
1 1 1 2   21  3  o 203.155 16.652  50.652    8.0955  57.594    11.968  44.797    10.992  215.088 23.426  189.060 24.669  26.02808       34.01991 
1 1 1 2   21  4  o 599.970 31.760  453.485   45.840  448.375   65.583  458.367   64.097  582.351 47.047  590.696 45.291  -8.344360      65.30523 
1 1 1 2   21  5  o 75.717  23.445  7.0915    4.7244  0.0000    0.0000  7.0915    4.7244  ?       ?       75.717  23.445  0.000000       23.44523 
1 1 1 2   21  6  o 362.134 18.163  161.340   15.829  165.708   20.554  154.974   24.815  364.745 23.466  349.470 29.693  15.27457       37.84570 
1 1 1 2   21  7  o 416.447 20.783  214.864   20.829  255.256   34.923  192.563   25.950  445.824 32.674  390.297 27.720  55.52719       42.84827 
1 1 1 2   21  8  o 140.949 27.383  25.835    8.9822  25.835    8.9822  0.0000    0.0000  140.949 27.383  ?       ?       0.000000       27.38319 
1 1 1 2   21  9  o 298.980 20.448  111.467   14.670  88.058    21.190  133.017   20.331  257.769 34.949  323.477 26.259  -65.70868      43.71497 
1 1 1 2   21  10 o 342.515 22.510  147.691   18.511  92.760    26.469  200.272   25.897  256.309 44.382  395.353 27.300  -139.0439      52.10631 
1 1 1 2   21  11 o 147.758 23.095  28.130    7.9691  0.0000    0.0000  28.130    7.9691  ?       ?       147.758 23.095  0.000000       23.09519 
1 1 1 2   21  12 o 288.451 20.145  104.799   13.941  72.017    19.966  135.983   19.474  227.376 37.691  325.221 24.994  -97.84442      45.22548 
1 1 1 2   21  13 o 99.321  20.387  12.831    4.7247  5.6030    6.5629  20.606    6.8072  72.985  27.441  125.422 23.340  -52.43662      36.02412 
1 1 1 2   21  14 o 170.151 27.071  38.600    10.748  38.600    10.748  0.0000    0.0000  170.151 27.071  ?       ?       0.000000       27.07135 
1 1 1 2   21  15 o 269.521 23.505  94.086    15.142  74.374    18.810  130.376   25.522  230.391 34.910  305.405 35.261  -75.01353      49.61871 
1 1 1 2   22  0  o 215.645 13.716  56.733    7.1038  56.403    10.935  56.974    9.3443  213.384 21.520  215.259 18.150  -1.874924      28.15141 
1 1 1 2   22  1  o 121.696 28.461  19.140    8.2118  19.140    8.2118  0.0000    0.0000  121.696 28.461  ?       ?       0.000000       28.46069 
1 1 1 2   22  2  o 308.256 19.392  116.974   14.359  110.246   21.018  122.862   19.662  295.313 29.892  313.481 26.220  -18.16779      39.76200 
1 1 1 2   22  3  f 396.861 22.844  195.365   21.794  185.962   31.524  203.975   30.164  380.591 34.690  400.829 31.422  -20.23749      46.80543 
1 1 1 2   22  4  o 182.682 23.525  42.043    10.135  0.0000    0.0000  42.043    10.135  ?       ?       182.682 23.525  0.000000       23.52506 
1 1 1 2   22  5  f 311.008 16.470  118.832   12.322  108.841   21.073  124.023   15.190  291.575 30.381  316.461 19.983  -24.88550      36.36385 
1 1 1 2   22  6  o 507.997 28.059  327.241   34.279  341.380   49.494  314.205   47.522  505.578 40.898  484.854 40.981  20.72354       57.89729 
1 1 1 2   22  7  o 258.182 22.133  83.654    13.663  87.568    17.086  76.714    22.755  261.575 27.465  236.516 41.355  25.05881       49.64489 
1 1 1 2   22  8  o 216.854 14.219  57.854    7.4029  53.262    13.128  59.996    8.9640  202.900 27.508  219.968 17.012  -17.06857      32.34335 
1 1 1 2   22  9  o 61.948  20.861  4.5444    3.6920  6.8561    5.2402  2.2657    5.2026  74.823  24.847  58.951  23.762  15.87167       34.38026 
1 1 1 2   22  10 o 178.658 23.464  41.065    9.8762  0.0000    0.0000  41.065    9.8762  ?       ?       178.658 23.464  0.000000       23.46427 
1 1 1 2   22  11 o 136.357 17.592  23.480    5.6563  13.954    8.0852  32.612    7.9160  101.736 30.508  159.682 21.046  -57.94609      37.06301 
1 1 1 2   22  12 o 345.340 23.273  153.157   19.290  90.339    27.614  213.028   26.959  241.271 49.079  402.338 27.927  -161.0666      56.46881 
1 1 1 2   22  13 f 97.457  26.672  12.846    6.4570  12.846    6.4570  0.0000    0.0000  97.457  26.672  ?       ?       0.000000       26.67212 
1 1 1 2   23  0  o 317.994 50.872  138.580   37.739  138.580   37.739  0.0000    0.0000  317.994 50.872  ?       ?       0.000000       50.87172 
1 1 1 2   23  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   23  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   23  3  o 417.709 25.976  219.409   26.066  0.0000    0.0000  219.409   26.066  ?       ?       417.709 25.976  0.000000       25.97636 
1 1 1 2   23  4  o 262.351 18.323  85.183    11.532  90.409    16.979  80.707    15.713  266.722 26.728  252.127 26.195  14.59488       37.42440 
1 1 1 2   23  5  o 176.787 18.178  38.940    7.6479  36.851    12.128  40.319    9.8541  167.101 31.211  178.132 23.485  -11.03059      39.05975 
1 1 1 2   23  6  f 81.816  26.502  8.3489    5.9770  13.577    8.4220  3.0441    8.4839  101.820 31.264  73.040  30.004  28.77965       43.33195 
1 1 1 2   23  7  o 213.925 22.037  57.959    11.219  47.639    14.483  73.441    17.738  188.354 33.054  235.378 32.047  -47.02451      46.03888 
1 1 1 2   23  8  o 57.076  20.657  3.4788    3.6591  4.0364    5.0181  2.8456    5.3470  63.797  23.993  61.133  24.275  2.664352       34.13084 
1 1 1 2   23  9  o 147.774 24.814  28.549    8.5393  0.0000    0.0000  28.549    8.5393  ?       ?       147.774 24.814  0.000000       24.81431 
1 1 1 2   23  10 o 167.032 19.463  35.434    7.7017  27.437    13.247  39.517    9.4658  137.856 38.390  174.886 22.975  -37.02956      44.73905 
1 1 1 2   23  11 o 99.032  19.012  12.697    4.3803  12.420    6.6110  12.913    5.8482  95.926  27.264  98.207  24.695  -2.280891      36.78545 
1 1 1 2   23  12 o 171.497 27.640  39.394    11.055  39.394    11.055  0.0000    0.0000  171.497 27.640  ?       ?       0.000000       27.63963 
1 1 1 2   24  0  o 228.384 21.276  65.053    11.596  67.207    14.885  61.727    18.495  229.826 27.363  215.806 36.819  14.02003       45.87398 
1 1 1 2   24  1  o 338.610 21.001  142.509   17.084  137.656   24.970  146.780   23.424  326.628 32.079  339.409 28.860  -12.78168      43.15028 
1 1 1 2   24  2  o 74.009  24.340  6.6363    5.0326  0.0000    0.0000  6.6363    5.0326  ?       ?       74.009  24.340  0.000000       24.34046 
1 1 1 2   24  3  o 212.783 17.545  56.161    8.9328  57.889    13.325  54.751    12.038  212.508 26.551  207.482 24.505  5.025818       36.13100 
1 1 1 2   24  4  o 188.789 28.010  46.338    12.380  44.432    19.679  47.586    15.926  175.251 45.955  186.941 36.598  -11.69028      58.74761 
1 1 1 2   24  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   24  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 2   24  7  o 79.772  24.582  8.1932    5.2012  7.6166    10.976  8.3602    5.9065  88.606  34.906  81.167  26.349  7.438972       43.73455 
1 1 1 2   24  8  o 224.425 25.670  65.578    13.659  0.0000    0.0000  65.578    13.659  ?       ?       224.425 25.670  0.000000       25.67041 
1 1 1 2   24  9  f 137.181 19.024  24.030    6.1312  13.290    8.9006  33.729    8.4580  99.292  32.353  161.433 22.297  -62.14120      39.29215 
1 1 1 2   24  10 o 82.278  21.248  8.9172    4.2498  6.4387    6.0176  11.383    6.0027  74.036  26.530  92.097  25.913  -18.06097      37.08531 
1 1 1 2   25  0  o 124.825 21.138  19.857    6.1430  15.623    9.1725  23.300    8.2722  108.843 32.461  133.706 26.563  -24.86315      41.94397 
1 1 1 2   25  1  o 91.960  25.138  11.022    5.7394  0.0000    0.0000  11.022    5.7394  ?       ?       91.960  25.138  0.000000       25.13773 
1 1 1 2   25  2  o 180.996 19.743  41.174    8.4873  28.813    14.331  47.853    10.533  143.338 39.933  194.004 22.932  -50.66614      46.04926 
1 1 1 2   25  3  o 268.882 14.693  89.107    9.5020  92.060    14.771  87.022    12.411  269.419 22.927  263.590 19.643  5.828735       30.19121 
1 1 1 2   25  4  o 86.570  22.759  9.8115    4.8186  26.649    9.0548  3.1595    5.6914  141.806 27.441  63.338  25.078  78.46844       37.17405 
1 1 1 2   25  5  o 181.824 31.370  44.558    13.273  44.558    13.273  0.0000    0.0000  181.824 31.370  ?       ?       0.000000       31.37042 
1 1 1 2   25  6  o 385.828 21.007  188.308   19.494  131.147   32.396  220.756   24.408  296.665 46.780  414.470 24.502  -117.8048      52.80810 
1 1 1 2   25  7  o 191.546 25.375  48.098    11.446  0.0000    0.0000  48.098    11.446  ?       ?       191.546 25.375  0.000000       25.37498 
1 1 1 2   25  8  o 195.370 18.570  48.286    8.6537  27.314    12.715  66.380    11.811  137.168 37.383  227.481 21.771  -90.31349      43.26076 
1 1 1 2   26  0  o 393.543 20.742  194.052   19.638  198.585   33.753  191.732   24.145  383.469 36.914  387.196 25.980  -3.726990      45.13994 
1 1 1 2   26  1  o 176.936 20.164  39.588    8.4598  31.475    13.855  44.412    10.682  149.388 38.253  185.660 24.424  -36.27170      45.38586 
1 1 1 2   26  2  o 133.515 15.846  22.305    5.0082  21.803    9.0275  22.528    6.0195  126.919 29.948  133.096 19.295  -6.176346      35.62611 
1 1 1 2   26  3  o 110.059 24.851  16.048    6.4464  16.886    8.9592  15.148    9.2826  111.167 31.786  105.787 32.881  5.379616       45.73338 
1 1 1 2   26  4  o 63.457  27.419  0.2331    7.6860  0.2331    7.6860  0.0000    0.0000  63.457  27.419  ?       ?       0.000000       27.41938 
1 1 1 2   26  5  o 139.430 21.620  25.171    7.0422  14.261    11.483  31.749    8.9157  103.725 36.702  155.512 24.562  -51.78661      44.16283 
1 1 1 2   26  6  o 75.100  26.496  6.7609    5.9807  0.0000    0.0000  6.7609    5.9807  ?       ?       75.100  26.496  0.000000       26.49583 
1 1 1 2   27  0  o 146.530 34.297  29.805    11.917  0.0000    0.0000  29.805    11.917  ?       ?       146.530 34.297  0.000000       34.29702 
1 1 1 2   27  1  o 275.068 16.256  94.071    10.747  95.785    14.933  92.229    15.478  273.792 22.799  267.698 24.211  6.093536       33.25597 
1 1 1 2   27  2  o 113.115 27.510  17.310    7.4392  19.732    10.413  14.785    10.631  118.558 34.383  104.684 35.400  13.87387       49.34914 
1 1 1 2   27  3  o 298.228 32.555  121.033   23.059  121.033   23.059  0.0000    0.0000  298.228 32.555  ?       ?       0.000000       32.55525 
1 1 1 2   27  4  o 145.762 21.105  27.415    7.2112  28.959    11.831  26.503    9.0963  142.886 34.656  140.109 27.873  2.777130       44.47374 
1 1 1 2   28  0  o 137.321 24.493  24.870    7.8223  31.922    12.006  19.670    10.311  150.897 33.799  118.209 34.194  32.68861       48.07869 
1 1 1 2   28  1  o 56.057  24.067  0.3178    5.8483  0.4312    8.9350  0.2328    7.7357  67.972  29.467  63.401  27.452  4.570705       40.27257 
1 1 1 3   -30 6  o 244.889 21.303  76.313    12.469  92.656    17.127  57.878    18.190  265.996 27.045  201.540 38.793  64.45648       47.29015 
1 1 1 3   -30 7  o 204.931 24.034  54.347    11.665  48.091    13.322  74.918    24.155  189.083 30.198  222.945 46.389  -33.86162      55.35224 
1 1 1 3   -30 8  o 219.910 20.728  61.454    10.875  76.844    14.257  40.041    16.817  243.747 24.562  164.524 42.153  79.22298       48.78680 
1 1 1 3   -30 9  o 214.337 37.498  64.613    18.697  0.0000    0.0000  64.613    18.697  ?       ?       214.337 37.498  0.000000       37.49758 
1 1 1 3   -30 10 o 210.990 27.786  58.768    13.810  49.808    24.796  62.798    16.627  174.339 53.665  214.504 33.177  -40.16499      63.09270 
1 1 1 3   -30 11 f 94.046  30.799  11.613    8.0612  10.299    11.108  13.075    11.717  94.359  35.650  101.637 36.940  -7.277367      51.33728 
1 1 1 3   -30 12 o 223.788 23.819  64.592    12.671  59.700    17.074  70.589    18.905  207.497 35.350  225.484 35.933  -17.98715      50.40629 
1 1 1 3   -30 13 o 255.963 32.102  88.457    19.402  88.457    19.402  0.0000    0.0000  255.963 32.102  ?       ?       0.000000       32.10180 
1 1 1 3   -30 14 o 172.204 23.997  38.537    9.7058  38.502    11.739  38.611    17.254  169.000 29.864  160.538 43.462  8.462814       52.73312 
1 1 1 3   -30 15 o 61.503  27.296  -1.5924   8.0849  4.6923    10.062  -13.0413  13.581  79.868  32.728  66.196  31.429  13.67182       45.37498 
1 1 1 3   -30 16 o 126.749 42.480  23.365    15.311  0.0000    0.0000  23.365    15.311  ?       ?       126.749 42.480  0.000000       42.47972 
1 1 1 3   -30 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -30 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -29 2  o 83.280  31.497  7.5530    8.6757  0.0000    0.0000  7.5530    8.6757  ?       ?       83.280  31.497  0.000000       31.49739 
1 1 1 3   -29 3  o 168.150 20.380  36.038    8.1048  52.806    12.005  21.994    10.987  201.376 25.246  125.088 35.007  76.28839       43.16099 
1 1 1 3   -29 4  o 263.171 16.781  86.318    10.607  100.083   15.039  72.696    14.961  280.095 22.427  235.782 26.756  44.31233       34.91228 
1 1 1 3   -29 5  o 59.309  26.661  -2.7101   7.9773  1.9528    11.549  -6.9643   11.032  79.052  33.877  64.591  29.901  14.46149       45.18550 
1 1 1 3   -29 6  o 215.806 26.574  60.726    13.553  60.726    13.553  0.0000    0.0000  215.806 26.574  ?       ?       0.000000       26.57391 
1 1 1 3   -29 7  o 106.378 32.108  15.283    8.9341  15.754    12.758  14.830    12.515  109.692 38.698  107.315 38.282  2.377052       54.43415 
1 1 1 3   -29 8  o 89.950  33.250  9.2830    9.5558  4.9114    15.584  11.917    12.097  93.859  39.757  100.260 37.344  -6.401276      54.54552 
1 1 1 3   -29 9  o 61.198  27.154  -1.7753   7.9959  15.631    18.683  -5.6785   8.8471  115.900 45.577  58.466  26.963  57.43442       52.95493 
1 1 1 3   -29 10 o 310.556 16.965  119.760   12.672  134.268   16.759  100.395   19.362  326.246 21.396  276.614 29.445  49.63229       36.39761 
1 1 1 3   -29 11 o 97.475  30.369  12.528    7.9132  18.190    11.241  6.9670    11.141  115.354 36.234  87.927  34.999  27.42654       50.37693 
1 1 1 3   -29 12 o 216.434 28.741  61.528    14.647  61.528    14.647  0.0000    0.0000  216.434 28.741  ?       ?       0.000000       28.74054 
1 1 1 3   -29 13 o 97.289  30.369  12.479    7.9095  6.0557    9.9340  23.601    13.073  83.150  33.064  129.461 38.786  -46.31085      50.96709 
1 1 1 3   -29 14 o 160.249 25.547  33.491    9.5518  28.907    12.347  40.322    15.074  144.023 35.693  169.453 37.807  -25.43036      51.99379 
1 1 1 3   -29 15 o 149.259 44.611  32.875    17.310  0.0000    0.0000  32.875    17.310  ?       ?       149.259 44.611  0.000000       44.61147 
1 1 1 3   -29 16 o 101.866 34.128  13.616    9.8823  -2.3081   12.830  36.841    15.495  76.518  34.147  160.157 40.154  -83.63876      52.71023 
1 1 1 3   -29 17 o 83.454  31.793  7.3222    8.8784  7.9266    11.353  6.3707    14.245  90.044  35.492  93.085  38.620  -3.040352      52.45183 
1 1 1 3   -29 18 o 86.467  34.419  6.8685    10.776  6.8685    10.776  0.0000    0.0000  86.467  34.419  ?       ?       0.000000       34.41947 
1 1 1 3   -29 19 o 134.590 28.260  24.352    8.8899  26.746    11.615  20.968    13.813  138.082 34.847  121.808 40.336  16.27340       53.30444 
1 1 1 3   -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -28 0  o 139.773 21.969  25.248    7.1691  29.995    9.1067  17.512    11.626  150.795 25.950  112.692 36.992  38.10320       45.18658 
1 1 1 3   -28 1  o 184.398 28.848  45.235    12.422  0.0000    0.0000  45.235    12.422  ?       ?       184.398 28.848  0.000000       28.84773 
1 1 1 3   -28 2  o 324.434 27.174  136.684   21.089  198.879   35.937  104.018   26.045  377.009 40.098  271.047 41.088  105.9625       57.41102 
1 1 1 3   -28 3  o 113.590 21.994  16.745    5.8135  17.807    8.4647  15.797    7.9983  114.708 30.169  108.282 29.706  6.426636       42.33876 
1 1 1 3   -28 4  o 126.487 26.077  21.109    7.6983  24.832    10.854  17.340    10.921  134.455 33.547  113.077 35.740  21.37824       49.01799 
1 1 1 3   -28 5  o 175.875 36.171  42.641    14.845  42.641    14.845  0.0000    0.0000  175.875 36.171  ?       ?       0.000000       36.17074 
1 1 1 3   -28 6  o 173.922 21.572  38.442    8.8640  23.969    12.774  51.884    12.310  131.083 38.101  200.296 26.076  -69.21347      46.16928 
1 1 1 3   -28 7  f 233.269 19.239  68.094    10.738  71.371    17.545  66.131    13.579  231.846 32.215  227.046 25.196  4.799713       40.89805 
1 1 1 3   -28 8  o 272.858 28.153  96.379    18.280  0.0000    0.0000  96.379    18.280  ?       ?       272.858 28.153  0.000000       28.15341 
1 1 1 3   -28 9  f 172.375 26.472  38.557    10.665  34.896    13.617  44.364    17.151  159.325 36.225  177.503 40.867  -18.17781      54.61119 
1 1 1 3   -28 10 o 173.706 24.934  38.829    10.157  44.765    14.016  32.265    14.740  182.851 32.963  151.636 39.777  31.21498       51.65991 
1 1 1 3   -28 11 o 99.601  35.203  12.142    10.561  12.142    10.561  0.0000    0.0000  99.601  35.203  ?       ?       0.000000       35.20253 
1 1 1 3   -28 12 o 117.149 30.613  18.401    8.7525  12.478    10.869  29.326    14.762  100.864 35.706  144.408 40.638  -43.54419      54.09645 
1 1 1 3   -28 13 o 81.784  31.425  6.5103    8.7232  -0.2801   10.723  19.798    15.000  73.827  32.140  121.900 42.028  -48.07302      52.90899 
1 1 1 3   -28 14 o 127.371 42.936  22.178    15.640  0.0000    0.0000  22.178    15.640  ?       ?       127.371 42.936  0.000000       42.93569 
1 1 1 3   -28 15 o 154.567 28.758  31.544    10.337  25.710    13.797  39.007    15.606  135.553 39.654  166.862 39.378  -31.30873      55.88418 
1 1 1 3   -28 16 o 79.730  30.822  6.0564    8.4281  0.3145    10.291  17.755    14.689  73.273  31.694  116.770 41.493  -43.49789      52.21243 
1 1 1 3   -28 17 o 280.079 23.436  99.672    15.702  99.672    15.702  0.0000    0.0000  280.079 23.436  ?       ?       0.000000       23.43567 
1 1 1 3   -28 18 o 76.305  30.466  4.6988    8.4676  7.6432    11.443  1.1346    12.589  90.093  35.594  81.157  35.080  8.935982       49.97556 
1 1 1 3   -28 19 f 81.741  32.077  6.1991    9.2379  -3.2528   11.612  22.493    15.246  71.642  32.189  126.580 42.390  -54.93781      53.22622 
1 1 1 3   -28 20 o 253.731 39.869  90.535    23.618  0.0000    0.0000  90.535    23.618  ?       ?       253.731 39.869  0.000000       39.86906 
1 1 1 3   -28 21 f 125.589 30.764  21.543    9.2527  25.682    12.599  16.697    13.633  134.474 37.435  112.144 39.960  22.32983       54.75563 
1 1 1 3   -28 22 o 70.754  30.189  1.4351    9.0984  1.1199    11.441  1.9772    15.006  77.247  33.416  87.579  38.075  -10.33259      50.65915 
1 1 1 3   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -27 0  o 181.853 31.350  44.326    13.267  0.0000    0.0000  44.326    13.267  ?       ?       181.853 31.350  0.000000       31.35031 
1 1 1 3   -27 1  o 254.641 24.135  82.804    14.660  97.379    24.603  74.780    18.255  264.915 39.689  236.553 32.850  28.36166       51.52055 
1 1 1 3   -27 2  o 75.960  23.884  7.2750    4.8832  3.7510    6.3912  12.218    7.5690  67.639  26.639  96.546  29.637  -28.90664      39.84968 
1 1 1 3   -27 3  o 259.865 20.095  84.567    12.509  79.996    16.901  90.104    18.602  248.131 28.743  262.788 29.849  -14.65707      41.43881 
1 1 1 3   -27 4  o 177.574 32.677  42.119    13.493  42.119    13.493  0.0000    0.0000  177.574 32.677  ?       ?       0.000000       32.67663 
1 1 1 3   -27 5  o 59.509  26.010  -0.8988   7.0826  -6.7047   10.646  3.7119    9.4867  64.388  29.652  77.631  31.791  -13.24390      43.47262 
1 1 1 3   -27 6  o 287.083 18.200  102.165   12.549  88.159    17.093  118.539   18.482  262.259 27.401  305.724 25.265  -43.46603      37.27122 
1 1 1 3   -27 7  o 154.864 37.379  32.789    13.815  0.0000    0.0000  32.789    13.815  ?       ?       154.864 37.379  0.000000       37.37933 
1 1 1 3   -27 8  o 234.889 21.482  69.143    12.047  60.259    16.368  79.646    17.797  214.072 32.707  247.929 30.366  -33.85712      44.63003 
1 1 1 3   -27 9  o 196.490 17.659  47.907    8.2876  40.929    12.385  53.564    11.152  176.976 30.062  206.073 22.797  -29.09654      37.72810 
1 1 1 3   -27 10 o 74.556  30.559  3.1620    8.7755  3.1620    8.7755  0.0000    0.0000  74.556  30.559  ?       ?       0.000000       30.55865 
1 1 1 3   -27 11 o 324.086 16.545  129.329   12.903  122.038   17.049  139.103   19.740  312.058 22.787  332.162 24.795  -20.10416      33.67516 
1 1 1 3   -27 12 o 178.840 23.920  40.647    10.069  49.068    12.364  24.066    17.350  195.554 26.902  133.888 45.223  61.66609       52.61921 
1 1 1 3   -27 13 o 265.366 37.230  93.895    23.197  0.0000    0.0000  93.895    23.197  ?       ?       265.366 37.230  0.000000       37.23025 
1 1 1 3   -27 14 o 66.083  28.375  0.2087    8.1322  -0.5435   10.680  1.2466    12.546  73.718  32.084  82.352  35.300  -8.634239      47.70213 
1 1 1 3   -27 15 o 251.420 17.384  78.197    10.487  79.390    13.570  76.428    16.524  251.272 22.611  243.623 28.641  7.648529       36.49026 
1 1 1 3   -27 16 o 232.290 51.864  79.210    28.349  79.210    28.349  0.0000    0.0000  232.290 51.864  ?       ?       0.000000       51.86386 
1 1 1 3   -27 17 o 239.374 24.974  72.907    14.220  70.880    15.230  86.698    39.719  234.799 27.380  227.721 67.458  7.077927       72.80277 
1 1 1 3   -27 18 o 170.891 25.536  37.637    10.213  21.761    12.340  72.149    18.194  126.183 37.655  233.344 33.234  -107.1615      50.22403 
1 1 1 3   -27 19 o 144.080 35.661  28.515    12.337  4.7740    18.200  48.696    16.780  100.164 42.716  187.827 38.305  -87.66245      57.37489 
1 1 1 3   -27 20 o 244.268 23.595  75.912    13.741  52.727    21.441  92.074    17.901  189.158 47.125  266.377 28.267  -77.21970      54.95232 
1 1 1 3   -27 21 o 163.529 26.628  34.977    10.151  28.061    14.634  41.392    14.094  140.275 40.783  173.887 34.788  -33.61180      53.60461 
1 1 1 3   -27 22 o 132.987 33.862  24.455    10.899  15.649    14.992  34.326    15.873  111.632 41.575  153.788 41.708  -42.15549      58.89014 
1 1 1 3   -27 23 o 139.641 38.412  27.886    13.353  27.886    13.353  0.0000    0.0000  139.641 38.412  ?       ?       0.000000       38.41175 
1 1 1 3   -27 24 o 216.886 23.857  60.697    12.286  82.883    16.473  32.884    18.443  251.183 27.619  146.943 46.446  104.2400       54.03770 
1 1 1 3   -27 25 o 300.076 21.106  114.466   15.193  112.352   18.340  119.093   27.126  293.381 26.167  288.523 40.018  4.858826       47.81404 
1 1 1 3   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -26 0  o 433.008 27.526  240.385   28.627  250.337   40.741  230.679   40.232  428.661 39.822  409.754 41.230  18.90714       57.32109 
1 1 1 3   -26 1  o 103.225 22.230  13.795    5.3761  15.460    7.2843  11.803    7.9676  108.170 27.757  95.887  30.554  12.28384       41.27981 
1 1 1 3   -26 2  f 186.409 20.028  43.545    8.8723  45.357    11.926  41.300    13.278  187.547 27.125  176.517 32.349  11.02928       42.21638 
1 1 1 3   -26 3  o 39.994  19.056  -6.3845   5.0816  -6.3845   5.0816  0.0000    0.0000  39.994  19.056  ?       ?       0.000000       19.05576 
1 1 1 3   -26 4  o 414.077 21.841  213.630   21.757  199.805   27.281  237.790   36.064  395.948 28.734  426.494 35.343  -30.54510      45.54953 
1 1 1 3   -26 5  o 410.935 24.556  211.828   24.251  198.946   33.806  225.486   34.809  389.623 36.359  416.159 34.969  -26.53601      50.44548 
1 1 1 3   -26 6  f 81.248  33.656  3.2780    10.795  0.0000    0.0000  3.2780    10.795  ?       ?       81.248  33.656  0.000000       33.65648 
1 1 1 3   -26 7  o 168.192 19.633  35.323    7.8224  39.220    11.669  32.143    10.542  174.290 28.731  157.409 28.801  16.88080       40.68186 
1 1 1 3   -26 8  o 267.701 17.375  88.288    11.169  84.477    14.732  93.438    17.126  259.566 23.773  271.933 26.419  -12.36758      35.54093 
1 1 1 3   -26 9  o 138.256 32.530  25.285    10.675  25.285    10.675  0.0000    0.0000  138.256 32.530  ?       ?       0.000000       32.52986 
1 1 1 3   -26 10 o 290.201 21.438  104.691   14.914  90.667    20.421  120.718   21.831  264.954 32.612  307.772 29.752  -42.81808      44.14431 
1 1 1 3   -26 11 o 349.462 23.466  152.390   19.683  152.521   26.586  152.230   29.280  344.669 32.327  341.932 36.010  2.737244       48.39155 
1 1 1 3   -26 12 o 151.443 43.080  31.396    16.498  0.0000    0.0000  31.396    16.498  ?       ?       151.443 43.080  0.000000       43.07977 
1 1 1 3   -26 13 o 120.323 32.180  19.105    9.5295  14.662    12.614  25.012    14.544  110.016 38.507  136.348 40.925  -26.33255      56.19270 
1 1 1 3   -26 14 o 142.349 27.927  26.298    9.2546  18.054    11.611  40.656    15.324  117.614 36.809  173.982 37.583  -56.36839      52.60534 
1 1 1 3   -26 15 o 229.684 22.745  66.126    12.447  56.149    14.395  95.679    24.775  208.903 29.351  267.846 39.496  -58.94354      49.20847 
1 1 1 3   -26 16 o 186.862 28.529  45.000    12.463  45.000    12.463  0.0000    0.0000  186.862 28.529  ?       ?       0.000000       28.52933 
1 1 1 3   -26 17 o 262.538 20.868  85.891    13.118  71.016    16.027  116.082   22.833  235.214 28.825  299.510 32.076  -64.29590      43.12510 
1 1 1 3   -26 18 o 132.128 32.940  23.346    10.470  30.951    13.888  13.329    15.937  150.547 38.165  111.176 42.537  39.37078       57.14891 
1 1 1 3   -26 19 o 365.281 29.070  171.005   25.425  0.0000    0.0000  171.005   25.425  ?       ?       365.281 29.070  0.000000       29.07010 
1 1 1 3   -26 20 f 226.806 24.881  65.459    13.401  62.272    17.718  69.717    20.484  215.844 35.215  226.350 38.886  -10.50661      52.46159 
1 1 1 3   -26 21 o 184.803 26.276  44.064    11.393  41.808    15.307  46.866    17.060  174.511 37.452  183.801 39.615  -9.289673      54.51625 
1 1 1 3   -26 22 o 204.794 32.785  55.979    15.663  55.979    15.663  0.0000    0.0000  204.794 32.785  ?       ?       0.000000       32.78518 
1 1 1 3   -26 23 o 81.942  29.876  7.5795    7.6728  -5.3560   14.227  12.885    9.1114  77.013  35.014  99.546  32.752  -22.53275      47.94444 
1 1 1 3   -26 24 f 390.044 21.336  191.951   20.015  198.652   24.283  177.752   35.348  392.996 25.735  354.164 42.168  38.83215       49.40034 
1 1 1 3   -26 25 o 217.700 33.881  64.761    17.228  0.0000    0.0000  64.761    17.228  ?       ?       217.700 33.881  0.000000       33.88073 
1 1 1 3   -26 26 o 115.784 36.366  18.801    11.324  3.8806    14.659  40.880    17.832  89.275  38.210  164.620 44.017  -75.34403      58.28864 
1 1 1 3   -26 27 o 125.175 34.439  22.227    10.733  14.105    14.933  30.908    15.437  106.552 41.070  143.426 41.941  -36.87401      58.70120 
1 1 1 3   -26 28 o 99.119  40.172  10.525    14.961  10.525    14.961  0.0000    0.0000  99.119  40.172  ?       ?       0.000000       40.17186 
1 1 1 3   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -25 0  o 134.677 19.003  22.802    6.0073  31.185    8.0502  12.269    9.0242  157.018 21.825  98.802  32.599  58.21677       39.23043 
1 1 1 3   -25 1  o 87.590  24.234  9.8826    5.2978  10.070    6.7402  9.5797    8.5691  89.357  28.056  90.487  31.733  -1.130478      42.35662 
1 1 1 3   -25 2  o 93.021  30.483  10.717    7.8961  10.717    7.8961  0.0000    0.0000  93.021  30.483  ?       ?       0.000000       30.48317 
1 1 1 3   -25 3  o 59.090  24.925  0.7120    6.0829  1.0810    7.9645  0.1954    9.4236  67.577  28.513  71.160  30.550  -3.582962      41.78878 
1 1 1 3   -25 4  o 416.706 22.039  215.388   22.093  197.634   34.175  228.133   28.957  389.975 36.731  425.200 28.370  -35.22427      46.41210 
1 1 1 3   -25 5  f 404.192 24.319  203.660   23.621  0.0000    0.0000  203.660   23.621  ?       ?       404.192 24.319  0.000000       24.31877 
1 1 1 3   -25 6  o 402.277 19.636  199.428   19.013  198.663   26.280  200.268   27.540  397.606 27.548  398.480 28.822  -0.8736877     39.86971 
1 1 1 3   -25 7  o 195.719 21.918  47.832    10.179  47.894    14.065  47.765    14.750  192.655 31.314  191.716 33.061  0.9384613      45.53711 
1 1 1 3   -25 8  o 126.163 36.387  20.926    11.692  20.926    11.692  0.0000    0.0000  126.163 36.387  ?       ?       0.000000       36.38715 
1 1 1 3   -25 9  o 255.842 17.257  80.434    10.597  89.969    15.419  71.899    14.588  268.498 24.041  239.243 25.656  29.25471       35.15998 
1 1 1 3   -25 10 o 307.929 20.159  117.033   14.904  118.437   18.765  114.635   24.528  307.782 25.482  298.478 34.684  9.304138       43.03860 
1 1 1 3   -25 11 o 370.614 29.450  173.256   26.134  0.0000    0.0000  173.256   26.134  ?       ?       370.614 29.450  0.000000       29.44999 
1 1 1 3   -25 12 f 357.727 19.384  157.555   16.679  162.541   21.992  150.805   25.589  360.861 25.405  344.729 31.079  16.13159       40.14189 
1 1 1 3   -25 13 f 469.114 21.929  272.114   24.767  298.292   33.466  240.413   36.827  487.230 28.576  432.571 35.578  54.65887       45.63316 
1 1 1 3   -25 14 o 451.146 21.652  251.683   23.514  249.438   31.450  254.530   35.410  444.662 29.462  446.726 33.067  -2.064056      44.28823 
1 1 1 3   -25 15 o 135.152 32.410  24.041    10.438  24.041    10.438  0.0000    0.0000  135.152 32.410  ?       ?       0.000000       32.41008 
1 1 1 3   -25 16 o 146.734 26.048  27.597    8.8897  15.609    10.551  56.927    16.504  110.568 35.152  209.001 33.866  -98.43314      48.81205 
1 1 1 3   -25 17 o 81.212  28.772  7.3945    7.0586  6.1641    8.4878  10.154    12.710  81.286  31.057  100.191 38.071  -18.90493      49.13162 
1 1 1 3   -25 18 o 306.615 27.661  119.046   20.256  0.0000    0.0000  119.046   20.256  ?       ?       306.615 27.661  0.000000       27.66144 
1 1 1 3   -25 19 o 142.165 32.187  26.757    10.789  29.349    14.319  23.353    16.411  146.858 39.521  132.772 43.967  14.08649       59.11855 
1 1 1 3   -25 20 f 113.242 33.933  16.872    10.005  19.347    13.344  13.693    15.121  121.484 39.616  110.901 41.661  10.58270       57.48968 
1 1 1 3   -25 21 o 187.396 32.295  46.266    14.083  46.266    14.083  0.0000    0.0000  187.396 32.295  ?       ?       0.000000       32.29461 
1 1 1 3   -25 22 o 90.036  29.459  10.157    7.3759  8.1752    13.499  11.000    8.8068  96.592  38.499  94.510  32.216  2.081337       50.20029 
1 1 1 3   -25 23 o 126.399 34.940  21.750    11.018  15.607    15.665  27.765    15.500  114.013 42.491  140.564 42.262  -26.55103      59.92948 
1 1 1 3   -25 24 o 115.391 41.376  17.120    14.640  0.0000    0.0000  17.120    14.640  ?       ?       115.391 41.376  0.000000       41.37618 
1 1 1 3   -25 25 o 139.642 36.559  27.281    12.468  35.510    16.975  17.642    18.371  155.903 43.473  119.131 45.648  36.77197       63.03626 
1 1 1 3   -25 26 f 280.699 22.361  100.309   15.028  106.018   21.593  94.946    20.929  280.924 32.432  264.867 33.476  16.05740       46.60960 
1 1 1 3   -25 27 o 287.824 28.779  109.551   19.730  124.955   25.208  85.191    31.700  301.171 35.340  224.486 58.060  76.68460       67.97013 
1 1 1 3   -25 28 o 190.664 38.777  52.495    17.241  49.783    18.733  67.517    44.091  181.794 43.303  178.331 70.050  3.463409       82.35323 
1 1 1 3   -25 29 o 67.865  32.578  -16.6138  15.464  -11.6948  16.451  -53.9555  45.327  74.575  35.163  100.505 49.791  -25.92958      60.95516 
1 1 1 3   -25 30 o 100.201 34.947  13.734    10.384  7.2460    14.493  20.578    14.887  92.303  38.675  117.857 41.782  -25.55460      56.93378 
1 1 1 3   -25 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -24 0  o 235.440 16.138  68.131    9.1175  81.334    11.505  45.832    14.950  256.589 18.700  186.664 34.444  69.92511       39.19243 
1 1 1 3   -24 1  o 450.063 27.949  254.822   30.219  254.822   30.219  0.0000    0.0000  450.063 27.949  ?       ?       0.000000       27.94911 
1 1 1 3   -24 2  o 368.922 15.187  166.352   13.498  177.821   18.838  154.250   19.351  379.489 20.639  352.463 22.864  27.02655       30.80147 
1 1 1 3   -24 3  o 140.093 24.138  24.944    7.8694  22.534    10.614  27.885    11.727  130.932 33.458  145.552 33.991  -14.62012      47.69516 
1 1 1 3   -24 4  o 162.048 29.116  33.731    10.972  0.0000    0.0000  33.731    10.972  ?       ?       162.048 29.116  0.000000       29.11551 
1 1 1 3   -24 5  o 113.821 28.018  16.754    7.6465  11.414    9.7961  25.083    12.233  98.624  33.966  138.005 36.253  -39.38126      49.67907 
1 1 1 3   -24 6  f 165.932 23.438  34.568    9.1281  36.398    12.377  32.385    13.516  167.920 31.692  156.886 36.393  11.03355       48.25732 
1 1 1 3   -24 7  o 179.413 28.388  40.914    11.887  40.914    11.887  0.0000    0.0000  179.413 28.388  ?       ?       0.000000       28.38787 
1 1 1 3   -24 8  o 432.368 19.727  229.345   20.537  236.296   28.328  221.645   29.817  435.836 27.056  420.867 29.533  14.96884       40.05237 
1 1 1 3   -24 9  o 475.856 21.299  278.359   24.406  279.446   33.521  277.133   35.605  472.903 29.507  469.786 31.577  3.117096       43.21763 
1 1 1 3   -24 10 o 139.875 37.893  25.677    13.111  0.0000    0.0000  25.677    13.111  ?       ?       139.875 37.893  0.000000       37.89320 
1 1 1 3   -24 11 o 193.014 22.296  46.349    10.199  27.887    16.754  57.218    12.855  145.718 43.966  213.848 25.394  -68.12926      50.77296 
1 1 1 3   -24 12 o 104.261 29.230  13.923    7.6524  12.959    9.8677  15.378    12.121  103.246 34.089  112.543 37.798  -9.296425      50.89922 
1 1 1 3   -24 13 o 387.711 17.838  183.979   16.652  161.194   21.400  218.951   26.512  360.549 24.734  419.757 26.294  -59.20859      36.09892 
1 1 1 3   -24 14 o 350.276 22.472  151.555   18.903  151.555   18.903  0.0000    0.0000  350.276 22.472  ?       ?       0.000000       22.47209 
1 1 1 3   -24 15 o 85.936  30.218  8.2836    7.7742  13.386    9.9373  0.2339    12.481  104.353 34.197  81.886  35.157  22.46729       49.04554 
1 1 1 3   -24 16 o 119.976 28.091  18.631    7.9925  18.864    10.160  18.253    12.946  120.354 33.659  120.162 39.009  0.1923447      51.52247 
1 1 1 3   -24 17 o 87.899  35.181  5.5518    11.319  0.0000    0.0000  5.5518    11.319  ?       ?       87.899  35.181  0.000000       35.18056 
1 1 1 3   -24 18 f 344.950 21.057  147.132   17.452  150.327   21.681  141.250   29.414  346.507 26.109  329.594 37.639  16.91385       45.80844 
1 1 1 3   -24 19 o 163.107 26.141  33.949    9.9462  25.481    12.469  48.760    16.492  138.208 36.742  191.845 36.947  -53.63667      52.10590 
1 1 1 3   -24 20 o 562.594 37.865  412.661   51.130  412.661   51.130  0.0000    0.0000  562.594 37.865  ?       ?       0.000000       37.86509 
1 1 1 3   -24 21 o 182.339 20.963  41.628    9.0605  51.998    15.533  36.279    11.155  199.101 33.502  167.492 28.613  31.60854       44.05795 
1 1 1 3   -24 22 o 127.783 33.369  21.800    10.404  9.0142    14.618  34.924    14.810  101.092 40.139  160.034 38.750  -58.94216      55.79148 
1 1 1 3   -24 23 o 60.118  29.676  -31.4880  15.587  0.0000    0.0000  -31.4880  15.587  ?       ?       60.118  29.676  0.000000       29.67554 
1 1 1 3   -24 24 o 149.423 31.423  29.770    10.976  23.040    16.701  34.887    14.562  130.448 44.365  158.939 38.386  -28.49146      58.66684 
1 1 1 3   -24 25 o 214.609 24.575  58.874    12.503  58.430    15.253  59.782    21.831  210.510 30.934  203.564 45.560  6.945267       55.06934 
1 1 1 3   -24 26 o 109.410 33.224  16.142    9.5456  4.5202    12.547  32.110    14.708  86.688  36.129  150.237 39.887  -63.54931      53.81682 
1 1 1 3   -24 27 o 108.053 40.015  14.664    13.851  14.664    13.851  0.0000    0.0000  108.053 40.015  ?       ?       0.000000       40.01461 
1 1 1 3   -24 28 o 132.828 33.263  24.629    10.642  10.191    15.332  38.055    14.784  100.709 40.720  162.691 38.283  -61.98225      55.89041 
1 1 1 3   -24 29 o 103.143 33.006  14.567    9.2901  8.0645    11.043  30.316    17.186  88.689  34.989  140.600 44.882  -51.91122      56.90887 
1 1 1 3   -24 30 o 152.629 47.483  37.702    19.353  0.0000    0.0000  37.702    19.353  ?       ?       152.629 47.483  0.000000       47.48259 
1 1 1 3   -24 31 o 205.449 23.712  55.408    11.546  57.131    15.845  53.459    16.859  200.801 33.890  190.577 37.976  10.22324       50.89862 
1 1 1 3   -23 0  o 187.507 19.490  43.582    8.6943  43.582    8.6943  0.0000    0.0000  187.507 19.490  ?       ?       0.000000       19.49001 
1 1 1 3   -23 1  o 141.728 18.104  24.949    6.0534  20.559    8.5856  29.288    8.5363  126.024 28.844  152.285 24.013  -26.26148      37.53116 
1 1 1 3   -23 2  o 475.635 20.304  277.791   23.262  291.582   32.725  263.707   33.071  483.591 28.152  458.816 30.021  24.77481       41.15549 
1 1 1 3   -23 3  o 245.588 26.622  75.422    15.532  0.0000    0.0000  75.422    15.532  ?       ?       245.588 26.622  0.000000       26.62238 
1 1 1 3   -23 4  o 292.684 15.759  104.559   11.094  111.489   15.363  97.006    16.039  300.920 21.284  279.842 23.970  21.07843       32.05586 
1 1 1 3   -23 5  o 524.601 24.576  339.309   31.039  340.698   39.495  337.066   50.197  522.209 31.473  513.573 40.821  8.635681       51.54506 
1 1 1 3   -23 6  o 331.954 20.215  135.172   16.124  135.172   16.124  0.0000    0.0000  331.954 20.215  ?       ?       0.000000       20.21471 
1 1 1 3   -23 7  o 392.058 27.698  190.694   26.048  205.518   31.126  156.048   47.586  405.254 32.075  337.806 60.574  67.44809       68.54204 
1 1 1 3   -23 8  o 365.908 20.191  164.042   17.767  170.267   27.571  159.622   23.235  369.086 31.235  358.842 27.019  10.24356       41.29915 
1 1 1 3   -23 9  o 479.917 25.534  284.075   29.478  252.839   57.826  295.042   34.264  435.322 56.342  487.515 29.247  -52.19272      63.48041 
1 1 1 3   -23 10 o 188.242 29.347  44.805    12.902  32.992    21.722  51.243    16.038  159.420 50.408  200.048 34.449  -40.62732      61.05539 
1 1 1 3   -23 11 o 393.468 23.516  190.560   22.236  172.376   30.438  211.370   32.562  370.053 34.467  410.681 33.123  -40.62750      47.80235 
1 1 1 3   -23 12 o 621.808 39.096  489.622   58.393  517.794   98.729  474.465   72.418  611.947 67.972  603.088 50.192  8.858582       84.49528 
1 1 1 3   -23 13 o 695.342 86.297  719.487   141.762 719.487   141.762 0.0000    0.0000  695.342 86.297  ?       ?       0.000000       86.29745 
1 1 1 3   -23 14 o 389.902 24.557  187.679   22.999  157.053   31.176  224.249   34.067  351.392 37.319  422.355 33.689  -70.96292      50.27555 
1 1 1 3   -23 15 o 148.802 28.808  28.317    9.9749  11.163    12.463  58.888    16.638  103.330 38.011  214.825 33.145  -111.4949      50.43270 
1 1 1 3   -23 16 o 526.756 47.145  362.579   59.321  0.0000    0.0000  362.579   59.321  ?       ?       526.756 47.145  0.000000       47.14461 
1 1 1 3   -23 17 o 372.674 21.130  170.884   18.934  175.670   23.479  161.986   32.017  376.057 26.021  355.492 37.888  20.56500       45.96358 
1 1 1 3   -23 18 o 288.563 18.872  102.317   13.075  104.684   15.642  96.826    23.823  290.847 22.450  274.005 36.954  16.84146       43.23913 
1 1 1 3   -23 19 o 436.648 20.274  234.583   21.314  217.645   26.268  267.221   36.464  417.929 26.166  459.053 33.125  -41.12485      42.21272 
1 1 1 3   -23 20 o 156.933 31.599  32.061    11.557  28.937    12.288  56.020    34.026  148.007 34.951  196.251 63.203  -48.24443      72.22360 
1 1 1 3   -23 21 o 113.552 31.526  16.843    8.9487  27.204    12.114  4.3984    13.277  143.062 35.294  90.558  37.401  52.50430       51.42506 
1 1 1 3   -23 22 o 216.453 26.612  59.487    13.614  41.023    17.868  85.044    21.021  172.741 43.010  255.199 35.044  -82.45844      55.47930 
1 1 1 3   -23 23 o 357.455 25.845  160.982   22.153  151.936   44.836  163.904   25.480  319.915 60.261  358.316 29.722  -38.40118      67.19237 
1 1 1 3   -23 24 o 111.587 35.190  16.269    10.592  20.469    13.809  10.265    16.511  124.182 40.286  106.636 42.553  17.54581       58.59817 
1 1 1 3   -23 25 o 120.451 31.780  19.417    9.3737  4.8601    13.071  34.828    13.449  89.573  37.064  160.184 35.691  -70.61137      51.45478 
1 1 1 3   -23 26 o 164.921 37.612  37.593    14.643  37.593    14.643  0.0000    0.0000  164.921 37.612  ?       ?       0.000000       37.61219 
1 1 1 3   -23 27 o 208.819 22.313  55.437    11.075  64.175    15.666  46.707    15.659  220.474 30.227  183.988 36.541  36.48598       47.42266 
1 1 1 3   -23 28 o 208.639 24.023  56.074    11.880  53.560    14.680  60.848    20.224  199.529 31.520  205.062 42.257  -5.532684      52.71748 
1 1 1 3   -23 29 o 242.374 30.630  78.895    17.524  0.0000    0.0000  78.895    17.524  ?       ?       242.374 30.630  0.000000       30.63044 
1 1 1 3   -23 30 o 155.423 28.123  32.567    10.164  34.201    12.291  29.032    18.077  156.064 33.616  137.103 46.160  18.96103       57.10337 
1 1 1 3   -23 31 o 88.573  34.297  8.8633    10.448  18.253    14.571  -1.0738   14.990  113.218 41.187  81.838  36.687  31.38022       55.15692 
1 1 1 3   -23 32 o 171.046 44.136  46.447    18.347  46.447    18.347  0.0000    0.0000  171.046 44.136  ?       ?       0.000000       44.13609 
1 1 1 3   -22 0  o 136.963 18.710  23.322    6.0252  30.116    8.6219  16.838    8.4234  154.765 23.840  114.289 30.112  40.47591       38.40692 
1 1 1 3   -22 1  o 76.787  20.643  7.4587    3.9091  3.6896    5.8531  10.494    5.2522  66.741  25.716  90.774  23.711  -24.03340      34.97896 
1 1 1 3   -22 2  o 405.301 33.436  206.115   32.426  0.0000    0.0000  206.115   32.426  ?       ?       405.301 33.436  0.000000       33.43614 
1 1 1 3   -22 3  o 529.945 28.115  347.457   35.842  349.410   50.473  345.470   50.908  524.916 40.132  521.545 40.754  3.370911       57.19690 
1 1 1 3   -22 4  o 330.155 20.369  133.525   16.156  135.682   22.720  131.319   22.979  330.464 28.764  324.788 29.632  5.676483       41.29697 
1 1 1 3   -22 5  f 391.095 25.724  188.523   24.153  209.830   29.699  146.895   41.510  411.159 30.128  333.686 53.321  77.47260       61.24441 
1 1 1 3   -22 6  o 392.831 32.203  192.198   30.273  192.198   30.273  0.0000    0.0000  392.831 32.203  ?       ?       0.000000       32.20306 
1 1 1 3   -22 7  o 240.650 14.474  70.507    8.3703  77.286    12.894  65.568    11.004  250.762 21.505  231.138 19.914  19.62405       29.30961 
1 1 1 3   -22 8  o 247.478 17.672  74.841    10.489  86.361    16.186  66.501    13.772  264.253 25.696  231.740 25.013  32.51358       35.85936 
1 1 1 3   -22 9  f 291.330 25.817  104.807   17.970  0.0000    0.0000  104.807   17.970  ?       ?       291.330 25.817  0.000000       25.81700 
1 1 1 3   -22 10 o 253.190 15.856  78.133    9.6433  81.551    13.877  74.940    13.410  257.456 22.554  246.672 22.775  10.78403       32.05291 
1 1 1 3   -22 11 o 440.004 19.932  236.347   21.118  236.065   29.532  236.642   30.210  437.335 28.120  437.654 28.751  -0.3187561     40.21574 
1 1 1 3   -22 12 o 407.410 26.879  204.662   26.290  204.662   26.290  0.0000    0.0000  407.410 26.879  ?       ?       0.000000       26.87906 
1 1 1 3   -22 13 f 294.171 19.602  105.904   13.842  115.063   17.283  89.521    23.115  305.773 23.595  265.572 37.061  40.20081       43.93427 
1 1 1 3   -22 14 o 144.404 25.205  26.289    8.4675  18.064    9.9155  48.442    16.273  118.904 33.250  194.285 36.021  -75.38071      49.02103 
1 1 1 3   -22 15 o 769.432 60.063  787.624   110.689 0.0000    0.0000  787.624   110.689 ?       ?       769.432 60.063  0.000000       60.06284 
1 1 1 3   -22 16 o 286.953 18.432  100.762   12.702  94.910    15.056  115.208   23.656  277.487 22.672  302.676 32.901  -25.18835      39.95631 
1 1 1 3   -22 17 f 431.932 18.857  228.065   19.616  227.255   25.537  229.232   30.638  429.230 24.748  429.074 29.761  0.1561890      38.70625 
1 1 1 3   -22 18 o 188.426 19.877  43.869    8.9061  49.483    11.735  36.245    13.677  198.999 24.975  167.116 35.021  31.88263       43.01469 
1 1 1 3   -22 19 o 76.012  32.768  -0.4110   10.928  -0.4110   10.928  0.0000    0.0000  76.012  32.768  ?       ?       0.000000       32.76836 
1 1 1 3   -22 20 o 444.061 20.467  242.332   21.883  280.791   29.364  194.294   32.818  475.705 25.663  390.706 35.168  84.99911       43.53608 
1 1 1 3   -22 21 o 382.995 19.611  180.378   18.072  194.337   22.928  157.475   29.368  395.746 24.112  350.701 35.160  45.04514       42.63340 
1 1 1 3   -22 22 o 109.348 39.708  13.525    13.535  0.0000    0.0000  13.525    13.535  ?       ?       109.348 39.708  0.000000       39.70782 
1 1 1 3   -22 23 o 77.923  33.045  1.3698    10.787  9.1521    14.940  -7.1057   15.591  102.705 40.642  80.742  36.688  21.96346       54.75164 
1 1 1 3   -22 24 o 320.068 22.531  127.826   17.299  130.486   22.258  123.769   27.490  319.964 29.134  306.035 38.025  13.92947       47.90283 
1 1 1 3   -22 25 o 226.085 37.810  68.534    19.909  68.534    19.909  0.0000    0.0000  226.085 37.810  ?       ?       0.000000       37.80960 
1 1 1 3   -22 26 f 220.555 26.094  62.219    13.625  56.888    17.599  70.197    21.528  205.270 36.867  225.890 40.984  -20.61942      55.12595 
1 1 1 3   -22 27 o 106.728 34.292  14.979    10.021  -1.0713   14.780  28.632    13.632  84.407  37.210  143.332 38.556  -58.92551      53.58331 
1 1 1 3   -22 28 o 168.697 45.920  42.140    19.200  0.0000    0.0000  42.140    19.200  ?       ?       168.697 45.920  0.000000       45.92045 
1 1 1 3   -22 29 o 169.717 27.064  37.990    10.717  33.974    12.805  47.378    19.580  156.180 34.847  177.584 45.476  -21.40353      57.29182 
1 1 1 3   -22 30 o 190.338 22.896  46.800    10.310  43.333    13.107  52.427    16.698  177.996 31.661  192.009 37.367  -14.01373      48.97669 
1 1 1 3   -22 31 o 89.928  36.407  7.6896    12.272  7.6896    12.272  0.0000    0.0000  89.928  36.407  ?       ?       0.000000       36.40653 
1 1 1 3   -22 32 o 301.294 21.159  116.706   15.293  145.954   21.407  86.217    21.856  330.893 27.032  242.523 38.623  88.37038       47.14296 
1 1 1 3   -22 33 o 158.429 27.842  34.350    10.261  34.394    14.679  34.308    14.349  149.550 39.913  149.941 39.203  -0.3912506     55.94585 
1 1 1 3   -21 0  o 272.364 18.369  90.769    12.008  98.869    16.980  82.665    16.984  282.707 25.141  257.607 27.745  25.09991       37.44128 
1 1 1 3   -21 1  o 525.808 40.680  349.467   51.239  0.0000    0.0000  349.467   51.239  ?       ?       525.808 40.680  0.000000       40.67990 
1 1 1 3   -21 2  o 487.762 23.141  291.415   27.172  288.946   34.594  295.393   43.903  483.397 29.787  485.323 37.767  -1.926636      48.10040 
1 1 1 3   -21 3  o 481.671 25.792  284.914   29.884  290.847   42.121  278.900   42.405  482.649 36.417  472.103 37.513  10.54626       52.28209 
1 1 1 3   -21 4  o 360.208 16.698  157.861   14.481  175.548   20.723  140.982   20.245  378.656 22.774  338.692 24.933  39.96420       33.76881 
1 1 1 3   -21 5  o 979.288 74.471  1289.49   174.747 1289.49   174.747 0.0000    0.0000  979.288 74.471  ?       ?       0.000000       74.47118 
1 1 1 3   -21 6  f 311.189 15.767  117.747   11.807  113.379   16.762  122.050   16.634  304.096 23.002  315.782 21.955  -11.68646      31.79786 
1 1 1 3   -21 7  o 444.101 21.781  240.745   23.282  237.109   29.402  246.858   38.121  439.177 27.875  445.608 35.734  -6.430756      45.32021 
1 1 1 3   -21 8  o 624.448 31.256  480.310   46.970  0.0000    0.0000  480.310   46.970  ?       ?       624.448 31.256  0.000000       31.25564 
1 1 1 3   -21 9  o 249.218 14.859  75.542    8.8997  87.213    11.480  57.962    14.089  267.421 17.884  215.932 27.661  51.48871       32.93885 
1 1 1 3   -21 10 o 662.038 26.648  536.841   42.504  577.278   59.730  495.359   60.497  682.347 36.390  630.214 39.968  52.13361       54.05229 
1 1 1 3   -21 11 o 601.402 35.906  448.602   51.895  448.602   51.895  0.0000    0.0000  601.402 35.906  ?       ?       0.000000       35.90590 
1 1 1 3   -21 12 o 632.700 25.524  490.013   38.908  462.384   67.855  503.547   47.490  604.748 46.841  639.361 30.857  -34.61328      56.09119 
1 1 1 3   -21 13 o 65.603  25.655  3.1781    5.8917  13.545    7.8935  -9.8625   8.8531  103.822 29.883  54.573  25.751  49.24937       39.44755 
1 1 1 3   -21 14 o 597.566 43.410  449.893   62.199  0.0000    0.0000  449.893   62.199  ?       ?       597.566 43.410  0.000000       43.40968 
1 1 1 3   -21 15 f 593.699 24.950  432.005   35.682  406.312   49.933  458.816   51.007  570.884 36.420  607.539 34.923  -36.65454      50.45787 
1 1 1 3   -21 16 o 218.725 18.212  58.588    9.5300  65.400    12.282  48.283    15.107  230.380 22.364  194.975 33.287  35.40486       40.10195 
1 1 1 3   -21 17 o 369.673 18.999  166.889   16.899  161.065   23.335  173.311   24.505  361.037 26.967  374.476 27.293  -13.43933      38.36824 
1 1 1 3   -21 18 o 386.041 26.775  184.255   24.799  184.255   24.799  0.0000    0.0000  386.041 26.775  ?       ?       0.000000       26.77495 
1 1 1 3   -21 19 o 544.656 22.110  363.905   29.012  405.247   39.557  315.775   42.681  571.704 28.752  500.969 35.519  70.73520       45.69781 
1 1 1 3   -21 20 o 426.718 22.404  223.998   22.999  215.017   31.500  234.252   33.659  414.172 31.745  432.010 32.511  -17.83865      45.43903 
1 1 1 3   -21 21 o 110.674 38.561  14.309    12.642  0.0000    0.0000  14.309    12.642  ?       ?       110.674 38.561  0.000000       38.56110 
1 1 1 3   -21 22 f 357.522 21.892  157.812   18.806  159.790   29.047  156.384   24.675  354.098 34.412  352.859 29.227  1.238525       45.14842 
1 1 1 3   -21 23 o 138.119 33.814  25.119    11.183  -0.7028   14.849  58.956    16.998  87.139  37.880  213.212 34.177  -126.0727      51.01892 
1 1 1 3   -21 24 o 75.505  33.750  -3.9321   12.588  -3.9321   12.588  0.0000    0.0000  75.505  33.750  ?       ?       0.000000       33.74977 
1 1 1 3   -21 25 o 141.071 32.362  26.367    10.787  32.895    13.780  16.035    17.336  156.213 37.094  118.882 44.619  37.33054       58.02405 
1 1 1 3   -21 26 o 191.920 22.633  46.463    10.285  31.006    14.412  62.504    14.683  150.353 39.280  220.569 28.218  -70.21577      48.36537 
1 1 1 3   -21 27 o 286.437 35.615  109.063   24.098  0.0000    0.0000  109.063   24.098  ?       ?       286.437 35.615  0.000000       35.61494 
1 1 1 3   -21 28 f 362.122 19.074  163.279   16.616  144.847   22.791  184.193   24.277  334.806 28.466  379.255 26.685  -44.44949      39.01807 
1 1 1 3   -21 29 o 198.012 25.820  50.851    12.050  46.593    15.203  58.045    19.761  184.005 35.510  201.261 42.027  -17.25566      55.02012 
1 1 1 3   -21 30 o 235.157 23.280  71.029    13.043  81.057    19.646  63.125    17.442  243.233 34.417  213.852 34.992  29.38107       49.08114 
1 1 1 3   -21 31 o 171.473 38.247  42.563    15.430  43.830    15.809  17.084    70.909  173.750 38.682  146.132 70.048  27.61769       80.01881 
1 1 1 3   -21 32 o 207.144 26.494  57.026    12.947  54.484    16.914  60.624    20.119  194.037 37.463  199.765 42.991  -5.727631      57.02324 
1 1 1 3   -21 33 o 113.940 38.782  19.172    12.762  0.0000    0.0000  19.172    12.762  ?       ?       113.940 38.782  0.000000       38.78229 
1 1 1 3   -21 34 o 295.100 21.330  112.666   15.094  123.903   21.119  100.933   21.580  300.715 29.467  265.673 34.456  35.04147       45.33806 
1 1 1 3   -20 0  o 629.674 70.762  533.472   105.711 0.0000    0.0000  533.472   105.711 ?       ?       629.674 70.762  0.000000       70.76170 
1 1 1 3   -20 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -20 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -20 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -20 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -20 5  o 694.061 23.783  587.477   39.793  575.099   56.097  600.015   56.456  683.031 34.127  697.922 33.605  -14.89075      47.89486 
1 1 1 3   -20 6  o 548.052 25.226  366.974   33.288  362.707   52.865  369.777   42.849  539.637 40.882  547.981 32.535  -8.343872      52.24806 
1 1 1 3   -20 7  o 173.652 23.207  37.340    9.4858  0.0000    0.0000  37.340    9.4858  ?       ?       173.652 23.207  0.000000       23.20682 
1 1 1 3   -20 8  o 406.517 22.978  201.745   22.459  202.470   31.409  200.986   32.127  405.032 32.390  403.287 33.293  1.745087       46.44986 
1 1 1 3   -20 9  o 749.987 37.807  695.701   68.234  688.283   96.082  703.249   96.917  736.609 54.413  744.698 54.279  -8.089539      76.85677 
1 1 1 3   -20 10 o 169.887 22.515  35.713    9.0073  35.713    9.0073  0.0000    0.0000  169.887 22.515  ?       ?       0.000000       22.51500 
1 1 1 3   -20 11 o 556.926 21.190  377.616   28.440  374.779   37.097  381.659   44.293  553.118 27.870  556.525 33.116  -3.407043      43.28285 
1 1 1 3   -20 12 o 426.007 18.599  220.714   19.083  178.779   26.115  268.761   27.953  381.293 28.578  468.884 24.782  -87.59119      37.82629 
1 1 1 3   -20 13 o 340.504 23.099  141.837   18.876  160.940   34.833  133.894   22.460  357.988 41.045  329.635 28.502  28.35391       49.97078 
1 1 1 3   -20 14 o 870.632 51.057  959.271   106.845 965.798   184.383 955.972   131.100 830.580 93.579  858.247 63.727  -27.66663      113.2167 
1 1 1 3   -20 15 o 558.107 29.636  383.034   39.788  382.725   55.523  383.361   57.045  552.865 41.911  552.767 43.086  0.9820557E-01  60.10725 
1 1 1 3   -20 16 o 297.482 18.880  107.984   13.489  116.060   16.988  94.200    22.193  307.665 23.038  274.281 34.260  33.38376       41.28571 
1 1 1 3   -20 17 o 97.917  34.373  10.573    10.056  10.573    10.056  0.0000    0.0000  97.917  34.373  ?       ?       0.000000       34.37326 
1 1 1 3   -20 18 o 203.380 20.560  50.909    9.9567  63.339    13.589  36.498    14.631  226.071 25.332  168.181 37.037  57.88954       44.87208 
1 1 1 3   -20 19 f 184.219 25.177  42.347    10.905  42.388    14.835  42.300    16.084  181.763 35.078  180.794 38.054  0.9685059      51.75545 
1 1 1 3   -20 20 o 600.793 37.598  454.549   54.261  0.0000    0.0000  454.549   54.261  ?       ?       600.793 37.598  0.000000       37.59790 
1 1 1 3   -20 21 o 275.199 20.104  93.052    13.265  102.970   18.320  82.121    19.233  287.722 26.678  254.991 31.940  32.73055       41.61577 
1 1 1 3   -20 22 o 101.699 34.615  12.209    10.167  19.885    13.137  0.7477    16.053  125.016 39.157  93.205  39.941  31.81113       55.93342 
1 1 1 3   -20 23 o 569.498 31.187  407.496   42.715  407.496   42.715  0.0000    0.0000  569.498 31.187  ?       ?       0.000000       31.18665 
1 1 1 3   -20 24 o 513.734 32.215  334.440   39.754  323.781   50.566  351.690   64.325  496.832 42.567  506.780 53.376  -9.947479      68.27113 
1 1 1 3   -20 25 o 245.977 23.725  75.771    13.915  65.880    18.321  89.254    21.391  224.552 34.929  262.145 34.647  -37.59239      49.19790 
1 1 1 3   -20 26 o 196.903 26.793  49.514    12.407  26.710    19.593  64.777    16.030  141.196 48.054  224.015 30.425  -82.81900      56.87550 
1 1 1 3   -20 27 o 220.526 30.097  63.054    15.606  69.592    23.173  57.627    21.111  223.425 44.525  202.938 44.333  20.48734       62.83191 
1 1 1 3   -20 28 o 125.965 30.221  21.172    9.0725  17.518    11.362  27.601    15.071  114.762 36.477  140.536 41.533  -25.77337      55.27726 
1 1 1 3   -20 29 o 114.767 30.905  17.751    8.7524  18.754    10.845  15.878    14.824  117.356 35.364  112.846 41.465  4.510536       54.49719 
1 1 1 3   -20 30 o 156.695 38.179  34.859    14.308  34.859    14.308  0.0000    0.0000  156.695 38.179  ?       ?       0.000000       38.17854 
1 1 1 3   -20 31 o 126.659 31.962  22.277    9.7720  1.1936    15.175  37.213    12.773  86.471  37.926  163.684 33.452  -77.21321      50.57090 
1 1 1 3   -20 32 o 109.816 36.949  16.902    11.582  3.1788    18.331  26.021    14.943  94.594  41.580  131.563 41.835  -36.96841      58.98304 
1 1 1 3   -20 33 o 136.607 38.813  28.124    13.400  34.997    23.770  24.922    16.224  142.429 52.477  126.834 43.710  15.59579       68.29665 
1 1 1 3   -20 34 o 107.797 35.327  16.855    10.605  23.312    14.811  10.061    15.192  122.528 41.778  96.945  40.020  25.58265       57.85334 
1 1 1 3   -19 0  o 321.304 22.672  126.302   17.474  126.040   30.449  126.431   21.337  316.347 40.820  320.387 27.862  -4.040100      49.42213 
1 1 1 3   -19 1  o 461.599 24.859  260.461   27.601  278.683   39.026  242.226   39.040  474.905 34.269  441.746 36.945  33.15921       50.39108 
1 1 1 3   -19 2  o 469.043 19.844  267.626   22.420  259.936   31.637  275.385   31.778  460.334 28.608  474.049 27.890  -13.71509      39.95346 
1 1 1 3   -19 3  o 280.565 17.331  95.798    11.682  95.798    11.682  0.0000    0.0000  280.565 17.331  ?       ?       0.000000       17.33120 
1 1 1 3   -19 4  o 467.318 25.104  266.732   28.218  260.791   39.670  272.818   40.148  459.228 36.071  469.883 35.657  -10.65515      50.71992 
1 1 1 3   -19 5  o 184.689 18.313  41.768    8.0579  36.187    11.061  48.079    11.762  170.072 27.907  197.126 25.298  -27.05461      37.66648 
1 1 1 3   -19 6  o 488.566 29.536  292.625   34.676  0.0000    0.0000  292.625   34.676  ?       ?       488.566 29.536  0.000000       29.53628 
1 1 1 3   -19 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -19 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -19 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -19 10 f 670.347 40.620  556.742   65.430  580.393   79.551  507.283   115.037 680.703 48.729  618.472 78.833  62.23096       92.67776 
1 1 1 3   -19 11 o 289.298 15.013  101.619   10.450  94.772    14.572  108.867   14.994  278.424 21.854  298.674 20.927  -20.24997      30.25742 
1 1 1 3   -19 12 o 203.334 13.726  50.269    6.6985  28.990    8.7232  80.849    10.457  152.441 24.535  257.722 16.900  -105.2818      29.79218 
1 1 1 3   -19 13 o 314.453 26.333  121.400   19.808  0.0000    0.0000  121.400   19.808  ?       ?       314.453 26.333  0.000000       26.33328 
1 1 1 3   -19 14 o 649.707 30.123  517.686   47.120  505.891   60.053  536.581   76.008  638.813 39.126  653.435 48.527  -14.62219      62.33605 
1 1 1 3   -19 15 o 621.776 28.060  473.477   42.012  476.410   53.353  468.690   68.160  620.949 35.740  611.027 46.555  9.921570       58.69229 
1 1 1 3   -19 16 o 258.229 22.528  81.781    13.904  81.781    13.904  0.0000    0.0000  258.229 22.528  ?       ?       0.000000       22.52750 
1 1 1 3   -19 17 o 209.140 19.331  53.596    9.6500  60.636    13.463  46.156    13.840  221.395 25.662  191.595 30.977  29.80052       40.22541 
1 1 1 3   -19 18 o 553.098 26.175  374.971   34.852  357.359   44.237  403.791   56.590  537.004 34.301  567.585 41.586  -30.58118      53.90725 
1 1 1 3   -19 19 o 388.661 26.554  185.893   24.766  0.0000    0.0000  185.893   24.766  ?       ?       388.661 26.554  0.000000       26.55367 
1 1 1 3   -19 20 o 437.099 19.618  233.191   20.650  216.167   28.721  251.409   29.710  418.201 28.619  451.576 27.380  -33.37558      39.60743 
1 1 1 3   -19 21 o 320.919 20.613  126.243   15.886  120.210   20.194  136.040   25.733  311.385 27.132  329.482 32.785  -18.09698      42.55645 
1 1 1 3   -19 22 o 601.260 27.182  447.115   39.355  413.971   53.718  485.516   57.820  571.162 39.194  618.961 38.890  -47.79828      55.21402 
1 1 1 3   -19 23 o 293.371 34.570  109.474   24.015  109.474   24.015  0.0000    0.0000  293.371 34.570  ?       ?       0.000000       34.57013 
1 1 1 3   -19 24 o 316.365 21.819  123.629   16.563  122.863   20.334  125.141   28.553  313.451 27.137  310.884 38.892  2.567139       47.42346 
1 1 1 3   -19 25 o 308.722 17.586  117.024   13.053  102.924   17.024  137.143   20.335  287.041 24.810  331.265 25.625  -44.22403      35.66755 
1 1 1 3   -19 26 o 229.477 38.153  69.817    20.395  0.0000    0.0000  69.817    20.395  ?       ?       229.477 38.153  0.000000       38.15334 
1 1 1 3   -19 27 o 184.296 23.635  42.985    10.274  29.829    13.770  59.504    15.431  148.098 38.248  214.258 30.708  -66.16058      49.04983 
1 1 1 3   -19 28 o 103.398 33.243  13.773    9.4160  3.9423    12.515  26.596    14.294  86.716  36.107  138.911 40.283  -52.19408      54.09665 
1 1 1 3   -19 29 f 262.362 28.625  89.147    17.837  89.147    17.837  0.0000    0.0000  262.362 28.625  ?       ?       0.000000       28.62455 
1 1 1 3   -19 30 o 299.377 20.916  112.834   15.022  119.551   17.884  96.737    27.686  305.956 24.413  257.934 46.155  48.02173       52.21426 
1 1 1 3   -19 31 o 154.818 29.102  32.199    10.478  28.753    13.859  36.799    16.009  141.044 39.262  158.382 41.409  -17.33841      57.06271 
1 1 1 3   -19 32 o 143.207 36.686  29.599    12.739  0.0000    0.0000  29.599    12.739  ?       ?       143.207 36.686  0.000000       36.68594 
1 1 1 3   -19 33 o 104.990 33.945  15.427    9.8087  19.666    13.056  9.9338    14.862  116.241 39.229  97.776  39.886  18.46424       55.94471 
1 1 1 3   -19 34 o 199.301 25.933  53.223    12.182  43.736    15.497  68.567    19.709  170.534 38.550  213.655 39.669  -43.12061      55.31450 
1 1 1 3   -18 0  o 433.251 23.533  229.039   24.522  221.802   34.671  236.283   34.689  423.815 34.175  437.822 33.062  -14.00650      47.55031 
1 1 1 3   -18 1  o 402.436 22.385  197.440   21.663  210.846   30.661  184.079   30.610  414.120 30.890  386.243 33.147  27.87671       45.30921 
1 1 1 3   -18 2  o 836.221 47.220  871.715   94.942  871.715   94.942  0.0000    0.0000  836.221 47.220  ?       ?       0.000000       47.22006 
1 1 1 3   -18 3  o 446.760 24.243  243.466   26.050  235.192   36.681  251.884   37.001  436.594 35.096  452.167 34.147  -15.57355      48.96662 
1 1 1 3   -18 4  o 824.543 32.588  832.987   64.744  801.454   91.486  864.623   91.637  802.161 47.452  834.205 45.675  -32.04382      65.86307 
1 1 1 3   -18 5  o 826.455 60.115  865.472   119.126 0.0000    0.0000  865.472   119.126 ?       ?       826.455 60.115  0.000000       60.11547 
1 1 1 3   -18 6  o 477.073 19.910  276.551   22.882  273.296   31.997  279.958   32.735  472.704 28.165  478.382 28.473  -5.677856      40.04961 
1 1 1 3   -18 7  o 531.775 24.547  344.578   31.429  360.399   50.326  334.461   40.242  540.140 38.852  522.164 32.077  17.97522       50.38279 
1 1 1 3   -18 8  o 172.709 18.795  36.583    7.7107  39.321    10.550  33.444    11.297  178.066 25.249  163.101 29.787  14.96532       39.04818 
1 1 1 3   -18 9  o 291.788 21.579  103.916   15.094  103.916   15.094  0.0000    0.0000  291.788 21.579  ?       ?       0.000000       21.57898 
1 1 1 3   -18 10 o 200.998 15.727  49.214    7.5710  54.804    10.438  43.009    10.998  211.517 20.706  186.398 25.075  25.11920       32.51856 
1 1 1 3   -18 11 o 350.835 42.534  154.041   35.292  0.0000    0.0000  154.041   35.292  ?       ?       350.835 42.534  0.000000       42.53421 
1 1 1 3   -18 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -18 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -18 14 o 759.511 30.880  706.686   56.505  697.136   79.720  716.328   80.102  748.590 44.309  759.063 43.898  -10.47241      62.37183 
1 1 1 3   -18 15 o 403.742 22.259  198.768   21.613  198.768   21.613  0.0000    0.0000  403.742 22.259  ?       ?       0.000000       22.25902 
1 1 1 3   -18 16 o 203.501 15.013  50.431    7.3240  75.827    11.415  32.659    9.5488  249.223 19.117  161.833 25.265  87.39018       31.68276 
1 1 1 3   -18 17 o 527.582 22.652  339.368   28.785  359.246   40.803  319.674   40.614  540.400 31.410  509.093 33.226  31.30716       45.72231 
1 1 1 3   -18 18 o 716.803 42.288  641.260   72.856  0.0000    0.0000  641.260   72.856  ?       ?       716.803 42.288  0.000000       42.28848 
1 1 1 3   -18 19 o 291.668 20.545  103.996   14.375  136.690   32.997  96.338    15.970  328.554 42.601  280.045 23.847  48.50897       48.82127 
1 1 1 3   -18 20 o 328.313 21.143  131.836   16.669  135.539   24.137  128.460   23.048  330.597 30.588  321.941 29.999  8.655945       42.84361 
1 1 1 3   -18 21 o 179.965 22.266  40.125    9.4682  43.995    12.686  35.257    14.226  187.015 29.038  165.287 36.616  21.72792       46.73296 
1 1 1 3   -18 22 o 563.253 29.882  393.116   40.488  393.116   40.488  0.0000    0.0000  563.253 29.882  ?       ?       0.000000       29.88153 
1 1 1 3   -18 23 o 298.501 16.904  108.843   12.132  101.456   16.990  116.530   17.331  286.188 24.835  307.231 23.545  -21.04379      34.22199 
1 1 1 3   -18 24 o 272.641 21.198  91.673    13.844  97.838    17.470  81.265    22.696  280.215 26.125  250.438 38.792  29.77699       46.76838 
1 1 1 3   -18 25 o 247.135 29.997  77.399    17.531  0.0000    0.0000  77.399    17.531  ?       ?       247.135 29.997  0.000000       29.99663 
1 1 1 3   -18 26 o 384.240 19.962  182.046   18.454  180.283   21.713  186.633   35.021  380.722 23.741  378.307 38.899  2.415680       45.57154 
1 1 1 3   -18 27 o 97.439  31.866  11.837    8.6306  10.547    10.764  14.159    14.441  97.201  35.395  111.319 40.923  -14.11867      54.10572 
1 1 1 3   -18 28 o 236.648 30.033  72.363    16.773  72.363    16.773  0.0000    0.0000  236.648 30.033  ?       ?       0.000000       30.03315 
1 1 1 3   -18 29 o 121.510 34.351  19.926    10.523  25.795    15.005  14.244    14.762  136.356 41.704  110.463 41.232  25.89285       58.64555 
1 1 1 3   -18 30 o 229.717 19.828  66.204    10.889  47.980    15.587  83.575    15.218  187.411 35.754  255.591 24.981  -68.17998      43.61707 
1 1 1 3   -18 31 o 120.473 41.005  20.122    14.267  0.0000    0.0000  20.122    14.267  ?       ?       120.473 41.005  0.000000       41.00490 
1 1 1 3   -18 32 o 131.498 33.069  24.222    10.486  25.951    14.529  22.343    15.150  132.621 41.124  124.096 42.255  8.524773       58.96292 
1 1 1 3   -18 33 o 160.775 25.898  34.415    9.7109  42.614    14.935  28.410    12.782  171.509 37.146  139.266 37.279  32.24271       52.62659 
1 1 1 3   -18 34 o 142.956 40.228  31.447    14.466  31.447    14.466  0.0000    0.0000  142.956 40.228  ?       ?       0.000000       40.22802 
1 1 1 3   -18 35 f 96.971  33.791  13.040    9.7075  23.036    12.056  -5.3916   16.371  123.340 37.313  78.912  36.493  44.42851       52.19201 
1 1 1 3   -17 0  f 312.593 18.986  118.924   14.260  120.870   20.236  117.003   20.099  313.863 26.967  308.713 27.247  5.150421       38.33555 
1 1 1 3   -17 1  o 412.523 32.241  209.242   31.855  209.242   31.855  0.0000    0.0000  412.523 32.241  ?       ?       0.000000       32.24095 
1 1 1 3   -17 2  o 351.730 17.196  150.209   14.558  145.260   23.531  153.278   18.531  344.103 28.582  354.705 21.744  -10.60193      35.91316 
1 1 1 3   -17 3  o 276.757 18.140  93.195    12.054  93.613    16.886  92.761    17.212  276.304 25.605  274.924 26.250  1.380554       36.67019 
1 1 1 3   -17 4  o 854.030 48.665  905.903   99.923  0.0000    0.0000  905.903   99.923  ?       ?       854.030 48.665  0.000000       48.66471 
1 1 1 3   -17 5  o 389.836 15.824  184.242   14.862  184.838   22.965  183.813   19.495  389.292 24.560  388.766 20.848  0.5260620      32.21500 
1 1 1 3   -17 6  o 722.117 35.807  639.508   62.230  625.884   87.787  653.269   88.228  708.381 51.687  724.183 50.785  -15.80219      72.46185 
1 1 1 3   -17 7  o 1442.38 57.118  2601.36   198.506 2420.48   280.469 2782.93   280.993 1362.17 85.720  1468.42 79.559  -106.2480      116.9513 
1 1 1 3   -17 8  o 478.629 35.948  281.818   41.235  281.818   41.235  0.0000    0.0000  478.629 35.948  ?       ?       0.000000       35.94760 
1 1 1 3   -17 9  o 783.595 34.362  751.922   64.848  771.678   82.965  720.899   103.966 790.416 43.647  757.710 57.258  32.70563       71.99640 
1 1 1 3   -17 10 o 429.081 15.712  223.136   16.248  184.598   24.574  253.073   21.659  388.721 26.340  456.495 19.699  -67.77344      32.89161 
1 1 1 3   -17 11 o 826.322 46.434  846.479   92.261  0.0000    0.0000  846.479   92.261  ?       ?       826.322 46.434  0.000000       46.43435 
1 1 1 3   -17 12 o 753.162 33.110  694.681   60.056  682.167   76.678  714.541   96.595  742.726 42.945  755.404 53.308  -12.67767      68.45497 
1 1 1 3   -17 13 o 371.850 19.575  168.136   17.511  157.255   26.884  176.155   23.078  357.483 31.471  379.726 25.318  -22.24329      40.39094 
1 1 1 3   -17 14 o 536.007 31.159  352.196   40.147  352.196   40.147  0.0000    0.0000  536.007 31.159  ?       ?       0.000000       31.15854 
1 1 1 3   -17 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -17 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -17 17 f 980.772 42.805  1194.55   101.110 1189.57   158.399 1197.98   131.351 957.748 68.967  972.448 56.187  -14.70056      88.95753 
1 1 1 3   -17 18 o 292.232 21.698  104.404   15.199  0.0000    0.0000  104.404   15.199  ?       ?       292.232 21.698  0.000000       21.69793 
1 1 1 3   -17 19 o 559.171 29.872  384.143   40.180  377.332   55.830  391.462   57.871  549.345 42.425  559.239 43.198  -9.894287      60.54682 
1 1 1 3   -17 20 o 522.061 22.601  332.691   28.418  328.341   34.075  342.627   51.499  517.290 27.383  523.237 41.097  -5.947021      49.38434 
1 1 1 3   -17 21 o 407.452 27.595  204.407   26.984  204.407   26.984  0.0000    0.0000  407.452 27.595  ?       ?       0.000000       27.59471 
1 1 1 3   -17 22 o 148.382 24.172  27.605    8.3615  32.694    12.505  23.490    11.245  159.664 33.510  135.084 34.395  24.58072       48.02031 
1 1 1 3   -17 23 o 207.778 20.000  53.152    9.9086  53.458    12.250  52.573    16.853  207.264 24.984  202.478 35.784  4.786026       43.64271 
1 1 1 3   -17 24 o 429.142 25.988  227.875   26.798  0.0000    0.0000  227.875   26.798  ?       ?       429.142 25.988  0.000000       25.98752 
1 1 1 3   -17 25 o 250.914 22.539  78.005    13.508  78.705    19.133  77.310    19.074  248.632 32.665  246.297 32.899  2.335052       46.36093 
1 1 1 3   -17 26 o 333.912 19.698  137.286   15.809  142.230   18.535  124.086   30.287  338.777 22.794  307.030 41.956  31.74625       47.74830 
1 1 1 3   -17 27 o 263.386 24.994  87.096    15.703  87.096    15.703  0.0000    0.0000  263.386 24.994  ?       ?       0.000000       24.99434 
1 1 1 3   -17 28 o 260.493 21.172  84.600    13.200  93.474    21.074  78.870    16.934  267.943 33.294  248.153 28.800  19.78967       44.02173 
1 1 1 3   -17 29 o 189.611 26.330  46.161    11.728  54.228    15.341  34.817    18.193  202.876 32.413  156.615 45.455  46.25996       55.82770 
1 1 1 3   -17 30 o 265.962 27.979  91.394    17.697  0.0000    0.0000  91.394    17.697  ?       ?       265.962 27.979  0.000000       27.97932 
1 1 1 3   -17 31 o 116.299 31.826  18.423    9.1938  19.131    11.482  17.158    15.347  117.882 36.559  115.266 42.217  2.616264       55.84620 
1 1 1 3   -17 32 o 124.651 32.320  21.565    9.8066  27.541    12.549  12.191    15.716  138.836 36.836  104.788 41.615  34.04813       55.57618 
1 1 1 3   -17 33 o 85.109  35.573  5.1163    12.216  5.1163    12.216  0.0000    0.0000  85.109  35.573  ?       ?       0.000000       35.57309 
1 1 1 3   -17 34 o 108.196 33.449  16.652    9.6208  6.8317    12.718  29.788    14.709  88.329  36.555  139.189 41.005  -50.86047      54.93375 
1 1 1 3   -17 35 o 60.434  27.040  -1.6400   8.1017  1.3249    10.082  -7.0449   13.612  71.840  31.221  70.520  32.840  1.319870       45.31199 
1 1 1 3   -16 0  o 433.400 33.484  230.834   34.764  230.834   34.764  0.0000    0.0000  433.400 33.484  ?       ?       0.000000       33.48416 
1 1 1 3   -16 1  o 472.880 24.944  272.424   28.377  276.245   40.144  268.608   40.118  474.034 35.332  467.280 35.835  6.754639       50.32347 
1 1 1 3   -16 2  o 938.043 45.999  1087.18   103.854 1032.18   146.775 1142.31   146.967 901.844 67.912  951.278 64.372  -49.43402      93.57220 
1 1 1 3   -16 3  o 536.245 39.734  354.332   51.075  0.0000    0.0000  354.332   51.075  ?       ?       536.245 39.734  0.000000       39.73361 
1 1 1 3   -16 4  o 897.637 34.513  985.277   74.655  966.805   105.469 1003.82   105.686 883.139 49.667  900.339 48.804  -17.19989      69.63268 
1 1 1 3   -16 5  o 484.199 25.488  285.550   29.690  283.046   41.854  288.087   42.122  479.854 36.400  484.155 36.301  -4.300934      51.40757 
1 1 1 3   -16 6  o 681.274 23.088  563.773   37.919  568.357   53.527  559.154   53.726  681.943 32.606  676.284 33.006  5.658813       46.39570 
1 1 1 3   -16 7  o 314.525 27.201  121.146   20.452  121.146   20.452  0.0000    0.0000  314.525 27.201  ?       ?       0.000000       27.20067 
1 1 1 3   -16 8  o 612.037 24.278  455.463   35.802  467.506   50.337  443.132   50.933  618.000 33.867  601.279 35.241  16.72101       48.87666 
1 1 1 3   -16 9  o 311.584 15.925  117.787   11.940  85.908    18.924  138.870   15.390  263.919 30.247  338.064 18.932  -74.14453      35.68299 
1 1 1 3   -16 10 o 72.891  27.382  4.7618    6.5319  0.0000    0.0000  4.7618    6.5319  ?       ?       72.891  27.382  0.000000       27.38195 
1 1 1 3   -16 11 o 1100.72 54.117  1508.86   143.371 1508.95   202.302 1508.77   203.214 1083.24 77.876  1082.85 78.261  0.3922119      110.4062 
1 1 1 3   -16 12 o 868.636 28.917  919.631   60.556  913.212   85.472  926.100   85.808  861.351 41.222  867.474 41.089  -6.123047      58.20273 
1 1 1 3   -16 13 o 665.991 32.930  542.904   52.782  544.126   60.789  539.161   106.398 665.225 38.009  648.904 68.972  16.32056       78.75147 
1 1 1 3   -16 14 o 311.476 22.337  118.364   16.685  118.364   16.685  0.0000    0.0000  311.476 22.337  ?       ?       0.000000       22.33708 
1 1 1 3   -16 15 o 445.207 20.773  241.009   22.266  259.272   34.496  227.967   29.152  459.749 31.265  431.647 28.127  28.10208       42.05568 
1 1 1 3   -16 16 o 292.148 17.577  103.805   12.340  99.988    15.372  110.721   20.693  286.023 22.442  299.909 28.939  -13.88608      36.62082 
1 1 1 3   -16 17 o 678.309 40.420  569.691   65.891  0.0000    0.0000  569.691   65.891  ?       ?       678.309 40.420  0.000000       40.41977 
1 1 1 3   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -16 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -16 20 o 295.122 24.859  106.960   17.547  106.960   17.547  0.0000    0.0000  295.122 24.859  ?       ?       0.000000       24.85867 
1 1 1 3   -16 21 o 301.892 16.739  110.923   12.152  101.072   16.725  121.940   17.687  286.778 24.388  315.390 23.395  -28.61209      33.79475 
1 1 1 3   -16 22 o 429.425 20.375  225.027   21.063  234.001   35.605  220.196   26.124  433.722 34.282  423.438 25.676  10.28439       42.83085 
1 1 1 3   -16 23 o 351.957 35.778  155.617   29.979  0.0000    0.0000  155.617   29.979  ?       ?       351.957 35.778  0.000000       35.77808 
1 1 1 3   -16 24 o 275.399 17.128  92.675    11.331  81.518    16.451  102.746   15.630  255.851 27.042  288.784 22.599  -32.93361      35.24208 
1 1 1 3   -16 25 o 431.405 23.730  229.608   24.620  232.813   36.198  226.848   33.585  428.925 35.268  424.561 33.026  4.363495       48.31684 
1 1 1 3   -16 26 o 62.642  27.934  -3.0109   8.5697  1.9364    10.835  -11.2772  14.005  79.665  33.414  71.871  33.415  7.793953       47.25498 
1 1 1 3   -16 27 o 143.061 33.300  26.940    11.285  26.940    11.285  0.0000    0.0000  143.061 33.300  ?       ?       0.000000       33.30044 
1 1 1 3   -16 28 o 68.275  29.022  0.7479    8.3541  16.446    13.361  -9.3283   10.705  114.973 39.665  61.877  28.916  53.09579       49.08633 
1 1 1 3   -16 29 o 59.705  28.074  -9.8857   10.359  -9.4469   15.638  -10.2289  13.830  77.654  35.824  71.357  33.186  6.296150       48.83312 
1 1 1 3   -16 30 o 79.742  35.595  -3.0319   13.952  0.0000    0.0000  -3.0319   13.952  ?       ?       79.742  35.595  0.000000       35.59548 
1 1 1 3   -16 31 o 139.751 27.337  25.810    8.8926  21.915    11.376  31.930    14.259  125.886 35.760  150.308 38.973  -24.42170      52.89260 
1 1 1 3   -16 32 o 50.619  24.376  -11.9796  8.8158  -15.1549  10.791  -5.6090   15.286  55.157  26.662  78.853  36.021  -23.69557      44.81453 
1 1 1 3   -16 33 f 67.651  30.782  -4.1015   11.024  -4.1015   11.024  0.0000    0.0000  67.651  30.782  ?       ?       0.000000       30.78227 
1 1 1 3   -16 34 o 95.636  31.714  12.425    8.5375  16.663    10.003  1.0521    16.386  108.361 34.199  87.418  38.826  20.94344       51.73954 
1 1 1 3   -16 35 o 79.676  35.450  0.3591    13.722  0.0000    0.0000  0.3591    13.722  ?       ?       79.676  35.450  0.000000       35.44999 
1 1 1 3   -15 0  o 590.687 29.944  425.893   42.562  414.264   60.201  437.516   60.184  579.034 43.380  595.527 42.132  -16.49323      60.47209 
1 1 1 3   -15 1  o 1010.63 49.484  1264.67   120.370 1296.41   170.212 1232.92   170.245 1010.62 70.199  984.103 72.158  26.51587       100.6708 
1 1 1 3   -15 2  o 440.755 33.791  238.449   35.683  0.0000    0.0000  238.449   35.683  ?       ?       440.755 33.791  0.000000       33.79127 
1 1 1 3   -15 3  o 834.641 59.575  874.448   119.255 0.0000    0.0000  874.448   119.255 ?       ?       834.641 59.575  0.000000       59.57480 
1 1 1 3   -15 4  o 863.399 42.474  918.485   88.263  869.789   124.718 967.345   124.928 830.308 62.680  877.810 59.298  -47.50171      86.28436 
1 1 1 3   -15 5  o 690.432 27.629  580.924   45.961  586.813   64.903  575.000   65.096  690.684 39.082  683.500 39.619  7.184875       55.65132 
1 1 1 3   -15 6  o 361.054 29.412  159.826   25.416  159.826   25.416  0.0000    0.0000  361.054 29.412  ?       ?       0.000000       29.41196 
1 1 1 3   -15 7  o 198.458 12.375  47.805    5.8997  44.222    7.4210  53.960    9.7259  190.440 16.297  210.124 19.391  -19.68396      25.32995 
1 1 1 3   -15 8  o 833.538 34.239  850.553   68.755  612.060   109.328 1006.59   88.432  693.388 66.109  904.385 40.605  -210.9966      77.58315 
1 1 1 3   -15 9  o 175.345 21.998  37.879    9.1080  0.0000    0.0000  37.879    9.1080  ?       ?       175.345 21.998  0.000000       21.99828 
1 1 1 3   -15 10 o 421.597 16.718  215.513   16.982  226.533   22.358  200.487   26.107  431.642 21.523  405.164 26.842  26.47772       34.40519 
1 1 1 3   -15 11 o 435.195 23.522  230.569   24.621  218.052   34.530  243.516   35.118  421.167 34.255  445.530 32.880  -24.36285      47.48195 
1 1 1 3   -15 12 o 1166.43 41.608  1673.03   116.981 1615.07   178.941 1716.28   154.591 1130.59 65.843  1173.66 54.709  -43.06665      85.60599 
1 1 1 3   -15 13 o 371.749 24.714  168.566   22.054  168.566   22.054  0.0000    0.0000  371.749 24.714  ?       ?       0.000000       24.71364 
1 1 1 3   -15 14 o 199.970 14.503  48.628    6.9541  57.072    8.9927  36.065    10.968  216.415 17.357  170.048 27.667  46.36710       32.66079 
1 1 1 3   -15 15 o 490.165 20.424  291.834   24.117  301.953   28.969  268.987   43.529  497.995 24.167  466.680 38.991  31.31500       45.87304 
1 1 1 3   -15 16 o 958.234 54.204  1149.41   124.885 0.0000    0.0000  1149.41   124.885 ?       ?       958.234 54.204  0.000000       54.20439 
1 1 1 3   -15 17 o 869.643 38.156  931.270   79.914  958.830   102.114 887.715   128.370 877.225 48.404  834.147 64.239  43.07843       80.43343 
1 1 1 3   -15 18 o 417.131 19.680  211.607   19.763  208.771   26.951  214.906   29.066  412.930 27.186  418.590 28.940  -5.660278      39.70667 
1 1 1 3   -15 19 o 232.688 20.432  66.254    11.361  66.254    11.361  0.0000    0.0000  232.688 20.432  ?       ?       0.000000       20.43161 
1 1 1 3   -15 20 o 194.105 19.526  46.207    9.0260  38.509    12.432  54.787    13.125  174.894 30.555  210.289 26.436  -35.39546      40.40403 
1 1 1 3   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -15 22 o 404.603 31.600  202.560   30.623  0.0000    0.0000  202.560   30.623  ?       ?       404.603 31.600  0.000000       31.60030 
1 1 1 3   -15 23 o 189.788 28.011  45.127    12.449  20.308    19.575  61.984    16.132  134.396 47.884  222.290 30.894  -87.89404      56.98523 
1 1 1 3   -15 24 o 107.901 28.124  14.871    7.3995  21.415    11.007  9.4748    9.9949  128.961 34.628  94.628  34.156  34.33232       48.63832 
1 1 1 3   -15 25 o 134.496 30.742  23.333    9.7637  36.684    12.697  4.0117    15.274  169.000 32.296  96.365  39.986  72.63510       51.39963 
1 1 1 3   -15 26 o 110.815 36.227  15.158    11.155  15.158    11.155  0.0000    0.0000  110.815 36.227  ?       ?       0.000000       36.22741 
1 1 1 3   -15 27 o 307.002 19.031  115.992   14.036  119.405   16.798  108.096   25.549  310.308 22.577  288.523 37.570  21.78525       43.83165 
1 1 1 3   -15 28 o 406.953 22.782  205.946   22.294  204.733   35.324  206.749   28.741  396.182 37.373  403.667 29.699  -7.484894      47.73681 
1 1 1 3   -15 29 o 303.702 28.180  117.647   20.426  0.0000    0.0000  117.647   20.426  ?       ?       303.702 28.180  0.000000       28.17989 
1 1 1 3   -15 30 f 105.196 31.635  14.567    8.6844  9.1587    10.124  29.631    16.896  91.729  34.165  145.026 44.234  -53.29699      55.89188 
1 1 1 3   -15 31 o 59.721  26.538  -1.9520   7.6654  1.7863    11.158  -5.2929   10.548  78.421  33.445  65.561  29.939  12.86003       44.88753 
1 1 1 3   -15 32 o 66.352  30.368  -5.3533   10.933  -5.3533   10.933  0.0000    0.0000  66.352  30.368  ?       ?       0.000000       30.36799 
1 1 1 3   -15 33 o 70.557  29.506  2.6116    8.4115  3.3251    9.9951  0.8798    15.572  76.613  32.110  86.574  38.178  -9.960640      49.88640 
1 1 1 3   -15 34 o 71.287  30.821  1.1548    9.7223  -0.4476   12.716  3.4094    15.084  77.139  34.235  88.032  38.224  -10.89291      51.31350 
1 1 1 3   -15 35 o 221.174 47.521  79.940    24.618  0.0000    0.0000  79.940    24.618  ?       ?       221.174 47.521  0.000000       47.52050 
1 1 1 3   -15 36 o 220.514 29.237  67.188    15.182  66.006    20.159  68.738    23.076  205.499 42.050  202.495 47.949  3.003448       63.77566 
1 1 1 3   -14 0  o 345.861 12.896  144.841   10.749  153.488   15.232  136.263   15.172  355.567 17.801  334.848 18.843  20.71841       25.92186 
1 1 1 3   -14 1  o 955.304 46.950  1130.55   107.951 1127.86   152.657 1133.23   152.675 941.414 67.617  943.782 67.451  -2.367188      95.50793 
1 1 1 3   -14 2  o 611.761 35.014  459.589   51.497  0.0000    0.0000  459.589   51.497  ?       ?       611.761 35.014  0.000000       35.01388 
1 1 1 3   -14 3  o 664.932 29.648  540.486   47.474  516.041   60.659  579.130   76.267  646.718 39.033  682.181 46.588  -35.46320      60.77802 
1 1 1 3   -14 4  f 447.947 23.908  244.672   25.761  230.336   36.342  259.150   36.523  432.052 35.144  458.959 33.186  -26.90732      48.33689 
1 1 1 3   -14 5  o 810.502 58.384  832.538   113.478 832.538   113.478 0.0000    0.0000  810.502 58.384  ?       ?       0.000000       58.38432 
1 1 1 3   -14 6  o 599.662 24.012  438.143   34.693  430.095   48.897  446.301   49.231  591.240 34.405  602.446 33.987  -11.20660      48.36096 
1 1 1 3   -14 7  o 120.868 18.550  18.122    5.2403  11.228    6.9406  27.263    7.9920  95.243  28.195  148.022 23.119  -52.77921      36.46205 
1 1 1 3   -14 8  o 627.739 46.506  491.822   69.980  0.0000    0.0000  491.822   69.980  ?       ?       627.739 46.506  0.000000       46.50636 
1 1 1 3   -14 9  o 266.406 11.715  85.989    7.5162  81.737    10.398  90.641    10.877  259.217 16.704  273.041 16.579  -13.82349      23.53491 
1 1 1 3   -14 10 f 517.625 23.522  326.302   29.318  332.441   37.247  316.305   47.532  521.123 29.729  505.661 39.242  15.46198       49.23145 
1 1 1 3   -14 11 o 1015.18 39.725  1268.94   97.174  1264.11   137.233 1273.78   137.617 1003.01 56.906  1006.89 56.843  -3.882385      80.43288 
1 1 1 3   -14 12 o 810.011 45.969  813.060   89.526  813.060   89.526  0.0000    0.0000  810.011 45.969  ?       ?       0.000000       45.96887 
1 1 1 3   -14 13 o 792.254 33.063  767.698   63.099  1040.69   89.356  496.165   89.117  919.799 40.337  626.969 59.591  292.8300       71.95959 
1 1 1 3   -14 14 o 889.770 34.485  968.746   73.937  947.408   104.362 990.248   104.763 873.591 49.688  893.642 48.743  -20.05066      69.60435 
1 1 1 3   -14 15 o 564.714 32.238  390.267   43.770  0.0000    0.0000  390.267   43.770  ?       ?       564.714 32.238  0.000000       32.23845 
1 1 1 3   -14 16 o 1226.71 49.660  1867.15   146.768 1797.04   178.537 2013.31   257.757 1194.32 62.133  1240.39 86.619  -46.06616      106.5988 
1 1 1 3   -14 17 o 1053.48 41.161  1367.82   104.487 1347.62   147.192 1388.34   148.347 1034.41 59.187  1050.30 58.738  -15.88196      83.38639 
1 1 1 3   -14 18 o 184.252 17.903  41.528    7.8636  37.809    9.1379  52.143    15.438  175.081 22.111  204.083 32.416  -29.00189      39.23856 
1 1 1 3   -14 19 o 262.519 25.317  84.684    15.847  84.684    15.847  0.0000    0.0000  262.519 25.317  ?       ?       0.000000       25.31727 
1 1 1 3   -14 20 o 429.993 18.037  224.667   18.682  238.421   27.670  213.144   25.327  441.429 26.080  417.471 25.247  23.95801       36.29849 
1 1 1 3   -14 21 o 400.467 20.277  195.376   19.540  180.989   30.896  204.968   25.226  382.255 33.827  409.096 25.671  -26.84070      42.46480 
1 1 1 3   -14 22 o 905.773 53.534  1044.68   116.543 0.0000    0.0000  1044.68   116.543 ?       ?       905.773 53.534  0.000000       53.53392 
1 1 1 3   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -14 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -14 25 o 358.335 27.260  159.195   23.406  159.195   23.406  0.0000    0.0000  358.335 27.260  ?       ?       0.000000       27.26016 
1 1 1 3   -14 26 o 209.077 19.887  53.954    9.9172  56.579    13.304  50.672    14.877  212.391 26.523  199.122 32.034  13.26859       41.58899 
1 1 1 3   -14 27 o 138.955 30.421  25.062    9.9217  24.871    12.870  25.343    15.578  137.289 37.688  138.859 42.497  -1.570786      56.80136 
1 1 1 3   -14 28 o 91.985  38.265  4.0852    14.037  0.0000    0.0000  4.0852    14.037  ?       ?       91.985  38.265  0.000000       38.26532 
1 1 1 3   -14 29 o 113.823 29.349  17.045    8.1170  20.599    10.820  12.470    12.275  124.239 34.731  104.027 37.809  20.21245       51.34005 
1 1 1 3   -14 30 o 109.205 32.287  15.773    9.1060  29.739    11.600  -6.6569   14.700  148.886 33.126  77.746  35.441  71.14013       48.51190 
1 1 1 3   -14 31 o 254.235 32.308  85.545    19.383  85.545    19.383  0.0000    0.0000  254.235 32.308  ?       ?       0.000000       32.30774 
1 1 1 3   -14 32 o 192.719 20.656  47.106    9.4609  35.989    11.936  65.894    15.517  163.062 31.460  223.160 29.525  -60.09868      43.14476 
1 1 1 3   -14 33 o 240.237 22.428  74.116    12.858  62.555    19.004  83.875    17.461  208.428 39.205  250.500 29.433  -42.07202      49.02399 
1 1 1 3   -14 34 o 122.023 39.791  22.034    13.462  0.0000    0.0000  22.034    13.462  ?       ?       122.023 39.791  0.000000       39.79115 
1 1 1 3   -14 35 o 100.291 32.101  14.179    8.7873  16.523    10.591  9.0001    15.743  106.948 35.316  96.098  40.289  10.84959       53.57668 
1 1 1 3   -14 36 o 123.226 31.619  21.930    9.4524  19.873    11.434  26.371    16.801  115.026 36.596  127.109 44.443  -12.08295      57.57098 
1 1 1 3   -13 0  o 297.625 18.181  107.784   13.001  101.084   18.371  114.506   18.402  286.816 26.843  305.725 25.154  -18.90903      36.78706 
1 1 1 3   -13 1  o 496.422 28.895  302.022   34.480  0.0000    0.0000  302.022   34.480  ?       ?       496.422 28.895  0.000000       28.89488 
1 1 1 3   -13 2  o 550.135 22.326  368.755   29.590  367.779   41.806  369.736   41.888  546.807 31.806  548.272 31.782  -1.464783      44.96335 
1 1 1 3   -13 3  o 398.161 16.649  192.581   15.969  202.393   22.548  182.708   22.619  407.042 23.040  386.399 24.371  20.64322       33.53744 
1 1 1 3   -13 4  o 178.334 16.483  38.897    7.0165  38.897    7.0165  0.0000    0.0000  178.334 16.483  ?       ?       0.000000       16.48332 
1 1 1 3   -13 5  o 364.846 17.056  161.875   14.982  161.684   20.906  162.078   21.482  363.332 23.967  363.634 24.614  -0.3022766     34.35552 
1 1 1 3   -13 6  o 1224.50 51.863  1901.96   152.972 1373.94   216.016 2433.12   216.656 991.581 91.258  1365.21 65.929  -373.6255      112.5820 
1 1 1 3   -13 7  o 1395.96 70.657  2570.06   237.351 0.0000    0.0000  2570.06   237.351 ?       ?       1395.96 70.657  0.000000       70.65650 
1 1 1 3   -13 8  o 215.830 18.900  57.009    9.7490  0.0000    0.0000  57.009    9.7490  ?       ?       215.830 18.900  0.000000       18.90032 
1 1 1 3   -13 9  o 54.075  20.425  2.5611    3.6452  7.4688    4.9038  -3.4997   5.4496  78.156  23.829  47.352  21.583  30.80452       32.15072 
1 1 1 3   -13 10 o 439.822 18.634  235.202   19.741  239.731   23.730  225.024   35.573  443.373 22.241  426.349 34.864  17.02322       41.35409 
1 1 1 3   -13 11 o 753.263 54.933  718.396   99.213  718.396   99.213  0.0000    0.0000  753.263 54.933  ?       ?       0.000000       54.93325 
1 1 1 3   -13 12 o 496.518 19.294  299.513   23.084  326.370   32.465  272.054   32.828  516.988 26.096  471.239 28.995  45.74890       39.00921 
1 1 1 3   -13 13 o 780.930 30.564  745.614   57.512  724.037   80.912  767.647   81.764  764.344 44.034  787.487 43.172  -23.14240      61.66685 
1 1 1 3   -13 14 o 339.146 22.430  140.224   18.262  0.0000    0.0000  140.224   18.262  ?       ?       339.146 22.430  0.000000       22.43032 
1 1 1 3   -13 15 o 419.845 19.074  214.029   19.283  222.091   27.463  206.190   27.081  426.500 26.807  410.769 27.466  15.73123       38.37934 
1 1 1 3   -13 16 o 574.728 25.119  402.073   34.769  400.854   48.639  403.347   49.720  571.515 35.425  573.112 36.118  -1.596436      50.59124 
1 1 1 3   -13 17 o 1209.95 42.701  1804.02   124.539 1702.17   163.913 1943.10   191.547 1164.90 58.470  1240.05 64.201  -75.14636      86.83603 
1 1 1 3   -13 18 o 332.198 20.205  134.338   16.128  134.338   16.128  0.0000    0.0000  332.198 20.205  ?       ?       0.000000       20.20508 
1 1 1 3   -13 19 o 701.600 26.755  600.570   45.235  582.042   68.981  614.549   59.917  685.422 41.886  707.004 35.214  -21.58160      54.72150 
1 1 1 3   -13 20 o 185.637 16.449  42.083    7.2958  46.876    9.7886  36.093    10.943  195.328 21.092  169.881 27.631  25.44658       34.76086 
1 1 1 3   -13 21 f 272.315 23.291  90.912    15.165  0.0000    0.0000  90.912    15.165  ?       ?       272.315 23.291  0.000000       23.29074 
1 1 1 3   -13 22 o 505.085 20.549  310.686   25.005  329.186   32.054  281.924   39.967  518.664 25.678  477.092 34.941  41.57254       43.36211 
1 1 1 3   -13 23 o 445.197 20.123  241.609   21.572  245.180   30.148  237.861   30.881  446.430 28.115  439.341 29.281  7.088837       40.59351 
1 1 1 3   -13 24 o 437.080 39.344  240.333   41.073  240.333   41.073  0.0000    0.0000  437.080 39.344  ?       ?       0.000000       39.34407 
1 1 1 3   -13 25 o 329.174 39.146  137.887   30.501  137.887   30.501  0.0000    0.0000  329.174 39.146  ?       ?       0.000000       39.14602 
1 1 1 3   -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -13 27 o 88.669  36.249  4.4311    12.308  0.0000    0.0000  4.4311    12.308  ?       ?       88.669  36.249  0.000000       36.24860 
1 1 1 3   -13 28 o 258.461 19.281  82.489    11.944  78.986    14.260  90.726    21.866  251.422 23.775  264.649 35.087  -13.22749      42.38314 
1 1 1 3   -13 29 o 259.083 20.454  83.455    12.690  74.442    18.707  91.138    17.272  238.960 33.332  267.986 27.067  -29.02638      42.93810 
1 1 1 3   -13 30 o 110.162 33.499  15.997    9.7000  15.997    9.7000  0.0000    0.0000  110.162 33.499  ?       ?       0.000000       33.49928 
1 1 1 3   -13 31 o 159.436 26.509  33.089    9.8456  29.438    12.441  39.207    16.106  146.409 35.556  166.904 40.406  -20.49525      53.82300 
1 1 1 3   -13 32 o 107.646 32.059  15.679    8.9518  15.519    11.394  15.937    14.469  108.126 36.647  111.710 40.979  -3.584373      54.97536 
1 1 1 3   -13 33 o 234.836 38.744  78.590    21.201  0.0000    0.0000  78.590    21.201  ?       ?       234.836 38.744  0.000000       38.74402 
1 1 1 3   -13 34 o 281.390 21.756  101.761   14.665  104.859   21.585  99.105    19.986  275.137 33.164  269.238 31.331  5.898956       45.62350 
1 1 1 3   -13 35 o 195.203 23.082  50.066    10.667  53.628    14.824  46.241    15.362  194.699 32.695  176.738 37.183  17.96100       49.51350 
1 1 1 3   -13 36 o 114.435 36.872  19.694    11.579  19.694    11.579  0.0000    0.0000  114.435 36.872  ?       ?       0.000000       36.87181 
1 1 1 3   -12 0  o 342.961 18.093  143.212   14.928  0.0000    0.0000  143.212   14.928  ?       ?       342.961 18.093  0.000000       18.09292 
1 1 1 3   -12 1  o 542.777 21.966  359.543   28.724  352.731   40.594  366.375   40.650  534.501 31.599  544.991 31.024  -10.48950      44.28272 
1 1 1 3   -12 2  o 400.639 15.559  195.018   15.020  194.663   19.674  195.516   23.257  399.330 20.475  399.318 24.238  0.1193237E-01  31.72899 
1 1 1 3   -12 3  o 257.153 17.400  80.709    10.739  80.709    10.739  0.0000    0.0000  257.153 17.400  ?       ?       0.000000       17.40002 
1 1 1 3   -12 4  o 213.745 12.597  55.535    6.4714  56.208    7.0415  51.877    16.418  214.912 13.642  201.906 34.945  13.00560       37.51375 
1 1 1 3   -12 5  o 611.557 25.286  458.734   37.253  437.557   44.996  504.881   66.421  594.675 31.453  631.840 43.814  -37.16486      53.93493 
1 1 1 3   -12 6  f 451.589 18.422  248.466   20.042  201.356   26.096  316.215   31.294  404.272 26.890  507.437 25.628  -103.1652      37.14632 
1 1 1 3   -12 7  o 329.068 28.061  133.943   22.080  0.0000    0.0000  133.943   22.080  ?       ?       329.068 28.061  0.000000       28.06078 
1 1 1 3   -12 8  o 498.964 20.552  303.823   24.704  299.740   29.699  312.993   44.509  494.323 24.966  500.430 37.105  -6.106689      44.72213 
1 1 1 3   -12 9  o 444.048 16.953  239.804   18.141  235.260   23.763  246.150   28.086  438.569 22.519  447.637 26.102  -9.067841      34.47332 
1 1 1 3   -12 10 o 474.301 28.008  276.711   31.928  276.711   31.928  0.0000    0.0000  474.301 28.008  ?       ?       0.000000       28.00766 
1 1 1 3   -12 11 o 581.989 24.692  414.187   34.615  478.730   44.070  310.236   55.928  624.156 29.328  494.815 47.396  129.3412       55.73642 
1 1 1 3   -12 12 o 297.704 14.100  107.573   10.105  110.723   14.387  104.505   14.196  301.239 19.894  292.567 20.223  8.672302       28.36794 
1 1 1 3   -12 13 o 417.699 34.809  215.732   34.784  0.0000    0.0000  215.732   34.784  ?       ?       417.699 34.809  0.000000       34.80916 
1 1 1 3   -12 14 f 649.920 32.789  518.184   51.282  479.642   71.973  557.927   73.086  619.321 48.524  669.584 45.481  -50.26208      66.50655 
1 1 1 3   -12 15 o 450.168 19.735  246.187   21.396  238.837   37.612  249.704   26.015  440.208 35.697  452.714 23.887  -12.50574      42.95166 
1 1 1 3   -12 16 o 1169.53 39.283  1680.06   110.758 1661.11   156.385 1699.14   156.887 1152.45 56.378  1165.94 55.898  -13.48792      79.39204 
1 1 1 3   -12 17 o 643.223 31.783  505.886   49.202  505.886   49.202  0.0000    0.0000  643.223 31.783  ?       ?       0.000000       31.78280 
1 1 1 3   -12 18 o 572.338 23.961  398.611   33.036  410.507   39.684  371.759   59.622  579.891 28.433  546.945 45.566  32.94635       53.70925 
1 1 1 3   -12 19 f 1032.79 42.283  1317.76   105.204 1366.92   183.887 1293.84   128.271 1027.56 74.633  1017.15 52.412  10.41650       91.19853 
1 1 1 3   -12 20 o 737.332 40.234  672.647   71.349  0.0000    0.0000  672.647   71.349  ?       ?       737.332 40.234  0.000000       40.23406 
1 1 1 3   -12 21 o 111.350 25.111  15.701    6.5891  26.762    9.8812  6.8437    8.8420  145.460 29.154  85.516  31.913  59.94460       43.22460 
1 1 1 3   -12 22 o 703.852 28.373  606.916   48.115  596.359   66.975  618.176   69.166  692.596 40.228  704.889 40.818  -12.29327      57.30990 
1 1 1 3   -12 23 o 266.682 53.382  93.155    33.169  93.155    33.169  0.0000    0.0000  266.682 53.382  ?       ?       0.000000       53.38173 
1 1 1 3   -12 24 o 624.753 34.065  484.177   51.186  427.118   70.506  547.759   74.428  577.024 51.141  656.652 47.264  -79.62775      69.63727 
1 1 1 3   -12 25 o 470.043 22.403  270.740   25.349  251.773   32.823  298.773   39.904  450.427 30.361  489.190 33.999  -38.76370      45.58244 
1 1 1 3   -12 26 o 87.878  37.049  1.8975    13.429  0.0000    0.0000  1.8975    13.429  ?       ?       87.878  37.049  0.000000       37.04856 
1 1 1 3   -12 27 o 238.770 58.187  80.273    33.230  80.273    33.230  0.0000    0.0000  238.770 58.187  ?       ?       0.000000       58.18662 
1 1 1 3   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -12 29 o 332.833 20.024  137.191   16.016  139.477   19.598  132.593   27.790  333.531 24.510  317.865 36.897  15.66614       44.29612 
1 1 1 3   -12 30 o 186.345 32.423  45.839    14.057  45.839    14.057  0.0000    0.0000  186.345 32.423  ?       ?       0.000000       32.42256 
1 1 1 3   -12 31 o 225.039 19.930  63.453    10.716  55.870    12.618  83.082    20.299  208.598 25.590  249.307 34.662  -40.70920      43.08528 
1 1 1 3   -12 32 f 110.912 40.862  15.533    14.412  0.0000    0.0000  15.533    14.412  ?       ?       110.912 40.862  0.000000       40.86222 
1 1 1 3   -12 33 o 55.085  25.121  -3.6969   7.3942  -0.0926   9.2547  -10.0586  12.295  68.249  29.783  64.999  30.570  3.250267       42.67984 
1 1 1 3   -12 34 o 272.075 19.846  94.189    12.946  98.033    15.202  84.040    24.701  275.141 23.098  233.666 45.423  41.47478       50.95884 
1 1 1 3   -12 35 o 114.844 51.635  11.709    29.939  11.709    29.939  0.0000    0.0000  114.844 51.635  ?       ?       0.000000       51.63529 
1 1 1 3   -12 36 o 129.344 28.533  23.444    8.6703  35.824    11.636  7.9893    13.001  158.512 31.516  89.521  36.995  68.99192       48.59929 
1 1 1 3   -11 0  o 329.373 19.071  132.466   15.100  137.107   21.362  127.830   21.349  333.301 26.772  321.485 27.779  11.81665       38.57995 
1 1 1 3   -11 1  o 426.983 18.209  222.176   18.727  227.867   26.545  216.539   26.424  430.441 25.661  419.395 26.228  11.04642       36.69329 
1 1 1 3   -11 2  o 515.979 31.162  329.971   38.637  333.223   47.314  323.461   66.941  515.131 38.319  496.254 56.902  18.87692       68.60152 
1 1 1 3   -11 3  o 289.068 25.369  103.198   17.525  103.198   17.525  0.0000    0.0000  289.068 25.369  ?       ?       0.000000       25.36877 
1 1 1 3   -11 4  o 606.177 20.624  448.637   30.138  446.984   42.603  450.292   42.641  601.551 29.424  603.817 29.339  -2.266296      41.55219 
1 1 1 3   -11 5  o 217.290 13.035  57.432    6.8065  41.228    9.3270  75.894    9.9555  182.554 21.579  249.364 16.632  -66.81000      27.24491 
1 1 1 3   -11 6  o 525.124 39.435  347.198   49.630  0.0000    0.0000  347.198   49.630  ?       ?       525.124 39.435  0.000000       39.43531 
1 1 1 3   -11 7  o 345.866 19.889  146.276   16.537  138.349   23.266  154.372   23.511  333.867 29.156  353.228 27.794  -19.36047      40.28154 
1 1 1 3   -11 8  o 365.284 20.671  163.250   18.155  164.708   25.548  161.762   25.805  364.497 29.278  361.008 29.875  3.488800       41.82973 
1 1 1 3   -11 9  o 620.731 36.082  481.048   53.839  481.048   53.839  0.0000    0.0000  620.731 36.082  ?       ?       0.000000       36.08225 
1 1 1 3   -11 10 o 201.284 12.614  49.278    6.0989  59.673    8.5513  38.516    8.7010  221.093 16.132  176.555 20.812  44.53798       26.33222 
1 1 1 3   -11 11 o 453.177 16.100  249.625   17.586  271.415   24.915  227.987   24.827  471.195 21.962  431.248 23.940  39.94763       32.48763 
1 1 1 3   -11 12 o 309.307 16.608  116.451   12.356  120.008   18.301  113.470   16.751  312.524 24.450  304.155 22.982  8.368378       33.55552 
1 1 1 3   -11 13 o 475.611 28.387  277.860   32.446  0.0000    0.0000  277.860   32.446  ?       ?       475.611 28.387  0.000000       28.38666 
1 1 1 3   -11 14 o 533.547 21.631  346.620   27.805  330.517   38.766  363.681   39.902  518.594 31.106  544.260 30.489  -25.66656      43.55688 
1 1 1 3   -11 15 o 649.040 23.422  512.774   36.641  499.755   55.902  522.579   48.515  636.958 36.505  653.240 30.850  -16.28156      47.79488 
1 1 1 3   -11 16 o 133.042 22.743  22.087    7.0425  22.087    7.0425  0.0000    0.0000  133.042 22.743  ?       ?       0.000000       22.74252 
1 1 1 3   -11 17 o 585.137 23.870  416.487   33.650  434.926   40.427  374.897   60.716  597.094 28.123  549.267 46.215  47.82690       54.09930 
1 1 1 3   -11 18 o 480.096 21.336  280.133   24.668  285.215   29.487  268.282   45.028  483.772 25.336  465.708 40.449  18.06479       47.72891 
1 1 1 3   -11 19 o 343.726 23.670  144.216   19.523  0.0000    0.0000  144.216   19.523  ?       ?       343.726 23.670  0.000000       23.67043 
1 1 1 3   -11 20 o 396.518 19.003  191.119   18.139  197.112   31.316  188.093   22.252  400.026 32.712  392.623 23.584  7.403351       40.32705 
1 1 1 3   -11 21 o 454.793 19.438  251.506   21.294  274.950   31.777  232.401   28.686  473.774 27.906  435.556 27.420  38.21817       39.12254 
1 1 1 3   -11 22 o 567.878 25.910  394.265   35.428  392.616   39.553  400.954   79.680  565.769 29.055  557.714 60.127  8.054749       66.77868 
1 1 1 3   -11 23 o 530.544 40.953  351.889   52.050  351.889   52.050  0.0000    0.0000  530.544 40.953  ?       ?       0.000000       40.95345 
1 1 1 3   -11 24 o 218.085 19.880  58.348    10.352  48.760    12.660  77.692    17.983  197.701 27.249  249.573 30.477  -51.87196      40.88229 
1 1 1 3   -11 25 f 268.958 26.019  89.568    16.684  88.387    24.389  90.606    22.874  262.940 39.651  267.425 36.371  -4.485046      53.80600 
1 1 1 3   -11 26 o 372.701 35.351  175.447   31.428  0.0000    0.0000  175.447   31.428  ?       ?       372.701 35.351  0.000000       35.35054 
1 1 1 3   -11 27 o 399.973 19.550  196.297   18.821  194.020   25.619  198.966   27.742  394.740 27.045  398.855 29.008  -4.115112      39.66011 
1 1 1 3   -11 28 o 191.961 23.289  46.174    10.573  43.980    13.447  49.727    17.111  184.648 31.279  193.997 37.894  -9.348160      49.13622 
1 1 1 3   -11 29 o 361.202 62.150  193.163   52.243  193.163   52.243  0.0000    0.0000  361.202 62.150  ?       ?       0.000000       62.15033 
1 1 1 3   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -11 31 f 178.773 24.527  40.995    10.307  32.954    12.826  55.656    17.319  155.446 35.020  202.160 36.843  -46.71356      50.83073 
1 1 1 3   -11 32 o 95.957  36.459  10.272    11.656  48.462    25.463  0.1465    13.111  174.240 54.505  80.908  35.375  93.33204       64.97836 
1 1 1 3   -11 33 o 235.851 22.565  71.395    12.692  72.739    15.740  68.897    21.460  234.139 28.427  216.396 42.595  17.74300       51.20915 
1 1 1 3   -11 34 o 102.703 30.053  14.579    7.9240  17.522    9.6738  8.5787    13.814  111.321 33.368  93.983  38.410  17.33855       50.87971 
1 1 1 3   -11 35 o 209.414 29.908  60.501    14.692  60.501    14.692  0.0000    0.0000  209.414 29.908  ?       ?       0.000000       29.90801 
1 1 1 3   -11 36 o 102.428 31.039  14.990    8.3377  10.485    9.5617  29.283    17.032  89.838  33.251  132.893 44.806  -43.05523      55.79577 
1 1 1 3   -10 0  o 118.842 15.384  17.426    4.3104  15.617    6.0913  19.240    6.1002  110.979 23.469  123.911 21.150  -12.93253      31.59331 
1 1 1 3   -10 1  o 546.635 28.128  368.294   36.996  353.234   52.301  383.377   52.340  529.084 41.271  552.292 39.516  -23.20825      57.13853 
1 1 1 3   -10 2  o 250.325 23.351  77.229    13.949  77.229    13.949  0.0000    0.0000  250.325 23.351  ?       ?       0.000000       23.35062 
1 1 1 3   -10 3  o 210.569 11.701  53.854    5.9250  68.618    8.7035  41.102    8.0886  237.308 15.273  182.891 18.576  54.41650       24.04865 
1 1 1 3   -10 4  o 639.672 23.659  500.753   36.474  439.593   51.535  562.138   51.630  593.881 36.114  674.142 31.812  -80.26123      48.12763 
1 1 1 3   -10 5  o 602.638 44.505  459.913   64.294  0.0000    0.0000  459.913   64.294  ?       ?       602.638 44.505  0.000000       44.50482 
1 1 1 3   -10 6  o 774.580 33.470  744.053   62.442  773.183   79.940  698.462   100.006 783.361 42.427  732.216 57.022  51.14520       71.07449 
1 1 1 3   -10 7  o 225.763 11.107  61.850    6.0350  65.108    9.6308  59.744    7.7441  230.786 17.414  221.452 14.566  9.334549       22.70210 
1 1 1 3   -10 8  o 263.265 18.055  84.698    11.406  84.698    11.406  0.0000    0.0000  263.265 18.055  ?       ?       0.000000       18.05465 
1 1 1 3   -10 9  o 545.646 26.892  366.566   35.317  366.566   35.317  0.0000    0.0000  545.646 26.892  ?       ?       0.000000       26.89229 
1 1 1 3   -10 10 o 285.853 13.232  99.277    9.1071  131.433   14.628  78.926    11.637  328.053 18.546  253.844 19.130  74.20932       26.64399 
1 1 1 3   -10 11 o 354.866 17.210  153.451   14.701  146.687   24.018  157.503   18.589  343.911 29.203  358.582 21.573  -14.67123      36.30741 
1 1 1 3   -10 12 o 266.654 26.462  88.023    16.811  0.0000    0.0000  88.023    16.811  ?       ?       266.654 26.462  0.000000       26.46172 
1 1 1 3   -10 13 o 89.436  18.943  10.090    3.9626  7.2771    5.7716  12.599    5.4501  78.915  26.072  99.658  23.103  -20.74298      34.83525 
1 1 1 3   -10 14 o 331.476 15.482  133.479   12.356  129.831   14.645  142.487   23.013  326.434 18.661  340.061 28.287  -13.62732      33.88807 
1 1 1 3   -10 15 o 588.673 33.915  426.737   47.996  426.737   47.996  0.0000    0.0000  588.673 33.915  ?       ?       0.000000       33.91500 
1 1 1 3   -10 16 o 547.348 20.615  364.066   27.193  353.551   41.267  372.135   36.152  536.859 31.984  552.036 27.210  -15.17755      41.99253 
1 1 1 3   -10 17 o 304.112 16.864  112.331   12.333  119.440   16.947  104.326   17.983  312.876 22.588  291.799 25.792  21.07770       34.28484 
1 1 1 3   -10 18 o 1118.25 64.562  1580.69   173.559 0.0000    0.0000  1580.69   173.559 ?       ?       1118.25 64.562  0.000000       64.56232 
1 1 1 3   -10 19 o 793.494 34.825  771.815   66.552  792.976   84.734  737.743   107.522 800.709 44.002  765.132 58.655  35.57684       73.32531 
1 1 1 3   -10 20 o 367.964 17.187  164.404   15.226  169.389   21.356  159.250   21.712  372.515 23.872  360.938 25.073  11.57727       34.61990 
1 1 1 3   -10 21 o 156.746 21.716  30.414    7.9973  43.486    12.024  20.045    10.709  186.876 27.471  125.778 34.320  61.09737       43.96046 
1 1 1 3   -10 22 o 243.497 25.598  73.080    14.823  73.080    14.823  0.0000    0.0000  243.497 25.598  ?       ?       0.000000       25.59775 
1 1 1 3   -10 23 o 904.390 38.185  1014.32   83.185  950.503   130.000 1058.56   108.248 855.780 63.371  916.040 49.127  -60.25970      80.18330 
1 1 1 3   -10 24 o 476.606 24.856  278.344   28.501  274.314   35.108  286.135   48.811  471.182 31.036  476.387 42.899  -5.204590      52.94846 
1 1 1 3   -10 25 o 339.553 78.652  164.758   63.208  0.0000    0.0000  164.758   63.208  ?       ?       339.553 78.652  0.000000       78.65244 
1 1 1 3   -10 26 o 96.175  30.800  11.281    8.0883  -7.3496   10.619  37.029    12.483  64.737  29.740  170.127 31.555  -105.3904      43.36099 
1 1 1 3   -10 27 o 288.433 19.568  102.278   13.546  110.645   20.813  96.129    17.841  296.772 29.437  277.322 26.989  19.44925       39.93654 
1 1 1 3   -10 28 o 305.560 29.576  118.029   21.546  118.029   21.546  0.0000    0.0000  305.560 29.576  ?       ?       0.000000       29.57601 
1 1 1 3   -10 29 f 148.948 27.063  28.612    9.3733  23.732    11.844  36.792    15.333  133.232 35.983  164.838 39.121  -31.60541      53.15265 
1 1 1 3   -10 30 o 306.627 20.733  117.167   15.258  121.032   22.931  114.096   20.440  305.562 31.537  298.336 28.733  7.225708       42.66371 
1 1 1 3   -10 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -10 32 o 117.840 34.709  19.110    10.540  19.110    10.540  0.0000    0.0000  117.840 34.709  ?       ?       0.000000       34.70919 
1 1 1 3   -10 33 o 158.990 24.974  33.203    9.2704  31.960    11.250  35.830    16.363  152.419 31.611  154.649 42.513  -2.230347      52.97769 
1 1 1 3   -10 34 o 289.235 31.875  114.745   21.889  114.745   21.889  0.0000    0.0000  289.235 31.875  ?       ?       0.000000       31.87509 
1 1 1 3   -10 35 o 170.723 25.305  39.054    10.115  29.758    12.478  56.863    17.271  141.347 36.360  195.682 37.928  -54.33508      52.54170 
1 1 1 3   -10 36 o 86.249  29.548  9.9708    7.4103  7.3806    9.1705  14.844    12.579  81.615  31.980  102.604 38.108  -20.98972      49.74861 
1 1 1 3   -9  0  o 270.973 16.723  89.489    10.887  88.833    15.419  90.140    15.374  268.617 24.029  270.656 23.769  -2.039825      33.79864 
1 1 1 3   -9  1  o 343.033 20.883  143.779   17.212  143.779   17.212  0.0000    0.0000  343.033 20.883  ?       ?       0.000000       20.88276 
1 1 1 3   -9  2  o 142.995 13.444  24.983    4.5867  22.840    6.4293  27.204    6.5453  135.576 20.263  148.492 18.669  -12.91592      27.55268 
1 1 1 3   -9  3  o 267.061 13.173  86.576    8.4671  67.105    14.120  97.507    10.580  233.049 25.513  283.166 15.536  -50.11708      29.87149 
1 1 1 3   -9  4  o 461.834 25.785  261.365   28.635  0.0000    0.0000  261.365   28.635  ?       ?       461.834 25.785  0.000000       25.78481 
1 1 1 3   -9  5  o 388.508 18.504  183.754   17.306  177.528   21.830  194.286   28.393  380.782 23.867  396.883 29.851  -16.10156      38.21957 
1 1 1 3   -9  6  o 371.139 15.855  167.362   14.174  169.108   25.977  166.622   16.913  370.199 29.304  369.791 19.009  0.4085083      34.92931 
1 1 1 3   -9  7  o 123.554 12.343  18.665    3.6324  18.715    4.3557  18.551    6.5822  123.358 14.929  121.333 23.317  2.024590       27.68718 
1 1 1 3   -9  8  o 395.159 30.963  193.404   29.303  193.404   29.303  0.0000    0.0000  395.159 30.963  ?       ?       0.000000       30.96329 
1 1 1 3   -9  9  o 594.120 21.961  431.411   31.446  492.883   44.332  369.163   44.611  632.184 29.125  544.750 34.092  87.43475       44.83849 
1 1 1 3   -9  10 o 502.481 22.855  309.232   27.653  306.272   44.645  311.074   35.224  494.016 37.718  501.710 29.207  -7.694366      47.70393 
1 1 1 3   -9  11 o 198.790 23.545  49.010    11.081  0.0000    0.0000  49.010    11.081  ?       ?       198.790 23.545  0.000000       23.54504 
1 1 1 3   -9  12 o 278.387 13.927  94.226    9.3303  106.433   13.026  81.367    13.370  295.163 18.371  257.261 21.731  37.90201       28.45560 
1 1 1 3   -9  13 o 253.002 13.001  77.769    7.9144  83.443    11.171  72.050    11.215  261.376 17.809  242.529 19.313  18.84721       26.27052 
1 1 1 3   -9  14 o 274.850 16.809  92.040    11.100  92.040    11.100  0.0000    0.0000  274.850 16.809  ?       ?       0.000000       16.80890 
1 1 1 3   -9  15 o 439.316 18.607  234.716   19.690  217.450   34.715  242.905   23.907  418.957 34.631  446.219 22.263  -27.26230      41.16937 
1 1 1 3   -9  16 o 265.025 17.068  85.471    10.863  86.608    16.515  84.604    14.421  265.382 26.115  262.819 22.958  2.563141       34.77158 
1 1 1 3   -9  17 o 819.098 47.736  834.002   93.988  843.332   160.049 829.091   116.120 800.140 84.109  810.085 59.795  -9.944763      103.1978 
1 1 1 3   -9  18 o 584.289 44.338  423.068   62.077  0.0000    0.0000  423.068   62.077  ?       ?       584.289 44.338  0.000000       44.33804 
1 1 1 3   -9  19 o 98.075  26.857  12.073    6.5447  14.564    9.0732  9.3701    9.4494  108.510 32.266  93.939  33.290  14.57117       46.36047 
1 1 1 3   -9  20 o 905.915 45.741  1018.48   99.715  992.061   139.922 1045.75   142.141 881.013 66.270  905.234 65.483  -24.22003      93.16510 
1 1 1 3   -9  21 o 708.358 52.074  631.622   88.431  631.622   88.431  0.0000    0.0000  708.358 52.074  ?       ?       0.000000       52.07373 
1 1 1 3   -9  22 o 175.929 24.636  38.425    10.177  26.593    14.617  49.557    14.179  144.481 40.360  198.996 30.482  -54.51572      50.57724 
1 1 1 3   -9  23 o 317.775 18.338  123.008   14.009  124.839   17.375  119.607   23.680  319.381 22.681  310.461 32.054  8.920074       39.26705 
1 1 1 3   -9  24 o 278.682 24.813  95.619    16.520  0.0000    0.0000  95.619    16.520  ?       ?       278.682 24.813  0.000000       24.81254 
1 1 1 3   -9  25 f 123.282 29.113  19.447    8.5254  13.049    10.935  29.366    13.615  105.812 35.900  150.580 37.575  -44.76713      51.96786 
1 1 1 3   -9  26 o 163.090 25.285  33.438    9.6337  24.356    12.465  46.909    15.181  136.949 36.883  191.257 34.131  -54.30722      50.25193 
1 1 1 3   -9  27 o 345.347 32.289  150.573   26.609  150.573   26.609  0.0000    0.0000  345.347 32.289  ?       ?       0.000000       32.28895 
1 1 1 3   -9  28 o 199.995 22.969  50.009    10.889  31.851    13.729  80.804    17.879  154.863 37.190  252.208 29.947  -97.34537      47.74837 
1 1 1 3   -9  29 o 428.519 23.375  228.923   24.091  215.379   28.727  261.026   44.226  412.070 29.063  442.777 41.870  -30.70706      50.96792 
1 1 1 3   -9  30 o 128.213 34.554  22.138    10.936  0.0000    0.0000  22.138    10.936  ?       ?       128.213 34.554  0.000000       34.55375 
1 1 1 3   -9  31 o 308.285 19.286  118.448   14.282  115.074   21.222  121.242   19.309  297.390 29.967  307.883 26.227  -10.49258      39.82294 
1 1 1 3   -9  32 o 256.767 19.055  82.653    11.728  70.016    17.062  93.971    16.148  228.887 31.729  270.353 25.024  -41.46696      40.40924 
1 1 1 3   -9  33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -9  34 o 165.276 25.862  36.400    9.9813  33.764    12.593  40.855    16.369  153.478 34.792  164.095 41.345  -10.61642      54.03593 
1 1 1 3   -9  35 o 161.778 23.510  34.702    8.9138  42.078    11.016  20.713    15.170  176.228 26.730  116.722 42.086  59.50675       49.85700 
1 1 1 3   -9  36 o 77.637  33.686  2.4906    11.698  0.0000    0.0000  2.4906    11.698  ?       ?       77.637  33.686  0.000000       33.68610 
1 1 1 3   -8  0  o 235.290 13.111  67.231    7.4184  67.231    7.4184  0.0000    0.0000  235.290 13.111  ?       ?       0.000000       13.11143 
1 1 1 3   -8  1  o 676.143 33.831  563.479   55.050  546.454   77.860  580.496   77.843  658.245 49.354  679.448 47.760  -21.20306      68.67886 
1 1 1 3   -8  2  o 123.964 10.413  18.712    3.0875  17.157    3.7596  21.933    5.4112  118.303 13.399  133.397 17.202  -15.09373      21.80486 
1 1 1 3   -8  3  o 371.292 22.482  168.314   20.058  0.0000    0.0000  168.314   20.058  ?       ?       371.292 22.482  0.000000       22.48151 
1 1 1 3   -8  4  o 173.189 8.8661  36.346    3.6948  31.681    4.6953  43.932    5.9876  161.365 12.141  190.069 13.129  -28.70401      17.88267 
1 1 1 3   -8  5  o 282.583 11.409  96.747    7.7676  95.520    10.101  98.522    12.151  280.411 14.975  284.432 17.784  -4.021210      23.24913 
1 1 1 3   -8  6  o 480.165 21.723  281.008   25.117  270.111   40.696  287.712   31.921  466.706 36.407  484.510 27.401  -17.80414      45.56612 
1 1 1 3   -8  7  o 575.802 41.948  414.233   57.913  414.233   57.913  0.0000    0.0000  575.802 41.948  ?       ?       0.000000       41.94781 
1 1 1 3   -8  8  o 295.259 17.821  106.226   12.644  171.363   21.181  70.165    15.760  374.153 23.569  237.824 27.983  136.3284       36.58605 
1 1 1 3   -8  9  o 297.826 13.972  107.724   10.018  103.577   14.040  112.025   14.299  291.072 20.103  302.842 19.663  -11.77011      28.12068 
1 1 1 3   -8  10 o 514.331 31.036  327.354   38.358  0.0000    0.0000  327.354   38.358  ?       ?       514.331 31.036  0.000000       31.03563 
1 1 1 3   -8  11 o 461.248 19.101  259.520   21.224  260.211   25.378  257.911   38.716  460.822 22.882  454.034 35.605  6.788055       42.32366 
1 1 1 3   -8  12 o 402.073 17.794  197.096   17.230  199.208   24.105  194.889   24.637  402.324 24.940  397.655 25.802  4.669159       35.88543 
1 1 1 3   -8  13 f 279.819 14.191  95.217    9.5557  96.409    12.710  93.668    14.492  280.784 18.859  276.122 21.920  4.662018       28.91589 
1 1 1 3   -8  14 o 627.213 46.649  499.619   70.133  499.619   70.133  0.0000    0.0000  627.213 46.649  ?       ?       0.000000       46.64931 
1 1 1 3   -8  15 o 274.683 13.757  91.618    9.0941  94.050    12.634  89.002    13.101  277.588 18.966  269.787 20.262  7.801025       27.75339 
1 1 1 3   -8  16 o 520.060 21.209  329.177   26.573  331.856   31.805  322.985   48.359  521.265 25.349  509.991 39.586  11.27380       47.00682 
1 1 1 3   -8  17 o 289.130 36.079  104.018   24.638  0.0000    0.0000  104.018   24.638  ?       ?       289.130 36.079  0.000000       36.07943 
1 1 1 3   -8  18 o 78.284  25.186  7.2476    5.4040  11.695    7.6783  2.8823    7.6069  97.793  29.818  71.581  28.775  26.21256       41.43779 
1 1 1 3   -8  19 o 468.198 20.250  266.286   22.835  266.139   31.457  266.449   33.203  466.727 28.046  466.678 29.622  0.4843140E-01  40.79324 
1 1 1 3   -8  20 o 497.845 32.489  304.239   38.836  304.239   38.836  0.0000    0.0000  497.845 32.489  ?       ?       0.000000       32.48905 
1 1 1 3   -8  21 o 363.534 19.573  160.830   17.115  143.051   27.254  172.407   21.993  340.022 33.641  375.612 24.385  -35.59039      41.54905 
1 1 1 3   -8  22 o 353.125 18.934  151.786   16.083  138.679   26.414  159.508   20.274  334.567 33.137  361.251 23.372  -26.68430      40.54985 
1 1 1 3   -8  23 o 284.550 31.623  100.577   21.358  0.0000    0.0000  100.577   21.358  ?       ?       284.550 31.623  0.000000       31.62339 
1 1 1 3   -8  24 o 351.801 17.331  150.646   14.674  138.799   19.709  165.381   21.981  336.247 24.446  367.063 24.952  -30.81546      34.93169 
1 1 1 3   -8  25 o 117.307 28.564  17.595    8.0130  16.635    9.9353  19.382    13.554  114.753 33.672  125.119 39.849  -10.36581      52.16990 
1 1 1 3   -8  26 o 255.320 28.971  81.599    17.543  81.599    17.543  0.0000    0.0000  255.320 28.971  ?       ?       0.000000       28.97116 
1 1 1 3   -8  27 o 412.437 25.775  211.097   25.537  216.182   34.756  205.132   37.646  412.599 35.228  399.301 39.571  13.29794       52.97996 
1 1 1 3   -8  28 o 242.964 20.989  73.171    12.191  71.473    15.085  76.368    20.699  238.214 26.689  242.171 36.540  -3.957123      45.24874 
1 1 1 3   -8  29 o 186.653 38.718  46.911    16.875  0.0000    0.0000  46.911    16.875  ?       ?       186.653 38.718  0.000000       38.71810 
1 1 1 3   -8  30 o 202.690 20.234  51.401    9.7690  57.333    13.924  45.651    13.709  210.949 28.035  186.299 31.609  24.65074       42.25008 
1 1 1 3   -8  31 o 214.145 19.310  57.398    9.8763  66.767    14.309  48.875    13.649  227.680 26.528  192.519 30.371  35.16129       40.32561 
1 1 1 3   -8  32 o 98.579  31.171  12.867    8.3064  12.867    8.3064  0.0000    0.0000  98.579  31.171  ?       ?       0.000000       31.17135 
1 1 1 3   -8  33 o 171.884 20.867  37.875    8.4819  43.057    11.711  32.158    12.301  179.549 27.924  150.947 34.509  28.60202       44.39145 
1 1 1 3   -8  34 o 149.195 29.684  30.684    10.316  -14.7516  27.063  38.407    11.158  93.210  44.287  168.106 28.511  -74.89653      52.67107 
1 1 1 3   -8  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -7  0  o 196.068 9.8251  46.587    4.6360  48.858    6.5322  44.282    6.5805  200.456 13.578  190.704 14.399  9.752335       19.79133 
1 1 1 3   -7  1  o 108.408 9.8642  14.323    2.5534  8.4550    3.4367  21.554    3.8151  81.932  17.878  132.951 12.015  -51.01949      21.54042 
1 1 1 3   -7  2  o 527.873 38.810  345.124   49.115  0.0000    0.0000  345.124   49.115  ?       ?       527.873 38.810  0.000000       38.81042 
1 1 1 3   -7  3  o 274.692 11.024  91.383    7.2963  93.102    11.444  90.205    9.4710  276.625 17.221  272.593 14.443  4.032166       22.47561 
1 1 1 3   -7  4  o 333.784 18.848  135.573   15.126  139.648   21.403  131.507   21.381  337.484 26.481  327.274 27.309  10.20972       38.03971 
1 1 1 3   -7  5  o 637.374 27.723  496.616   42.558  490.629   54.330  506.123   68.462  630.877 35.818  637.111 44.795  -6.234131      57.35466 
1 1 1 3   -7  6  o 237.426 22.090  69.109    12.517  69.109    12.517  0.0000    0.0000  237.426 22.090  ?       ?       0.000000       22.09010 
1 1 1 3   -7  7  o 29.767  12.642  0.0075    1.5825  0.5376    2.4156  -0.3912   2.0947  38.831  15.987  32.671  14.214  6.159939       21.39214 
1 1 1 3   -7  8  o 702.057 31.266  605.674   52.860  608.602   67.523  601.040   84.955  699.780 40.136  689.121 51.435  10.65887       65.24129 
1 1 1 3   -7  9  o 498.751 28.923  305.784   34.677  0.0000    0.0000  305.784   34.677  ?       ?       498.751 28.923  0.000000       28.92305 
1 1 1 3   -7  10 o 319.627 14.041  124.049   10.808  121.348   12.707  131.119   20.557  315.731 16.729  326.282 26.320  -10.55093      31.18674 
1 1 1 3   -7  11 o 663.057 26.724  540.418   42.691  530.533   51.476  562.195   76.404  654.042 32.704  663.275 48.039  -9.233582      58.11457 
1 1 1 3   -7  12 o 616.762 28.424  469.337   42.210  445.762   53.632  507.704   68.420  596.321 37.442  631.323 45.189  -35.00195      58.68548 
1 1 1 3   -7  13 o 298.194 27.326  110.201   19.454  110.201   19.454  0.0000    0.0000  298.194 27.326  ?       ?       0.000000       27.32553 
1 1 1 3   -7  14 o 430.346 20.386  226.193   21.120  222.169   26.409  233.332   35.177  424.987 25.861  432.709 33.945  -7.721649      42.67414 
1 1 1 3   -7  15 o 780.771 34.688  754.581   65.222  751.048   103.877 756.880   83.798  763.335 56.774  775.490 44.952  -12.15430      72.41463 
1 1 1 3   -7  16 o 351.218 30.029  152.044   25.218  0.0000    0.0000  152.044   25.218  ?       ?       351.218 30.029  0.000000       30.02873 
1 1 1 3   -7  17 o 415.605 20.926  210.179   20.929  213.318   32.700  208.001   27.238  416.318 32.799  412.243 27.526  4.075378       42.81894 
1 1 1 3   -7  18 o 109.047 20.216  14.876    5.1264  8.6318    8.3057  18.719    6.5155  89.282  31.246  122.219 22.923  -32.93656      38.75301 
1 1 1 3   -7  19 o 929.497 53.281  1078.25   119.064 1078.25   119.064 0.0000    0.0000  929.497 53.281  ?       ?       0.000000       53.28123 
1 1 1 3   -7  20 o 601.056 27.094  440.811   39.216  435.140   49.075  450.829   65.228  595.258 34.294  602.207 45.195  -6.948730      56.73302 
1 1 1 3   -7  21 o 572.583 24.863  399.855   34.288  375.796   40.730  458.387   63.529  553.589 30.594  606.875 43.652  -53.28546      53.30553 
1 1 1 3   -7  22 o 622.867 37.363  480.025   55.926  0.0000    0.0000  480.025   55.926  ?       ?       622.867 37.363  0.000000       37.36268 
1 1 1 3   -7  23 o 534.269 30.580  351.228   39.279  340.490   53.585  363.698   57.744  521.237 42.964  537.930 44.872  -16.69373      62.12366 
1 1 1 3   -7  24 o 474.569 27.014  276.676   30.823  286.812   41.097  263.645   46.599  480.139 35.710  457.317 42.700  22.82220       55.66380 
1 1 1 3   -7  25 o 86.453  28.697  8.7680    6.9903  7.5584    8.5353  11.232    12.182  86.248  31.500  103.552 37.662  -17.30410      49.09871 
1 1 1 3   -7  26 o 437.044 27.945  236.900   29.331  236.900   29.331  0.0000    0.0000  437.044 27.945  ?       ?       0.000000       27.94511 
1 1 1 3   -7  27 o 425.609 26.265  225.071   26.856  197.652   35.595  261.310   40.921  392.654 38.024  452.013 37.845  -59.35895      53.64783 
1 1 1 3   -7  28 o 282.702 24.713  99.856    16.697  104.097   23.789  95.737    23.442  283.778 35.497  271.381 36.721  12.39703       51.07298 
1 1 1 3   -7  29 o 347.279 32.732  155.567   27.119  120.445   47.356  172.706   33.081  273.897 71.027  361.773 38.465  -87.87582      80.77311 
1 1 1 3   -7  30 o 69.493  26.265  4.6521    6.0304  4.1930    7.7173  5.3719    9.6638  73.500  29.170  81.929  32.601  -8.428474      43.74615 
1 1 1 3   -7  31 o 411.408 24.493  214.837   24.218  225.407   36.961  206.885   32.057  407.896 37.970  394.981 33.947  12.91489       50.93207 
1 1 1 3   -7  32 o 243.507 31.468  79.314    18.067  79.314    18.067  0.0000    0.0000  243.507 31.468  ?       ?       0.000000       31.46817 
1 1 1 3   -7  33 o 132.886 21.013  22.863    6.5176  22.424    8.7045  23.424    9.8329  128.096 28.843  129.621 31.691  -1.525223      42.85138 
1 1 1 3   -7  34 o 118.142 32.702  19.897    9.6446  0.0000    0.0000  19.897    9.6446  ?       ?       118.142 32.702  0.000000       32.70210 
1 1 1 3   -7  35 o 78.925  24.615  8.3001    5.1974  14.986    6.6255  -2.3957   8.3803  104.133 26.340  60.167  27.161  43.96659       37.83564 
1 1 1 3   -6  0  o 322.934 11.568  126.269   9.0040  96.384    12.648  156.981   12.821  281.306 18.730  359.799 14.792  -78.49271      23.86613 
1 1 1 3   -6  1  o 506.415 25.006  312.802   30.478  291.428   62.935  319.350   34.835  479.183 55.422  510.955 28.350  -31.77246      62.25221 
1 1 1 3   -6  2  o 148.623 12.805  26.916    4.5497  0.0000    0.0000  26.916    4.5497  ?       ?       148.623 12.805  0.000000       12.80477 
1 1 1 3   -6  3  o 233.435 11.221  66.035    6.3055  72.137    12.345  63.881    7.3344  242.849 21.270  229.404 13.300  13.44499       25.08605 
1 1 1 3   -6  4  o 369.879 15.394  165.932   13.716  155.808   19.377  176.099   19.418  357.407 22.572  380.269 21.236  -22.86179      30.99104 
1 1 1 3   -6  5  o 446.743 21.748  242.970   23.386  242.970   23.386  0.0000    0.0000  446.743 21.748  ?       ?       0.000000       21.74784 
1 1 1 3   -6  6  o 63.132  14.556  5.0185    2.1732  6.5766    3.0804  3.4745    3.0664  72.234  17.785  55.807  19.010  16.42736       26.03210 
1 1 1 3   -6  7  o 321.414 15.451  125.413   11.954  116.509   19.730  130.578   15.026  307.976 26.802  327.501 19.087  -19.52539      32.90428 
1 1 1 3   -6  8  o 672.388 48.597  567.933   78.355  0.0000    0.0000  567.933   78.355  ?       ?       672.388 48.597  0.000000       48.59673 
1 1 1 3   -6  9  o 273.273 12.132  90.544    7.9838  88.333    11.173  92.851    11.413  269.296 17.276  276.134 17.205  -6.838654      24.38170 
1 1 1 3   -6  10 o 380.168 15.877  175.591   14.540  165.910   20.397  185.593   20.733  368.194 23.062  389.705 22.128  -21.51147      31.96104 
1 1 1 3   -6  11 f 237.596 11.850  68.521    6.7756  66.099    7.8286  75.750    13.526  233.096 13.976  248.090 22.840  -14.99385      26.77644 
1 1 1 3   -6  12 o 424.091 21.218  220.026   21.656  220.026   21.656  0.0000    0.0000  424.091 21.218  ?       ?       0.000000       21.21837 
1 1 1 3   -6  13 o 565.892 25.672  393.850   34.982  364.073   44.253  443.452   57.115  540.215 34.105  592.799 40.145  -52.58423      52.67649 
1 1 1 3   -6  14 o 386.521 16.451  181.830   15.316  191.116   21.482  172.228   21.844  394.865 22.629  374.337 24.302  20.52780       33.20657 
1 1 1 3   -6  15 o 322.547 28.487  128.587   21.955  0.0000    0.0000  128.587   21.955  ?       ?       322.547 28.487  0.000000       28.48710 
1 1 1 3   -6  16 o 300.726 15.100  109.840   10.928  111.952   19.423  108.861   13.219  301.625 26.956  298.935 18.405  2.689545       32.64040 
1 1 1 3   -6  17 o 442.335 24.942  238.815   26.528  249.085   36.782  227.681   38.297  449.655 34.138  428.925 37.355  20.73010       50.60414 
1 1 1 3   -6  18 o 793.335 44.595  778.780   85.069  778.780   85.069  0.0000    0.0000  793.335 44.595  ?       ?       0.000000       44.59490 
1 1 1 3   -6  19 o 724.390 54.909  657.524   95.312  657.524   95.312  0.0000    0.0000  724.390 54.909  ?       ?       0.000000       54.90850 
1 1 1 3   -6  20 o 393.564 19.361  188.267   18.340  166.026   29.044  203.015   23.651  367.008 33.137  407.973 24.120  -40.96481      40.98553 
1 1 1 3   -6  21 o 435.131 28.412  232.058   29.684  206.225   46.321  250.058   38.666  404.221 48.429  449.788 35.906  -45.56638      60.28749 
1 1 1 3   -6  22 o 348.355 35.489  150.805   29.430  0.0000    0.0000  150.805   29.430  ?       ?       348.355 35.489  0.000000       35.48893 
1 1 1 3   -6  23 o 164.482 19.751  33.343    7.6865  32.251    10.988  34.389    10.756  159.797 29.571  165.485 27.916  -5.688217      40.66572 
1 1 1 3   -6  24 o 832.972 34.249  858.846   68.727  818.139   94.088  905.414   100.632 802.817 48.774  843.973 49.607  -41.15570      69.56896 
1 1 1 3   -6  25 o 534.862 42.151  362.380   53.989  362.380   53.989  0.0000    0.0000  534.862 42.151  ?       ?       0.000000       42.15092 
1 1 1 3   -6  26 o 242.039 21.241  72.235    12.286  68.820    15.763  77.522    19.611  234.252 28.456  247.040 33.765  -12.78813      44.15640 
1 1 1 3   -6  27 o 269.123 21.509  89.512    13.859  97.392    17.637  76.794    22.406  279.165 26.486  242.447 39.649  36.71880       47.68216 
1 1 1 3   -6  28 f 226.485 37.268  67.347    19.670  0.0000    0.0000  67.347    19.670  ?       ?       226.485 37.268  0.000000       37.26810 
1 1 1 3   -6  29 o 283.375 22.850  100.498   15.500  97.544    19.868  105.092   24.777  275.483 30.377  281.885 37.324  -6.402039      48.12348 
1 1 1 3   -6  30 o 241.460 19.372  72.643    11.198  98.178    16.897  52.645    14.953  277.970 25.461  199.820 32.082  78.14989       40.95734 
1 1 1 3   -6  31 o 257.140 26.641  85.264    16.300  85.264    16.300  0.0000    0.0000  257.140 26.641  ?       ?       0.000000       26.64136 
1 1 1 3   -6  32 o 90.026  23.339  10.692    5.1144  9.9043    6.5020  11.970    8.2826  87.241  27.578  95.482  31.216  -8.241013      41.65305 
1 1 1 3   -6  33 o 56.429  22.655  2.2875    4.7088  6.9931    5.6761  -8.0987   8.4328  75.250  25.857  53.066  25.068  22.18361       36.01396 
1 1 1 3   -6  34 o 82.927  30.367  8.3763    7.9400  15.731    22.540  7.3344    8.4838  114.144 48.053  81.083  31.032  33.06049       57.20269 
1 1 1 3   -6  35 o 157.318 21.363  32.426    7.9044  38.968    9.5882  18.547    13.965  171.101 23.860  111.459 40.354  59.64260       46.87968 
1 1 1 3   -5  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -5  8  o 155.216 10.652  29.266    3.9675  0.0000    0.0000  29.266    3.9675  ?       ?       155.216 10.652  0.000000       10.65214 
1 1 1 3   -5  9  o 463.409 18.540  261.048   20.700  255.397   37.433  263.537   24.844  454.514 34.368  464.916 22.199  -10.40207      40.91410 
1 1 1 3   -5  10 f 500.634 22.709  305.949   27.376  296.161   34.573  322.402   44.825  490.726 29.316  509.473 36.689  -18.74658      46.96267 
1 1 1 3   -5  11 o 161.092 19.897  32.050    7.5740  32.050    7.5740  0.0000    0.0000  161.092 19.897  ?       ?       0.000000       19.89710 
1 1 1 3   -5  12 o 581.057 23.673  413.750   33.139  409.021   39.778  424.479   59.914  575.701 28.710  578.655 43.199  -2.954163      51.86926 
1 1 1 3   -5  13 o 135.482 11.427  22.388    3.7028  21.250    4.8007  24.060    5.8176  131.391 15.428  139.536 17.665  -8.144547      23.45323 
1 1 1 3   -5  14 f 520.163 29.571  334.513   36.982  0.0000    0.0000  334.513   36.982  ?       ?       520.163 29.571  0.000000       29.57063 
1 1 1 3   -5  15 o 274.072 13.819  91.257    9.1145  102.233   16.781  86.664    10.855  288.285 24.338  266.630 16.952  21.65445       29.65930 
1 1 1 3   -5  16 o 258.384 14.175  81.093    8.8084  83.131    10.702  76.812    15.509  261.264 17.061  249.566 26.127  11.69820       31.20356 
1 1 1 3   -5  17 o 175.403 16.683  37.604    6.9799  39.294    9.2058  35.319    10.705  178.577 21.804  168.158 27.305  10.41916       34.94250 
1 1 1 3   -5  18 o 558.120 40.699  384.829   54.462  384.829   54.462  0.0000    0.0000  558.120 40.699  ?       ?       0.000000       40.69907 
1 1 1 3   -5  19 o 361.766 20.402  159.198   17.747  150.263   26.015  166.975   24.271  349.627 31.146  369.415 27.409  -19.78796      41.48926 
1 1 1 3   -5  20 o 309.571 20.910  116.822   15.536  116.591   19.297  117.249   26.195  308.416 26.162  307.240 35.997  1.175659       44.50005 
1 1 1 3   -5  21 o 270.967 31.517  91.023    20.233  0.0000    0.0000  91.023    20.233  ?       ?       270.967 31.517  0.000000       31.51687 
1 1 1 3   -5  22 o 333.390 22.030  135.774   17.632  130.290   40.055  137.092   19.637  317.397 54.218  334.550 24.483  -17.15289      59.48899 
1 1 1 3   -5  23 o 383.607 22.803  179.896   21.023  165.848   27.796  198.671   32.135  366.080 31.765  400.365 33.555  -34.28525      46.20541 
1 1 1 3   -5  24 o 531.859 46.885  359.451   59.586  359.451   59.586  0.0000    0.0000  531.859 46.885  ?       ?       0.000000       46.88464 
1 1 1 3   -5  25 o 354.184 22.839  154.066   19.425  144.364   26.633  165.091   28.394  339.685 32.888  363.513 32.703  -23.82806      46.37940 
1 1 1 3   -5  26 f 476.563 27.534  281.749   31.544  280.391   36.882  285.449   60.878  472.925 32.500  461.239 55.804  11.68610       64.57848 
1 1 1 3   -5  27 o 203.649 33.581  53.483    15.935  0.0000    0.0000  53.483    15.935  ?       ?       203.649 33.581  0.000000       33.58054 
1 1 1 3   -5  28 o 286.632 18.185  101.181   12.519  94.089    19.181  106.443   16.524  271.915 29.701  292.064 23.636  -20.14975      37.95742 
1 1 1 3   -5  29 o 296.970 19.105  109.255   13.625  115.382   20.785  104.639   18.041  300.329 29.028  287.350 26.298  12.97916       39.16907 
1 1 1 3   -5  30 o 316.461 32.713  131.264   24.634  131.264   24.634  0.0000    0.0000  316.461 32.713  ?       ?       0.000000       32.71334 
1 1 1 3   -5  31 o 45.244  20.078  -1.2907   4.3729  -2.0268   4.8498  1.9099    10.112  46.241  20.787  75.392  31.984  -29.15049      38.14539 
1 1 1 3   -5  32 o 221.319 18.359  61.580    9.7215  61.200    14.321  61.904    13.239  214.998 28.276  217.903 25.657  -2.904831      38.18117 
1 1 1 3   -5  33 o 81.679  31.045  7.3961    8.4535  0.0000    0.0000  7.3961    8.4535  ?       ?       81.679  31.045  0.000000       31.04538 
1 1 1 3   -5  34 o 80.785  24.147  8.7101    5.0713  10.199    5.8290  4.0726    10.286  86.834  25.872  77.689  32.569  9.144875       41.59423 
1 1 1 3   -5  35 o 155.160 20.805  31.450    7.5971  39.250    9.1980  14.707    13.476  172.439 22.641  103.002 39.187  69.43654       45.25707 
1 1 1 3   -4  0  o 550.543 26.460  369.966   35.066  0.0000    0.0000  369.966   35.066  ?       ?       550.543 26.460  0.000000       26.46011 
1 1 1 3   -4  1  o 653.959 23.267  520.445   36.675  492.672   56.461  540.717   48.237  632.284 37.151  664.786 30.134  -32.50208      47.83544 
1 1 1 3   -4  2  o 594.973 21.565  430.400   30.925  446.103   47.693  419.009   40.622  602.908 32.891  585.381 28.832  17.52734       43.73879 
1 1 1 3   -4  3  o 560.327 31.794  385.068   42.833  385.068   42.833  0.0000    0.0000  560.327 31.794  ?       ?       0.000000       31.79368 
1 1 1 3   -4  4  o 469.097 20.458  267.549   23.113  319.897   37.669  235.942   29.270  510.836 30.685  439.100 27.753  71.73627       41.37370 
1 1 1 3   -4  5  o 148.779 8.2577  26.825    2.9544  29.762    4.1865  23.911    4.1699  156.502 11.153  140.054 12.463  16.44746       16.72464 
1 1 1 3   -4  6  o 457.211 23.826  254.848   26.209  253.153   37.031  256.549   37.100  453.364 34.082  456.457 33.908  -3.092712      48.07691 
1 1 1 3   -4  7  o 545.528 31.143  364.941   40.846  0.0000    0.0000  364.941   40.846  ?       ?       545.528 31.143  0.000000       31.14319 
1 1 1 3   -4  8  o 415.362 19.407  209.810   19.407  204.788   24.427  218.408   31.957  409.382 24.832  421.268 31.653  -11.88608      40.23118 
1 1 1 3   -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -4  11 o 243.885 11.657  72.161    6.8435  70.633    7.8811  76.845    13.798  241.064 13.597  249.918 23.131  -8.854416      26.83157 
1 1 1 3   -4  12 o 459.239 21.383  257.937   23.643  254.094   38.142  260.335   30.129  450.781 35.330  459.512 27.281  -8.730957      44.63698 
1 1 1 3   -4  13 o 655.281 37.213  538.386   58.630  0.0000    0.0000  538.386   58.630  ?       ?       655.281 37.213  0.000000       37.21324 
1 1 1 3   -4  14 o 372.427 16.954  168.935   15.204  195.645   27.635  157.341   18.207  397.575 28.990  358.500 21.130  39.07504       35.87358 
1 1 1 3   -4  15 o 205.649 13.076  51.433    6.4586  52.045    8.7331  50.694    9.5952  206.240 17.711  203.180 19.813  3.060562       26.57455 
1 1 1 3   -4  16 o 442.260 19.252  237.936   20.507  249.396   36.275  232.554   24.861  449.315 33.686  436.356 23.688  12.95871       41.18101 
1 1 1 3   -4  17 o 422.573 31.537  219.422   31.942  219.422   31.942  0.0000    0.0000  422.573 31.537  ?       ?       0.000000       31.53736 
1 1 1 3   -4  18 o 444.661 24.987  241.058   26.716  223.618   36.578  261.002   39.115  425.947 35.904  460.510 35.455  -34.56241      50.45958 
1 1 1 3   -4  19 o 453.356 24.333  250.431   26.535  243.050   36.237  258.965   38.963  444.629 34.016  458.682 35.461  -14.05295      49.13845 
1 1 1 3   -4  20 o 362.151 30.738  161.290   26.621  0.0000    0.0000  161.290   26.621  ?       ?       362.151 30.738  0.000000       30.73816 
1 1 1 3   -4  21 o 437.938 21.475  233.598   22.636  212.724   35.651  247.697   29.299  414.473 35.985  449.822 27.106  -35.34903      45.05133 
1 1 1 3   -4  22 o 629.587 33.147  488.226   50.204  489.924   68.813  486.293   73.409  625.016 45.924  620.885 49.380  4.130493       67.43445 
1 1 1 3   -4  23 o 707.211 55.193  640.680   93.489  640.680   93.489  0.0000    0.0000  707.211 55.193  ?       ?       0.000000       55.19259 
1 1 1 3   -4  24 o 288.764 20.585  102.079   14.257  105.767   19.025  97.356    21.531  292.456 27.259  279.046 32.572  13.41000       42.47282 
1 1 1 3   -4  25 o 170.864 20.062  36.096    8.1183  35.863    10.126  36.514    13.584  169.076 25.607  168.365 34.577  0.7101593      43.02632 
1 1 1 3   -4  26 o 202.377 23.215  50.965    11.137  0.0000    0.0000  50.965    11.137  ?       ?       202.377 23.215  0.000000       23.21498 
1 1 1 3   -4  27 o 130.988 19.920  21.507    6.1011  21.220    7.2035  22.236    11.476  129.105 23.994  130.143 35.534  -1.037445      42.87597 
1 1 1 3   -4  28 o 238.260 20.472  70.506    11.662  74.751    14.896  63.785    18.745  243.453 25.732  219.961 36.583  23.49211       44.72659 
1 1 1 3   -4  29 o 338.664 35.220  150.599   28.376  150.599   28.376  0.0000    0.0000  338.664 35.220  ?       ?       0.000000       35.22005 
1 1 1 3   -4  30 o 460.604 31.744  276.588   35.084  288.982   47.251  261.361   52.375  456.676 43.377  422.106 52.529  34.57056       68.12385 
1 1 1 3   -4  31 o 248.131 20.988  77.768    12.455  74.563    16.233  82.355    19.419  238.409 28.786  247.477 33.351  -9.067963      44.05540 
1 1 1 3   -4  32 o 148.215 36.256  31.341    12.865  0.0000    0.0000  31.341    12.865  ?       ?       148.215 36.256  0.000000       36.25575 
1 1 1 3   -4  33 o 78.998  22.604  8.2440    4.5290  7.0102    5.3894  11.210    8.3558  74.684  25.204  92.062  31.380  -17.37819      40.24878 
1 1 1 3   -4  34 o 40.003  18.180  -1.9484   3.8303  -0.9315   4.2467  -6.3844   8.8696  44.836  19.847  56.367  26.335  -11.53103      32.97606 
1 1 1 3   -3  0  o 219.928 11.207  58.631    5.9310  50.714    10.224  62.646    7.2812  203.313 21.138  227.163 13.335  -23.84908      24.99322 
1 1 1 3   -3  1  o 399.840 16.269  193.955   15.672  188.919   22.161  198.993   22.165  393.544 23.431  404.043 22.815  -10.49899      32.70382 
1 1 1 3   -3  2  o 451.628 22.239  248.360   24.173  236.689   35.594  258.351   32.933  438.343 33.897  459.072 29.877  -20.72903      45.18438 
1 1 1 3   -3  3  o 205.219 20.329  51.599    9.9398  51.599    9.9398  0.0000    0.0000  205.219 20.329  ?       ?       0.000000       20.32914 
1 1 1 3   -3  4  o 333.728 18.918  135.487   15.180  198.207   25.233  99.915    19.003  402.636 26.099  284.944 27.984  117.6917       38.26527 
1 1 1 3   -3  5  o 497.016 19.763  300.150   23.667  301.581   28.380  296.881   42.885  497.493 23.698  490.468 36.478  7.024719       43.49991 
1 1 1 3   -3  6  o 464.706 34.604  266.081   38.544  0.0000    0.0000  266.081   38.544  ?       ?       464.706 34.604  0.000000       34.60369 
1 1 1 3   -3  7  o 392.538 21.125  187.602   19.946  184.194   28.102  191.063   28.316  387.199 30.304  394.471 29.957  -7.272156      42.61151 
1 1 1 3   -3  8  o 652.567 29.263  521.166   45.985  511.667   58.578  536.421   74.234  643.628 37.865  654.985 47.263  -11.35693      60.56026 
1 1 1 3   -3  9  o 619.297 44.635  479.265   66.288  479.265   66.288  0.0000    0.0000  619.297 44.635  ?       ?       0.000000       44.63534 
1 1 1 3   -3  10 o 766.052 38.423  728.273   70.834  726.785   99.758  729.785   100.596 754.510 55.146  755.795 55.519  -1.285278      78.25207 
1 1 1 3   -3  11 o 197.321 11.555  47.289    5.4804  44.399    6.5064  54.347    10.168  190.865 14.222  210.350 20.273  -19.48492      24.76422 
1 1 1 3   -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -3  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -3  14 f 345.017 20.681  145.667   17.148  153.032   23.662  137.522   24.885  351.686 28.102  332.257 31.395  19.42917       42.13531 
1 1 1 3   -3  15 o 228.094 14.816  63.338    8.1147  51.447    11.637  74.593    11.322  203.910 24.103  246.968 19.138  -43.05826      30.77684 
1 1 1 3   -3  16 o 151.106 21.854  28.323    7.7410  28.323    7.7410  0.0000    0.0000  151.106 21.854  ?       ?       0.000000       21.85355 
1 1 1 3   -3  17 f 205.575 16.036  51.482    7.8956  57.512    10.544  43.784    11.914  216.784 20.385  187.740 27.066  29.04385       33.88378 
1 1 1 3   -3  18 o 513.855 28.081  322.406   34.704  333.720   47.808  309.804   50.456  520.305 38.328  500.108 42.183  20.19736       56.99513 
1 1 1 3   -3  19 o 344.544 25.979  145.187   21.450  0.0000    0.0000  145.187   21.450  ?       ?       344.544 25.979  0.000000       25.97890 
1 1 1 3   -3  20 o 1016.45 44.034  1280.55   107.800 1278.47   170.558 1281.94   139.109 994.790 71.494  1007.89 57.406  -13.10394      91.68877 
1 1 1 3   -3  21 o 439.957 24.845  236.518   26.282  212.024   35.444  266.435   39.171  413.721 35.839  464.302 35.207  -50.58176      50.23898 
1 1 1 3   -3  22 o 652.775 47.875  536.445   74.924  536.445   74.924  0.0000    0.0000  652.775 47.875  ?       ?       0.000000       47.87506 
1 1 1 3   -3  23 o 222.964 18.703  60.826    9.9748  61.032    12.193  60.407    17.343  222.583 23.022  218.914 33.911  3.668274       40.98806 
1 1 1 3   -3  24 f 278.474 16.570  94.522    11.089  99.195    17.683  91.493    14.237  283.313 26.148  272.995 21.782  10.31812       34.03190 
1 1 1 3   -3  25 o 137.811 33.520  24.576    11.044  0.0000    0.0000  24.576    11.044  ?       ?       137.811 33.520  0.000000       33.52019 
1 1 1 3   -3  26 o 358.263 24.153  158.868   20.769  163.873   27.722  152.466   31.354  360.494 32.191  344.592 38.337  15.90256       50.06023 
1 1 1 3   -3  27 o 120.158 20.473  18.219    5.7262  20.370    6.8505  13.233    10.432  126.518 23.286  104.276 35.066  22.24163       42.09326 
1 1 1 3   -3  28 o 209.294 25.323  55.466    12.535  55.466    12.535  0.0000    0.0000  209.294 25.323  ?       ?       0.000000       25.32263 
1 1 1 3   -3  29 o 385.162 26.204  188.024   24.221  196.032   32.448  177.947   36.399  386.117 35.195  361.129 42.566  24.98880       55.23152 
1 1 1 3   -3  30 o 116.887 21.298  17.563    5.7887  24.034    6.8692  1.7078    10.752  137.154 21.447  77.236  32.882  59.91855       39.25782 
1 1 1 3   -3  31 o 179.098 33.887  43.974    14.116  0.0000    0.0000  43.974    14.116  ?       ?       179.098 33.887  0.000000       33.88678 
1 1 1 3   -3  32 o 100.525 20.930  13.234    4.9141  9.1897    5.7074  24.826    9.6624  83.597  25.749  134.130 30.527  -50.53271      39.93626 
1 1 1 3   -3  33 o 132.011 19.280  22.452    5.9634  26.323    7.1192  13.350    10.918  142.150 21.408  99.734  35.735  42.41599       41.65693 
1 1 1 3   -3  34 o 284.858 39.643  121.891   26.526  121.891   26.526  0.0000    0.0000  284.858 39.643  ?       ?       0.000000       39.64340 
1 1 1 3   -2  0  o 838.875 36.744  865.742   74.234  844.858   95.131  898.261   118.706 823.197 48.076  842.409 58.735  -19.21124      75.90246 
1 1 1 3   -2  1  o 427.300 19.116  221.872   19.670  225.220   24.855  216.261   32.176  429.694 24.056  419.344 32.024  10.35077       40.05281 
1 1 1 3   -2  2  o 807.254 57.710  823.851   111.730 823.851   111.730 0.0000    0.0000  807.254 57.710  ?       ?       0.000000       57.71024 
1 1 1 3   -2  3  o 615.393 30.830  463.842   45.658  566.140   64.582  361.616   64.559  676.927 39.691  536.504 50.434  140.4226       64.17980 
1 1 1 3   -2  4  o 792.000 39.058  773.787   74.451  781.791   105.303 765.787   105.275 787.448 55.752  778.949 56.362  8.499268       79.27721 
1 1 1 3   -2  5  o 532.333 38.890  350.465   49.636  0.0000    0.0000  350.465   49.636  ?       ?       532.333 38.890  0.000000       38.88987 
1 1 1 3   -2  6  o 387.983 20.858  183.245   19.465  185.702   27.519  180.785   27.538  388.964 29.525  383.654 29.968  5.309479       42.06946 
1 1 1 3   -2  7  o 682.267 33.930  571.584   55.713  561.811   78.660  581.423   78.921  670.315 48.944  682.311 48.221  -11.99622      68.70803 
1 1 1 3   -2  8  o 531.151 39.009  349.527   49.674  349.527   49.674  0.0000    0.0000  531.151 39.009  ?       ?       0.000000       39.00917 
1 1 1 3   -2  9  o 833.720 59.991  889.432   119.943 889.432   119.943 0.0000    0.0000  833.720 59.991  ?       ?       0.000000       59.99120 
1 1 1 3   -2  10 o 829.800 36.516  852.416   72.974  799.051   93.139  937.254   117.435 795.672 48.720  855.024 57.220  -59.35168      75.15121 
1 1 1 3   -2  11 o 250.229 13.157  76.067    7.9203  75.964    9.5467  76.294    14.187  249.691 15.920  248.801 23.912  0.8906860      28.72702 
1 1 1 3   -2  12 o 684.016 51.654  604.625   84.670  0.0000    0.0000  604.625   84.670  ?       ?       684.016 51.654  0.000000       51.65386 
1 1 1 3   -2  13 o 386.265 19.165  182.224   17.816  206.808   28.632  166.691   22.758  408.511 29.224  367.637 25.805  40.87378       38.98697 
1 1 1 3   -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -2  16 o 408.362 22.430  203.339   22.029  195.352   30.106  212.542   32.317  398.270 31.569  415.286 32.492  -17.01633      45.30303 
1 1 1 3   -2  17 o 158.238 15.129  30.581    5.7093  29.132    7.7481  32.301    8.4452  153.472 21.501  161.629 22.231  -8.156937      30.92717 
1 1 1 3   -2  18 o 85.688  26.015  8.9698    5.8531  0.0000    0.0000  8.9698    5.8531  ?       ?       85.688  26.015  0.000000       26.01493 
1 1 1 3   -2  19 o 342.962 20.362  143.168   16.784  141.437   22.428  145.372   25.303  339.703 27.584  343.793 30.812  -4.090210      41.35502 
1 1 1 3   -2  20 o 883.434 45.610  970.887   96.948  970.135   135.071 971.686   139.234 870.194 64.757  869.253 66.860  0.9408569      93.07951 
1 1 1 3   -2  21 o 692.983 38.569  594.588   64.273  601.447   89.194  587.179   92.698  688.784 54.071  678.669 57.105  10.11481       78.64288 
1 1 1 3   -2  22 o 371.955 31.406  170.985   27.939  170.985   27.939  0.0000    0.0000  371.955 31.406  ?       ?       0.000000       31.40595 
1 1 1 3   -2  23 o 563.162 31.740  391.733   42.979  402.626   58.943  379.368   62.802  565.407 43.515  546.240 48.114  19.16687       64.87308 
1 1 1 3   -2  24 o 187.185 19.150  43.108    8.5320  47.423    11.159  37.036    13.238  195.392 24.171  170.093 33.429  25.29918       41.25193 
1 1 1 3   -2  25 o 245.518 24.962  74.890    14.590  69.482    32.142  76.294    16.375  224.062 58.720  246.958 27.955  -22.89638      65.03517 
1 1 1 3   -2  26 o 215.454 19.440  57.290    10.003  65.729    12.863  44.377    15.911  229.792 23.518  184.026 37.096  45.76596       43.92253 
1 1 1 3   -2  27 o 204.729 18.110  51.769    8.8589  52.743    11.465  50.325    13.956  205.080 23.585  197.972 30.151  7.107391       38.27978 
1 1 1 3   -2  28 o 199.840 24.532  50.596    11.588  50.596    11.588  0.0000    0.0000  199.840 24.532  ?       ?       0.000000       24.53211 
1 1 1 3   -2  29 o 313.217 18.712  121.749   14.085  148.742   23.962  107.500   17.410  339.692 29.512  291.129 25.012  48.56277       38.68533 
1 1 1 3   -2  30 o 217.517 32.099  63.043    16.350  0.0000    0.0000  63.043    16.350  ?       ?       217.517 32.099  0.000000       32.09903 
1 1 1 3   -2  31 o 49.027  19.482  1.7267    3.4464  0.7052    3.8279  6.0985    7.9189  47.509  19.889  77.844  29.933  -30.33463      35.93856 
1 1 1 3   -2  32 o 233.806 18.177  68.982    10.180  78.880    14.700  59.863    14.111  245.413 25.167  211.320 28.375  34.09268       37.92794 
1 1 1 3   -2  33 o 223.852 27.767  67.651    14.685  67.651    14.685  0.0000    0.0000  223.852 27.767  ?       ?       0.000000       27.76695 
1 1 1 3   -2  34 o 362.208 27.539  177.504   23.901  188.251   33.260  166.027   34.371  353.769 39.622  322.927 45.333  30.84192       60.20767 
1 1 1 3   -1  0  o 284.470 16.131  98.322    11.033  101.314   15.593  95.323    15.614  287.892 22.616  279.073 23.390  8.819458       32.53514 
1 1 1 3   -1  1  o 235.274 14.992  67.281    8.4712  67.281    8.4712  0.0000    0.0000  235.274 14.992  ?       ?       0.000000       14.99184 
1 1 1 3   -1  2  o 262.475 10.480  83.412    6.6275  91.277    7.7089  61.128    12.976  274.497 11.659  222.860 24.522  51.63643       27.15235 
1 1 1 3   -1  3  o 1044.06 51.348  1363.43   129.030 1394.64   182.482 1332.22   182.471 1037.49 73.327  1012.13 75.213  25.35883       105.0418 
1 1 1 3   -1  4  o 559.912 40.685  388.394   54.621  0.0000    0.0000  388.394   54.621  ?       ?       559.912 40.685  0.000000       40.68500 
1 1 1 3   -1  5  o 334.820 18.735  136.355   15.083  138.016   21.314  134.688   21.348  335.599 26.522  331.429 26.911  4.169800       37.78442 
1 1 1 3   -1  6  f 742.770 36.658  679.080   65.534  640.912   92.662  717.276   92.695  713.434 54.204  756.683 51.040  -43.24908      74.45239 
1 1 1 3   -1  7  o 830.119 40.841  851.877   81.599  831.814   115.242 872.048   115.555 809.790 59.359  830.111 58.025  -20.32129      83.00822 
1 1 1 3   -1  8  o 906.051 64.938  1054.84   141.104 1054.84   141.104 0.0000    0.0000  906.051 64.938  ?       ?       0.000000       64.93752 
1 1 1 3   -1  9  o 213.714 14.895  55.594    7.6371  54.411    10.423  56.965    11.222  210.585 20.772  215.330 21.890  -4.744659      30.17742 
1 1 1 3   -1  10 o 307.246 17.976  115.021   13.275  123.403   18.236  105.572   19.363  317.161 23.994  292.385 27.764  24.77615       36.69511 
1 1 1 3   -1  11 o 666.618 48.308  566.886   77.219  0.0000    0.0000  566.886   77.219  ?       ?       666.618 48.308  0.000000       48.30827 
1 1 1 3   -1  12 o 76.252  15.108  7.3042    2.6828  13.603    3.7164  0.4492    3.8769  104.796 15.126  47.723  20.000  57.07277       25.07590 
1 1 1 3   -1  13 o 240.377 16.659  70.559    9.6080  78.326    12.985  61.163    14.283  252.396 21.515  221.482 27.287  30.91466       34.74907 
1 1 1 3   -1  14 f 714.940 51.617  655.150   88.493  655.150   88.493  0.0000    0.0000  714.940 51.617  ?       ?       0.000000       51.61683 
1 1 1 3   -1  15 o 659.157 33.404  535.629   52.985  535.414   73.525  535.861   76.424  652.457 46.992  651.633 48.936  0.8236694      67.84510 
1 1 1 3   -1  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   -1  18 o 79.501  25.107  7.5664    5.3905  9.2080    13.732  7.2674    5.8609  103.540 39.517  79.317  26.275  24.22256       47.45508 
1 1 1 3   -1  19 o 670.034 32.590  550.223   52.560  529.716   72.887  572.441   75.864  652.294 46.590  678.195 46.618  -25.90100      65.90815 
1 1 1 3   -1  20 o 622.486 30.730  475.114   46.040  433.220   63.583  521.289   66.753  589.081 45.050  647.421 42.950  -58.33990      62.24274 
1 1 1 3   -1  21 o 724.745 55.264  668.118   95.967  668.118   95.967  0.0000    0.0000  724.745 55.264  ?       ?       0.000000       55.26411 
1 1 1 3   -1  22 f 553.246 30.168  376.626   40.142  351.812   55.323  404.216   58.335  529.167 43.693  567.835 42.869  -38.66815      61.21182 
1 1 1 3   -1  23 o 449.842 24.947  248.250   26.987  257.841   41.853  241.424   35.306  453.518 38.592  440.801 33.426  12.71716       51.05489 
1 1 1 3   -1  24 o 238.043 27.815  70.696    15.684  0.0000    0.0000  70.696    15.684  ?       ?       238.043 27.815  0.000000       27.81547 
1 1 1 3   -1  25 o 210.042 17.696  54.187    8.8901  54.110    11.658  54.294    13.742  208.523 23.571  207.588 28.144  0.9353790      36.71074 
1 1 1 3   -1  26 o 303.349 23.112  114.157   16.799  138.663   22.796  85.033    24.851  332.171 28.708  253.601 42.063  78.56987       50.92569 
1 1 1 3   -1  27 o 226.134 25.384  64.510    13.619  64.510    13.619  0.0000    0.0000  226.134 25.384  ?       ?       0.000000       25.38366 
1 1 1 3   -1  28 o 307.595 22.914  118.604   16.894  123.839   23.169  112.662   24.686  309.424 31.452  292.242 35.731  17.18118       47.60215 
1 1 1 3   -1  29 o 386.196 27.248  190.901   25.242  219.278   39.421  171.182   32.862  399.749 41.448  355.387 38.938  44.36139       56.86927 
1 1 1 3   -1  30 o 74.772  27.775  5.9679    6.6832  1.8502    19.869  6.4932    7.0967  98.574  43.310  77.348  28.642  21.22587       51.92459 
1 1 1 3   -1  31 o 67.661  20.161  5.8703    3.5396  6.8831    3.9625  1.8717    7.8737  72.875  21.232  67.383  28.386  5.491745       35.44818 
1 1 1 3   -1  32 o 39.691  17.739  -1.2262   3.4757  -1.2262   3.4757  0.0000    0.0000  39.691  17.739  ?       ?       0.000000       17.73862 
1 1 1 3   -1  33 o 150.270 17.771  28.856    6.3224  30.658    8.2231  26.250    9.8878  152.202 23.104  136.155 30.803  16.04720       38.50488 
1 1 1 3   0   0  o 16.046  7.2299  -0.3120   0.5905  -0.3120   0.5905  0.0000    0.0000  16.046  7.2299  ?       ?       0.000000       7.229880 
1 1 1 3   0   1  o 176.773 9.0776  37.860    3.8611  50.257    5.4962  25.781    5.4254  203.570 11.227  145.068 15.743  58.50204       19.33606 
1 1 1 3   0   2  o 213.273 9.6583  55.085    4.9601  53.940    5.7230  58.540    9.9431  210.915 11.280  218.897 19.003  -7.982391      22.09879 
1 1 1 3   0   3  o 1136.07 83.369  1704.11   227.068 0.0000    0.0000  1704.11   227.068 ?       ?       1136.07 83.369  0.000000       83.36937 
1 1 1 3   0   4  o 169.794 12.803  35.072    5.2097  36.476    7.3691  33.669    7.3663  172.553 17.951  165.590 18.756  6.962860       25.96233 
1 1 1 3   0   5  o 846.847 41.683  887.089   84.959  887.970   120.139 886.208   120.160 836.686 59.872  835.801 59.947  0.8845825      84.72491 
1 1 1 3   0   6  o 988.853 48.630  1219.07   115.739 1195.90   163.652 1242.25   163.707 962.440 70.930  982.266 69.481  -19.82642      99.29107 
1 1 1 3   0   7  o 837.618 60.132  892.032   120.791 892.032   120.791 0.0000    0.0000  837.618 60.132  ?       ?       0.000000       60.13241 
1 1 1 3   0   8  o 870.863 42.962  942.595   90.049  944.538   126.768 940.617   127.936 858.971 61.537  856.582 62.290  2.388733       87.56097 
1 1 1 3   0   9  o 245.195 18.625  73.410    10.943  74.934    18.372  72.572    13.623  245.135 31.792  242.961 23.518  2.174362       39.54524 
1 1 1 3   0   10 o 445.460 34.811  246.687   37.140  0.0000    0.0000  246.687   37.140  ?       ?       445.460 34.811  0.000000       34.81103 
1 1 1 3   0   11 o 275.073 17.120  92.331    11.313  96.614    15.294  87.157    16.811  280.262 22.801  265.183 26.618  15.07904       35.04865 
1 1 1 3   0   12 o 387.383 21.591  183.877   20.112  201.731   27.457  163.205   29.544  403.693 28.353  360.762 34.334  42.93137       44.52779 
1 1 1 3   0   13 o 669.266 49.682  575.254   79.703  575.254   79.703  0.0000    0.0000  669.266 49.682  ?       ?       0.000000       49.68241 
1 1 1 3   0   14 o 355.823 30.318  156.671   25.797  156.671   25.797  0.0000    0.0000  355.823 30.318  ?       ?       0.000000       30.31837 
1 1 1 3   0   15 o 163.753 14.584  32.728    5.7053  30.228    7.4378  36.301    8.8927  156.499 20.153  171.419 21.994  -14.91930      29.83106 
1 1 1 3   0   16 o 455.934 24.566  253.478   26.940  255.423   37.034  251.291   39.262  455.633 33.910  451.280 36.344  4.352295       49.70727 
1 1 1 3   0   17 o 662.801 50.149  547.559   79.651  0.0000    0.0000  547.559   79.651  ?       ?       662.801 50.149  0.000000       50.14884 
1 1 1 3   0   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   0   19 o 362.410 20.438  159.901   17.810  154.676   24.253  166.016   26.237  354.982 28.540  367.571 29.822  -12.58884      41.27819 
1 1 1 3   0   20 o 293.485 26.402  105.871   18.507  105.871   18.507  0.0000    0.0000  293.485 26.402  ?       ?       0.000000       26.40218 
1 1 1 3   0   21 o 299.072 19.165  109.069   13.765  112.471   18.654  105.002   20.395  302.507 25.788  291.428 29.388  11.07901       39.09823 
1 1 1 3   0   22 o 177.280 15.409  38.395    6.5294  39.799    8.4423  36.304    10.300  179.842 19.770  170.483 25.834  9.358978       32.53068 
1 1 1 3   0   23 o 115.720 26.750  17.076    7.3239  0.0000    0.0000  17.076    7.3239  ?       ?       115.720 26.750  0.000000       26.75038 
1 1 1 3   0   24 o 671.530 38.864  570.265   62.738  523.168   88.393  618.075   89.060  624.717 59.319  684.735 54.319  -60.01825      80.43160 
1 1 1 3   0   25 o 505.530 31.371  320.749   38.099  348.518   53.702  292.608   54.060  518.291 43.314  470.758 48.248  47.53296       64.83816 
1 1 1 3   0   26 o 272.180 26.915  93.175    17.455  93.175    17.455  0.0000    0.0000  272.180 26.915  ?       ?       0.000000       26.91518 
1 1 1 3   0   27 o 99.023  21.397  12.588    4.9657  11.940    5.3044  17.178    14.122  96.139  23.135  117.349 40.764  -21.20940      46.87119 
1 1 1 3   0   28 o 42.416  17.355  0.8312    2.8240  3.0708    3.2973  -5.3326   5.4701  54.222  19.612  43.736  20.513  10.48535       28.37985 
1 1 1 3   0   29 o 156.825 24.338  31.733    8.9163  0.0000    0.0000  31.733    8.9163  ?       ?       156.825 24.338  0.000000       24.33845 
1 1 1 3   0   30 o 252.775 20.569  80.785    12.444  92.316    17.796  69.753    17.407  265.237 28.225  227.213 32.671  38.02354       43.17456 
1 1 1 3   0   31 f 134.620 15.788  22.791    5.0338  27.764    6.6132  15.941    7.7618  147.514 19.011  107.756 29.141  39.75824       34.79350 
1 1 1 3   0   32 f 232.577 26.761  72.177    14.752  72.177    14.752  0.0000    0.0000  232.577 26.761  ?       ?       0.000000       26.76062 
1 1 1 3   0   33 o 44.729  18.721  0.7141    3.3902  3.8032    4.1736  -5.2772   5.8124  59.303  21.964  44.749  21.038  14.55464       30.41413 
1 1 1 3   1   0  o 224.134 14.207  61.041    7.6482  93.205    12.765  43.030    9.5525  276.553 19.240  187.031 21.549  89.52187       28.88795 
1 1 1 3   1   1  o 331.593 13.178  133.234   10.529  135.492   12.488  127.681   19.581  334.152 15.522  322.928 25.318  11.22336       29.69699 
1 1 1 3   1   2  o 917.968 51.221  1054.56   113.066 0.0000    0.0000  1054.56   113.066 ?       ?       917.968 51.221  0.000000       51.22127 
1 1 1 3   1   3  o 592.325 42.150  435.255   59.882  0.0000    0.0000  435.255   59.882  ?       ?       592.325 42.150  0.000000       42.15047 
1 1 1 3   1   4  o 174.199 12.412  36.889    5.1859  38.030    7.3229  35.740    7.3452  176.301 17.433  170.765 18.091  5.536224       25.12362 
1 1 1 3   1   5  f 695.065 34.377  593.456   57.508  626.297   81.299  560.567   81.358  708.444 47.813  668.676 50.777  39.76831       69.74524 
1 1 1 3   1   6  o 632.495 45.455  498.202   68.947  498.202   68.947  0.0000    0.0000  632.495 45.455  ?       ?       0.000000       45.45496 
1 1 1 3   1   7  o 723.308 36.052  644.637   62.757  648.976   88.282  640.203   89.230  718.395 51.238  712.963 52.202  5.432190       73.14580 
1 1 1 3   1   8  o 190.566 13.942  44.204    6.3699  45.111    8.4188  42.989    9.7423  191.940 18.393  186.738 22.033  5.201965       28.70109 
1 1 1 3   1   9  o 284.859 25.771  99.918    17.532  0.0000    0.0000  99.918    17.532  ?       ?       284.859 25.771  0.000000       25.77111 
1 1 1 3   1   10 o 652.346 34.831  528.735   54.658  573.307   75.763  480.360   78.930  671.656 47.020  609.550 54.200  62.10504       71.75302 
1 1 1 3   1   11 o 341.158 21.716  142.701   17.794  151.829   22.017  125.511   30.213  350.738 26.190  313.689 40.866  37.04880       48.53807 
1 1 1 3   1   12 o 97.212  12.376  11.634    2.8387  9.7779    3.5833  14.761    4.6516  88.151  17.455  108.667 18.385  -20.51566      25.35183 
1 1 1 3   1   13 f 672.314 50.094  578.164   80.725  578.164   80.725  0.0000    0.0000  672.314 50.094  ?       ?       0.000000       50.09428 
1 1 1 3   1   14 o 631.450 32.291  491.148   49.063  495.023   68.324  487.023   70.499  627.894 45.378  621.732 47.323  6.161011       65.56445 
1 1 1 3   1   15 o 1521.53 76.360  3017.98   279.600 2904.30   394.333 3132.91   396.503 1426.91 115.454 1490.82 110.960 -63.90833      160.1301 
1 1 1 3   1   16 o 545.819 44.361  369.767   57.953  0.0000    0.0000  369.767   57.953  ?       ?       545.819 44.361  0.000000       44.36145 
1 1 1 3   1   17 o 279.782 18.361  95.237    12.334  94.288    16.948  96.306    17.983  277.351 25.600  280.104 26.924  -2.753479      37.15134 
1 1 1 3   1   18 o 854.301 44.476  904.198   91.416  889.115   129.011 919.409   129.554 835.498 64.457  850.280 63.572  -14.78235      90.53207 
1 1 1 3   1   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   1   20 o 735.192 77.630  719.492   135.710 719.492   135.710 0.0000    0.0000  735.192 77.630  ?       ?       0.000000       77.63047 
1 1 1 3   1   21 f 554.487 30.607  378.396   40.814  365.216   57.766  391.534   57.673  538.862 44.809  558.891 43.075  -20.02985      62.15544 
1 1 1 3   1   22 o 593.227 43.354  443.519   61.663  0.0000    0.0000  443.519   61.663  ?       ?       593.227 43.354  0.000000       43.35400 
1 1 1 3   1   23 o 74.299  15.844  6.9603    2.7552  6.9812    3.2191  6.9033    5.3274  74.269  18.118  76.450  25.038  -2.181206      30.90535 
1 1 1 3   1   24 o 114.130 15.400  16.125    4.1350  16.913    5.3185  14.922    6.5749  116.089 19.679  107.921 25.620  8.168564       32.30565 
1 1 1 3   1   25 o 148.395 21.814  27.632    7.5821  27.632    7.5821  0.0000    0.0000  148.395 21.814  ?       ?       0.000000       21.81424 
1 1 1 3   1   26 o 108.138 16.394  14.617    4.1459  14.266    5.4787  15.087    6.3419  105.523 22.209  108.067 24.830  -2.544815      33.31357 
1 1 1 3   1   27 o 322.166 20.381  128.983   15.771  135.129   22.835  123.378   21.807  324.854 29.435  310.292 29.464  14.56210       41.64808 
1 1 1 3   1   28 o 342.358 28.014  150.438   22.953  0.0000    0.0000  150.438   22.953  ?       ?       342.358 28.014  0.000000       28.01444 
1 1 1 3   1   29 o 262.334 19.126  86.154    12.030  89.103    17.593  83.564    16.486  261.411 28.329  253.715 27.347  7.696136       39.37457 
1 1 1 3   1   30 o 146.943 15.752  27.032    5.5010  35.695    7.5770  17.376    7.9993  167.803 19.039  112.891 29.150  54.91190       34.81666 
1 1 1 3   1   31 o 48.275  19.008  1.8268    3.2532  1.8268    3.2532  0.0000    0.0000  48.275  19.008  ?       ?       0.000000       19.00795 
1 1 1 3   1   32 o 127.178 15.780  20.494    4.7412  22.664    6.2248  17.495    7.3169  131.978 20.176  112.527 27.231  19.45059       33.89080 
1 1 1 3   2   0  o 799.897 30.008  782.412   57.846  877.756   102.088 737.322   70.204  837.519 50.727  773.594 37.703  63.92499       63.20428 
1 1 1 3   2   1  o 616.544 34.684  467.391   51.418  498.370   89.879  452.319   62.690  625.543 60.259  603.417 43.321  22.12543       74.21519 
1 1 1 3   2   2  o 721.958 49.381  651.720   85.552  0.0000    0.0000  651.720   85.552  ?       ?       721.958 49.381  0.000000       49.38118 
1 1 1 3   2   3  o 715.815 34.397  629.349   59.269  623.477   83.283  635.375   84.364  706.187 49.156  712.838 49.326  -6.650635      69.63722 
1 1 1 3   2   4  o 173.249 11.262  36.444    4.6849  32.074    6.2962  41.864    7.0122  161.914 16.330  185.261 15.830  -23.34677      22.74297 
1 1 1 3   2   5  o 875.940 62.768  977.495   131.858 977.495   131.858 0.0000    0.0000  875.940 62.768  ?       ?       0.000000       62.76809 
1 1 1 3   2   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   2   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   2   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   2   9  o 376.026 53.468  183.510   47.173  0.0000    0.0000  183.510   47.173  ?       ?       376.026 53.468  0.000000       53.46833 
1 1 1 3   2   10 o 597.656 38.483  448.306   55.232  504.234   65.933  316.723   101.132 630.638 43.573  460.402 94.164  170.2352       103.7572 
1 1 1 3   2   11 o 425.584 23.081  222.256   23.626  226.842   32.822  217.324   34.036  426.768 32.091  416.838 34.120  9.930115       46.84016 
1 1 1 3   2   12 f 407.849 32.775  207.113   32.000  207.113   32.000  0.0000    0.0000  407.849 32.775  ?       ?       0.000000       32.77484 
1 1 1 3   2   13 o 152.450 12.841  28.341    4.6821  29.684    6.2988  26.683    6.9996  155.461 17.062  146.739 20.301  8.721878       26.51928 
1 1 1 3   2   14 o 283.576 17.198  97.849    11.719  90.600    16.446  105.326   16.703  271.522 25.382  293.222 23.800  -21.70071      34.79487 
1 1 1 3   2   15 o 598.329 44.578  444.627   63.930  0.0000    0.0000  444.627   63.930  ?       ?       598.329 44.578  0.000000       44.57758 
1 1 1 3   2   16 o 194.983 14.848  46.266    6.9370  40.675    10.274  50.949    9.4040  181.452 24.045  204.136 19.311  -22.68376      30.83968 
1 1 1 3   2   17 o 879.713 49.713  962.985   105.153 935.296   179.613 977.424   129.704 839.229 90.057  879.429 61.478  -40.20050      109.0401 
1 1 1 3   2   18 o 466.293 40.500  269.905   45.141  269.905   45.141  0.0000    0.0000  466.293 40.500  ?       ?       0.000000       40.50029 
1 1 1 3   2   19 o 297.116 18.187  107.479   12.984  96.627    18.720  117.537   18.023  279.944 28.077  309.765 24.294  -29.82141      37.12826 
1 1 1 3   2   20 o 371.788 35.798  171.868   31.735  135.710   49.613  196.908   41.287  318.724 66.624  395.383 43.997  -76.65955      79.84038 
1 1 1 3   2   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   2   22 o 127.297 13.735  19.871    4.1545  17.565    5.6512  22.583    6.1285  118.407 20.511  134.855 19.380  -16.44794      28.21865 
1 1 1 3   2   23 o 296.692 23.075  108.533   16.398  76.875    38.614  115.498   18.113  233.910 65.690  305.645 24.758  -71.73526      70.20050 
1 1 1 3   2   24 o 241.780 27.197  73.296    15.600  73.296    15.600  0.0000    0.0000  241.780 27.197  ?       ?       0.000000       27.19699 
1 1 1 3   2   25 o 187.719 14.928  43.226    6.7096  41.079    9.8021  45.119    9.2038  181.003 22.946  190.552 20.320  -9.548920      30.64997 
1 1 1 3   2   26 o 89.218  16.345  10.046    3.3908  10.220    4.5300  9.8255    5.1136  89.144  21.334  87.380  23.662  1.764099       31.85957 
1 1 1 3   2   27 o 160.407 19.382  32.263    7.3540  0.0000    0.0000  32.263    7.3540  ?       ?       160.407 19.382  0.000000       19.38241 
1 1 1 3   2   28 o 193.085 16.206  46.251    7.4850  53.403    11.034  40.154    10.188  205.062 22.665  176.739 24.537  28.32339       33.40298 
1 1 1 3   2   29 o 116.108 14.516  16.844    3.9804  15.179    5.4519  18.745    5.8248  107.996 21.664  120.631 20.749  -12.63490      29.99747 
1 1 1 3   2   30 o 119.346 49.504  16.947    23.398  16.947    23.398  0.0000    0.0000  119.346 49.504  ?       ?       0.000000       49.50415 
1 1 1 3   2   31 o 78.281  18.415  8.0144    3.4216  7.2165    4.9554  8.7414    4.7302  74.818  24.122  81.107  23.065  -6.288567      33.37485 
1 1 1 3   2   32 o 65.346  20.801  5.4610    3.6936  4.1204    5.8480  6.3507    4.7641  65.526  25.578  70.741  23.696  -5.214668      34.86740 
1 1 1 3   3   0  o 202.255 11.058  49.605    5.3791  48.736    6.4563  51.577    9.7267  200.252 13.432  205.237 19.879  -4.985321      23.99160 
1 1 1 3   3   1  o 384.329 29.066  181.242   26.769  0.0000    0.0000  181.242   26.769  ?       ?       384.329 29.066  0.000000       29.06615 
1 1 1 3   3   2  o 441.270 23.012  237.288   24.431  234.184   34.350  240.464   34.753  436.240 32.857  442.097 32.795  -5.857117      46.42296 
1 1 1 3   3   3  o 503.165 26.556  309.230   32.145  300.698   45.023  318.102   45.911  493.108 38.115  507.368 37.752  -14.25949      53.64620 
1 1 1 3   3   4  o 290.474 26.216  103.566   18.187  103.566   18.187  0.0000    0.0000  290.474 26.216  ?       ?       0.000000       26.21604 
1 1 1 3   3   5  o 716.348 36.135  631.969   62.290  643.231   87.223  620.248   88.988  715.883 50.797  701.786 52.912  14.09790       73.34875 
1 1 1 3   3   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   11 f 263.069 26.279  85.738    16.467  85.738    16.467  0.0000    0.0000  263.069 26.279  ?       ?       0.000000       26.27936 
1 1 1 3   3   12 o 485.775 25.585  289.468   29.899  279.130   43.861  298.443   40.866  472.133 38.823  490.006 34.770  -17.87369      52.11694 
1 1 1 3   3   13 o 318.053 18.679  123.211   14.280  118.457   21.565  126.922   19.056  309.833 29.173  321.762 24.721  -11.92856      38.23814 
1 1 1 3   3   14 f 400.516 29.626  196.820   28.444  0.0000    0.0000  196.820   28.444  ?       ?       400.516 29.626  0.000000       29.62591 
1 1 1 3   3   15 o 441.709 24.437  237.759   25.957  228.310   38.492  245.641   35.154  430.074 37.445  447.335 32.778  -17.26077      49.76462 
1 1 1 3   3   16 o 403.674 22.016  198.316   21.375  208.370   31.997  190.213   28.725  411.897 32.438  393.843 30.447  18.05368       44.48843 
1 1 1 3   3   17 o 1361.75 111.189 2584.96   362.364 2584.96   362.364 0.0000    0.0000  1361.75 111.189 ?       ?       0.000000       111.1888 
1 1 1 3   3   18 o 460.356 30.233  260.180   33.415  262.426   42.073  256.343   54.992  460.069 38.224  449.888 51.561  10.18091       64.18443 
1 1 1 3   3   19 o 686.546 36.033  582.095   59.515  576.839   86.563  586.808   81.959  674.341 53.612  682.242 50.109  -7.901611      73.38374 
1 1 1 3   3   20 o 552.314 39.419  380.229   52.217  0.0000    0.0000  380.229   52.217  ?       ?       552.314 39.419  0.000000       39.41925 
1 1 1 3   3   21 f 298.102 23.151  109.113   16.531  107.663   21.173  111.377   26.456  294.367 30.222  297.168 37.725  -2.800568      48.33806 
1 1 1 3   3   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   3   23 o 91.753  14.332  10.471    3.0710  12.411    5.1421  9.3956    3.8288  98.705  22.127  86.071  18.941  12.63427       29.12650 
1 1 1 3   3   24 o 228.938 20.699  64.866    11.317  67.135    14.904  61.775    17.393  230.913 27.259  218.912 34.013  12.00089       43.58794 
1 1 1 3   3   25 o 98.006  15.290  12.002    3.4996  13.154    5.3574  11.144    4.6221  101.192 22.511  93.259  21.032  7.932892       30.80704 
1 1 1 3   3   26 o 196.067 19.836  47.980    9.2603  0.0000    0.0000  47.980    9.2603  ?       ?       196.067 19.836  0.000000       19.83590 
1 1 1 3   3   27 o 404.052 25.292  207.007   24.548  190.924   37.125  219.501   32.722  372.884 41.967  408.942 33.435  -36.05811      53.65765 
1 1 1 3   3   28 o 279.332 18.443  97.385    12.368  104.239   19.356  92.655    16.078  282.615 28.770  268.751 25.070  13.86389       38.15991 
1 1 1 3   3   29 o 76.203  26.481  7.0270    5.9598  7.0270    5.9598  0.0000    0.0000  76.203  26.481  ?       ?       0.000000       26.48104 
1 1 1 3   3   30 o 48.969  17.562  2.6049    2.6374  3.4691    2.9926  -0.4012   5.5814  54.519  18.774  53.076  23.146  1.443157       29.80241 
1 1 1 3   3   31 o 45.135  17.091  1.9251    2.5562  1.6197    4.1111  2.1175    3.2638  51.420  20.977  49.316  19.149  2.103626       28.40250 
1 1 1 3   4   0  o 470.366 21.424  269.202   24.264  0.0000    0.0000  269.202   24.264  ?       ?       470.366 21.424  0.000000       21.42367 
1 1 1 3   4   1  o 262.764 15.112  83.865    9.5460  94.180    16.101  78.274    11.854  277.227 24.302  253.279 19.537  23.94801       31.18164 
1 1 1 3   4   2  o 644.963 34.275  511.123   53.177  522.691   75.671  499.837   74.744  646.468 48.846  631.857 49.390  14.61090       69.46477 
1 1 1 3   4   3  o 461.047 36.668  262.597   40.478  262.597   40.478  0.0000    0.0000  461.047 36.668  ?       ?       0.000000       36.66766 
1 1 1 3   4   4  o 237.377 16.035  68.567    9.1353  66.944    13.568  69.912    12.355  233.293 24.453  238.929 21.654  -5.636307      32.66287 
1 1 1 3   4   5  f 671.804 34.983  556.130   56.543  530.620   81.619  579.669   78.404  647.916 52.632  679.852 48.079  -31.93683      71.28594 
1 1 1 3   4   6  o 390.445 55.219  196.501   50.600  196.501   50.600  0.0000    0.0000  390.445 55.219  ?       ?       0.000000       55.21937 
1 1 1 3   4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   12 o 272.819 16.958  90.631    11.114  89.448    17.705  91.401    14.277  269.100 27.646  273.209 21.827  -4.108398      35.22367 
1 1 1 3   4   13 o 420.817 30.028  217.405   30.307  0.0000    0.0000  217.405   30.307  ?       ?       420.817 30.028  0.000000       30.02804 
1 1 1 3   4   14 o 52.100  14.070  3.3934    1.8110  3.7558    2.8134  3.1369    2.3666  56.477  18.173  51.682  16.671  4.795502       24.66064 
1 1 1 3   4   15 o 238.038 16.447  68.918    9.3934  57.604    16.538  74.306    11.413  214.833 32.936  246.874 19.302  -32.04118      38.17511 
1 1 1 3   4   16 o 62.795  13.563  4.9544    1.9959  5.6079    3.4826  4.6347    2.4356  67.530  19.968  60.828  16.269  6.701954       25.75627 
1 1 1 3   4   17 o 558.153 45.587  388.846   60.894  388.846   60.894  0.0000    0.0000  558.153 45.587  ?       ?       0.000000       45.58688 
1 1 1 3   4   18 o 415.234 24.022  210.625   23.978  200.376   36.356  218.517   31.900  401.408 37.966  421.174 31.603  -19.76614      49.39866 
1 1 1 3   4   19 o 617.588 35.333  471.599   52.462  517.163   90.925  448.862   64.232  633.019 60.220  598.179 44.803  34.84039       75.05851 
1 1 1 3   4   20 o 563.858 60.699  415.233   81.329  0.0000    0.0000  415.233   81.329  ?       ?       563.858 60.699  0.000000       60.69893 
1 1 1 3   4   21 o 62.388  15.728  4.9099    2.3679  4.0371    4.0850  5.3515    2.9058  61.730  21.887  65.309  17.900  -3.579254      28.27456 
1 1 1 3   4   22 o 392.703 39.324  196.540   36.781  136.408   63.412  227.029   45.153  299.405 84.215  418.787 45.384  -119.3814      95.66567 
1 1 1 3   4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   4   24 o 143.702 14.288  25.403    4.8912  20.439    8.0136  28.350    6.1749  125.729 27.193  151.284 17.212  -25.55479      32.18255 
1 1 1 3   4   25 o 128.332 18.517  20.661    5.5713  0.0000    0.0000  20.661    5.5713  ?       ?       128.332 18.517  0.000000       18.51704 
1 1 1 3   4   26 o 324.143 20.268  130.828   15.782  130.861   24.565  130.805   20.594  316.729 32.591  320.468 26.865  -3.739197      42.23568 
1 1 1 3   4   27 o 344.190 21.534  148.895   17.804  144.331   27.467  152.203   23.381  328.351 35.198  343.014 28.491  -14.66263      45.28432 
1 1 1 3   4   28 o 76.203  23.642  7.4283    4.8013  7.4283    4.8013  0.0000    0.0000  76.203  23.642  ?       ?       0.000000       23.64164 
1 1 1 3   4   29 o 153.817 15.343  29.599    5.6218  29.822    9.1801  29.466    7.1113  149.571 26.387  151.705 19.895  -2.133514      33.04665 
1 1 1 3   4   30 o 38.195  15.841  0.5565    2.3954  -2.5372   3.7119  2.7645    3.1358  38.055  17.519  51.612  19.053  -13.55711      25.88284 
1 1 1 3   4   31 o 180.040 20.682  42.013    8.8264  0.0000    0.0000  42.013    8.8264  ?       ?       180.040 20.682  0.000000       20.68173 
1 1 1 3   5   0  o 259.211 13.623  81.524    8.4954  80.764    10.401  83.049    14.725  257.649 16.813  260.300 23.691  -2.650757      29.05048 
1 1 1 3   5   1  o 75.483  13.196  7.0937    2.3172  7.4452    3.3665  6.7773    3.1943  76.838  18.393  73.334  18.143  3.504265       25.83517 
1 1 1 3   5   2  o 852.267 49.896  908.663   102.215 905.371   124.641 915.424   178.615 843.017 61.668  822.797 91.461  20.22015       110.3094 
1 1 1 3   5   3  o 129.327 19.899  20.767    6.0141  20.767    6.0141  0.0000    0.0000  129.327 19.899  ?       ?       0.000000       19.89905 
1 1 1 3   5   4  o 97.242  12.215  11.619    2.8046  10.587    4.2807  12.396    3.7124  91.622  19.921  99.921  15.923  -8.298584      25.50316 
1 1 1 3   5   5  f 621.398 36.010  477.815   53.790  498.639   98.307  468.916   64.264  616.872 67.089  612.009 43.783  4.862976       80.11205 
1 1 1 3   5   6  o 245.906 21.347  74.175    12.548  0.0000    0.0000  74.175    12.548  ?       ?       245.906 21.347  0.000000       21.34705 
1 1 1 3   5   7  o 372.129 20.298  169.219   18.167  179.523   26.535  160.128   24.925  380.944 29.072  359.698 28.947  21.24631       41.02541 
1 1 1 3   5   8  o 158.978 14.668  30.928    5.5664  41.984    11.076  27.192    6.4387  183.295 25.737  148.366 18.367  34.92928       31.61915 
1 1 1 3   5   9  f 464.981 50.442  279.974   55.719  279.974   55.719  0.0000    0.0000  464.981 50.442  ?       ?       0.000000       50.44173 
1 1 1 3   5   10 o 371.211 28.321  170.199   25.189  160.764   36.245  179.014   35.032  355.473 43.114  377.013 39.054  -21.54028      58.17251 
1 1 1 3   5   11 o 169.972 17.330  35.418    7.0122  33.263    12.148  36.495    8.5873  161.781 32.236  171.936 21.131  -10.15552      38.54436 
1 1 1 3   5   12 o 330.456 34.507  135.380   27.124  0.0000    0.0000  135.380   27.124  ?       ?       330.456 34.507  0.000000       34.50667 
1 1 1 3   5   13 o 173.780 16.777  36.909    6.9512  33.927    11.225  38.764    8.8528  164.430 29.354  177.524 21.066  -13.09380      36.13067 
1 1 1 3   5   14 o 661.648 41.492  540.043   65.944  426.745   124.170 584.552   77.827  562.921 94.727  686.325 47.258  -123.4047      105.8609 
1 1 1 3   5   15 o 722.380 41.562  644.098   72.178  607.231   125.902 662.147   88.091  683.012 77.735  728.744 50.380  -45.73236      92.63280 
1 1 1 3   5   16 o 571.069 60.291  415.823   81.870  415.823   81.870  0.0000    0.0000  571.069 60.291  ?       ?       0.000000       60.29110 
1 1 1 3   5   17 o 528.443 49.429  351.767   62.330  351.767   62.330  0.0000    0.0000  528.443 49.429  ?       ?       0.000000       49.42945 
1 1 1 3   5   18 o 42.961  13.469  2.2081    1.5539  3.0509    2.7447  1.8105    1.8852  52.482  17.982  41.776  14.863  10.70544       23.32944 
1 1 1 3   5   19 o 327.657 24.532  131.756   19.265  0.0000    0.0000  131.756   19.265  ?       ?       327.657 24.532  0.000000       24.53246 
1 1 1 3   5   20 o 478.259 27.031  281.445   31.084  261.477   47.392  296.522   41.180  453.998 43.781  487.776 35.206  -33.77744      56.18000 
1 1 1 3   5   21 f 234.109 15.878  66.924    8.9212  68.999    14.871  65.758    11.151  235.348 26.640  231.237 20.176  4.111252       33.41784 
1 1 1 3   5   22 o 482.034 45.004  302.242   51.768  302.242   51.768  0.0000    0.0000  482.034 45.004  ?       ?       0.000000       45.00369 
1 1 1 3   5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   5   24 o 435.256 50.205  261.300   51.791  0.0000    0.0000  261.300   51.791  ?       ?       435.256 50.205  0.000000       50.20523 
1 1 1 3   5   25 o 331.156 25.494  138.540   20.226  0.0000    0.0000  138.540   20.226  ?       ?       331.156 25.494  0.000000       25.49421 
1 1 1 3   5   26 o 198.098 15.363  48.486    7.2901  42.663    12.065  51.834    9.1490  180.708 28.607  203.722 18.814  -23.01440      34.23944 
1 1 1 3   5   27 o 197.211 15.748  48.282    7.4356  47.647    12.312  48.647    9.3290  190.701 27.539  196.345 19.957  -5.644196      34.01021 
1 1 1 3   5   28 o 169.729 26.855  38.177    10.638  38.177    10.638  0.0000    0.0000  169.729 26.855  ?       ?       0.000000       26.85477 
1 1 1 3   5   29 o 94.601  15.519  11.386    3.4215  17.998    5.5439  7.3175    4.3485  117.747 20.231  74.869  22.356  42.87865       30.15087 
1 1 1 3   5   30 o 53.391  20.438  2.6976    3.6803  0.0000    0.0000  2.6976    3.6803  ?       ?       53.391  20.438  0.000000       20.43782 
1 1 1 3   6   0  o 350.959 15.009  149.406   12.688  151.403   24.483  148.672   14.836  350.979 29.156  349.775 17.626  1.204102       34.07003 
1 1 1 3   6   1  o 358.603 15.196  156.011   13.126  153.516   18.742  158.413   18.390  354.748 21.991  360.511 21.224  -5.762604      30.56213 
1 1 1 3   6   2  o 548.687 42.420  375.103   55.756  375.103   55.756  0.0000    0.0000  548.687 42.420  ?       ?       0.000000       42.42001 
1 1 1 3   6   3  o 43.822  12.990  2.3545    1.4725  2.6121    2.1538  2.1283    2.0177  47.810  15.931  44.341  15.408  3.469734       22.16324 
1 1 1 3   6   4  o 318.211 18.355  123.358   14.041  125.263   20.574  121.696   19.210  319.001 26.967  314.719 25.501  4.282135       37.11452 
1 1 1 3   6   5  f 418.109 31.768  216.442   31.827  0.0000    0.0000  216.442   31.827  ?       ?       418.109 31.768  0.000000       31.76752 
1 1 1 3   6   6  o 494.307 25.823  300.342   30.710  301.039   44.319  299.699   42.593  489.940 37.760  489.535 36.298  0.4047241      52.37672 
1 1 1 3   6   7  o 528.458 26.688  343.926   33.939  359.904   48.685  328.819   47.338  535.313 37.917  511.182 38.644  24.13058       54.13905 
1 1 1 3   6   8  o 635.893 47.073  517.033   71.755  517.033   71.755  0.0000    0.0000  635.893 47.073  ?       ?       0.000000       47.07346 
1 1 1 3   6   9  o 367.090 20.103  164.588   17.748  168.778   25.292  160.523   24.912  369.580 28.568  360.285 28.882  9.294861       40.62386 
1 1 1 3   6   10 o 210.938 13.843  54.125    7.0108  56.935    9.9424  51.346    9.8873  215.612 19.304  204.506 20.293  11.10574       28.00842 
1 1 1 3   6   11 o 402.539 44.801  203.396   42.802  0.0000    0.0000  203.396   42.802  ?       ?       402.539 44.801  0.000000       44.80148 
1 1 1 3   6   12 o 567.502 58.380  407.886   78.845  0.0000    0.0000  407.886   78.845  ?       ?       567.502 58.380  0.000000       58.37950 
1 1 1 3   6   13 o 825.880 55.729  853.832   110.465 697.590   136.232 1153.77   188.753 733.560 78.125  940.256 84.036  -206.6954      114.7409 
1 1 1 3   6   14 o 476.960 36.549  280.178   41.765  266.915   63.248  290.432   55.615  458.460 58.472  482.121 48.436  -23.66147      75.92817 
1 1 1 3   6   15 o 132.393 22.701  21.884    6.9948  21.884    6.9948  0.0000    0.0000  132.393 22.701  ?       ?       0.000000       22.70095 
1 1 1 3   6   16 o 172.475 13.480  36.219    5.5686  32.844    9.5771  37.943    6.8444  162.351 25.255  176.221 16.272  -13.87029      30.04320 
1 1 1 3   6   17 o 528.865 30.084  343.495   38.253  361.365   67.282  334.960   46.499  533.219 52.965  519.858 37.297  13.36041       64.77929 
1 1 1 3   6   18 o 906.123 63.789  1067.30   138.654 0.0000    0.0000  1067.30   138.654 ?       ?       906.123 63.789  0.000000       63.78925 
1 1 1 3   6   19 o 498.262 26.937  305.105   32.282  281.620   48.911  323.234   42.972  471.988 43.409  509.772 35.131  -37.78439      55.84382 
1 1 1 3   6   20 o 119.256 18.272  17.705    5.0933  18.268    7.0149  17.078    7.4070  119.886 25.045  115.593 27.028  4.293350       36.84807 
1 1 1 3   6   21 o 166.649 26.799  35.108    10.417  35.108    10.417  0.0000    0.0000  166.649 26.799  ?       ?       0.000000       26.79917 
1 1 1 3   6   22 f 211.462 18.066  55.060    9.1350  32.735    34.373  56.757    9.4757  165.113 62.638  214.625 18.467  -49.51204      65.30383 
1 1 1 3   6   23 o 238.976 22.278  71.192    12.705  69.586    17.928  72.813    18.008  232.031 32.927  237.763 32.199  -5.732208      46.05389 
1 1 1 3   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   6   25 o 348.820 36.697  162.071   30.442  126.553   60.573  174.073   35.211  253.319 84.487  356.978 41.637  -103.6590      94.18953 
1 1 1 3   6   26 o 223.847 15.727  62.030    8.4453  72.476    14.406  56.561    10.424  237.456 25.530  211.795 20.649  25.66112       32.83553 
1 1 1 3   6   27 o 181.187 29.083  43.805    12.292  43.805    12.292  0.0000    0.0000  181.187 29.083  ?       ?       0.000000       29.08323 
1 1 1 3   6   28 o 78.981  16.902  8.0569    3.1254  6.8402    5.3507  8.6870    3.8506  74.201  25.113  81.436  19.783  -7.234291      31.96988 
1 1 1 3   6   29 o 191.097 19.818  46.850    9.0104  0.0000    0.0000  46.850    9.0104  ?       ?       191.097 19.818  0.000000       19.81779 
1 1 1 3   6   30 o 355.627 28.588  171.400   24.338  0.0000    0.0000  171.400   24.338  ?       ?       355.627 28.588  0.000000       28.58803 
1 1 1 3   7   0  o 170.347 10.423  35.216    4.2661  34.779    5.6114  35.816    6.5669  168.930 13.881  171.173 16.079  -2.243912      21.24220 
1 1 1 3   7   1  o 514.307 37.981  328.268   46.826  328.268   46.826  0.0000    0.0000  514.307 37.981  ?       ?       0.000000       37.98075 
1 1 1 3   7   2  o 599.649 27.494  440.569   39.697  401.524   50.836  501.585   63.550  568.890 37.218  633.947 41.755  -65.05688      55.93426 
1 1 1 3   7   3  o 241.437 15.731  70.990    9.1196  74.074    13.388  68.320    12.457  245.478 22.853  235.804 22.140  9.673813       31.81862 
1 1 1 3   7   4  o 573.289 41.592  413.261   57.174  0.0000    0.0000  413.261   57.174  ?       ?       573.289 41.592  0.000000       41.59171 
1 1 1 3   7   5  o 452.052 23.418  250.569   25.470  264.514   36.834  237.792   35.258  460.891 33.329  436.723 33.701  24.16785       47.39747 
1 1 1 3   7   6  o 663.694 32.997  547.574   52.706  590.747   75.295  506.096   73.802  680.207 46.123  627.083 49.141  53.12421       67.39567 
1 1 1 3   7   7  o 396.023 25.226  192.975   23.993  186.690   29.648  204.901   40.842  387.271 31.996  401.216 42.826  -13.94479      53.45816 
1 1 1 3   7   8  o 354.983 28.646  155.739   24.342  155.739   24.342  0.0000    0.0000  354.983 28.646  ?       ?       0.000000       28.64589 
1 1 1 3   7   9  o 463.795 24.032  262.980   26.817  276.827   38.162  249.472   37.693  473.069 33.633  448.487 35.091  24.58255       48.60605 
1 1 1 3   7   10 o 418.941 22.097  213.897   22.271  228.064   31.603  199.920   31.390  430.800 30.584  402.717 32.563  28.08301       44.67415 
1 1 1 3   7   11 o 301.539 24.841  111.277   17.924  0.0000    0.0000  111.277   17.924  ?       ?       301.539 24.841  0.000000       24.84127 
1 1 1 3   7   12 o 822.622 43.526  835.354   86.135  565.325   121.861 1104.96   121.765 659.834 78.004  941.090 53.818  -281.2563      94.76814 
1 1 1 3   7   13 o 169.733 13.299  35.055    5.4061  22.471    7.7281  47.114    7.5652  133.895 24.821  196.636 16.076  -62.74097      29.57238 
1 1 1 3   7   14 o 551.706 41.532  377.102   54.913  377.102   54.913  0.0000    0.0000  551.706 41.532  ?       ?       0.000000       41.53222 
1 1 1 3   7   15 o 330.789 18.776  133.151   14.933  116.832   21.947  147.217   20.376  307.806 29.911  346.943 24.484  -39.13687      38.65396 
1 1 1 3   7   16 o 750.220 45.578  703.437   82.163  710.491   146.514 700.201   99.235  724.281 85.432  742.249 55.786  -17.96826      102.0325 
1 1 1 3   7   17 o 331.417 34.802  136.752   27.431  0.0000    0.0000  136.752   27.431  ?       ?       331.417 34.802  0.000000       34.80229 
1 1 1 3   7   18 o 490.055 26.034  294.653   30.690  274.898   45.809  310.740   41.339  467.738 40.980  500.314 34.435  -32.57608      53.52663 
1 1 1 3   7   19 o 135.893 13.011  22.587    4.2166  30.860    8.1322  19.545    4.9312  157.489 21.987  125.746 16.653  31.74344       27.58128 
1 1 1 3   7   20 o 623.904 52.092  511.894   77.749  511.894   77.749  0.0000    0.0000  623.904 52.092  ?       ?       0.000000       52.09246 
1 1 1 3   7   21 o 92.053  13.235  10.502    2.8568  15.888    5.9651  8.8994    3.2543  111.680 22.893  83.993  16.637  27.68717       28.30042 
1 1 1 3   7   22 o 425.945 26.582  226.981   27.199  199.255   42.086  246.867   35.642  385.768 46.100  439.582 33.846  -53.81387      57.19062 
1 1 1 3   7   23 o 354.567 27.612  159.183   23.450  0.0000    0.0000  159.183   23.450  ?       ?       354.567 27.612  0.000000       27.61153 
1 1 1 3   7   24 o 287.786 38.979  111.451   26.386  0.0000    0.0000  111.451   26.386  ?       ?       287.786 38.979  0.000000       38.97854 
1 1 1 3   7   25 o 199.098 26.502  51.243    12.423  0.0000    0.0000  51.243    12.423  ?       ?       199.098 26.502  0.000000       26.50168 
1 1 1 3   7   26 o 116.890 28.766  18.437    8.0620  18.437    8.0620  0.0000    0.0000  116.890 28.766  ?       ?       0.000000       28.76640 
1 1 1 3   7   27 o 127.280 15.614  20.362    4.6975  22.519    8.3439  19.362    5.6838  129.126 27.602  122.602 19.883  6.524216       34.01800 
1 1 1 3   7   28 o 62.931  20.061  4.9838    3.4345  0.0000    0.0000  4.9838    3.4345  ?       ?       62.931  20.061  0.000000       20.06102 
1 1 1 3   7   29 f 253.044 21.626  82.905    13.085  0.0000    0.0000  82.905    13.085  ?       ?       253.044 21.626  0.000000       21.62572 
1 1 1 3   8   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   8   1  o 548.374 32.936  371.739   43.403  340.208   52.503  439.797   77.136  520.625 42.131  584.664 55.305  -64.03888      69.52449 
1 1 1 3   8   2  o 27.947  11.584  0.2254    1.2800  1.5954    1.7553  -1.3304   1.8706  39.738  14.317  27.396  12.547  12.34171       19.03726 
1 1 1 3   8   3  o 568.940 41.669  408.583   56.837  0.0000    0.0000  408.583   56.837  ?       ?       568.940 41.669  0.000000       41.66860 
1 1 1 3   8   4  o 793.374 39.741  791.057   75.878  827.224   108.145 755.990   106.488 795.426 56.687  758.267 58.625  37.15924       81.54940 
1 1 1 3   8   5  f 426.800 22.305  223.217   22.903  235.337   33.130  212.124   31.696  434.990 31.766  412.757 32.059  22.23328       45.13186 
1 1 1 3   8   6  o 447.317 23.617  245.370   25.415  250.986   36.593  240.136   35.324  448.702 34.033  439.029 33.582  9.673248       47.81268 
1 1 1 3   8   7  o 195.073 21.555  46.920    9.9823  46.920    9.9823  0.0000    0.0000  195.073 21.555  ?       ?       0.000000       21.55509 
1 1 1 3   8   8  o 465.234 24.550  264.628   27.476  254.411   39.263  274.432   38.463  452.770 36.221  471.082 34.049  -18.31229      49.71261 
1 1 1 3   8   9  o 174.154 13.666  36.928    5.6999  37.537    8.2354  36.369    7.8971  174.766 19.871  172.073 19.344  2.693085       27.73198 
1 1 1 3   8   10 o 226.017 21.180  62.515    11.423  0.0000    0.0000  62.515    11.423  ?       ?       226.017 21.180  0.000000       21.18030 
1 1 1 3   8   11 o 146.305 13.032  26.089    4.5548  21.837    6.4548  30.305    6.4283  132.619 20.847  157.274 17.211  -24.65445      27.03378 
1 1 1 3   8   12 o 447.093 24.495  243.564   26.339  166.676   37.217  320.712   37.280  365.613 42.984  512.055 30.292  -146.4416      52.58566 
1 1 1 3   8   13 o 368.998 33.702  167.932   29.693  167.932   29.693  0.0000    0.0000  368.998 33.702  ?       ?       0.000000       33.70245 
1 1 1 3   8   14 o 468.246 26.019  267.919   29.297  183.352   41.518  351.794   41.348  381.743 45.973  535.145 32.152  -153.4016      56.10096 
1 1 1 3   8   15 o 465.355 25.713  264.810   28.776  176.785   40.862  351.409   40.530  374.125 46.222  534.641 31.541  -160.5160      55.95799 
1 1 1 3   8   16 o 643.891 67.426  543.493   103.261 0.0000    0.0000  543.493   103.261 ?       ?       643.891 67.426  0.000000       67.42567 
1 1 1 3   8   17 o 270.092 16.845  88.887    10.929  72.036    16.374  102.428   14.677  240.723 28.741  289.275 21.163  -48.55235      35.69216 
1 1 1 3   8   18 o 372.606 20.274  169.715   18.169  189.128   27.227  154.128   24.397  390.902 29.058  352.726 28.902  38.17557       40.98410 
1 1 1 3   8   19 o 526.291 43.980  355.536   55.370  355.536   55.370  0.0000    0.0000  526.291 43.980  ?       ?       0.000000       43.97963 
1 1 1 3   8   20 o 278.351 18.903  95.150    12.628  107.347   23.231  90.036    15.044  290.598 33.740  269.518 23.351  21.07965       41.03221 
1 1 1 3   8   21 o 266.110 18.244  87.124    11.650  92.517    21.407  84.855    13.886  268.386 33.786  261.422 22.212  6.964172       40.43339 
1 1 1 3   8   22 o 397.462 28.862  200.246   27.507  0.0000    0.0000  200.246   27.507  ?       ?       397.462 28.862  0.000000       28.86229 
1 1 1 3   8   23 o 236.144 16.187  68.745    9.1724  70.273    15.829  67.973    11.255  233.761 28.646  233.479 20.164  0.2825775      35.03082 
1 1 1 3   8   24 o 326.823 27.668  137.208   21.626  115.794   28.231  167.617   33.642  289.543 41.577  349.974 40.567  -60.43033      58.08945 
1 1 1 3   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   8   26 o 153.087 23.554  30.532    8.4266  -4.9717   33.804  32.884    8.7013  112.115 52.053  159.072 23.352  -46.95692      57.05124 
1 1 1 3   8   27 o 43.983  16.652  1.7947    2.4263  -0.4063   4.5694  2.6589    2.8633  48.132  20.967  50.139  18.255  -2.007027      27.80039 
1 1 1 3   8   28 o 214.747 21.867  59.828    11.179  0.0000    0.0000  59.828    11.179  ?       ?       214.747 21.867  0.000000       21.86715 
1 1 1 3   9   0  o 264.289 13.521  84.871    8.5982  72.128    15.232  90.830    10.416  241.196 26.600  273.107 15.867  -31.91061      30.97242 
1 1 1 3   9   1  o 466.393 24.803  267.130   27.827  258.993   39.978  274.778   38.757  454.628 36.736  469.381 34.441  -14.75296      50.35604 
1 1 1 3   9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   9   4  o 451.365 23.562  249.878   25.587  271.436   36.952  230.022   35.464  467.017 32.986  429.117 34.523  37.90054       47.74858 
1 1 1 3   9   5  o 204.927 14.798  51.200    7.2718  53.909    10.851  48.992    9.7975  209.130 21.811  199.485 20.641  9.644562       30.03004 
1 1 1 3   9   6  o 424.492 33.539  223.500   34.093  223.500   34.093  0.0000    0.0000  424.492 33.539  ?       ?       0.000000       33.53902 
1 1 1 3   9   7  o 202.948 14.501  50.134    7.0581  55.878    10.429  45.279    9.5874  213.491 20.485  191.887 21.040  21.60391       29.36512 
1 1 1 3   9   8  o 135.783 13.414  22.523    4.3398  20.830    6.2861  24.066    5.9989  129.396 20.829  139.734 18.215  -10.33777      27.67072 
1 1 1 3   9   9  o 272.125 23.754  90.620    15.449  0.0000    0.0000  90.620    15.449  ?       ?       272.125 23.754  0.000000       23.75386 
1 1 1 3   9   10 o 157.837 13.391  30.344    5.0548  35.529    7.2888  25.539    7.0161  170.338 17.996  143.661 20.837  26.67662       27.53204 
1 1 1 3   9   11 o 659.131 33.286  532.007   52.796  476.947   74.785  586.714   74.545  618.223 50.547  688.272 45.111  -70.04938      67.74921 
1 1 1 3   9   12 o 288.572 27.407  102.319   18.865  102.319   18.865  0.0000    0.0000  288.572 27.407  ?       ?       0.000000       27.40720 
1 1 1 3   9   13 o 390.622 22.094  185.996   20.751  128.824   29.306  243.489   29.388  321.284 38.551  446.022 27.425  -124.7383      47.31037 
1 1 1 3   9   14 o 96.363  12.434  11.420    2.8254  9.0293    3.9526  13.919    4.0402  84.561  19.725  105.951 16.318  -21.38989      25.59935 
1 1 1 3   9   15 o 268.258 22.693  88.227    14.559  0.0000    0.0000  88.227    14.559  ?       ?       268.258 22.693  0.000000       22.69348 
1 1 1 3   9   16 f 199.710 14.525  48.593    6.9552  35.396    9.9134  61.386    9.7607  168.439 25.147  224.068 18.200  -55.62978      31.04232 
1 1 1 3   9   17 o 195.133 14.556  46.442    6.8080  32.782    10.037  58.079    9.2647  161.440 26.685  217.845 17.770  -56.40446      32.06017 
1 1 1 3   9   18 o 439.603 30.857  240.746   32.541  240.746   32.541  0.0000    0.0000  439.603 30.857  ?       ?       0.000000       30.85699 
1 1 1 3   9   19 o 252.024 19.994  78.209    12.066  61.525    16.088  99.658    18.241  220.114 31.143  282.538 27.073  -62.42339      41.26552 
1 1 1 3   9   20 o 229.388 17.039  64.641    9.3690  29.896    14.741  88.186    12.135  149.688 40.020  267.624 18.903  -117.9362      44.25994 
1 1 1 3   9   21 o 294.324 24.777  108.614   17.443  0.0000    0.0000  108.614   17.443  ?       ?       294.324 24.777  0.000000       24.77713 
1 1 1 3   9   22 o 179.133 14.747  39.508    6.3212  39.418    11.312  39.549    7.6224  174.770 27.735  178.398 17.941  -3.628616      33.03230 
1 1 1 3   9   23 o 460.101 43.827  292.724   48.095  293.720   78.700  292.130   60.761  399.898 84.183  438.692 58.854  -38.79352      102.7160 
1 1 1 3   9   24 o 113.320 50.001  4.2859    26.744  4.2859    26.744  0.0000    0.0000  113.320 50.001  ?       ?       0.000000       50.00060 
1 1 1 3   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   9   26 o 257.971 31.736  90.616    19.349  0.0000    0.0000  90.616    19.349  ?       ?       257.971 31.736  0.000000       31.73604 
1 1 1 3   9   27 o 69.673  19.813  6.3421    3.4904  0.0000    0.0000  6.3421    3.4904  ?       ?       69.673  19.813  0.000000       19.81348 
1 1 1 3   10  0  o 54.729  15.704  3.7202    2.1831  2.6346    3.5847  4.3601    2.7523  54.011  20.286  59.539  17.787  -5.527992      26.97967 
1 1 1 3   10  1  o 443.426 34.600  245.863   36.748  0.0000    0.0000  245.863   36.748  ?       ?       443.426 34.600  0.000000       34.60037 
1 1 1 3   10  2  o 257.755 22.835  81.820    14.063  0.0000    0.0000  81.820    14.063  ?       ?       257.755 22.835  0.000000       22.83538 
1 1 1 3   10  3  o 463.311 24.130  263.233   26.897  276.254   38.831  251.224   37.292  470.931 34.391  448.863 34.682  22.06760       48.84218 
1 1 1 3   10  4  o 238.392 15.752  69.240    9.0148  74.255    13.319  65.000    12.246  245.734 22.707  229.846 22.351  15.88782       31.86197 
1 1 1 3   10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   10  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   10  7  o 583.358 29.241  416.030   41.051  433.116   58.639  399.609   57.486  591.592 41.317  567.824 42.237  23.76849       59.08496 
1 1 1 3   10  8  o 213.904 21.251  56.035    10.829  0.0000    0.0000  56.035    10.829  ?       ?       213.904 21.251  0.000000       21.25059 
1 1 1 3   10  9  o 477.508 24.557  277.660   28.215  286.408   40.244  269.202   39.569  482.915 34.751  467.987 35.281  14.92896       49.52152 
1 1 1 3   10  10 o 927.639 45.358  1064.49   101.274 1089.20   143.497 1039.97   142.950 927.069 64.516  904.872 65.887  22.19696       92.21424 
1 1 1 3   10  11 o 466.535 34.515  267.947   38.600  267.947   38.600  0.0000    0.0000  466.535 34.515  ?       ?       0.000000       34.51534 
1 1 1 3   10  12 o 88.899  14.546  9.8151    3.0141  6.4679    4.2263  13.280    4.2997  72.793  22.107  103.195 17.908  -30.40269      28.45028 
1 1 1 3   10  13 o 359.975 20.907  157.971   18.092  112.090   25.579  203.898   25.592  299.775 36.067  408.089 26.113  -108.3144      44.52759 
1 1 1 3   10  14 o 445.705 48.300  251.707   51.143  0.0000    0.0000  251.707   51.143  ?       ?       445.705 48.300  0.000000       48.29980 
1 1 1 3   10  15 o 162.037 13.566  32.026    5.2581  24.989    7.3918  39.235    7.4813  141.526 22.377  178.914 17.545  -37.38824      28.43522 
1 1 1 3   10  16 o 64.154  14.525  5.1900    2.1971  4.2635    3.0981  6.1275    3.1163  59.790  19.053  69.719  18.290  -9.929020      26.41068 
1 1 1 3   10  17 o 195.523 14.575  46.678    6.8304  33.985    9.7509  58.906    9.5710  164.489 25.369  219.135 18.257  -54.64529      31.25543 
1 1 1 3   10  18 o 338.526 30.259  143.702   24.470  143.702   24.470  0.0000    0.0000  338.526 30.259  ?       ?       0.000000       30.25886 
1 1 1 3   10  19 f 212.156 15.800  55.189    8.0348  35.133    11.873  72.133    10.913  164.953 30.951  241.979 18.829  -77.02571      36.22810 
1 1 1 3   10  20 o 317.669 25.804  126.683   19.620  0.0000    0.0000  126.683   19.620  ?       ?       317.669 25.804  0.000000       25.80433 
1 1 1 3   10  21 o 457.049 29.225  266.008   32.079  157.573   46.834  361.836   44.028  323.026 62.312  527.772 34.747  -204.7455      71.34556 
1 1 1 3   10  22 o 58.136  20.051  3.8481    3.4142  1.6076    4.0505  9.3466    6.3454  51.906  20.951  85.999  27.251  -34.09284      34.37360 
1 1 1 3   10  23 o 57.968  27.668  -12.6663  10.809  -12.6663  10.809  0.0000    0.0000  57.968  27.668  ?       ?       0.000000       27.66762 
1 1 1 3   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   10  25 o 289.429 34.507  115.670   23.637  0.0000    0.0000  115.670   23.637  ?       ?       289.429 34.507  0.000000       34.50662 
1 1 1 3   10  26 o 175.725 23.863  40.602    9.8625  0.0000    0.0000  40.602    9.8625  ?       ?       175.725 23.863  0.000000       23.86326 
1 1 1 3   10  27 o 36.194  15.895  -0.5321   2.6736  0.0000    0.0000  -0.5321   2.6736  ?       ?       36.194  15.895  0.000000       15.89549 
1 1 1 3   11  0  o 307.098 13.723  114.575   10.149  120.613   14.571  108.886   14.144  314.137 19.306  298.328 19.749  15.80884       27.61771 
1 1 1 3   11  1  o 372.892 23.473  170.544   21.024  0.0000    0.0000  170.544   21.024  ?       ?       372.892 23.473  0.000000       23.47273 
1 1 1 3   11  2  o 250.453 13.897  76.243    8.3698  87.202    15.265  71.531    10.008  266.198 24.010  242.107 17.236  24.09085       29.55567 
1 1 1 3   11  3  o 135.190 14.260  22.383    4.5840  21.819    7.1188  22.783    5.9915  131.941 23.195  135.699 18.792  -3.758667      29.85202 
1 1 1 3   11  4  o 408.594 32.767  206.013   32.052  206.013   32.052  0.0000    0.0000  408.594 32.767  ?       ?       0.000000       32.76694 
1 1 1 3   11  5  o 422.800 23.148  217.898   23.538  199.753   33.931  234.731   32.680  402.129 35.308  437.197 31.166  -35.06854      47.09593 
1 1 1 3   11  6  o 343.076 19.329  143.122   15.945  147.219   23.118  139.404   22.021  346.631 27.859  337.353 27.271  9.278259       38.98473 
1 1 1 3   11  7  o 1190.01 86.166  1848.41   245.874 0.0000    0.0000  1848.41   245.874 ?       ?       1190.01 86.166  0.000000       86.16577 
1 1 1 3   11  8  o 419.910 33.344  216.607   33.525  196.314   48.310  235.458   46.563  394.683 51.961  434.933 44.993  -40.25067      68.73359 
1 1 1 3   11  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   11  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   11  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   11  12 o 194.517 20.701  46.479    9.5722  56.779    13.434  35.856    13.643  214.154 26.551  167.829 34.814  46.32469       43.78358 
1 1 1 3   11  13 o 413.345 23.448  208.808   23.303  148.288   33.007  268.952   32.905  343.565 40.576  467.765 29.284  -124.2006      50.04015 
1 1 1 3   11  14 f 529.277 38.725  349.636   49.140  0.0000    0.0000  349.636   49.140  ?       ?       529.277 38.725  0.000000       38.72466 
1 1 1 3   11  15 o 330.871 19.777  133.804   15.726  95.258    22.255  172.242   22.224  275.288 34.222  374.329 24.730  -99.04089      42.22261 
1 1 1 3   11  16 o 437.967 25.056  236.382   26.382  162.538   37.325  310.109   37.296  354.824 44.552  499.175 31.102  -144.3518      54.33419 
1 1 1 3   11  17 o 204.359 22.992  51.928    11.147  51.928    11.147  0.0000    0.0000  204.359 22.992  ?       ?       0.000000       22.99205 
1 1 1 3   11  18 o 116.608 13.368  16.745    3.6954  11.450    5.1163  22.521    5.3434  94.554  22.701  134.814 16.779  -40.25986      28.22884 
1 1 1 3   11  19 o 430.732 52.799  257.303   53.758  0.0000    0.0000  257.303   53.758  ?       ?       430.732 52.799  0.000000       52.79860 
1 1 1 3   11  20 f 302.382 26.862  115.852   19.406  110.382   27.398  121.359   27.490  286.676 40.732  302.312 38.540  -15.63611      56.07505 
1 1 1 3   11  21 o 338.058 46.763  160.283   37.145  160.283   37.145  0.0000    0.0000  338.058 46.763  ?       ?       0.000000       46.76342 
1 1 1 3   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   11  24 o 146.211 20.891  27.504    7.1648  0.0000    0.0000  27.504    7.1648  ?       ?       146.211 20.891  0.000000       20.89066 
1 1 1 3   11  25 o 163.387 17.036  33.728    6.6213  0.0000    0.0000  33.728    6.6213  ?       ?       163.387 17.036  0.000000       17.03602 
1 1 1 3   11  26 f 169.140 17.639  36.338    7.0970  0.0000    0.0000  36.338    7.0970  ?       ?       169.140 17.639  0.000000       17.63879 
1 1 1 3   12  0  o 297.699 18.650  108.098   13.336  0.0000    0.0000  108.098   13.336  ?       ?       297.699 18.650  0.000000       18.64951 
1 1 1 3   12  1  o 408.894 19.631  203.585   19.322  222.242   32.617  193.498   23.984  424.286 32.080  397.506 25.120  26.78036       40.74464 
1 1 1 3   12  2  f 687.627 30.372  579.629   50.297  678.030   81.779  519.763   63.787  736.598 46.220  646.967 41.050  89.63184       61.81731 
1 1 1 3   12  3  o 477.101 36.801  281.144   42.061  281.144   42.061  0.0000    0.0000  477.101 36.801  ?       ?       0.000000       36.80064 
1 1 1 3   12  4  o 516.811 26.897  325.950   33.444  320.312   47.999  331.269   46.625  509.177 39.352  518.397 37.508  -9.220459      54.36381 
1 1 1 3   12  5  o 616.420 27.619  463.253   40.998  473.900   66.809  456.822   51.924  618.472 45.053  610.184 35.399  8.288086       57.29639 
1 1 1 3   12  6  o 437.108 32.781  234.419   34.341  0.0000    0.0000  234.419   34.341  ?       ?       437.108 32.781  0.000000       32.78053 
1 1 1 3   12  7  f 690.780 34.402  584.657   57.191  601.331   81.487  568.470   80.287  695.433 48.846  675.788 49.555  19.64520       69.58147 
1 1 1 3   12  8  o 1165.40 57.086  1705.38   160.125 1723.00   227.009 1687.93   225.897 1147.75 82.475  1135.43 82.981  12.31970       116.9955 
1 1 1 3   12  9  o 801.248 39.325  792.297   75.838  803.370   107.661 781.390   106.848 797.841 56.254  786.566 56.646  11.27509       79.83266 
1 1 1 3   12  10 o 377.978 30.156  175.745   27.290  175.745   27.290  0.0000    0.0000  377.978 30.156  ?       ?       0.000000       30.15574 
1 1 1 3   12  11 o 532.459 27.495  347.125   35.225  351.465   50.089  342.879   49.547  531.932 39.281  525.334 39.352  6.597595       55.60191 
1 1 1 3   12  12 o 177.274 14.540  38.326    6.1681  33.467    8.8448  42.927    8.6061  164.225 22.933  186.997 19.342  -22.77235      30.00047 
1 1 1 3   12  13 o 799.290 58.659  826.875   112.404 0.0000    0.0000  826.875   112.404 ?       ?       799.290 58.659  0.000000       58.65876 
1 1 1 3   12  14 o 432.679 29.065  231.442   30.185  -5.9773   52.710  347.291   36.820  157.209 69.740  530.472 28.859  -373.2632      75.47464 
1 1 1 3   12  15 o 169.850 21.097  35.786    8.4649  -4.6949   13.628  61.214    10.801  78.926  35.209  222.992 20.285  -144.0651      40.63461 
1 1 1 3   12  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   12  20 f 129.104 25.431  21.649    7.6443  0.0000    0.0000  21.649    7.6443  ?       ?       129.104 25.431  0.000000       25.43077 
1 1 1 3   12  21 o 152.972 21.058  29.727    7.5707  2.9173    12.018  47.364    9.7479  82.946  35.013  193.618 21.200  -110.6716      40.93118 
1 1 1 3   12  22 o 38.788  16.205  0.4228    2.5331  0.4228    2.5331  0.0000    0.0000  38.788  16.205  ?       ?       0.000000       16.20451 
1 1 1 3   12  23 o 241.378 25.615  75.973    14.699  1.0721    20.277  158.921   21.339  96.784  43.076  350.056 25.423  -253.2715      50.01867 
1 1 1 3   12  24 o 270.928 24.053  95.510    15.570  0.0000    0.0000  95.510    15.570  ?       ?       270.928 24.053  0.000000       24.05340 
1 1 1 3   12  25 o 148.029 17.282  27.838    6.0602  0.0000    0.0000  27.838    6.0602  ?       ?       148.029 17.282  0.000000       17.28219 
1 1 1 3   13  0  o 309.706 16.210  116.517   12.078  109.767   20.596  120.055   14.911  298.487 28.943  313.911 19.775  -15.42413      35.05409 
1 1 1 3   13  1  o 600.686 24.445  439.498   35.375  429.230   50.299  449.548   49.762  590.706 35.433  604.950 34.211  -14.24457      49.25365 
1 1 1 3   13  2  o 384.615 23.559  180.351   21.771  180.351   21.771  0.0000    0.0000  384.615 23.559  ?       ?       0.000000       23.55881 
1 1 1 3   13  3  o 987.016 43.777  1201.86   104.057 1179.36   133.852 1236.23   165.431 970.258 57.399  984.812 70.037  -14.55383      90.55275 
1 1 1 3   13  4  o 936.693 45.829  1084.18   103.323 1081.37   146.884 1086.94   145.368 923.967 66.288  926.944 65.378  -2.977539      93.10383 
1 1 1 3   13  5  o 518.212 39.153  331.128   48.621  0.0000    0.0000  331.128   48.621  ?       ?       518.212 39.153  0.000000       39.15297 
1 1 1 3   13  6  o 665.504 38.531  545.252   61.643  528.212   106.998 553.718   75.415  640.774 70.320  667.487 47.101  -26.71381      84.63709 
1 1 1 3   13  7  o 566.090 29.085  391.843   39.616  399.294   56.672  384.723   55.402  567.700 41.639  557.248 41.478  10.45190       58.77283 
1 1 1 3   13  8  f 846.017 41.375  885.925   84.251  917.740   119.718 854.706   118.588 850.646 58.654  819.636 60.352  31.01062       84.15865 
1 1 1 3   13  9  o 420.844 32.951  218.442   33.212  218.442   33.212  0.0000    0.0000  420.844 32.951  ?       ?       0.000000       32.95127 
1 1 1 3   13  10 o 506.731 26.317  314.191   32.086  309.240   45.726  318.994   45.034  499.004 38.247  507.295 37.026  -8.291656      53.23285 
1 1 1 3   13  11 o 476.181 29.310  278.882   33.532  284.402   41.192  268.039   57.735  478.694 35.904  457.229 53.301  21.46506       64.26607 
1 1 1 3   13  12 o 741.365 54.412  706.447   96.711  0.0000    0.0000  706.447   96.711  ?       ?       741.365 54.412  0.000000       54.41238 
1 1 1 3   13  13 o 125.267 14.535  19.290    4.3143  14.760    6.0500  23.977    6.1539  107.776 23.880  139.115 18.804  -31.33857      30.39501 
1 1 1 3   13  14 o 218.773 15.934  58.506    8.3583  46.106    12.222  69.400    11.456  191.594 27.185  237.538 20.167  -45.94418      33.84872 
1 1 1 3   13  15 o 270.124 27.507  91.246    17.688  91.246    17.688  0.0000    0.0000  270.124 27.507  ?       ?       0.000000       27.50702 
1 1 1 3   13  16 o 226.683 15.889  62.974    8.6403  48.476    12.492  76.270    11.963  195.737 27.167  248.516 20.111  -52.77992      33.80095 
1 1 1 3   13  17 o 192.555 14.945  45.520    6.8930  30.719    9.9266  59.304    9.5791  154.512 27.625  219.100 18.276  -64.58760      33.12288 
1 1 1 3   13  18 o 154.493 19.894  29.924    7.2482  0.0000    0.0000  29.924    7.2482  ?       ?       154.493 19.894  0.000000       19.89441 
1 1 1 3   13  19 o 40.166  15.232  1.4208    2.0321  0.9245    2.6772  2.0953    3.1211  41.873  16.985  49.204  18.825  -7.331635      25.35480 
1 1 1 3   13  20 o 100.725 14.751  12.706    3.4808  8.9168    4.7837  16.969    5.0742  82.934  23.060  115.592 18.830  -32.65798      29.77118 
1 1 1 3   13  21 o 248.217 26.076  79.773    15.393  79.773    15.393  0.0000    0.0000  248.217 26.076  ?       ?       0.000000       26.07607 
1 1 1 3   13  22 o 204.819 15.403  52.192    7.5609  37.346    11.242  64.453    10.217  166.771 28.973  226.103 18.889  -59.33171      34.58646 
1 1 1 3   13  23 o 150.732 18.186  28.880    6.4843  0.0000    0.0000  28.880    6.4843  ?       ?       150.732 18.186  0.000000       18.18581 
1 1 1 3   13  24 o 110.618 17.070  15.654    4.4122  0.0000    0.0000  15.654    4.4122  ?       ?       110.618 17.070  0.000000       17.06999 
1 1 1 3   14  0  o 338.140 15.699  138.684   12.781  122.320   17.982  155.393   18.170  316.495 23.706  357.309 21.159  -40.81335      31.77531 
1 1 1 3   14  1  o 492.421 37.566  298.623   44.322  298.623   44.322  0.0000    0.0000  492.421 37.566  ?       ?       0.000000       37.56620 
1 1 1 3   14  2  o 484.210 37.051  288.559   42.984  288.559   42.984  0.0000    0.0000  484.210 37.051  ?       ?       0.000000       37.05131 
1 1 1 3   14  3  o 972.833 47.891  1172.33   112.135 1176.45   159.363 1168.30   157.813 961.457 69.117  958.431 68.657  3.026062       97.42183 
1 1 1 3   14  4  o 326.935 16.285  129.721   12.813  135.466   22.035  126.786   15.750  332.464 27.705  322.720 20.318  9.744354       34.35659 
1 1 1 3   14  5  o 862.890 61.261  943.172   126.791 0.0000    0.0000  943.172   126.791 ?       ?       862.890 61.261  0.000000       61.26110 
1 1 1 3   14  6  o 526.758 27.229  339.063   34.510  346.248   49.448  332.241   48.185  528.994 38.992  518.191 38.798  10.80292       55.00613 
1 1 1 3   14  7  o 61.562  20.329  4.3804    3.5092  4.0202    4.9932  4.7320    4.9328  65.036  24.036  67.410  24.035  -2.374062      33.99156 
1 1 1 3   14  8  o 585.026 43.048  426.810   60.375  426.810   60.375  0.0000    0.0000  585.026 43.048  ?       ?       0.000000       43.04783 
1 1 1 3   14  9  f 787.816 39.435  770.259   74.765  768.670   106.236 771.818   105.239 775.524 57.142  777.640 56.440  -2.116089      80.31630 
1 1 1 3   14  10 o 288.895 17.807  101.715   12.359  109.405   17.861  94.649    17.120  298.317 25.030  277.142 25.887  21.17477       36.00877 
1 1 1 3   14  11 o 188.499 21.425  43.851    9.5773  0.0000    0.0000  43.851    9.5773  ?       ?       188.499 21.425  0.000000       21.42485 
1 1 1 3   14  12 o 359.769 20.421  158.393   17.664  162.364   25.251  154.587   24.719  361.755 29.159  352.893 29.277  8.862183       41.32107 
1 1 1 3   14  13 o 134.110 14.945  22.123    4.7567  13.890    6.8612  29.742    6.6003  104.190 27.044  155.207 17.945  -51.01640      32.45596 
1 1 1 3   14  14 o 241.629 26.167  72.971    15.021  72.971    15.021  0.0000    0.0000  241.629 26.167  ?       ?       0.000000       26.16680 
1 1 1 3   14  15 o 75.501  17.383  7.2431    3.1029  6.1590    4.5241  8.2061    4.2639  71.486  23.048  80.286  21.549  -8.800430      31.55297 
1 1 1 3   14  16 o 223.741 16.050  61.523    8.6122  47.050    12.528  74.490    11.859  191.922 27.851  245.092 20.221  -53.17007      34.41734 
1 1 1 3   14  17 o 169.912 20.775  36.217    8.3449  0.0000    0.0000  36.217    8.3449  ?       ?       169.912 20.775  0.000000       20.77479 
1 1 1 3   14  18 o 299.801 19.064  111.589   13.727  70.688    19.607  150.908   19.224  229.697 36.583  346.654 23.102  -116.9563      43.26646 
1 1 1 3   14  19 o 190.534 15.054  44.869    6.8687  29.862    9.9419  58.574    9.5007  150.490 28.405  216.708 18.331  -66.21724      33.80661 
1 1 1 3   14  20 o 50.984  19.362  2.3895    3.2865  2.3895    3.2865  0.0000    0.0000  50.984  19.362  ?       ?       0.000000       19.36226 
1 1 1 3   14  21 o 52.182  17.290  3.2525    2.5377  0.5889    3.5684  5.9781    3.6096  45.681  19.169  68.307  20.361  -22.62628      27.96452 
1 1 1 3   14  22 o 49.795  19.620  1.9452    3.4684  0.0000    0.0000  1.9452    3.4684  ?       ?       49.795  19.620  0.000000       19.62034 
1 1 1 3   14  23 f 123.790 18.831  19.729    5.4506  0.0000    0.0000  19.729    5.4506  ?       ?       123.790 18.831  0.000000       18.83079 
1 1 1 3   15  0  o 589.356 29.705  424.126   42.129  423.007   48.433  427.604   85.396  587.462 34.298  580.987 61.831  6.474854       70.70671 
1 1 1 3   15  1  o 1008.72 73.893  1304.95   178.703 1304.95   178.703 0.0000    0.0000  1008.72 73.893  ?       ?       0.000000       73.89293 
1 1 1 3   15  2  o 767.518 37.782  724.138   69.795  738.259   99.521  710.472   97.908  767.855 54.030  753.111 54.212  14.74445       76.53875 
1 1 1 3   15  3  o 226.561 16.406  62.483    8.9129  63.954    13.404  61.317    11.933  228.033 24.744  223.611 22.406  4.422516       33.38112 
1 1 1 3   15  4  o 659.742 47.338  543.144   74.898  0.0000    0.0000  543.144   74.898  ?       ?       659.742 47.338  0.000000       47.33809 
1 1 1 3   15  5  o 886.954 43.463  976.552   92.785  958.831   131.982 993.869   130.466 865.421 63.614  882.709 61.608  -17.28784      88.55666 
1 1 1 3   15  6  o 870.303 42.725  940.951   89.495  959.571   127.264 922.733   125.879 866.157 61.254  848.837 61.850  17.32050       87.04888 
1 1 1 3   15  7  o 619.996 46.338  482.233   68.858  482.233   68.858  0.0000    0.0000  619.996 46.338  ?       ?       0.000000       46.33811 
1 1 1 3   15  8  o 718.115 35.577  637.702   61.488  684.598   87.624  592.208   86.305  735.978 49.605  682.265 52.807  53.71283       72.45138 
1 1 1 3   15  9  o 371.426 20.678  168.434   18.469  190.426   26.778  148.482   25.506  393.104 28.408  346.214 30.837  46.89069       41.92791 
1 1 1 3   15  10 o 216.717 22.474  57.940    11.588  0.0000    0.0000  57.940    11.588  ?       ?       216.717 22.474  0.000000       22.47438 
1 1 1 3   15  11 o 307.150 18.586  115.355   13.718  122.951   19.735  108.254   19.082  315.211 26.169  295.387 27.058  19.82452       37.64220 
1 1 1 3   15  12 o 122.656 16.305  18.627    4.7087  21.910    6.8132  15.626    6.5151  131.984 22.167  110.557 24.998  21.42695       33.41051 
1 1 1 3   15  13 o 76.572  24.325  7.1287    5.0532  7.1287    5.0532  0.0000    0.0000  76.572  24.325  ?       ?       0.000000       24.32488 
1 1 1 3   15  14 o 101.781 16.119  12.947    3.8289  12.508    5.7873  13.289    5.1062  98.598  24.437  102.067 21.407  -3.468719      32.48705 
1 1 1 3   15  15 f 281.441 18.660  97.760    12.607  70.988    17.995  123.571   17.669  234.160 32.723  314.664 23.426  -80.50351      40.24449 
1 1 1 3   15  16 o 267.615 24.879  90.319    15.890  0.0000    0.0000  90.319    15.890  ?       ?       267.615 24.879  0.000000       24.87861 
1 1 1 3   15  17 o 92.063  17.174  10.756    3.6767  9.7888    5.4849  11.545    4.9547  87.050  24.864  94.413  22.126  -7.363678      33.28335 
1 1 1 3   15  18 o 91.430  17.056  10.636    3.6263  10.714    5.4589  10.575    4.8514  90.518  24.421  90.089  22.400  0.4283981      33.13863 
1 1 1 3   15  19 o 217.423 25.492  61.185    13.127  61.185    13.127  0.0000    0.0000  217.423 25.492  ?       ?       0.000000       25.49158 
1 1 1 3   15  20 o 258.795 17.816  83.908    11.063  49.924    15.879  115.967   15.423  188.636 36.183  302.167 21.277  -113.5303      41.97529 
1 1 1 3   15  21 o 153.810 14.827  29.556    5.4376  20.680    7.9077  37.517    7.4891  123.472 27.258  172.025 18.314  -48.55305      32.83902 
1 1 1 3   15  22 o 52.924  19.644  2.8778    3.3416  0.0000    0.0000  2.8778    3.3416  ?       ?       52.924  19.644  0.000000       19.64389 
1 1 1 3   16  0  o 437.488 34.491  235.629   36.135  235.629   36.135  0.0000    0.0000  437.488 34.491  ?       ?       0.000000       34.49075 
1 1 1 3   16  1  o 1067.08 52.144  1423.69   133.925 1459.36   190.293 1388.68   188.517 1061.41 74.738  1034.06 76.046  27.35547       106.6243 
1 1 1 3   16  2  o 600.239 24.204  438.951   35.003  443.853   63.415  436.803   41.977  597.215 44.298  597.520 29.187  -0.3048096     53.04939 
1 1 1 3   16  3  o 495.556 28.469  300.719   33.917  0.0000    0.0000  300.719   33.917  ?       ?       495.556 28.469  0.000000       28.46930 
1 1 1 3   16  4  o 1000.99 44.294  1246.47   106.777 1232.39   137.422 1267.92   169.621 984.938 58.049  986.363 71.720  -1.425293      92.26830 
1 1 1 3   16  5  o 273.128 17.344  90.832    11.378  91.961    16.690  89.851    15.551  273.461 25.577  270.568 24.058  2.893280       35.11341 
1 1 1 3   16  6  o 193.682 23.012  46.312    10.550  46.312    10.550  0.0000    0.0000  193.682 23.012  ?       ?       0.000000       23.01158 
1 1 1 3   16  7  o 430.305 23.279  226.419   24.094  229.245   34.747  223.801   33.439  429.993 33.741  425.124 32.835  4.868866       47.08088 
1 1 1 3   16  8  o 581.955 29.480  417.373   41.284  436.861   59.059  398.750   57.733  589.433 41.773  562.436 42.840  26.99670       59.83481 
1 1 1 3   16  9  o 249.671 23.262  76.887    13.860  0.0000    0.0000  76.887    13.860  ?       ?       249.671 23.262  0.000000       23.26189 
1 1 1 3   16  10 o 320.796 18.676  125.897   14.401  145.092   20.973  108.772   19.810  342.558 25.544  295.565 28.099  46.99353       37.97438 
1 1 1 3   16  11 o 466.739 25.085  269.257   28.162  286.057   40.319  253.253   39.353  475.742 35.357  446.648 36.822  29.09464       51.04831 
1 1 1 3   16  12 o 361.087 30.214  164.028   26.098  164.028   26.098  0.0000    0.0000  361.087 30.214  ?       ?       0.000000       30.21364 
1 1 1 3   16  13 o 145.514 15.628  26.135    5.4041  19.515    7.7442  32.420    7.5449  122.869 26.858  161.284 19.791  -38.41461      33.36232 
1 1 1 3   16  14 o 123.200 15.918  18.866    4.6239  9.2300    6.5067  28.698    6.5723  86.288  27.624  151.786 18.304  -65.49827      33.13783 
1 1 1 3   16  15 o 164.137 32.565  35.636    12.449  0.0000    0.0000  35.636    12.449  ?       ?       164.137 32.565  0.000000       32.56464 
1 1 1 3   16  16 o 186.094 16.116  42.868    7.1693  28.213    10.171  57.338    10.107  146.072 29.851  214.180 19.769  -68.10796      35.80394 
1 1 1 3   16  17 f 421.998 25.683  227.224   26.042  135.431   36.872  318.596   36.787  300.836 52.686  493.988 31.002  -193.1520      61.13055 
1 1 1 3   16  18 o 39.558  19.270  -10.1329  5.9300  -10.1329  5.9300  0.0000    0.0000  39.558  19.270  ?       ?       0.000000       19.26974 
1 1 1 3   16  19 o 89.951  17.029  10.370    3.5628  10.748    4.9831  9.9742    5.0958  90.204  22.858  86.880  23.661  3.324341       32.89841 
1 1 1 3   16  20 o 90.740  17.314  10.606    3.6547  7.8563    5.4466  12.858    4.9291  78.123  25.298  98.851  21.284  -20.72761      33.06040 
1 1 1 3   16  21 o 163.295 29.671  36.583    11.266  0.0000    0.0000  36.583    11.266  ?       ?       163.295 29.671  0.000000       29.67080 
1 1 1 3   17  0  f 310.099 15.166  116.717   11.320  130.190   17.123  106.258   15.087  326.634 21.839  295.025 21.326  31.60910       30.52418 
1 1 1 3   17  1  o 666.679 26.521  542.705   42.601  531.958   60.885  553.013   59.628  655.864 38.623  669.394 37.041  -13.53052      53.51430 
1 1 1 3   17  2  o 497.107 28.831  302.954   34.453  0.0000    0.0000  302.954   34.453  ?       ?       497.107 28.831  0.000000       28.83138 
1 1 1 3   17  3  o 112.242 16.815  15.609    4.4163  16.365    7.0369  15.118    5.6726  113.592 26.195  109.546 22.210  4.045738       34.34311 
1 1 1 3   17  4  o 355.827 17.812  154.034   15.253  146.897   19.673  164.790   24.151  346.426 23.665  366.152 27.522  -19.72641      36.29739 
1 1 1 3   17  5  o 679.469 38.344  574.035   62.645  574.035   62.645  0.0000    0.0000  679.469 38.344  ?       ?       0.000000       38.34415 
1 1 1 3   17  6  o 336.030 16.867  137.438   13.640  138.668   17.598  135.586   21.587  336.617 21.771  331.574 27.205  5.042877       34.84426 
1 1 1 3   17  7  o 128.560 16.040  20.377    4.8704  26.425    7.2018  15.279    6.6115  145.742 21.080  109.528 25.484  36.21315       33.07244 
1 1 1 3   17  8  o 530.657 39.884  356.422   50.723  0.0000    0.0000  356.422   50.723  ?       ?       530.657 39.884  0.000000       39.88427 
1 1 1 3   17  9  o 558.481 28.499  387.049   38.298  412.641   54.868  362.734   53.482  569.173 40.188  532.241 41.961  36.93188       58.10154 
1 1 1 3   17  10 o 611.337 31.646  468.523   46.548  508.884   66.475  429.694   65.202  626.327 44.247  572.196 47.631  54.13055       65.01110 
1 1 1 3   17  11 o 318.518 28.534  127.546   21.710  127.546   21.710  0.0000    0.0000  318.518 28.534  ?       ?       0.000000       28.53431 
1 1 1 3   17  12 o 375.940 21.746  175.111   19.653  169.651   28.224  180.250   27.381  364.367 32.423  376.922 30.346  -12.55420      44.40871 
1 1 1 3   17  13 o 88.993  18.518  10.090    3.8489  10.193    5.3272  9.9780    5.5672  88.963  24.177  88.175  25.005  0.7872391      34.78210 
1 1 1 3   17  14 o 104.052 24.443  14.076    6.0352  0.0000    0.0000  14.076    6.0352  ?       ?       104.052 24.443  0.000000       24.44315 
1 1 1 3   17  15 o 234.500 21.092  69.017    11.813  53.496    14.505  99.596    20.360  201.897 30.726  276.364 31.052  -74.46658      43.68359 
1 1 1 3   17  16 o 134.649 15.551  22.605    4.9624  21.734    7.1162  23.429    6.9235  129.419 23.647  135.083 21.985  -5.664261      32.28769 
1 1 1 3   17  17 o 127.425 23.306  21.174    6.9056  21.174    6.9056  0.0000    0.0000  127.425 23.306  ?       ?       0.000000       23.30597 
1 1 1 3   17  18 o 147.501 15.278  27.181    5.3617  18.120    7.5556  36.373    7.6099  115.850 27.440  169.444 18.925  -53.59453      33.33318 
1 1 1 3   17  19 o 190.837 16.092  45.632    7.3450  27.795    10.490  62.788    10.288  141.208 31.564  222.340 19.359  -81.13139      37.02801 
1 1 1 3   17  20 o 132.170 20.548  22.654    6.3439  0.0000    0.0000  22.654    6.3439  ?       ?       132.170 20.548  0.000000       20.54841 
1 1 1 3   18  0  o 427.115 18.373  221.760   18.902  222.777   23.055  219.672   33.011  427.370 22.424  421.939 32.660  5.430176       39.61683 
1 1 1 3   18  1  o 962.484 56.591  1179.68   130.919 0.0000    0.0000  1179.68   130.919 ?       ?       962.484 56.591  0.000000       56.59136 
1 1 1 3   18  2  o 187.443 13.737  42.776    6.1733  47.030    10.052  40.200    7.8223  195.428 21.669  181.087 18.136  14.34065       28.25690 
1 1 1 3   18  3  o 468.962 19.632  267.840   22.178  282.907   32.130  254.129   30.650  479.884 27.853  454.681 28.058  25.20337       39.53535 
1 1 1 3   18  4  o 282.821 26.942  98.835    18.174  98.835    18.174  0.0000    0.0000  282.821 26.942  ?       ?       0.000000       26.94200 
1 1 1 3   18  5  o 168.247 13.691  34.542    5.5131  36.230    10.016  33.809    6.6036  170.262 25.120  165.998 16.705  4.264038       30.16677 
1 1 1 3   18  6  o 302.276 16.009  111.349   11.641  107.315   20.040  113.403   14.301  293.694 28.626  304.355 19.567  -10.66129      34.67381 
1 1 1 3   18  7  o 307.147 26.323  117.058   19.331  0.0000    0.0000  117.058   19.331  ?       ?       307.147 26.323  0.000000       26.32336 
1 1 1 3   18  8  o 179.924 15.760  39.703    6.7769  40.093    10.054  39.378    9.1743  179.035 23.853  177.910 21.816  1.124527       32.32497 
1 1 1 3   18  9  o 218.488 16.349  58.541    8.5613  60.788    12.760  56.702    11.546  220.613 24.363  213.447 22.756  7.166214       33.33727 
1 1 1 3   18  10 o 385.775 25.977  185.911   24.052  191.034   29.755  176.251   40.858  387.708 32.075  361.502 48.000  26.20654       57.73035 
1 1 1 3   18  11 o 352.860 30.278  158.467   25.545  158.467   25.545  0.0000    0.0000  352.860 30.278  ?       ?       0.000000       30.27825 
1 1 1 3   18  12 o 365.462 22.745  166.678   19.969  126.179   28.684  204.763   27.816  307.764 39.516  401.291 28.906  -93.52716      48.95965 
1 1 1 3   18  13 o 163.820 22.286  34.005    8.5859  0.0000    0.0000  34.005    8.5859  ?       ?       163.820 22.286  0.000000       22.28620 
1 1 1 3   18  14 o 374.588 23.631  177.125   21.261  126.476   30.423  225.475   29.725  301.563 43.005  417.678 29.671  -116.1150      52.24720 
1 1 1 3   18  15 o 148.262 16.189  27.436    5.7006  23.680    8.3695  30.686    7.7860  133.900 26.826  155.121 21.356  -21.22112      34.28889 
1 1 1 3   18  16 o 168.473 25.993  37.209    10.232  37.209    10.232  0.0000    0.0000  168.473 25.993  ?       ?       0.000000       25.99284 
1 1 1 3   18  17 f 85.523  18.135  9.4624    3.6281  5.0502    5.0112  14.323    5.2596  67.028  24.186  104.616 21.542  -37.58795      32.38882 
1 1 1 3   18  18 o 88.496  16.696  10.064    3.4363  6.4532    4.9678  13.377    4.7583  71.980  24.198  101.206 20.183  -29.22607      31.51009 
1 1 1 3   19  0  o 346.773 22.231  147.043   18.514  0.0000    0.0000  147.043   18.514  ?       ?       346.773 22.231  0.000000       22.23106 
1 1 1 3   19  1  o 329.803 20.620  132.886   16.336  128.081   24.069  136.990   22.244  321.222 31.439  333.251 27.904  -12.02884      42.03583 
1 1 1 3   19  2  o 552.369 22.508  372.868   29.952  388.955   43.167  357.932   41.594  560.709 32.022  537.745 32.186  22.96350       45.40212 
1 1 1 3   19  3  o 569.222 32.957  402.400   45.097  402.400   45.097  0.0000    0.0000  569.222 32.957  ?       ?       0.000000       32.95663 
1 1 1 3   19  4  o 360.884 20.076  159.372   17.422  164.532   26.725  155.558   22.975  363.448 30.746  354.577 27.043  8.870483       40.94683 
1 1 1 3   19  5  o 460.143 24.667  260.943   27.303  259.026   39.416  262.712   37.855  453.076 36.339  457.251 34.547  -4.175446      50.14001 
1 1 1 3   19  6  o 227.375 23.015  64.121    12.460  0.0000    0.0000  64.121    12.460  ?       ?       227.375 23.015  0.000000       23.01497 
1 1 1 3   19  7  o 52.277  18.931  2.7780    3.0736  2.7892    4.4292  2.7676    4.2687  58.107  22.375  57.349  21.996  0.7575150      31.37670 
1 1 1 3   19  8  o 514.118 27.938  330.694   34.547  330.558   49.785  330.821   47.978  503.730 41.300  505.378 39.640  -1.647614      57.24496 
1 1 1 3   19  9  o 226.941 16.645  63.345    9.0563  78.923    13.693  51.234    12.074  251.532 22.797  201.395 25.396  50.13712       34.12724 
1 1 1 3   19  10 f 344.058 30.978  151.470   25.457  151.470   25.457  0.0000    0.0000  344.058 30.978  ?       ?       0.000000       30.97843 
1 1 1 3   19  11 o 233.124 19.762  67.627    11.018  65.329    20.667  68.540    13.023  219.211 40.545  233.309 23.437  -14.09874      46.83136 
1 1 1 3   19  12 o 401.586 33.202  210.750   31.902  0.0000    0.0000  210.750   31.902  ?       ?       401.586 33.202  0.000000       33.20152 
1 1 1 3   19  13 o 263.878 19.081  86.897    12.074  53.445    17.404  117.933   16.764  197.016 37.967  305.507 22.895  -108.4912      44.33643 
1 1 1 3   19  14 o 260.516 19.015  85.015    11.877  65.899    17.062  102.986   16.543  221.318 32.935  283.647 24.395  -62.32945      40.98559 
1 1 1 3   19  15 o 171.060 26.970  38.607    10.770  38.607    10.770  0.0000    0.0000  171.060 26.970  ?       ?       0.000000       26.97012 
1 1 1 3   19  16 o 167.947 16.575  35.397    6.6333  24.883    9.5013  45.395    9.2648  134.772 29.976  188.504 20.698  -53.73190      36.42746 
1 1 1 3   19  17 o 60.472  18.590  4.6292    2.9768  1.7291    4.2703  7.3707    4.1519  52.728  21.428  75.034  21.696  -22.30594      30.49412 
1 1 1 3   20  0  o 639.885 33.225  507.972   51.151  492.891   73.412  522.203   71.311  620.282 49.431  640.713 46.416  -20.43073      67.80789 
1 1 1 3   20  1  o 922.537 55.479  1109.59   122.993 1118.39   213.305 1105.21   150.538 848.231 106.503 901.811 69.683  -53.58032      127.2740 
1 1 1 3   20  2  o 271.591 19.973  90.490    13.005  90.908    15.330  89.418    24.559  271.358 23.636  263.906 39.782  7.452179       46.27361 
1 1 1 3   20  3  o 658.763 50.142  566.543   79.148  566.543   79.148  0.0000    0.0000  658.763 50.142  ?       ?       0.000000       50.14225 
1 1 1 3   20  4  o 244.875 19.727  73.784    11.564  59.701    19.817  81.056    14.240  213.796 39.860  255.803 23.313  -42.00671      46.17723 
1 1 1 3   20  5  o 463.292 29.564  268.552   32.895  275.033   60.114  265.782   39.301  448.758 56.753  457.116 35.900  -8.357788      67.15437 
1 1 1 3   20  6  o 207.624 18.186  53.149    9.0240  63.745    15.659  47.880    11.042  223.938 29.695  195.472 23.894  28.46555       38.11458 
1 1 1 3   20  7  o 374.270 21.516  173.377   19.360  193.807   28.467  155.798   26.406  391.092 30.388  349.745 31.614  41.34677       43.85097 
1 1 1 3   20  8  o 74.678  21.185  7.0757    3.9952  8.1560    7.1194  6.5791    4.8268  83.712  28.951  73.602  23.813  10.10973       37.48627 
1 1 1 3   20  9  o 118.457 28.186  18.394    7.9432  18.394    7.9432  0.0000    0.0000  118.457 28.186  ?       ?       0.000000       28.18568 
1 1 1 3   20  10 o 63.931  19.900  5.0494    3.3986  9.8578    5.8709  2.6258    4.1681  87.609  25.931  56.034  21.672  31.57438       33.79432 
1 1 1 3   20  11 o 241.174 20.920  72.977    12.060  46.100    22.645  83.620    14.249  176.025 50.599  257.191 23.198  -81.16556      55.66296 
1 1 1 3   20  12 o 258.598 25.065  85.652    15.452  0.0000    0.0000  85.652    15.452  ?       ?       258.598 25.065  0.000000       25.06480 
1 1 1 3   20  13 o 239.964 18.401  72.124    10.579  49.796    15.278  92.690    14.662  190.565 34.476  269.738 22.727  -79.17339      41.29269 
1 1 1 3   20  14 o 251.136 18.823  79.317    11.329  59.581    16.429  97.211    15.644  208.417 33.808  274.973 23.799  -66.55576      41.34494 
1 1 1 3   20  15 o 223.658 21.890  64.247    11.669  49.310    14.810  88.698    18.949  188.094 33.859  255.580 31.367  -67.48567      46.15539 
1 1 1 3   20  16 o 120.401 17.767  18.516    5.0094  10.042    6.9974  27.425    7.1746  87.370  28.700  145.582 21.021  -58.21191      35.57489 
1 1 1 3   21  0  o 255.317 18.810  79.930    11.513  82.012    17.380  78.301    15.369  256.095 28.598  251.002 25.726  5.093658       38.46666 
1 1 1 3   21  1  f 219.996 16.740  59.277    8.8244  59.438    12.266  59.105    12.704  218.759 23.598  217.880 24.581  0.8786621      34.07489 
1 1 1 3   21  2  o 260.925 21.959  84.120    13.704  84.120    13.704  0.0000    0.0000  260.925 21.959  ?       ?       0.000000       21.95878 
1 1 1 3   21  3  o 250.100 18.594  76.910    11.147  56.954    16.457  93.825    15.151  210.466 33.511  275.108 23.023  -64.64143      40.65775 
1 1 1 3   21  4  o 150.718 17.376  28.127    6.2069  30.020    9.1929  26.541    8.4143  153.648 25.689  144.444 25.036  9.204010       35.87060 
1 1 1 3   21  5  o 93.843  25.320  11.327    5.8680  0.0000    0.0000  11.327    5.8680  ?       ?       93.843  25.320  0.000000       25.32010 
1 1 1 3   21  6  o 203.042 14.377  50.550    7.0018  59.133    12.853  46.928    8.3495  216.480 25.054  194.736 17.962  21.74377       30.82750 
1 1 1 3   21  7  f 79.261  22.167  8.0259    4.4068  8.1966    8.4577  7.9623    5.1630  86.442  31.389  79.660  24.482  6.782143       39.80756 
1 1 1 3   21  8  o 359.189 32.477  167.283   27.859  167.283   27.859  0.0000    0.0000  359.189 32.477  ?       ?       0.000000       32.47683 
1 1 1 3   21  9  o 248.318 14.892  75.864    8.8867  86.816    15.949  70.934    10.702  261.071 25.635  238.778 18.714  22.29265       31.73913 
1 1 1 3   21  10 o 155.271 17.028  30.105    6.2787  27.073    9.4522  32.500    8.3995  143.102 28.362  159.547 22.424  -16.44569      36.15620 
1 1 1 3   21  11 o 131.279 23.363  22.380    7.1332  0.0000    0.0000  22.380    7.1332  ?       ?       131.279 23.363  0.000000       23.36303 
1 1 1 3   21  12 o 168.340 17.098  35.520    6.8525  19.651    10.005  49.543    9.4046  119.158 33.428  197.854 19.961  -78.69604      38.93468 
1 1 1 3   21  13 o 230.336 18.144  66.675    10.008  46.402    14.654  84.400    13.702  182.674 34.491  256.811 22.322  -74.13742      41.08358 
1 1 1 3   21  14 o 143.104 29.569  28.040    9.8775  28.040    9.8775  0.0000    0.0000  143.104 29.569  ?       ?       0.000000       29.56857 
1 1 1 3   22  0  o 108.940 23.616  15.165    6.0318  9.8549    9.2224  19.134    7.9736  93.495  32.909  121.854 27.730  -28.35864      43.03455 
1 1 1 3   22  1  o 260.156 24.418  84.349    15.157  84.349    15.157  0.0000    0.0000  260.156 24.418  ?       ?       0.000000       24.41760 
1 1 1 3   22  2  o 231.499 13.738  65.459    7.6434  57.479    14.755  68.386    8.9357  212.318 29.588  236.204 15.760  -23.88568      33.52386 
1 1 1 3   22  3  o 191.280 20.391  45.541    9.2713  48.871    11.830  40.241    14.926  196.615 25.524  174.100 36.672  22.51482       44.68020 
1 1 1 3   22  4  f 233.519 24.283  68.544    13.490  0.0000    0.0000  68.544    13.490  ?       ?       233.519 24.283  0.000000       24.28265 
1 1 1 3   22  5  o 266.953 15.813  87.555    10.145  101.186   18.212  81.421    12.217  282.511 27.031  256.081 19.917  26.42975       33.57598 
1 1 1 3   22  6  o 288.755 19.529  103.506   13.534  109.168   20.355  99.019    18.119  291.697 29.301  278.796 27.268  12.90161       40.02603 
1 1 1 3   22  7  o 127.822 27.576  21.472    8.2595  21.472    8.2595  0.0000    0.0000  127.822 27.576  ?       ?       0.000000       27.57569 
1 1 1 3   22  8  o 171.070 17.777  36.548    7.2352  38.137    11.607  35.538    9.2528  170.220 29.301  166.569 23.675  3.650894       37.67016 
1 1 1 3   22  9  o 229.079 17.724  65.420    9.7261  62.293    14.353  68.076    13.226  218.572 27.829  230.690 24.103  -12.11864      36.81578 
1 1 1 3   22  10 o 214.385 17.974  57.550    9.2172  0.0000    0.0000  57.550    9.2172  ?       ?       214.385 17.974  0.000000       17.97373 
1 1 1 3   22  11 o 114.828 18.652  16.859    4.9935  14.619    7.4707  18.668    6.7136  103.947 28.785  118.959 24.201  -15.01217      37.60670 
1 1 1 3   22  12 o 199.883 17.470  50.250    8.3456  41.402    12.354  57.678    11.319  174.378 30.452  211.555 22.507  -37.17696      37.86665 
1 1 1 3   22  13 o 50.338  21.028  0.9561    4.2653  0.9561    4.2653  0.0000    0.0000  50.338  21.028  ?       ?       0.000000       21.02822 
1 1 1 3   23  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   23  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   23  2  o 350.869 18.485  151.781   15.603  134.488   26.405  161.060   19.342  321.981 34.506  359.735 22.382  -37.75357      41.12868 
1 1 1 3   23  3  o 160.094 25.586  32.826    9.5564  0.0000    0.0000  32.826    9.5564  ?       ?       160.094 25.586  0.000000       25.58617 
1 1 1 3   23  4  o 107.361 18.932  14.623    4.7278  12.746    7.5809  15.818    6.0480  99.094  29.500  110.622 23.379  -11.52782      37.64073 
1 1 1 3   23  5  o 323.995 20.341  130.835   15.830  141.970   23.431  121.484   21.472  331.912 29.549  307.019 29.324  24.89285       41.62997 
1 1 1 3   23  6  o 66.476  26.724  3.0564    6.5616  3.0564    6.5616  0.0000    0.0000  66.476  26.724  ?       ?       0.000000       26.72389 
1 1 1 3   23  7  o 203.007 17.869  51.455    8.6686  49.653    13.671  52.667    11.211  193.678 30.223  203.117 23.282  -9.439117      38.15081 
1 1 1 3   23  8  o 186.607 17.340  43.552    7.7223  52.374    12.133  37.543    10.012  200.932 25.591  169.901 25.170  31.03094       35.89427 
1 1 1 3   23  9  o 87.248  26.079  10.004    5.9153  0.0000    0.0000  10.004    5.9153  ?       ?       87.248  26.079  0.000000       26.07900 
1 1 1 3   23  10 o 100.253 19.769  13.043    4.6146  13.915    6.9107  12.341    6.1992  101.447 27.523  95.925  26.086  5.521332       37.92064 
1 1 1 3   23  11 o 102.655 19.328  13.658    4.6145  15.969    6.9892  11.872    6.1440  108.513 26.831  93.921  26.140  14.59180       37.46001 
1 1 1 3   24  0  o 229.387 18.134  65.100    9.9610  62.206    13.991  68.075    14.185  221.083 26.757  231.812 25.782  -10.73000      37.15672 
1 1 1 3   24  1  o 49.172  19.854  1.3904    3.6387  1.0671    4.8845  1.7935    5.4544  54.394  22.595  59.020  24.130  -4.625332      33.05747 
1 1 1 3   24  2  o 327.453 29.864  137.986   23.349  0.0000    0.0000  137.986   23.349  ?       ?       327.453 29.864  0.000000       29.86366 
1 1 1 3   24  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   24  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   24  5  o 190.154 37.789  50.149    16.737  50.149    16.737  0.0000    0.0000  190.154 37.789  ?       ?       0.000000       37.78933 
1 1 1 3   24  6  o 272.086 19.326  92.877    12.612  99.268    19.185  88.012    16.738  274.779 29.375  260.216 27.037  14.56241       39.92355 
1 1 1 3   24  7  o 100.148 21.781  13.116    5.1160  17.955    8.8878  10.719    6.2565  114.524 31.272  90.116  26.793  24.40825       41.17980 
1 1 1 3   24  8  o 257.312 26.082  86.401    15.979  0.0000    0.0000  86.401    15.979  ?       ?       257.312 26.082  0.000000       26.08191 
1 1 1 3   24  9  o 286.825 22.394  105.580   15.384  106.414   27.180  105.188   18.661  267.670 43.556  281.886 27.782  -14.21518      51.66213 
1 1 1 3   24  10 o 165.600 18.039  34.734    7.0955  21.901    10.511  45.477    9.6175  124.153 34.051  187.948 21.587  -63.79433      40.31721 
1 1 1 3   25  0  o 141.346 16.615  24.899    5.5615  22.792    9.6443  25.948    6.8073  130.663 31.036  143.288 20.241  -12.62561      37.05337 
1 1 1 3   25  1  f 185.464 24.979  44.119    10.900  0.0000    0.0000  44.119    10.900  ?       ?       185.464 24.979  0.000000       24.97898 
1 1 1 3   25  2  o 233.526 16.983  67.693    9.5092  72.639    13.459  62.764    13.437  238.959 23.640  220.975 25.663  17.98480       34.89184 
1 1 1 3   25  3  o 111.495 22.541  16.172    5.8587  21.098    9.1878  12.797    7.6056  124.849 30.700  98.323  29.613  26.52597       42.65467 
1 1 1 3   25  4  o 181.327 29.702  43.792    12.553  43.792    12.553  0.0000    0.0000  181.327 29.702  ?       ?       0.000000       29.70222 
1 1 1 3   25  5  o 253.751 18.851  80.859    11.466  89.920    17.279  73.730    15.327  261.982 27.740  237.349 27.241  24.63226       38.87864 
1 1 1 3   25  6  o 217.551 17.929  59.442    9.3334  81.661    14.958  45.277    11.944  250.859 25.032  184.781 27.619  66.07813       37.27527 
1 1 1 3   25  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   25  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 3   26  0  o 348.849 20.861  152.868   17.489  0.0000    0.0000  152.868   17.489  ?       ?       348.849 20.861  0.000000       20.86052 
1 1 1 3   26  1  o 55.203  22.266  1.9584    4.5715  1.1470    6.1045  2.9946    6.8981  59.532  25.032  67.136  27.253  -7.604244      37.00396 
1 1 1 3   26  2  o 374.467 19.797  176.063   17.834  183.306   30.334  172.237   22.046  368.121 34.535  366.132 25.093  1.988739       42.68863 
1 1 1 3   26  3  o 312.927 33.414  132.479   24.853  132.479   24.853  0.0000    0.0000  312.927 33.414  ?       ?       0.000000       33.41383 
1 1 1 3   26  4  o 373.551 17.864  174.636   16.064  204.762   30.621  163.196   18.869  388.662 32.944  357.874 21.945  30.78793       39.58419 
1 1 1 3   26  5  f 83.155  22.882  9.1348    4.7376  4.4238    8.7960  11.060    5.6230  75.632  30.747  90.993  24.885  -15.36112      39.55552 
1 1 1 3   26  6  o 65.642  23.387  4.9560    4.6694  0.0000    0.0000  4.9560    4.6694  ?       ?       65.642  23.387  0.000000       23.38705 
1 1 1 3   27  0  o 230.494 17.690  66.480    9.7687  72.609    12.737  57.725    15.223  238.482 22.384  207.070 31.438  31.41145       38.59293 
1 1 1 3   27  1  o 94.094  26.920  11.829    6.4243  12.336    9.7512  11.440    8.5395  97.608  33.875  93.878  31.726  3.730736       46.41224 
1 1 1 3   27  2  o 119.809 35.616  20.368    11.056  20.368    11.056  0.0000    0.0000  119.809 35.616  ?       ?       0.000000       35.61567 
1 1 1 3   27  3  o 155.248 17.406  30.443    6.4118  35.154    10.569  27.700    8.0655  161.710 28.091  145.273 23.822  16.43768       36.83150 
1 1 1 3   28  0  o 172.872 23.300  38.863    9.4770  37.279    14.369  40.083    12.608  160.538 37.719  170.679 31.765  -10.14117      49.31281 
1 1 1 3   28  1  o 324.726 35.326  146.726   27.248  146.726   27.248  0.0000    0.0000  324.726 35.326  ?       ?       0.000000       35.32590 
1 1 1 4   -30 7  o 132.126 26.074  23.188    8.0218  15.275    11.123  31.763    11.579  106.614 36.208  151.828 32.567  -45.21391      48.69920 
1 1 1 4   -30 8  o 223.812 22.317  64.093    11.898  66.304    15.621  61.038    18.363  222.991 29.758  207.931 37.980  15.06000       48.24913 
1 1 1 4   -30 9  o 104.264 38.742  13.571    13.004  0.0000    0.0000  13.571    13.004  ?       ?       104.264 38.742  0.000000       38.74216 
1 1 1 4   -30 10 o 89.441  30.131  10.241    7.7023  1.5899    9.5620  26.226    12.998  72.506  30.942  135.188 38.164  -62.68201      49.13127 
1 1 1 4   -30 11 o 76.786  30.131  5.4667    8.1504  3.8314    10.529  7.9119    12.875  79.522  33.115  92.600  37.361  -13.07808      49.92411 
1 1 1 4   -30 12 o 241.812 33.123  79.478    18.829  79.478    18.829  0.0000    0.0000  241.812 33.123  ?       ?       0.000000       33.12331 
1 1 1 4   -30 13 o 93.363  31.111  11.350    8.2141  11.492    11.084  11.177    12.234  97.116  35.826  98.033  37.327  -0.9165802     51.73755 
1 1 1 4   -30 14 o 77.308  30.640  5.3263    8.5039  4.6073    10.346  6.8236    14.930  80.501  33.108  94.569  39.411  -14.06829      51.47245 
1 1 1 4   -30 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -30 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -30 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -30 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 3  o 76.098  28.150  6.3815    6.8518  9.8687    7.4887  -11.5419  16.978  88.041  29.710  77.249  36.202  10.79186       46.83253 
1 1 1 4   -29 4  o 183.305 19.370  42.503    8.4426  43.341    10.626  41.068    13.902  182.590 24.743  172.064 34.666  10.52611       42.59034 
1 1 1 4   -29 5  o 171.572 21.016  37.566    8.5236  37.566    8.5236  0.0000    0.0000  171.572 21.016  ?       ?       0.000000       21.01606 
1 1 1 4   -29 6  o 77.927  29.289  6.4580    7.4758  12.685    10.281  -0.5293   10.890  99.503  34.768  73.180  32.111  26.32346       47.32778 
1 1 1 4   -29 7  o 82.357  31.544  6.9553    8.7703  6.4590    12.617  7.4194    12.200  89.915  36.723  90.852  36.468  -0.9360657     51.75444 
1 1 1 4   -29 8  o 244.795 30.867  79.549    17.837  0.0000    0.0000  79.549    17.837  ?       ?       244.795 30.867  0.000000       30.86690 
1 1 1 4   -29 9  o 240.811 19.675  72.887    11.339  68.724    15.129  78.222    17.127  229.317 27.901  243.609 29.736  -14.29193      40.77642 
1 1 1 4   -29 10 o 82.357  30.902  7.2841    8.3143  6.2612    11.122  8.5800    12.518  86.413  34.773  94.032  37.205  -7.619606      50.92535 
1 1 1 4   -29 11 o 213.081 31.950  60.748    15.930  60.748    15.930  0.0000    0.0000  213.081 31.950  ?       ?       0.000000       31.94983 
1 1 1 4   -29 12 o 108.280 27.751  15.681    7.2872  16.896    10.533  14.566    10.092  111.624 35.076  104.894 34.468  6.729378       49.17668 
1 1 1 4   -29 13 o 324.317 17.836  130.967   13.912  116.350   19.476  146.196   19.878  299.621 27.221  338.220 24.511  -38.59872      36.63013 
1 1 1 4   -29 14 o 171.643 44.039  43.260    18.338  0.0000    0.0000  43.260    18.338  ?       ?       171.643 44.039  0.000000       44.03853 
1 1 1 4   -29 15 o 346.529 24.194  153.393   20.113  139.490   26.825  171.245   30.398  320.816 35.212  354.876 35.977  -34.05972      50.34158 
1 1 1 4   -29 16 o 109.298 34.181  16.208    10.015  23.361    13.062  6.0083    15.598  128.519 38.831  95.399  40.057  33.12000       55.78882 
1 1 1 4   -29 17 o 254.381 19.515  81.380    11.894  80.459    14.420  83.341    21.035  250.300 24.163  245.850 36.551  4.450424       43.81533 
1 1 1 4   -29 18 o 255.278 24.128  83.765    14.694  83.765    14.694  0.0000    0.0000  255.278 24.128  ?       ?       0.000000       24.12805 
1 1 1 4   -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -29 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -28 0  o 198.539 18.211  49.554    8.6316  67.351    12.057  30.841    12.363  229.718 22.009  148.288 35.084  81.42993       41.41600 
1 1 1 4   -28 1  o 180.059 32.926  44.297    13.786  0.0000    0.0000  44.297    13.786  ?       ?       180.059 32.926  0.000000       32.92598 
1 1 1 4   -28 2  o 118.889 25.644  18.740    7.1439  18.111    9.3617  19.618    11.054  114.930 32.369  118.842 35.680  -3.911644      48.17474 
1 1 1 4   -28 3  o 305.611 14.949  115.297   10.996  145.018   15.369  84.124    15.740  340.716 18.757  255.230 25.902  85.48634       31.98023 
1 1 1 4   -28 4  o 98.223  29.595  12.776    7.5950  12.776    7.5950  0.0000    0.0000  98.223  29.595  ?       ?       0.000000       29.59468 
1 1 1 4   -28 5  o 167.345 26.551  36.553    10.369  31.702    11.472  58.211    24.239  153.096 32.067  195.323 50.897  -42.22694      60.15673 
1 1 1 4   -28 6  o 111.896 29.206  16.780    7.9725  16.145    11.362  17.395    11.190  110.320 36.585  113.569 36.211  -3.248894      51.47544 
1 1 1 4   -28 7  o 77.273  31.953  3.4232    9.7062  0.0000    0.0000  3.4232    9.7062  ?       ?       77.273  31.953  0.000000       31.95286 
1 1 1 4   -28 8  o 115.569 30.031  17.925    8.4541  18.947    10.996  16.447    13.221  118.024 35.620  112.687 39.423  5.337219       53.13184 
1 1 1 4   -28 9  o 79.696  29.432  6.8675    7.4846  7.6391    9.6473  5.7009    11.862  86.620  33.107  87.610  35.673  -0.9900284     48.66865 
1 1 1 4   -28 10 o 102.500 36.866  12.776    11.632  12.776    11.632  0.0000    0.0000  102.500 36.866  ?       ?       0.000000       36.86608 
1 1 1 4   -28 11 o 303.416 18.515  114.497   13.498  126.661   17.994  98.846    20.411  316.252 23.741  274.418 31.372  41.83365       39.34225 
1 1 1 4   -28 12 o 86.236  30.818  8.6584    8.1143  12.873    9.8898  -0.0221   14.193  100.681 34.142  84.270  36.826  16.41096       50.21796 
1 1 1 4   -28 13 o 216.200 39.236  64.526    19.726  0.0000    0.0000  64.526    19.726  ?       ?       216.200 39.236  0.000000       39.23630 
1 1 1 4   -28 14 o 115.591 32.192  18.021    9.3149  24.019    11.313  5.3966    16.413  132.357 34.910  97.266  40.980  35.09084       53.83354 
1 1 1 4   -28 15 o 56.508  25.966  -5.0642   8.1018  -9.7284   10.026  3.7147    13.754  58.205  27.446  88.620  37.435  -30.41534      46.41837 
1 1 1 4   -28 16 o 275.131 17.239  93.968    11.393  81.696    14.774  111.971   17.896  252.917 24.503  295.896 25.294  -42.97931      35.21605 
1 1 1 4   -28 17 o 139.436 34.640  26.789    11.609  26.789    11.609  0.0000    0.0000  139.436 34.640  ?       ?       0.000000       34.63979 
1 1 1 4   -28 18 o 244.102 21.417  75.339    12.494  65.621    14.974  97.607    22.667  223.963 28.326  267.914 35.951  -43.95055      45.76934 
1 1 1 4   -28 19 o 83.028  31.531  7.2236    8.7155  0.2266    10.558  22.190    15.441  73.613  31.971  125.918 42.662  -52.30569      53.31203 
1 1 1 4   -28 20 o 197.040 43.261  56.549    20.014  0.0000    0.0000  56.549    20.014  ?       ?       197.040 43.261  0.000000       43.26105 
1 1 1 4   -28 21 o 159.798 27.353  33.802    10.173  36.601    15.464  31.666    13.509  159.077 40.242  149.275 37.529  9.802689       55.02578 
1 1 1 4   -28 22 o 104.266 34.478  14.611    10.093  0.7687    11.940  49.260    18.891  78.077  33.953  182.163 43.547  -104.0859      55.21935 
1 1 1 4   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -28 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -27 0  o 188.886 24.245  45.949    10.801  0.0000    0.0000  45.949    10.801  ?       ?       188.886 24.245  0.000000       24.24495 
1 1 1 4   -27 1  o 145.968 20.032  27.045    6.8733  34.489    9.1804  17.550    10.368  163.575 23.957  113.695 34.646  49.87962       42.12225 
1 1 1 4   -27 2  o 67.637  25.396  4.5765    5.6175  7.4632    6.9660  -0.7919   9.4997  80.245  28.568  68.690  30.070  11.55562       41.47691 
1 1 1 4   -27 3  o 47.797  22.804  -9.0063   7.3284  -9.0063   7.3284  0.0000    0.0000  47.797  22.804  ?       ?       0.000000       22.80432 
1 1 1 4   -27 4  o 87.412  25.567  9.9010    5.7361  8.6485    7.2924  11.934    9.2893  84.804  29.302  97.470  33.089  -12.66618      44.19799 
1 1 1 4   -27 5  o 88.773  24.753  10.244    5.5037  10.873    6.9720  9.2020    8.9654  91.912  28.485  89.528  32.344  2.383492       43.09904 
1 1 1 4   -27 6  o 221.306 27.710  63.126    14.481  0.0000    0.0000  63.126    14.481  ?       ?       221.306 27.710  0.000000       27.70990 
1 1 1 4   -27 7  o 294.364 22.228  108.701   15.680  102.402   21.501  115.857   22.916  279.852 32.424  297.864 32.388  -18.01263      45.82899 
1 1 1 4   -27 8  o 86.343  29.410  9.0031    7.3396  10.686    9.8814  6.9323    10.962  95.387  34.017  88.651  34.896  6.735245       48.73317 
1 1 1 4   -27 9  o 248.419 21.332  77.236    12.670  70.325    14.701  97.190    24.980  234.768 26.394  268.112 39.798  -33.34424      47.75483 
1 1 1 4   -27 10 o 299.467 22.630  112.440   16.240  105.726   18.035  141.230   37.345  288.542 26.174  314.381 50.946  -25.83951      57.27613 
1 1 1 4   -27 11 o 188.676 22.114  44.878    9.8821  47.655    14.278  42.324    13.691  190.256 32.235  178.749 32.939  11.50681       46.08785 
1 1 1 4   -27 12 o 182.537 26.239  42.750    11.231  35.363    18.496  47.064    14.136  158.058 45.819  189.093 32.112  -31.03471      55.95135 
1 1 1 4   -27 13 o 103.393 34.062  13.604    9.8540  29.832    18.852  7.5039    11.559  146.087 47.045  91.315  35.867  54.77147       59.15808 
1 1 1 4   -27 14 o 178.713 21.919  40.317    9.2592  46.963    12.651  32.650    13.588  190.465 28.377  154.810 36.884  35.65520       46.53705 
1 1 1 4   -27 15 o 147.176 28.264  28.353    9.6777  31.277    12.121  23.210    16.074  152.560 33.799  131.029 43.517  21.53125       55.10100 
1 1 1 4   -27 16 o 62.444  29.293  -9.9711   11.164  -9.9711   11.164  0.0000    0.0000  62.444  29.293  ?       ?       0.000000       29.29310 
1 1 1 4   -27 17 o 100.307 32.067  12.999    8.7704  22.716    10.582  -8.3225   15.675  129.601 33.558  78.515  36.093  51.08653       49.28304 
1 1 1 4   -27 18 o 154.257 25.087  30.739    9.0221  27.034    10.404  41.970    18.114  142.124 31.182  171.418 43.658  -29.29396      53.65015 
1 1 1 4   -27 19 o 115.697 39.568  17.631    13.288  0.0000    0.0000  17.631    13.288  ?       ?       115.697 39.568  0.000000       39.56841 
1 1 1 4   -27 20 o 96.487  33.060  11.711    9.2770  20.420    13.581  4.0913    12.702  122.137 39.975  86.544  36.231  35.59241       53.95064 
1 1 1 4   -27 21 o 171.001 27.965  38.490    11.146  30.025    15.365  47.893    16.194  144.472 41.725  185.633 37.428  -41.16125      56.05262 
1 1 1 4   -27 22 o 86.717  34.139  7.1607    10.492  7.1607    10.492  0.0000    0.0000  86.717  34.139  ?       ?       0.000000       34.13865 
1 1 1 4   -27 23 o 190.508 19.934  45.948    9.0328  60.598    14.320  36.267    11.641  214.349 28.367  163.989 30.526  50.36012       41.67174 
1 1 1 4   -27 24 o 149.711 27.997  29.972    9.7474  13.210    12.597  54.989    15.389  102.973 38.155  200.742 32.891  -97.76881      50.37455 
1 1 1 4   -27 25 o 135.612 40.982  27.129    14.549  0.0000    0.0000  27.129    14.549  ?       ?       135.612 40.982  0.000000       40.98200 
1 1 1 4   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -27 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -26 0  o 126.526 23.264  20.701    6.8445  28.775    9.9704  13.506    9.4129  147.425 29.047  102.013 33.273  45.41195       44.16818 
1 1 1 4   -26 1  o 170.446 19.566  36.486    7.9053  72.958    13.555  17.685    9.7319  239.899 23.713  114.835 33.220  125.0640       40.81540 
1 1 1 4   -26 2  o 181.228 19.396  41.107    8.3544  41.107    8.3544  0.0000    0.0000  181.228 19.396  ?       ?       0.000000       19.39577 
1 1 1 4   -26 3  o 216.072 19.626  58.221    10.126  62.193    13.733  53.488    14.990  220.679 26.293  201.933 31.799  18.74599       41.26143 
1 1 1 4   -26 4  o 373.028 18.290  171.894   16.422  183.050   23.120  160.535   23.329  381.082 25.272  355.464 27.396  25.61807       37.27202 
1 1 1 4   -26 5  o 227.638 27.593  66.242    14.855  0.0000    0.0000  66.242    14.855  ?       ?       227.638 27.593  0.000000       27.59254 
1 1 1 4   -26 6  o 320.299 17.653  126.459   13.598  121.720   18.083  132.626   20.628  311.386 24.246  323.860 26.617  -12.47446      36.00443 
1 1 1 4   -26 7  o 107.485 28.314  15.104    7.4483  16.418    9.1242  12.480    12.895  111.850 32.108  105.223 38.672  6.626884       50.26387 
1 1 1 4   -26 8  o 248.296 19.074  76.347    11.346  72.230    14.756  82.301    17.746  238.906 26.003  253.559 29.542  -14.65312      39.35575 
1 1 1 4   -26 9  o 308.708 25.405  119.827   18.767  119.827   18.767  0.0000    0.0000  308.708 25.405  ?       ?       0.000000       25.40504 
1 1 1 4   -26 10 o 171.942 23.540  37.376    9.5154  40.325    12.114  32.625    15.375  176.611 29.449  154.747 40.639  21.86319       50.18719 
1 1 1 4   -26 11 o 279.783 20.043  97.015    13.448  84.087    18.873  110.352   19.169  255.653 31.225  295.375 27.185  -39.72235      41.40076 
1 1 1 4   -26 12 o 470.589 35.111  286.575   39.603  0.0000    0.0000  286.575   39.603  ?       ?       470.589 35.111  0.000000       35.11093 
1 1 1 4   -26 13 o 190.892 21.006  45.558    9.5212  40.859    12.023  53.460    15.592  177.923 28.988  202.271 33.070  -24.34853      43.97631 
1 1 1 4   -26 14 o 291.038 20.476  105.132   14.295  92.580    17.606  129.418   24.490  270.102 27.377  316.815 32.478  -46.71268      42.47720 
1 1 1 4   -26 15 o 173.944 27.238  38.864    11.063  38.864    11.063  0.0000    0.0000  173.944 27.238  ?       ?       0.000000       27.23821 
1 1 1 4   -26 16 o 214.110 22.689  57.602    11.550  51.561    14.311  68.889    19.562  199.233 30.740  227.680 36.846  -28.44759      47.98481 
1 1 1 4   -26 17 o 294.778 19.340  107.734   13.688  67.239    17.563  170.386   21.845  226.619 33.075  368.095 24.725  -141.4768      41.29517 
1 1 1 4   -26 18 o 180.766 36.301  43.977    15.291  0.0000    0.0000  43.977    15.291  ?       ?       180.766 36.301  0.000000       36.30110 
1 1 1 4   -26 19 o 302.274 22.312  114.555   16.168  91.501    22.340  139.911   23.428  262.111 36.274  329.625 29.761  -67.51382      46.92016 
1 1 1 4   -26 20 o 442.415 24.519  247.052   26.086  247.299   38.719  246.846   35.301  430.230 37.656  433.685 33.987  -3.454987      50.72564 
1 1 1 4   -26 21 o 331.539 28.375  141.619   22.494  141.619   22.494  0.0000    0.0000  331.539 28.375  ?       ?       0.000000       28.37533 
1 1 1 4   -26 22 o 299.381 22.901  113.373   16.427  108.575   18.410  132.114   36.382  290.706 26.523  297.189 52.634  -6.482849      58.93931 
1 1 1 4   -26 23 o 78.367  30.610  5.6439    8.3798  1.6588    11.392  10.342    12.370  78.675  33.679  97.536  37.436  -18.86128      50.35605 
1 1 1 4   -26 24 o 294.915 27.662  113.338   19.466  0.0000    0.0000  113.338   19.466  ?       ?       294.915 27.662  0.000000       27.66230 
1 1 1 4   -26 25 o 171.646 37.144  41.606    14.945  41.026    24.987  41.929    18.648  159.142 54.264  166.771 45.197  -7.629654      70.62120 
1 1 1 4   -26 26 o 192.838 25.031  48.514    11.379  36.800    13.872  72.606    19.894  160.976 36.533  226.942 37.627  -65.96613      52.44501 
1 1 1 4   -26 27 o 171.238 28.419  39.419    11.337  48.442    14.582  25.629    18.027  186.669 33.591  130.472 46.003  56.19771       56.96163 
1 1 1 4   -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -25 0  o 120.993 23.421  18.858    6.5941  27.604    9.7414  11.461    8.9587  145.158 28.814  96.301  32.496  48.85677       43.43070 
1 1 1 4   -25 1  o 142.270 27.165  26.271    8.9903  26.271    8.9903  0.0000    0.0000  142.270 27.165  ?       ?       0.000000       27.16508 
1 1 1 4   -25 2  o 271.955 15.484  90.785    10.124  93.135    14.225  88.372    14.412  273.297 21.739  265.802 22.676  7.495056       31.41298 
1 1 1 4   -25 3  o 92.624  24.541  11.075    5.5748  4.9772    6.9572  22.013    9.3183  73.646  28.123  129.408 30.354  -55.76151      41.37947 
1 1 1 4   -25 4  o 87.248  33.156  7.3729    9.6410  0.0000    0.0000  7.3729    9.6410  ?       ?       87.248  33.156  0.000000       33.15611 
1 1 1 4   -25 5  o 267.267 20.684  88.572    13.242  87.304    18.042  90.054    19.498  262.050 29.003  265.243 31.034  -3.193573      42.47697 
1 1 1 4   -25 6  o 267.897 19.214  88.624    12.344  90.411    15.482  85.505    20.454  268.893 24.104  257.260 33.746  11.63348       41.47022 
1 1 1 4   -25 7  o 413.038 20.471  210.553   20.350  186.299   27.989  237.751   29.640  383.354 30.493  434.655 28.401  -51.30154      41.67056 
1 1 1 4   -25 8  o 481.084 30.007  292.202   34.678  292.202   34.678  0.0000    0.0000  481.084 30.007  ?       ?       0.000000       30.00690 
1 1 1 4   -25 9  f 148.037 23.260  27.720    8.0392  24.599    10.726  31.721    12.144  136.762 32.890  155.455 33.357  -18.69328      46.84454 
1 1 1 4   -25 10 o 163.811 21.947  33.659    8.4615  22.748    10.782  51.153    13.653  131.399 33.797  200.134 29.109  -68.73445      44.60489 
1 1 1 4   -25 11 o 600.799 37.532  465.596   54.167  0.0000    0.0000  465.596   54.167  ?       ?       600.799 37.532  0.000000       37.53187 
1 1 1 4   -25 12 o 230.270 17.690  65.305    9.7591  71.129    12.512  56.259    15.594  239.145 21.915  208.928 31.928  30.21635       38.72561 
1 1 1 4   -25 13 o 66.978  28.040  1.3511    7.6085  8.2819    9.8922  -8.6879   11.905  90.299  33.743  67.280  31.116  23.01961       45.90035 
1 1 1 4   -25 14 o 95.292  35.421  9.4948    10.872  9.4948    10.872  0.0000    0.0000  95.292  35.421  ?       ?       0.000000       35.42076 
1 1 1 4   -25 15 o 184.745 23.530  42.947    10.257  38.193    14.647  47.523    14.368  169.394 36.865  191.324 32.252  -21.92996      48.98153 
1 1 1 4   -25 16 f 365.590 24.611  167.009   21.596  125.706   28.689  221.014   32.805  308.816 39.374  415.406 32.981  -106.5897      51.36253 
1 1 1 4   -25 17 o 174.665 42.124  41.693    17.555  0.0000    0.0000  41.693    17.555  ?       ?       174.665 42.124  0.000000       42.12366 
1 1 1 4   -25 18 o 212.022 24.193  56.665    12.162  55.736    16.421  57.794    18.102  206.097 34.200  208.428 37.346  -2.330887      50.63979 
1 1 1 4   -25 19 o 442.377 23.154  244.191   24.643  242.213   33.036  246.673   37.000  434.464 31.714  435.232 35.522  -0.7686462     47.61932 
1 1 1 4   -25 20 o 256.302 20.780  81.894    12.748  80.461    16.657  83.919    19.805  250.872 27.978  253.520 33.151  -2.648117      43.37959 
1 1 1 4   -25 21 o 85.421  35.878  3.1385    12.519  3.1385    12.519  0.0000    0.0000  85.421  35.878  ?       ?       0.000000       35.87794 
1 1 1 4   -25 22 o 62.224  27.478  -1.6864   8.0932  8.0137    12.375  -8.9349   10.698  93.855  37.037  61.904  28.922  31.95096       46.99118 
1 1 1 4   -25 23 o 135.126 31.353  24.518    10.030  7.6579    17.307  33.045    12.308  102.736 42.591  156.366 33.605  -53.63013      54.25223 
1 1 1 4   -25 24 o 105.617 40.236  12.697    14.220  0.0000    0.0000  12.697    14.220  ?       ?       105.617 40.236  0.000000       40.23616 
1 1 1 4   -25 25 o 161.387 30.198  34.880    11.333  45.649    14.765  19.434    17.683  182.499 34.780  121.598 45.178  60.90092       57.01497 
1 1 1 4   -25 26 o 114.150 34.346  17.989    10.234  34.407    15.672  5.7800    13.514  153.436 41.370  90.348  37.562  63.08742       55.87828 
1 1 1 4   -25 27 o 148.168 39.303  31.920    14.288  31.920    14.288  0.0000    0.0000  148.168 39.303  ?       ?       0.000000       39.30348 
1 1 1 4   -25 28 o 100.641 34.174  13.580    9.9086  5.5177    12.769  25.783    15.709  87.370  36.433  131.374 42.993  -44.00410      56.35343 
1 1 1 4   -25 29 o 168.492 25.839  37.772    10.176  38.941    11.857  34.506    19.823  168.356 30.287  145.700 48.324  22.65594       57.03070 
1 1 1 4   -25 30 o 83.047  37.776  -2.9848   16.586  0.0000    0.0000  -2.9848   16.586  ?       ?       83.047  37.776  0.000000       37.77594 
1 1 1 4   -24 0  o 203.549 27.690  52.876    13.255  52.876    13.255  0.0000    0.0000  203.549 27.690  ?       ?       0.000000       27.68992 
1 1 1 4   -24 1  o 98.082  23.864  12.406    5.5963  18.795    8.0856  6.5300    7.7536  120.093 28.347  80.404  29.908  39.68878       41.20682 
1 1 1 4   -24 2  o 115.337 23.318  17.030    6.2695  18.714    8.8368  15.323    8.8963  119.626 30.507  108.832 31.843  10.79333       44.09814 
1 1 1 4   -24 3  o 274.582 18.777  92.890    12.372  0.0000    0.0000  92.890    12.372  ?       ?       274.582 18.777  0.000000       18.77692 
1 1 1 4   -24 4  o 180.056 16.872  39.954    7.2488  46.996    9.3288  29.224    11.516  194.612 20.146  149.453 32.817  45.15913       38.50776 
1 1 1 4   -24 5  o 664.648 23.694  546.407   37.959  557.744   53.425  534.850   53.944  663.666 33.452  648.854 34.561  14.81128       48.09845 
1 1 1 4   -24 6  f 516.909 28.545  334.003   35.484  344.417   49.650  323.130   50.732  516.438 40.137  498.117 42.595  18.32095       58.52613 
1 1 1 4   -24 7  o 520.112 41.243  349.886   51.364  349.886   51.364  0.0000    0.0000  520.112 41.243  ?       ?       0.000000       41.24258 
1 1 1 4   -24 8  o 215.755 20.786  57.613    10.693  60.198    14.842  54.824    15.420  218.175 28.888  207.040 31.870  11.13553       43.01388 
1 1 1 4   -24 9  o 492.021 21.424  297.771   25.388  284.010   35.608  311.998   36.206  475.574 31.186  499.142 30.186  -23.56812      43.40238 
1 1 1 4   -24 10 o 344.838 34.195  151.026   28.094  0.0000    0.0000  151.026   28.094  ?       ?       344.838 34.195  0.000000       34.19506 
1 1 1 4   -24 11 o 72.743  29.810  2.5799    8.3487  9.4233    11.087  -6.3812   12.687  96.226  35.769  73.211  33.198  23.01511       48.80151 
1 1 1 4   -24 12 o 99.499  32.008  12.196    8.7285  10.645    11.195  14.601    13.939  99.330  36.107  113.126 40.396  -13.79558      54.18041 
1 1 1 4   -24 13 o 417.963 35.749  222.579   35.727  222.579   35.727  0.0000    0.0000  417.963 35.749  ?       ?       0.000000       35.74869 
1 1 1 4   -24 14 o 297.396 20.882  109.109   14.898  105.316   21.571  112.568   20.599  288.257 31.509  299.228 28.873  -10.97083      42.73683 
1 1 1 4   -24 15 o 181.552 25.177  41.533    10.739  45.791    14.081  35.613    16.602  188.518 32.086  162.941 41.953  25.57669       52.81684 
1 1 1 4   -24 16 o 168.037 38.868  37.589    15.454  0.0000    0.0000  37.589    15.454  ?       ?       168.037 38.868  0.000000       38.86773 
1 1 1 4   -24 17 o 356.487 20.997  156.979   17.991  136.285   23.715  185.036   27.614  328.030 30.287  382.676 30.132  -54.64584      42.72266 
1 1 1 4   -24 18 f 209.310 20.342  54.410    10.150  48.867    14.182  60.231    14.532  194.591 31.245  217.607 28.334  -23.01532      42.17936 
1 1 1 4   -24 19 o 314.154 19.911  121.996   15.024  115.296   23.661  126.522   19.448  299.177 33.323  317.570 25.582  -18.39267      42.01029 
1 1 1 4   -24 20 o 90.669  36.624  5.8453    12.388  5.8453    12.388  0.0000    0.0000  90.669  36.624  ?       ?       0.000000       36.62378 
1 1 1 4   -24 21 o 174.752 23.494  38.639    9.6609  36.580    13.176  41.033    14.207  166.059 34.011  175.824 34.702  -9.764526      48.58998 
1 1 1 4   -24 22 o 93.936  33.045  10.400    9.2976  4.3404    16.001  13.489    11.424  96.245  40.501  105.121 36.655  -8.876305      54.62525 
1 1 1 4   -24 23 o 347.863 33.986  158.480   28.179  0.0000    0.0000  158.480   28.179  ?       ?       347.863 33.986  0.000000       33.98643 
1 1 1 4   -24 24 o 201.015 24.154  51.474    11.488  55.308    15.072  46.160    17.745  204.932 31.468  181.586 41.399  23.34589       52.00128 
1 1 1 4   -24 25 o 114.084 33.792  17.559    9.9670  41.787    15.328  -0.1896   13.119  173.830 37.618  81.016  35.405  92.81449       51.65897 
1 1 1 4   -24 26 o 175.920 42.154  44.584    17.669  44.584    17.669  0.0000    0.0000  175.920 42.154  ?       ?       0.000000       42.15448 
1 1 1 4   -24 27 o 158.787 30.744  34.097    11.360  26.978    16.610  40.353    15.571  135.719 44.195  167.970 39.128  -32.25101      59.02653 
1 1 1 4   -24 28 o 86.858  34.520  7.2029    10.822  7.8035    14.034  6.3220    16.997  94.366  38.658  97.498  41.418  -3.131844      56.65592 
1 1 1 4   -24 29 o 182.136 39.871  48.534    17.045  0.0000    0.0000  48.534    17.045  ?       ?       182.136 39.871  0.000000       39.87096 
1 1 1 4   -24 30 o 293.349 24.568  112.475   17.239  89.418    21.160  157.989   29.730  250.937 35.954  331.761 37.791  -80.82443      52.16204 
1 1 1 4   -24 31 o 88.936  34.020  9.3247    10.192  -5.8450   13.934  26.781    14.948  73.327  33.824  131.684 41.837  -58.35707      53.79963 
1 1 1 4   -23 0  o 385.375 26.093  185.499   24.133  197.467   29.497  161.265   41.972  394.875 31.194  342.557 52.416  52.31757       60.99602 
1 1 1 4   -23 1  o 435.915 24.303  235.691   25.476  244.665   35.944  226.634   36.113  438.496 34.224  420.879 35.882  17.61734       49.58649 
1 1 1 4   -23 2  o 409.619 34.065  212.915   33.383  0.0000    0.0000  212.915   33.383  ?       ?       409.619 34.065  0.000000       34.06526 
1 1 1 4   -23 3  o 315.385 23.531  123.121   17.788  132.174   31.140  118.736   21.671  318.955 41.417  307.505 29.554  11.44995       50.88067 
1 1 1 4   -23 4  o 354.906 21.989  155.140   18.748  164.385   26.321  145.618   26.712  362.160 30.383  339.594 32.996  22.56589       44.85409 
1 1 1 4   -23 5  o 362.286 18.312  160.580   15.965  144.002   21.886  179.434   23.340  340.389 26.850  380.675 25.544  -40.28616      37.05927 
1 1 1 4   -23 6  o 260.038 23.209  83.642    14.418  83.642    14.418  0.0000    0.0000  260.038 23.209  ?       ?       0.000000       23.20927 
1 1 1 4   -23 7  f 408.230 16.191  203.109   15.926  200.554   22.327  205.756   22.723  403.694 23.003  408.875 23.114  -5.180908      32.61006 
1 1 1 4   -23 8  o 214.844 16.373  56.489    8.4283  57.177    10.589  55.298    13.923  215.307 20.622  209.778 28.206  5.529114       34.94094 
1 1 1 4   -23 9  o 641.141 40.712  522.670   62.692  0.0000    0.0000  522.670   62.692  ?       ?       641.141 40.712  0.000000       40.71238 
1 1 1 4   -23 10 o 437.039 20.496  233.959   21.565  226.234   29.729  242.538   31.329  426.644 29.036  441.586 29.557  -14.94211      41.43286 
1 1 1 4   -23 11 o 270.547 16.156  89.361    10.505  83.549    15.058  94.870    14.661  259.710 24.298  277.475 22.067  -17.76505      32.82349 
1 1 1 4   -23 12 o 666.596 33.945  556.576   54.449  556.576   54.449  0.0000    0.0000  666.596 33.945  ?       ?       0.000000       33.94511 
1 1 1 4   -23 13 o 313.428 15.445  119.752   11.651  107.620   15.551  135.276   17.591  295.590 21.948  331.532 22.104  -35.94229      31.14921 
1 1 1 4   -23 14 o 148.134 21.338  27.402    7.4113  24.347    9.2959  32.731    12.278  137.747 28.877  159.166 33.034  -21.41884      43.87682 
1 1 1 4   -23 15 o 335.336 19.167  137.845   15.452  134.165   24.106  140.412   20.132  326.866 30.915  336.694 24.944  -9.827759      39.72375 
1 1 1 4   -23 16 f 365.155 21.856  164.220   19.179  154.923   38.922  167.201   22.041  341.801 48.530  367.350 25.001  -25.54935      54.59181 
1 1 1 4   -23 17 o 354.331 19.802  154.230   16.872  151.880   27.165  155.706   21.527  346.424 32.874  354.086 25.350  -7.661804      41.51267 
1 1 1 4   -23 18 o 173.687 26.029  38.150    10.579  30.398    14.153  47.963    15.925  151.420 38.604  191.849 35.695  -40.42853      52.57798 
1 1 1 4   -23 19 o 276.813 31.155  97.412    20.460  97.412    20.460  0.0000    0.0000  276.813 31.155  ?       ?       0.000000       31.15524 
1 1 1 4   -23 20 o 371.501 20.242  170.268   18.086  203.281   23.208  119.211   28.862  404.352 23.880  300.665 40.814  103.6872       47.28677 
1 1 1 4   -23 21 o 287.049 18.755  101.651   12.926  95.056    17.971  108.721   18.605  274.160 27.524  293.830 26.512  -19.67014      38.21581 
1 1 1 4   -23 22 o 79.163  35.387  -3.9945   13.840  0.0000    0.0000  -3.9945   13.840  ?       ?       79.163  35.387  0.000000       35.38674 
1 1 1 4   -23 23 o 214.148 23.491  57.776    11.946  59.118    15.003  55.451    19.745  214.005 29.850  201.121 42.021  12.88446       51.54424 
1 1 1 4   -23 24 o 168.878 23.408  36.241    9.2874  20.117    12.620  55.292    13.717  122.729 38.369  207.188 28.151  -84.45823      47.58829 
1 1 1 4   -23 25 f 100.155 38.658  10.311    13.244  10.311    13.244  0.0000    0.0000  100.155 38.658  ?       ?       0.000000       38.65837 
1 1 1 4   -23 26 o 202.998 22.218  52.209    10.711  62.914    14.220  38.168    16.285  220.558 27.287  164.250 41.157  56.30836       49.38063 
1 1 1 4   -23 27 f 187.568 26.916  45.887    11.840  55.534    14.581  27.213    20.287  204.657 30.435  137.731 48.780  66.92613       57.49591 
1 1 1 4   -23 28 o 170.602 39.448  41.708    15.923  0.0000    0.0000  41.708    15.923  ?       ?       170.602 39.448  0.000000       39.44847 
1 1 1 4   -23 29 o 151.821 30.012  31.323    10.610  23.963    13.067  45.566    18.178  128.774 38.822  174.409 43.358  -45.63531      58.19872 
1 1 1 4   -23 30 o 177.659 23.817  41.192    9.9583  31.671    13.137  54.054    15.269  147.981 36.899  197.531 33.194  -49.54953      49.63219 
1 1 1 4   -23 31 o 128.131 41.464  24.979    14.633  24.979    14.633  0.0000    0.0000  128.131 41.464  ?       ?       0.000000       41.46355 
1 1 1 4   -23 32 o 176.570 31.953  43.759    13.120  39.676    13.568  102.491   51.462  165.623 35.028  193.573 75.785  -27.95024      83.48846 
1 1 1 4   -22 0  o 180.095 17.157  39.904    7.3699  38.389    10.250  41.526    10.604  174.770 25.004  181.957 24.783  -7.186630      35.20535 
1 1 1 4   -22 1  o 183.703 19.966  41.732    8.7128  45.938    14.610  39.410    10.854  189.216 33.191  176.937 26.201  12.27975       42.28636 
1 1 1 4   -22 2  o 374.192 24.871  172.933   22.341  0.0000    0.0000  172.933   22.341  ?       ?       374.192 24.871  0.000000       24.87136 
1 1 1 4   -22 3  f 188.603 18.105  43.732    8.1425  57.579    11.815  31.205    11.238  215.578 23.058  156.082 30.916  59.49644       38.56785 
1 1 1 4   -22 4  o 523.466 22.009  335.771   27.752  356.994   39.386  314.844   39.109  536.135 30.556  502.503 32.410  33.63235       44.54290 
1 1 1 4   -22 5  o 286.476 27.394  101.893   18.716  101.893   18.716  0.0000    0.0000  286.476 27.394  ?       ?       0.000000       27.39388 
1 1 1 4   -22 6  o 183.146 14.728  40.972    6.4574  42.184    9.3630  39.874    8.9175  184.672 21.396  179.566 20.964  5.105667       29.95490 
1 1 1 4   -22 7  o 473.727 25.646  276.090   29.222  246.051   40.892  307.441   41.775  441.813 38.728  495.995 35.113  -54.18243      52.27643 
1 1 1 4   -22 8  o 492.731 39.262  305.760   46.319  0.0000    0.0000  305.760   46.319  ?       ?       492.731 39.262  0.000000       39.26213 
1 1 1 4   -22 9  o 367.379 19.275  164.822   17.036  158.836   27.402  168.593   21.750  356.986 32.138  370.280 24.468  -13.29407      40.39196 
1 1 1 4   -22 10 o 249.335 17.691  75.982    10.580  78.447    14.681  73.317    15.261  251.985 24.438  243.050 26.434  8.935440       35.99983 
1 1 1 4   -22 11 o 379.145 20.254  175.745   18.472  170.454   20.538  198.151   42.262  372.712 22.935  393.210 45.349  -20.49841      50.81860 
1 1 1 4   -22 12 o 395.520 23.685  192.130   22.513  193.279   25.297  187.752   49.365  395.817 26.627  376.853 55.955  18.96454       61.96703 
1 1 1 4   -22 13 o 341.871 19.339  142.880   15.896  134.647   19.689  158.293   26.940  330.479 24.860  356.272 31.650  -25.79291      40.24620 
1 1 1 4   -22 14 o 322.967 20.135  127.751   15.621  113.909   22.413  140.828   21.784  301.808 31.210  337.286 26.977  -35.47842      41.25289 
1 1 1 4   -22 15 o 413.695 30.295  212.931   30.047  0.0000    0.0000  212.931   30.047  ?       ?       413.695 30.295  0.000000       30.29459 
1 1 1 4   -22 16 o 409.680 20.756  205.685   20.463  215.128   27.322  193.622   30.881  416.752 27.305  393.042 32.844  23.70993       42.71219 
1 1 1 4   -22 17 o 354.867 22.555  155.025   19.224  164.508   27.797  146.331   26.615  362.073 32.133  341.096 32.720  20.97690       45.86004 
1 1 1 4   -22 18 o 555.630 33.665  388.036   44.948  388.036   44.948  0.0000    0.0000  555.630 33.665  ?       ?       0.000000       33.66534 
1 1 1 4   -22 19 f 172.674 21.017  37.076    8.5813  62.716    13.845  21.081    10.935  223.795 26.115  127.283 34.659  96.51247       43.39610 
1 1 1 4   -22 20 o 204.799 21.116  52.032    10.291  43.304    15.608  58.744    13.687  181.731 36.838  216.055 26.816  -34.32382      45.56426 
1 1 1 4   -22 21 o 282.507 35.320  102.846   23.565  0.0000    0.0000  102.846   23.565  ?       ?       282.507 35.320  0.000000       35.32035 
1 1 1 4   -22 22 o 297.500 18.773  109.061   13.415  110.997   16.015  104.505   24.562  298.881 22.356  283.250 36.786  15.63110       43.04617 
1 1 1 4   -22 23 o 268.549 18.127  88.958    11.684  89.122    15.657  88.753    17.552  266.428 24.620  264.442 27.913  1.986115       37.21921 
1 1 1 4   -22 24 o 197.429 25.905  49.605    12.050  55.640    14.661  37.041    21.154  207.486 30.150  161.932 49.516  45.55417       57.97240 
1 1 1 4   -22 25 o 239.477 25.052  72.674    14.270  75.565    15.270  52.754    40.081  243.624 26.383  184.078 68.086  59.54570       73.01931 
1 1 1 4   -22 26 o 297.137 19.405  109.842   13.844  101.938   19.084  118.622   20.112  281.443 28.479  304.280 27.681  -22.83731      39.71496 
1 1 1 4   -22 27 o 143.254 34.292  28.015    11.702  25.116    15.492  31.866    17.858  133.923 42.597  148.604 45.506  -14.68089      62.33171 
1 1 1 4   -22 28 o 159.314 34.384  34.862    12.837  78.307    26.098  20.997    14.743  229.060 48.695  123.305 41.687  105.7548       64.10180 
1 1 1 4   -22 29 f 104.837 34.362  14.779    10.033  12.427    12.750  18.604    16.259  101.672 38.243  117.857 43.405  -16.18459      57.84906 
1 1 1 4   -22 30 f 116.668 34.644  19.141    10.465  12.791    13.638  28.234    16.321  102.782 39.344  137.013 43.738  -34.23099      58.82975 
1 1 1 4   -22 31 o 110.395 37.506  17.115    11.935  17.115    11.935  0.0000    0.0000  110.395 37.506  ?       ?       0.000000       37.50632 
1 1 1 4   -22 32 o 175.724 25.398  41.126    10.463  35.109    12.569  54.705    18.881  156.348 34.248  188.659 42.480  -32.31126      54.56611 
1 1 1 4   -22 33 o 167.380 32.676  39.780    12.730  47.570    17.258  30.482    18.854  175.694 41.375  135.965 47.109  39.72932       62.69869 
1 1 1 4   -21 0  o 315.940 19.531  122.236   14.824  120.627   20.835  123.885   21.097  311.523 28.001  315.743 27.965  -4.220612      39.57426 
1 1 1 4   -21 1  o 685.273 51.676  609.128   84.864  0.0000    0.0000  609.128   84.864  ?       ?       685.273 51.676  0.000000       51.67649 
1 1 1 4   -21 2  f 449.123 19.762  246.272   21.375  263.543   30.501  229.606   29.964  462.246 27.455  430.823 28.977  31.42374       39.91792 
1 1 1 4   -21 3  o 350.369 20.823  150.163   17.534  139.295   24.725  161.159   24.870  334.722 30.947  360.906 28.781  -26.18332      42.26164 
1 1 1 4   -21 4  o 540.903 40.853  367.728   52.955  367.728   52.955  0.0000    0.0000  540.903 40.853  ?       ?       0.000000       40.85332 
1 1 1 4   -21 5  o 425.373 20.855  220.893   21.352  226.350   27.182  212.102   34.502  429.186 26.361  412.638 34.962  16.54703       43.78613 
1 1 1 4   -21 6  o 406.397 16.842  200.830   16.489  191.219   21.344  215.054   25.967  395.411 22.451  418.551 25.823  -23.14014      34.21841 
1 1 1 4   -21 7  o 259.520 22.897  82.744    14.199  0.0000    0.0000  82.744    14.199  ?       ?       259.520 22.897  0.000000       22.89671 
1 1 1 4   -21 8  o 336.210 14.219  137.219   11.516  128.163   15.949  147.082   16.645  323.910 20.500  347.186 19.942  -23.27615      28.59964 
1 1 1 4   -21 9  o 400.347 19.797  195.381   19.075  182.020   29.581  204.891   24.957  383.264 32.269  408.726 25.418  -25.46231      41.07747 
1 1 1 4   -21 10 o 446.270 21.424  243.057   23.015  234.929   36.005  248.671   29.926  434.940 34.573  449.778 27.694  -14.83789      44.29768 
1 1 1 4   -21 11 o 100.145 33.825  11.601    9.7064  11.601    9.7064  0.0000    0.0000  100.145 33.825  ?       ?       0.000000       33.82463 
1 1 1 4   -21 12 o 284.754 16.137  98.696    11.048  96.513    15.679  100.848   15.570  280.299 23.383  286.711 22.678  -6.412048      32.57369 
1 1 1 4   -21 13 o 295.679 16.825  106.485   11.961  72.710    16.188  147.095   17.751  241.890 28.252  346.828 21.302  -104.9382      35.38282 
1 1 1 4   -21 14 o 640.017 38.088  511.539   58.586  0.0000    0.0000  511.539   58.586  ?       ?       640.017 38.088  0.000000       38.08826 
1 1 1 4   -21 15 o 755.749 28.396  703.031   51.719  707.040   67.590  697.367   80.332  752.663 37.313  741.953 45.059  10.71027       58.50290 
1 1 1 4   -21 16 o 664.495 23.629  540.895   37.846  495.008   52.722  589.682   54.362  630.291 34.782  689.275 32.762  -58.98401      47.78200 
1 1 1 4   -21 17 o 390.579 28.272  188.921   26.479  188.921   26.479  0.0000    0.0000  390.579 28.272  ?       ?       0.000000       28.27184 
1 1 1 4   -21 18 o 553.546 28.952  379.640   38.557  518.128   61.808  291.415   49.333  639.515 40.236  477.149 43.296  162.3658       59.10599 
1 1 1 4   -21 19 f 88.051  31.294  8.4534    8.3558  2.9499    12.248  13.245    11.429  86.270  35.803  106.611 36.688  -20.34145      51.26304 
1 1 1 4   -21 20 o 308.504 34.646  120.823   25.359  0.0000    0.0000  120.823   25.359  ?       ?       308.504 34.646  0.000000       34.64579 
1 1 1 4   -21 21 o 107.029 30.394  14.687    8.2195  5.8604    10.206  30.981    13.866  85.897  33.713  153.305 37.725  -67.40815      50.59453 
1 1 1 4   -21 22 o 91.156  29.463  10.171    7.3899  20.300    9.6913  -3.9015   11.423  124.735 32.021  72.028  32.176  52.70724       45.39436 
1 1 1 4   -21 23 o 182.888 23.322  42.008    10.064  52.192    12.789  25.446    16.308  203.020 26.742  138.709 43.653  64.31120       51.19306 
1 1 1 4   -21 24 o 133.655 41.159  23.806    14.584  23.806    14.584  0.0000    0.0000  133.655 41.159  ?       ?       0.000000       41.15868 
1 1 1 4   -21 25 o 243.638 22.169  74.246    12.897  63.454    19.671  82.382    17.081  217.432 38.902  254.049 28.331  -36.61742      48.12503 
1 1 1 4   -21 26 o 180.855 26.366  41.973    11.174  31.223    13.545  64.872    19.768  151.436 37.297  219.105 38.791  -67.66890      53.81272 
1 1 1 4   -21 27 f 226.278 33.375  67.793    17.686  0.0000    0.0000  67.793    17.686  ?       ?       226.278 33.375  0.000000       33.37546 
1 1 1 4   -21 28 o 162.972 25.670  34.440    9.7662  34.733    11.520  33.693    18.413  161.437 30.679  152.061 46.137  9.375427       55.40625 
1 1 1 4   -21 29 o 123.102 29.505  20.457    8.6546  12.027    11.775  30.362    12.764  100.056 36.923  147.363 36.153  -47.30671      51.67547 
1 1 1 4   -21 30 o 151.777 32.970  31.870    11.735  31.870    11.735  0.0000    0.0000  151.777 32.970  ?       ?       0.000000       32.96972 
1 1 1 4   -21 31 o 89.260  33.477  9.3206    9.7554  2.0597    12.978  18.753    14.792  82.169  35.567  115.804 41.583  -33.63501      54.71877 
1 1 1 4   -21 32 o 288.286 21.713  106.843   15.001  109.986   22.932  104.491   19.834  279.989 34.664  277.561 30.078  2.427612       45.89452 
1 1 1 4   -21 33 o 126.489 45.125  25.206    17.389  0.0000    0.0000  25.206    17.389  ?       ?       126.489 45.125  0.000000       45.12480 
1 1 1 4   -20 0  o 451.098 52.259  263.158   55.862  0.0000    0.0000  263.158   55.862  ?       ?       451.098 52.259  0.000000       52.25928 
1 1 1 4   -20 1  o 606.535 31.198  453.976   45.530  457.190   64.360  450.756   64.420  601.931 44.605  597.436 44.994  4.495300       63.35638 
1 1 1 4   -20 2  o 699.653 35.401  606.326   59.603  627.463   84.243  585.140   84.339  703.053 49.958  677.471 51.962  25.58252       72.08229 
1 1 1 4   -20 3  f 471.813 24.325  272.253   27.615  272.253   27.615  0.0000    0.0000  471.813 24.325  ?       ?       0.000000       24.32527 
1 1 1 4   -20 4  o 149.442 15.303  27.346    5.4431  22.056    7.8679  32.202    7.5381  132.256 25.566  161.619 19.728  -29.36307      32.29255 
1 1 1 4   -20 5  o 265.590 12.594  85.562    8.0519  82.924    11.193  88.393    11.592  260.804 17.884  269.298 17.932  -8.494202      25.32614 
1 1 1 4   -20 6  o 401.703 24.978  197.496   24.104  0.0000    0.0000  197.496   24.104  ?       ?       401.703 24.978  0.000000       24.97840 
1 1 1 4   -20 7  o 558.488 23.076  380.351   31.048  381.290   43.832  379.405   43.984  556.341 32.779  554.890 32.981  1.450684       46.50015 
1 1 1 4   -20 8  o 629.896 32.293  488.106   48.945  513.724   68.963  462.104   69.478  640.762 44.864  606.085 47.871  34.67670       65.60766 
1 1 1 4   -20 9  o 541.047 28.515  358.889   37.115  375.318   52.125  341.993   52.860  549.482 39.557  523.352 42.193  26.12982       57.83662 
1 1 1 4   -20 10 o 129.525 25.218  21.143    7.6020  21.143    7.6020  0.0000    0.0000  129.525 25.218  ?       ?       0.000000       25.21792 
1 1 1 4   -20 11 o 1095.69 40.271  1489.30   106.346 1440.91   140.076 1555.15   163.395 1065.77 54.623  1099.95 61.778  -34.18127      82.46307 
1 1 1 4   -20 12 o 496.912 22.766  301.250   27.239  238.284   42.567  344.913   35.447  436.519 40.867  530.442 27.777  -93.92316      49.41281 
1 1 1 4   -20 13 o 109.290 34.252  14.600    10.051  0.0000    0.0000  14.600    10.051  ?       ?       109.290 34.252  0.000000       34.25237 
1 1 1 4   -20 14 o 341.966 21.606  142.891   17.746  132.387   24.626  154.239   25.597  326.822 31.605  353.337 30.299  -26.51489      43.78199 
1 1 1 4   -20 15 o 342.688 18.955  143.142   15.621  154.210   19.712  124.455   25.612  354.911 23.131  315.945 34.118  38.96594       41.22025 
1 1 1 4   -20 16 o 598.902 35.311  445.182   50.830  445.182   50.830  0.0000    0.0000  598.902 35.311  ?       ?       0.000000       35.31133 
1 1 1 4   -20 17 f 480.369 23.002  282.358   26.599  308.625   40.019  261.570   35.601  498.603 33.438  459.281 32.313  39.32248       46.50027 
1 1 1 4   -20 18 o 471.640 26.375  273.746   29.912  266.986   41.213  281.270   43.483  461.391 37.316  473.130 38.397  -11.73862      53.54317 
1 1 1 4   -20 19 o 665.337 52.468  575.609   83.596  0.0000    0.0000  575.609   83.596  ?       ?       665.337 52.468  0.000000       52.46777 
1 1 1 4   -20 20 o 510.615 29.289  323.557   35.954  293.440   49.709  356.599   52.067  478.392 43.515  529.330 41.064  -50.93787      59.83151 
1 1 1 4   -20 21 o 243.355 17.578  72.564    10.258  68.791    14.506  76.338    14.507  234.829 26.023  247.933 24.559  -13.10426      35.78188 
1 1 1 4   -20 22 o 185.181 25.408  43.079    11.060  49.249    15.199  36.135    16.125  195.709 33.363  165.073 40.718  30.63614       52.64072 
1 1 1 4   -20 23 o 192.936 34.948  48.387    15.679  48.387    15.679  0.0000    0.0000  192.936 34.948  ?       ?       0.000000       34.94784 
1 1 1 4   -20 24 o 253.988 19.931  79.756    12.124  76.319    16.678  83.608    17.655  245.352 28.698  256.814 28.981  -11.46257      40.78568 
1 1 1 4   -20 25 o 343.642 21.267  146.454   17.557  139.735   21.049  161.822   31.832  333.260 26.377  351.358 38.137  -18.09756      46.36969 
1 1 1 4   -20 26 o 105.134 39.023  12.291    13.187  0.0000    0.0000  12.291    13.187  ?       ?       105.134 39.023  0.000000       39.02300 
1 1 1 4   -20 27 f 258.755 24.121  84.541    14.894  84.973    19.603  83.952    22.909  254.956 32.593  249.218 39.382  5.737640       51.11962 
1 1 1 4   -20 28 o 169.516 25.536  37.043    10.126  29.957    14.907  43.115    13.799  146.204 40.727  179.626 33.037  -33.42207      52.44130 
1 1 1 4   -20 29 o 233.218 27.609  70.635    15.244  70.635    15.244  0.0000    0.0000  233.218 27.609  ?       ?       0.000000       27.60862 
1 1 1 4   -20 30 o 153.286 25.074  30.711    8.9586  19.729    12.023  44.417    13.432  119.007 37.486  181.197 31.868  -62.18941      49.20140 
1 1 1 4   -20 31 o 89.166  31.661  9.8910    8.5509  -6.2367   10.578  40.311    14.527  63.629  29.393  168.235 36.794  -104.6063      47.09262 
1 1 1 4   -20 32 o 184.465 43.737  51.950    19.180  0.0000    0.0000  51.950    19.180  ?       ?       184.465 43.737  0.000000       43.73653 
1 1 1 4   -20 33 o 169.348 27.643  38.906    10.912  27.496    16.680  47.444    14.428  131.915 44.340  182.535 33.991  -50.61992      55.86951 
1 1 1 4   -20 34 o 159.809 36.164  37.685    13.626  37.466    21.436  37.833    17.651  146.524 50.253  152.307 44.931  -5.783096      67.41009 
1 1 1 4   -19 0  o 331.612 19.942  134.131   15.892  130.559   22.510  137.680   22.439  325.284 28.966  334.321 28.060  -9.036713      40.32855 
1 1 1 4   -19 1  o 569.663 29.427  398.280   40.334  395.442   57.030  401.121   57.052  562.747 42.286  566.929 41.981  -4.181641      59.58661 
1 1 1 4   -19 2  o 158.297 20.446  30.940    7.6315  30.940    7.6315  0.0000    0.0000  158.297 20.446  ?       ?       0.000000       20.44606 
1 1 1 4   -19 3  o 922.724 44.781  1060.92   99.459  1022.97   140.534 1099.00   140.778 890.099 65.864  924.880 63.432  -34.78113      91.44225 
1 1 1 4   -19 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -19 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -19 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -19 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -19 8  o 252.466 15.005  77.452    9.1047  74.285    12.297  81.293    13.545  246.461 20.863  257.728 21.978  -11.26712      30.30353 
1 1 1 4   -19 9  o 151.895 25.222  28.828    8.9248  28.828    8.9248  0.0000    0.0000  151.895 25.222  ?       ?       0.000000       25.22178 
1 1 1 4   -19 10 o 216.769 18.682  57.416    9.6818  52.600    13.206  63.014    14.236  205.944 27.227  225.839 26.622  -19.89474      38.07928 
1 1 1 4   -19 11 o 529.617 23.673  341.972   30.192  316.154   38.350  384.062   48.966  507.249 31.471  557.611 36.575  -50.36273      48.25102 
1 1 1 4   -19 12 o 270.606 19.197  89.311    12.460  0.0000    0.0000  89.311    12.460  ?       ?       270.606 19.197  0.000000       19.19687 
1 1 1 4   -19 13 o 775.840 28.454  736.420   53.207  678.948   81.224  779.619   70.419  737.071 45.872  794.772 36.800  -57.70050      58.80911 
1 1 1 4   -19 14 o 331.542 19.538  133.933   15.569  132.462   19.865  136.275   25.068  328.691 25.226  331.970 31.661  -3.278107      40.48148 
1 1 1 4   -19 15 o 588.954 27.056  424.582   38.368  416.535   42.725  458.108   87.207  582.245 30.501  595.283 61.568  -13.03754      68.70875 
1 1 1 4   -19 16 o 606.295 25.204  449.345   36.812  447.704   44.399  452.953   65.845  603.415 30.577  600.242 45.783  3.173279       55.05503 
1 1 1 4   -19 17 o 385.131 18.254  180.543   16.925  211.865   23.185  144.810   24.763  416.264 23.161  342.207 30.286  74.05688       38.12734 
1 1 1 4   -19 18 o 314.581 20.141  120.906   15.216  118.430   19.407  124.856   24.515  310.054 26.170  316.724 32.522  -6.670532      41.74387 
1 1 1 4   -19 19 o 482.571 30.531  287.962   35.387  0.0000    0.0000  287.962   35.387  ?       ?       482.571 30.531  0.000000       30.53056 
1 1 1 4   -19 20 f 630.309 23.428  486.740   35.589  434.901   53.361  528.273   47.764  588.854 37.734  653.459 30.359  -64.60529      48.43062 
1 1 1 4   -19 21 f 500.572 26.871  309.432   32.355  305.437   49.665  312.377   42.645  489.223 42.470  498.741 35.652  -9.518738      55.45104 
1 1 1 4   -19 22 o 462.469 26.030  264.506   28.946  264.506   28.946  0.0000    0.0000  462.469 26.030  ?       ?       0.000000       26.03029 
1 1 1 4   -19 23 o 556.935 24.097  382.839   32.323  354.707   44.921  413.041   46.545  529.385 35.351  572.512 33.826  -43.12787      48.92699 
1 1 1 4   -19 24 o 456.375 24.783  258.388   27.203  222.165   39.055  292.524   37.912  414.543 39.500  480.860 32.855  -66.31741      51.37789 
1 1 1 4   -19 25 o 226.703 40.213  68.274    21.203  0.0000    0.0000  68.274    21.203  ?       ?       226.703 40.213  0.000000       40.21312 
1 1 1 4   -19 26 o 190.529 20.679  45.319    9.3595  44.684    11.730  46.432    15.528  187.160 26.717  187.220 35.656  -0.5970764E-01 44.55487 
1 1 1 4   -19 27 o 277.870 19.467  95.785    12.977  99.078    15.236  87.082    24.765  281.322 22.624  253.016 42.016  28.30576       47.72007 
1 1 1 4   -19 28 o 174.200 31.261  40.030    12.664  40.030    12.664  0.0000    0.0000  174.200 31.261  ?       ?       0.000000       31.26114 
1 1 1 4   -19 29 o 182.229 25.316  42.763    10.837  27.670    13.778  67.256    17.551  140.709 39.138  224.652 33.373  -83.94255      51.43490 
1 1 1 4   -19 30 o 62.517  28.001  -2.6501   8.7121  -13.2518  11.646  10.821    13.128  60.208  28.732  99.626  38.480  -39.41845      48.02320 
1 1 1 4   -19 31 o 103.429 37.968  13.506    12.424  0.0000    0.0000  13.506    12.424  ?       ?       103.429 37.968  0.000000       37.96830 
1 1 1 4   -19 32 o 79.191  31.491  5.7750    9.0112  12.745    11.743  -4.2075   14.053  100.061 36.882  76.428  34.768  23.63291       50.68613 
1 1 1 4   -19 33 o 182.721 26.524  44.606    11.359  71.332    14.666  4.5341    17.958  231.513 26.729  94.844  41.436  136.6688       49.30891 
1 1 1 4   -19 34 o 106.439 41.054  15.421    14.928  15.421    14.928  0.0000    0.0000  106.439 41.054  ?       ?       0.000000       41.05396 
1 1 1 4   -18 0  o 290.296 18.536  102.648   12.923  104.553   18.353  100.775   18.200  291.671 26.347  286.251 26.641  5.419098       37.46874 
1 1 1 4   -18 1  o 223.837 24.686  61.716    13.119  61.716    13.119  0.0000    0.0000  223.837 24.686  ?       ?       0.000000       24.68601 
1 1 1 4   -18 2  o 820.953 40.346  833.362   79.721  838.928   91.646  816.054   161.615 820.544 46.453  779.523 87.378  41.02075       98.95885 
1 1 1 4   -18 3  o 282.881 12.139  96.961    8.2706  96.535    11.623  97.397    11.771  281.728 17.170  282.969 17.314  -1.241211      24.38391 
1 1 1 4   -18 4  o 907.010 52.277  1031.08   113.988 985.961   197.053 1053.78   139.741 849.256 97.899  908.637 64.114  -59.38074      117.0245 
1 1 1 4   -18 5  o 909.741 65.850  1058.60   143.651 0.0000    0.0000  1058.60   143.651 ?       ?       909.741 65.850  0.000000       65.85049 
1 1 1 4   -18 6  o 372.777 14.169  168.409   12.729  164.189   17.816  172.807   18.191  367.323 20.168  376.882 20.065  -9.559509      28.44922 
1 1 1 4   -18 7  o 573.997 25.387  401.679   35.093  378.973   55.989  416.372   45.038  552.663 42.284  582.706 32.139  -30.04315      53.11160 
1 1 1 4   -18 8  o 540.125 31.708  357.760   41.166  357.760   41.166  0.0000    0.0000  540.125 31.708  ?       ?       0.000000       31.70833 
1 1 1 4   -18 9  o 50.598  21.776  -0.4362   4.8098  3.9764    6.2158  -7.0217   7.5935  69.362  26.558  52.657  24.523  16.70576       36.14875 
1 1 1 4   -18 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -18 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -18 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -18 13 o 163.802 17.662  32.899    6.8743  31.883    9.3118  34.115    10.191  159.993 24.919  165.329 26.421  -5.336319      36.31864 
1 1 1 4   -18 14 o 760.778 34.005  711.421   62.299  722.440   99.093  704.219   80.111  756.092 54.655  752.234 44.309  3.858276       70.35924 
1 1 1 4   -18 15 o 265.718 22.261  86.439    14.150  86.439    14.150  0.0000    0.0000  265.718 22.261  ?       ?       0.000000       22.26144 
1 1 1 4   -18 16 o 340.742 16.736  141.094   13.725  190.261   21.060  104.787   18.097  394.903 22.178  292.004 25.940  102.8987       34.12874 
1 1 1 4   -18 17 o 156.777 19.942  30.334    7.3772  37.406    12.358  26.419    9.1953  172.200 30.860  144.761 27.312  27.43842       41.21046 
1 1 1 4   -18 18 o 207.253 22.052  52.868    10.865  0.0000    0.0000  52.868    10.865  ?       ?       207.253 22.052  0.000000       22.05242 
1 1 1 4   -18 19 o 185.488 19.742  42.303    8.7052  38.102    11.391  48.201    13.497  174.266 28.025  196.154 29.407  -21.88783      40.62212 
1 1 1 4   -18 20 o 379.522 23.277  176.511   21.225  173.728   29.089  179.680   31.038  373.854 32.554  379.680 34.228  -5.826447      47.23650 
1 1 1 4   -18 21 o 326.860 21.240  130.904   16.670  130.904   16.670  0.0000    0.0000  326.860 21.240  ?       ?       0.000000       21.24047 
1 1 1 4   -18 22 o 355.512 17.002  154.136   14.550  145.209   20.877  162.568   20.289  342.880 25.400  363.548 23.238  -20.66840      34.42667 
1 1 1 4   -18 23 o 290.898 21.689  104.232   15.122  104.604   21.118  103.841   21.665  288.547 30.790  287.118 31.786  1.429169       44.25393 
1 1 1 4   -18 24 o 257.740 38.277  85.958    23.095  0.0000    0.0000  85.958    23.095  ?       ?       257.740 38.277  0.000000       38.27691 
1 1 1 4   -18 25 o 480.005 20.456  283.490   23.651  254.859   33.425  312.200   33.471  449.591 30.984  499.796 27.850  -50.20593      41.66083 
1 1 1 4   -18 26 o 58.059  26.561  -5.1817   8.3508  -10.0515  10.481  3.2853    13.820  60.375  28.342  90.141  37.767  -29.76612      47.21869 
1 1 1 4   -18 27 o 318.758 21.163  126.282   16.194  118.969   23.554  132.838   22.301  303.438 32.666  323.042 28.900  -19.60431      43.61529 
1 1 1 4   -18 28 o 63.478  29.044  -5.7407   9.9908  -5.7407   9.9908  0.0000    0.0000  63.478  29.044  ?       ?       0.000000       29.04421 
1 1 1 4   -18 29 o 86.655  29.950  9.0265    7.6188  7.6449    10.291  10.702    11.334  88.371  34.086  97.499  36.180  -9.127869      49.70749 
1 1 1 4   -18 30 o 294.660 28.022  112.516   19.694  112.204   30.486  112.740   25.800  278.183 47.071  286.931 38.193  -8.747162      60.61644 
1 1 1 4   -18 31 o 120.289 38.696  20.245    12.757  18.651    23.691  20.896    15.139  124.587 50.531  122.327 42.222  2.259796       65.84840 
1 1 1 4   -18 32 o 92.196  31.652  10.995    8.5044  7.8245    12.525  13.707    11.584  91.170  36.826  102.427 36.797  -11.25745      52.05896 
1 1 1 4   -18 33 o 348.345 21.177  155.124   17.725  157.625   20.998  148.927   33.059  347.158 25.226  313.049 45.037  34.10910       51.62038 
1 1 1 4   -18 34 o 109.372 38.726  17.256    12.786  17.256    12.786  0.0000    0.0000  109.372 38.726  ?       ?       0.000000       38.72622 
1 1 1 4   -18 35 o 101.889 33.516  14.773    9.5418  14.250    12.899  15.405    14.180  102.107 38.453  105.393 40.173  -3.285515      55.61010 
1 1 1 4   -17 0  o 947.813 68.793  1155.72   156.343 1117.14   221.187 1194.24   221.018 897.716 103.977 933.175 99.643  -35.45874      144.0140 
1 1 1 4   -17 1  o 397.421 31.692  194.223   30.156  194.223   30.156  0.0000    0.0000  397.421 31.692  ?       ?       0.000000       31.69209 
1 1 1 4   -17 2  o 642.177 32.428  505.341   50.112  540.626   70.876  470.070   70.862  659.909 44.752  613.769 48.209  46.13995       65.77862 
1 1 1 4   -17 3  o 549.778 20.538  367.153   27.211  367.103   41.839  367.190   35.823  547.363 31.798  548.532 27.135  -1.168335      41.80214 
1 1 1 4   -17 4  o 331.068 28.371  134.458   22.458  0.0000    0.0000  134.458   22.458  ?       ?       331.068 28.371  0.000000       28.37111 
1 1 1 4   -17 5  o 322.656 16.849  126.404   13.080  122.672   16.492  132.731   21.474  317.235 21.663  329.147 27.267  -11.91138      34.82542 
1 1 1 4   -17 6  o 555.810 22.452  375.559   30.065  360.430   42.301  391.005   42.740  542.389 32.452  565.252 31.443  -22.86261      45.18684 
1 1 1 4   -17 7  o 692.945 49.860  598.049   82.855  598.049   82.855  0.0000    0.0000  692.945 49.860  ?       ?       0.000000       49.86015 
1 1 1 4   -17 8  o 224.385 14.048  61.144    7.5719  70.114    10.233  50.289    11.257  239.942 17.792  202.168 23.501  37.77383       29.47590 
1 1 1 4   -17 9  o 611.326 26.030  455.283   38.329  328.856   61.015  537.696   49.263  512.764 49.919  663.261 30.849  -150.4970      58.68215 
1 1 1 4   -17 10 o 902.658 65.380  1035.15   141.514 0.0000    0.0000  1035.15   141.514 ?       ?       902.658 65.380  0.000000       65.38046 
1 1 1 4   -17 11 o 339.073 18.330  139.720   14.949  143.316   23.408  137.243   19.427  341.800 28.630  335.212 24.167  6.588165       37.46616 
1 1 1 4   -17 12 o 1122.26 48.690  1565.80   131.607 1550.08   209.148 1576.11   169.335 1090.21 80.020  1115.01 63.164  -24.79712      101.9455 
1 1 1 4   -17 13 o 1531.98 57.759  2953.67   213.241 2947.86   281.389 2961.50   326.822 1505.94 77.659  1489.34 91.333  16.59338       119.8860 
1 1 1 4   -17 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -17 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -17 16 o 320.362 19.315  124.990   14.870  136.229   22.651  116.479   19.712  332.855 28.460  307.942 26.780  24.91351       39.07868 
1 1 1 4   -17 17 o 461.547 37.872  264.306   41.829  0.0000    0.0000  264.306   41.829  ?       ?       461.547 37.872  0.000000       37.87158 
1 1 1 4   -17 18 o 200.117 17.618  48.951    8.4252  53.630    11.124  42.656    12.903  208.772 22.422  184.392 30.016  24.37996       37.46555 
1 1 1 4   -17 19 o 723.207 33.026  644.496   57.511  653.134   73.349  630.710   92.661  723.436 42.179  702.879 55.045  20.55688       69.34687 
1 1 1 4   -17 20 o 168.874 25.052  35.560    9.9044  35.560    9.9044  0.0000    0.0000  168.874 25.052  ?       ?       0.000000       25.05170 
1 1 1 4   -17 21 o 393.107 18.839  188.363   17.827  176.713   29.875  194.804   22.216  376.892 33.172  398.809 23.173  -21.91672      40.46427 
1 1 1 4   -17 22 o 265.594 21.132  86.603    13.438  70.982    18.246  105.121   19.866  237.365 32.709  290.876 28.662  -53.51135      43.49034 
1 1 1 4   -17 23 o 115.008 35.778  16.547    10.988  0.0000    0.0000  16.547    10.988  ?       ?       115.008 35.778  0.000000       35.77797 
1 1 1 4   -17 24 o 92.910  30.163  10.456    7.7401  0.8631    21.691  11.855    8.2855  107.303 46.212  98.109  31.146  9.194519       55.72790 
1 1 1 4   -17 25 o 316.988 19.456  123.480   14.818  122.844   18.344  124.674   25.136  314.607 24.341  313.077 33.790  1.530151       41.64435 
1 1 1 4   -17 26 o 242.754 18.667  72.641    10.856  69.655    12.916  79.826    20.036  236.443 22.914  248.793 34.267  -12.34962      41.22189 
1 1 1 4   -17 27 o 173.416 35.449  39.874    14.340  39.874    14.340  0.0000    0.0000  173.416 35.449  ?       ?       0.000000       35.44949 
1 1 1 4   -17 28 o 138.553 25.786  24.790    8.3079  14.214    11.208  37.687    12.377  106.780 36.344  169.420 31.417  -62.64023      48.04115 
1 1 1 4   -17 29 o 184.081 22.206  42.833    9.6694  42.284    11.904  43.899    16.579  180.467 28.247  178.484 39.519  1.982986       48.57624 
1 1 1 4   -17 30 f 248.687 27.660  79.981    16.326  0.0000    0.0000  79.981    16.326  ?       ?       248.687 27.660  0.000000       27.65973 
1 1 1 4   -17 31 o 331.399 23.918  140.184   19.007  123.264   23.333  173.563   32.772  304.026 32.282  353.861 39.007  -49.83481      50.63253 
1 1 1 4   -17 32 o 220.323 23.094  62.506    12.101  61.424    15.149  64.415    20.117  213.867 30.177  210.596 41.043  3.270340       50.94323 
1 1 1 4   -17 33 o 100.861 37.529  13.013    12.211  13.013    12.211  0.0000    0.0000  100.861 37.529  ?       ?       0.000000       37.52924 
1 1 1 4   -17 34 o 184.726 22.197  44.467    9.7010  31.968    14.655  54.216    12.943  144.370 40.442  200.523 27.455  -56.15280      48.88069 
1 1 1 4   -17 35 o 131.804 34.036  25.454    10.905  30.339    15.576  20.757    15.274  137.765 42.555  116.688 42.208  21.07694       59.93746 
1 1 1 4   -16 0  o 250.717 15.863  76.395    9.5526  76.395    9.5526  0.0000    0.0000  250.717 15.863  ?       ?       0.000000       15.86317 
1 1 1 4   -16 1  o 573.094 23.165  399.391   31.985  393.387   45.216  405.405   45.251  566.578 33.201  575.320 32.714  -8.742310      46.61052 
1 1 1 4   -16 2  o 618.588 25.172  465.688   37.514  465.179   53.082  466.195   53.025  615.688 35.867  616.385 35.786  -0.6963501     50.66631 
1 1 1 4   -16 3  o 533.880 26.351  347.283   33.859  0.0000    0.0000  347.283   33.859  ?       ?       533.880 26.351  0.000000       26.35116 
1 1 1 4   -16 4  o 1174.66 46.251  1703.06   130.908 1708.50   185.082 1697.61   185.181 1163.28 66.175  1159.36 66.439  3.923706       93.77232 
1 1 1 4   -16 5  o 403.000 17.374  196.985   16.864  193.642   23.741  200.390   23.960  398.573 24.795  405.516 24.589  -6.943390      34.92056 
1 1 1 4   -16 6  o 583.687 42.627  420.596   59.654  420.596   59.654  0.0000    0.0000  583.687 42.627  ?       ?       0.000000       42.62671 
1 1 1 4   -16 7  o 137.621 13.381  23.117    4.3896  15.037    6.0373  32.180    6.3938  109.239 23.584  162.223 16.558  -52.98405      28.81562 
1 1 1 4   -16 8  o 392.911 22.072  187.820   20.853  155.400   29.141  221.845   29.853  355.150 34.418  425.953 29.207  -70.80396      45.14051 
1 1 1 4   -16 9  o 320.550 22.297  125.234   17.148  0.0000    0.0000  125.234   17.148  ?       ?       320.550 22.297  0.000000       22.29688 
1 1 1 4   -16 10 o 845.695 48.605  886.377   98.819  848.280   170.829 905.536   121.146 802.936 89.653  849.404 59.452  -46.46875      107.5744 
1 1 1 4   -16 11 o 917.595 31.033  1027.48   68.648  1082.70   97.004  972.080   97.162  937.352 42.980  886.967 45.527  50.38519       62.60952 
1 1 1 4   -16 12 o 1203.26 59.759  1817.58   173.053 1827.76   244.363 1807.35   245.107 1182.55 86.184  1175.04 87.019  7.512451       122.4747 
1 1 1 4   -16 13 o 847.419 46.684  890.144   95.141  890.144   95.141  0.0000    0.0000  847.419 46.684  ?       ?       0.000000       46.68412 
1 1 1 4   -16 14 o 491.829 26.353  295.172   31.177  442.280   50.464  204.356   39.650  600.083 34.984  405.557 41.061  194.5256       53.94323 
1 1 1 4   -16 15 o 623.057 21.766  471.907   32.690  466.746   45.955  477.194   46.513  617.441 30.927  624.322 30.956  -6.880920      43.75779 
1 1 1 4   -16 16 o 625.503 36.463  482.079   54.824  0.0000    0.0000  482.079   54.824  ?       ?       625.503 36.463  0.000000       36.46292 
1 1 1 4   -16 17 o 191.969 23.613  45.488    10.714  61.584    16.289  33.217    14.223  222.293 31.210  161.199 37.288  61.09402       48.62598 
1 1 1 4   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -16 19 o 357.658 28.712  157.398   24.584  157.398   24.584  0.0000    0.0000  357.658 28.712  ?       ?       0.000000       28.71245 
1 1 1 4   -16 20 o 213.846 29.462  57.031    14.807  57.031    14.807  0.0000    0.0000  213.846 29.462  ?       ?       0.000000       29.46186 
1 1 1 4   -16 21 o 463.798 22.627  262.810   25.260  248.144   31.547  289.011   42.166  448.821 29.274  481.921 36.513  -33.09946      46.79885 
1 1 1 4   -16 22 o 184.516 20.813  41.994    9.1101  39.958    12.584  44.237    13.206  177.817 30.404  187.355 30.225  -9.538681      42.87122 
1 1 1 4   -16 23 o 164.139 25.377  33.787    9.7322  0.0000    0.0000  33.787    9.7322  ?       ?       164.139 25.377  0.000000       25.37739 
1 1 1 4   -16 24 o 70.142  26.126  4.6895    5.9203  -3.9455   8.4771  12.912    8.2719  60.953  27.434  101.599 30.943  -40.64614      41.35366 
1 1 1 4   -16 25 o 246.589 21.178  75.073    12.486  65.508    15.828  90.834    20.316  227.803 29.469  267.841 32.055  -40.03809      43.54213 
1 1 1 4   -16 26 o 134.063 39.114  23.610    13.440  23.610    13.440  0.0000    0.0000  134.063 39.114  ?       ?       0.000000       39.11413 
1 1 1 4   -16 27 o 216.837 22.243  58.681    11.479  48.528    14.484  75.825    18.822  193.512 32.130  242.432 33.016  -48.91927      46.06961 
1 1 1 4   -16 28 o 208.677 22.205  54.605    11.015  54.217    15.470  55.005    15.689  203.753 32.543  205.148 32.780  -1.394821      46.19046 
1 1 1 4   -16 29 o 122.990 40.880  19.961    14.184  0.0000    0.0000  19.961    14.184  ?       ?       122.990 40.880  0.000000       40.88026 
1 1 1 4   -16 30 o 97.417  32.673  11.993    9.0573  6.4190    12.762  17.649    12.856  91.301  37.066  115.720 38.928  -24.41921      53.75185 
1 1 1 4   -16 31 o 288.276 20.913  104.652   14.456  104.066   22.374  105.072   18.940  278.381 33.995  284.333 27.952  -5.951935      44.01142 
1 1 1 4   -16 32 o 88.661  34.785  7.9284    10.862  7.9284    10.862  0.0000    0.0000  88.661  34.785  ?       ?       0.000000       34.78536 
1 1 1 4   -16 33 o 76.409  30.610  5.0780    8.5772  13.692    11.435  -6.0032   12.969  101.859 36.563  71.197  32.766  30.66203       49.09622 
1 1 1 4   -16 34 o 121.450 32.210  20.965    9.5973  29.992    12.976  10.065    14.259  142.386 37.308  96.795  39.223  45.59040       54.13210 
1 1 1 4   -16 35 o 73.829  31.833  2.0616    10.316  0.0000    0.0000  2.0616    10.316  ?       ?       73.829  31.833  0.000000       31.83297 
1 1 1 4   -15 0  f 682.531 34.095  570.115   56.004  554.278   79.205  585.950   79.198  667.953 49.467  687.417 48.023  -19.46375      68.94384 
1 1 1 4   -15 1  o 675.816 22.894  554.716   37.300  544.171   52.711  565.292   52.788  667.203 32.825  680.206 32.237  -13.00409      46.00722 
1 1 1 4   -15 2  o 354.780 22.680  153.295   19.324  0.0000    0.0000  153.295   19.324  ?       ?       354.780 22.680  0.000000       22.67982 
1 1 1 4   -15 3  o 459.091 16.199  255.376   17.926  244.658   25.295  266.190   25.408  448.411 23.447  467.913 22.559  -19.50131      32.53685 
1 1 1 4   -15 4  o 592.298 25.912  427.048   36.963  408.224   59.358  438.971   47.240  574.829 43.085  599.035 32.790  -24.20551      54.14354 
1 1 1 4   -15 5  o 393.822 31.219  190.168   29.440  190.168   29.440  0.0000    0.0000  393.822 31.219  ?       ?       0.000000       31.21930 
1 1 1 4   -15 6  o 1199.64 57.495  1798.05   166.033 1810.95   191.130 1758.35   335.182 1197.25 66.385  1117.45 126.463 79.79883       142.8283 
1 1 1 4   -15 7  o 429.182 22.257  224.042   22.982  189.537   29.093  281.311   37.481  393.200 30.896  479.130 32.597  -85.93073      44.91213 
1 1 1 4   -15 8  o 493.428 17.492  295.167   20.804  230.100   29.069  363.496   29.789  434.038 27.888  546.891 22.610  -112.8534      35.90234 
1 1 1 4   -15 9  o 580.613 43.079  416.612   59.956  0.0000    0.0000  416.612   59.956  ?       ?       580.613 43.079  0.000000       43.07926 
1 1 1 4   -15 10 o 479.723 17.946  279.073   20.748  255.994   31.814  296.154   27.369  457.721 28.938  493.490 23.035  -35.76956      36.98678 
1 1 1 4   -15 11 o 771.170 34.429  727.671   63.937  690.912   81.726  785.666   102.653 747.646 45.493  793.786 53.885  -46.14001      70.52103 
1 1 1 4   -15 12 o 334.212 28.543  136.877   22.811  136.877   22.811  0.0000    0.0000  334.212 28.543  ?       ?       0.000000       28.54345 
1 1 1 4   -15 13 o 321.765 13.448  125.422   10.424  140.693   13.641  103.987   16.161  340.519 16.643  291.817 23.129  48.70248       28.49422 
1 1 1 4   -15 14 o 1248.11 61.939  1960.24   186.055 2019.40   262.643 1900.65   263.603 1241.38 88.210  1200.47 91.646  40.91357       127.2012 
1 1 1 4   -15 15 f 108.015 31.096  14.552    8.5464  0.0000    0.0000  14.552    8.5464  ?       ?       108.015 31.096  0.000000       31.09607 
1 1 1 4   -15 16 o 579.700 23.604  409.016   32.965  402.422   46.371  415.754   46.873  572.565 33.695  582.058 33.498  -9.493530      47.51266 
1 1 1 4   -15 17 o 277.676 16.198  93.704    10.812  103.771   18.691  88.641    13.254  290.627 26.945  269.482 20.527  21.14471       33.87332 
1 1 1 4   -15 18 o 183.082 16.176  40.922    7.0764  38.354    9.9813  43.517    10.034  175.940 24.134  187.885 22.572  -11.94496      33.04483 
1 1 1 4   -15 19 o 112.637 34.320  15.663    10.174  15.663    10.174  0.0000    0.0000  112.637 34.320  ?       ?       0.000000       34.31971 
1 1 1 4   -15 20 o 419.212 52.167  224.327   51.658  224.327   51.658  0.0000    0.0000  419.212 52.167  ?       ?       0.000000       52.16668 
1 1 1 4   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -15 22 o 711.270 55.537  651.261   94.611  0.0000    0.0000  651.261   94.611  ?       ?       711.270 55.537  0.000000       55.53699 
1 1 1 4   -15 23 o 673.136 27.870  557.630   45.194  589.173   78.309  541.878   55.340  679.386 48.053  659.998 34.854  19.38782       59.36288 
1 1 1 4   -15 24 o 484.800 21.892  287.992   25.556  286.168   30.579  292.217   46.543  481.641 26.398  479.854 40.555  1.786865       48.38997 
1 1 1 4   -15 25 o 248.478 32.619  78.269    19.096  78.269    19.096  0.0000    0.0000  248.478 32.619  ?       ?       0.000000       32.61909 
1 1 1 4   -15 26 f 62.761  27.894  -2.7240   8.4721  -1.6036   10.421  -4.9078   14.549  72.133  31.538  81.055  36.254  -8.921646      48.05194 
1 1 1 4   -15 27 o 92.987  31.817  10.208    8.5915  11.014    12.124  9.3946    12.176  101.460 37.462  97.972  37.254  3.488258       52.83251 
1 1 1 4   -15 28 f 206.871 41.185  57.924    19.846  0.0000    0.0000  57.924    19.846  ?       ?       206.871 41.185  0.000000       41.18483 
1 1 1 4   -15 29 o 187.513 21.165  44.142    9.4144  38.530    12.678  51.039    14.056  170.970 31.888  198.078 30.359  -27.10802      44.02880 
1 1 1 4   -15 30 o 160.501 27.843  33.622    10.398  21.482    13.166  53.746    16.951  125.641 39.176  199.208 36.594  -73.56743      53.60850 
1 1 1 4   -15 31 o 137.276 36.366  26.187    12.243  26.187    12.243  0.0000    0.0000  137.276 36.366  ?       ?       0.000000       36.36641 
1 1 1 4   -15 32 o 224.028 20.089  63.455    10.750  55.125    16.469  69.639    14.189  199.574 35.482  231.475 25.830  -31.90131      43.88839 
1 1 1 4   -15 33 o 375.788 25.892  184.380   23.347  171.543   30.666  202.080   36.009  349.308 36.922  374.084 40.518  -24.77649      54.81686 
1 1 1 4   -15 34 o 98.855  38.223  11.967    12.963  0.0000    0.0000  11.967    12.963  ?       ?       98.855  38.223  0.000000       38.22256 
1 1 1 4   -15 35 o 97.257  29.979  13.212    7.7347  13.288    9.5993  13.071    13.060  97.818  33.626  99.921  38.436  -2.102707      51.06913 
1 1 1 4   -14 0  o 290.914 13.826  102.580   9.6827  96.306    13.574  109.080   13.816  281.190 20.129  299.457 19.211  -18.26675      27.82522 
1 1 1 4   -14 1  o 781.612 55.802  764.236   104.606 0.0000    0.0000  764.236   104.606 ?       ?       781.612 55.802  0.000000       55.80201 
1 1 1 4   -14 2  o 667.897 33.431  546.219   53.735  548.803   75.984  543.634   76.002  664.665 47.669  661.414 47.921  3.250916       67.59233 
1 1 1 4   -14 3  o 962.870 37.722  1138.61   87.519  1134.62   123.769 1142.59   123.772 952.691 54.033  956.163 53.835  -3.472290      76.27480 
1 1 1 4   -14 4  o 522.575 31.317  334.558   39.329  334.066   48.170  335.542   68.115  520.212 38.631  515.373 55.625  4.838135       67.72328 
1 1 1 4   -14 5  o 443.595 33.849  242.131   35.977  242.131   35.977  0.0000    0.0000  443.595 33.849  ?       ?       0.000000       33.84929 
1 1 1 4   -14 6  o 400.203 17.052  194.368   16.437  190.589   23.163  198.202   23.330  395.183 24.397  403.083 24.084  -7.899750      34.28150 
1 1 1 4   -14 7  o 252.855 14.090  77.603    8.5671  75.132    10.765  81.871    14.148  248.336 18.080  258.611 22.896  -10.27527      29.17357 
1 1 1 4   -14 8  o 241.199 24.863  71.481    14.271  0.0000    0.0000  71.481    14.271  ?       ?       241.199 24.863  0.000000       24.86308 
1 1 1 4   -14 9  o 660.598 26.108  531.794   41.556  509.098   73.420  542.491   50.407  639.217 47.925  665.813 31.447  -26.59540      57.32128 
1 1 1 4   -14 10 o 487.609 22.048  289.168   25.888  300.999   32.852  269.786   42.050  496.484 27.516  467.595 37.565  28.88898       46.56417 
1 1 1 4   -14 11 o 561.271 41.205  389.253   55.445  389.253   55.445  0.0000    0.0000  561.271 41.205  ?       ?       0.000000       41.20461 
1 1 1 4   -14 12 o 806.304 28.979  792.635   56.318  894.452   79.499  690.060   79.794  853.342 38.689  747.200 44.434  106.1415       58.91756 
1 1 1 4   -14 13 o 175.518 12.940  37.452    5.4445  41.295    8.5875  34.868    7.0404  183.557 19.685  168.796 17.531  14.76166       26.36041 
1 1 1 4   -14 14 o 808.706 45.930  808.573   89.305  0.0000    0.0000  808.573   89.305  ?       ?       808.706 45.930  0.000000       45.92980 
1 1 1 4   -14 15 o 507.469 27.433  314.173   33.484  287.173   46.275  343.848   48.513  482.172 40.115  528.401 38.288  -46.22873      55.45460 
1 1 1 4   -14 16 o 724.053 26.089  638.377   45.530  636.883   59.646  640.463   70.481  720.911 34.369  720.796 40.667  0.1153564      53.24555 
1 1 1 4   -14 17 o 861.174 37.357  911.693   77.483  949.526   99.034  851.985   124.414 874.289 47.093  818.658 63.443  55.63104       79.01154 
1 1 1 4   -14 18 o 498.842 37.774  307.601   45.154  307.601   45.154  0.0000    0.0000  498.842 37.774  ?       ?       0.000000       37.77393 
1 1 1 4   -14 19 o 569.134 22.093  394.281   30.299  402.563   39.261  382.085   47.643  573.534 28.443  556.550 35.646  16.98395       45.60298 
1 1 1 4   -14 20 o 552.758 26.095  373.458   34.725  373.070   44.038  374.096   56.463  550.338 33.301  547.454 43.067  2.883606       54.43972 
1 1 1 4   -14 21 o 515.155 33.220  327.523   41.096  0.0000    0.0000  327.523   41.096  ?       ?       515.155 33.220  0.000000       33.22017 
1 1 1 4   -14 22 o 598.532 24.971  438.178   36.004  475.408   50.581  399.941   51.260  620.107 33.915  567.034 37.658  53.07385       50.67879 
1 1 1 4   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -14 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -14 25 o 54.490  25.434  -7.6298   8.2417  -0.3175   10.968  -17.1150  12.491  76.505  32.903  61.291  29.385  15.21361       44.11452 
1 1 1 4   -14 26 o 528.235 23.798  344.335   30.271  337.019   36.048  361.833   55.750  519.945 28.830  527.843 44.152  -7.898254      52.73114 
1 1 1 4   -14 27 o 233.337 27.425  68.661    15.155  0.0000    0.0000  68.661    15.155  ?       ?       233.337 27.425  0.000000       27.42532 
1 1 1 4   -14 28 o 311.417 19.007  119.660   14.222  128.342   16.617  95.885    27.499  321.587 21.527  266.161 44.356  55.42636       49.30369 
1 1 1 4   -14 29 o 66.163  28.926  -1.0938   8.7651  -7.6448   11.520  7.9116    13.507  66.702  30.763  96.730  38.525  -30.02820      49.30094 
1 1 1 4   -14 30 o 314.687 21.276  123.842   16.069  101.082   23.330  144.387   22.166  275.478 35.935  336.052 27.563  -60.57358      45.28822 
1 1 1 4   -14 31 o 150.701 29.493  30.194    10.346  30.194    10.346  0.0000    0.0000  150.701 29.493  ?       ?       0.000000       29.49258 
1 1 1 4   -14 32 o 231.559 23.727  68.838    13.077  66.051    16.998  72.879    20.469  221.005 32.857  227.961 38.567  -6.955872      50.66520 
1 1 1 4   -14 33 o 286.934 27.654  108.763   18.919  0.0000    0.0000  108.763   18.919  ?       ?       286.934 27.654  0.000000       27.65370 
1 1 1 4   -14 34 o 208.788 20.807  55.985    10.349  62.776    16.449  51.536    13.314  212.068 33.217  194.817 29.207  17.25090       44.23151 
1 1 1 4   -14 35 o 75.000  30.465  4.8528    8.6265  6.5352    11.106  2.2945    13.696  84.011  34.400  82.418  36.092  1.593140       49.85982 
1 1 1 4   -13 0  o 158.588 22.461  31.136    8.3591  0.0000    0.0000  31.136    8.3591  ?       ?       158.588 22.461  0.000000       22.46058 
1 1 1 4   -13 1  o 720.661 28.703  634.537   49.840  640.602   70.511  628.482   70.457  719.754 40.745  712.736 41.121  7.018188       57.88815 
1 1 1 4   -13 2  o 777.331 30.418  739.869   56.974  748.568   80.593  731.178   80.553  776.370 43.168  767.017 43.681  9.353027       61.41269 
1 1 1 4   -13 3  o 365.857 17.869  162.718   15.735  162.045   19.875  163.849   25.758  364.312 22.710  364.941 29.487  -0.6293640     37.21848 
1 1 1 4   -13 4  o 435.143 33.472  233.827   34.894  233.827   34.894  0.0000    0.0000  435.143 33.472  ?       ?       0.000000       33.47242 
1 1 1 4   -13 5  o 145.458 15.747  25.937    5.4419  28.374    7.5666  23.327    7.8322  151.319 21.301  136.305 24.711  15.01474       32.62431 
1 1 1 4   -13 6  o 761.417 35.429  715.438   64.949  222.842   131.277 875.096   74.737  378.670 124.305 841.505 36.877  -462.8351      129.6595 
1 1 1 4   -13 7  o 610.249 35.029  459.767   51.391  0.0000    0.0000  459.767   51.391  ?       ?       610.249 35.029  0.000000       35.02929 
1 1 1 4   -13 8  o 701.024 27.688  601.209   46.769  592.338   66.026  610.142   66.256  690.987 39.747  701.547 39.276  -10.55957      55.87843 
1 1 1 4   -13 9  o 765.110 29.851  717.087   55.034  743.184   66.736  661.616   97.295  776.516 35.694  721.569 56.297  54.94763       66.65826 
1 1 1 4   -13 10 o 434.752 33.809  233.155   35.207  233.155   35.207  0.0000    0.0000  434.752 33.809  ?       ?       0.000000       33.80872 
1 1 1 4   -13 11 o 583.848 28.023  416.637   39.384  417.409   45.006  414.113   81.379  583.274 32.085  569.711 60.070  13.56299       68.10117 
1 1 1 4   -13 12 o 354.275 16.784  152.359   14.314  185.337   25.989  137.998   17.150  389.051 27.853  336.541 21.216  52.50925       35.01339 
1 1 1 4   -13 13 o 649.186 25.881  513.350   40.481  515.672   57.113  511.005   57.386  647.738 36.672  644.680 37.027  3.058411       52.11337 
1 1 1 4   -13 14 f 309.658 21.439  116.854   15.929  0.0000    0.0000  116.854   15.929  ?       ?       309.658 21.439  0.000000       21.43919 
1 1 1 4   -13 15 o 694.848 27.760  588.321   46.475  582.799   65.499  593.921   65.955  688.261 39.586  694.853 39.479  -6.591797      55.90719 
1 1 1 4   -13 16 o 1248.25 54.053  1941.13   162.506 1879.06   258.058 1981.92   209.194 1195.82 90.048  1248.64 69.672  -52.81689      113.8545 
1 1 1 4   -13 17 o 738.389 42.053  673.060   74.655  673.060   74.655  0.0000    0.0000  738.389 42.053  ?       ?       0.000000       42.05255 
1 1 1 4   -13 18 o 517.294 20.368  325.135   25.387  312.556   32.771  344.014   40.148  505.935 26.927  529.757 31.534  -23.82217      41.46587 
1 1 1 4   -13 19 o 645.448 26.586  508.486   41.339  481.790   49.750  568.036   74.304  626.373 33.015  675.112 45.861  -48.73822      56.50834 
1 1 1 4   -13 20 o 115.724 27.891  16.997    7.7003  0.0000    0.0000  16.997    7.7003  ?       ?       115.724 27.891  0.000000       27.89130 
1 1 1 4   -13 21 o 395.737 16.839  190.235   16.052  198.326   23.830  183.515   21.717  402.668 24.631  387.552 23.319  15.11569       33.91877 
1 1 1 4   -13 22 o 180.629 19.185  40.076    8.2385  39.971    10.172  40.278    14.045  179.504 24.079  178.068 33.909  1.435425       41.58914 
1 1 1 4   -13 23 o 423.613 23.995  219.781   24.439  221.903   28.351  213.642   48.216  424.619 27.809  408.073 49.984  16.54645       57.19877 
1 1 1 4   -13 24 o 280.076 23.839  96.615    15.966  96.615    15.966  0.0000    0.0000  280.076 23.839  ?       ?       0.000000       23.83855 
1 1 1 4   -13 25 o 459.725 43.075  270.522   47.252  0.0000    0.0000  270.522   47.252  ?       ?       459.725 43.075  0.000000       43.07511 
1 1 1 4   -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -13 27 o 189.110 32.996  46.207    14.517  50.249    25.265  44.215    17.737  190.128 53.043  181.944 41.325  8.183945       67.24059 
1 1 1 4   -13 28 o 180.444 20.425  40.587    8.7415  30.017    11.648  54.215    13.226  151.090 32.870  206.634 27.170  -55.54324      42.64597 
1 1 1 4   -13 29 o 213.290 21.782  56.990    11.059  63.676    13.867  45.311    18.329  223.851 26.152  181.080 42.636  42.77106       50.01766 
1 1 1 4   -13 30 o 191.795 25.841  47.140    11.661  47.140    11.661  0.0000    0.0000  191.795 25.841  ?       ?       0.000000       25.84084 
1 1 1 4   -13 31 o 118.065 29.093  18.628    8.2381  20.289    11.582  16.928    11.720  121.783 36.514  112.843 37.146  8.939323       52.08703 
1 1 1 4   -13 32 o 82.019  30.876  7.2287    8.3150  2.6451    10.306  15.778    14.075  76.994  32.458  110.782 40.452  -33.78863      51.86406 
1 1 1 4   -13 33 o 223.791 29.799  67.265    15.700  45.080    23.062  86.428    21.434  165.587 51.883  247.756 36.964  -82.16823      63.70356 
1 1 1 4   -13 34 o 136.638 30.786  26.025    9.9114  32.450    12.764  16.268    15.729  149.738 35.796  110.233 42.238  39.50469       55.36581 
1 1 1 4   -13 35 o 99.663  30.779  13.954    8.1488  6.0432    10.880  24.060    12.298  82.620  33.963  126.270 37.568  -43.64975      50.64465 
1 1 1 4   -13 36 o 78.560  32.544  5.0325    10.094  5.0325    10.094  0.0000    0.0000  78.560  32.544  ?       ?       0.000000       32.54390 
1 1 1 4   -12 0  o 339.120 14.862  139.574   12.139  146.443   17.242  132.824   17.092  346.518 20.704  329.802 21.585  16.71667       29.90973 
1 1 1 4   -12 1  o 810.282 40.394  817.150   78.769  832.635   111.417 801.676   111.377 805.559 57.671  789.409 58.864  16.15021       82.40690 
1 1 1 4   -12 2  o 377.268 21.022  173.764   19.071  172.740   26.950  174.791   26.991  373.959 30.105  376.227 29.963  -2.267456      42.47508 
1 1 1 4   -12 3  o 602.624 34.829  450.247   50.455  450.247   50.455  0.0000    0.0000  602.624 34.829  ?       ?       0.000000       34.82856 
1 1 1 4   -12 4  o 760.799 38.157  721.067   69.861  731.026   98.792  711.106   98.803  753.966 54.645  742.874 55.491  11.09204       77.88031 
1 1 1 4   -12 5  o 511.614 26.723  321.473   32.893  255.208   46.423  388.279   46.613  449.301 43.335  559.215 34.697  -109.9141      55.51348 
1 1 1 4   -12 6  o 282.621 25.490  98.477    17.206  0.0000    0.0000  98.477    17.206  ?       ?       282.621 25.490  0.000000       25.49010 
1 1 1 4   -12 7  o 752.927 37.877  706.070   68.629  716.465   97.004  695.654   97.107  746.630 54.184  734.875 55.136  11.75433       77.30386 
1 1 1 4   -12 8  o 535.475 27.735  352.331   35.733  355.051   50.437  349.589   50.631  532.781 39.493  528.417 39.985  4.364258       56.20060 
1 1 1 4   -12 9  o 705.478 41.327  622.322   70.080  604.905   85.836  657.141   121.366 688.624 52.015  700.493 72.827  -11.86957      89.49467 
1 1 1 4   -12 10 o 547.980 31.404  370.025   41.372  370.025   41.372  0.0000    0.0000  547.980 31.404  ?       ?       0.000000       31.40418 
1 1 1 4   -12 11 o 564.219 28.961  390.509   39.318  549.817   63.349  290.691   50.145  665.347 39.617  481.540 43.606  183.8069       58.91489 
1 1 1 4   -12 12 o 218.944 15.190  58.337    7.9794  60.097    10.315  55.715    12.592  221.670 19.472  212.436 25.032  9.233994       31.71345 
1 1 1 4   -12 13 o 402.296 21.394  197.079   20.704  0.0000    0.0000  197.079   20.704  ?       ?       402.296 21.394  0.000000       21.39418 
1 1 1 4   -12 14 o 230.836 15.198  64.773    8.4226  72.515    12.082  57.453    11.748  243.615 20.739  216.322 22.839  27.29333       30.85038 
1 1 1 4   -12 15 o 827.214 36.432  839.371   72.580  861.209   115.388 825.074   93.364  827.919 58.098  815.551 47.626  12.36829       75.12354 
1 1 1 4   -12 16 o 490.356 29.114  293.799   34.311  293.799   34.311  0.0000    0.0000  490.356 29.114  ?       ?       0.000000       29.11422 
1 1 1 4   -12 17 o 646.548 25.694  508.903   40.027  492.112   56.269  526.102   56.951  632.911 36.987  654.716 36.171  -21.80579      51.73317 
1 1 1 4   -12 18 o 864.037 34.109  914.505   71.011  920.454   100.070 908.471   100.783 860.571 48.360  854.580 49.055  5.990662       68.88461 
1 1 1 4   -12 19 o 371.754 24.652  168.824   22.001  0.0000    0.0000  168.824   22.001  ?       ?       371.754 24.652  0.000000       24.65235 
1 1 1 4   -12 20 o 292.607 16.027  104.032   11.279  103.807   19.504  104.146   13.825  290.317 28.181  292.279 19.707  -1.961975      34.38862 
1 1 1 4   -12 21 o 306.841 17.441  114.546   12.867  124.979   16.864  100.010   19.906  319.848 21.973  284.503 29.404  35.34488       36.70709 
1 1 1 4   -12 22 o 489.060 21.152  291.436   24.916  289.336   29.619  296.518   46.079  486.314 25.315  487.763 39.467  -1.449615      46.88792 
1 1 1 4   -12 23 o 649.847 49.599  536.346   77.227  536.346   77.227  0.0000    0.0000  649.847 49.599  ?       ?       0.000000       49.59867 
1 1 1 4   -12 24 o 469.663 24.441  270.504   27.618  275.257   41.416  266.698   37.061  469.176 36.860  463.233 33.363  5.942688       49.71643 
1 1 1 4   -12 25 o 390.306 19.671  186.266   18.476  182.032   21.756  197.219   34.991  384.777 23.532  395.392 37.089  -10.61490      43.92456 
1 1 1 4   -12 26 o 465.487 28.528  269.479   31.905  0.0000    0.0000  269.479   31.905  ?       ?       465.487 28.528  0.000000       28.52775 
1 1 1 4   -12 27 o 340.337 18.044  141.987   14.773  144.517   17.225  134.951   28.728  342.467 20.933  323.783 37.440  18.68362       42.89440 
1 1 1 4   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -12 29 o 217.915 30.261  61.303    15.491  61.303    15.491  0.0000    0.0000  217.915 30.261  ?       ?       0.000000       30.26054 
1 1 1 4   -12 30 o 72.635  29.162  3.7297    7.8027  10.961    9.7644  -9.0456   12.978  95.913  33.854  69.783  32.349  26.12997       46.82436 
1 1 1 4   -12 31 o 262.852 19.311  86.282    12.169  92.675    17.979  80.876    16.532  267.545 28.261  250.015 27.862  17.53032       39.68604 
1 1 1 4   -12 32 o 346.319 29.438  157.371   24.380  0.0000    0.0000  157.371   24.380  ?       ?       346.319 29.438  0.000000       29.43758 
1 1 1 4   -12 33 o 283.951 20.094  102.141   13.686  110.910   16.111  79.401    25.943  293.925 22.884  225.648 49.026  68.27705       54.10388 
1 1 1 4   -12 34 o 166.189 30.936  38.171    11.956  34.893    12.121  156.010   72.679  157.409 32.953  214.308 87.903  -56.89967      93.87720 
1 1 1 4   -12 35 o 194.666 28.430  51.819    12.967  51.819    12.967  0.0000    0.0000  194.666 28.430  ?       ?       0.000000       28.42961 
1 1 1 4   -12 36 f 305.955 25.140  124.669   18.406  119.003   23.939  132.863   28.787  286.438 35.368  293.640 41.785  -7.202087      54.74348 
1 1 1 4   -11 0  o 379.288 13.611  174.553   12.443  175.449   17.619  173.660   17.576  379.282 19.305  377.326 19.359  1.955383       27.33945 
1 1 1 4   -11 1  o 423.333 17.765  218.227   18.116  212.110   25.611  224.353   25.629  415.386 25.663  427.458 24.943  -12.07217      35.78807 
1 1 1 4   -11 2  o 520.195 25.588  332.307   32.036  332.307   32.036  0.0000    0.0000  520.195 25.588  ?       ?       0.000000       25.58766 
1 1 1 4   -11 3  o 466.670 21.436  266.246   24.087  258.842   39.015  270.806   30.618  455.031 35.803  468.880 27.164  -13.84961      44.94161 
1 1 1 4   -11 4  o 371.730 17.275  168.334   15.461  115.024   21.560  224.770   22.183  304.170 29.739  428.656 21.504  -124.4862      36.69964 
1 1 1 4   -11 5  o 651.620 48.282  543.358   75.416  0.0000    0.0000  543.358   75.416  ?       ?       651.620 48.282  0.000000       48.28197 
1 1 1 4   -11 6  o 303.499 18.261  112.465   13.318  111.650   18.821  113.282   18.848  300.605 26.196  302.853 26.030  -2.247650      36.92945 
1 1 1 4   -11 7  o 534.705 24.764  350.831   31.881  334.411   40.583  377.300   51.525  518.950 32.556  547.982 39.206  -29.03217      50.96068 
1 1 1 4   -11 8  o 482.687 19.757  284.256   22.975  285.011   32.397  283.491   32.588  480.765 28.033  479.388 28.283  1.377106       39.82174 
1 1 1 4   -11 9  o 289.838 25.859  103.726   17.905  103.726   17.905  0.0000    0.0000  289.838 25.859  ?       ?       0.000000       25.85947 
1 1 1 4   -11 10 o 471.683 20.660  271.541   23.469  313.816   37.738  244.878   29.970  503.717 31.185  445.821 27.986  57.89630       41.90173 
1 1 1 4   -11 11 o 427.265 19.901  222.574   20.472  225.902   25.939  217.077   33.339  429.196 25.143  418.237 33.292  10.95947       41.72002 
1 1 1 4   -11 12 o 203.943 17.799  50.869    8.6758  0.0000    0.0000  50.869    8.6758  ?       ?       203.943 17.799  0.000000       17.79870 
1 1 1 4   -11 13 o 245.143 13.506  72.967    7.9625  75.092    9.5350  68.071    14.474  248.413 15.984  234.854 25.960  13.55927       30.48619 
1 1 1 4   -11 14 o 289.180 14.027  101.451   9.7640  109.172   13.838  93.795    13.779  299.373 19.248  277.182 20.741  22.19077       28.29641 
1 1 1 4   -11 15 o 430.900 22.257  226.040   23.076  226.040   23.076  0.0000    0.0000  430.900 22.257  ?       ?       0.000000       22.25727 
1 1 1 4   -11 16 o 756.222 32.944  699.642   60.001  706.883   66.378  667.291   140.297 759.045 36.328  713.876 82.947  45.16992       90.55302 
1 1 1 4   -11 17 o 661.147 29.196  533.335   46.486  534.968   59.047  530.674   75.392  659.977 37.209  653.575 48.118  6.402649       60.82650 
1 1 1 4   -11 18 o 921.030 45.407  1049.32   100.654 1076.89   139.871 1019.71   144.959 922.817 63.162  894.950 67.591  27.86682       92.50959 
1 1 1 4   -11 19 o 248.213 28.579  76.061    16.814  0.0000    0.0000  76.061    16.814  ?       ?       248.213 28.579  0.000000       28.57885 
1 1 1 4   -11 20 o 986.931 42.787  1206.93   101.706 1187.85   161.172 1219.55   131.107 958.597 70.127  983.555 55.438  -24.95721      89.39397 
1 1 1 4   -11 21 o 360.734 18.177  158.249   15.780  164.855   21.222  150.082   23.598  367.201 24.072  349.442 28.212  17.75876       37.08574 
1 1 1 4   -11 22 o 378.774 24.962  175.690   22.699  175.690   22.699  0.0000    0.0000  378.774 24.962  ?       ?       0.000000       24.96204 
1 1 1 4   -11 23 o 832.055 33.546  854.391   67.248  852.334   94.412  856.510   95.810  821.898 47.786  823.452 48.407  -1.553345      68.02063 
1 1 1 4   -11 24 f 397.489 24.687  193.923   23.574  199.523   31.929  187.212   34.952  400.540 33.320  386.210 37.977  14.32947       50.52196 
1 1 1 4   -11 25 o 95.514  37.555  7.0302    12.684  0.0000    0.0000  7.0302    12.684  ?       ?       95.514  37.555  0.000000       37.55534 
1 1 1 4   -11 26 o 372.392 21.131  170.304   18.920  174.098   22.910  162.165   33.551  375.106 25.449  355.806 39.736  19.29938       47.18707 
1 1 1 4   -11 27 o 413.586 26.405  212.792   26.228  227.664   34.860  193.390   39.816  423.575 34.385  384.528 43.661  39.04706       55.57544 
1 1 1 4   -11 28 o 283.051 29.437  101.546   19.822  101.546   19.822  0.0000    0.0000  283.051 29.437  ?       ?       0.000000       29.43707 
1 1 1 4   -11 29 o 331.585 17.514  135.396   13.971  114.262   18.633  162.529   21.113  300.980 25.895  360.116 24.429  -59.13562      35.59934 
1 1 1 4   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -11 31 o 67.715  31.267  -7.5252   11.949  0.0000    0.0000  -7.5252   11.949  ?       ?       67.715  31.267  0.000000       31.26654 
1 1 1 4   -11 32 o 172.585 24.772  38.633    10.026  35.774    12.635  43.496    16.476  161.573 33.491  174.531 39.964  -12.95834      52.14215 
1 1 1 4   -11 33 o 214.129 19.798  58.181    10.119  51.861    14.522  64.144    14.108  194.777 31.993  220.468 27.072  -25.69043      41.91018 
1 1 1 4   -11 34 o 142.884 33.549  29.042    11.374  29.042    11.374  0.0000    0.0000  142.884 33.549  ?       ?       0.000000       33.54950 
1 1 1 4   -11 35 o 225.080 22.990  66.414    12.317  62.457    15.585  72.997    20.104  211.251 31.521  220.933 39.122  -9.681519      50.24071 
1 1 1 4   -11 36 o 82.355  28.981  8.7904    7.1515  11.053    7.7501  -4.1819   18.558  89.968  30.224  84.390  38.966  5.578476       49.31334 
1 1 1 4   -10 0  o 498.583 18.413  302.915   22.125  285.603   34.138  315.454   29.053  480.546 29.569  507.233 23.791  -26.68747      37.95161 
1 1 1 4   -10 1  o 718.683 41.398  651.006   71.525  651.006   71.525  0.0000    0.0000  718.683 41.398  ?       ?       0.000000       41.39804 
1 1 1 4   -10 2  o 513.455 26.678  324.414   32.956  319.507   46.612  329.320   46.603  504.369 38.572  512.416 37.940  -8.046356      54.10441 
1 1 1 4   -10 3  o 88.128  14.443  9.6635    2.9667  7.7700    3.9695  12.059    4.4651  78.435  20.674  97.812  19.592  -19.37686      28.48284 
1 1 1 4   -10 4  o 398.231 23.167  194.457   22.177  0.0000    0.0000  194.457   22.177  ?       ?       398.231 23.167  0.000000       23.16727 
1 1 1 4   -10 5  o 249.791 12.646  75.792    7.6013  82.761    10.880  69.146    10.624  260.352 17.409  237.656 18.667  22.69586       25.52526 
1 1 1 4   -10 6  o 416.610 19.190  211.764   19.250  212.529   24.371  210.495   31.387  416.017 24.372  411.565 31.836  4.452209       40.09386 
1 1 1 4   -10 7  o 535.884 24.023  352.098   31.001  350.735   50.017  352.948   39.504  527.967 39.527  533.901 30.778  -5.934387      50.09662 
1 1 1 4   -10 8  o 267.279 24.942  88.262    15.909  88.262    15.909  0.0000    0.0000  267.279 24.942  ?       ?       0.000000       24.94216 
1 1 1 4   -10 9  o 394.435 18.564  189.801   17.629  240.658   25.127  140.503   24.739  442.884 23.585  335.950 30.846  106.9341       38.82917 
1 1 1 4   -10 10 o 405.419 18.708  200.479   18.262  190.989   29.388  206.449   23.308  392.047 31.310  410.174 23.637  -18.12634      39.23036 
1 1 1 4   -10 11 o 464.789 35.693  269.836   39.745  0.0000    0.0000  269.836   39.745  ?       ?       464.789 35.693  0.000000       35.69255 
1 1 1 4   -10 12 o 492.595 20.498  295.972   24.324  292.350   29.219  304.151   43.903  488.377 24.863  493.642 37.110  -5.265747      44.66932 
1 1 1 4   -10 13 o 203.328 11.701  50.195    5.7194  40.340    8.6968  57.706    7.5922  181.021 20.246  217.741 14.526  -36.71979      24.91792 
1 1 1 4   -10 14 o 794.304 31.075  774.213   59.475  759.447   83.803  789.198   84.421  779.939 44.693  795.439 44.134  -15.49939      62.81139 
1 1 1 4   -10 15 o 387.398 30.936  184.579   28.693  184.579   28.693  0.0000    0.0000  387.398 30.936  ?       ?       0.000000       30.93574 
1 1 1 4   -10 16 o 187.023 15.028  42.603    6.7282  46.615    11.032  40.227    8.4900  194.421 24.013  181.087 19.739  13.33371       31.08439 
1 1 1 4   -10 17 o 555.331 21.977  374.754   29.407  393.981   35.310  331.235   53.124  568.719 25.784  517.115 42.940  51.60376       50.08628 
1 1 1 4   -10 18 o 633.891 47.404  499.191   72.021  0.0000    0.0000  499.191   72.021  ?       ?       633.891 47.404  0.000000       47.40446 
1 1 1 4   -10 19 o 514.836 20.861  322.089   25.875  330.970   30.974  301.578   47.073  521.212 24.686  493.797 39.823  27.41528       46.85362 
1 1 1 4   -10 20 o 588.880 24.165  422.485   34.282  418.282   41.087  432.118   62.197  584.705 29.199  589.384 44.029  -4.679443      52.83120 
1 1 1 4   -10 21 o 428.345 34.774  226.785   35.651  226.785   35.651  0.0000    0.0000  428.345 34.774  ?       ?       0.000000       34.77367 
1 1 1 4   -10 22 o 220.067 19.215  59.246    10.107  64.789    15.168  54.820    13.554  228.583 28.075  210.142 27.365  18.44115       39.20483 
1 1 1 4   -10 23 o 717.426 33.206  634.955   57.357  604.550   89.773  655.928   74.560  687.638 54.522  724.087 42.843  -36.44879      69.34098 
1 1 1 4   -10 24 o 486.179 36.764  294.897   42.832  0.0000    0.0000  294.897   42.832  ?       ?       486.179 36.764  0.000000       36.76418 
1 1 1 4   -10 25 o 505.333 22.067  312.618   26.857  324.974   37.046  298.930   38.992  512.204 30.091  489.838 33.167  22.36603       44.78299 
1 1 1 4   -10 26 o 424.691 23.868  222.258   24.374  225.586   29.995  215.787   41.820  425.660 29.368  409.299 42.962  16.36102       52.04003 
1 1 1 4   -10 27 o 248.278 30.365  78.012    17.823  78.012    17.823  0.0000    0.0000  248.278 30.365  ?       ?       0.000000       30.36530 
1 1 1 4   -10 28 o 277.332 18.102  94.625    12.054  94.323    13.981  95.500    23.793  275.948 21.147  270.641 37.414  5.307220       42.97691 
1 1 1 4   -10 29 o 335.044 24.455  140.760   19.645  143.875   25.761  136.431   30.366  334.193 32.333  320.056 40.183  14.13748       51.57597 
1 1 1 4   -10 30 o 107.957 35.425  15.010    10.662  0.0000    0.0000  15.010    10.662  ?       ?       107.957 35.425  0.000000       35.42509 
1 1 1 4   -10 31 o 139.090 26.722  25.364    8.6471  23.866    10.867  27.951    14.277  132.309 33.878  141.101 40.053  -8.792068      52.45941 
1 1 1 4   -10 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -10 33 o 209.862 29.427  59.081    14.500  59.081    14.500  0.0000    0.0000  209.862 29.427  ?       ?       0.000000       29.42740 
1 1 1 4   -10 34 o 188.893 23.095  46.529    10.313  46.442    13.092  46.671    16.744  183.869 30.565  176.815 40.145  7.054321       50.45647 
1 1 1 4   -10 35 o 116.783 29.018  19.151    8.1451  23.896    9.5058  6.0411    15.799  129.692 30.817  91.726  39.470  37.96587       50.07611 
1 1 1 4   -9  0  o 282.760 24.904  98.608    16.827  98.608    16.827  0.0000    0.0000  282.760 24.904  ?       ?       0.000000       24.90421 
1 1 1 4   -9  1  o 63.597  16.575  5.0928    2.5703  6.6131    3.3801  3.0085    3.9578  72.430  19.071  57.148  21.346  15.28210       28.62457 
1 1 1 4   -9  2  o 765.261 38.537  730.408   70.968  606.854   100.337 854.096   100.392 680.432 61.751  817.907 51.096  -137.4745      80.15024 
1 1 1 4   -9  3  o 355.167 21.475  154.234   18.328  0.0000    0.0000  154.234   18.328  ?       ?       355.167 21.475  0.000000       21.47510 
1 1 1 4   -9  4  o 191.365 15.241  44.688    6.9831  0.0000    0.0000  44.688    6.9831  ?       ?       191.365 15.241  0.000000       15.24062 
1 1 1 4   -9  5  o 286.777 14.725  99.969    10.161  99.525    16.810  100.224   12.754  284.353 24.733  286.565 18.535  -2.211945      30.90734 
1 1 1 4   -9  6  o 289.032 12.100  101.325   8.4246  105.641   11.039  95.304    13.038  294.682 15.571  279.224 19.463  15.45813       24.92519 
1 1 1 4   -9  7  o 566.350 41.972  404.032   56.980  404.032   56.980  0.0000    0.0000  566.350 41.972  ?       ?       0.000000       41.97167 
1 1 1 4   -9  8  o 264.789 11.942  85.086    7.6144  95.657    10.703  74.255    10.834  280.241 15.885  246.393 18.345  33.84764       24.26715 
1 1 1 4   -9  9  o 166.342 13.305  33.753    5.2986  33.982    9.1181  33.636    6.5108  165.106 23.541  165.586 16.506  -0.4803772     28.75116 
1 1 1 4   -9  10 o 408.277 20.822  203.881   20.456  0.0000    0.0000  203.881   20.456  ?       ?       408.277 20.822  0.000000       20.82166 
1 1 1 4   -9  11 o 322.565 14.447  126.487   11.222  121.951   15.750  131.164   15.992  315.522 20.793  327.373 20.335  -11.85190      29.08301 
1 1 1 4   -9  12 o 180.663 14.151  39.822    6.1228  40.711    9.9554  39.281    7.7650  181.071 23.314  178.793 18.245  2.278595       29.60417 
1 1 1 4   -9  13 f 424.596 20.362  219.989   20.812  224.073   26.342  213.205   33.948  427.189 25.660  413.924 34.279  13.26425       42.81913 
1 1 1 4   -9  14 o 471.245 28.025  272.729   31.740  272.729   31.740  0.0000    0.0000  471.245 28.025  ?       ?       0.000000       28.02457 
1 1 1 4   -9  15 o 179.052 14.681  39.081    6.2905  48.933    8.6805  28.186    9.1285  200.039 18.172  149.939 26.169  50.09932       31.86002 
1 1 1 4   -9  16 o 648.281 28.942  513.575   45.183  524.568   72.139  506.478   57.959  649.099 46.339  641.098 37.612  8.001831       59.68233 
1 1 1 4   -9  17 o 229.605 18.140  64.261    9.9739  0.0000    0.0000  64.261    9.9739  ?       ?       229.605 18.140  0.000000       18.14028 
1 1 1 4   -9  18 o 268.395 15.948  87.494    10.287  88.942    12.569  84.554    17.906  270.222 19.395  261.990 28.783  8.231842       34.70729 
1 1 1 4   -9  19 o 625.730 29.068  478.138   43.792  490.543   69.249  469.872   56.531  628.469 45.958  617.745 38.090  10.72375       59.69104 
1 1 1 4   -9  20 o 359.422 31.325  159.031   26.911  159.031   26.911  0.0000    0.0000  359.422 31.325  ?       ?       0.000000       31.32544 
1 1 1 4   -9  21 o 529.223 26.309  342.266   33.508  361.032   52.110  329.036   43.754  539.222 40.321  516.342 35.312  22.87994       53.59746 
1 1 1 4   -9  22 o 325.584 17.807  128.983   13.944  118.972   22.865  134.911   17.595  310.123 30.952  332.315 22.055  -22.19159      38.00578 
1 1 1 4   -9  23 f 134.593 38.034  23.044    12.903  0.0000    0.0000  23.044    12.903  ?       ?       134.593 38.034  0.000000       38.03427 
1 1 1 4   -9  24 o 322.453 19.371  126.926   15.011  123.725   18.093  133.994   26.886  317.447 23.781  327.497 34.524  -10.05005      41.92162 
1 1 1 4   -9  25 o 679.272 27.975  568.760   45.778  548.705   63.651  590.250   65.888  659.991 40.137  684.669 40.035  -24.67780      56.69032 
1 1 1 4   -9  26 o 227.131 22.013  63.772    11.920  68.605    15.485  56.744    18.674  234.040 27.958  209.196 38.389  24.84424       47.49030 
1 1 1 4   -9  27 o 270.497 28.558  91.946    18.369  91.946    18.369  0.0000    0.0000  270.497 28.558  ?       ?       0.000000       28.55820 
1 1 1 4   -9  28 o 209.818 18.650  54.395    9.3489  46.388    10.986  75.420    17.801  192.063 24.231  242.921 31.063  -50.85776      39.39594 
1 1 1 4   -9  29 o 377.419 29.416  181.331   26.592  199.266   38.886  165.576   36.446  385.355 42.503  349.632 44.161  35.72263       61.29175 
1 1 1 4   -9  30 o 367.527 30.976  174.517   27.229  129.446   46.524  197.999   33.581  281.325 69.027  386.932 36.375  -105.6071      78.02476 
1 1 1 4   -9  31 o 112.851 23.095  16.547    6.0800  9.4434    7.6101  29.083    10.110  87.706  29.946  148.072 29.318  -60.36549      41.90847 
1 1 1 4   -9  32 o 205.608 22.822  54.094    11.138  61.915    14.128  41.254    18.104  217.459 27.527  166.903 44.226  50.55602       52.09320 
1 1 1 4   -9  33 o 108.093 47.012  7.9617    22.895  7.9617    22.895  0.0000    0.0000  108.093 47.012  ?       ?       0.000000       47.01171 
1 1 1 4   -9  34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -9  35 o 223.786 48.433  82.782    25.407  0.0000    0.0000  82.782    25.407  ?       ?       223.786 48.433  0.000000       48.43338 
1 1 1 4   -8  0  o 472.201 16.227  270.809   18.472  258.461   26.101  283.198   26.145  459.727 23.596  481.542 22.552  -21.81427      32.63970 
1 1 1 4   -8  1  o 450.183 18.718  246.592   20.300  215.065   28.633  278.454   28.784  418.126 28.535  476.970 25.085  -58.84360      37.99350 
1 1 1 4   -8  2  o 385.904 17.826  181.131   16.563  120.971   23.246  243.166   23.606  312.472 31.233  446.442 21.969  -133.9700      38.18535 
1 1 1 4   -8  3  o 210.938 12.527  54.042    6.3508  0.0000    0.0000  54.042    6.3508  ?       ?       210.938 12.527  0.000000       12.52721 
1 1 1 4   -8  4  o 101.533 8.2073  12.539    1.9947  16.075    2.8467  9.1293    2.7958  114.827 10.381  85.727  13.991  29.10016       17.42120 
1 1 1 4   -8  5  o 396.966 14.702  191.187   14.066  183.083   21.805  196.961   18.407  386.929 23.453  402.248 19.008  -15.31943      30.18851 
1 1 1 4   -8  6  o 320.362 20.125  125.264   15.487  125.264   15.487  0.0000    0.0000  320.362 20.125  ?       ?       0.000000       20.12527 
1 1 1 4   -8  7  o 96.830  12.927  11.553    2.9465  12.621    3.9536  10.219    4.4191  100.644 16.868  89.868  20.783  10.77510       26.76628 
1 1 1 4   -8  8  o 497.806 25.888  303.966   31.006  301.645   43.772  306.303   43.927  491.805 37.140  495.677 36.974  -3.872223      52.40659 
1 1 1 4   -8  9  o 145.501 15.124  25.958    5.2353  0.0000    0.0000  25.958    5.2353  ?       ?       145.501 15.124  0.000000       15.12427 
1 1 1 4   -8  10 o 201.812 13.115  49.571    6.3551  55.512    10.121  45.704    8.1654  212.530 19.959  193.068 17.715  19.46182       26.68709 
1 1 1 4   -8  11 o 622.431 25.019  475.679   37.519  467.223   45.260  494.254   67.082  614.301 30.614  623.061 44.897  -8.760071      54.34141 
1 1 1 4   -8  12 o 637.966 28.557  502.026   43.872  507.891   55.883  492.604   70.829  637.432 36.465  620.300 47.662  17.13257       60.01133 
1 1 1 4   -8  13 o 228.792 23.823  64.667    12.966  64.667    12.966  0.0000    0.0000  228.792 23.823  ?       ?       0.000000       23.82265 
1 1 1 4   -8  14 o 629.160 27.811  486.025   42.140  482.379   53.539  491.960   68.315  623.398 35.723  624.224 45.647  -0.8252563     57.96323 
1 1 1 4   -8  15 o 256.919 16.069  80.320    9.9170  84.124    15.370  77.606    12.980  261.589 24.627  251.711 21.568  9.878036       32.73626 
1 1 1 4   -8  16 o 280.007 27.450  96.476    18.318  0.0000    0.0000  96.476    18.318  ?       ?       280.007 27.450  0.000000       27.44979 
1 1 1 4   -8  17 o 668.411 25.878  544.220   41.681  533.355   73.281  549.416   50.677  655.102 46.639  670.176 31.409  -15.07349      56.22922 
1 1 1 4   -8  18 o 395.735 19.280  190.234   18.364  182.736   29.409  195.027   23.511  385.729 31.865  399.944 24.467  -14.21497      40.17471 
1 1 1 4   -8  19 o 435.890 22.997  231.330   24.115  223.949   27.604  255.119   49.556  428.194 26.837  452.265 46.026  -24.07123      53.27924 
1 1 1 4   -8  20 o 261.831 20.253  83.668    12.703  83.668    12.703  0.0000    0.0000  261.831 20.253  ?       ?       0.000000       20.25347 
1 1 1 4   -8  21 o 413.259 20.664  207.917   20.551  196.326   32.416  215.706   26.574  398.644 34.006  419.852 26.350  -21.20773      43.02001 
1 1 1 4   -8  22 f 183.584 18.673  41.322    8.1610  26.555    12.206  53.261    10.975  144.098 35.355  208.096 22.187  -63.99765      41.74053 
1 1 1 4   -8  23 o 152.613 36.320  29.891    13.187  0.0000    0.0000  29.891    13.187  ?       ?       152.613 36.320  0.000000       36.32006 
1 1 1 4   -8  24 o 619.317 32.854  474.491   48.946  481.532   67.170  466.520   71.470  617.208 45.396  605.006 49.360  12.20172       67.06102 
1 1 1 4   -8  25 o 187.205 18.849  43.098    8.4030  40.697    9.9767  48.959    15.588  180.948 23.384  195.951 34.193  -15.00278      41.42450 
1 1 1 4   -8  26 o 139.427 26.312  24.712    8.5321  24.712    8.5321  0.0000    0.0000  139.427 26.312  ?       ?       0.000000       26.31151 
1 1 1 4   -8  27 o 690.692 44.789  621.749   74.283  549.154   125.153 661.232   92.298  586.951 91.286  699.392 55.108  -112.4407      106.6303 
1 1 1 4   -8  28 o 44.407  20.969  -6.5088   5.8890  -10.8380  7.7460  -0.5792   9.0654  48.045  23.062  68.657  29.722  -20.61241      37.62021 
1 1 1 4   -8  29 o 438.699 44.763  260.840   46.746  0.0000    0.0000  260.840   46.746  ?       ?       438.699 44.763  0.000000       44.76348 
1 1 1 4   -8  30 f 260.175 21.566  84.812    13.424  72.873    17.178  103.543   21.516  236.595 30.804  281.665 32.220  -45.06978      44.57610 
1 1 1 4   -8  31 o 151.093 23.621  29.382    8.3344  31.866    10.472  25.090    13.765  155.223 29.011  133.928 39.722  21.29437       49.18839 
1 1 1 4   -8  32 o 69.983  28.441  3.3641    7.5229  3.3641    7.5229  0.0000    0.0000  69.983  28.441  ?       ?       0.000000       28.44102 
1 1 1 4   -8  33 o 107.544 28.218  15.788    7.4167  17.990    8.3133  7.1979    16.418  114.239 29.826  96.969  40.928  17.27066       50.64267 
1 1 1 4   -8  34 o 49.473  23.133  -5.6149   6.8674  -7.7497   7.6672  3.0462    15.444  50.116  23.742  88.094  38.457  -37.97830      45.19576 
1 1 1 4   -8  35 f 98.327  44.159  4.0959    21.829  7.4849    24.208  -10.6459  50.490  104.660 46.791  116.122 56.490  -11.46194      73.35196 
1 1 1 4   -7  0  o 209.913 9.5417  53.376    4.8229  53.065    7.5591  53.590    6.2633  208.749 15.101  210.080 12.404  -1.331314      19.54265 
1 1 1 4   -7  1  o 779.688 29.592  744.670   55.601  643.129   73.193  883.219   85.497  718.982 42.354  843.046 42.140  -124.0642      59.74677 
1 1 1 4   -7  2  o 384.834 23.240  180.850   21.491  0.0000    0.0000  180.850   21.491  ?       ?       384.834 23.240  0.000000       23.23975 
1 1 1 4   -7  3  o 441.343 20.550  237.096   21.836  254.905   35.646  226.400   27.626  454.839 32.680  430.004 26.743  24.83478       42.22746 
1 1 1 4   -7  4  o 484.345 19.727  285.280   23.018  295.172   41.624  280.923   27.627  488.716 35.520  479.793 23.927  8.923187       42.82732 
1 1 1 4   -7  5  o 263.219 23.350  84.971    14.685  84.971    14.685  0.0000    0.0000  263.219 23.350  ?       ?       0.000000       23.35000 
1 1 1 4   -7  6  o 735.328 31.069  663.767   55.030  875.630   78.003  453.828   77.648  841.083 38.516  597.210 54.453  243.8725       66.69806 
1 1 1 4   -7  7  o 270.272 13.543  88.666    8.8084  93.342    10.960  80.137    14.803  276.967 16.465  255.280 24.312  21.68730       29.36269 
1 1 1 4   -7  8  o 347.745 14.840  146.816   12.430  139.753   17.497  154.013   17.662  338.175 21.543  355.237 20.684  -17.06256      29.86523 
1 1 1 4   -7  9  o 90.101  13.126  10.038    2.7713  0.0000    0.0000  10.038    2.7713  ?       ?       90.101  13.126  0.000000       13.12579 
1 1 1 4   -7  10 o 677.245 27.478  563.930   44.834  563.795   63.324  564.065   63.487  670.857 39.270  670.958 39.366  -0.1010132     55.60411 
1 1 1 4   -7  11 o 317.037 14.067  122.149   10.740  120.440   15.046  123.925   15.337  313.742 19.967  318.245 20.063  -4.502991      28.30589 
1 1 1 4   -7  12 o 179.150 20.287  39.629    8.6200  39.629    8.6200  0.0000    0.0000  179.150 20.287  ?       ?       0.000000       20.28680 
1 1 1 4   -7  13 o 537.898 21.625  353.713   28.025  370.969   39.412  336.062   39.860  547.771 29.916  520.451 31.876  27.32019       43.71526 
1 1 1 4   -7  14 o 42.184  17.893  0.0711    3.1639  -1.1445   4.2531  1.5775    4.7345  45.524  20.019  55.753  22.598  -10.22898      30.18930 
1 1 1 4   -7  15 o 256.475 18.814  80.311    11.569  0.0000    0.0000  80.311    11.569  ?       ?       256.475 18.814  0.000000       18.81422 
1 1 1 4   -7  16 o 512.887 23.492  320.641   29.011  326.224   45.980  316.947   37.394  513.598 37.337  508.205 30.620  5.393066       48.28727 
1 1 1 4   -7  17 f 181.996 14.178  40.319    6.1803  41.871    7.4647  36.935    11.020  185.175 16.883  172.087 27.446  13.08775       32.22290 
1 1 1 4   -7  18 o 487.914 20.394  289.147   23.970  279.873   41.986  293.631   29.195  476.710 36.765  490.987 24.709  -14.27701      44.29644 
1 1 1 4   -7  19 o 65.450  26.213  2.5010    6.2880  2.5010    6.2880  0.0000    0.0000  65.450  26.213  ?       ?       0.000000       26.21253 
1 1 1 4   -7  20 o 358.220 17.439  155.849   15.037  163.100   19.690  145.703   23.291  365.768 22.405  344.598 28.244  21.16977       36.05119 
1 1 1 4   -7  21 o 270.191 16.543  88.793    10.739  82.156    17.200  93.033    13.748  257.973 28.069  276.003 20.785  -18.02963      34.92690 
1 1 1 4   -7  22 o 315.318 29.282  122.645   22.036  0.0000    0.0000  122.645   22.036  ?       ?       315.318 29.282  0.000000       29.28197 
1 1 1 4   -7  23 o 454.550 21.868  252.100   23.928  240.969   31.488  267.311   36.810  442.394 29.653  464.987 33.005  -22.59268      44.36923 
1 1 1 4   -7  24 o 325.757 21.849  129.925   17.084  128.202   23.719  131.782   24.627  321.322 30.958  325.589 31.733  -4.267151      44.33269 
1 1 1 4   -7  25 f 246.616 28.357  75.827    16.577  75.827    16.577  0.0000    0.0000  246.616 28.357  ?       ?       0.000000       28.35722 
1 1 1 4   -7  26 o 384.115 22.795  181.636   21.044  152.305   28.367  217.534   31.382  347.307 34.277  416.977 31.404  -69.66895      46.48827 
1 1 1 4   -7  27 o 401.280 22.702  198.847   21.903  193.669   26.575  209.815   38.679  393.643 28.149  402.802 40.316  -9.159210      49.17066 
1 1 1 4   -7  28 o 209.598 24.057  55.139    11.953  0.0000    0.0000  55.139    11.953  ?       ?       209.598 24.057  0.000000       24.05718 
1 1 1 4   -7  29 o 84.252  27.520  8.7250    6.4378  4.5564    7.8419  17.342    11.274  75.081  29.527  115.244 36.300  -40.16307      46.79205 
1 1 1 4   -7  30 o 258.191 21.679  83.619    13.388  78.767    17.361  90.738    21.031  246.516 29.773  262.176 34.028  -15.65982      45.21429 
1 1 1 4   -7  31 o 142.035 29.193  26.862    9.6758  26.862    9.6758  0.0000    0.0000  142.035 29.193  ?       ?       0.000000       29.19338 
1 1 1 4   -7  32 f 96.942  27.122  12.553    6.5956  16.910    8.0984  3.9705    11.367  111.579 29.586  82.125  34.319  29.45396       45.31141 
1 1 1 4   -7  33 o 127.545 26.186  21.850    7.7930  21.061    8.9106  24.415    16.072  123.393 30.168  127.793 43.521  -4.399986      52.95484 
1 1 1 4   -7  34 o 165.079 36.049  39.603    13.964  0.0000    0.0000  39.603    13.964  ?       ?       165.079 36.049  0.000000       36.04932 
1 1 1 4   -7  35 o 109.445 25.471  16.424    6.6033  15.274    7.6358  19.834    13.150  104.069 29.206  114.553 39.357  -10.48354      49.00988 
1 1 1 4   -6  0  o 483.998 25.384  286.099   29.557  214.284   37.503  403.835   48.019  415.559 37.794  572.498 34.908  -156.9385      51.44869 
1 1 1 4   -6  1  o 223.831 15.020  60.934    8.0694  0.0000    0.0000  60.934    8.0694  ?       ?       223.831 15.020  0.000000       15.01976 
1 1 1 4   -6  2  o 632.587 28.214  489.180   42.980  514.954   69.200  472.992   54.840  643.026 44.857  619.277 36.847  23.74805       58.05059 
1 1 1 4   -6  3  o 661.565 26.152  533.999   41.687  535.620   58.959  532.379   58.949  659.004 37.209  656.959 37.320  2.044495       52.70041 
1 1 1 4   -6  4  o 651.027 47.067  529.545   73.477  529.545   73.477  0.0000    0.0000  651.027 47.067  ?       ?       0.000000       47.06677 
1 1 1 4   -6  5  o 247.503 16.141  74.526    9.5920  74.526    9.5920  0.0000    0.0000  247.503 16.141  ?       ?       0.000000       16.14081 
1 1 1 4   -6  6  o 516.628 26.111  326.172   32.462  436.414   52.624  258.455   41.244  594.382 36.854  456.568 37.755  137.8146       52.75994 
1 1 1 4   -6  7  o 607.234 23.853  449.656   34.900  438.987   62.329  454.528   42.122  592.903 43.854  609.140 28.724  -16.23798      52.42373 
1 1 1 4   -6  8  o 505.130 29.140  313.323   35.386  0.0000    0.0000  313.323   35.386  ?       ?       505.130 29.140  0.000000       29.14030 
1 1 1 4   -6  9  o 643.502 28.457  508.228   44.100  510.627   70.803  506.707   56.369  636.461 46.397  639.076 36.689  -2.615845      59.15070 
1 1 1 4   -6  10 o 362.150 17.357  159.663   15.131  163.461   18.990  153.059   25.043  365.601 21.611  351.681 29.776  13.92020       36.79134 
1 1 1 4   -6  11 o 209.312 21.103  53.969    10.519  53.969    10.519  0.0000    0.0000  209.312 21.103  ?       ?       0.000000       21.10335 
1 1 1 4   -6  12 o 129.019 10.407  20.278    3.2140  24.921    6.0659  18.466    3.7896  141.981 18.108  122.749 12.985  19.23220       22.28227 
1 1 1 4   -6  13 o 270.944 12.933  89.178    8.4351  94.028    15.651  87.192    10.014  276.232 23.698  267.522 15.572  8.709625       28.35632 
1 1 1 4   -6  14 o 736.884 36.436  676.021   64.619  0.0000    0.0000  676.021   64.619  ?       ?       736.884 36.436  0.000000       36.43571 
1 1 1 4   -6  15 o 517.573 23.298  327.177   29.038  334.429   45.303  322.121   37.831  518.995 36.387  511.335 30.788  7.660919       47.66426 
1 1 1 4   -6  16 o 450.381 21.702  247.077   23.528  257.398   37.359  240.293   30.289  456.745 34.126  442.698 28.492  14.04691       44.45633 
1 1 1 4   -6  17 o 616.623 24.208  462.880   35.968  443.689   43.080  507.040   65.351  602.394 29.714  639.913 42.542  -37.51923      51.89196 
1 1 1 4   -6  18 o 968.893 70.555  1199.21   163.906 1199.21   163.906 0.0000    0.0000  968.893 70.555  ?       ?       0.000000       70.55460 
1 1 1 4   -6  19 o 197.046 15.754  47.295    7.4320  38.598    11.389  53.745    9.8081  175.993 27.721  209.658 19.605  -33.66486      33.95295 
1 1 1 4   -6  20 o 677.339 28.108  560.205   45.864  572.492   79.803  554.145   56.044  676.907 49.168  671.664 34.679  5.242920       60.16744 
1 1 1 4   -6  21 o 517.073 31.057  328.317   38.591  0.0000    0.0000  328.317   38.591  ?       ?       517.073 31.057  0.000000       31.05746 
1 1 1 4   -6  22 o 532.010 25.070  345.820   32.109  350.508   39.802  337.083   54.337  533.921 31.011  518.895 43.783  15.02661       53.65288 
1 1 1 4   -6  23 o 316.427 23.985  122.794   18.186  114.906   26.971  129.371   24.627  302.516 37.748  322.912 32.011  -20.39560      49.49351 
1 1 1 4   -6  24 o 712.096 56.556  656.570   96.431  656.570   96.431  0.0000    0.0000  712.096 56.556  ?       ?       0.000000       56.55590 
1 1 1 4   -6  25 o 89.570  27.687  9.8699    6.5918  2.5649    8.3449  21.992    10.750  73.063  29.856  130.631 33.822  -57.56754      45.11469 
1 1 1 4   -6  26 o 269.420 20.384  89.291    13.160  85.645    16.908  94.896    20.963  261.948 27.128  274.071 32.302  -12.12347      42.18174 
1 1 1 4   -6  27 o 100.076 35.871  11.153    11.002  0.0000    0.0000  11.153    11.002  ?       ?       100.076 35.871  0.000000       35.87088 
1 1 1 4   -6  28 o 107.582 25.436  14.968    6.5018  15.379    7.9793  14.157    11.216  108.723 29.607  107.402 36.359  1.321220       46.88884 
1 1 1 4   -6  29 o 131.244 23.664  22.090    7.2222  20.398    8.8953  25.364    12.371  124.294 29.991  137.002 36.677  -12.70811      47.37765 
1 1 1 4   -6  30 o 193.525 26.900  48.294    12.229  48.294    12.229  0.0000    0.0000  193.525 26.900  ?       ?       0.000000       26.89994 
1 1 1 4   -6  31 o 161.056 21.231  33.003    8.0543  32.564    9.9796  33.824    13.641  157.487 27.232  155.905 36.831  1.581573       45.80573 
1 1 1 4   -6  32 f 242.236 21.219  74.589    12.284  73.485    15.539  76.430    20.058  236.314 27.766  234.294 36.662  2.020782       45.99004 
1 1 1 4   -6  33 o 182.847 42.033  50.268    18.166  0.0000    0.0000  50.268    18.166  ?       ?       182.847 42.033  0.000000       42.03333 
1 1 1 4   -6  34 o 195.158 21.332  49.337    9.8874  56.619    11.987  33.838    17.488  207.081 24.448  144.738 45.154  62.34331       51.34800 
1 1 1 4   -6  35 o 82.752  24.525  9.2528    5.2487  12.295    5.7008  -7.6797   13.449  94.815  24.672  69.271  32.385  25.54390       40.71176 
1 1 1 4   -5  0  o 464.335 26.264  263.397   29.322  0.0000    0.0000  263.397   29.322  ?       ?       464.335 26.264  0.000000       26.26362 
1 1 1 4   -5  1  o 234.906 10.717  66.845    6.0616  60.845    11.875  68.960    7.0492  222.705 22.389  238.471 12.285  -15.76630      25.53839 
1 1 1 4   -5  2  o 242.555 10.060  71.231    5.8783  68.821    9.2318  72.874    7.6235  237.836 16.174  245.106 12.929  -7.270142      20.70649 
1 1 1 4   -5  3  o 195.261 11.339  46.253    5.3221  46.561    6.5177  45.637    9.2197  195.671 13.887  192.920 20.089  2.751175       24.42188 
1 1 1 4   -5  4  o 216.829 14.621  57.164    7.6091  57.164    7.6091  0.0000    0.0000  216.829 14.621  ?       ?       0.000000       14.62109 
1 1 1 4   -5  5  o 350.508 13.853  148.907   11.699  163.300   13.869  113.393   21.785  366.879 15.694  303.243 30.156  63.63666       33.99529 
1 1 1 4   -5  6  o 167.995 10.808  34.263    4.3603  34.445    7.6345  34.174    5.3120  167.415 19.238  167.538 13.240  -0.1232605     23.35412 
1 1 1 4   -5  7  o 362.223 21.734  160.024   18.919  0.0000    0.0000  160.024   18.919  ?       ?       362.223 21.734  0.000000       21.73400 
1 1 1 4   -5  8  o 390.052 16.352  184.738   15.364  181.575   21.687  187.926   21.769  385.501 23.413  392.273 23.088  -6.771667      32.88177 
1 1 1 4   -5  9  o 360.591 15.591  157.909   13.541  157.914   19.065  157.904   19.235  359.514 22.072  359.463 22.274  0.5087280E-01  31.35741 
1 1 1 4   -5  10 o 418.624 32.093  217.016   32.187  217.016   32.187  0.0000    0.0000  418.624 32.093  ?       ?       0.000000       32.09253 
1 1 1 4   -5  11 o 663.005 32.955  545.183   52.584  544.738   60.113  546.632   108.516 659.916 37.890  633.138 72.287  26.77777       81.61533 
1 1 1 4   -5  12 f 702.175 35.486  615.243   59.962  609.327   84.378  621.279   85.227  686.815 51.257  693.542 51.263  -6.726563      72.49255 
1 1 1 4   -5  13 o 453.158 18.694  250.449   20.408  253.378   24.307  243.450   37.568  454.855 22.202  440.905 35.595  13.94916       41.95187 
1 1 1 4   -5  14 o 195.724 16.304  46.833    7.6341  0.0000    0.0000  46.833    7.6341  ?       ?       195.724 16.304  0.000000       16.30383 
1 1 1 4   -5  15 f 469.480 21.456  268.859   24.255  278.415   38.839  262.750   31.056  474.043 34.166  462.431 27.948  11.61209       44.14048 
1 1 1 4   -5  16 o 327.987 14.910  130.542   11.775  136.889   20.946  127.609   14.238  334.100 26.177  323.843 18.285  10.25766       31.93124 
1 1 1 4   -5  17 o 569.625 41.987  401.932   57.335  401.932   57.335  0.0000    0.0000  569.625 41.987  ?       ?       0.000000       41.98717 
1 1 1 4   -5  18 f 358.888 21.925  156.857   18.906  157.836   25.842  155.730   27.731  358.621 30.126  355.695 32.657  2.926300       44.43040 
1 1 1 4   -5  19 o 777.252 33.925  739.950   63.506  721.806   80.454  769.939   103.437 763.973 43.804  783.796 55.012  -19.82281      70.32162 
1 1 1 4   -5  20 o 387.015 28.440  183.607   26.387  0.0000    0.0000  183.607   26.387  ?       ?       387.015 28.440  0.000000       28.43996 
1 1 1 4   -5  21 o 287.482 17.252  100.550   11.919  110.126   18.900  94.228    15.357  299.404 26.419  277.376 23.144  22.02835       35.12239 
1 1 1 4   -5  22 o 710.476 37.175  624.518   63.542  612.712   87.792  637.508   92.086  695.281 52.694  708.269 54.267  -12.98865      75.64080 
1 1 1 4   -5  23 o 528.370 41.258  349.456   52.213  349.456   52.213  0.0000    0.0000  528.370 41.258  ?       ?       0.000000       41.25837 
1 1 1 4   -5  24 o 575.615 27.933  407.633   38.702  385.071   56.811  427.172   52.869  552.395 42.936  584.853 37.643  -32.45837      57.10072 
1 1 1 4   -5  25 o 562.083 28.542  390.682   38.605  364.243   56.010  414.609   53.282  534.143 43.819  573.441 38.714  -39.29755      58.47095 
1 1 1 4   -5  26 o 488.214 39.319  304.398   45.953  0.0000    0.0000  304.398   45.953  ?       ?       488.214 39.319  0.000000       39.31926 
1 1 1 4   -5  27 o 128.427 22.656  20.895    6.7678  16.479    8.2760  29.807    11.759  112.762 29.913  151.041 33.157  -38.27862      44.65588 
1 1 1 4   -5  28 o 97.940  25.058  12.401    5.9485  13.935    7.2497  9.2389    10.407  103.604 28.224  93.532  34.675  10.07175       44.71010 
1 1 1 4   -5  29 o 355.087 34.274  164.602   29.017  164.602   29.017  0.0000    0.0000  355.087 34.274  ?       ?       0.000000       34.27378 
1 1 1 4   -5  30 o 192.436 20.579  46.576    9.4123  47.600    11.782  44.769    15.648  192.321 26.045  181.001 37.057  11.31924       45.29401 
1 1 1 4   -5  31 o 119.626 22.256  18.539    6.1913  21.042    7.5473  13.389    10.826  126.419 25.607  102.405 35.684  24.01379       43.92161 
1 1 1 4   -5  32 o 186.343 33.726  47.963    14.614  0.0000    0.0000  47.963    14.614  ?       ?       186.343 33.726  0.000000       33.72628 
1 1 1 4   -5  33 o 82.020  23.532  8.9200    4.9024  9.6640    5.6894  6.7746    9.6606  85.203  25.601  82.613  32.685  2.589523       41.51764 
1 1 1 4   -5  34 o 73.689  23.830  7.0411    4.8339  4.6762    5.6186  13.778    9.4833  66.655  25.316  99.296  33.434  -32.64117      41.93671 
1 1 1 4   -5  35 o 137.501 25.035  25.594    8.0045  25.594    8.0045  0.0000    0.0000  137.501 25.035  ?       ?       0.000000       25.03485 
1 1 1 4   -4  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -4  10 o 345.115 20.424  145.419   16.941  145.419   16.941  0.0000    0.0000  345.115 20.424  ?       ?       0.000000       20.42357 
1 1 1 4   -4  11 o 578.938 26.501  411.842   36.942  449.773   59.331  387.826   47.210  597.664 41.374  558.011 35.223  39.65289       54.33715 
1 1 1 4   -4  12 o 416.257 22.703  212.443   22.729  232.207   31.811  191.830   32.487  432.555 30.661  391.411 34.740  41.14389       46.33505 
1 1 1 4   -4  13 o 331.566 28.316  136.278   22.450  0.0000    0.0000  136.278   22.450  ?       ?       331.566 28.316  0.000000       28.31620 
1 1 1 4   -4  14 o 167.090 14.599  34.116    5.8302  32.193    7.9974  36.298    8.5175  161.188 21.054  171.316 21.035  -10.12819      29.76103 
1 1 1 4   -4  15 o 443.598 23.283  240.518   24.847  235.241   34.466  246.227   35.854  435.982 32.990  445.914 33.551  -9.932159      47.05296 
1 1 1 4   -4  16 o 472.589 36.128  276.126   40.907  276.126   40.907  0.0000    0.0000  472.589 36.128  ?       ?       0.000000       36.12785 
1 1 1 4   -4  17 o 522.214 25.214  332.406   31.694  338.394   50.162  328.427   40.891  523.117 40.022  517.317 32.912  5.800415       51.81667 
1 1 1 4   -4  18 o 360.060 16.124  157.245   13.980  158.975   24.202  156.378   17.127  360.320 28.042  358.623 19.859  1.696991       34.36207 
1 1 1 4   -4  19 o 621.899 47.333  481.243   70.533  0.0000    0.0000  481.243   70.533  ?       ?       621.899 47.333  0.000000       47.33327 
1 1 1 4   -4  20 o 526.280 32.145  340.018   40.647  329.653   66.114  346.316   51.538  510.295 54.509  528.519 40.704  -18.22345      68.02967 
1 1 1 4   -4  21 o 749.308 37.791  693.721   68.143  683.568   94.351  704.792   98.522  735.387 53.510  745.760 55.110  -10.37317      76.81432 
1 1 1 4   -4  22 o 248.908 16.496  75.449    9.8567  81.471    15.341  71.215    12.863  257.290 25.013  240.884 22.374  16.40581       33.55958 
1 1 1 4   -4  23 o 121.036 29.032  18.674    8.3742  18.674    8.3742  0.0000    0.0000  121.036 29.032  ?       ?       0.000000       29.03205 
1 1 1 4   -4  24 f 662.567 34.302  545.351   54.682  508.636   74.552  588.104   80.449  630.356 49.383  677.954 49.493  -47.59839      69.91559 
1 1 1 4   -4  25 o 114.128 24.135  16.566    6.4420  24.881    8.1726  2.9230    10.469  140.319 25.044  80.891  33.290  59.42832       41.65799 
1 1 1 4   -4  26 o 331.296 29.226  137.461   23.136  136.835   39.182  137.797   28.667  318.240 52.851  328.310 36.801  -10.06992      64.40080 
1 1 1 4   -4  27 o 304.133 22.214  114.620   16.198  108.692   20.859  123.627   25.710  293.075 29.899  310.241 34.933  -17.16586      45.98089 
1 1 1 4   -4  28 o 147.351 20.227  27.255    7.0058  22.503    8.5714  36.819    12.160  131.511 27.864  167.965 31.133  -36.45407      41.78094 
1 1 1 4   -4  29 o 153.657 25.497  30.393    9.1271  30.393    9.1271  0.0000    0.0000  153.657 25.497  ?       ?       0.000000       25.49689 
1 1 1 4   -4  30 o 170.673 19.125  36.571    7.7449  38.370    9.5454  33.106    13.250  173.270 23.418  155.265 36.043  18.00522       42.98212 
1 1 1 4   -4  31 o 219.061 31.736  64.273    16.296  0.0000    0.0000  64.273    16.296  ?       ?       219.061 31.736  0.000000       31.73595 
1 1 1 4   -4  32 o 111.744 21.137  16.277    5.4935  15.813    6.5091  17.425    10.241  108.646 25.291  111.661 34.509  -3.014687      42.78476 
1 1 1 4   -4  33 o 55.672  21.782  2.6596    4.2487  2.8495    4.9075  2.0913    8.4898  58.843  23.291  69.295  29.348  -10.45252      37.46672 
1 1 1 4   -4  34 o 142.302 24.106  27.092    7.9863  27.092    7.9863  0.0000    0.0000  142.302 24.106  ?       ?       0.000000       24.10584 
1 1 1 4   -3  0  o 123.669 7.2569  18.538    2.1572  18.555    3.4427  18.526    2.7679  123.323 11.703  123.463 9.3556  -0.1403503     14.98320 
1 1 1 4   -3  1  o 517.822 22.975  326.483   28.651  322.036   36.424  333.700   46.400  512.839 29.544  519.949 37.210  -7.109741      47.51203 
1 1 1 4   -3  2  o 331.805 26.556  134.924   21.096  134.924   21.096  0.0000    0.0000  331.805 26.556  ?       ?       0.000000       26.55649 
1 1 1 4   -3  3  o 152.968 9.7156  28.393    3.5694  32.835    6.4121  26.399    4.2967  163.833 16.433  147.241 12.197  16.59215       20.46460 
1 1 1 4   -3  4  o 378.983 17.561  174.428   16.024  177.619   20.147  168.935   26.436  381.800 21.950  370.851 29.776  10.94897       36.99240 
1 1 1 4   -3  5  o 167.360 12.795  34.078    5.1308  0.0000    0.0000  34.078    5.1308  ?       ?       167.360 12.795  0.000000       12.79549 
1 1 1 4   -3  6  o 148.957 12.794  27.037    4.5564  25.782    6.4276  28.304    6.4600  144.610 18.860  151.763 17.980  -7.153259      26.05707 
1 1 1 4   -3  7  o 226.434 12.404  62.207    6.7548  67.120    11.656  59.724    8.2884  234.198 20.833  221.519 15.598  12.67896       26.02504 
1 1 1 4   -3  8  o 250.772 15.696  76.485    9.4553  73.998    13.334  79.000    13.410  245.621 22.744  253.964 22.091  -8.342606      31.70667 
1 1 1 4   -3  9  o 781.459 56.781  780.083   106.394 780.083   106.394 0.0000    0.0000  781.459 56.781  ?       ?       0.000000       56.78083 
1 1 1 4   -3  10 o 715.458 35.862  634.606   61.747  641.604   87.070  627.526   87.579  709.886 51.147  701.346 52.095  8.540771       73.00637 
1 1 1 4   -3  11 o 794.740 59.635  827.682   113.587 840.349   159.763 814.734   161.524 767.166 87.842  751.377 90.888  15.78876       126.3992 
1 1 1 4   -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -3  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -3  14 f 66.490  17.250  5.5711    2.7924  6.6233    3.7962  4.3307    4.1218  72.807  20.649  63.097  22.016  9.710636       30.18465 
1 1 1 4   -3  15 o 236.512 21.823  68.650    12.321  68.650    12.321  0.0000    0.0000  236.512 21.823  ?       ?       0.000000       21.82319 
1 1 1 4   -3  16 f 287.275 16.585  100.325   11.454  95.165    12.348  132.145   30.661  279.532 18.399  325.059 39.906  -45.52725      43.94321 
1 1 1 4   -3  17 o 268.792 17.864  87.913    11.526  85.713    15.403  90.712    17.376  264.472 24.399  271.725 26.837  -7.253815      36.27065 
1 1 1 4   -3  18 o 442.047 28.349  238.856   30.095  232.062   48.364  243.148   38.445  430.948 47.260  444.306 36.153  -13.35800      59.50220 
1 1 1 4   -3  19 o 435.848 29.353  232.630   30.706  234.449   52.064  231.660   38.024  431.499 50.960  433.204 36.702  -1.704529      62.80058 
1 1 1 4   -3  20 o 276.375 18.708  93.055    12.409  89.410    16.363  97.988    19.038  269.826 25.418  282.022 28.346  -12.19617      38.07305 
1 1 1 4   -3  21 o 203.693 17.288  50.669    8.4214  51.542    10.902  49.376    13.260  204.659 22.432  199.110 28.388  5.549377       36.18157 
1 1 1 4   -3  22 o 148.714 22.199  27.497    7.7265  27.497    7.7265  0.0000    0.0000  148.714 22.199  ?       ?       0.000000       22.19919 
1 1 1 4   -3  23 o 501.097 28.080  308.747   33.834  292.337   45.310  329.431   50.869  483.401 39.160  512.253 41.487  -28.85229      57.04987 
1 1 1 4   -3  24 o 245.426 25.377  74.578    14.820  77.998    15.508  38.601    50.297  250.899 25.978  191.794 74.971  59.10515       79.34405 
1 1 1 4   -3  25 o 237.787 33.695  71.839    18.802  0.0000    0.0000  71.839    18.802  ?       ?       237.787 33.695  0.000000       33.69471 
1 1 1 4   -3  26 o 136.704 19.073  23.287    6.1235  21.209    7.2576  28.422    11.408  129.175 24.160  147.790 32.827  -18.61444      40.75939 
1 1 1 4   -3  27 o 338.971 23.879  143.011   19.417  151.906   25.375  130.445   30.159  346.084 30.688  314.923 40.612  31.16119       50.90258 
1 1 1 4   -3  28 o 99.018  24.401  12.711    5.7951  12.711    5.7951  0.0000    0.0000  99.018  24.401  ?       ?       0.000000       24.40146 
1 1 1 4   -3  29 o 213.101 19.596  56.695    9.9690  59.331    12.560  52.206    16.388  216.083 24.509  197.170 35.743  18.91246       43.33885 
1 1 1 4   -3  30 o 123.322 20.114  19.405    5.7822  20.493    7.0814  17.227    10.016  125.421 24.264  112.968 33.974  12.45266       41.74904 
1 1 1 4   -3  31 o 68.345  28.006  2.9169    7.3686  21.291    16.721  -1.5109   8.2085  123.635 44.234  62.296  27.584  61.33851       52.12954 
1 1 1 4   -3  32 o 179.706 20.262  41.301    8.6376  48.124    11.082  30.741    13.787  191.789 24.493  144.580 38.724  47.20953       45.81958 
1 1 1 4   -3  33 o 88.155  23.680  10.436    5.1461  10.436    5.1461  0.0000    0.0000  88.155  23.680  ?       ?       0.000000       23.67955 
1 1 1 4   -3  34 o 257.840 19.494  85.278    12.045  88.513    15.980  81.022    18.328  256.870 26.132  239.379 32.557  17.49165       41.74762 
1 1 1 4   -2  0  o 489.991 19.169  291.621   22.633  301.835   32.018  281.421   31.996  497.067 26.780  479.703 27.746  17.36423       38.56188 
1 1 1 4   -2  1  o 510.720 24.382  317.960   29.976  317.960   29.976  0.0000    0.0000  510.720 24.382  ?       ?       0.000000       24.38220 
1 1 1 4   -2  2  o 644.994 27.561  507.963   42.819  685.274   76.212  426.176   51.761  743.716 42.625  588.066 36.640  155.6491       56.20805 
1 1 1 4   -2  3  o 629.937 24.822  483.522   37.676  480.002   45.487  491.212   67.244  626.245 30.174  628.489 44.608  -2.243408      53.85465 
1 1 1 4   -2  4  o 45.827  15.272  2.3959    1.9794  0.0000    0.0000  2.3959    1.9794  ?       ?       45.827  15.272  0.000000       15.27221 
1 1 1 4   -2  5  o 537.875 27.349  353.464   35.398  354.051   50.053  352.877   50.069  535.037 39.017  534.118 39.099  0.9191284      55.23672 
1 1 1 4   -2  6  o 81.313  12.085  8.1699    2.3004  7.7710    3.2395  8.5757    3.2671  78.545  17.529  82.638  16.945  -4.092834      24.38005 
1 1 1 4   -2  7  o 481.129 24.904  282.547   28.829  289.092   40.752  275.991   40.789  484.083 35.108  472.665 36.016  11.41846       50.29646 
1 1 1 4   -2  8  o 616.970 44.689  475.458   66.113  475.458   66.113  0.0000    0.0000  616.970 44.689  ?       ?       0.000000       44.68870 
1 1 1 4   -2  9  o 292.270 17.227  103.984   12.102  106.690   17.001  101.205   17.230  294.902 24.088  286.966 25.123  7.935974       34.80561 
1 1 1 4   -2  10 o 563.526 28.673  390.467   38.881  396.410   54.680  384.389   55.298  562.754 40.518  553.541 41.686  9.212280       58.13226 
1 1 1 4   -2  11 o 408.373 31.782  207.258   31.088  0.0000    0.0000  207.258   31.088  ?       ?       408.373 31.782  0.000000       31.78193 
1 1 1 4   -2  12 o 537.758 27.918  356.882   36.121  382.014   50.532  330.623   51.653  551.256 38.206  510.374 42.300  40.88193       56.99971 
1 1 1 4   -2  13 o 338.475 22.929  140.684   18.626  138.480   31.678  141.849   23.027  329.944 40.624  338.346 28.453  -8.401123      49.59772 
1 1 1 4   -2  14 o 230.604 19.546  65.159    10.780  65.508    12.268  63.974    22.581  230.714 22.302  222.344 43.625  8.370041       48.99559 
1 1 1 4   -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -2  16 o 598.995 36.998  442.386   53.243  457.224   88.608  434.000   66.609  597.827 62.306  589.424 47.203  8.403320       78.16700 
1 1 1 4   -2  17 o 156.579 15.221  29.949    5.6813  26.176    7.3924  35.392    8.8797  145.304 21.740  169.338 22.259  -24.03427      31.11402 
1 1 1 4   -2  18 o 772.011 58.408  749.823   108.053 0.0000    0.0000  749.823   108.053 ?       ?       772.011 58.408  0.000000       58.40757 
1 1 1 4   -2  19 o 550.136 29.110  370.088   38.526  368.529   52.730  371.873   56.424  545.785 40.302  547.342 43.046  -1.557068      58.96797 
1 1 1 4   -2  20 o 571.758 29.575  400.470   40.685  380.327   55.576  423.730   59.721  553.078 41.934  583.644 42.679  -30.56635      59.83294 
1 1 1 4   -2  21 o 288.433 23.932  102.004   16.515  102.004   16.515  0.0000    0.0000  288.433 23.932  ?       ?       0.000000       23.93209 
1 1 1 4   -2  22 o 549.721 30.783  372.035   40.691  364.664   55.096  380.880   60.355  539.444 42.652  549.811 45.887  -10.36713      62.64856 
1 1 1 4   -2  23 f 395.615 22.802  191.588   21.686  180.078   28.723  206.847   33.071  381.095 31.500  407.787 33.898  -26.69269      46.27457 
1 1 1 4   -2  24 f 140.136 28.842  25.059    9.4324  0.0000    0.0000  25.059    9.4324  ?       ?       140.136 28.842  0.000000       28.84218 
1 1 1 4   -2  25 o 77.614  20.880  7.6254    3.9975  8.8754    4.5322  3.2459    8.4833  83.597  22.117  74.876  30.285  8.720985       37.50130 
1 1 1 4   -2  26 o 229.957 20.000  65.319    10.993  82.335    14.031  38.269    17.691  257.553 22.801  168.710 43.240  88.84331       48.88292 
1 1 1 4   -2  27 o 290.023 26.892  106.003   18.615  106.003   18.615  0.0000    0.0000  290.023 26.892  ?       ?       0.000000       26.89189 
1 1 1 4   -2  28 o 556.255 36.761  405.871   49.091  418.969   67.039  390.727   72.085  544.924 51.572  515.076 59.034  29.84729       78.38802 
1 1 1 4   -2  29 o 238.113 20.820  71.078    11.849  80.700    15.264  56.492    18.794  251.591 25.482  202.374 39.885  49.21611       47.32965 
1 1 1 4   -2  30 f 81.095  29.947  7.2390    7.7482  0.0000    0.0000  7.2390    7.7482  ?       ?       81.095  29.947  0.000000       29.94664 
1 1 1 4   -2  31 o 81.483  20.229  8.6751    3.9609  11.315    4.6007  1.1135    7.7858  92.980  20.994  65.592  27.954  27.38865       34.95969 
1 1 1 4   -2  32 o 151.091 18.647  29.102    6.6578  35.399    8.3039  17.769    11.140  165.599 21.260  111.890 36.175  53.70892       41.96011 
1 1 1 4   -2  33 f 95.592  22.708  12.266    5.1625  12.266    5.1625  0.0000    0.0000  95.592  22.708  ?       ?       0.000000       22.70809 
1 1 1 4   -2  34 o 54.385  19.890  3.2176    3.4046  2.2974    3.8393  6.6048    7.3660  52.417  20.646  76.315  28.986  -23.89817      35.58716 
1 1 1 4   -1  0  o 516.257 24.563  324.931   30.527  324.931   30.527  0.0000    0.0000  516.257 24.563  ?       ?       0.000000       24.56346 
1 1 1 4   -1  1  o 562.839 18.663  384.527   25.324  470.675   35.861  298.833   35.767  621.698 23.938  493.791 30.146  127.9064       38.49421 
1 1 1 4   -1  2  o 624.228 24.863  474.834   37.395  484.926   52.888  464.744   52.880  627.956 35.024  614.456 35.802  13.50012       50.08493 
1 1 1 4   -1  3  o 465.713 34.363  267.153   38.364  0.0000    0.0000  267.153   38.364  ?       ?       465.713 34.363  0.000000       34.36291 
1 1 1 4   -1  4  f 857.620 61.435  934.923   126.358 0.0000    0.0000  934.923   126.358 ?       ?       857.620 61.435  0.000000       61.43493 
1 1 1 4   -1  5  o 136.492 12.254  22.712    3.9951  23.108    5.6452  22.315    5.6547  136.997 17.465  134.529 17.851  2.467377       24.97345 
1 1 1 4   -1  6  o 775.359 38.272  741.192   71.421  759.837   101.003 722.546   101.006 777.038 54.180  756.789 55.672  20.24854       77.68457 
1 1 1 4   -1  7  o 417.521 31.703  214.555   31.717  214.555   31.717  0.0000    0.0000  417.521 31.703  ?       ?       0.000000       31.70273 
1 1 1 4   -1  8  o 667.013 33.262  547.452   53.393  543.231   75.457  551.684   75.563  657.832 47.839  663.124 47.514  -5.292542      67.42491 
1 1 1 4   -1  9  o 212.233 14.411  54.818    7.3403  58.306    10.279  51.189    10.486  218.163 19.729  203.980 21.621  14.18289       29.26960 
1 1 1 4   -1  10 o 490.395 36.555  299.764   42.967  0.0000    0.0000  299.764   42.967  ?       ?       490.395 36.555  0.000000       36.55502 
1 1 1 4   -1  11 o 693.445 35.482  599.608   59.205  658.925   83.149  538.607   84.321  717.450 48.286  643.092 54.833  74.35754       73.06274 
1 1 1 4   -1  12 o 668.468 34.203  556.972   55.014  627.812   77.022  483.189   78.606  701.256 45.744  608.299 54.088  92.95636       70.83855 
1 1 1 4   -1  13 o 564.730 29.248  393.803   39.740  401.320   55.207  385.719   57.251  564.209 40.805  551.592 43.340  12.61658       59.52637 
1 1 1 4   -1  14 o 546.684 39.542  373.612   51.836  373.612   51.836  0.0000    0.0000  546.684 39.542  ?       ?       0.000000       39.54182 
1 1 1 4   -1  15 o 456.455 24.755  254.567   27.178  243.434   37.182  267.339   39.825  443.666 34.996  464.820 35.764  -21.15414      50.03794 
1 1 1 4   -1  16 o 204.562 15.537  50.950    7.6158  50.794    9.9486  51.171    11.837  203.595 20.520  203.706 24.564  -0.1100769     32.00675 
1 1 1 4   -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   -1  18 o 750.960 77.820  732.711   139.045 732.711   139.045 0.0000    0.0000  750.960 77.820  ?       ?       0.000000       77.82024 
1 1 1 4   -1  19 o 579.644 31.478  411.853   43.886  408.324   59.957  415.926   64.410  573.151 43.658  577.342 46.606  -4.190857      63.86048 
1 1 1 4   -1  20 o 727.723 52.784  668.334   92.106  668.334   92.106  0.0000    0.0000  727.723 52.784  ?       ?       0.000000       52.78412 
1 1 1 4   -1  21 o 456.525 28.795  255.962   31.575  255.706   39.013  256.450   53.763  454.171 35.871  449.207 50.445  4.963287       61.89875 
1 1 1 4   -1  22 o 414.823 24.086  210.663   24.018  200.533   32.081  223.584   36.229  402.115 33.345  423.928 35.731  -21.81250      48.87324 
1 1 1 4   -1  23 o 229.719 27.714  65.679    15.060  0.0000    0.0000  65.679    15.060  ?       ?       229.719 27.714  0.000000       27.71376 
1 1 1 4   -1  24 o 118.985 15.889  17.509    4.4504  16.562    5.4202  19.469    7.7963  114.826 20.294  123.443 26.920  -8.616814      33.71306 
1 1 1 4   -1  25 o 230.321 19.328  65.316    10.648  80.008    13.900  44.445    16.567  254.134 22.900  184.060 38.520  70.07372       44.81340 
1 1 1 4   -1  26 o 224.086 25.433  63.040    13.516  63.040    13.516  0.0000    0.0000  224.086 25.433  ?       ?       0.000000       25.43348 
1 1 1 4   -1  27 o 228.879 19.853  65.042    10.862  68.920    14.085  59.350    17.062  233.663 25.374  212.818 34.379  20.84500       42.72927 
1 1 1 4   -1  28 o 185.737 17.719  42.856    7.8494  46.392    10.110  37.490    12.454  191.812 22.244  168.469 31.787  23.34286       38.79689 
1 1 1 4   -1  29 o 126.795 30.391  21.549    9.1818  0.0000    0.0000  21.549    9.1818  ?       ?       126.795 30.391  0.000000       30.39096 
1 1 1 4   -1  30 o 103.405 17.906  13.639    4.3082  14.406    5.0634  11.629    8.1999  105.527 20.614  94.644  31.067  10.88364       37.28406 
1 1 1 4   -1  31 o 163.080 16.844  33.445    6.5365  34.808    8.2154  31.092    10.790  164.565 21.168  150.572 30.724  13.99338       37.31042 
1 1 1 4   -1  32 f 127.288 21.364  21.160    6.3329  21.160    6.3329  0.0000    0.0000  127.288 21.364  ?       ?       0.000000       21.36409 
1 1 1 4   -1  33 o 117.038 19.246  17.815    5.2493  19.821    6.2362  12.938    9.7230  122.382 21.911  96.930  33.815  25.45211       40.29346 
1 1 1 4   0   0  o 1269.06 73.514  2084.87   224.271 2108.10   274.682 2038.41   388.426 1253.47 91.397  1155.34 142.258 98.13184       169.0873 
1 1 1 4   0   1  o 310.182 13.628  116.641   10.180  142.988   18.929  105.919   12.075  342.244 23.043  295.183 17.017  47.06052       28.64540 
1 1 1 4   0   2  o 211.886 9.3502  54.361    4.7712  51.465    9.4482  55.352    5.5279  205.096 19.309  213.709 10.749  -8.613129      22.09873 
1 1 1 4   0   3  o 432.072 31.975  229.513   33.118  0.0000    0.0000  229.513   33.118  ?       ?       432.072 31.975  0.000000       31.97548 
1 1 1 4   0   4  o 288.506 14.282  100.984   9.9170  100.584   12.329  101.718   16.692  287.526 17.849  288.206 24.213  -0.6802368     30.08073 
1 1 1 4   0   5  o 216.842 14.248  57.151    7.4175  57.453    10.483  56.849    10.497  216.658 20.276  215.486 20.421  1.172302       28.77783 
1 1 1 4   0   6  o 453.871 33.829  253.786   36.802  253.786   36.802  0.0000    0.0000  453.871 33.829  ?       ?       0.000000       33.82944 
1 1 1 4   0   7  o 482.181 24.890  283.896   28.877  281.760   40.804  286.040   40.873  477.512 35.652  481.212 35.430  -3.700104      50.26280 
1 1 1 4   0   8  o 302.824 17.517  111.608   12.752  106.363   17.982  116.914   18.087  294.222 25.570  308.792 24.461  -14.57025      35.38554 
1 1 1 4   0   9  o 185.983 28.322  43.294    12.316  0.0000    0.0000  43.294    12.316  ?       ?       185.983 28.322  0.000000       28.32216 
1 1 1 4   0   10 o 198.215 16.957  48.070    8.0368  56.600    13.514  43.402    9.9968  213.251 26.842  187.261 22.567  25.98961       35.06775 
1 1 1 4   0   11 o 221.368 15.140  59.764    8.0426  63.131    10.843  55.645    11.991  226.706 20.016  211.930 23.850  14.77577       31.13665 
1 1 1 4   0   12 o 278.024 16.850  94.306    11.257  91.146    15.124  98.232    16.857  272.003 23.253  282.015 25.018  -10.01202      34.15552 
1 1 1 4   0   13 o 278.975 23.373  95.719    15.597  95.719    15.597  0.0000    0.0000  278.975 23.373  ?       ?       0.000000       23.37273 
1 1 1 4   0   14 o 133.249 13.599  21.724    4.3136  22.831    5.4328  19.834    7.0955  136.162 16.889  125.455 24.305  10.70656       29.59630 
1 1 1 4   0   15 o 432.616 23.898  228.363   24.863  226.257   33.728  230.870   36.797  428.584 32.847  432.215 35.579  -3.631256      48.42276 
1 1 1 4   0   16 o 474.347 37.400  277.545   42.484  0.0000    0.0000  277.545   42.484  ?       ?       474.347 37.400  0.000000       37.40000 
1 1 1 4   0   17 o 232.311 15.918  65.626    8.8735  65.743    11.484  65.453    13.979  231.930 20.728  230.679 25.527  1.251556       32.88271 
1 1 1 4   0   18 o 91.010  15.445  10.303    3.2724  10.892    4.0392  9.1783    5.5824  93.166  18.610  86.133  25.231  7.033409       31.35133 
1 1 1 4   0   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   0   20 o 366.047 23.640  163.786   20.780  156.695   31.393  169.315   27.722  354.734 37.210  370.495 31.285  -15.76083      48.61425 
1 1 1 4   0   21 o 670.988 33.771  555.475   54.531  524.617   75.232  589.636   79.155  644.578 48.705  683.808 48.257  -39.23022      68.56329 
1 1 1 4   0   22 o 458.236 37.498  262.197   41.122  0.0000    0.0000  262.197   41.122  ?       ?       458.236 37.498  0.000000       37.49845 
1 1 1 4   0   23 o 182.215 16.019  40.636    6.9752  39.123    8.9329  43.001    11.165  177.830 21.226  185.593 25.599  -7.762741      33.25425 
1 1 1 4   0   24 f 318.424 21.668  124.729   16.558  128.697   22.523  120.063   24.426  321.000 29.389  308.488 33.325  12.51239       44.43256 
1 1 1 4   0   25 o 360.240 32.608  164.188   28.052  164.188   28.052  0.0000    0.0000  360.240 32.608  ?       ?       0.000000       32.60761 
1 1 1 4   0   26 o 368.218 24.335  168.948   21.512  192.742   29.598  142.306   31.319  389.230 31.774  329.014 40.267  60.21603       51.29314 
1 1 1 4   0   27 o 126.529 15.785  19.899    4.7172  20.389    5.9066  19.036    7.8381  127.067 19.908  120.665 27.518  6.401825       33.96399 
1 1 1 4   0   28 f 120.878 28.045  19.283    8.0256  0.0000    0.0000  19.283    8.0256  ?       ?       120.878 28.045  0.000000       28.04473 
1 1 1 4   0   29 o 26.913  12.767  -2.6869   2.2312  -3.0518   2.4438  -0.8588   5.4697  27.910  13.274  52.062  22.803  -24.15215      26.38574 
1 1 1 4   0   30 o 92.799  18.280  11.087    3.9497  10.606    4.8201  12.068    6.8907  89.799  22.328  95.116  28.077  -5.317146      35.87271 
1 1 1 4   0   31 o 156.384 20.591  31.451    7.5853  31.451    7.5853  0.0000    0.0000  156.384 20.591  ?       ?       0.000000       20.59071 
1 1 1 4   0   32 o 225.291 18.800  64.619    10.132  75.593    13.760  51.620    14.976  239.951 24.078  190.747 33.755  49.20409       41.46256 
1 1 1 4   0   33 o 246.029 19.120  77.481    11.268  80.950    15.766  73.859    16.110  244.705 27.142  231.495 29.494  13.21011       40.08223 
1 1 1 4   1   0  o 461.896 20.375  259.413   22.665  299.465   28.809  194.345   36.719  495.641 24.148  395.593 38.951  100.0482       45.82942 
1 1 1 4   1   1  o 631.436 24.103  485.590   36.676  499.746   51.848  471.414   51.886  637.888 33.788  619.152 34.852  18.73651       48.54168 
1 1 1 4   1   2  o 608.070 28.707  452.047   42.023  0.0000    0.0000  452.047   42.023  ?       ?       608.070 28.707  0.000000       28.70667 
1 1 1 4   1   3  f 672.093 33.023  554.210   53.418  563.205   75.471  545.180   75.619  672.136 46.802  660.831 47.719  11.30463       66.83966 
1 1 1 4   1   4  o 129.048 10.914  20.277    3.3685  21.335    4.7272  19.185    4.8011  131.896 15.118  124.804 16.325  7.092804       22.25053 
1 1 1 4   1   5  o 595.468 42.599  440.142   60.836  440.142   60.836  0.0000    0.0000  595.468 42.599  ?       ?       0.000000       42.59914 
1 1 1 4   1   6  o 249.539 15.249  75.688    9.1428  78.498    12.913  72.864    12.947  253.333 21.311  243.860 22.235  9.472534       30.79858 
1 1 1 4   1   7  o 289.696 16.877  102.085   11.753  105.702   16.606  98.455    16.636  293.749 23.614  283.259 24.569  10.48938       34.07764 
1 1 1 4   1   8  o 347.935 19.300  147.515   16.148  152.870   22.778  142.105   22.896  352.669 26.957  339.667 28.174  13.00156       38.99322 
1 1 1 4   1   9  o 313.203 26.432  120.900   19.800  0.0000    0.0000  120.900   19.800  ?       ?       313.203 26.432  0.000000       26.43200 
1 1 1 4   1   10 o 490.508 25.968  295.940   30.642  319.099   42.561  271.019   44.152  505.579 35.087  463.522 39.840  42.05676       53.08832 
1 1 1 4   1   11 o 845.871 43.436  907.658   88.404  967.130   123.623 845.415   126.471 854.410 60.319  790.698 66.879  63.71155       90.06194 
1 1 1 4   1   12 o 544.605 40.444  373.853   52.797  373.853   52.797  0.0000    0.0000  544.605 40.444  ?       ?       0.000000       40.44436 
1 1 1 4   1   13 o 225.335 15.637  61.884    8.4539  62.080    10.916  61.591    13.362  224.958 20.319  223.098 25.252  1.859467       32.41211 
1 1 1 4   1   14 o 461.145 24.536  259.804   27.218  250.676   36.696  270.968   40.580  450.476 33.992  467.744 36.218  -17.26819      49.67083 
1 1 1 4   1   15 o 537.593 41.857  358.392   53.898  0.0000    0.0000  358.392   53.898  ?       ?       537.593 41.857  0.000000       41.85740 
1 1 1 4   1   16 o 439.786 23.339  235.496   24.692  224.885   33.380  248.318   36.693  427.982 32.550  449.498 34.066  -21.51685      47.11678 
1 1 1 4   1   17 o 546.913 31.186  366.082   41.007  334.005   50.438  428.630   70.431  519.847 40.508  585.806 50.286  -65.95898      64.57262 
1 1 1 4   1   18 o 809.007 58.537  827.633   113.558 827.633   113.558 0.0000    0.0000  809.007 58.537  ?       ?       0.000000       58.53721 
1 1 1 4   1   19 o 655.654 48.674  539.240   76.497  539.240   76.497  0.0000    0.0000  655.654 48.674  ?       ?       0.000000       48.67430 
1 1 1 4   1   20 o 384.867 23.001  180.949   21.274  170.140   29.091  193.375   31.191  370.853 32.831  395.502 32.966  -24.64886      46.52548 
1 1 1 4   1   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   1   22 o 207.759 16.573  52.743    8.2436  56.869    10.968  47.386    12.498  214.945 21.420  194.747 27.334  20.19873       34.72692 
1 1 1 4   1   23 o 290.840 20.143  103.718   14.056  120.971   19.344  84.419    20.460  312.711 25.854  258.539 33.570  54.17178       42.37216 
1 1 1 4   1   24 o 538.306 31.079  362.501   40.219  390.224   56.412  333.842   57.356  550.111 42.813  504.821 47.624  45.28992       64.03892 
1 1 1 4   1   25 o 246.470 27.049  76.407    15.831  76.407    15.831  0.0000    0.0000  246.470 27.049  ?       ?       0.000000       27.04888 
1 1 1 4   1   26 o 174.510 16.224  37.579    6.7571  41.535    9.0722  32.650    10.126  182.265 21.001  159.371 27.300  22.89447       34.44300 
1 1 1 4   1   27 o 85.125  26.043  9.1995    5.8508  0.0000    0.0000  9.1995    5.8508  ?       ?       85.125  26.043  0.000000       26.04304 
1 1 1 4   1   28 o 115.614 16.141  16.750    4.3826  23.162    5.7082  7.5422    6.8399  135.818 17.840  80.472  28.340  55.34594       33.48751 
1 1 1 4   1   29 o 55.224  18.394  3.6212    2.8715  4.1956    3.6937  2.7440    4.5650  60.290  20.853  57.743  22.582  2.546448       30.73728 
1 1 1 4   1   30 o 74.050  21.882  7.1074    4.1834  7.1074    4.1834  0.0000    0.0000  74.050  21.882  ?       ?       0.000000       21.88180 
1 1 1 4   1   31 f 116.037 15.989  17.055    4.3602  16.371    5.5604  18.147    7.0264  111.692 21.399  115.919 25.774  -4.226967      33.49980 
1 1 1 4   1   32 o 79.133  19.050  8.2530    3.5955  7.9017    4.3692  8.9899    6.3285  77.113  22.244  82.496  27.302  -5.382767      35.21675 
1 1 1 4   2   0  o 441.591 19.327  236.975   20.555  232.745   26.016  244.001   33.533  436.684 24.778  445.707 31.363  -9.022400      39.97040 
1 1 1 4   2   1  o 582.249 41.171  420.133   57.500  0.0000    0.0000  420.133   57.500  ?       ?       582.249 41.171  0.000000       41.17073 
1 1 1 4   2   2  o 375.467 14.576  170.896   13.188  176.826   18.529  164.808   18.774  381.204 20.206  367.828 21.231  13.37540       29.30942 
1 1 1 4   2   3  o 473.608 20.494  272.732   23.378  269.656   37.585  274.673   29.856  468.119 33.478  474.218 26.180  -6.099396      42.49844 
1 1 1 4   2   4  o 180.658 16.902  39.884    7.2861  39.884    7.2861  0.0000    0.0000  180.658 16.902  ?       ?       0.000000       16.90168 
1 1 1 4   2   5  o 768.216 54.425  744.381   100.287 744.381   100.287 0.0000    0.0000  768.216 54.425  ?       ?       0.000000       54.42530 
1 1 1 4   2   6  o 711.332 35.079  623.323   60.056  621.995   84.814  624.658   85.051  703.205 50.290  704.697 50.323  -1.491760      71.14399 
1 1 1 4   2   7  o 318.346 17.781  123.350   13.612  129.723   19.191  116.898   19.309  325.292 24.620  308.381 26.182  16.91135       35.93949 
1 1 1 4   2   8  o 418.547 45.751  222.171   45.478  0.0000    0.0000  222.171   45.478  ?       ?       418.547 45.751  0.000000       45.75105 
1 1 1 4   2   9  o 542.537 39.842  369.885   51.821  369.885   51.821  0.0000    0.0000  542.537 39.842  ?       ?       0.000000       39.84172 
1 1 1 4   2   10 o 251.126 24.439  77.958    14.630  80.015    17.802  73.679    25.677  253.063 29.702  237.149 46.511  15.91382       55.18599 
1 1 1 4   2   11 o 218.505 26.122  59.392    13.507  59.392    13.507  0.0000    0.0000  218.505 26.122  ?       ?       0.000000       26.12157 
1 1 1 4   2   12 o 513.736 36.850  329.471   45.401  323.440   62.938  336.014   65.555  500.430 52.894  509.377 54.136  -8.946838      75.68662 
1 1 1 4   2   13 f 233.677 18.850  66.739    10.544  66.739    10.544  0.0000    0.0000  233.677 18.850  ?       ?       0.000000       18.84971 
1 1 1 4   2   14 o 685.428 53.181  591.757   87.316  0.0000    0.0000  591.757   87.316  ?       ?       685.428 53.181  0.000000       53.18121 
1 1 1 4   2   15 o 375.740 20.974  171.788   18.950  162.072   25.668  183.430   28.096  363.488 29.504  386.672 30.339  -23.18445      42.31943 
1 1 1 4   2   16 o 619.920 36.482  472.025   54.358  448.924   66.786  517.364   93.563  601.325 46.362  639.393 61.364  -38.06750      76.90874 
1 1 1 4   2   17 o 295.481 21.317  106.495   15.104  119.118   23.276  97.313    19.852  310.805 31.452  280.961 29.717  29.84341       43.27041 
1 1 1 4   2   18 o 98.454  16.462  12.058    3.7748  12.058    3.7748  0.0000    0.0000  98.454  16.462  ?       ?       0.000000       16.46199 
1 1 1 4   2   19 o 336.813 19.419  138.176   15.723  136.407   21.847  140.078   22.647  333.168 27.403  337.510 28.046  -4.341858      39.21114 
1 1 1 4   2   20 o 528.388 27.729  342.371   35.248  342.004   49.622  342.745   50.079  523.928 39.522  524.360 39.858  -0.4320068     56.13018 
1 1 1 4   2   21 f 320.293 26.721  126.431   20.474  0.0000    0.0000  126.431   20.474  ?       ?       320.293 26.721  0.000000       26.72069 
1 1 1 4   2   22 f 259.588 50.718  88.919    30.645  88.919    30.645  0.0000    0.0000  259.588 50.718  ?       ?       0.000000       50.71833 
1 1 1 4   2   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   2   24 o 376.087 36.022  180.527   32.307  180.527   32.307  0.0000    0.0000  376.087 36.022  ?       ?       0.000000       36.02181 
1 1 1 4   2   25 o 437.542 26.393  239.461   27.750  249.792   39.850  229.735   38.665  438.900 37.982  420.392 38.525  18.50812       54.09952 
1 1 1 4   2   26 o 146.746 14.529  26.563    5.0798  28.334    7.1041  24.710    7.2664  150.207 20.094  139.463 22.335  10.74408       30.04327 
1 1 1 4   2   27 o 150.876 19.399  28.613    6.9026  24.459    20.661  29.135    7.3234  135.846 49.097  151.928 20.488  -16.08177      53.20052 
1 1 1 4   2   28 f 131.383 14.460  21.438    4.5108  27.706    6.3570  15.081    6.4017  148.495 18.106  106.998 25.201  41.49675       31.03066 
1 1 1 4   2   29 o 50.898  17.133  3.0384    2.4904  4.1874    2.9233  -0.0027   4.7559  58.244  18.501  50.368  21.665  7.876053       28.48952 
1 1 1 4   2   30 o 86.934  15.431  9.6335    3.1200  11.934    4.2195  6.8586    4.6343  95.943  18.890  73.241  23.298  22.70208       29.99364 
1 1 1 4   2   31 f 105.897 15.066  14.202    3.7433  10.090    4.8515  20.251    5.8843  86.830  22.841  124.792 20.223  -37.96234      30.50681 
1 1 1 4   2   32 o 198.809 22.431  51.771    10.578  0.0000    0.0000  51.771    10.578  ?       ?       198.809 22.431  0.000000       22.43053 
1 1 1 4   3   0  o 110.282 8.9210  14.792    2.3549  0.0000    0.0000  14.792    2.3549  ?       ?       110.282 8.9210  0.000000       8.921015 
1 1 1 4   3   1  o 355.454 15.678  153.296   13.421  148.494   21.732  156.258   17.065  348.264 26.035  358.340 19.802  -10.07608      32.71041 
1 1 1 4   3   2  o 341.183 15.168  141.209   12.463  144.422   15.415  135.147   21.175  344.628 18.596  332.044 26.639  12.58426       32.48748 
1 1 1 4   3   3  o 96.092  9.5820  11.270    2.1933  11.074    2.9750  11.503    3.2464  94.745  13.378  96.440  14.382  -1.694969      19.64223 
1 1 1 4   3   4  o 390.453 28.656  187.051   26.824  187.051   26.824  0.0000    0.0000  390.453 28.656  ?       ?       0.000000       28.65568 
1 1 1 4   3   5  o 321.007 17.254  125.286   13.322  119.039   17.930  132.986   19.906  311.817 24.002  329.448 25.219  -17.63184      34.81551 
1 1 1 4   3   6  o 1125.90 57.381  1615.19   155.458 1673.49   218.318 1555.22   221.418 1116.85 81.530  1069.94 86.454  46.91394       118.8332 
1 1 1 4   3   7  o 853.356 103.088 1057.71   208.082 0.0000    0.0000  1057.71   208.082 ?       ?       853.356 103.088 0.000000       103.0875 
1 1 1 4   3   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   13 f 256.213 33.254  81.789    20.085  0.0000    0.0000  81.789    20.085  ?       ?       256.213 33.254  0.000000       33.25359 
1 1 1 4   3   14 o 290.638 24.015  103.346   16.701  0.0000    0.0000  103.346   16.701  ?       ?       290.638 24.015  0.000000       24.01528 
1 1 1 4   3   15 o 98.266  13.153  11.885    3.0422  11.435    3.5538  13.120    5.8853  95.934  15.901  101.909 24.270  -5.975067      29.01461 
1 1 1 4   3   16 o 322.938 19.337  126.860   15.007  127.614   21.372  126.128   21.077  322.609 27.709  320.753 27.483  1.856628       39.02640 
1 1 1 4   3   17 o 216.722 22.014  57.621    11.359  57.621    11.359  0.0000    0.0000  216.722 22.014  ?       ?       0.000000       22.01432 
1 1 1 4   3   18 o 498.925 25.680  304.142   30.829  302.318   44.144  305.879   43.072  494.159 37.277  497.455 36.110  -3.296387      51.89888 
1 1 1 4   3   19 o 156.302 16.640  29.953    6.1826  28.476    15.275  30.242    6.7612  149.207 41.099  156.828 18.195  -7.621567      44.94654 
1 1 1 4   3   20 o 489.210 35.470  297.091   41.608  0.0000    0.0000  297.091   41.608  ?       ?       489.210 35.470  0.000000       35.46968 
1 1 1 4   3   21 o 164.028 13.502  32.827    5.2994  34.665    7.6329  31.116    7.3633  167.711 19.197  158.701 19.637  9.009720       27.46132 
1 1 1 4   3   22 o 144.065 17.258  25.612    5.8831  34.297    16.464  24.341    6.2989  161.667 41.857  140.037 19.131  21.62982       46.02172 
1 1 1 4   3   23 o 212.014 50.066  61.036    25.214  61.036    25.214  0.0000    0.0000  212.014 50.066  ?       ?       0.000000       50.06582 
1 1 1 4   3   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   3   25 o 270.414 17.413  90.046    11.308  99.357    17.145  82.878    15.043  281.012 25.550  256.876 24.556  24.13638       35.43735 
1 1 1 4   3   26 o 95.836  19.332  11.734    4.3183  0.0000    0.0000  11.734    4.3183  ?       ?       95.836  19.332  0.000000       19.33181 
1 1 1 4   3   27 o 141.787 14.204  24.873    4.7966  24.140    7.6446  25.349    6.1601  136.689 24.043  142.011 18.399  -5.322357      30.27537 
1 1 1 4   3   28 o 137.860 15.152  23.683    4.9601  27.125    7.9322  21.473    6.3560  144.733 23.507  129.318 21.084  15.41524       31.57731 
1 1 1 4   3   29 o 166.119 26.778  36.601    10.374  36.601    10.374  0.0000    0.0000  166.119 26.778  ?       ?       0.000000       26.77765 
1 1 1 4   3   30 o 124.378 14.745  19.423    4.3415  20.198    7.0909  18.959    5.4910  122.925 24.751  121.206 19.420  1.719711       31.46040 
1 1 1 4   3   31 o 87.793  21.705  10.297    4.5741  0.0000    0.0000  10.297    4.5741  ?       ?       87.793  21.705  0.000000       21.70483 
1 1 1 4   4   0  o 404.461 16.913  198.546   16.479  193.486   23.212  203.688   23.398  398.120 24.265  408.599 23.823  -10.47925      34.00464 
1 1 1 4   4   1  o 501.846 19.974  306.059   24.151  307.936   28.740  301.551   44.553  502.692 23.749  493.944 37.644  8.748138       44.50953 
1 1 1 4   4   2  o 333.362 19.150  135.232   15.347  127.728   21.534  142.978   21.879  322.466 27.936  341.539 26.747  -19.07288      38.67588 
1 1 1 4   4   3  o 155.466 37.212  30.899    13.781  30.899    13.781  0.0000    0.0000  155.466 37.212  ?       ?       0.000000       37.21215 
1 1 1 4   4   4  o 606.521 30.910  451.450   45.112  452.069   63.094  450.802   64.525  602.069 43.705  600.729 44.814  1.339722       62.59686 
1 1 1 4   4   5  o 207.510 14.404  52.402    7.1714  50.555    10.022  54.340    10.266  202.905 20.752  210.486 20.460  -7.580887      29.14159 
1 1 1 4   4   6  o 308.759 26.171  117.325   19.325  0.0000    0.0000  117.325   19.325  ?       ?       308.759 26.171  0.000000       26.17087 
1 1 1 4   4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   15 o 571.338 32.819  399.889   45.078  407.946   78.145  395.871   55.185  568.580 57.728  566.254 40.638  2.326721       70.59680 
1 1 1 4   4   16 o 349.687 29.894  150.255   24.996  150.255   24.996  0.0000    0.0000  349.687 29.894  ?       ?       0.000000       29.89445 
1 1 1 4   4   17 o 914.950 55.534  1057.28   122.091 908.420   217.073 1126.16   147.661 791.361 117.154 936.193 65.749  -144.8326      134.3424 
1 1 1 4   4   18 o 514.275 32.915  325.891   40.652  315.437   50.655  344.807   68.138  502.681 42.127  519.817 55.135  -17.13516      69.38685 
1 1 1 4   4   19 o 141.242 16.859  24.540    5.6355  0.0000    0.0000  24.540    5.6355  ?       ?       141.242 16.859  0.000000       16.85924 
1 1 1 4   4   20 f 564.202 30.440  392.651   41.309  367.614   59.959  415.273   56.993  538.204 46.604  575.183 41.318  -36.97919      62.28261 
1 1 1 4   4   21 o 45.128  13.130  2.5157    1.5163  2.1058    2.5972  2.7277    1.8677  46.988  17.340  47.536  14.745  -0.5481644     22.76167 
1 1 1 4   4   22 o 230.701 26.188  66.433    14.328  66.433    14.328  0.0000    0.0000  230.701 26.188  ?       ?       0.000000       26.18808 
1 1 1 4   4   23 o 43.539  15.180  2.0591    1.9593  2.2491    3.3179  1.9574    2.4279  51.052  19.439  45.300  16.757  5.751907       25.66461 
1 1 1 4   4   24 o 169.468 14.130  35.239    5.7285  36.568    9.0217  34.342    7.4152  170.622 22.445  166.244 18.805  4.378113       29.28184 
1 1 1 4   4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   4   26 o 53.889  20.716  2.4978    3.7923  0.0000    0.0000  2.4978    3.7923  ?       ?       53.889  20.716  0.000000       20.71639 
1 1 1 4   4   27 o 44.621  15.849  2.1384    2.1431  -1.8589   3.6896  4.1737    2.6327  39.768  17.981  57.771  17.428  -18.00354      25.04078 
1 1 1 4   4   28 o 99.986  23.280  13.191    5.5143  13.191    5.5143  0.0000    0.0000  99.986  23.280  ?       ?       0.000000       23.28026 
1 1 1 4   4   29 o 141.929 14.534  25.158    4.9097  29.303    8.0308  22.684    6.2041  149.854 22.926  132.744 19.978  17.11006       30.40888 
1 1 1 4   4   30 o 170.297 19.528  37.224    7.8837  0.0000    0.0000  37.224    7.8837  ?       ?       170.297 19.528  0.000000       19.52827 
1 1 1 4   4   31 o 142.285 19.530  26.195    6.5319  0.0000    0.0000  26.195    6.5319  ?       ?       142.285 19.530  0.000000       19.53003 
1 1 1 4   5   0  o 464.859 25.543  263.879   28.556  268.449   40.311  259.276   40.458  466.247 36.093  457.931 36.907  8.316071       51.62206 
1 1 1 4   5   1  o 213.839 15.356  55.658    7.8749  57.500    11.284  53.910    10.995  216.462 21.893  209.496 22.071  6.966461       31.08727 
1 1 1 4   5   2  o 486.726 37.772  293.449   44.038  293.449   44.038  0.0000    0.0000  486.726 37.772  ?       ?       0.000000       37.77224 
1 1 1 4   5   3  o 466.365 27.786  266.538   31.143  275.147   39.697  252.757   50.223  471.788 35.104  447.849 47.157  23.93869       58.78855 
1 1 1 4   5   4  o 611.072 31.432  459.317   46.215  470.408   65.928  448.601   64.802  612.573 44.891  597.973 45.223  14.59991       63.72019 
1 1 1 4   5   5  o 307.941 25.497  116.623   18.786  0.0000    0.0000  116.623   18.786  ?       ?       307.941 25.497  0.000000       25.49663 
1 1 1 4   5   6  o 642.946 32.295  511.391   49.969  520.638   72.165  502.875   69.258  640.201 47.019  629.895 45.857  10.30560       65.67847 
1 1 1 4   5   7  f 865.153 64.972  1000.20   134.714 0.0000    0.0000  1000.20   134.714 ?       ?       865.153 64.972  0.000000       64.97170 
1 1 1 4   5   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   16 o 131.146 21.149  21.406    6.4684  5.7597    13.349  26.207    7.3945  95.642  38.230  145.316 21.745  -49.67467      43.98172 
1 1 1 4   5   17 o 247.196 16.537  74.392    9.8125  62.925    15.276  82.448    12.803  225.167 28.756  259.719 20.588  -34.55191      35.36596 
1 1 1 4   5   18 o 282.491 22.509  97.750    15.224  0.0000    0.0000  97.750    15.224  ?       ?       282.491 22.509  0.000000       22.50873 
1 1 1 4   5   19 o 556.674 30.426  381.875   40.736  338.081   59.675  420.088   55.743  515.586 48.512  579.679 40.078  -64.09283      62.92553 
1 1 1 4   5   20 o 432.573 24.138  229.654   25.108  215.036   37.508  241.521   33.797  413.535 37.994  440.958 31.963  -27.42252      49.65078 
1 1 1 4   5   21 o 509.144 44.948  333.708   54.683  333.708   54.683  0.0000    0.0000  509.144 44.948  ?       ?       0.000000       44.94792 
1 1 1 4   5   22 o 68.363  14.897  5.9051    2.3890  5.3445    3.9136  6.2380    3.0161  66.748  21.429  70.144  17.788  -3.395638      27.84969 
1 1 1 4   5   23 o 522.107 29.278  342.611   36.757  329.968   54.123  353.435   50.077  498.796 45.443  521.472 40.084  -22.67554      60.59568 
1 1 1 4   5   24 o 193.852 28.196  48.203    12.809  0.0000    0.0000  48.203    12.809  ?       ?       193.852 28.196  0.000000       28.19622 
1 1 1 4   5   25 o 189.961 14.954  44.458    6.8029  42.865    10.897  45.475    8.7085  183.127 25.324  190.924 19.151  -7.797318      31.75026 
1 1 1 4   5   26 o 42.771  16.634  1.4407    2.4658  1.0292    3.3188  1.9479    3.6841  46.003  18.817  51.244  20.212  -5.240318      27.61525 
1 1 1 4   5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   5   28 o 109.981 14.212  15.158    3.6855  15.532    6.0764  14.941    4.6355  108.159 23.907  107.876 18.462  0.2834854      30.20573 
1 1 1 4   5   29 o 182.080 15.619  41.524    6.7994  48.427    11.915  38.190    8.2800  190.619 26.616  172.454 20.274  18.16420       33.45806 
1 1 1 4   5   30 o 258.769 23.519  87.773    14.532  0.0000    0.0000  87.773    14.532  ?       ?       258.769 23.519  0.000000       23.51867 
1 1 1 4   6   0  o 581.207 29.263  413.846   40.929  413.389   58.334  414.290   57.440  576.356 42.216  577.280 41.491  -0.9234619     59.19180 
1 1 1 4   6   1  o 659.924 37.565  538.544   59.602  538.544   59.602  0.0000    0.0000  659.924 37.565  ?       ?       0.000000       37.56514 
1 1 1 4   6   2  o 809.372 38.157  810.988   74.349  791.249   95.091  842.035   119.255 792.441 49.958  808.956 61.523  -16.51556      79.25249 
1 1 1 4   6   3  o 746.477 37.900  691.238   68.078  686.886   97.236  695.423   95.346  733.120 55.347  738.784 53.826  -5.663452      77.20444 
1 1 1 4   6   4  o 213.677 21.382  56.146    10.882  0.0000    0.0000  56.146    10.882  ?       ?       213.677 21.382  0.000000       21.38248 
1 1 1 4   6   5  o 183.832 14.411  41.231    6.3446  40.392    9.7788  41.841    8.3377  180.465 22.964  184.484 18.991  -4.018890      29.79952 
1 1 1 4   6   6  o 429.646 27.433  227.810   28.307  225.230   35.118  232.595   47.829  424.497 34.566  425.216 47.395  -0.7190247     58.66122 
1 1 1 4   6   7  o 61.257  13.395  4.7267    1.9257  3.9752    3.1984  5.1540    2.4118  58.583  19.410  63.887  15.741  -5.303410      24.99090 
1 1 1 4   6   8  o 269.260 26.600  89.801    17.066  89.801    17.066  0.0000    0.0000  269.260 26.600  ?       ?       0.000000       26.60031 
1 1 1 4   6   9  o 658.061 71.034  580.401   111.066 0.0000    0.0000  580.401   111.066 ?       ?       658.061 71.034  0.000000       71.03378 
1 1 1 4   6   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   18 o 333.612 25.430  136.724   20.328  119.819   26.919  159.157   31.009  309.177 36.784  356.991 36.492  -47.81305      51.81413 
1 1 1 4   6   19 o 272.353 29.498  92.263    19.087  54.488    36.717  106.250   22.343  203.318 65.670  291.685 32.267  -88.36632      73.16899 
1 1 1 4   6   20 o 138.875 25.912  24.439    8.3681  24.439    8.3681  0.0000    0.0000  138.875 25.912  ?       ?       0.000000       25.91161 
1 1 1 4   6   21 o 316.924 19.200  123.207   14.622  127.423   22.927  120.317   18.983  318.680 30.159  311.293 25.481  7.386841       39.48239 
1 1 1 4   6   22 o 526.490 29.534  347.762   37.389  318.164   55.567  372.250   50.542  489.030 47.669  537.135 39.246  -48.10397      61.74656 
1 1 1 4   6   23 o 96.573  18.888  11.843    4.2459  0.0000    0.0000  11.843    4.2459  ?       ?       96.573  18.888  0.000000       18.88792 
1 1 1 4   6   24 o 136.845 14.657  23.156    4.7670  21.938    7.9089  23.851    5.9741  130.002 26.107  137.992 18.390  -7.990768      31.93346 
1 1 1 4   6   25 o 329.422 24.417  137.363   19.281  89.648    44.288  148.522   21.417  225.451 72.058  341.437 26.182  -115.9861      76.66672 
1 1 1 4   6   26 f 237.322 61.234  93.127    35.317  93.127    35.317  0.0000    0.0000  237.322 61.234  ?       ?       0.000000       61.23353 
1 1 1 4   6   27 o 194.428 20.289  48.044    9.3835  42.846    12.401  55.006    14.353  178.493 29.829  202.355 30.312  -23.86172      42.52705 
1 1 1 4   6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   6   29 o 124.803 27.687  21.441    8.1238  0.0000    0.0000  21.441    8.1238  ?       ?       124.803 27.687  0.000000       27.68687 
1 1 1 4   7   0  o 180.594 18.962  40.030    8.1441  40.030    8.1441  0.0000    0.0000  180.594 18.962  ?       ?       0.000000       18.96163 
1 1 1 4   7   1  o 297.386 13.838  107.344   9.9081  106.496   11.773  109.403   18.344  295.858 16.549  298.254 25.726  -2.396118      30.58948 
1 1 1 4   7   2  o 481.113 26.448  283.948   30.601  278.984   44.032  288.587   42.559  472.510 38.944  481.448 36.897  -8.938416      53.64705 
1 1 1 4   7   3  o 675.429 79.410  628.638   127.018 0.0000    0.0000  628.638   127.018 ?       ?       675.429 79.410  0.000000       79.40972 
1 1 1 4   7   4  o 374.141 30.660  173.836   27.452  0.0000    0.0000  173.836   27.452  ?       ?       374.141 30.660  0.000000       30.66039 
1 1 1 4   7   5  o 245.784 16.324  73.722    9.6317  69.617    14.567  76.911    12.839  236.842 25.897  250.098 21.471  -13.25595      33.64032 
1 1 1 4   7   6  o 301.487 18.367  111.043   13.305  107.435   20.033  113.891   17.798  294.051 28.579  303.965 24.460  -9.914215      37.61669 
1 1 1 4   7   7  o 524.654 57.898  361.310   72.117  361.310   72.117  0.0000    0.0000  524.654 57.898  ?       ?       0.000000       57.89767 
1 1 1 4   7   8  o 304.917 18.472  113.392   13.534  109.330   20.415  116.577   18.077  297.201 28.814  308.004 24.512  -10.80313      37.83002 
1 1 1 4   7   9  o 421.643 22.662  216.960   22.984  218.104   33.788  215.974   31.356  420.055 33.598  418.647 31.249  1.407959       45.88360 
1 1 1 4   7   10 f 407.450 30.537  203.895   29.820  0.0000    0.0000  203.895   29.820  ?       ?       407.450 30.537  0.000000       30.53702 
1 1 1 4   7   11 o 527.240 39.528  343.138   49.948  343.138   49.948  0.0000    0.0000  527.240 39.528  ?       ?       0.000000       39.52811 
1 1 1 4   7   12 o 292.025 23.144  104.154   16.183  101.169   23.058  107.052   22.719  285.828 34.085  294.456 32.499  -8.627472      47.09560 
1 1 1 4   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   7   14 o 213.483 37.545  57.558    18.644  57.558    18.644  0.0000    0.0000  213.483 37.545  ?       ?       0.000000       37.54477 
1 1 1 4   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   7   18 f 250.641 27.932  77.988    16.615  34.485    35.075  90.575    18.866  174.172 63.817  269.947 29.424  -95.77573      70.27417 
1 1 1 4   7   19 o 330.505 34.547  137.307   27.159  76.573    51.508  160.695   31.964  233.873 77.906  356.514 37.707  -122.6405      86.55154 
1 1 1 4   7   20 o 216.805 28.297  59.117    14.458  59.117    14.458  0.0000    0.0000  216.805 28.297  ?       ?       0.000000       28.29746 
1 1 1 4   7   21 o 200.837 15.408  49.427    7.4138  53.211    12.538  47.392    9.1932  205.791 25.801  195.698 19.727  10.09279       32.47865 
1 1 1 4   7   22 o 62.148  18.375  4.8131    2.9493  0.0000    0.0000  4.8131    2.9493  ?       ?       62.148  18.375  0.000000       18.37476 
1 1 1 4   7   23 o 210.988 15.940  54.839    8.0594  57.534    13.456  53.332    10.064  212.376 26.842  206.723 20.433  5.652634       33.73409 
1 1 1 4   7   24 o 307.652 19.805  117.801   14.632  106.580   23.254  125.156   18.826  284.010 34.630  314.388 25.009  -30.37851      42.71606 
1 1 1 4   7   25 f 194.068 28.746  49.367    13.062  49.367    13.062  0.0000    0.0000  194.068 28.746  ?       ?       0.000000       28.74613 
1 1 1 4   7   26 o 190.681 15.933  45.277    7.2677  48.484    12.143  43.488    9.0720  192.210 26.904  184.941 20.672  7.268646       33.92818 
1 1 1 4   7   27 o 178.466 15.530  39.779    6.6249  39.794    11.031  39.770    8.2857  172.745 27.360  176.655 19.766  -3.909912      33.75307 
1 1 1 4   7   28 o 142.791 31.547  28.657    10.585  0.0000    0.0000  28.657    10.585  ?       ?       142.791 31.547  0.000000       31.54709 
1 1 1 4   7   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   8   0  o 447.297 61.053  262.828   64.211  262.828   64.211  0.0000    0.0000  447.297 61.053  ?       ?       0.000000       61.05306 
1 1 1 4   8   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   8   2  o 250.951 12.147  76.460    7.3375  77.590    8.8230  73.925    13.213  252.492 14.535  245.004 22.593  7.488312       26.86489 
1 1 1 4   8   3  o 549.405 40.506  380.806   53.349  0.0000    0.0000  380.806   53.349  ?       ?       549.405 40.506  0.000000       40.50579 
1 1 1 4   8   4  o 391.862 21.819  188.170   20.560  199.900   30.106  177.919   28.145  400.806 31.362  378.091 31.109  22.71585       44.17393 
1 1 1 4   8   5  o 47.837  14.495  2.7907    1.8184  5.0847    3.0300  1.4994    2.2733  63.985  18.544  42.226  16.087  21.75960       24.54971 
1 1 1 4   8   6  o 399.474 53.573  207.652   50.366  207.652   50.366  0.0000    0.0000  399.474 53.573  ?       ?       0.000000       53.57273 
1 1 1 4   8   7  o 728.716 36.327  658.375   63.708  665.495   91.526  651.682   88.732  722.186 52.861  715.437 51.721  6.749329       73.95503 
1 1 1 4   8   8  o 91.745  13.445  10.403    2.8896  9.4309    4.5979  11.038    3.7148  86.424  21.987  93.992  16.996  -7.567917      27.79038 
1 1 1 4   8   9  o 719.011 50.942  647.186   87.855  0.0000    0.0000  647.186   87.855  ?       ?       719.011 50.942  0.000000       50.94183 
1 1 1 4   8   10 o 480.115 29.416  281.890   33.933  271.793   62.111  286.186   40.513  463.413 56.695  482.487 35.018  -19.07446      66.63815 
1 1 1 4   8   11 o 582.438 34.610  415.995   48.448  404.890   86.722  421.034   58.413  563.731 64.903  583.923 41.710  -20.19196      77.15044 
1 1 1 4   8   12 o 267.711 18.760  87.275    12.048  100.916   23.157  82.211    14.108  285.295 34.308  259.237 22.773  26.05835       41.17812 
1 1 1 4   8   13 o 205.381 27.330  52.273    13.215  52.273    13.215  0.0000    0.0000  205.381 27.330  ?       ?       0.000000       27.32966 
1 1 1 4   8   14 f 668.362 32.998  548.838   53.080  557.062   75.554  540.822   74.589  667.331 47.201  657.435 47.310  9.896484       66.82943 
1 1 1 4   8   15 o 349.661 27.096  150.146   22.695  146.443   34.020  153.116   30.465  341.205 42.197  350.731 36.512  -9.526306      55.80094 
1 1 1 4   8   16 o 414.130 42.716  215.726   42.096  0.0000    0.0000  215.726   42.096  ?       ?       414.130 42.716  0.000000       42.71613 
1 1 1 4   8   17 o 499.863 51.827  321.077   61.638  0.0000    0.0000  321.077   61.638  ?       ?       499.863 51.827  0.000000       51.82732 
1 1 1 4   8   18 o 88.384  16.661  9.8022    3.4249  0.0000    0.0000  9.8022    3.4249  ?       ?       88.384  16.661  0.000000       16.66135 
1 1 1 4   8   19 o 54.645  18.820  3.3149    3.0076  3.3149    3.0076  0.0000    0.0000  54.645  18.820  ?       ?       0.000000       18.82035 
1 1 1 4   8   20 o 98.834  17.199  12.257    3.9548  -2.0862   6.4175  21.039    5.0217  54.787  24.317  130.383 16.309  -75.59644      29.28007 
1 1 1 4   8   21 o 51.856  18.069  2.9539    2.7757  -11.8403  15.563  3.4400    2.8209  75.906  35.268  54.518  18.233  21.38733       39.70249 
1 1 1 4   8   22 f 381.972 43.238  196.439   39.173  0.0000    0.0000  196.439   39.173  ?       ?       381.972 43.238  0.000000       43.23801 
1 1 1 4   8   23 o 165.758 18.747  34.337    7.3706  24.607    26.377  35.161    7.6764  140.876 54.508  167.583 19.327  -26.70709      57.83334 
1 1 1 4   8   24 o 163.149 15.587  33.023    6.0649  29.676    10.731  34.594    7.3516  149.003 30.849  166.074 18.658  -17.07181      36.05222 
1 1 1 4   8   25 o 219.296 33.404  65.081    17.128  65.081    17.128  0.0000    0.0000  219.296 33.404  ?       ?       0.000000       33.40435 
1 1 1 4   8   26 o 159.470 21.100  32.669    7.9244  24.836    10.587  42.651    11.950  133.221 33.070  178.384 28.724  -45.16336      43.80314 
1 1 1 4   8   27 f 137.180 19.257  24.157    6.2023  0.0000    0.0000  24.157    6.2023  ?       ?       137.180 19.257  0.000000       19.25713 
1 1 1 4   8   28 o 100.440 25.678  13.779    6.2498  0.0000    0.0000  13.779    6.2498  ?       ?       100.440 25.678  0.000000       25.67804 
1 1 1 4   9   0  o 263.373 10.189  84.066    6.4664  80.266    9.3789  87.510    8.9277  256.708 15.201  268.281 13.830  -11.57303      20.55139 
1 1 1 4   9   1  o 603.979 24.381  447.496   35.479  462.482   50.638  433.048   49.723  609.162 34.574  589.105 35.121  20.05670       49.28307 
1 1 1 4   9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   9   4  f 266.441 18.666  86.802    11.931  85.532    20.303  87.472    14.746  261.005 32.953  266.568 23.143  -5.562958      40.26793 
1 1 1 4   9   5  o 200.343 22.532  49.549    10.709  49.549    10.709  0.0000    0.0000  200.343 22.532  ?       ?       0.000000       22.53184 
1 1 1 4   9   6  o 234.508 16.070  66.988    9.0433  59.616    13.612  72.811    12.099  219.440 26.212  243.836 20.750  -24.39642      33.43126 
1 1 1 4   9   7  o 510.179 30.515  319.441   37.414  320.463   46.424  317.547   63.196  508.692 38.077  500.492 53.111  8.199310       65.35040 
1 1 1 4   9   8  o 75.873  19.293  7.2487    3.5413  0.0000    0.0000  7.2487    3.5413  ?       ?       75.873  19.293  0.000000       19.29273 
1 1 1 4   9   9  o 173.132 14.232  36.504    5.8963  35.632    9.0972  37.136    7.7429  169.855 22.757  174.081 18.717  -4.225876      29.46516 
1 1 1 4   9   10 o 532.789 27.045  346.134   34.673  340.622   49.857  351.297   48.253  525.518 39.588  534.268 37.651  -8.750610      54.63301 
1 1 1 4   9   11 o 904.074 43.868  1010.26   95.462  1048.91   135.763 972.458   134.258 910.711 62.119  875.565 63.955  35.14618       89.15784 
1 1 1 4   9   12 o 496.222 36.561  303.807   43.492  303.807   43.492  0.0000    0.0000  496.222 36.561  ?       ?       0.000000       36.56070 
1 1 1 4   9   13 o 321.901 21.016  126.390   16.243  124.059   20.181  130.677   27.371  317.928 26.534  324.300 35.540  -6.371918      44.35258 
1 1 1 4   9   14 f 463.141 27.094  262.752   30.162  268.349   37.314  252.200   51.233  466.333 33.364  446.737 48.268  19.59604       58.67695 
1 1 1 4   9   15 o 460.215 34.070  262.194   37.586  0.0000    0.0000  262.194   37.586  ?       ?       460.215 34.070  0.000000       34.07032 
1 1 1 4   9   16 o 630.435 37.169  494.755   56.322  484.024   69.053  516.082   97.346  618.236 46.608  624.721 65.517  -6.485229      80.40350 
1 1 1 4   9   17 o 24.141  10.407  -0.1222   1.1020  -0.5863   2.6477  -0.0250   1.2120  36.369  15.899  25.880  11.030  10.48872       19.35027 
1 1 1 4   9   18 o 121.715 21.245  18.634    6.0159  18.634    6.0159  0.0000    0.0000  121.715 21.245  ?       ?       0.000000       21.24521 
1 1 1 4   9   19 o 44.201  12.415  2.4363    1.3791  0.8281    2.9984  2.8678    1.5531  43.692  17.880  47.835  13.077  -4.142883      22.15188 
1 1 1 4   9   20 o 193.922 24.051  47.219    11.019  0.2138    17.270  79.492    14.310  94.844  41.042  252.416 23.762  -157.5719      47.42448 
1 1 1 4   9   21 o 57.244  17.881  3.9995    2.7414  0.0000    0.0000  3.9995    2.7414  ?       ?       57.244  17.881  0.000000       17.88067 
1 1 1 4   9   22 o 175.216 20.144  38.478    8.3664  12.059    10.884  76.625    13.079  100.643 35.722  247.199 22.150  -146.5562      42.03216 
1 1 1 4   9   23 o 109.613 19.259  15.310    4.9107  -2.4439   7.6415  27.800    6.4094  58.910  26.316  148.881 18.211  -89.97163      32.00285 
1 1 1 4   9   24 o 32.081  10.350  1.2190    0.9122  1.2190    0.9122  0.0000    0.0000  32.081  10.350  ?       ?       0.000000       10.34984 
1 1 1 4   9   25 o 132.717 20.032  22.594    6.2188  1.7156    9.4910  38.300    8.2322  72.391  30.858  173.465 20.024  -101.0741      36.78605 
1 1 1 4   9   26 o 176.988 19.579  39.957    8.2262  0.0000    0.0000  39.957    8.2262  ?       ?       176.988 19.579  0.000000       19.57901 
1 1 1 4   9   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   10  0  o 447.948 21.223  245.509   22.886  252.604   29.787  235.285   35.757  452.388 27.402  433.790 34.425  18.59845       43.99913 
1 1 1 4   10  1  o 701.018 51.624  634.532   86.757  0.0000    0.0000  634.532   86.757  ?       ?       701.018 51.624  0.000000       51.62395 
1 1 1 4   10  2  o 99.248  15.285  12.229    3.5449  16.916    5.8511  9.5116    4.4558  115.917 21.706  86.611  21.428  29.30623       30.50077 
1 1 1 4   10  3  o 355.437 17.227  153.804   14.739  159.438   19.116  145.545   23.145  360.944 22.042  343.293 28.174  17.65085       35.77228 
1 1 1 4   10  4  o 304.434 46.764  118.687   33.273  118.687   33.273  0.0000    0.0000  304.434 46.764  ?       ?       0.000000       46.76410 
1 1 1 4   10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   10  6  o 491.131 25.478  294.403   30.106  292.371   43.716  296.236   41.520  486.330 37.523  490.202 35.320  -3.872375      51.53176 
1 1 1 4   10  7  o 255.861 22.377  80.069    13.684  0.0000    0.0000  80.069    13.684  ?       ?       255.861 22.377  0.000000       22.37714 
1 1 1 4   10  8  o 1118.52 80.115  1618.10   214.907 0.0000    0.0000  1618.10   214.907 ?       ?       1118.52 80.115  0.000000       80.11508 
1 1 1 4   10  9  o 199.536 15.382  48.465    7.3530  39.550    11.039  55.575    9.8585  178.474 26.416  213.281 19.357  -34.80753      32.74872 
1 1 1 4   10  10 o 406.652 22.043  201.307   21.560  202.165   31.226  200.525   29.804  405.617 32.150  404.257 30.769  1.360168       44.50132 
1 1 1 4   10  11 o 346.326 44.342  150.649   36.226  150.649   36.226  0.0000    0.0000  346.326 44.342  ?       ?       0.000000       44.34229 
1 1 1 4   10  12 o 385.778 21.089  181.315   19.567  185.782   28.252  177.197   27.125  388.631 30.352  379.612 29.837  9.018341       42.56152 
1 1 1 4   10  13 o 426.312 22.925  221.806   23.508  217.626   33.738  225.751   32.773  419.650 33.581  427.921 31.954  -8.270660      46.35453 
1 1 1 4   10  14 o 364.064 28.335  163.178   24.709  0.0000    0.0000  163.178   24.709  ?       ?       364.064 28.335  0.000000       28.33491 
1 1 1 4   10  15 o 301.302 17.218  110.594   12.472  119.775   17.928  101.984   17.362  312.308 23.961  287.756 25.248  24.55164       34.80790 
1 1 1 4   10  16 o 145.965 12.427  26.000    4.3374  33.031    6.3569  19.876    5.9331  164.102 16.259  126.174 20.155  37.92797       25.89583 
1 1 1 4   10  17 o 470.789 43.104  284.392   48.449  284.392   48.449  0.0000    0.0000  470.789 43.104  ?       ?       0.000000       43.10403 
1 1 1 4   10  18 o 323.331 19.286  128.323   14.987  93.121    22.090  158.341   20.399  270.040 34.684  357.816 23.748  -87.77661      42.03498 
1 1 1 4   10  19 o 55.122  16.049  3.7810    2.2647  -3.0832   3.9644  7.1061    2.7592  39.092  18.036  74.947  15.750  -35.85540      23.94488 
1 1 1 4   10  20 o 183.453 18.454  41.756    8.0625  0.0000    0.0000  41.756    8.0625  ?       ?       183.453 18.454  0.000000       18.45429 
1 1 1 4   10  21 o 176.260 22.306  39.214    9.2799  0.0000    0.0000  39.214    9.2799  ?       ?       176.260 22.306  0.000000       22.30625 
1 1 1 4   10  22 o 32.782  12.092  1.0334    1.2627  2.8225    2.1482  0.0889    1.5609  48.731  15.896  29.810  12.603  18.92030       20.28542 
1 1 1 4   10  23 o 29.913  12.753  -0.0009   1.6216  -0.0009   1.6216  0.0000    0.0000  29.913  12.753  ?       ?       0.000000       12.75329 
1 1 1 4   10  24 o 107.895 18.499  14.911    4.6453  1.7122    7.3789  23.576    5.9788  65.492  27.528  136.206 18.673  -70.71413      33.26377 
1 1 1 4   10  25 o 136.765 18.843  23.888    6.0565  0.0000    0.0000  23.888    6.0565  ?       ?       136.765 18.843  0.000000       18.84295 
1 1 1 4   10  26 o 94.940  21.431  11.952    4.7954  0.0000    0.0000  11.952    4.7954  ?       ?       94.940  21.431  0.000000       21.43111 
1 1 1 4   11  0  o 335.339 20.580  137.523   16.581  0.0000    0.0000  137.523   16.581  ?       ?       335.339 20.580  0.000000       20.57989 
1 1 1 4   11  1  o 555.439 22.366  376.811   29.931  394.622   42.797  359.760   41.874  565.236 31.487  539.290 32.310  25.94666       45.11496 
1 1 1 4   11  2  o 334.435 16.267  135.980   13.094  142.954   22.779  132.538   16.003  340.614 27.946  329.524 20.213  11.09006       34.48931 
1 1 1 4   11  3  o 401.362 25.382  197.195   24.468  197.195   24.468  0.0000    0.0000  401.362 25.382  ?       ?       0.000000       25.38167 
1 1 1 4   11  4  o 467.813 35.148  270.055   39.406  270.055   39.406  0.0000    0.0000  467.813 35.148  ?       ?       0.000000       35.14777 
1 1 1 4   11  5  o 689.295 34.698  583.153   57.556  577.957   82.513  588.076   80.325  679.946 50.628  686.748 48.765  -6.801331      70.29387 
1 1 1 4   11  6  o 211.511 16.058  54.461    8.1386  28.404    12.293  74.792    10.859  149.501 34.726  247.808 18.280  -98.30687      39.24321 
1 1 1 4   11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   11  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   11  9  o 339.369 19.904  140.147   16.236  127.322   23.728  151.440   22.265  321.527 30.949  351.790 26.408  -30.26248      40.68482 
1 1 1 4   11  10 o 363.629 30.765  162.705   26.755  162.705   26.755  0.0000    0.0000  363.629 30.765  ?       ?       0.000000       30.76511 
1 1 1 4   11  11 o 830.774 41.179  855.443   82.335  841.654   117.202 868.879   115.691 812.164 60.202  826.592 58.348  -14.42841      83.83781 
1 1 1 4   11  12 o 572.279 28.952  401.547   39.871  406.062   57.026  397.229   55.768  570.824 41.667  564.755 41.185  6.069885       58.58618 
1 1 1 4   11  13 f 576.363 42.060  415.508   58.123  0.0000    0.0000  415.508   58.123  ?       ?       576.363 42.060  0.000000       42.06034 
1 1 1 4   11  14 o 594.949 30.140  436.225   43.150  454.054   61.501  418.938   60.557  600.927 42.669  576.475 43.840  24.45184       61.17685 
1 1 1 4   11  15 o 102.662 13.330  12.989    3.2259  11.901    4.8087  13.880    4.3499  96.922  21.147  105.425 17.718  -8.502640      27.58829 
1 1 1 4   11  16 o 204.417 21.148  51.638    10.286  51.638    10.286  0.0000    0.0000  204.417 21.148  ?       ?       0.000000       21.14795 
1 1 1 4   11  17 o 167.592 13.871  34.366    5.5620  23.545    8.0479  44.261    7.6956  136.028 25.441  189.775 16.976  -53.74667      30.58488 
1 1 1 4   11  18 o 368.080 22.516  167.703   19.913  105.196   28.545  226.954   27.791  281.515 43.392  426.089 27.158  -144.5734      51.19039 
1 1 1 4   11  19 o 322.608 25.572  130.672   19.754  0.0000    0.0000  130.672   19.754  ?       ?       322.608 25.572  0.000000       25.57220 
1 1 1 4   11  20 o 161.898 13.641  32.218    5.2821  21.513    8.6998  38.469    6.6476  127.955 28.853  176.509 15.766  -48.55383      32.87944 
1 1 1 4   11  21 o 45.714  14.964  2.4686    1.9029  -4.3984   4.3139  4.1277    2.1203  38.595  18.138  57.007  15.149  -18.41152      23.63255 
1 1 1 4   11  22 o 85.946  25.789  9.5734    5.7762  9.5734    5.7762  0.0000    0.0000  85.946  25.789  ?       ?       0.000000       25.78949 
1 1 1 4   11  23 o 110.133 13.484  15.116    3.5106  8.1507    6.7882  17.659    4.1017  81.590  28.267  118.858 14.600  -37.26891      31.81458 
1 1 1 4   11  24 o 294.533 25.107  112.826   17.683  73.561    47.656  119.095   19.042  182.105 72.418  301.501 26.427  -119.3964      77.08935 
1 1 1 4   11  25 o 246.120 30.416  82.703    17.689  0.0000    0.0000  82.703    17.689  ?       ?       246.120 30.416  0.000000       30.41569 
1 1 1 4   12  0  o 281.532 14.390  96.261    9.7484  92.650    16.591  98.164    12.047  274.426 25.328  283.876 17.666  -9.450714      30.88038 
1 1 1 4   12  1  o 386.533 19.376  181.831   18.024  178.302   23.406  186.973   28.252  381.606 25.553  389.730 30.264  -8.123901      39.60874 
1 1 1 4   12  2  o 405.370 22.531  200.321   21.963  195.389   31.914  204.759   30.273  397.972 33.528  408.100 30.957  -10.12875      45.63361 
1 1 1 4   12  3  o 459.086 35.060  259.597   38.564  259.597   38.564  0.0000    0.0000  459.086 35.060  ?       ?       0.000000       35.05991 
1 1 1 4   12  4  o 672.275 29.785  551.891   48.222  549.989   62.129  554.772   76.479  668.503 38.661  668.094 47.730  0.4089966      61.42343 
1 1 1 4   12  5  o 313.561 18.901  119.552   14.242  121.729   21.106  117.732   19.298  315.060 28.041  310.149 26.013  4.911469       38.24819 
1 1 1 4   12  6  o 613.293 43.805  465.319   64.432  0.0000    0.0000  465.319   64.432  ?       ?       613.293 43.805  0.000000       43.80468 
1 1 1 4   12  7  o 703.606 35.096  607.260   59.429  610.343   85.090  604.324   83.038  699.401 50.738  696.376 49.719  3.025085       71.03767 
1 1 1 4   12  8  o 247.383 16.575  74.451    9.8423  78.417    14.793  71.301    13.184  252.782 24.548  241.198 22.916  11.58392       33.58187 
1 1 1 4   12  9  o 430.277 34.138  228.369   35.172  228.369   35.172  0.0000    0.0000  430.277 34.138  ?       ?       0.000000       34.13840 
1 1 1 4   12  10 o 479.750 52.793  292.242   60.137  0.0000    0.0000  292.242   60.137  ?       ?       479.750 52.793  0.000000       52.79301 
1 1 1 4   12  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   12  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   12  13 o 428.259 23.066  224.466   23.760  224.128   34.188  224.781   33.046  424.702 33.617  425.755 32.393  -1.053314      46.68393 
1 1 1 4   12  14 o 244.879 16.085  73.161    9.4566  73.028    13.912  73.276    12.893  243.085 24.020  243.926 22.134  -0.8409729     32.66305 
1 1 1 4   12  15 o 219.768 22.409  59.770    11.723  59.770    11.723  0.0000    0.0000  219.768 22.409  ?       ?       0.000000       22.40902 
1 1 1 4   12  16 o 449.315 23.372  249.116   25.266  262.693   36.121  236.110   35.355  456.590 32.991  432.101 34.169  24.48874       47.49612 
1 1 1 4   12  17 o 421.115 24.513  220.304   24.814  157.389   35.362  281.330   34.827  345.301 43.374  472.358 30.706  -127.0573      53.14276 
1 1 1 4   12  18 o 416.521 32.843  222.359   32.759  0.0000    0.0000  222.359   32.759  ?       ?       416.521 32.843  0.000000       32.84269 
1 1 1 4   12  19 o 179.830 14.455  39.776    6.2231  32.509    9.1341  46.070    8.5014  159.598 24.487  192.536 18.517  -32.93788      30.69995 
1 1 1 4   12  20 o 170.143 14.412  35.699    5.8645  20.996    9.1913  45.795    7.6163  125.445 30.621  192.246 16.571  -66.80073      34.81759 
1 1 1 4   12  21 o 139.109 21.587  24.760    7.0149  24.760    7.0149  0.0000    0.0000  139.109 21.587  ?       ?       0.000000       21.58653 
1 1 1 4   12  22 o 233.036 16.660  67.650    9.3109  45.211    14.883  82.078    11.935  180.522 35.415  255.377 19.505  -74.85463      40.43151 
1 1 1 4   12  23 o 93.905  16.076  11.230    3.5137  6.4259    6.6427  13.096    4.1403  75.499  27.754  101.118 17.599  -25.61924      32.86375 
1 1 1 4   12  24 f 80.537  15.506  8.3196    2.9055  0.0000    0.0000  8.3196    2.9055  ?       ?       80.537  15.506  0.000000       15.50597 
1 1 1 4   12  25 o 185.264 17.827  43.561    7.8753  0.0000    0.0000  43.561    7.8753  ?       ?       185.264 17.827  0.000000       17.82725 
1 1 1 4   13  0  o 181.712 17.161  40.359    7.4391  45.476    10.970  36.003    10.122  191.901 24.217  170.187 25.412  21.71419       35.10361 
1 1 1 4   13  1  f 329.689 20.076  132.305   15.904  134.461   23.348  130.438   21.722  330.797 29.546  326.094 27.858  4.703430       40.60829 
1 1 1 4   13  2  o 282.274 26.589  97.752    17.906  97.752    17.906  0.0000    0.0000  282.274 26.589  ?       ?       0.000000       26.58891 
1 1 1 4   13  3  o 623.392 24.663  472.790   37.045  481.787   53.111  464.266   51.697  626.785 35.240  615.328 34.943  11.45648       49.62760 
1 1 1 4   13  4  o 622.214 32.902  473.829   49.248  464.522   70.748  482.578   68.597  611.242 48.336  623.971 45.857  -12.72833      66.62743 
1 1 1 4   13  5  o 253.245 23.468  78.534    14.185  0.0000    0.0000  78.534    14.185  ?       ?       253.245 23.468  0.000000       23.46831 
1 1 1 4   13  6  o 444.221 23.777  240.459   25.407  244.419   37.034  236.938   34.922  445.543 34.703  438.998 33.196  6.544769       48.02359 
1 1 1 4   13  7  o 232.034 16.603  65.552    9.2390  63.581    14.106  67.033    12.227  227.032 26.216  233.923 21.905  -6.891495      34.16292 
1 1 1 4   13  8  o 544.242 42.148  368.473   54.948  368.473   54.948  0.0000    0.0000  544.242 42.148  ?       ?       0.000000       42.14763 
1 1 1 4   13  9  o 118.275 16.741  17.291    4.6470  13.307    7.0876  20.294    6.1544  102.709 27.876  127.653 20.676  -24.94460      34.70732 
1 1 1 4   13  10 o 558.179 28.430  382.091   38.186  394.845   54.841  370.089   53.201  562.910 40.627  544.844 40.741  18.06598       57.53572 
1 1 1 4   13  11 o 751.636 55.050  723.619   99.202  0.0000    0.0000  723.619   99.202  ?       ?       751.636 55.050  0.000000       55.04996 
1 1 1 4   13  12 o 265.542 17.004  85.991    10.844  96.135    16.013  77.399    14.737  279.494 23.962  250.411 24.699  29.08337       34.41225 
1 1 1 4   13  13 o 546.620 27.943  368.865   36.754  401.522   52.730  338.009   51.256  564.590 38.923  516.356 41.465  48.23413       56.87135 
1 1 1 4   13  14 o 182.509 40.013  43.681    17.144  43.681    17.144  0.0000    0.0000  182.509 40.013  ?       ?       0.000000       40.01332 
1 1 1 4   13  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   13  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   13  18 o 97.703  19.097  12.160    4.3429  16.087    5.6714  6.5929    6.7530  112.072 21.746  77.734  28.073  34.33813       35.50978 
1 1 1 4   13  19 o 91.510  14.604  10.503    3.1180  7.3544    4.3566  13.809    4.4645  75.972  22.298  104.284 18.405  -28.31206      28.91299 
1 1 1 4   13  20 o 113.533 20.735  16.560    5.4741  16.560    5.4741  0.0000    0.0000  113.533 20.735  ?       ?       0.000000       20.73533 
1 1 1 4   13  21 o 148.122 13.630  27.175    4.8195  19.722    7.5997  32.189    6.2333  121.639 26.620  160.479 16.315  -38.83967      31.22175 
1 1 1 4   13  22 o 71.954  20.733  6.7092    3.7978  4.3928    4.9474  10.032    5.9258  64.473  23.908  87.099  26.118  -22.62619      35.40796 
1 1 1 4   13  23 o 106.469 29.848  15.716    7.9794  0.0000    0.0000  15.716    7.9794  ?       ?       106.469 29.848  0.000000       29.84785 
1 1 1 4   13  24 o 51.414  16.011  3.2975    2.1998  0.0000    0.0000  3.2975    2.1998  ?       ?       51.414  16.011  0.000000       16.01076 
1 1 1 4   14  0  o 271.748 15.574  89.661    10.175  86.652    12.990  94.437    16.365  266.581 20.338  277.743 24.662  -11.16211      31.96647 
1 1 1 4   14  1  o 408.193 32.946  204.652   32.191  204.652   32.191  0.0000    0.0000  408.193 32.946  ?       ?       0.000000       32.94553 
1 1 1 4   14  2  o 710.401 28.383  615.250   48.581  587.984   69.214  641.726   68.206  690.518 41.713  722.344 39.258  -31.82660      57.28160 
1 1 1 4   14  3  o 363.124 16.108  159.928   14.086  168.355   20.760  152.739   19.175  371.653 23.254  354.032 22.552  17.62073       32.39334 
1 1 1 4   14  4  o 704.436 50.218  619.392   84.845  0.0000    0.0000  619.392   84.845  ?       ?       704.436 50.218  0.000000       50.21844 
1 1 1 4   14  5  o 678.370 40.297  568.747   65.698  570.667   117.940 567.883   79.109  661.026 75.240  674.160 48.938  -13.13342      89.75565 
1 1 1 4   14  6  o 343.692 20.277  143.880   16.751  140.345   24.758  146.864   22.747  337.467 30.725  345.974 27.458  -8.507507      41.20664 
1 1 1 4   14  7  o 371.152 30.973  169.735   27.500  169.735   27.500  0.0000    0.0000  371.152 30.973  ?       ?       0.000000       30.97264 
1 1 1 4   14  8  o 321.711 19.255  126.105   14.887  130.952   22.001  122.012   20.218  326.155 28.218  315.041 26.838  11.11383       38.94284 
1 1 1 4   14  9  f 419.727 22.849  215.202   23.066  235.277   33.510  197.127   31.797  436.507 32.021  398.978 33.314  37.52911       46.20850 
1 1 1 4   14  10 o 522.378 39.049  340.900   48.890  0.0000    0.0000  340.900   48.890  ?       ?       522.378 39.049  0.000000       39.04883 
1 1 1 4   14  11 o 267.262 17.425  87.179    11.182  85.131    16.537  88.904    15.177  262.210 26.487  268.685 23.638  -6.474762      35.50043 
1 1 1 4   14  12 o 429.771 23.395  226.911   24.182  224.921   34.972  228.733   33.474  423.599 34.496  428.015 32.640  -4.416199      47.49047 
1 1 1 4   14  13 o 751.758 44.534  727.752   80.464  782.291   98.945  621.260   138.261 768.839 53.643  632.814 93.295  136.0247       107.6171 
1 1 1 4   14  14 o 386.617 32.226  188.622   29.806  188.622   29.806  0.0000    0.0000  386.617 32.226  ?       ?       0.000000       32.22567 
1 1 1 4   14  15 o 328.622 19.309  132.979   15.252  142.027   22.255  124.966   20.943  336.254 27.658  315.217 27.805  21.03629       39.21875 
1 1 1 4   14  16 o 71.063  26.578  4.9378    6.1400  0.0000    0.0000  4.9378    6.1400  ?       ?       71.063  26.578  0.000000       26.57833 
1 1 1 4   14  17 o 189.382 17.942  44.515    8.1055  35.619    16.164  47.503    9.3684  160.596 41.421  194.997 20.192  -34.40068      46.08030 
1 1 1 4   14  18 o 265.586 22.120  88.633    14.054  4.1654    25.966  123.633   16.714  114.285 49.879  313.897 22.199  -199.6122      54.59612 
1 1 1 4   14  19 o 83.565  28.356  8.5661    6.8218  8.5661    6.8218  0.0000    0.0000  83.565  28.356  ?       ?       0.000000       28.35568 
1 1 1 4   14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   14  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   14  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   14  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   15  0  f 637.505 36.995  499.319   56.693  499.319   56.693  0.0000    0.0000  637.505 36.995  ?       ?       0.000000       36.99453 
1 1 1 4   15  1  o 469.555 29.982  269.871   33.810  270.773   41.694  268.140   57.779  468.624 37.156  461.476 52.811  7.148499       64.57217 
1 1 1 4   15  2  o 667.968 34.245  547.411   55.040  534.233   78.957  559.867   76.766  653.765 50.415  670.521 47.734  -16.75610      69.42728 
1 1 1 4   15  3  o 307.095 25.574  115.555   18.789  0.0000    0.0000  115.555   18.789  ?       ?       307.095 25.574  0.000000       25.57442 
1 1 1 4   15  4  o 554.505 25.448  375.181   33.977  387.519   56.079  368.025   42.708  558.536 41.893  547.343 32.466  11.19238       53.00043 
1 1 1 4   15  5  o 276.812 14.835  93.052    9.8779  105.570   17.576  87.273    11.942  293.368 25.056  267.582 18.602  25.78580       31.20619 
1 1 1 4   15  6  o 159.684 25.185  31.813    9.3880  31.813    9.3880  0.0000    0.0000  159.684 25.185  ?       ?       0.000000       25.18548 
1 1 1 4   15  7  o 516.478 38.686  331.704   47.887  331.704   47.887  0.0000    0.0000  516.478 38.686  ?       ?       0.000000       38.68562 
1 1 1 4   15  8  o 543.069 28.034  362.060   36.631  365.050   52.730  359.272   50.924  540.365 40.719  536.553 39.592  3.812744       56.79352 
1 1 1 4   15  9  o 428.445 32.688  227.724   33.556  0.0000    0.0000  227.724   33.556  ?       ?       428.445 32.688  0.000000       32.68761 
1 1 1 4   15  10 o 712.534 35.918  633.571   61.588  647.167   88.000  620.518   86.225  707.842 51.855  693.002 51.914  14.84021       73.37579 
1 1 1 4   15  11 f 411.014 22.599  207.521   22.338  229.144   32.728  188.661   30.566  428.376 31.874  388.043 32.938  40.33298       45.83476 
1 1 1 4   15  12 o 284.878 18.131  99.432    12.405  106.428   18.572  93.797    16.669  292.353 26.604  274.690 25.424  17.66382       36.79897 
1 1 1 4   15  13 f 194.057 25.532  47.353    11.672  47.353    11.672  0.0000    0.0000  194.057 25.532  ?       ?       0.000000       25.53158 
1 1 1 4   15  14 o 168.384 15.779  34.916    6.3398  42.638    9.6676  29.088    8.3977  184.617 22.131  151.584 23.724  33.03239       32.44425 
1 1 1 4   15  15 o 58.735  21.856  3.3403    4.1415  0.0000    0.0000  3.3403    4.1415  ?       ?       58.735  21.856  0.000000       21.85603 
1 1 1 4   15  16 o 249.577 16.763  76.828    10.042  81.298    14.782  72.997    13.684  253.812 24.424  240.633 23.870  13.17973       34.15135 
1 1 1 4   15  17 o 194.516 15.511  46.742    7.2239  43.675    10.578  49.422    9.8892  184.963 24.273  198.227 20.982  -13.26312      32.08490 
1 1 1 4   15  18 o 153.301 17.079  29.390    6.2137  27.295    7.8765  32.841    10.111  145.583 23.187  158.158 27.477  -12.57471      35.95313 
1 1 1 4   15  19 o 328.899 26.891  140.488   21.166  104.641   26.077  209.710   36.237  271.399 41.082  387.618 39.264  -116.2189      56.82769 
1 1 1 4   15  20 o 48.924  17.711  2.5336    2.6898  1.3340    3.2431  5.1775    4.8146  46.453  18.748  66.996  23.760  -20.54354      30.26602 
1 1 1 4   15  21 o 85.828  27.717  9.7088    6.5410  0.0000    0.0000  9.7088    6.5410  ?       ?       85.828  27.717  0.000000       27.71730 
1 1 1 4   15  22 o 58.374  19.607  4.1274    3.2616  0.0000    0.0000  4.1274    3.2616  ?       ?       58.374  19.607  0.000000       19.60704 
1 1 1 4   16  0  o 245.671 17.177  73.472    10.124  78.501    15.228  69.490    13.552  252.789 25.291  237.922 23.918  14.86630       34.80929 
1 1 1 4   16  1  o 335.262 17.512  136.589   14.126  128.551   18.145  148.955   22.505  324.367 23.326  348.625 26.947  -24.25797      35.64107 
1 1 1 4   16  2  o 447.311 33.836  246.652   36.269  0.0000    0.0000  246.652   36.269  ?       ?       447.311 33.836  0.000000       33.83555 
1 1 1 4   16  3  o 341.472 20.005  142.044   16.420  150.713   24.216  134.667   22.340  350.090 28.909  330.946 28.229  19.14331       40.40548 
1 1 1 4   16  4  o 537.309 27.930  353.558   36.107  338.655   52.161  367.268   50.031  521.227 41.802  544.270 38.320  -23.04333      56.70813 
1 1 1 4   16  5  o 388.789 25.549  185.180   23.848  187.788   29.759  180.497   39.869  389.954 31.888  378.266 44.509  11.68866       54.75267 
1 1 1 4   16  6  o 68.660  24.459  4.9410    5.1071  4.9410    5.1071  0.0000    0.0000  68.660  24.459  ?       ?       0.000000       24.45898 
1 1 1 4   16  7  o 198.841 16.267  48.292    7.7409  46.894    11.493  49.452    10.472  194.349 25.079  200.275 22.022  -5.925400      33.37581 
1 1 1 4   16  8  o 98.238  21.339  12.218    4.9158  11.650    6.4663  12.994    7.5665  96.075  26.846  101.601 29.262  -5.525887      39.71095 
1 1 1 4   16  9  o 551.545 41.341  385.678   54.648  0.0000    0.0000  385.678   54.648  ?       ?       551.545 41.341  0.000000       41.34118 
1 1 1 4   16  10 o 224.622 16.231  61.713    8.7427  65.859    13.084  58.368    11.751  230.392 23.868  217.029 22.767  13.36247       32.98453 
1 1 1 4   16  11 o 246.504 16.906  74.430    10.000  80.949    14.913  69.104    13.481  255.154 24.511  235.716 24.024  19.43729       34.32093 
1 1 1 4   16  12 o 198.143 26.234  49.510    12.241  49.510    12.241  0.0000    0.0000  198.143 26.234  ?       ?       0.000000       26.23402 
1 1 1 4   16  13 o 407.922 23.056  206.703   22.613  215.802   32.765  198.427   31.249  410.642 33.336  393.777 33.178  16.86505       47.03318 
1 1 1 4   16  14 o 323.554 22.830  130.658   17.718  151.746   33.721  122.616   20.825  336.041 42.515  310.809 28.055  25.23221       50.93737 
1 1 1 4   16  15 o 229.676 23.571  66.543    12.885  0.0000    0.0000  66.543    12.885  ?       ?       229.676 23.571  0.000000       23.57141 
1 1 1 4   16  16 o 252.483 17.192  78.961    10.417  84.948    15.529  74.063    14.046  258.249 25.229  241.388 24.439  16.86124       35.12495 
1 1 1 4   16  17 o 193.416 15.584  46.370    7.2156  46.294    10.832  46.429    9.6744  189.877 24.178  191.421 21.294  -1.544861      32.21815 
1 1 1 4   16  18 o 269.600 27.148  94.830    17.430  94.830    17.430  0.0000    0.0000  269.600 27.148  ?       ?       0.000000       27.14848 
1 1 1 4   16  19 o 27.982  12.898  -1.5266   2.0207  -1.0517   2.8279  -2.0221   2.8883  35.867  16.017  33.709  15.495  2.157928       22.28535 
1 1 1 4   16  20 o 64.666  21.050  5.2205    3.7682  0.0000    0.0000  5.2205    3.7682  ?       ?       64.666  21.050  0.000000       21.04963 
1 1 1 4   16  21 o 73.505  21.394  7.0782    4.0250  0.0000    0.0000  7.0782    4.0250  ?       ?       73.505  21.394  0.000000       21.39383 
1 1 1 4   17  0  o 913.563 36.463  1027.99   80.260  1033.45   114.215 1022.66   112.807 906.441 52.416  901.949 52.026  4.491943       73.85204 
1 1 1 4   17  1  o 275.591 18.942  92.594    12.526  0.0000    0.0000  92.594    12.526  ?       ?       275.591 18.942  0.000000       18.94207 
1 1 1 4   17  2  o 598.468 24.362  437.026   35.126  428.504   50.215  445.193   49.155  589.077 35.473  601.015 34.015  -11.93793      49.14645 
1 1 1 4   17  3  o 422.045 28.027  218.715   28.395  222.389   35.223  211.896   47.990  423.693 34.740  408.110 49.733  15.58255       60.66467 
1 1 1 4   17  4  o 271.655 17.789  89.958    11.603  90.161    17.409  89.797    15.563  270.252 27.045  270.316 24.101  -0.6323242E-01 36.22538 
1 1 1 4   17  5  o 544.337 41.118  371.308   53.636  371.308   53.636  0.0000    0.0000  544.337 41.118  ?       ?       0.000000       41.11818 
1 1 1 4   17  6  o 526.067 27.608  340.526   34.940  325.171   50.475  354.654   48.416  508.011 41.517  532.496 37.909  -24.48456      56.22028 
1 1 1 4   17  7  o 219.638 16.819  58.983    8.8506  58.815    13.278  59.117    11.873  217.478 25.791  218.732 22.818  -1.253708      34.43641 
1 1 1 4   17  8  o 172.046 22.366  36.829    9.0701  0.0000    0.0000  36.829    9.0701  ?       ?       172.046 22.366  0.000000       22.36567 
1 1 1 4   17  9  o 142.867 16.973  25.213    5.7401  20.040    9.4986  28.188    7.2043  124.446 31.571  150.476 20.352  -26.03089      37.56260 
1 1 1 4   17  10 o 321.741 19.378  127.186   14.982  139.993   22.048  116.198   20.422  334.710 27.527  304.531 28.094  30.17899       39.33234 
1 1 1 4   17  11 o 223.071 24.899  62.420    13.181  62.420    13.181  0.0000    0.0000  223.071 24.899  ?       ?       0.000000       24.89942 
1 1 1 4   17  12 o 353.990 24.115  156.469   20.486  161.506   25.857  147.977   33.573  356.271 30.351  332.774 42.777  23.49692       52.45064 
1 1 1 4   17  13 f 397.314 22.705  196.853   21.688  203.391   31.485  190.949   29.919  396.840 33.166  384.943 32.497  11.89740       46.43321 
1 1 1 4   17  14 o 137.793 21.707  24.148    6.9824  0.0000    0.0000  24.148    6.9824  ?       ?       137.793 21.707  0.000000       21.70659 
1 1 1 4   17  15 o 282.458 18.282  99.126    12.400  103.539   18.229  95.326    16.917  284.121 26.895  273.076 25.972  11.04514       37.38813 
1 1 1 4   17  16 o 221.963 16.938  61.290    9.0078  66.142    13.535  57.433    12.068  226.732 25.150  211.688 24.040  15.04350       34.79097 
1 1 1 4   17  17 o 440.065 37.418  267.603   39.377  267.603   39.377  0.0000    0.0000  440.065 37.418  ?       ?       0.000000       37.41764 
1 1 1 4   17  18 o 137.770 15.563  23.795    5.0860  26.171    7.3396  21.601    7.0542  142.054 22.121  128.169 23.669  13.88519       32.39721 
1 1 1 4   17  19 o 122.404 21.505  19.586    6.1231  0.0000    0.0000  19.586    6.1231  ?       ?       122.404 21.505  0.000000       21.50459 
1 1 1 4   18  0  o 253.133 24.372  78.788    14.710  0.0000    0.0000  78.788    14.710  ?       ?       253.133 24.372  0.000000       24.37192 
1 1 1 4   18  1  o 215.912 15.320  56.779    7.9339  58.543    13.545  55.858    9.7889  217.413 26.343  213.601 19.187  3.811646       32.58943 
1 1 1 4   18  2  o 546.294 28.098  366.341   36.934  369.231   53.399  363.689   51.139  543.414 41.005  539.968 39.502  3.445923       56.93713 
1 1 1 4   18  3  o 694.489 30.488  593.966   50.993  595.311   65.872  591.956   80.552  690.575 39.677  682.631 49.208  7.943420       63.21171 
1 1 1 4   18  4  o 267.259 28.289  88.655    17.976  88.655    17.976  0.0000    0.0000  267.259 28.289  ?       ?       0.000000       28.28932 
1 1 1 4   18  5  o 181.499 16.615  40.364    7.1997  43.278    11.130  38.267    9.4412  186.231 25.417  175.505 22.822  10.72571       34.15941 
1 1 1 4   18  6  o 71.988  19.743  6.5236    3.5337  8.7917    5.0012  4.2623    4.9936  83.591  23.699  65.636  24.075  17.95499       33.78194 
1 1 1 4   18  7  o 271.838 25.106  91.721    16.291  0.0000    0.0000  91.721    16.291  ?       ?       271.838 25.106  0.000000       25.10596 
1 1 1 4   18  8  o 347.513 20.724  148.541   17.308  142.835   25.378  153.502   23.666  336.649 31.594  350.561 28.200  -13.91202      42.34920 
1 1 1 4   18  9  o 67.971  21.025  5.6715    3.8004  10.354    7.2639  3.9068    4.4594  91.588  29.172  62.253  22.764  29.33520       37.00316 
1 1 1 4   18  10 o 279.680 27.827  98.784    18.540  98.784    18.540  0.0000    0.0000  279.680 27.827  ?       ?       0.000000       27.82708 
1 1 1 4   18  11 o 220.958 16.465  60.122    8.7202  62.296    13.202  58.439    11.614  222.141 25.054  215.956 22.611  6.185791       33.74838 
1 1 1 4   18  12 o 199.419 15.952  49.045    7.6158  48.608    11.509  49.385    10.158  195.600 24.938  198.411 21.552  -2.810318      32.96054 
1 1 1 4   18  13 o 267.649 24.781  90.813    15.831  0.0000    0.0000  90.813    15.831  ?       ?       267.649 24.781  0.000000       24.78091 
1 1 1 4   18  14 o 157.333 15.807  30.757    5.9228  32.898    9.0110  29.128    7.8588  159.932 24.084  151.005 22.221  8.926575       32.76905 
1 1 1 4   18  15 o 176.106 15.643  38.548    6.5817  37.459    9.8448  39.427    8.8503  170.045 24.703  176.038 21.254  -5.992905      32.58779 
1 1 1 4   18  16 o 89.171  24.731  10.520    5.5101  10.520    5.5101  0.0000    0.0000  89.171  24.731  ?       ?       0.000000       24.73129 
1 1 1 4   18  17 o 140.130 15.265  24.586    5.0810  26.760    7.7861  22.973    6.7055  143.062 23.348  133.071 21.613  9.991165       31.81581 
1 1 1 4   18  18 o 145.645 20.793  27.426    7.1041  0.0000    0.0000  27.426    7.1041  ?       ?       145.645 20.793  0.000000       20.79341 
1 1 1 4   19  0  o 323.210 21.142  127.712   16.406  0.0000    0.0000  127.712   16.406  ?       ?       323.210 21.142  0.000000       21.14161 
1 1 1 4   19  1  f 362.609 21.761  160.830   18.963  163.677   27.926  158.395   25.831  363.028 32.197  357.684 30.194  5.343475       44.13990 
1 1 1 4   19  2  f 498.051 26.902  305.207   32.227  296.255   46.727  313.328   44.505  485.041 40.266  500.445 37.100  -15.40411      54.75196 
1 1 1 4   19  3  o 790.233 59.575  824.949   112.821 824.949   112.821 0.0000    0.0000  790.233 59.575  ?       ?       0.000000       59.57502 
1 1 1 4   19  4  o 100.352 21.169  12.764    4.9672  5.0606    7.3192  19.341    6.7632  75.771  28.867  123.645 23.516  -47.87454      37.23259 
1 1 1 4   19  5  o 320.526 16.811  125.461   12.964  125.398   22.480  125.492   15.868  316.618 29.758  319.628 20.674  -3.010498      36.23443 
1 1 1 4   19  6  o 344.808 28.743  148.632   23.710  0.0000    0.0000  148.632   23.710  ?       ?       344.808 28.743  0.000000       28.74306 
1 1 1 4   19  7  o 251.900 17.753  77.930    10.727  78.442    15.969  77.509    14.481  250.019 26.878  249.352 24.365  0.6663513      36.27787 
1 1 1 4   19  8  o 328.939 19.853  133.426   15.693  151.493   23.187  118.155   21.317  347.120 27.903  305.700 29.239  41.42032       40.41676 
1 1 1 4   19  9  o 159.296 27.274  32.600    10.112  32.600    10.112  0.0000    0.0000  159.296 27.274  ?       ?       0.000000       27.27366 
1 1 1 4   19  10 o 147.755 19.293  27.341    6.7178  24.084    8.6345  32.337    10.693  136.200 27.212  157.668 29.166  -21.46765      39.88897 
1 1 1 4   19  11 o 212.282 16.457  55.663    8.3685  65.180    12.631  48.218    11.172  227.331 23.346  194.858 24.274  32.47244       33.67886 
1 1 1 4   19  12 o 35.827  16.536  -2.5658   3.3377  0.0000    0.0000  -2.5658   3.3377  ?       ?       35.827  16.536  0.000000       16.53616 
1 1 1 4   19  13 o 153.935 15.532  29.454    5.6933  37.962    8.9480  23.667    7.3799  172.694 21.958  135.277 23.446  37.41757       32.12252 
1 1 1 4   19  14 o 338.852 20.689  144.697   16.844  148.311   24.650  141.531   23.071  334.687 30.854  328.195 29.430  6.492493       42.63927 
1 1 1 4   19  15 o 160.243 25.150  33.656    9.4098  33.656    9.4098  0.0000    0.0000  160.243 25.150  ?       ?       0.000000       25.15038 
1 1 1 4   19  16 o 159.445 15.775  31.856    5.9930  35.943    8.8715  28.426    8.1281  166.398 22.673  147.233 23.669  19.16519       32.77581 
1 1 1 4   19  17 o 50.006  19.383  2.1645    3.3396  0.0000    0.0000  2.1645    3.3396  ?       ?       50.006  19.383  0.000000       19.38264 
1 1 1 4   20  0  o 443.393 21.280  240.479   22.713  247.618   29.820  230.615   35.052  447.915 27.711  429.795 34.059  18.11972       43.90834 
1 1 1 4   20  1  o 266.219 14.728  86.307    9.4288  92.591    14.890  82.102    12.182  274.167 22.700  258.737 19.649  15.42911       30.02278 
1 1 1 4   20  2  o 194.186 27.652  47.405    12.598  47.405    12.598  0.0000    0.0000  194.186 27.652  ?       ?       0.000000       27.65242 
1 1 1 4   20  3  o 505.690 31.014  319.361   37.681  321.437   65.614  318.339   46.028  489.067 56.615  500.487 38.386  -11.41934      68.40144 
1 1 1 4   20  4  o 408.741 19.913  204.983   19.591  215.132   25.846  191.277   30.037  416.496 25.831  389.750 32.209  26.74564       41.28772 
1 1 1 4   20  5  o 248.519 18.427  75.956    10.977  0.0000    0.0000  75.956    10.977  ?       ?       248.519 18.427  0.000000       18.42677 
1 1 1 4   20  6  o 122.673 17.397  18.762    5.0079  25.375    7.4649  13.350    6.7531  141.745 22.570  101.707 27.039  40.03828       35.22111 
1 1 1 4   20  7  f 109.923 18.110  15.197    4.6389  18.862    7.0380  12.382    6.1684  121.048 24.914  97.880  25.759  23.16823       35.83614 
1 1 1 4   20  8  o 137.126 29.451  24.609    9.4586  24.609    9.4586  0.0000    0.0000  137.126 29.451  ?       ?       0.000000       29.45058 
1 1 1 4   20  9  o 307.480 19.272  117.166   14.234  127.072   21.316  109.194   19.122  315.681 28.267  292.976 27.351  22.70535       39.33383 
1 1 1 4   20  10 o 107.317 18.547  14.610    4.6316  11.987    7.1630  16.495    6.0716  96.064  28.694  112.952 23.047  -16.88812      36.80359 
1 1 1 4   20  11 o 273.210 25.449  95.327    16.593  0.0000    0.0000  95.327    16.593  ?       ?       273.210 25.449  0.000000       25.44932 
1 1 1 4   20  12 o 129.319 20.424  21.377    6.1650  22.627    14.364  21.094    6.8257  127.075 41.078  127.544 23.013  -0.4690781     47.08499 
1 1 1 4   20  13 o 126.165 15.986  19.985    4.7601  22.899    7.3190  17.849    6.2664  132.393 23.772  116.803 23.041  15.58966       33.10590 
1 1 1 4   20  14 o 408.856 37.612  233.441   36.710  233.441   36.710  0.0000    0.0000  408.856 37.612  ?       ?       0.000000       37.61229 
1 1 1 4   20  15 o 61.674  19.116  4.8072    3.1399  -1.8507   4.9737  9.2187    4.0486  46.926  21.077  83.767  20.246  -36.84084      29.22532 
1 1 1 4   20  16 o 247.372 17.899  77.165    10.617  77.271    15.799  77.078    14.338  240.635 27.699  242.565 24.834  -1.930817      37.20165 
1 1 1 4   21  0  o 263.817 16.094  85.007    10.202  83.425    13.170  87.381    16.131  260.241 21.144  265.198 25.510  -4.956726      33.13326 
1 1 1 4   21  1  o 109.436 24.771  15.323    6.3915  15.323    6.3915  0.0000    0.0000  109.436 24.771  ?       ?       0.000000       24.77081 
1 1 1 4   21  2  o 187.226 14.430  42.887    6.4720  39.440    11.525  44.474    7.8217  176.232 28.026  190.151 17.225  -13.91866      32.89594 
1 1 1 4   21  3  o 170.889 17.815  36.078    7.2421  31.567    11.160  39.359    9.5186  156.289 30.673  177.355 22.754  -21.06670      38.19105 
1 1 1 4   21  4  o 279.716 25.746  98.030    17.191  0.0000    0.0000  98.030    17.191  ?       ?       279.716 25.746  0.000000       25.74615 
1 1 1 4   21  5  o 62.208  20.398  4.5959    3.5355  10.431    5.4803  0.4360    4.6272  90.108  24.536  51.487  21.729  38.62088       32.77448 
1 1 1 4   21  6  f 121.232 18.813  18.487    5.3279  23.037    8.3099  15.310    6.9427  133.389 26.737  108.432 26.701  24.95712       37.78600 
1 1 1 4   21  7  o 221.478 27.269  62.658    14.273  62.658    14.273  0.0000    0.0000  221.478 27.269  ?       ?       0.000000       27.26910 
1 1 1 4   21  8  o 209.015 17.387  54.149    8.6946  68.096    13.424  44.070    11.412  231.839 24.346  185.276 26.246  46.56244       35.79941 
1 1 1 4   21  9  o 178.788 16.852  39.726    7.1882  36.004    11.218  42.318    9.3626  165.548 29.132  182.947 21.615  -17.39801      36.27508 
1 1 1 4   21  10 o 120.776 23.681  18.991    6.6580  0.0000    0.0000  18.991    6.6580  ?       ?       120.776 23.681  0.000000       23.68083 
1 1 1 4   21  11 o 119.661 17.967  18.163    5.0302  20.509    8.0046  16.631    6.4666  123.889 27.482  112.288 24.541  11.60059       36.84454 
1 1 1 4   21  12 o 44.447  18.131  1.0382    3.0713  -2.3176   5.2734  2.7607    3.7782  47.725  21.545  54.477  20.743  -6.752022      29.90776 
1 1 1 4   21  13 o 273.714 29.727  100.220   19.329  100.220   19.329  0.0000    0.0000  273.714 29.727  ?       ?       0.000000       29.72742 
1 1 1 4   21  14 o 86.468  17.766  9.6824    3.5846  13.520    5.5643  6.9596    4.6868  100.722 23.340  73.647  23.430  27.07533       33.07151 
1 1 1 4   22  0  o 161.048 29.761  33.332    11.145  33.332    11.145  0.0000    0.0000  161.048 29.761  ?       ?       0.000000       29.76146 
1 1 1 4   22  1  o 157.100 16.141  30.433    6.0349  27.148    10.551  32.030    7.3574  144.411 31.176  160.491 19.381  -16.08047      36.70936 
1 1 1 4   22  2  o 226.882 14.896  63.051    8.1139  61.119    14.506  63.931    9.7885  219.401 28.024  227.728 17.949  -8.327164      33.27938 
1 1 1 4   22  3  o 204.817 23.340  52.672    11.335  0.0000    0.0000  52.672    11.335  ?       ?       204.817 23.340  0.000000       23.33957 
1 1 1 4   22  4  o 305.659 17.731  115.114   13.028  111.775   17.674  119.088   19.280  298.330 24.761  307.272 26.240  -8.942261      36.07896 
1 1 1 4   22  5  o 146.433 18.116  26.771    6.2679  27.474    9.7667  26.279    8.1731  144.990 28.916  143.169 24.528  1.820984       37.91795 
1 1 1 4   22  6  o 213.323 27.932  58.579    14.040  58.579    14.040  0.0000    0.0000  213.323 27.932  ?       ?       0.000000       27.93218 
1 1 1 4   22  7  f 178.980 17.673  39.906    7.5370  35.353    11.575  43.257    9.9305  163.526 30.440  184.609 22.763  -21.08319      38.00952 
1 1 1 4   22  8  f 214.897 17.764  57.531    9.1341  62.964    14.707  54.119    11.654  219.866 28.368  205.837 23.896  14.02896       37.09092 
1 1 1 4   22  9  o 169.059 21.729  36.478    8.6638  0.0000    0.0000  36.478    8.6638  ?       ?       169.059 21.729  0.000000       21.72888 
1 1 1 4   22  10 o 178.972 17.060  40.101    7.2823  42.947    10.978  37.864    9.7317  181.316 25.807  170.813 24.282  10.50255       35.43436 
1 1 1 4   22  11 o 90.554  20.332  10.709    4.3358  14.424    7.0488  8.4477    5.4991  103.314 27.697  80.794  25.338  22.52057       37.53820 
1 1 1 4   22  12 o 307.600 32.036  128.885   23.443  128.885   23.443  0.0000    0.0000  307.600 32.036  ?       ?       0.000000       32.03648 
1 1 1 4   22  13 o 252.167 20.945  81.334    12.636  87.838    16.477  72.048    19.689  257.574 26.893  223.982 37.751  33.59189       46.35038 
1 1 1 4   23  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   23  1  o 206.223 15.734  52.310    7.7744  52.573    13.861  52.189    9.3907  202.305 29.225  205.063 19.191  -2.757782      34.96294 
1 1 1 4   23  2  f 140.127 19.559  24.655    6.4369  0.0000    0.0000  24.655    6.4369  ?       ?       140.127 19.559  0.000000       19.55949 
1 1 1 4   23  3  o 120.291 20.051  18.342    5.6180  18.029    8.4229  18.594    7.5404  116.863 29.774  119.300 26.832  -2.437149      40.08101 
1 1 1 4   23  4  f 189.757 14.245  44.294    6.4781  38.162    10.408  48.171    8.2765  172.357 25.806  196.997 17.587  -24.63966      31.22945 
1 1 1 4   23  5  o 432.146 38.112  250.677   39.355  250.677   39.355  0.0000    0.0000  432.146 38.112  ?       ?       0.000000       38.11162 
1 1 1 4   23  6  o 363.838 18.945  164.825   16.583  174.871   22.080  151.825   25.118  370.812 24.807  340.717 30.870  30.09528       39.60234 
1 1 1 4   23  7  o 55.091  21.485  2.4976    4.1230  13.793    7.9209  -1.6998   4.8287  101.669 30.127  46.812  20.915  54.85618       36.67516 
1 1 1 4   23  8  o 134.809 23.199  23.627    7.2781  0.0000    0.0000  23.627    7.2781  ?       ?       134.809 23.199  0.000000       23.19897 
1 1 1 4   23  9  o 115.695 20.142  17.260    5.4217  22.152    9.5804  14.955    6.5761  126.795 31.450  105.697 25.962  21.09773       40.78167 
1 1 1 4   23  10 o 294.921 16.626  108.629   11.790  102.572   20.869  111.468   14.288  274.542 32.090  296.516 20.078  -21.97415      37.85352 
1 1 1 4   23  11 o 219.502 27.594  64.179    14.301  64.179    14.301  0.0000    0.0000  219.502 27.594  ?       ?       0.000000       27.59419 
1 1 1 4   24  0  o 150.325 19.325  28.317    6.8514  25.312    10.790  30.346    8.8685  137.810 32.891  154.029 24.682  -16.21944      41.12170 
1 1 1 4   24  1  o 318.119 22.927  126.899   17.490  0.0000    0.0000  126.899   17.490  ?       ?       318.119 22.927  0.000000       22.92721 
1 1 1 4   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   24  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   24  4  o 83.488  30.954  7.6041    8.2931  7.6041    8.2931  0.0000    0.0000  83.488  30.954  ?       ?       0.000000       30.95419 
1 1 1 4   24  5  o 144.814 18.555  26.475    6.3384  17.789    10.008  32.293    8.1906  114.181 33.870  158.878 21.939  -44.69675      40.35471 
1 1 1 4   24  6  o 140.328 15.251  24.567    5.0837  20.834    9.8641  25.918    5.9322  122.952 32.676  143.467 17.488  -20.51550      37.06113 
1 1 1 4   24  7  o 221.812 23.791  63.418    12.541  0.0000    0.0000  63.418    12.541  ?       ?       221.812 23.791  0.000000       23.79099 
1 1 1 4   24  8  o 270.102 19.418  92.199    12.578  101.099   19.778  86.154    16.299  274.404 30.361  256.006 26.766  18.39841       40.47493 
1 1 1 4   24  9  o 93.823  20.881  11.569    4.6079  16.085    7.5847  8.9272    5.8013  108.323 28.590  82.582  26.042  25.74144       38.67269 
1 1 1 4   25  0  o 92.117  28.535  10.928    6.9975  0.0000    0.0000  10.928    6.9975  ?       ?       92.117  28.535  0.000000       28.53485 
1 1 1 4   25  1  o 312.843 18.247  121.628   13.722  121.225   19.011  122.065   19.826  307.985 25.805  308.323 26.904  -0.3380127     37.27894 
1 1 1 4   25  2  o 224.636 16.205  62.573    8.7292  61.355    11.741  64.078    13.053  219.799 22.441  223.588 24.586  -3.788757      33.28765 
1 1 1 4   25  3  o 273.531 22.417  95.022    14.674  100.706   18.155  84.314    24.920  278.349 27.370  241.241 44.425  37.10823       52.17890 
1 1 1 4   25  4  o 76.982  26.251  7.2413    5.8477  6.3367    8.1550  8.1986    8.3897  79.217  30.398  84.703  31.182  -5.486374      43.54741 
1 1 1 4   25  5  o 102.303 30.660  14.167    8.1676  16.583    12.845  12.526    10.582  110.928 38.855  99.081  35.217  11.84679       52.44010 
1 1 1 4   25  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 4   25  7  o 276.963 46.365  116.911   29.907  116.911   29.907  0.0000    0.0000  276.963 46.365  ?       ?       0.000000       46.36475 
1 1 1 4   26  0  o 120.396 22.476  18.807    6.2927  12.277    10.201  22.817    7.9949  98.746  34.624  131.527 26.099  -32.78094      43.35862 
1 1 1 4   26  1  o 117.132 17.700  17.400    4.8493  27.471    10.227  14.479    5.5079  142.341 30.666  105.234 22.369  37.10684       37.95794 
1 1 1 4   26  2  o 200.338 24.474  51.944    11.592  44.038    15.389  62.312    17.624  176.770 37.236  212.315 35.644  -35.54507      51.54647 
1 1 1 4   26  3  o 74.134  30.142  4.0383    8.4546  4.0383    8.4546  0.0000    0.0000  74.134  30.142  ?       ?       0.000000       30.14232 
1 1 1 4   26  4  o 184.980 19.063  43.403    8.3915  49.146    13.654  39.916    10.638  190.126 30.798  173.727 26.176  16.39894       40.41912 
1 1 1 4   26  5  o 205.167 18.283  53.175    8.9611  0.0000    0.0000  53.175    8.9611  ?       ?       205.167 18.283  0.000000       18.28267 
1 1 1 4   27  0  o 217.236 20.753  59.972    10.752  63.749    16.040  56.890    14.489  217.353 31.484  206.145 29.992  11.20816       43.48238 
1 1 1 4   27  1  o 237.035 20.528  71.425    11.632  54.770    20.531  79.298    14.116  189.569 45.449  247.681 23.903  -58.11226      51.35175 
1 1 1 4   27  2  f 380.161 40.045  207.835   36.202  207.835   36.202  0.0000    0.0000  380.161 40.045  ?       ?       0.000000       40.04541 
1 1 1 4   27  3  o 97.868  22.355  12.682    5.1658  6.0399    9.9005  15.166    6.0554  81.777  32.843  106.600 24.097  -24.82349      40.73513 
1 1 1 4   28  0  o 198.559 22.088  50.834    10.409  45.012    15.491  55.626    14.055  176.715 37.474  202.998 29.546  -26.28252      47.72062 
1 1 1 4   28  1  o 82.891  30.736  7.9867    8.1772  7.9867    8.1772  0.0000    0.0000  82.891  30.736  ?       ?       0.000000       30.73639 
1 1 1 5   -30 8  o 242.963 35.227  81.204    20.061  0.0000    0.0000  81.204    20.061  ?       ?       242.963 35.227  0.000000       35.22667 
1 1 1 5   -30 9  o 108.256 33.367  16.034    9.5822  9.6655    13.922  21.767    13.209  97.828  39.063  123.714 39.331  -25.88593      55.43314 
1 1 1 5   -30 10 o 89.390  31.039  10.021    8.1872  7.7940    10.845  12.973    12.484  88.400  34.736  102.416 37.978  -14.01543      51.46741 
1 1 1 5   -30 11 o 126.559 29.634  21.790    8.8940  23.828    11.213  18.331    14.605  130.223 34.942  116.032 41.360  14.19135       54.14375 
1 1 1 5   -30 12 o 103.231 37.121  13.675    11.793  13.675    11.793  0.0000    0.0000  103.231 37.121  ?       ?       0.000000       37.12096 
1 1 1 5   -30 13 o 259.142 49.998  103.189   30.147  0.0000    0.0000  103.189   30.147  ?       ?       259.142 49.998  0.000000       49.99783 
1 1 1 5   -30 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -30 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -30 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -30 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -30 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 3  o 189.124 21.709  45.714    9.7326  51.151    13.112  39.042    14.524  196.493 28.468  166.168 37.140  30.32500       46.79527 
1 1 1 5   -29 4  o 170.770 19.177  36.899    7.7697  43.348    10.188  27.933    12.012  183.224 23.577  140.991 35.358  42.23239       42.49779 
1 1 1 5   -29 5  o 154.204 20.830  30.397    7.5564  30.592    8.2485  29.381    18.845  153.842 22.906  140.159 47.131  13.68280       52.40218 
1 1 1 5   -29 6  o 58.980  25.271  0.4006    6.4240  8.4705    8.3886  -11.0428  9.9893  85.423  31.224  56.247  26.777  29.17540       41.13304 
1 1 1 5   -29 7  o 108.492 37.306  15.647    11.815  0.0000    0.0000  15.647    11.815  ?       ?       108.492 37.306  0.000000       37.30556 
1 1 1 5   -29 8  o 261.463 24.522  87.789    15.298  88.839    27.969  87.341    18.275  242.628 49.428  257.073 30.009  -14.44547      57.82442 
1 1 1 5   -29 9  o 173.937 23.278  38.899    9.5300  40.751    11.928  35.632    15.846  175.179 29.234  157.061 41.263  18.11746       50.56897 
1 1 1 5   -29 10 o 66.479  28.347  0.9611    8.0134  -4.4125   10.701  7.8207    12.091  67.048  30.438  91.621  36.463  -24.57360      47.49731 
1 1 1 5   -29 11 o 89.623  35.498  7.5249    11.408  7.5249    11.408  0.0000    0.0000  89.623  35.498  ?       ?       0.000000       35.49820 
1 1 1 5   -29 12 o 53.742  24.620  -4.2382   7.2094  0.1300    9.7497  -9.5084   10.709  70.894  30.757  60.752  28.560  10.14191       41.97174 
1 1 1 5   -29 13 o 208.747 20.621  55.094    10.257  45.524    13.281  69.238    16.146  184.488 30.911  228.909 29.932  -44.42189      43.02812 
1 1 1 5   -29 14 o 173.161 42.776  43.636    17.777  0.0000    0.0000  43.636    17.777  ?       ?       173.161 42.776  0.000000       42.77620 
1 1 1 5   -29 15 o 225.783 24.568  65.605    13.176  62.666    17.181  69.801    20.532  214.606 34.317  222.736 39.635  -8.130234      52.42664 
1 1 1 5   -29 16 o 193.982 26.029  49.002    11.883  46.537    15.968  52.059    17.788  182.175 37.555  191.379 39.798  -9.203949      54.71970 
1 1 1 5   -29 17 o 177.989 29.168  42.174    12.100  42.174    12.100  0.0000    0.0000  177.989 29.168  ?       ?       0.000000       29.16755 
1 1 1 5   -29 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -29 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -28 0  o 126.357 33.792  22.241    10.508  0.0000    0.0000  22.241    10.508  ?       ?       126.357 33.792  0.000000       33.79213 
1 1 1 5   -28 1  o 164.723 21.838  34.803    8.4708  47.000    12.242  23.599    11.733  188.739 27.689  129.378 36.167  59.36153       45.54888 
1 1 1 5   -28 2  o 178.018 21.897  40.542    9.2128  51.403    12.966  29.467    13.093  197.483 27.977  144.128 37.332  53.35541       46.65204 
1 1 1 5   -28 3  o 147.802 20.053  27.791    6.9710  26.627    8.3933  30.380    12.516  142.554 25.315  147.596 35.550  -5.041809      43.64262 
1 1 1 5   -28 4  o 59.032  25.832  -0.8009   7.0043  -1.7121   7.4653  5.9014    20.246  59.204  26.255  104.344 44.788  -45.14059      51.91617 
1 1 1 5   -28 5  o 278.717 21.075  97.863    14.076  94.058    19.045  102.445   20.897  267.637 29.990  278.161 31.681  -10.52493      43.62422 
1 1 1 5   -28 6  o 95.211  34.346  10.847    10.105  0.0000    0.0000  10.847    10.105  ?       ?       95.211  34.346  0.000000       34.34553 
1 1 1 5   -28 7  o 253.151 25.415  82.189    15.323  78.942    24.916  84.164    19.431  233.710 45.798  251.503 32.782  -17.79350      56.32098 
1 1 1 5   -28 8  o 192.704 19.945  46.730    9.1452  44.207    12.706  49.442    13.174  182.973 29.786  194.112 28.998  -11.13843      41.57063 
1 1 1 5   -28 9  o 52.079  24.098  -5.2444   7.1540  1.4533    9.5292  -13.8950  10.830  72.911  30.995  56.900  27.301  16.01134       41.30381 
1 1 1 5   -28 10 o 243.550 22.446  75.049    13.050  75.049    13.050  0.0000    0.0000  243.550 22.446  ?       ?       0.000000       22.44620 
1 1 1 5   -28 11 o 188.820 19.298  44.734    8.6738  50.467    11.152  35.956    13.800  198.844 23.696  161.648 36.257  37.19547       43.31341 
1 1 1 5   -28 12 o 124.289 29.454  20.657    8.7022  21.811    11.295  18.970    13.650  126.106 35.568  118.998 40.112  7.108925       53.61026 
1 1 1 5   -28 13 o 117.062 38.706  18.386    12.720  0.0000    0.0000  18.386    12.720  ?       ?       117.062 38.706  0.000000       38.70600 
1 1 1 5   -28 14 o 127.462 27.439  21.503    8.1935  25.698    11.235  16.736    11.976  137.046 34.095  112.428 37.568  24.61771       50.73258 
1 1 1 5   -28 15 o 213.219 17.970  56.710    9.1644  49.466    11.545  69.050    15.069  196.116 24.948  230.677 27.605  -34.56018      37.20786 
1 1 1 5   -28 16 o 219.523 27.228  62.561    14.121  62.561    14.121  0.0000    0.0000  219.523 27.228  ?       ?       0.000000       27.22783 
1 1 1 5   -28 17 o 254.212 20.917  81.447    12.724  86.389    15.548  71.429    22.138  259.487 25.134  224.061 42.480  35.42610       49.35877 
1 1 1 5   -28 18 o 91.518  32.557  10.144    9.0459  -2.6522   11.025  36.509    15.825  70.684  31.591  159.506 40.903  -88.82245      51.68195 
1 1 1 5   -28 19 o 173.597 45.349  44.733    19.211  0.0000    0.0000  44.733    19.211  ?       ?       173.597 45.349  0.000000       45.34877 
1 1 1 5   -28 20 o 74.707  30.581  3.7228    8.7742  -7.4635   11.645  18.416    13.346  66.211  30.675  116.192 39.657  -49.98109      50.13602 
1 1 1 5   -28 21 o 165.179 29.784  36.630    11.440  23.354    15.151  54.242    17.450  127.680 42.243  196.056 38.241  -68.37590      56.98136 
1 1 1 5   -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -27 0  o 387.713 15.590  185.761   14.563  182.777   17.746  191.914   25.485  382.242 19.292  384.765 27.619  -2.522980      33.68965 
1 1 1 5   -27 1  f 150.137 22.234  28.902    7.8158  44.005    11.370  15.370    10.762  183.943 26.355  107.701 35.602  76.24174       44.29509 
1 1 1 5   -27 2  o 113.733 25.465  17.043    6.8179  23.026    10.036  11.917    9.2906  130.195 32.129  97.058  33.089  33.13716       46.12118 
1 1 1 5   -27 3  o 402.535 27.413  208.305   26.482  208.305   26.482  0.0000    0.0000  402.535 27.413  ?       ?       0.000000       27.41323 
1 1 1 5   -27 4  o 161.065 18.617  32.553    7.1063  39.354    8.9756  21.129    11.633  176.221 21.545  124.237 36.430  51.98453       42.32396 
1 1 1 5   -27 5  o 106.025 30.354  14.917    8.1650  21.428    12.305  9.7966    10.914  125.219 37.657  94.519  35.417  30.70055       51.69574 
1 1 1 5   -27 6  o 63.714  26.422  1.7836    6.6637  -6.8010   10.422  7.7206    8.6668  63.437  29.259  84.983  31.618  -21.54564      43.07877 
1 1 1 5   -27 7  o 382.343 17.230  180.503   15.864  151.543   23.622  204.292   21.410  343.444 28.753  403.982 22.035  -60.53726      36.22536 
1 1 1 5   -27 8  o 285.241 18.022  100.785   12.347  89.434    16.125  116.870   19.196  265.254 25.494  302.904 26.516  -37.64972      36.78398 
1 1 1 5   -27 9  o 108.357 33.785  15.384    9.7916  15.384    9.7916  0.0000    0.0000  108.357 33.785  ?       ?       0.000000       33.78495 
1 1 1 5   -27 10 o 159.036 24.428  32.385    9.0799  37.684    12.615  26.689    13.079  168.628 32.160  139.658 37.853  28.97061       49.67038 
1 1 1 5   -27 11 o 290.576 21.848  105.691   15.215  104.587   21.053  106.898   22.014  283.908 31.230  286.303 32.418  -2.395996      45.01357 
1 1 1 5   -27 12 o 175.820 33.543  41.168    13.719  0.0000    0.0000  41.168    13.719  ?       ?       175.820 33.543  0.000000       33.54284 
1 1 1 5   -27 13 o 409.165 20.425  208.229   20.113  214.409   27.228  200.809   29.838  410.245 27.653  393.800 31.651  16.44473       42.02906 
1 1 1 5   -27 14 o 267.925 18.971  89.188    12.192  88.283    15.624  90.596    19.496  263.933 24.811  263.870 31.206  0.6323242E-01  39.86773 
1 1 1 5   -27 15 o 71.490  30.936  -0.0595   9.8129  -0.0595   9.8129  0.0000    0.0000  71.490  30.936  ?       ?       0.000000       30.93622 
1 1 1 5   -27 16 o 467.371 24.364  275.568   27.396  257.505   34.332  307.236   45.457  444.689 32.197  476.914 39.844  -32.22458      51.22692 
1 1 1 5   -27 17 o 167.437 34.041  37.794    13.291  35.715    19.460  39.613    18.197  156.920 47.392  166.263 44.470  -9.343140      64.98843 
1 1 1 5   -27 18 o 86.377  36.550  3.1164    13.149  0.0000    0.0000  3.1164    13.149  ?       ?       86.377  36.550  0.000000       36.55017 
1 1 1 5   -27 19 o 154.156 28.670  31.383    10.277  29.678    14.293  33.208    14.789  145.196 39.660  153.575 39.624  -8.379044      56.06229 
1 1 1 5   -27 20 o 120.624 33.639  19.883    10.164  29.529    13.461  7.0872    15.502  145.071 37.990  97.589  40.370  47.48261       55.43489 
1 1 1 5   -27 21 o 87.016  32.868  8.1683    9.4399  19.853    11.963  -11.1156  15.368  119.875 37.338  73.937  34.583  45.93826       50.89294 
1 1 1 5   -27 22 o 70.236  31.561  -3.1611   11.168  -3.1611   11.168  0.0000    0.0000  70.236  31.561  ?       ?       0.000000       31.56144 
1 1 1 5   -27 23 o 183.770 23.649  43.586    10.249  66.612    13.914  16.266    15.155  226.351 25.928  112.483 41.818  113.8682       49.20422 
1 1 1 5   -27 24 o 138.056 28.585  25.696    9.2136  34.366    11.437  9.6635    15.552  158.935 30.919  100.347 40.851  58.58739       51.23293 
1 1 1 5   -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -26 0  o 207.850 15.585  53.443    7.7637  87.006    11.112  21.430    10.852  264.713 17.485  125.191 34.703  139.5228       38.85862 
1 1 1 5   -26 1  o 178.421 16.824  39.573    7.1612  54.017    11.018  29.009    9.4228  206.564 22.455  148.933 27.209  57.63084       35.27824 
1 1 1 5   -26 2  o 345.506 24.686  151.028   20.455  151.028   20.455  0.0000    0.0000  345.506 24.686  ?       ?       0.000000       24.68559 
1 1 1 5   -26 3  o 288.082 20.381  103.471   14.084  105.054   19.776  101.842   20.062  285.706 29.075  280.668 30.076  5.037476       41.83227 
1 1 1 5   -26 4  o 498.158 21.403  308.935   25.681  320.645   36.108  296.947   36.533  500.279 30.034  479.793 31.717  20.48566       43.68097 
1 1 1 5   -26 5  o 301.435 21.506  113.354   15.548  0.0000    0.0000  113.354   15.548  ?       ?       301.435 21.506  0.000000       21.50606 
1 1 1 5   -26 6  o 368.382 23.177  169.701   20.508  172.211   28.590  167.041   29.434  364.897 32.804  358.121 34.469  6.776215       47.58365 
1 1 1 5   -26 7  o 282.816 21.377  99.646    14.488  91.465    19.768  109.141   21.296  266.208 31.359  291.408 30.733  -25.19907      43.90755 
1 1 1 5   -26 8  o 258.076 30.084  85.504    18.393  85.504    18.393  0.0000    0.0000  258.076 30.084  ?       ?       0.000000       30.08438 
1 1 1 5   -26 9  o 482.753 28.006  294.625   32.500  323.338   64.369  284.801   37.652  473.709 57.457  470.190 33.387  3.519226       66.45279 
1 1 1 5   -26 10 o 333.826 15.350  136.572   12.338  135.906   17.248  137.269   17.657  330.539 21.735  332.007 22.156  -1.468719      31.03660 
1 1 1 5   -26 11 f 123.639 30.048  20.107    8.8802  0.0000    0.0000  20.107    8.8802  ?       ?       123.639 30.048  0.000000       30.04817 
1 1 1 5   -26 12 o 145.055 23.310  26.764    7.8867  35.048    10.216  14.546    12.408  165.353 26.485  109.358 38.196  55.99455       46.47976 
1 1 1 5   -26 13 o 253.895 17.066  79.437    10.400  79.402    13.239  79.493    16.807  252.168 21.966  249.593 28.397  2.575180       35.90101 
1 1 1 5   -26 14 o 186.297 29.303  44.856    12.745  44.856    12.745  0.0000    0.0000  186.297 29.303  ?       ?       0.000000       29.30276 
1 1 1 5   -26 15 f 129.582 32.708  22.342    10.232  23.901    11.046  12.920    27.156  133.697 34.114  127.830 53.203  5.867317       63.20075 
1 1 1 5   -26 16 o 162.035 24.935  33.559    9.4419  11.985    12.636  60.836    14.208  103.415 38.233  218.005 27.614  -114.5898      47.16237 
1 1 1 5   -26 17 o 513.941 36.955  347.672   45.547  0.0000    0.0000  347.672   45.547  ?       ?       513.941 36.955  0.000000       36.95493 
1 1 1 5   -26 18 o 378.271 27.315  182.010   24.777  127.319   44.656  206.335   29.782  282.288 66.608  399.913 31.090  -117.6245      73.50648 
1 1 1 5   -26 19 o 253.729 21.223  80.634    12.882  85.022    16.522  73.831    20.570  257.815 26.942  233.987 37.694  23.82797       46.33305 
1 1 1 5   -26 20 o 58.198  26.550  -4.5177   8.2691  -6.4329   10.622  -1.5715   13.174  64.629  29.710  79.539  35.094  -14.90941      45.98178 
1 1 1 5   -26 21 o 215.956 28.321  60.612    14.410  60.612    14.410  0.0000    0.0000  215.956 28.321  ?       ?       0.000000       28.32057 
1 1 1 5   -26 22 o 127.934 30.220  22.012    9.1841  35.343    12.791  7.8257    13.195  161.104 33.959  94.367  37.910  66.73786       50.89558 
1 1 1 5   -26 23 o 67.836  29.203  0.4746    8.6561  10.414    11.108  -14.8952  13.813  95.461  35.739  65.816  31.375  29.64528       47.55736 
1 1 1 5   -26 24 o 79.580  34.539  0.8780    12.304  0.0000    0.0000  0.8780    12.304  ?       ?       79.580  34.539  0.000000       34.53850 
1 1 1 5   -26 25 o 117.385 31.003  18.894    8.9150  16.812    11.126  22.629    14.901  110.801 36.177  125.781 41.904  -14.98009      55.35933 
1 1 1 5   -26 26 o 60.839  27.138  -1.9717   8.0942  -5.1827   11.027  1.7802    11.919  66.556  30.475  79.384  34.223  -12.82796      45.82507 
1 1 1 5   -26 27 o 156.878 37.957  35.843    14.219  35.843    14.219  0.0000    0.0000  156.878 37.957  ?       ?       0.000000       37.95734 
1 1 1 5   -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -26 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -25 0  o 91.120  25.737  10.761    5.9097  8.8090    8.8802  12.313    7.9176  88.617  32.166  97.761  30.364  -9.144058      44.23377 
1 1 1 5   -25 1  o 137.303 26.463  24.454    8.4539  24.454    8.4539  0.0000    0.0000  137.303 26.463  ?       ?       0.000000       26.46278 
1 1 1 5   -25 2  o 307.385 16.058  116.092   11.876  117.695   16.820  114.499   16.769  306.774 22.875  302.436 23.143  4.338318       32.54011 
1 1 1 5   -25 3  o 83.817  26.761  8.7111    6.1097  8.1075    8.9561  9.2365    8.3559  87.354  32.207  89.262  31.333  -1.908859      44.93373 
1 1 1 5   -25 4  o 152.717 24.677  29.729    8.7880  0.0000    0.0000  29.729    8.7880  ?       ?       152.717 24.677  0.000000       24.67659 
1 1 1 5   -25 5  o 209.781 17.899  54.372    8.9785  56.245    14.358  53.169    11.505  209.572 29.168  205.711 23.593  3.861542       37.51528 
1 1 1 5   -25 6  o 88.816  27.295  9.9297    6.4178  10.641    8.6690  9.0677    9.5467  94.163  31.965  91.406  33.325  2.756615       46.17720 
1 1 1 5   -25 7  o 67.791  29.485  -0.8950   9.0073  -0.8950   9.0073  0.0000    0.0000  67.791  29.485  ?       ?       0.000000       29.48531 
1 1 1 5   -25 8  o 85.256  28.033  8.8110    6.6753  11.064    8.4967  5.1774    10.789  95.259  31.639  85.481  34.301  9.778305       46.66498 
1 1 1 5   -25 9  o 199.661 20.272  49.536    9.6366  48.186    12.619  51.424    14.925  194.561 27.643  199.417 32.090  -4.855377      42.35484 
1 1 1 5   -25 10 o 91.613  34.185  8.5900    10.146  0.0000    0.0000  8.5900    10.146  ?       ?       91.613  34.185  0.000000       34.18541 
1 1 1 5   -25 11 o 119.968 29.971  18.797    8.6549  21.510    11.683  15.496    12.885  127.677 36.228  112.892 38.952  14.78472       53.19571 
1 1 1 5   -25 12 o 263.227 22.259  86.186    14.013  84.519    18.857  88.243    20.942  257.164 30.997  261.427 33.984  -4.262756      45.99670 
1 1 1 5   -25 13 o 233.940 24.775  68.713    13.780  72.468    16.820  61.049    24.032  238.296 29.893  209.736 48.439  28.55995       56.92028 
1 1 1 5   -25 14 o 332.125 23.988  137.587   19.104  145.157   25.142  127.245   29.388  337.509 31.209  310.603 40.127  26.90515       50.83489 
1 1 1 5   -25 15 o 60.598  26.866  -2.2062   7.8112  -9.1911   9.8463  9.6538    12.830  58.855  27.578  99.500  38.142  -40.64582      47.06759 
1 1 1 5   -25 16 o 278.705 24.539  97.379    16.343  111.442   27.793  89.947    20.205  289.374 40.923  264.219 32.349  25.15549       52.16475 
1 1 1 5   -25 17 o 295.405 30.981  111.817   21.767  0.0000    0.0000  111.817   21.767  ?       ?       295.405 30.981  0.000000       30.98102 
1 1 1 5   -25 18 o 98.269  30.262  12.350    7.8841  12.883    10.286  11.591    12.275  102.414 34.819  102.240 37.704  0.1742325      51.32164 
1 1 1 5   -25 19 o 74.836  30.065  3.8825    8.2987  3.5721    10.847  4.3205    12.887  81.874  33.810  88.800  36.777  -6.926643      49.95683 
1 1 1 5   -25 20 o 540.280 34.603  380.221   44.898  380.221   44.898  0.0000    0.0000  540.280 34.603  ?       ?       0.000000       34.60330 
1 1 1 5   -25 21 o 282.657 17.963  98.912    12.195  110.865   15.260  77.789    20.285  297.806 21.366  241.663 35.855  56.14302       41.73806 
1 1 1 5   -25 22 o 317.876 16.953  124.836   12.963  107.008   17.381  147.181   19.459  290.298 25.045  341.566 23.745  -51.26770      34.51230 
1 1 1 5   -25 23 o 297.241 32.766  116.622   23.124  0.0000    0.0000  116.622   23.124  ?       ?       297.241 32.766  0.000000       32.76595 
1 1 1 5   -25 24 o 138.452 27.584  25.357    8.8963  19.923    10.943  35.951    15.279  120.509 35.331  159.299 39.835  -38.78941      53.24594 
1 1 1 5   -25 25 o 143.513 26.464  27.154    8.8314  34.214    12.418  19.929    12.562  157.903 33.607  119.871 38.384  38.03128       51.01715 
1 1 1 5   -25 26 o 216.133 28.497  61.723    14.508  61.723    14.508  0.0000    0.0000  216.133 28.497  ?       ?       0.000000       28.49702 
1 1 1 5   -25 27 o 92.279  32.083  10.846    8.7487  0.5214    12.104  22.138    12.659  77.951  34.038  124.351 38.357  -46.39927      51.28176 
1 1 1 5   -25 28 o 254.505 22.700  83.387    13.801  87.330    17.309  76.506    22.868  256.068 28.481  226.355 43.425  29.71246       51.93124 
1 1 1 5   -25 29 o 84.521  36.060  3.9439    12.981  0.0000    0.0000  3.9439    12.981  ?       ?       84.521  36.060  0.000000       36.06039 
1 1 1 5   -25 30 o 81.485  31.543  7.1460    8.8359  7.9176    10.755  5.5434    15.499  86.966  34.461  91.703  39.271  -4.737343      52.24699 
1 1 1 5   -24 0  o 425.352 35.676  234.923   36.298  234.923   36.298  0.0000    0.0000  425.352 35.676  ?       ?       0.000000       35.67595 
1 1 1 5   -24 1  o 55.170  22.580  1.4530    4.7824  0.9839    7.3224  1.8021    6.3155  64.936  27.366  62.832  25.857  2.103451       37.64956 
1 1 1 5   -24 2  o 339.551 18.723  141.972   15.289  153.963   19.468  122.674   24.697  351.888 23.042  308.801 33.672  43.08691       40.80135 
1 1 1 5   -24 3  o 136.501 31.524  24.408    10.179  0.0000    0.0000  24.408    10.179  ?       ?       136.501 31.524  0.000000       31.52368 
1 1 1 5   -24 4  o 362.872 19.208  162.027   16.768  138.276   26.527  177.832   21.639  328.543 33.931  378.311 23.814  -49.76883      41.45353 
1 1 1 5   -24 5  o 439.442 25.059  240.178   26.476  260.958   37.438  219.390   37.446  452.249 34.551  412.110 38.067  40.13980       51.40881 
1 1 1 5   -24 6  o 293.032 29.724  108.455   20.738  108.455   20.738  0.0000    0.0000  293.032 29.724  ?       ?       0.000000       29.72394 
1 1 1 5   -24 7  o 328.062 16.711  131.719   13.192  123.391   19.682  138.511   17.776  314.377 26.169  334.742 22.120  -20.36533      34.26481 
1 1 1 5   -24 8  o 96.204  29.024  11.678    7.3016  19.389    10.927  5.4584    9.8142  122.181 35.158  83.778  33.006  38.40340       48.22303 
1 1 1 5   -24 9  o 157.641 31.511  32.157    11.573  0.0000    0.0000  32.157    11.573  ?       ?       157.641 31.511  0.000000       31.51106 
1 1 1 5   -24 10 o 182.376 19.250  41.160    8.3482  45.959    11.185  35.123    12.544  191.373 24.790  164.570 32.725  26.80247       41.05493 
1 1 1 5   -24 11 o 521.914 20.989  334.976   26.393  339.467   39.863  331.470   35.217  519.190 31.957  515.249 28.421  3.940674       42.76734 
1 1 1 5   -24 12 o 311.139 16.718  118.476   12.512  128.032   18.322  110.126   17.127  321.285 23.791  297.768 24.028  23.51694       33.81303 
1 1 1 5   -24 13 o 164.904 26.510  34.523    10.197  34.523    10.197  0.0000    0.0000  164.904 26.510  ?       ?       0.000000       26.51036 
1 1 1 5   -24 14 o 106.863 27.704  14.746    7.2062  15.096    9.1240  14.164    11.749  108.583 32.373  108.657 37.205  -0.7419586E-01 49.31775 
1 1 1 5   -24 15 o 420.331 17.525  216.440   17.745  155.697   25.375  274.579   24.825  351.183 30.222  471.648 21.861  -120.4655      37.30013 
1 1 1 5   -24 16 o 691.973 35.935  612.795   59.827  0.0000    0.0000  612.795   59.827  ?       ?       691.973 35.935  0.000000       35.93486 
1 1 1 5   -24 17 o 419.937 21.152  217.871   21.376  207.457   28.615  231.018   32.153  405.434 29.435  426.656 31.436  -21.22198      43.06531 
1 1 1 5   -24 18 o 144.317 27.683  26.878    9.2944  25.797    11.776  28.664    15.135  139.392 35.038  145.782 41.192  -6.390640      54.07826 
1 1 1 5   -24 19 o 346.550 25.756  150.722   21.395  150.722   21.395  0.0000    0.0000  346.550 25.756  ?       ?       0.000000       25.75583 
1 1 1 5   -24 20 o 212.985 19.606  56.358    9.9685  64.354    12.721  43.635    16.047  226.321 23.629  180.204 38.078  46.11646       44.81416 
1 1 1 5   -24 21 o 235.137 18.422  68.464    10.374  65.880    14.387  71.263    14.974  227.535 26.697  236.768 26.659  -9.232803      37.72849 
1 1 1 5   -24 22 o 259.268 34.088  88.237    20.820  0.0000    0.0000  88.237    20.820  ?       ?       259.268 34.088  0.000000       34.08788 
1 1 1 5   -24 23 o 231.594 21.421  67.298    11.841  60.153    15.435  77.521    18.461  214.672 30.650  243.221 32.233  -28.54909      44.47935 
1 1 1 5   -24 24 o 261.535 20.554  85.643    12.874  91.579    20.014  81.453    16.814  264.013 32.056  251.110 28.223  12.90331       42.70919 
1 1 1 5   -24 25 o 240.026 25.970  74.094    14.810  62.532    18.355  95.657    25.068  213.871 36.881  262.166 40.943  -48.29495      55.10509 
1 1 1 5   -24 26 o 87.790  35.090  6.8133    11.245  8.3745    12.196  -2.0403   29.044  92.957  36.741  110.415 50.132  -17.45764      62.15434 
1 1 1 5   -24 27 o 147.667 32.843  30.049    11.406  27.212    15.577  33.329    16.748  136.378 42.626  149.730 43.658  -13.35213      61.01629 
1 1 1 5   -24 28 o 96.164  33.642  11.892    9.6276  15.963    14.971  9.0204    12.572  110.914 41.499  93.908  37.243  17.00594       55.76024 
1 1 1 5   -24 29 o 95.798  37.454  10.283    12.555  -16.3268  21.872  23.361    15.333  83.775  39.807  125.799 42.513  -42.02349      58.24077 
1 1 1 5   -24 30 o 138.003 29.744  26.336    9.6175  20.860    13.757  31.571    13.450  119.058 40.269  146.193 37.824  -27.13427      55.24694 
1 1 1 5   -24 31 o 103.935 33.876  15.175    9.7576  10.809    12.270  22.687    16.094  95.298  37.093  122.342 43.436  -27.04444      57.11897 
1 1 1 5   -23 0  o 152.536 19.866  29.049    7.1422  37.607    10.258  20.997    9.9503  172.281 25.426  126.491 32.433  45.79006       41.21132 
1 1 1 5   -23 1  f 154.687 14.482  29.394    5.3455  30.812    7.5159  27.943    7.6043  157.142 20.284  149.158 21.757  7.984039       29.74581 
1 1 1 5   -23 2  o 537.287 34.128  366.181   44.040  0.0000    0.0000  366.181   44.040  ?       ?       537.287 34.128  0.000000       34.12775 
1 1 1 5   -23 3  o 155.328 17.653  29.834    6.5024  27.549    8.1861  33.741    10.704  147.752 23.754  162.581 28.298  -14.82863      36.94606 
1 1 1 5   -23 4  o 468.189 25.800  271.706   29.050  274.594   41.069  268.814   41.096  464.416 36.933  459.180 37.395  5.236603       52.55868 
1 1 1 5   -23 5  o 163.847 30.781  34.451    11.729  34.451    11.729  0.0000    0.0000  163.847 30.781  ?       ?       0.000000       30.78141 
1 1 1 5   -23 6  o 236.807 15.670  68.535    8.9084  72.001    13.148  65.593    12.112  241.121 22.860  230.251 22.059  10.86980       31.76716 
1 1 1 5   -23 7  o 161.943 22.712  32.775    8.6357  27.533    12.156  38.117    12.271  145.388 35.045  172.780 30.533  -27.39134      46.48030 
1 1 1 5   -23 8  o 580.379 44.823  434.487   62.318  0.0000    0.0000  434.487   62.318  ?       ?       580.379 44.823  0.000000       44.82252 
1 1 1 5   -23 9  o 242.521 18.169  72.120    10.561  84.915    17.152  64.308    13.402  260.768 27.666  227.361 24.819  33.40730       37.16714 
1 1 1 5   -23 10 o 291.464 16.735  103.774   11.726  106.873   16.865  100.873   16.316  294.002 23.968  285.602 23.881  8.400238       33.83432 
1 1 1 5   -23 11 o 407.181 21.422  203.555   20.985  192.242   26.489  222.622   34.388  393.301 28.082  420.574 34.161  -27.27292      44.22182 
1 1 1 5   -23 12 o 317.724 25.270  125.067   19.224  125.067   19.224  0.0000    0.0000  317.724 25.270  ?       ?       0.000000       25.26998 
1 1 1 5   -23 13 o 262.305 21.696  84.875    13.617  91.983    18.483  76.438    20.137  271.046 28.680  244.600 35.105  26.44586       45.33051 
1 1 1 5   -23 14 o 154.413 25.731  30.156    9.2551  33.231    11.704  25.024    15.120  160.766 31.280  138.809 41.742  21.95686       52.16183 
1 1 1 5   -23 15 o 424.846 37.939  230.388   38.504  0.0000    0.0000  230.388   38.504  ?       ?       424.846 37.939  0.000000       37.93887 
1 1 1 5   -23 16 o 447.334 20.914  245.951   22.525  236.836   27.032  266.656   40.741  436.945 25.739  457.199 37.232  -20.25470      45.26276 
1 1 1 5   -23 17 o 341.744 18.999  143.385   15.614  144.043   18.628  141.829   28.631  341.303 22.736  332.704 36.229  8.598480       42.77272 
1 1 1 5   -23 18 o 102.569 34.923  12.583    10.349  12.583    10.349  0.0000    0.0000  102.569 34.923  ?       ?       0.000000       34.92291 
1 1 1 5   -23 19 o 474.470 20.648  277.452   23.595  349.271   35.468  220.436   31.602  528.063 27.920  417.016 31.626  111.0473       42.18679 
1 1 1 5   -23 20 o 316.318 19.105  123.346   14.522  123.665   18.648  122.856   23.146  314.531 24.758  310.358 31.319  4.173523       39.92286 
1 1 1 5   -23 21 o 210.465 35.694  58.273    17.489  0.0000    0.0000  58.273    17.489  ?       ?       210.465 35.694  0.000000       35.69421 
1 1 1 5   -23 22 f 286.002 20.266  101.480   13.902  95.532    18.366  109.463   21.276  274.046 28.159  292.211 30.612  -18.16556      41.59378 
1 1 1 5   -23 23 o 299.492 19.477  111.199   14.006  105.640   22.368  114.784   17.964  284.959 33.131  301.840 24.871  -16.88092      41.42758 
1 1 1 5   -23 24 o 183.973 25.804  43.366    11.146  54.798    15.280  30.363    16.296  204.266 32.038  147.480 43.082  56.78537       53.68826 
1 1 1 5   -23 25 o 244.199 27.819  76.843    16.109  76.843    16.109  0.0000    0.0000  244.199 27.819  ?       ?       0.000000       27.81902 
1 1 1 5   -23 26 o 166.269 29.410  36.535    11.374  28.544    14.964  47.469    17.503  141.974 41.229  183.686 40.554  -41.71227      57.83134 
1 1 1 5   -23 27 o 271.917 19.624  92.771    12.796  91.584    14.879  96.142    25.075  268.163 23.210  261.288 41.107  6.874725       47.20692 
1 1 1 5   -23 28 o 158.874 44.765  37.924    17.901  0.0000    0.0000  37.924    17.901  ?       ?       158.874 44.765  0.000000       44.76550 
1 1 1 5   -23 29 o 89.271  31.259  10.019    8.3131  9.6202    9.7270  11.099    16.011  90.271  33.513  103.072 41.636  -12.80123      53.44780 
1 1 1 5   -23 30 o 83.154  30.993  7.9772    8.3349  5.6354    10.353  12.290    14.050  81.956  33.344  101.683 39.660  -19.72649      51.81405 
1 1 1 5   -23 31 o 72.780  32.569  -1.6139   11.757  -1.6139   11.757  0.0000    0.0000  72.780  32.569  ?       ?       0.000000       32.56858 
1 1 1 5   -23 32 o 124.812 32.522  22.281    9.8970  25.716    12.158  15.534    17.040  131.697 36.815  109.012 43.319  22.68431       56.84984 
1 1 1 5   -22 0  o 176.233 13.719  37.975    5.7910  37.062    7.9358  39.015    8.4695  173.001 19.330  177.370 20.134  -4.369614      27.91171 
1 1 1 5   -22 1  o 355.265 28.800  157.609   24.490  0.0000    0.0000  157.609   24.490  ?       ?       355.265 28.800  0.000000       28.79980 
1 1 1 5   -22 2  o 315.472 15.750  121.383   11.958  136.064   16.839  106.447   16.984  332.742 21.070  293.280 24.202  39.46228       32.08860 
1 1 1 5   -22 3  o 219.633 12.188  58.668    6.4374  60.131    9.5193  57.436    8.7385  221.407 17.963  216.567 16.846  4.839706       24.62614 
1 1 1 5   -22 4  o 544.181 31.611  368.887   41.351  368.887   41.351  0.0000    0.0000  544.181 31.611  ?       ?       0.000000       31.61111 
1 1 1 5   -22 5  o 446.174 16.510  242.443   17.754  244.474   25.182  240.436   25.033  446.046 23.468  442.318 23.527  3.727722       33.23018 
1 1 1 5   -22 6  o 251.829 16.124  77.396    9.7518  88.253    13.355  64.996    14.272  268.059 20.800  228.498 26.355  39.56161       33.57357 
1 1 1 5   -22 7  o 66.301  28.664  -0.7968   8.4087  0.0000    0.0000  -0.7968   8.4087  ?       ?       66.301  28.664  0.000000       28.66416 
1 1 1 5   -22 8  o 404.782 18.781  199.993   18.303  217.693   31.965  191.359   22.326  418.113 31.907  394.683 23.537  23.43082       39.64930 
1 1 1 5   -22 9  o 521.677 20.545  332.544   25.825  337.146   33.854  326.139   39.940  523.032 26.901  512.005 32.479  11.02740       42.17248 
1 1 1 5   -22 10 o 198.731 18.509  48.495    8.7783  52.429    11.661  43.349    13.336  205.585 23.942  184.938 30.962  20.64738       39.13876 
1 1 1 5   -22 11 o 315.823 29.616  124.120   22.318  124.120   22.318  0.0000    0.0000  315.823 29.616  ?       ?       0.000000       29.61631 
1 1 1 5   -22 12 o 584.932 26.833  421.645   37.791  394.827   59.368  439.915   49.002  556.073 44.595  593.666 34.336  -37.59271      56.28239 
1 1 1 5   -22 13 o 129.711 25.354  21.343    7.6549  15.433    10.662  27.630    10.997  111.703 35.315  146.588 31.977  -34.88567      47.64082 
1 1 1 5   -22 14 o 356.138 26.709  156.984   22.797  0.0000    0.0000  156.984   22.797  ?       ?       356.138 26.709  0.000000       26.70893 
1 1 1 5   -22 15 o 192.793 22.358  46.104    10.214  64.023    14.763  29.652    14.145  226.234 27.600  150.649 38.692  75.58511       47.52737 
1 1 1 5   -22 16 o 264.715 19.696  86.052    12.497  76.824    18.536  93.742    16.921  246.604 31.880  274.735 25.814  -28.13103      41.02027 
1 1 1 5   -22 17 o 180.624 29.570  41.459    12.449  41.459    12.449  0.0000    0.0000  180.624 29.570  ?       ?       0.000000       29.56997 
1 1 1 5   -22 18 o 590.763 31.049  436.525   44.129  460.988   49.916  349.001   94.418  604.807 34.326  478.399 84.857  126.4082       91.53658 
1 1 1 5   -22 19 o 249.790 19.405  76.826    11.610  94.082    15.351  53.759    17.748  275.446 23.302  202.906 37.615  72.53981       44.24839 
1 1 1 5   -22 20 o 320.630 20.977  126.855   16.149  133.996   22.311  118.998   23.404  326.597 28.584  306.056 32.154  20.54129       43.02219 
1 1 1 5   -22 21 o 440.522 21.427  239.665   22.720  223.907   37.834  248.553   28.414  415.785 38.114  445.993 26.508  -30.20813      46.42592 
1 1 1 5   -22 22 o 255.822 21.795  81.418    13.333  71.039    18.713  92.120    19.001  233.842 34.155  268.931 29.764  -35.08899      45.30354 
1 1 1 5   -22 23 o 300.294 20.095  111.715   14.484  110.704   18.175  113.475   23.978  296.573 25.636  295.710 34.217  0.8621521      42.75501 
1 1 1 5   -22 24 f 192.592 30.058  48.099    13.520  48.099    13.520  0.0000    0.0000  192.592 30.058  ?       ?       0.000000       30.05800 
1 1 1 5   -22 25 o 244.821 20.917  74.915    12.245  68.996    15.066  86.427    21.014  232.065 27.421  255.767 34.945  -23.70149      44.41916 
1 1 1 5   -22 26 o 222.128 19.796  61.697    10.505  54.499    12.288  81.238    20.246  206.466 25.173  246.909 34.940  -40.44221      43.06340 
1 1 1 5   -22 27 o 249.094 29.230  80.922    17.244  0.0000    0.0000  80.922    17.244  ?       ?       249.094 29.230  0.000000       29.23010 
1 1 1 5   -22 28 o 212.348 23.193  57.667    11.697  51.814    14.298  69.509    20.338  196.902 31.111  222.782 39.247  -25.87993      50.08162 
1 1 1 5   -22 29 o 183.199 27.217  44.289    11.672  43.831    14.900  45.018    18.781  176.807 36.127  173.098 44.649  3.710037       57.43436 
1 1 1 5   -22 30 o 169.013 35.220  40.245    13.904  40.245    13.904  0.0000    0.0000  169.013 35.220  ?       ?       0.000000       35.22006 
1 1 1 5   -22 31 o 150.702 31.374  31.559    11.043  28.874    14.353  35.455    17.288  138.620 40.415  150.735 44.466  -12.11430      60.08869 
1 1 1 5   -22 32 o 321.670 20.393  132.354   15.756  134.161   21.217  130.133   23.524  316.088 28.096  306.477 32.278  9.610809       42.79288 
1 1 1 5   -21 0  o 337.602 23.023  140.341   18.653  0.0000    0.0000  140.341   18.653  ?       ?       337.602 23.023  0.000000       23.02317 
1 1 1 5   -21 1  o 696.343 24.065  595.316   40.396  579.813   57.080  610.872   57.177  680.988 34.834  699.630 33.952  -18.64221      48.64351 
1 1 1 5   -21 2  o 524.789 22.282  337.270   28.167  322.681   39.755  351.975   39.913  509.200 32.509  532.523 31.182  -23.32297      45.04586 
1 1 1 5   -21 3  o 337.418 15.751  138.552   12.795  142.811   15.867  130.633   21.636  341.890 19.302  324.804 27.860  17.08640       33.89347 
1 1 1 5   -21 4  o 152.514 17.151  28.616    6.2059  30.951    8.1485  25.391    9.5764  157.793 21.986  141.194 29.063  16.59868       36.44224 
1 1 1 5   -21 5  o 245.486 12.677  73.193    7.4877  69.242    10.437  77.382    10.748  237.945 18.310  251.704 17.802  -13.75870      25.53718 
1 1 1 5   -21 6  o 198.198 19.305  48.232    9.1204  59.573    16.911  43.580    10.830  217.310 33.294  187.290 24.542  30.01997       41.36176 
1 1 1 5   -21 7  o 592.638 44.511  443.372   63.220  0.0000    0.0000  443.372   63.220  ?       ?       592.638 44.511  0.000000       44.51128 
1 1 1 5   -21 8  f 647.571 28.686  515.586   44.737  514.443   57.184  517.390   71.825  643.001 36.993  639.142 46.873  3.858459       59.71257 
1 1 1 5   -21 9  o 191.534 18.830  45.019    8.5949  51.523    11.757  37.554    12.596  203.992 24.354  172.133 31.470  31.85931       39.79252 
1 1 1 5   -21 10 o 117.931 31.923  17.705    9.3094  17.705    9.3094  0.0000    0.0000  117.931 31.923  ?       ?       0.000000       31.92304 
1 1 1 5   -21 11 o 414.387 17.154  208.883   17.124  225.317   22.551  186.502   26.318  429.406 21.825  388.930 28.221  40.47678       35.67520 
1 1 1 5   -21 12 o 333.737 16.580  135.554   13.317  96.527    16.787  201.807   21.873  279.851 25.114  406.142 22.394  -126.2912      33.64804 
1 1 1 5   -21 13 f 388.185 27.867  185.870   25.943  0.0000    0.0000  185.870   25.943  ?       ?       388.185 27.867  0.000000       27.86721 
1 1 1 5   -21 14 o 434.458 18.279  229.978   19.130  225.848   24.683  236.189   30.274  429.121 23.920  437.323 28.835  -8.202454      37.46442 
1 1 1 5   -21 15 o 239.721 19.337  70.434    11.096  62.691    14.801  80.371    16.768  224.161 27.956  254.259 27.767  -30.09811      39.40219 
1 1 1 5   -21 16 o 407.851 24.418  204.568   23.933  184.217   27.543  267.302   48.359  385.186 29.851  457.324 44.357  -72.13736      53.46590 
1 1 1 5   -21 17 o 316.338 25.806  123.783   19.537  123.783   19.537  0.0000    0.0000  316.338 25.806  ?       ?       0.000000       25.80585 
1 1 1 5   -21 18 o 552.582 22.554  374.774   30.026  473.623   39.855  245.032   45.660  619.286 26.720  436.336 43.942  182.9503       51.42846 
1 1 1 5   -21 19 o 409.232 18.267  204.721   18.002  198.481   26.215  210.289   24.765  399.855 27.320  412.548 24.982  -12.69363      37.01963 
1 1 1 5   -21 20 o 131.917 36.471  22.681    12.004  0.0000    0.0000  22.681    12.004  ?       ?       131.917 36.471  0.000000       36.47071 
1 1 1 5   -21 21 o 497.355 27.048  307.883   32.355  327.385   49.300  293.127   42.883  503.362 40.921  478.752 37.398  24.61090       55.43598 
1 1 1 5   -21 22 o 198.860 22.713  49.386    10.709  47.568    13.620  52.330    17.331  192.684 30.277  199.554 37.345  -6.869278      48.07633 
1 1 1 5   -21 23 o 369.268 26.340  170.915   23.328  170.915   23.328  0.0000    0.0000  369.268 26.340  ?       ?       0.000000       26.34022 
1 1 1 5   -21 24 f 198.016 22.040  49.118    10.358  44.476    12.845  57.750    17.515  185.613 29.663  209.165 35.981  -23.55148      46.63235 
1 1 1 5   -21 25 o 235.371 19.072  68.732    10.745  84.600    13.229  37.972    18.419  260.486 21.220  164.756 45.030  95.73015       49.77929 
1 1 1 5   -21 26 o 281.526 27.633  101.283   18.540  0.0000    0.0000  101.283   18.540  ?       ?       281.526 27.633  0.000000       27.63337 
1 1 1 5   -21 27 o 87.465  31.791  8.6510    8.6788  5.8399    10.619  14.305    15.060  85.144  34.077  110.786 41.586  -25.64180      53.76449 
1 1 1 5   -21 28 o 239.594 21.844  72.557    12.496  58.826    17.294  87.561    18.078  207.942 35.736  258.870 29.448  -50.92708      46.30590 
1 1 1 5   -21 29 o 221.693 23.770  63.071    12.524  63.071    12.524  0.0000    0.0000  221.693 23.770  ?       ?       0.000000       23.77018 
1 1 1 5   -21 30 o 155.466 28.226  32.375    10.204  37.872    12.869  23.065    16.747  165.430 33.374  126.388 44.358  39.04124       55.51078 
1 1 1 5   -21 31 o 126.449 29.106  21.899    8.7010  24.992    11.741  18.131    12.959  131.901 35.911  113.580 39.069  18.32114       53.06641 
1 1 1 5   -21 32 o 230.971 42.383  80.466    22.763  0.0000    0.0000  80.466    22.763  ?       ?       230.971 42.383  0.000000       42.38326 
1 1 1 5   -21 33 o 140.736 30.228  27.712    9.9639  35.786    14.386  20.269    13.813  154.084 38.724  116.602 40.326  37.48147       55.90813 
1 1 1 5   -20 0  o 917.724 31.336  1041.11   69.326  1029.17   98.008  1053.06   98.075  901.122 45.195  912.032 44.678  -10.91040      63.55054 
1 1 1 5   -20 1  o 301.786 13.587  110.595   9.8739  110.871   13.006  110.220   15.170  301.498 17.949  300.025 21.078  1.473206       27.68508 
1 1 1 5   -20 2  o 291.965 14.618  103.595   10.271  98.533    14.493  108.703   14.558  283.636 21.321  298.177 20.346  -14.54028      29.47054 
1 1 1 5   -20 3  o 49.580  22.265  -2.6212   5.5483  -2.6212   5.5483  0.0000    0.0000  49.580  22.265  ?       ?       0.000000       22.26536 
1 1 1 5   -20 4  o 626.000 28.056  480.645   42.294  465.707   67.581  490.262   54.226  607.927 46.397  629.123 35.851  -21.19641      58.63362 
1 1 1 5   -20 5  o 244.143 14.019  72.432    8.2281  75.191    11.546  69.585    11.729  248.022 19.438  238.354 20.584  9.667892       28.31088 
1 1 1 5   -20 6  o 314.956 28.875  122.400   21.712  0.0000    0.0000  122.400   21.712  ?       ?       314.956 28.875  0.000000       28.87457 
1 1 1 5   -20 7  o 298.879 14.951  108.498   10.754  101.747   15.213  115.241   15.204  288.346 22.021  307.218 20.618  -18.87195      30.16658 
1 1 1 5   -20 8  o 164.917 17.108  33.338    6.7126  41.791    8.5530  19.782    10.832  184.479 19.499  124.908 34.688  59.57107       39.79232 
1 1 1 5   -20 9  f 384.704 24.067  181.042   22.240  181.042   22.240  0.0000    0.0000  384.704 24.067  ?       ?       0.000000       24.06671 
1 1 1 5   -20 10 o 723.875 24.821  639.743   43.313  624.692   61.060  654.987   61.449  711.037 35.684  728.409 35.046  -17.37207      50.01569 
1 1 1 5   -20 11 f 377.475 19.066  173.490   17.318  110.531   23.323  250.868   25.856  298.161 32.950  453.121 23.718  -154.9606      40.59864 
1 1 1 5   -20 12 o 393.206 33.345  191.505   31.356  0.0000    0.0000  191.505   31.356  ?       ?       393.206 33.345  0.000000       33.34533 
1 1 1 5   -20 13 o 297.503 17.571  107.798   12.564  112.898   16.069  99.775    20.154  303.720 22.065  283.751 29.867  19.96899       37.13319 
1 1 1 5   -20 14 o 340.311 17.230  140.928   14.110  136.482   19.494  145.821   20.450  333.542 24.377  344.741 24.735  -11.19934      34.72792 
1 1 1 5   -20 15 o 126.381 20.951  19.952    6.1688  17.857    9.3460  21.568    8.2116  118.441 31.954  130.407 26.973  -11.96624      41.81585 
1 1 1 5   -20 16 o 345.725 46.876  153.291   38.119  153.291   38.119  0.0000    0.0000  345.725 46.876  ?       ?       0.000000       46.87591 
1 1 1 5   -20 17 o 88.085  30.639  8.6349    7.9793  11.279    11.725  6.3539    10.890  102.845 37.011  89.583  34.923  13.26154       50.88605 
1 1 1 5   -20 18 o 482.785 23.665  285.962   27.499  281.044   34.550  294.463   45.425  476.205 30.208  483.233 39.275  -7.027313      49.54805 
1 1 1 5   -20 19 o 358.182 30.065  159.760   25.758  0.0000    0.0000  159.760   25.758  ?       ?       358.182 30.065  0.000000       30.06459 
1 1 1 5   -20 20 o 193.969 21.483  46.593    9.8916  50.310    12.780  41.039    15.622  200.218 27.136  177.524 37.621  22.69373       46.38687 
1 1 1 5   -20 21 o 103.222 30.651  13.483    8.1922  19.594    11.551  7.2989    11.620  123.430 36.331  92.918  36.117  30.51231       51.22829 
1 1 1 5   -20 22 o 65.970  29.928  -5.4263   10.324  -5.4263   10.324  0.0000    0.0000  65.970  29.928  ?       ?       0.000000       29.92776 
1 1 1 5   -20 23 o 124.418 29.008  20.082    8.5522  19.878    11.023  20.390    13.555  123.415 35.248  125.871 39.822  -2.455864      53.18104 
1 1 1 5   -20 24 o 196.530 22.290  48.300    10.389  36.987    13.429  65.169    16.398  167.678 34.329  225.414 30.947  -57.73572      46.21920 
1 1 1 5   -20 25 o 223.471 29.445  64.035    15.500  0.0000    0.0000  64.035    15.500  ?       ?       223.471 29.445  0.000000       29.44530 
1 1 1 5   -20 26 o 86.025  30.465  8.4784    7.9128  1.0436    9.2094  29.447    15.466  71.784  30.491  146.340 41.738  -74.55545      51.68877 
1 1 1 5   -20 27 o 101.116 30.470  13.329    8.0505  14.617    9.8196  10.687    14.060  106.158 33.930  102.655 39.776  3.502808       52.28135 
1 1 1 5   -20 28 o 121.456 29.443  19.678    8.5425  21.715    9.8352  13.423    17.238  126.865 32.093  111.934 43.850  14.93075       54.33965 
1 1 1 5   -20 29 o 157.530 37.061  34.623    13.858  34.623    13.858  0.0000    0.0000  157.530 37.061  ?       ?       0.000000       37.06114 
1 1 1 5   -20 30 o 123.444 31.833  20.963    9.5484  17.814    11.975  26.460    15.822  113.831 37.551  134.607 43.075  -20.77602      57.14480 
1 1 1 5   -20 31 o 61.267  29.776  -20.1194  13.938  0.0000    0.0000  -20.1194  13.938  ?       ?       61.267  29.776  0.000000       29.77590 
1 1 1 5   -20 32 o 128.465 29.138  22.696    8.8287  22.917    11.705  22.405    13.447  125.704 36.452  123.366 39.733  2.338470       53.92077 
1 1 1 5   -20 33 o 191.867 22.906  48.155    10.401  40.532    12.434  65.920    18.982  170.296 31.400  211.413 38.613  -41.11615      49.76836 
1 1 1 5   -20 34 o 103.590 35.271  15.205    10.556  -9.5374   14.640  41.997    15.234  71.048  33.397  167.155 38.538  -96.10688      50.99586 
1 1 1 5   -19 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -19 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -19 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -19 3  o 211.117 17.594  54.430    8.8862  71.418    12.807  38.657    12.340  241.312 22.232  175.320 30.248  65.99269       37.53931 
1 1 1 5   -19 4  o 478.823 25.604  280.263   29.490  290.908   41.658  269.569   41.753  484.998 35.831  466.273 37.404  18.72519       51.79723 
1 1 1 5   -19 5  o 1067.82 79.370  1509.78   203.150 0.0000    0.0000  1509.78   203.150 ?       ?       1067.82 79.370  0.000000       79.37000 
1 1 1 5   -19 6  o 544.270 28.320  362.682   37.085  345.461   52.250  380.164   52.644  526.955 41.403  553.596 39.652  -26.64124      57.32760 
1 1 1 5   -19 7  o 587.678 22.057  420.384   31.239  418.593   41.038  422.853   48.172  584.614 29.169  586.019 34.197  -1.404175      44.94723 
1 1 1 5   -19 8  o 202.959 19.863  50.474    9.6081  50.474    9.6081  0.0000    0.0000  202.959 19.863  ?       ?       0.000000       19.86266 
1 1 1 5   -19 9  o 329.315 15.622  131.661   12.385  118.659   17.219  145.597   17.826  311.507 23.060  345.500 21.477  -33.99384      31.51220 
1 1 1 5   -19 10 o 255.877 18.903  79.869    11.595  59.446    15.784  103.810   17.089  218.365 30.794  290.978 24.556  -72.61247      39.38629 
1 1 1 5   -19 11 o 371.553 44.727  173.784   39.315  0.0000    0.0000  173.784   39.315  ?       ?       371.553 44.727  0.000000       44.72695 
1 1 1 5   -19 12 o 575.104 25.887  404.077   35.851  383.636   81.859  408.928   39.878  544.444 63.466  577.772 28.679  -33.32788      69.64524 
1 1 1 5   -19 13 o 639.386 26.246  499.590   40.428  512.839   57.115  486.286   57.233  644.026 36.888  626.620 38.011  17.40594       52.96769 
1 1 1 5   -19 14 o 203.384 16.553  50.481    8.0578  60.653    10.034  32.012    13.521  222.737 18.837  158.132 36.200  64.60512       40.80759 
1 1 1 5   -19 15 o 297.931 19.772  108.322   14.141  108.322   14.141  0.0000    0.0000  297.931 19.772  ?       ?       0.000000       19.77185 
1 1 1 5   -19 16 o 574.146 22.612  402.178   31.281  447.157   43.813  355.408   44.677  602.996 30.192  535.787 34.726  67.20892       46.01558 
1 1 1 5   -19 17 o 198.570 19.255  48.377    9.1151  52.528    11.759  42.127    14.428  206.100 24.086  182.008 34.087  24.09125       41.73824 
1 1 1 5   -19 18 o 173.576 32.000  38.258    12.916  0.0000    0.0000  38.258    12.916  ?       ?       173.576 32.000  0.000000       32.00017 
1 1 1 5   -19 19 o 496.185 20.462  300.595   24.460  312.676   37.201  291.396   32.463  502.518 30.812  486.208 27.771  16.31052       41.48020 
1 1 1 5   -19 20 f 132.617 27.826  22.437    8.6245  11.510    12.430  32.581    11.976  104.518 38.038  159.447 32.222  -54.92908      49.85142 
1 1 1 5   -19 21 o 362.112 25.493  162.068   22.144  162.068   22.144  0.0000    0.0000  362.112 25.493  ?       ?       0.000000       25.49272 
1 1 1 5   -19 22 o 194.312 22.824  46.962    10.503  44.920    11.557  56.658    25.180  189.159 25.993  204.196 51.183  -15.03737      57.40461 
1 1 1 5   -19 23 o 62.593  27.114  -0.7423   7.5537  5.0879    10.306  -7.5096   11.103  84.474  33.649  66.140  30.394  18.33360       45.34426 
1 1 1 5   -19 24 o 313.113 21.873  121.300   16.431  113.508   30.868  124.380   19.408  291.653 45.309  315.645 25.691  -23.99268      52.08604 
1 1 1 5   -19 25 o 83.566  33.718  4.6793    10.488  3.6620    15.515  5.5352    14.231  95.056  39.934  94.969  38.919  0.8702850E-01  55.76199 
1 1 1 5   -19 26 o 251.163 20.149  78.338    12.115  62.337    17.367  93.506    16.909  218.186 34.084  272.105 26.057  -53.91875      42.90304 
1 1 1 5   -19 27 o 232.546 20.692  67.504    11.496  58.461    14.459  83.038    18.952  212.980 28.863  252.856 31.743  -39.87651      42.90382 
1 1 1 5   -19 28 o 142.049 30.209  26.766    10.041  26.766    10.041  0.0000    0.0000  142.049 30.209  ?       ?       0.000000       30.20927 
1 1 1 5   -19 29 o 162.014 24.678  33.869    9.3481  28.217    11.113  47.547    17.288  144.342 32.656  184.213 40.020  -39.87067      51.65233 
1 1 1 5   -19 30 o 140.350 28.941  26.381    9.4805  37.415    13.725  16.311    13.111  164.183 35.649  111.347 39.235  52.83649       53.01182 
1 1 1 5   -19 31 o 83.223  36.226  1.3919    13.619  0.0000    0.0000  1.3919    13.619  ?       ?       83.223  36.226  0.000000       36.22567 
1 1 1 5   -19 32 o 127.721 30.450  22.573    9.2562  16.985    11.421  33.268    15.800  110.199 36.685  148.290 42.151  -38.09103      55.87876 
1 1 1 5   -19 33 o 105.027 31.911  15.490    8.8045  6.1914    12.179  25.669    12.743  86.264  35.743  131.242 38.027  -44.97838      52.18829 
1 1 1 5   -19 34 o 127.036 39.879  24.745    13.619  24.745    13.619  0.0000    0.0000  127.036 39.879  ?       ?       0.000000       39.87943 
1 1 1 5   -18 0  o 371.826 21.255  168.571   19.000  153.684   26.932  183.324   26.810  352.704 31.975  386.207 28.964  -33.50232      43.14351 
1 1 1 5   -18 1  o 558.256 41.527  387.550   55.567  387.550   55.567  0.0000    0.0000  558.256 41.527  ?       ?       0.000000       41.52663 
1 1 1 5   -18 2  o 357.649 16.125  155.277   13.887  147.618   19.590  163.013   19.688  347.591 23.483  365.530 22.418  -17.93933      32.46540 
1 1 1 5   -18 3  o 474.225 16.945  272.867   19.369  261.374   27.347  284.436   27.436  462.802 24.564  483.039 23.598  -20.23654      34.06216 
1 1 1 5   -18 4  o 840.792 60.895  899.219   122.771 0.0000    0.0000  899.219   122.771 ?       ?       840.792 60.895  0.000000       60.89488 
1 1 1 5   -18 5  o 476.367 25.413  277.001   29.121  269.820   41.102  284.238   41.264  467.320 36.726  479.963 35.870  -12.64279      51.33693 
1 1 1 5   -18 6  o 460.854 23.452  258.848   26.008  245.857   36.772  271.850   36.789  446.653 34.365  470.262 32.606  -23.60910      47.37183 
1 1 1 5   -18 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -18 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -18 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -18 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -18 11 o 723.456 41.076  647.903   71.449  0.0000    0.0000  647.903   71.449  ?       ?       723.456 41.076  0.000000       41.07618 
1 1 1 5   -18 12 o 320.812 15.711  124.951   12.132  131.864   14.491  108.751   22.183  329.260 18.301  296.566 31.462  32.69485       36.39760 
1 1 1 5   -18 13 o 171.024 19.113  35.923    7.7567  36.728    11.568  35.265    10.456  171.141 29.033  168.090 26.654  3.051346       39.41242 
1 1 1 5   -18 14 o 421.301 33.951  219.169   34.240  219.169   34.240  0.0000    0.0000  421.301 33.951  ?       ?       0.000000       33.95087 
1 1 1 5   -18 15 o 351.998 18.440  150.740   15.616  163.895   19.888  129.588   25.218  366.383 22.594  323.464 32.743  42.91827       39.78114 
1 1 1 5   -18 16 o 470.518 22.393  269.973   25.365  231.901   39.671  296.299   32.988  431.652 38.470  491.631 27.908  -59.97977      47.52713 
1 1 1 5   -18 17 o 92.914  33.659  8.8671    9.7173  0.0000    0.0000  8.8671    9.7173  ?       ?       92.914  33.659  0.000000       33.65868 
1 1 1 5   -18 18 o 152.356 21.083  28.770    7.5472  36.323    10.114  19.279    11.338  170.690 25.308  123.599 35.886  47.09090       43.91250 
1 1 1 5   -18 19 o 433.456 22.786  229.773   23.761  253.302   36.480  212.436   31.314  451.795 33.687  414.261 31.547  37.53485       46.15271 
1 1 1 5   -18 20 o 690.586 28.634  587.285   47.636  574.807   57.528  614.502   84.962  679.799 35.172  691.724 51.240  -11.92554      62.14985 
1 1 1 5   -18 21 o 518.589 27.563  331.841   34.385  331.841   34.385  0.0000    0.0000  518.589 27.563  ?       ?       0.000000       27.56343 
1 1 1 5   -18 22 o 445.865 20.433  243.401   21.936  245.596   37.315  242.242   27.117  441.808 35.277  443.085 25.457  -1.276855      43.50270 
1 1 1 5   -18 23 o 323.107 19.841  128.136   15.402  132.938   19.120  119.260   25.994  327.784 24.335  306.011 35.865  21.77368       43.34138 
1 1 1 5   -18 24 o 350.070 30.726  154.272   25.705  0.0000    0.0000  154.272   25.705  ?       ?       350.070 30.726  0.000000       30.72645 
1 1 1 5   -18 25 o 103.463 31.417  13.628    8.5357  7.5896    11.227  21.899    13.140  91.987  35.570  129.318 38.919  -37.33102      52.72490 
1 1 1 5   -18 26 o 168.376 22.815  35.715    9.0360  30.266    10.753  48.811    16.669  152.420 30.289  191.627 37.374  -39.20682      48.10699 
1 1 1 5   -18 27 o 118.819 32.623  18.696    9.6418  18.696    9.6418  0.0000    0.0000  118.819 32.623  ?       ?       0.000000       32.62260 
1 1 1 5   -18 28 o 154.268 27.222  30.885    9.7682  25.360    12.957  38.158    14.868  136.313 37.970  167.313 37.712  -31.00000      53.51558 
1 1 1 5   -18 29 o 293.514 18.778  107.154   13.237  128.665   17.897  81.178    19.667  319.219 23.385  247.200 33.842  72.01889       41.13572 
1 1 1 5   -18 30 o 160.343 43.769  37.459    17.414  0.0000    0.0000  37.459    17.414  ?       ?       160.343 43.769  0.000000       43.76900 
1 1 1 5   -18 31 o 51.844  24.324  -6.9114   7.7029  -9.9443   11.009  -4.0019   10.782  61.071  28.786  67.574  30.627  -6.503311      42.03160 
1 1 1 5   -18 32 o 168.170 28.433  38.004    11.133  49.300    14.846  23.491    16.828  188.278 33.909  126.367 44.456  61.91077       55.91207 
1 1 1 5   -18 33 o 306.909 25.585  123.720   18.785  123.720   18.785  0.0000    0.0000  306.909 25.585  ?       ?       0.000000       25.58544 
1 1 1 5   -18 34 o 89.335  32.738  10.152    9.2309  18.441    12.251  -0.7358   14.040  112.168 38.000  79.383  35.552  32.78516       52.03782 
1 1 1 5   -17 0  o 364.399 30.070  163.276   26.218  163.276   26.218  0.0000    0.0000  364.399 30.070  ?       ?       0.000000       30.06965 
1 1 1 5   -17 1  o 334.000 19.913  135.819   15.984  136.693   22.601  134.945   22.608  333.634 28.327  331.438 28.532  2.195953       40.20553 
1 1 1 5   -17 2  o 499.830 20.728  303.699   24.959  286.387   35.217  321.170   35.377  483.403 30.329  512.411 28.712  -29.00830      41.76382 
1 1 1 5   -17 3  o 349.005 18.996  148.105   15.945  0.0000    0.0000  148.105   15.945  ?       ?       349.005 18.996  0.000000       18.99589 
1 1 1 5   -17 4  o 475.784 25.268  276.068   28.920  274.742   40.877  277.397   40.922  472.141 36.136  474.467 35.994  -2.326294      51.00314 
1 1 1 5   -17 5  o 746.758 37.267  685.569   66.975  699.216   94.669  671.893   94.766  747.444 52.802  732.033 54.002  15.41046       75.52679 
1 1 1 5   -17 6  o 491.738 20.045  293.704   23.747  287.000   29.061  307.179   41.198  485.269 24.889  499.976 34.340  -14.70737      42.41055 
1 1 1 5   -17 7  o 448.749 34.562  247.761   37.155  247.761   37.155  0.0000    0.0000  448.749 34.562  ?       ?       0.000000       34.56173 
1 1 1 5   -17 8  f 773.243 28.336  729.260   52.808  736.277   69.572  719.724   81.111  774.037 37.340  762.545 44.249  11.49261       57.89875 
1 1 1 5   -17 9  f 188.920 15.439  43.486    6.9804  29.876    10.307  55.018    9.4872  154.173 28.749  212.252 18.706  -58.07909      34.29865 
1 1 1 5   -17 10 o 398.924 25.769  194.379   24.686  0.0000    0.0000  194.379   24.686  ?       ?       398.924 25.769  0.000000       25.76928 
1 1 1 5   -17 11 o 260.035 14.095  82.056    8.8155  70.792    11.275  99.768    14.139  240.835 19.560  286.031 20.614  -45.19565      28.41721 
1 1 1 5   -17 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -17 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -17 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -17 15 o 363.719 15.500  160.513   13.579  151.600   17.951  172.438   20.763  352.662 21.181  375.890 22.989  -23.22797      31.25927 
1 1 1 5   -17 16 o 511.389 32.929  321.923   40.438  0.0000    0.0000  321.923   40.438  ?       ?       511.389 32.929  0.000000       32.92866 
1 1 1 5   -17 17 o 497.582 21.273  301.489   25.496  304.022   30.684  295.840   45.826  498.713 25.570  487.840 39.240  10.87317       46.83603 
1 1 1 5   -17 18 o 267.147 15.719  86.796    10.093  84.865    12.793  89.979    16.426  263.495 20.265  270.421 25.460  -6.926422      32.54071 
1 1 1 5   -17 19 o 394.678 19.354  189.741   18.385  203.090   26.204  176.798   25.802  406.709 26.837  378.958 28.408  27.75076       39.08014 
1 1 1 5   -17 20 o 513.868 30.964  325.902   38.235  325.902   38.235  0.0000    0.0000  513.868 30.964  ?       ?       0.000000       30.96371 
1 1 1 5   -17 21 o 189.632 18.717  44.163    8.4574  60.454    14.103  35.014    10.569  220.418 27.069  166.899 27.163  53.51894       38.34807 
1 1 1 5   -17 22 o 486.505 23.537  290.455   27.563  296.704   34.656  279.695   45.471  489.478 29.463  469.974 40.469  19.50360       50.05820 
1 1 1 5   -17 23 o 121.989 35.004  19.093    10.847  0.0000    0.0000  19.093    10.847  ?       ?       121.989 35.004  0.000000       35.00445 
1 1 1 5   -17 24 o 240.608 18.369  71.091    10.589  70.953    16.783  71.183    13.649  237.093 29.990  239.361 23.941  -2.267654      38.37402 
1 1 1 5   -17 25 o 97.815  28.135  12.202    6.9992  10.431    9.2482  14.577    10.708  95.017  32.989  108.553 35.494  -13.53555      48.45760 
1 1 1 5   -17 26 o 237.921 30.283  72.233    17.001  72.233    17.001  0.0000    0.0000  237.921 30.283  ?       ?       0.000000       30.28335 
1 1 1 5   -17 27 o 183.588 21.767  42.272    9.4603  32.814    11.309  64.318    17.266  158.500 30.663  222.241 33.196  -63.74135      45.19022 
1 1 1 5   -17 28 o 182.916 22.633  42.237    9.7819  46.643    12.096  33.911    16.628  190.666 27.036  156.158 42.828  34.50809       50.64783 
1 1 1 5   -17 29 o 133.824 41.989  24.692    15.100  0.0000    0.0000  24.692    15.100  ?       ?       133.824 41.989  0.000000       41.98922 
1 1 1 5   -17 30 o 151.404 23.165  29.450    8.1986  32.150    11.071  26.172    12.200  155.126 30.649  137.512 36.243  17.61340       47.46514 
1 1 1 5   -17 31 o 115.642 28.898  18.055    8.0445  21.024    9.8199  11.996    14.027  123.643 32.483  102.957 39.773  20.68589       51.35192 
1 1 1 5   -17 32 o 188.622 36.569  50.299    16.052  50.299    16.052  0.0000    0.0000  188.622 36.569  ?       ?       0.000000       36.56917 
1 1 1 5   -17 33 o 139.581 27.100  26.292    8.8030  26.358    12.313  26.223    12.590  134.481 36.843  133.803 37.486  0.6775970      52.56031 
1 1 1 5   -17 34 o 53.471  25.046  -6.4542   8.1090  -12.7277  10.757  1.8043    12.342  56.401  27.100  78.957  34.425  -22.55523      43.81229 
1 1 1 5   -17 35 o 58.612  28.346  -15.4887  12.233  0.0000    0.0000  -15.4887  12.233  ?       ?       58.612  28.346  0.000000       28.34561 
1 1 1 5   -16 0  o 659.884 26.122  530.682   41.534  535.506   58.769  525.869   58.706  659.732 37.047  653.648 37.357  6.084900       52.61153 
1 1 1 5   -16 1  o 283.729 11.915  97.501    8.1437  97.619    11.488  97.382    11.546  283.427 16.865  283.069 16.973  0.3581543      23.92733 
1 1 1 5   -16 2  o 1143.61 83.158  1703.39   228.027 0.0000    0.0000  1703.39   228.027 ?       ?       1143.61 83.158  0.000000       83.15842 
1 1 1 5   -16 3  o 346.339 15.445  145.442   12.882  145.269   18.091  145.621   18.347  345.370 21.808  345.749 22.096  -0.3792725     31.04551 
1 1 1 5   -16 4  f 788.431 38.995  763.787   73.995  699.278   104.591 828.431   104.700 746.127 58.531  814.998 53.508  -68.87085      79.30338 
1 1 1 5   -16 5  o 248.193 14.785  74.784    8.8189  78.164    11.190  69.242    14.327  253.372 18.419  237.409 25.390  15.96260       31.36772 
1 1 1 5   -16 6  o 349.245 22.496  148.578   18.867  148.578   18.867  0.0000    0.0000  349.245 22.496  ?       ?       0.000000       22.49602 
1 1 1 5   -16 7  o 105.416 20.449  13.927    5.0164  9.7752    6.8646  18.684    7.3485  90.156  28.315  121.741 25.805  -31.58493      38.30914 
1 1 1 5   -16 8  o 610.905 26.340  454.443   38.756  286.502   54.251  629.486   55.386  479.639 47.472  717.776 32.043  -238.1366      57.27422 
1 1 1 5   -16 9  o 262.464 26.032  84.528    16.278  0.0000    0.0000  84.528    16.278  ?       ?       262.464 26.032  0.000000       26.03200 
1 1 1 5   -16 10 o 353.113 14.923  151.128   12.693  147.546   19.662  153.687   16.621  347.836 23.553  355.598 19.435  -7.761230      30.53576 
1 1 1 5   -16 11 o 387.024 19.427  181.986   18.094  172.058   22.775  198.977   29.793  375.438 25.274  402.825 30.871  -27.38721      39.89712 
1 1 1 5   -16 12 f 886.204 63.738  994.670   135.458 994.670   135.458 0.0000    0.0000  886.204 63.738  ?       ?       0.000000       63.73832 
1 1 1 5   -16 13 o 203.406 14.589  50.321    7.1164  59.133    8.7140  32.676    12.331  220.374 16.498  160.685 32.895  59.68898       36.80063 
1 1 1 5   -16 14 o 199.672 16.058  48.586    7.6754  59.534    11.180  38.826    10.556  220.469 21.268  176.886 25.451  43.58229       33.16747 
1 1 1 5   -16 15 o 343.114 20.257  143.348   16.706  139.338   22.608  148.170   24.794  336.925 28.047  347.133 29.875  -10.20755      40.97787 
1 1 1 5   -16 16 o 207.289 35.390  54.146    17.075  0.0000    0.0000  54.146    17.075  ?       ?       207.289 35.390  0.000000       35.38980 
1 1 1 5   -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -16 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -16 19 o 275.893 22.160  93.203    14.636  93.203    14.636  0.0000    0.0000  275.893 22.160  ?       ?       0.000000       22.16016 
1 1 1 5   -16 20 o 71.970  27.174  4.6161    6.4514  1.1849    9.8065  7.2341    8.5660  75.684  31.769  85.694  31.515  -10.01048      44.74872 
1 1 1 5   -16 21 o 435.030 20.058  230.766   21.010  232.640   25.182  226.473   38.110  435.851 24.025  425.697 37.464  10.15439       44.50526 
1 1 1 5   -16 22 o 482.347 26.087  286.040   30.265  0.0000    0.0000  286.040   30.265  ?       ?       482.347 26.087  0.000000       26.08682 
1 1 1 5   -16 23 o 266.429 15.937  86.575    10.204  80.958    14.278  92.439    14.588  256.080 23.352  274.039 22.240  -17.95914      32.24802 
1 1 1 5   -16 24 o 270.564 18.249  89.689    11.850  98.754    16.007  78.695    17.628  282.592 23.680  250.241 29.760  32.35124       38.03183 
1 1 1 5   -16 25 o 252.026 22.665  78.704    13.644  78.704    13.644  0.0000    0.0000  252.026 22.665  ?       ?       0.000000       22.66545 
1 1 1 5   -16 26 o 287.966 18.343  101.934   12.686  99.296    15.778  106.758   21.336  282.638 23.330  290.060 30.946  -7.422729      38.75520 
1 1 1 5   -16 27 o 460.222 24.604  264.221   27.238  251.707   34.074  286.370   45.334  444.254 31.984  466.522 40.656  -22.26810      51.72910 
1 1 1 5   -16 28 o 108.205 41.623  12.074    15.315  0.0000    0.0000  12.074    15.315  ?       ?       108.205 41.623  0.000000       41.62272 
1 1 1 5   -16 29 o 93.155  31.773  10.617    8.5667  15.512    11.242  3.8369    13.230  109.734 36.391  88.370  36.984  21.36485       51.88565 
1 1 1 5   -16 30 o 145.053 25.062  27.286    8.4591  31.123    10.229  18.987    15.045  153.668 28.625  120.103 42.052  33.56426       50.87026 
1 1 1 5   -16 31 o 244.002 19.210  74.685    11.225  82.740    15.342  65.404    16.467  253.432 25.417  221.256 31.735  32.17587       40.65876 
1 1 1 5   -16 32 f 200.722 28.461  53.557    13.406  48.782    13.885  119.177   51.470  189.576 31.438  232.345 77.887  -42.76854      83.99238 
1 1 1 5   -16 33 o 72.250  29.543  3.7694    8.1775  4.7238    11.042  2.6104    12.169  81.746  33.967  80.803  34.703  0.9432983      48.55985 
1 1 1 5   -16 34 f 72.606  31.689  0.7876    10.481  0.0000    0.0000  0.7876    10.481  ?       ?       72.606  31.689  0.000000       31.68932 
1 1 1 5   -16 35 f 162.276 23.659  34.946    8.9963  34.021    13.250  35.738    12.254  150.985 36.710  157.598 33.254  -6.613480      49.53200 
1 1 1 5   -15 0  o 571.060 29.113  398.060   40.005  391.376   56.584  404.740   56.568  562.900 41.939  572.706 41.188  -9.806091      58.78183 
1 1 1 5   -15 1  o 1226.69 89.195  1965.53   262.347 0.0000    0.0000  1965.53   262.347 ?       ?       1226.69 89.195  0.000000       89.19467 
1 1 1 5   -15 2  o 624.713 27.729  475.475   41.717  475.694   66.948  475.336   53.337  620.232 45.016  622.765 35.624  -2.533447      57.40675 
1 1 1 5   -15 3  o 130.372 17.511  20.942    5.3723  17.786    7.4731  24.319    7.7285  118.663 26.730  139.655 23.773  -20.99159      35.77216 
1 1 1 5   -15 4  o 1072.70 52.500  1428.28   135.548 1396.34   191.672 1460.23   191.716 1044.68 76.528  1069.83 74.697  -25.15039      106.9397 
1 1 1 5   -15 5  o 250.694 15.814  76.345    9.5224  76.345    9.5224  0.0000    0.0000  250.694 15.814  ?       ?       0.000000       15.81395 
1 1 1 5   -15 6  o 499.674 22.695  303.489   27.307  307.056   43.975  301.250   34.837  499.843 36.697  496.702 29.180  3.140869       46.88400 
1 1 1 5   -15 7  o 307.620 13.849  114.671   10.259  95.939    14.203  135.110   14.835  280.532 21.126  333.499 18.498  -52.96744      28.07965 
1 1 1 5   -15 8  o 186.707 24.408  43.028    10.739  0.0000    0.0000  43.028    10.739  ?       ?       186.707 24.408  0.000000       24.40758 
1 1 1 5   -15 9  o 835.965 33.003  853.721   66.476  868.525   116.943 846.654   80.801  832.735 58.542  830.028 40.444  2.707458       71.15335 
1 1 1 5   -15 10 o 845.574 32.770  873.275   66.771  894.611   81.109  828.411   117.614 853.630 39.463  812.258 60.410  41.37213       72.15748 
1 1 1 5   -15 11 o 549.304 32.572  369.243   43.001  354.539   52.748  398.377   74.248  536.066 41.070  563.693 55.268  -27.62671      68.85749 
1 1 1 5   -15 12 o 733.388 35.465  658.888   62.608  658.888   62.608  0.0000    0.0000  733.388 35.465  ?       ?       0.000000       35.46549 
1 1 1 5   -15 13 o 652.420 32.765  520.782   51.442  634.254   72.553  406.069   72.949  717.151 42.090  569.260 53.715  147.8913       68.24129 
1 1 1 5   -15 14 o 180.092 16.515  39.594    7.1008  27.142    10.904  48.764    9.3570  146.379 31.768  199.615 19.672  -53.23656      37.36554 
1 1 1 5   -15 15 o 257.032 20.383  80.630    12.545  0.0000    0.0000  80.630    12.545  ?       ?       257.032 20.383  0.000000       20.38307 
1 1 1 5   -15 16 o 237.240 14.513  68.371    8.2724  64.153    12.074  72.104    11.357  228.786 22.135  243.053 19.518  -14.26613      29.51159 
1 1 1 5   -15 17 o 198.345 15.404  47.924    7.3184  49.741    9.4147  45.150    11.634  201.539 19.596  190.847 25.919  10.69243       32.49299 
1 1 1 5   -15 18 o 406.357 27.212  202.309   26.542  202.309   26.542  0.0000    0.0000  406.357 27.212  ?       ?       0.000000       27.21157 
1 1 1 5   -15 19 o 563.464 21.317  386.457   28.946  376.383   44.143  394.055   38.339  552.791 33.230  567.267 28.082  -14.47583      43.50635 
1 1 1 5   -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -15 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -15 22 o 232.954 17.829  66.319    9.9508  68.448    12.321  62.326    16.875  235.969 21.877  222.654 32.338  13.31535       39.04259 
1 1 1 5   -15 23 o 330.804 18.875  133.666   15.012  145.075   20.196  119.581   22.441  343.325 24.527  309.886 30.386  33.43890       39.04985 
1 1 1 5   -15 24 o 104.431 28.320  13.918    7.3185  8.6908    8.7122  26.450    13.490  89.591  31.943  142.545 38.360  -52.95352      49.91776 
1 1 1 5   -15 25 o 74.252  30.918  1.8800    9.1769  1.8800    9.1769  0.0000    0.0000  74.252  30.918  ?       ?       0.000000       30.91794 
1 1 1 5   -15 26 o 376.364 19.178  173.926   17.368  175.864   20.483  168.968   32.764  377.233 22.594  362.183 38.037  15.04993       44.24165 
1 1 1 5   -15 27 o 297.736 22.207  110.075   15.847  133.823   30.450  101.253   18.559  318.850 40.466  283.402 27.469  35.44885       48.90869 
1 1 1 5   -15 28 o 252.995 25.443  80.797    15.330  76.477    22.097  84.805    21.285  238.928 39.700  254.152 35.670  -15.22470      53.37098 
1 1 1 5   -15 29 o 347.410 22.527  151.038   18.792  133.598   26.065  169.917   27.118  319.296 34.352  362.791 31.266  -43.49524      46.45058 
1 1 1 5   -15 30 o 55.678  25.697  -5.5865   8.0583  -2.4723   10.182  -10.8062  13.182  68.606  30.530  68.267  31.963  0.3387985      44.20100 
1 1 1 5   -15 31 o 118.942 37.180  19.431    11.850  19.431    11.850  0.0000    0.0000  118.942 37.180  ?       ?       0.000000       37.17964 
1 1 1 5   -15 32 o 122.520 28.817  20.346    8.3799  20.873    12.792  19.951    11.091  121.438 38.716  119.302 35.723  2.135887       52.67857 
1 1 1 5   -15 33 o 192.461 25.681  48.805    11.635  56.441    15.537  39.055    17.556  202.046 32.990  159.325 44.129  42.72037       55.09688 
1 1 1 5   -15 34 o 101.240 35.517  14.012    10.736  -8.8158   17.890  26.860    13.421  80.182  37.441  133.638 39.114  -53.45608      54.14575 
1 1 1 5   -15 35 f 82.338  30.951  8.0851    8.3487  1.0934    11.364  16.282    12.305  75.042  32.869  106.502 37.963  -31.46006      50.21551 
1 1 1 5   -14 0  o 103.289 22.551  13.441    5.4652  0.0000    0.0000  13.441    5.4652  ?       ?       103.289 22.551  0.000000       22.55059 
1 1 1 5   -14 1  o 604.630 26.549  445.127   38.660  477.017   60.779  423.458   50.102  622.425 40.670  587.703 35.477  34.72192       53.96891 
1 1 1 5   -14 2  o 439.943 16.800  234.626   17.811  235.998   23.362  232.720   27.524  440.565 22.035  436.832 26.219  3.732941       34.24858 
1 1 1 5   -14 3  o 342.144 15.433  141.938   12.715  139.458   17.945  144.439   18.019  338.345 22.089  344.401 21.782  -6.056061      31.02267 
1 1 1 5   -14 4  o 871.815 41.854  936.448   87.836  936.448   87.836  0.0000    0.0000  871.815 41.854  ?       ?       0.000000       41.85425 
1 1 1 5   -14 5  o 262.505 12.123  83.490    7.6623  86.123    10.011  79.766    11.905  266.300 15.641  255.813 19.422  10.48642       24.93703 
1 1 1 5   -14 6  o 200.395 16.174  48.928    7.7588  33.716    10.718  65.675    11.246  164.182 28.047  231.857 20.295  -67.67426      34.61959 
1 1 1 5   -14 7  o 293.337 20.207  104.820   14.223  0.0000    0.0000  104.820   14.223  ?       ?       293.337 20.207  0.000000       20.20709 
1 1 1 5   -14 8  o 339.130 15.498  139.480   12.655  136.251   15.105  147.080   23.177  334.808 18.763  346.502 27.942  -11.69424      33.65737 
1 1 1 5   -14 9  o 1221.12 51.771  1854.34   152.279 1771.10   242.231 1908.74   195.810 1162.96 86.904  1227.52 66.320  -64.55896      109.3184 
1 1 1 5   -14 10 o 784.772 34.295  753.867   64.820  737.738   103.427 764.300   83.183  767.441 56.213  786.713 43.971  -19.27216      71.36741 
1 1 1 5   -14 11 o 91.998  24.241  10.647    5.4586  10.647    5.4586  0.0000    0.0000  91.998  24.241  ?       ?       0.000000       24.24131 
1 1 1 5   -14 12 o 184.950 14.297  41.621    6.3342  51.910    8.1059  25.485    10.151  206.452 16.398  141.975 30.523  64.47749       34.64889 
1 1 1 5   -14 13 o 350.388 17.006  148.969   14.342  134.214   23.072  158.262   18.310  330.808 29.188  360.686 21.120  -29.87857      36.02721 
1 1 1 5   -14 14 o 522.068 26.599  332.203   33.414  0.0000    0.0000  332.203   33.414  ?       ?       522.068 26.599  0.000000       26.59866 
1 1 1 5   -14 15 o 296.930 15.118  106.962   10.802  104.133   12.958  113.406   19.556  292.607 18.436  304.178 26.907  -11.57089      32.61689 
1 1 1 5   -14 16 o 321.748 20.330  126.047   15.711  138.245   21.952  113.235   22.497  335.908 27.305  303.052 31.193  32.85535       41.45540 
1 1 1 5   -14 17 o 375.168 30.958  173.048   27.791  173.048   27.791  0.0000    0.0000  375.168 30.958  ?       ?       0.000000       30.95829 
1 1 1 5   -14 18 o 139.399 20.976  24.113    6.8407  21.341    8.8968  28.122    10.699  129.711 29.125  149.018 30.759  -19.30681      42.36038 
1 1 1 5   -14 19 o 725.476 31.933  645.938   55.793  653.208   71.066  634.257   90.076  725.854 40.717  708.776 53.025  17.07813       66.85452 
1 1 1 5   -14 20 o 730.098 40.478  661.845   71.069  0.0000    0.0000  661.845   71.069  ?       ?       730.098 40.478  0.000000       40.47834 
1 1 1 5   -14 21 o 50.133  23.673  -8.5293   7.5079  4.5027    15.406  -12.5881  8.5980  98.627  40.465  50.428  24.230  48.19843       47.16415 
1 1 1 5   -14 22 o 638.237 28.772  500.558   44.220  499.540   56.218  502.209   71.611  634.008 36.887  629.879 47.440  4.128723       60.09388 
1 1 1 5   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -14 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -14 25 o 402.937 20.783  199.197   20.149  185.546   26.854  216.779   30.478  385.888 29.038  416.599 30.514  -30.71164      42.12310 
1 1 1 5   -14 26 o 77.343  29.336  5.4915    7.5385  6.6970    10.290  4.0950    11.075  87.991  34.046  84.629  34.466  3.361137       48.44582 
1 1 1 5   -14 27 o 332.752 31.428  140.622   24.948  0.0000    0.0000  140.622   24.948  ?       ?       332.752 31.428  0.000000       31.42782 
1 1 1 5   -14 28 o 187.934 20.098  44.022    8.9772  50.804    12.079  35.651    13.418  200.212 25.572  163.818 34.991  36.39378       43.33908 
1 1 1 5   -14 29 o 184.965 23.937  43.404    10.439  44.696    13.337  41.361    16.770  184.884 30.976  173.272 40.774  11.61154       51.20533 
1 1 1 5   -14 30 o 94.786  34.772  10.210    10.418  10.210    10.418  0.0000    0.0000  94.786  34.772  ?       ?       0.000000       34.77189 
1 1 1 5   -14 31 o 94.807  33.079  11.126    9.3044  18.532    11.984  -0.1144   14.764  116.791 37.499  85.226  37.393  31.56452       52.95662 
1 1 1 5   -14 32 o 145.418 25.868  27.880    8.7488  23.610    10.257  39.284    16.762  130.692 32.614  163.458 42.190  -32.76640      53.32574 
1 1 1 5   -14 33 o 311.322 36.471  135.994   26.893  0.0000    0.0000  135.994   26.893  ?       ?       311.322 36.471  0.000000       36.47072 
1 1 1 5   -14 34 o 109.068 29.055  16.496    7.7878  8.4132    11.239  23.961    10.801  88.949  35.234  129.040 34.145  -40.09138      49.06468 
1 1 1 5   -14 35 o 50.482  24.001  -8.2977   7.9735  -3.8398   11.637  -12.2425  10.947  68.838  31.440  57.339  27.495  11.49988       41.76619 
1 1 1 5   -13 0  f 568.636 33.336  396.249   45.563  0.0000    0.0000  396.249   45.563  ?       ?       568.636 33.336  0.000000       33.33552 
1 1 1 5   -13 1  o 786.846 38.954  762.024   73.767  764.045   104.349 760.006   104.297 780.107 55.774  777.964 55.903  2.142761       78.96748 
1 1 1 5   -13 2  o 302.032 18.363  110.972   13.326  105.121   18.840  116.830   18.852  292.602 26.974  308.855 25.510  -16.25327      37.12661 
1 1 1 5   -13 3  o 179.541 17.030  39.403    7.2936  39.403    7.2936  0.0000    0.0000  179.541 17.030  ?       ?       0.000000       17.03040 
1 1 1 5   -13 4  o 360.563 15.687  157.746   13.622  155.569   19.172  159.966   19.359  357.112 22.349  362.159 22.249  -5.047424      31.53554 
1 1 1 5   -13 5  o 585.497 29.969  419.998   42.221  295.940   59.563  545.289   59.858  483.798 51.801  664.697 37.452  -180.8997      63.92167 
1 1 1 5   -13 6  o 94.011  26.173  11.084    6.1586  0.0000    0.0000  11.084    6.1586  ?       ?       94.011  26.173  0.000000       26.17349 
1 1 1 5   -13 7  o 332.422 19.419  134.539   15.517  132.007   21.973  137.058   21.916  327.753 28.038  334.137 27.409  -6.383820      39.20959 
1 1 1 5   -13 8  o 545.105 22.433  361.722   29.458  350.763   41.612  372.733   41.710  534.330 32.409  551.135 31.478  -16.80450      45.18015 
1 1 1 5   -13 9  o 299.473 12.952  108.697   9.3424  115.019   14.427  104.131   12.260  307.307 19.547  292.617 17.433  14.68988       26.19201 
1 1 1 5   -13 10 o 240.911 19.368  70.831    11.170  70.831    11.170  0.0000    0.0000  240.911 19.368  ?       ?       0.000000       19.36821 
1 1 1 5   -13 11 o 728.585 26.927  647.031   47.283  715.125   57.343  502.384   83.576  764.792 31.122  631.834 55.348  132.9581       63.49770 
1 1 1 5   -13 12 o 659.159 33.023  532.020   52.384  497.425   73.840  567.072   74.327  632.026 48.769  676.240 45.797  -44.21313      66.90109 
1 1 1 5   -13 13 f 371.183 20.027  167.481   17.880  0.0000    0.0000  167.481   17.880  ?       ?       371.183 20.027  0.000000       20.02695 
1 1 1 5   -13 14 o 626.961 28.412  479.314   42.893  487.923   68.398  473.735   55.067  627.726 45.440  621.160 36.886  6.565491       58.52733 
1 1 1 5   -13 15 o 401.405 18.062  195.530   17.459  194.301   24.417  196.815   24.973  399.099 25.475  401.614 25.895  -2.514923      36.32463 
1 1 1 5   -13 16 o 194.613 14.957  46.096    6.9737  55.069    9.5597  35.889    10.196  212.364 18.841  169.975 25.643  42.38982       31.82027 
1 1 1 5   -13 17 f 496.865 29.556  302.037   35.293  302.037   35.293  0.0000    0.0000  496.865 29.556  ?       ?       0.000000       29.55565 
1 1 1 5   -13 18 o 830.163 33.424  844.995   66.852  858.216   94.090  831.516   95.001  830.351 47.129  816.620 48.404  13.73126       67.55814 
1 1 1 5   -13 19 o 658.613 26.808  529.679   42.536  521.908   59.703  537.691   60.619  649.934 38.218  659.718 38.224  -9.783203      54.05230 
1 1 1 5   -13 20 o 80.079  28.404  6.7961    6.8808  0.0000    0.0000  6.7961    6.8808  ?       ?       80.079  28.404  0.000000       28.40417 
1 1 1 5   -13 21 o 208.083 15.695  52.772    7.8267  61.268    11.023  44.135    11.114  223.577 20.656  188.653 25.019  34.92384       32.44389 
1 1 1 5   -13 22 o 901.777 35.467  1005.67   77.064  937.653   133.888 1039.37   94.240  846.222 66.059  911.752 42.934  -65.52979      78.78481 
1 1 1 5   -13 23 o 683.344 39.838  584.191   65.438  584.191   65.438  0.0000    0.0000  683.344 39.838  ?       ?       0.000000       39.83783 
1 1 1 5   -13 24 o 281.213 17.087  96.501    11.546  89.564    13.439  116.051   22.560  270.170 20.764  304.950 31.077  -34.77997      37.37560 
1 1 1 5   -13 25 o 344.490 30.022  148.163   24.720  122.398   37.265  168.408   33.034  302.515 52.952  363.871 38.171  -61.35602      65.27625 
1 1 1 5   -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -13 27 o 230.359 19.937  65.604    10.979  76.541    16.473  56.864    14.726  246.213 28.223  211.279 29.688  34.93335       40.96225 
1 1 1 5   -13 28 o 226.652 20.695  63.872    11.199  68.863    14.295  55.942    18.020  233.600 25.776  205.233 37.760  28.36713       45.71866 
1 1 1 5   -13 29 o 147.134 31.130  28.583    10.712  28.583    10.712  0.0000    0.0000  147.134 31.130  ?       ?       0.000000       31.12971 
1 1 1 5   -13 30 o 209.625 21.683  55.324    10.815  47.840    13.315  69.838    18.542  191.332 29.794  229.133 34.596  -37.80156      45.65746 
1 1 1 5   -13 31 o 354.513 21.553  158.066   18.359  143.150   21.965  192.647   33.444  333.103 27.559  377.196 37.210  -44.09329      46.30466 
1 1 1 5   -13 32 o 293.880 28.799  113.517   20.171  0.0000    0.0000  113.517   20.171  ?       ?       293.880 28.799  0.000000       28.79895 
1 1 1 5   -13 33 o 122.218 27.497  20.243    7.9165  20.441    9.3815  19.753    14.753  121.086 31.719  117.941 41.614  3.144424       52.32446 
1 1 1 5   -13 34 o 115.838 33.803  19.176    10.037  15.277    13.093  24.734    15.631  106.061 38.969  127.368 42.924  -21.30802      57.97432 
1 1 1 5   -13 35 o 167.672 35.900  41.302    14.094  41.302    14.094  0.0000    0.0000  167.672 35.900  ?       ?       0.000000       35.90048 
1 1 1 5   -12 0  o 776.156 30.469  737.613   56.982  759.595   80.625  715.676   80.544  782.303 42.853  758.638 44.167  23.66486       61.53922 
1 1 1 5   -12 1  o 424.397 17.630  218.809   18.024  225.415   25.537  212.252   25.443  429.461 24.735  416.545 25.422  12.91565       35.46926 
1 1 1 5   -12 2  o 149.716 22.346  27.861    7.8300  27.861    7.8300  0.0000    0.0000  149.716 22.346  ?       ?       0.000000       22.34594 
1 1 1 5   -12 3  f 197.987 11.944  47.606    5.6823  52.368    7.9260  42.569    8.1507  207.223 15.966  186.361 18.354  20.86150       24.32643 
1 1 1 5   -12 4  o 374.718 20.621  171.302   18.583  143.772   23.401  218.297   30.575  341.444 28.653  420.743 30.303  -79.29883      41.70438 
1 1 1 5   -12 5  o 444.718 34.189  245.194   36.425  0.0000    0.0000  245.194   36.425  ?       ?       444.718 34.189  0.000000       34.18878 
1 1 1 5   -12 6  o 786.926 38.135  769.153   72.235  800.887   100.791 735.642   103.576 792.837 52.961  756.494 57.134  36.34265       77.90505 
1 1 1 5   -12 7  o 531.535 23.964  345.284   30.673  336.733   39.091  358.983   49.478  522.704 31.118  536.910 38.425  -14.20679      49.44510 
1 1 1 5   -12 8  o 257.944 14.762  80.883    9.1547  76.141    11.540  88.933    15.037  249.609 19.299  269.164 23.371  -19.55536      30.30997 
1 1 1 5   -12 9  f 220.423 23.520  59.837    12.323  59.837    12.323  0.0000    0.0000  220.423 23.520  ?       ?       0.000000       23.52015 
1 1 1 5   -12 10 o 349.164 20.096  148.559   16.868  174.898   23.873  122.298   23.838  377.746 26.342  314.326 31.852  63.41919       41.33402 
1 1 1 5   -12 11 o 479.737 22.290  280.356   25.746  273.999   32.755  290.632   41.646  472.814 28.832  485.053 35.816  -12.23935      45.97885 
1 1 1 5   -12 12 o 654.185 31.822  524.489   50.107  0.0000    0.0000  524.489   50.107  ?       ?       654.185 31.822  0.000000       31.82190 
1 1 1 5   -12 13 o 172.058 17.260  36.216    7.0730  35.618    8.3350  37.754    13.369  170.114 20.722  172.929 33.229  -2.815277      39.16081 
1 1 1 5   -12 14 o 399.891 17.808  194.073   17.149  205.982   30.785  188.714   20.650  409.763 31.358  393.791 21.806  15.97174       38.19426 
1 1 1 5   -12 15 o 651.540 26.620  516.991   41.784  505.823   58.836  528.355   59.350  641.471 38.164  655.808 37.644  -14.33624      53.60553 
1 1 1 5   -12 16 o 387.710 23.987  183.204   22.342  183.204   22.342  0.0000    0.0000  387.710 23.987  ?       ?       0.000000       23.98664 
1 1 1 5   -12 17 o 509.224 23.252  315.496   28.511  316.159   44.973  315.050   36.866  506.733 37.017  507.495 30.226  -0.7615356     47.78993 
1 1 1 5   -12 18 o 693.568 30.860  588.366   51.544  618.911   65.640  539.234   83.248  708.829 38.502  655.552 53.053  53.27710       65.55154 
1 1 1 5   -12 19 o 282.595 28.636  98.406    19.268  0.0000    0.0000  98.406    19.268  ?       ?       282.595 28.636  0.000000       28.63614 
1 1 1 5   -12 20 o 414.001 20.410  208.637   20.337  224.392   25.456  180.837   33.814  428.571 24.707  381.564 37.178  47.00778       44.63956 
1 1 1 5   -12 21 o 523.106 28.656  335.556   36.051  344.350   49.908  325.961   52.133  526.264 39.571  510.736 42.670  15.52887       58.19447 
1 1 1 5   -12 22 f 489.078 29.047  293.994   34.143  293.994   34.143  0.0000    0.0000  489.078 29.047  ?       ?       0.000000       29.04692 
1 1 1 5   -12 23 o 277.243 17.502  93.715    11.655  84.697    14.766  108.619   18.982  262.418 23.557  296.700 26.789  -34.28189      35.67319 
1 1 1 5   -12 24 o 202.295 16.541  50.043    8.0082  44.996    10.180  58.237    12.971  190.652 22.553  216.621 25.278  -25.96902      33.87597 
1 1 1 5   -12 25 o 445.178 38.292  250.876   40.755  0.0000    0.0000  250.876   40.755  ?       ?       445.178 38.292  0.000000       38.29194 
1 1 1 5   -12 26 o 335.812 19.267  138.310   15.555  143.887   25.290  134.916   19.727  338.258 31.325  329.898 24.954  8.359802       40.04899 
1 1 1 5   -12 27 o 177.110 21.245  39.087    8.9030  49.748    10.772  16.107    15.815  199.682 22.750  118.693 42.948  80.98838       48.60138 
1 1 1 5   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -12 29 o 307.097 28.935  120.443   21.200  116.955   29.202  124.331   30.827  293.794 42.396  302.202 43.504  -8.407593      60.74541 
1 1 1 5   -12 30 o 102.715 28.765  13.878    7.4152  23.935    9.6148  -0.8842   11.649  134.179 30.389  76.126  33.312  58.05276       45.09113 
1 1 1 5   -12 31 o 259.504 36.360  91.207    22.156  0.0000    0.0000  91.207    22.156  ?       ?       259.504 36.360  0.000000       36.36033 
1 1 1 5   -12 32 o 95.417  28.500  12.101    7.0665  15.540    8.3126  3.1381    13.419  107.061 30.619  85.929  36.663  21.13177       47.76701 
1 1 1 5   -12 33 o 192.166 26.249  48.735    11.860  53.398    15.840  42.786    17.892  195.341 34.867  167.711 43.741  27.63029       55.93768 
1 1 1 5   -12 34 o 80.828  33.749  4.5440    10.978  4.5440    10.978  0.0000    0.0000  80.828  33.749  ?       ?       0.000000       33.74867 
1 1 1 5   -12 35 f 135.170 29.579  25.610    9.3838  30.887    11.771  16.410    15.543  145.680 34.078  108.438 41.874  37.24221       53.98848 
1 1 1 5   -11 0  o 170.884 10.766  35.465    4.4189  32.819    5.6794  39.523    7.0343  163.934 14.499  179.765 16.388  -15.83029      21.88175 
1 1 1 5   -11 1  o 519.420 29.915  332.523   37.355  332.523   37.355  0.0000    0.0000  519.420 29.915  ?       ?       0.000000       29.91548 
1 1 1 5   -11 2  o 595.932 20.314  432.903   29.183  433.432   41.290  432.375   41.254  593.352 28.911  592.622 28.921  0.7294312      40.89339 
1 1 1 5   -11 3  o 234.993 11.881  67.035    6.7185  61.303    9.5031  72.763    9.4997  223.898 17.725  244.286 16.199  -20.38852      24.01234 
1 1 1 5   -11 4  o 426.526 19.144  221.829   19.663  159.868   31.795  260.206   25.022  356.611 37.490  461.151 22.543  -104.5398      43.74579 
1 1 1 5   -11 5  o 62.165  22.290  3.9993    4.2486  0.0000    0.0000  3.9993    4.2486  ?       ?       62.165  22.290  0.000000       22.28999 
1 1 1 5   -11 6  o 634.308 27.719  494.917   42.346  440.439   67.962  529.489   54.140  587.198 48.369  652.840 34.473  -65.64203      59.39610 
1 1 1 5   -11 7  o 220.906 11.844  59.258    6.2935  59.696    8.9718  58.833    8.8304  221.043 16.941  219.454 16.795  1.588928       23.85509 
1 1 1 5   -11 8  o 597.980 44.246  451.817   63.425  451.817   63.425  0.0000    0.0000  597.980 44.246  ?       ?       0.000000       44.24645 
1 1 1 5   -11 9  o 511.437 22.799  319.693   28.080  419.674   39.968  222.244   39.459  584.193 28.424  420.870 39.288  163.3227       48.49175 
1 1 1 5   -11 10 o 315.747 14.599  121.089   11.099  122.332   15.559  119.802   15.837  316.433 20.476  313.018 21.080  3.415222       29.38759 
1 1 1 5   -11 11 o 135.067 20.248  22.658    6.3993  0.0000    0.0000  22.658    6.3993  ?       ?       135.067 20.248  0.000000       20.24789 
1 1 1 5   -11 12 o 417.565 17.656  211.855   17.759  210.544   31.889  212.445   21.382  413.152 32.225  417.532 21.282  -4.380157      38.61843 
1 1 1 5   -11 13 o 452.134 21.640  248.891   23.553  267.788   37.788  236.886   30.119  466.230 33.801  439.674 28.529  26.55609       44.23123 
1 1 1 5   -11 14 o 715.209 31.826  626.156   54.816  658.840   87.579  605.105   70.286  726.285 50.258  699.549 41.807  26.73547       65.37342 
1 1 1 5   -11 15 o 604.570 34.501  448.309   50.147  448.309   50.147  0.0000    0.0000  604.570 34.501  ?       ?       0.000000       34.50076 
1 1 1 5   -11 16 f 870.575 37.877  930.111   79.417  934.928   101.564 922.533   127.405 868.245 48.647  855.334 62.121  12.91168       78.90242 
1 1 1 5   -11 17 o 492.463 20.487  294.538   24.305  298.396   34.193  290.599   34.553  494.235 28.781  487.568 29.492  6.666840       41.20866 
1 1 1 5   -11 18 o 448.992 35.906  248.401   38.597  0.0000    0.0000  248.401   38.597  ?       ?       448.992 35.906  0.000000       35.90602 
1 1 1 5   -11 19 o 556.621 25.066  377.698   33.598  388.714   42.414  359.140   55.051  563.164 31.319  537.725 42.757  25.43909       53.00045 
1 1 1 5   -11 20 o 216.780 19.001  57.444    9.8438  50.840    13.417  65.143    14.486  202.209 28.255  229.678 26.617  -27.46890      38.81769 
1 1 1 5   -11 21 o 707.492 50.893  631.045   86.346  631.045   86.346  0.0000    0.0000  707.492 50.893  ?       ?       0.000000       50.89258 
1 1 1 5   -11 22 o 618.459 25.645  467.647   38.208  458.384   66.422  472.227   46.710  603.954 45.898  619.562 31.330  -15.60815      55.57116 
1 1 1 5   -11 23 f 408.304 21.506  203.580   21.124  199.049   31.579  207.250   28.419  400.642 32.939  410.104 28.888  -9.462036      43.81216 
1 1 1 5   -11 24 o 489.359 40.307  301.473   47.198  0.0000    0.0000  301.473   47.198  ?       ?       489.359 40.307  0.000000       40.30674 
1 1 1 5   -11 25 o 287.926 18.616  101.438   12.871  88.462    15.556  129.595   22.915  267.475 24.357  322.465 29.771  -54.98990      38.46521 
1 1 1 5   -11 26 o 249.092 21.884  76.661    13.027  78.902    17.067  73.534    20.163  250.708 28.715  239.339 36.009  11.36908       46.05626 
1 1 1 5   -11 27 o 498.496 27.051  309.619   32.434  297.999   47.748  319.575   44.195  478.940 41.710  499.893 36.879  -20.95355      55.67608 
1 1 1 5   -11 28 o 216.737 23.432  58.847    12.066  58.847    12.066  0.0000    0.0000  216.737 23.432  ?       ?       0.000000       23.43247 
1 1 1 5   -11 29 o 231.830 22.636  67.420    12.508  78.606    16.087  50.320    19.890  248.472 27.265  190.244 44.158  58.22734       51.89709 
1 1 1 5   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -11 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -11 32 o 117.452 32.619  18.971    9.5781  28.554    12.948  7.3887    14.235  141.936 37.303  94.733  38.884  47.20303       53.88427 
1 1 1 5   -11 33 o 77.137  29.796  6.0273    7.8718  2.5524    9.8627  12.126    13.066  74.786  31.651  100.434 38.493  -25.64804      49.83453 
1 1 1 5   -11 34 o 322.399 27.234  138.146   21.000  136.140   21.578  174.041   91.292  318.864 28.325  199.391 89.863  119.4722       94.22106 
1 1 1 5   -11 35 o 235.976 22.917  72.947    12.892  60.079    16.414  93.665    20.827  204.391 34.491  255.699 34.628  -51.30856      48.87424 
1 1 1 5   -10 0  o 323.905 14.091  127.451   10.992  127.297   13.461  127.758   19.045  323.189 17.315  322.209 24.671  0.9806213      30.14088 
1 1 1 5   -10 1  o 311.245 20.054  118.508   14.989  118.508   14.989  0.0000    0.0000  311.245 20.054  ?       ?       0.000000       20.05443 
1 1 1 5   -10 2  o 621.563 22.771  472.727   34.112  439.874   52.441  496.825   44.913  593.130 36.803  634.404 29.404  -41.27344      47.10695 
1 1 1 5   -10 3  o 596.297 30.656  440.044   43.984  356.211   62.146  524.188   62.261  525.935 49.527  645.402 40.157  -119.4668      63.76136 
1 1 1 5   -10 4  o 221.566 22.736  60.601    11.989  0.0000    0.0000  60.601    11.989  ?       ?       221.566 22.736  0.000000       22.73600 
1 1 1 5   -10 5  o 141.954 9.8625  24.498    3.3589  22.436    4.6522  26.744    4.8548  135.231 14.474  147.879 13.756  -12.64830      19.96845 
1 1 1 5   -10 6  o 399.326 18.203  194.434   17.502  179.635   28.440  203.456   22.205  380.072 31.271  407.397 22.666  -27.32489      38.62149 
1 1 1 5   -10 7  o 494.181 37.399  306.284   44.288  306.284   44.288  0.0000    0.0000  494.181 37.399  ?       ?       0.000000       37.39898 
1 1 1 5   -10 8  o 203.059 12.434  50.141    6.0664  60.211    7.6868  33.511    9.8779  222.333 14.398  163.418 25.900  58.91586       29.63279 
1 1 1 5   -10 9  o 477.824 21.806  279.198   25.088  278.310   40.593  279.747   31.913  471.931 35.897  476.365 27.871  -4.433044      45.44684 
1 1 1 5   -10 10 o 255.938 19.514  80.193    11.967  75.100    20.437  82.850    14.762  243.606 35.818  259.291 23.848  -15.68433      43.03149 
1 1 1 5   -10 11 o 574.680 42.909  415.674   59.103  0.0000    0.0000  415.674   59.103  ?       ?       574.680 42.909  0.000000       42.90898 
1 1 1 5   -10 12 o 260.303 13.539  82.287    8.4793  81.667    11.860  82.935    12.127  258.542 19.137  260.505 19.422  -1.963257      27.26635 
1 1 1 5   -10 13 o 402.740 19.122  197.363   18.539  196.341   29.951  197.998   23.605  399.041 31.341  402.387 24.414  -3.346344      39.72734 
1 1 1 5   -10 14 o 427.479 21.588  222.541   22.208  222.541   22.208  0.0000    0.0000  427.479 21.588  ?       ?       0.000000       21.58841 
1 1 1 5   -10 15 o 793.353 31.688  769.987   60.572  789.490   85.479  750.316   85.846  798.243 44.532  777.486 45.940  20.75720       63.98056 
1 1 1 5   -10 16 o 715.824 31.424  626.209   54.173  645.540   86.148  613.565   69.673  720.214 49.853  705.489 41.084  14.72485       64.60078 
1 1 1 5   -10 17 o 311.872 21.527  118.524   16.109  0.0000    0.0000  118.524   16.109  ?       ?       311.872 21.527  0.000000       21.52671 
1 1 1 5   -10 18 o 1030.64 51.128  1321.69   126.819 1364.05   178.719 1278.72   179.985 1032.02 72.186  996.520 75.371  35.49469       104.3625 
1 1 1 5   -10 19 o 547.432 28.125  366.152   37.046  367.784   51.657  364.424   53.156  545.500 39.492  542.539 40.884  2.961304       56.84265 
1 1 1 5   -10 20 o 303.147 18.686  111.877   13.610  117.849   15.449  91.182    28.758  310.871 20.703  267.481 46.204  43.39069       50.62973 
1 1 1 5   -10 21 o 646.269 37.082  516.183   57.614  516.183   57.614  0.0000    0.0000  646.269 37.082  ?       ?       0.000000       37.08188 
1 1 1 5   -10 22 o 541.821 22.207  357.861   28.988  362.646   34.589  346.569   53.133  544.349 26.398  526.574 42.147  17.77509       49.73157 
1 1 1 5   -10 23 o 456.692 26.297  255.849   28.871  266.174   39.589  244.118   42.196  462.783 35.709  441.454 40.027  21.32950       53.64033 
1 1 1 5   -10 24 o 266.523 24.395  87.564    15.523  0.0000    0.0000  87.564    15.523  ?       ?       266.523 24.395  0.000000       24.39537 
1 1 1 5   -10 25 o 181.846 22.782  41.076    9.7827  44.850    13.068  36.265    14.755  188.410 29.712  167.106 37.497  21.30432       47.84193 
1 1 1 5   -10 26 o 234.753 22.369  68.201    12.524  70.325    16.566  65.367    19.134  236.264 29.697  225.338 36.414  10.92621       46.98813 
1 1 1 5   -10 27 o 509.109 31.628  326.394   38.682  326.394   38.682  0.0000    0.0000  509.109 31.628  ?       ?       0.000000       31.62764 
1 1 1 5   -10 28 o 306.701 19.322  116.035   14.234  104.136   16.907  145.007   26.381  288.597 24.497  336.527 32.890  -47.92969      41.01009 
1 1 1 5   -10 29 o 255.202 21.574  81.304    13.168  69.750    17.219  97.579    20.436  231.901 31.575  274.980 31.342  -43.07924      44.48953 
1 1 1 5   -10 30 o 104.834 37.892  13.090    12.306  0.0000    0.0000  13.090    12.306  ?       ?       104.834 37.892  0.000000       37.89186 
1 1 1 5   -10 31 o 159.503 23.122  32.615    8.6446  29.883    10.548  38.206    15.088  149.617 30.242  165.396 38.507  -15.77969      48.96280 
1 1 1 5   -10 32 f 170.194 55.030  47.163    25.778  47.163    25.778  0.0000    0.0000  170.194 55.030  ?       ?       0.000000       55.03006 
1 1 1 5   -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -10 34 o 86.633  29.565  9.7696    7.4173  -1.3892   9.2093  30.374    12.514  65.281  29.044  144.392 36.020  -79.11118      46.27068 
1 1 1 5   -10 35 o 68.784  31.336  -3.4580   11.468  0.0000    0.0000  -3.4580   11.468  ?       ?       68.784  31.336  0.000000       31.33611 
1 1 1 5   -9  0  o 239.624 23.217  70.829    13.263  70.829    13.263  0.0000    0.0000  239.624 23.217  ?       ?       0.000000       23.21703 
1 1 1 5   -9  1  o 465.513 19.611  264.384   21.991  279.916   31.117  248.887   31.082  476.737 27.148  448.873 28.834  27.86386       39.60310 
1 1 1 5   -9  2  f 357.728 14.480  155.470   12.480  130.718   17.561  180.725   17.739  326.450 22.418  384.847 19.152  -58.39676      29.48476 
1 1 1 5   -9  3  o 142.687 21.967  25.405    7.3248  0.0000    0.0000  25.405    7.3248  ?       ?       142.687 21.967  0.000000       21.96692 
1 1 1 5   -9  4  o 360.824 14.292  158.135   12.426  174.059   19.321  146.904   16.226  377.200 21.303  346.828 19.457  30.37173       28.85131 
1 1 1 5   -9  5  o 378.483 18.019  174.589   16.418  177.994   20.751  168.892   26.845  381.115 22.655  368.996 30.404  12.11914       37.91621 
1 1 1 5   -9  6  o 223.801 16.549  61.169    8.8786  61.169    8.8786  0.0000    0.0000  223.801 16.549  ?       ?       0.000000       16.54949 
1 1 1 5   -9  7  f 408.332 20.969  203.866   20.603  202.660   23.490  207.887   42.893  406.304 24.054  403.475 44.788  2.829254       50.83871 
1 1 1 5   -9  8  o 674.487 24.852  558.022   40.398  593.972   57.118  522.037   57.146  690.965 34.348  646.262 36.778  44.70294       50.32340 
1 1 1 5   -9  9  o 107.863 14.363  14.361    3.6473  15.151    4.7820  13.261    5.6395  110.081 18.659  102.133 23.378  7.947350       29.91124 
1 1 1 5   -9  10 o 640.967 36.328  513.083   55.986  0.0000    0.0000  513.083   55.986  ?       ?       640.967 36.328  0.000000       36.32836 
1 1 1 5   -9  11 o 594.996 24.126  433.751   34.584  425.910   41.733  450.937   61.787  587.435 29.521  597.178 43.147  -9.742920      52.27974 
1 1 1 5   -9  12 o 66.263  20.299  5.3516    3.5529  12.663    4.9747  -2.2608   5.0760  100.095 21.244  47.711  21.371  52.38410       30.13395 
1 1 1 5   -9  13 o 118.951 20.148  17.672    5.5796  17.672    5.5796  0.0000    0.0000  118.951 20.148  ?       ?       0.000000       20.14760 
1 1 1 5   -9  14 o 622.070 27.915  473.625   41.817  492.000   66.870  461.824   53.588  627.553 44.424  611.297 36.477  16.25592       57.48061 
1 1 1 5   -9  15 o 563.731 29.123  388.827   39.501  402.014   55.467  375.257   56.268  569.688 40.595  549.545 42.747  20.14325       58.95160 
1 1 1 5   -9  16 o 662.864 47.261  546.318   75.136  0.0000    0.0000  546.318   75.136  ?       ?       662.864 47.261  0.000000       47.26107 
1 1 1 5   -9  17 o 745.965 29.450  678.866   52.934  695.334   93.083  670.995   64.352  746.792 51.952  739.654 36.147  7.138306       63.29018 
1 1 1 5   -9  18 o 393.904 22.679  188.941   21.476  218.501   29.822  157.096   30.953  422.505 29.420  356.440 36.484  66.06491       46.86803 
1 1 1 5   -9  19 o 361.841 18.875  159.137   16.431  153.592   20.092  170.334   28.552  354.773 23.592  372.057 32.100  -17.28360      39.83735 
1 1 1 5   -9  20 o 592.254 34.095  431.322   48.544  431.322   48.544  0.0000    0.0000  592.254 34.095  ?       ?       0.000000       34.09452 
1 1 1 5   -9  21 o 367.366 22.221  164.686   19.616  164.525   26.680  164.876   28.940  365.452 30.518  365.180 33.188  0.2721558      45.08674 
1 1 1 5   -9  22 o 538.131 24.854  353.830   32.202  332.531   49.843  369.091   42.190  516.589 40.283  547.473 32.061  -30.88434      51.48411 
1 1 1 5   -9  23 o 575.261 30.176  407.274   41.762  0.0000    0.0000  407.274   41.762  ?       ?       575.261 30.176  0.000000       30.17607 
1 1 1 5   -9  24 f 208.025 20.797  53.237    10.305  59.901    13.872  45.031    15.393  219.529 26.724  187.793 35.246  31.73570       44.23160 
1 1 1 5   -9  25 o 396.888 25.271  194.110   24.088  187.505   32.286  202.402   36.177  386.468 34.982  400.341 37.881  -13.87332      51.56260 
1 1 1 5   -9  26 o 89.280  31.149  8.9808    8.2507  8.9808    8.2507  0.0000    0.0000  89.280  31.149  ?       ?       0.000000       31.14946 
1 1 1 5   -9  27 o 330.412 18.013  133.857   14.315  127.142   16.494  154.353   28.817  320.966 21.408  347.873 34.778  -26.90692      40.83838 
1 1 1 5   -9  28 o 90.736  28.627  10.271    7.0095  18.129    9.4515  0.6653    10.449  117.664 32.297  75.715  32.330  41.94918       45.69776 
1 1 1 5   -9  29 o 389.004 34.942  197.113   32.466  0.0000    0.0000  197.113   32.466  ?       ?       389.004 34.942  0.000000       34.94199 
1 1 1 5   -9  30 o 104.499 28.433  14.387    7.3627  17.715    9.2869  8.7547    12.080  115.218 32.164  94.838  36.836  20.38011       48.90190 
1 1 1 5   -9  31 o 44.458  21.033  -6.5345   5.9782  -8.0118   7.5080  -3.9754   9.8819  49.821  23.570  65.041  29.415  -15.21914      37.69385 
1 1 1 5   -9  32 o 173.354 29.812  40.249    12.027  40.249    12.027  0.0000    0.0000  173.354 29.812  ?       ?       0.000000       29.81167 
1 1 1 5   -9  33 o 207.368 22.270  55.409    10.975  63.852    13.830  41.054    18.034  219.935 26.586  163.291 44.528  56.64394       51.86110 
1 1 1 5   -9  34 o 202.256 59.695  76.502    31.150  76.502    31.150  0.0000    0.0000  202.256 59.695  ?       ?       0.000000       59.69488 
1 1 1 5   -9  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -8  0  o 561.907 24.796  386.909   33.554  402.797   42.784  361.518   54.084  570.909 31.159  535.613 42.165  35.29559       52.42882 
1 1 1 5   -8  1  o 224.354 17.168  61.474    9.2284  46.886    10.327  119.305   20.561  194.859 22.356  310.796 27.693  -115.9366      35.59050 
1 1 1 5   -8  2  o 365.910 29.219  165.303   25.598  0.0000    0.0000  165.303   25.598  ?       ?       365.910 29.219  0.000000       29.21934 
1 1 1 5   -8  3  o 115.655 11.958  16.362    3.2907  19.212    4.6455  13.492    4.6620  124.886 15.758  103.715 19.330  21.17120       24.93902 
1 1 1 5   -8  4  o 529.793 24.233  343.315   30.913  359.878   49.991  333.061   39.336  537.037 38.820  519.457 31.514  17.57983       50.00105 
1 1 1 5   -8  5  o 427.909 17.997  222.810   18.551  215.878   22.206  238.825   33.752  420.365 21.957  439.331 32.042  -18.96594      38.84347 
1 1 1 5   -8  6  o 435.393 33.351  235.238   34.789  235.238   34.789  0.0000    0.0000  435.393 33.351  ?       ?       0.000000       33.35057 
1 1 1 5   -8  7  o 281.405 13.852  96.212    9.3818  107.808   11.814  76.419    15.436  297.531 16.512  248.495 26.119  49.03581       30.90090 
1 1 1 5   -8  8  o 624.598 27.906  480.297   41.974  467.153   67.481  488.592   53.606  605.623 46.509  626.177 35.607  -20.55359      58.57368 
1 1 1 5   -8  9  o 451.374 22.331  249.441   24.259  0.0000    0.0000  249.441   24.259  ?       ?       451.374 22.331  0.000000       22.33093 
1 1 1 5   -8  10 o 403.615 17.014  198.396   16.542  198.952   19.777  197.101   30.180  403.413 20.372  398.019 31.669  5.394653       37.65525 
1 1 1 5   -8  11 o 348.182 16.828  147.680   14.104  148.913   17.788  145.593   23.146  348.707 21.230  342.913 28.208  5.793732       35.30392 
1 1 1 5   -8  12 o 447.472 27.115  246.648   29.155  246.648   29.155  0.0000    0.0000  447.472 27.115  ?       ?       0.000000       27.11463 
1 1 1 5   -8  13 o 319.024 16.460  123.852   12.634  132.996   20.719  118.439   15.941  328.624 26.336  311.094 21.354  17.53030       33.90535 
1 1 1 5   -8  14 o 456.049 21.159  253.498   23.233  252.575   29.337  255.052   38.048  453.876 26.893  453.698 35.006  0.1782532      44.14420 
1 1 1 5   -8  15 o 343.654 24.068  144.406   19.842  0.0000    0.0000  144.406   19.842  ?       ?       343.654 24.068  0.000000       24.06799 
1 1 1 5   -8  16 o 655.092 37.550  528.363   59.139  0.0000    0.0000  528.363   59.139  ?       ?       655.092 37.550  0.000000       37.55041 
1 1 1 5   -8  17 o 531.930 24.415  344.441   31.270  352.691   49.748  339.053   40.206  534.906 38.786  526.210 31.797  8.696228       50.15391 
1 1 1 5   -8  18 o 309.602 15.323  116.276   11.418  111.300   13.288  130.316   22.320  302.569 18.276  325.928 28.658  -23.35971      33.98910 
1 1 1 5   -8  19 o 332.791 27.978  135.824   22.270  135.824   22.270  0.0000    0.0000  332.791 27.978  ?       ?       0.000000       27.97786 
1 1 1 5   -8  20 o 593.435 27.233  430.122   38.913  427.181   61.314  432.105   50.353  586.091 43.646  592.449 35.365  -6.358398      56.17531 
1 1 1 5   -8  21 o 314.126 20.308  120.326   15.319  111.633   20.582  131.123   22.937  300.978 28.671  326.235 29.439  -25.25787      41.09322 
1 1 1 5   -8  22 o 128.161 35.814  20.828    11.508  0.0000    0.0000  20.828    11.508  ?       ?       128.161 35.814  0.000000       35.81372 
1 1 1 5   -8  23 o 866.538 34.749  928.019   72.549  900.956   87.515  987.484   129.724 848.670 42.852  872.257 62.006  -23.58661      75.37285 
1 1 1 5   -8  24 o 422.996 25.143  219.677   25.560  208.659   34.399  233.260   38.194  408.931 35.184  431.799 36.995  -22.86798      51.05428 
1 1 1 5   -8  25 o 363.644 32.514  165.295   28.244  165.295   28.244  0.0000    0.0000  363.644 32.514  ?       ?       0.000000       32.51446 
1 1 1 5   -8  26 o 237.485 18.721  69.278    10.647  66.629    12.810  75.199    19.148  231.795 23.202  243.108 33.516  -11.31268      40.76350 
1 1 1 5   -8  27 o 73.121  26.735  5.4686    6.1508  4.1989    7.3567  8.4176    11.211  73.202  28.655  94.023  35.749  -20.82170      45.81619 
1 1 1 5   -8  28 o 521.647 50.314  371.426   62.579  0.0000    0.0000  371.426   62.579  ?       ?       521.647 50.314  0.000000       50.31372 
1 1 1 5   -8  29 o 225.798 17.973  63.111    9.7168  62.468    14.442  63.642    13.134  220.980 27.675  224.352 24.655  -3.371353      37.06456 
1 1 1 5   -8  30 o 57.507  24.887  -0.3548   6.3510  -7.1507   8.0751  10.666    10.283  53.659  25.088  95.817  34.637  -42.15837      42.76835 
1 1 1 5   -8  31 o 108.612 31.074  15.836    8.5598  15.836    8.5598  0.0000    0.0000  108.612 31.074  ?       ?       0.000000       31.07407 
1 1 1 5   -8  32 o 216.233 21.260  59.474    10.955  55.565    13.802  66.130    18.010  204.794 28.703  219.084 35.246  -14.29019      45.45454 
1 1 1 5   -8  33 f 87.735  28.444  10.128    6.8843  10.947    7.9245  7.6064    13.900  91.255  30.561  92.954  38.318  -1.699181      49.01257 
1 1 1 5   -8  34 o 247.576 45.306  95.205    26.082  0.0000    0.0000  95.205    26.082  ?       ?       247.576 45.306  0.000000       45.30614 
1 1 1 5   -8  35 o 115.942 27.216  18.643    7.4867  15.459    8.6290  28.339    15.057  104.072 31.585  133.499 41.935  -29.42729      52.49918 
1 1 1 5   -7  0  o 157.364 10.246  30.075    3.8715  27.001    4.4540  39.575    7.8300  148.830 12.512  179.610 18.313  -30.78044      22.17921 
1 1 1 5   -7  1  o 229.546 21.939  64.698    12.010  0.0000    0.0000  64.698    12.010  ?       ?       229.546 21.939  0.000000       21.93861 
1 1 1 5   -7  2  o 382.237 15.886  177.410   14.628  178.490   20.687  176.331   20.687  382.272 22.515  379.916 22.657  2.355652       31.94209 
1 1 1 5   -7  3  o 290.645 12.918  102.452   9.0418  103.348   12.815  101.565   12.759  291.228 18.320  288.683 18.403  2.545593       25.96690 
1 1 1 5   -7  4  o 515.253 17.558  322.484   21.810  339.587   30.881  305.464   30.806  527.263 24.325  499.687 25.622  27.57651       35.32976 
1 1 1 5   -7  5  o 192.817 14.909  45.315    6.8863  45.315    6.8863  0.0000    0.0000  192.817 14.909  ?       ?       0.000000       14.90886 
1 1 1 5   -7  6  o 211.449 12.187  54.291    6.1952  69.523    10.585  46.356    7.6405  238.557 18.524  194.820 16.396  43.73608       24.73846 
1 1 1 5   -7  7  o 610.102 24.197  454.971   35.569  450.351   50.293  459.594   50.312  603.063 34.690  609.394 34.336  -6.330688      48.80941 
1 1 1 5   -7  8  o 452.405 22.270  250.150   24.249  0.0000    0.0000  250.150   24.249  ?       ?       452.405 22.270  0.000000       22.27008 
1 1 1 5   -7  9  o 156.020 11.536  29.633    4.3146  28.391    5.2847  32.114    7.4721  152.312 14.548  161.251 19.596  -8.938065      24.40567 
1 1 1 5   -7  10 o 585.826 29.870  424.174   42.106  411.709   59.471  436.704   59.623  569.725 43.568  587.645 42.309  -17.91968      60.73074 
1 1 1 5   -7  11 o 307.093 17.531  115.082   12.943  123.826   19.478  108.167   17.321  316.676 25.697  296.169 24.442  20.50635       35.46486 
1 1 1 5   -7  12 o 378.088 30.120  177.339   27.266  177.339   27.266  0.0000    0.0000  378.088 30.120  ?       ?       0.000000       30.11960 
1 1 1 5   -7  13 o 242.877 16.469  71.949    9.5999  68.572    13.366  75.547    13.797  235.741 23.811  247.650 23.351  -11.90855      33.35044 
1 1 1 5   -7  14 o 342.713 15.625  142.709   12.894  155.675   23.599  137.191   15.395  355.573 27.710  335.465 19.087  20.10815       33.64746 
1 1 1 5   -7  15 f 197.244 19.265  47.667    9.0571  0.0000    0.0000  47.667    9.0571  ?       ?       197.244 19.265  0.000000       19.26512 
1 1 1 5   -7  16 o 702.780 31.061  604.460   52.570  593.598   66.902  621.990   84.993  693.261 40.145  705.245 50.248  -11.98370      64.31527 
1 1 1 5   -7  17 o 114.667 18.944  16.351    5.0613  12.184    7.1689  20.493    7.1467  98.939  28.479  127.844 24.037  -28.90523      37.26696 
1 1 1 5   -7  18 o 525.353 39.338  340.395   49.532  340.395   49.532  0.0000    0.0000  525.353 39.338  ?       ?       0.000000       39.33827 
1 1 1 5   -7  19 o 502.542 23.381  307.425   28.290  290.267   35.398  337.758   47.065  486.898 30.263  523.471 37.490  -36.57230      48.17986 
1 1 1 5   -7  20 o 199.570 18.366  48.691    8.7496  44.897    11.416  54.092    13.621  190.406 25.474  208.879 27.692  -18.47296      37.62654 
1 1 1 5   -7  21 o 724.882 53.317  663.881   92.654  0.0000    0.0000  663.881   92.654  ?       ?       724.882 53.317  0.000000       53.31672 
1 1 1 5   -7  22 o 463.934 22.260  262.503   24.860  267.147   30.785  253.797   42.149  466.799 27.437  451.383 39.062  15.41559       47.73534 
1 1 1 5   -7  23 o 536.893 29.105  354.412   37.584  355.048   51.432  353.683   55.057  532.990 40.268  530.528 43.364  2.462524       59.17707 
1 1 1 5   -7  24 o 665.350 51.610  568.187   82.254  568.187   82.254  0.0000    0.0000  665.350 51.610  ?       ?       0.000000       51.61017 
1 1 1 5   -7  25 o 683.029 33.031  580.930   54.307  572.241   67.650  596.677   91.072  671.670 41.928  672.870 56.586  -1.199829      70.42711 
1 1 1 5   -7  26 o 219.746 19.821  59.516    10.402  66.241    13.627  50.124    16.104  230.625 24.867  197.119 35.128  33.50597       43.03852 
1 1 1 5   -7  27 o 219.891 32.184  61.924    16.580  0.0000    0.0000  61.924    16.580  ?       ?       219.891 32.184  0.000000       32.18441 
1 1 1 5   -7  28 o 112.564 26.413  16.433    7.0537  26.618    8.8521  -1.2809   11.674  143.927 26.450  76.428  33.399  67.49876       42.60410 
1 1 1 5   -7  29 o 282.331 19.605  98.925    13.280  100.642   16.056  95.208    23.629  283.015 23.717  267.558 37.617  15.45743       44.46983 
1 1 1 5   -7  30 o 147.529 25.559  28.177    8.7738  28.177    8.7738  0.0000    0.0000  147.529 25.559  ?       ?       0.000000       25.55919 
1 1 1 5   -7  31 o 164.242 21.916  34.416    8.4736  40.677    10.576  23.189    14.162  177.226 25.446  128.671 40.704  48.55426       48.00274 
1 1 1 5   -7  32 o 65.376  25.981  3.4204    6.1303  0.8346    7.0017  11.913    12.689  62.153  26.500  100.306 38.056  -38.15299      46.37371 
1 1 1 5   -7  33 o 82.823  35.554  3.0066    12.761  0.0000    0.0000  3.0066    12.761  ?       ?       82.823  35.554  0.000000       35.55375 
1 1 1 5   -7  34 o 273.014 33.563  104.765   21.657  65.248    35.921  127.333   27.146  174.305 64.459  294.058 39.214  -119.7538      75.45017 
1 1 1 5   -7  35 o 98.860  27.455  13.600    6.7855  10.754    7.7671  22.774    13.945  89.151  30.257  121.175 40.539  -32.02399      50.58564 
1 1 1 5   -6  0  o 524.370 31.479  338.185   39.668  0.0000    0.0000  338.185   39.668  ?       ?       524.370 31.479  0.000000       31.47908 
1 1 1 5   -6  1  o 713.106 28.455  622.274   48.891  664.030   86.733  602.827   59.190  726.770 49.732  699.363 35.169  27.40729       60.91090 
1 1 1 5   -6  2  o 757.383 27.576  701.115   50.338  702.795   77.358  699.881   66.293  751.795 42.798  753.199 36.566  -1.404114      56.29176 
1 1 1 5   -6  3  o 343.205 14.233  142.854   11.768  152.365   16.664  133.392   16.621  353.744 19.589  330.708 20.924  23.03650       28.66266 
1 1 1 5   -6  4  o 675.780 37.678  564.579   61.228  564.579   61.228  0.0000    0.0000  675.780 37.678  ?       ?       0.000000       37.67813 
1 1 1 5   -6  5  o 520.314 19.551  329.175   24.516  372.732   34.708  285.804   34.633  552.195 26.109  482.398 29.885  69.79672       39.68333 
1 1 1 5   -6  6  o 482.311 21.725  283.497   25.231  279.036   32.020  290.803   40.980  477.019 27.926  484.796 35.254  -7.776276      44.97503 
1 1 1 5   -6  7  o 298.706 25.253  109.633   18.041  0.0000    0.0000  109.633   18.041  ?       ?       298.706 25.253  0.000000       25.25304 
1 1 1 5   -6  8  o 124.967 8.9370  18.975    2.6785  17.767    5.4493  19.360    3.0757  119.369 19.588  126.113 10.189  -6.743080      22.07903 
1 1 1 5   -6  9  o 355.320 16.770  153.628   14.345  155.339   18.034  150.679   23.671  356.486 21.047  349.319 28.311  7.166473       35.27711 
1 1 1 5   -6  10 o 246.533 13.273  73.882    7.8707  70.868    13.136  75.570    9.8308  239.756 22.974  248.881 16.454  -9.125381      28.25857 
1 1 1 5   -6  11 o 162.391 19.587  32.585    7.5244  32.585    7.5244  0.0000    0.0000  162.391 19.587  ?       ?       0.000000       19.58745 
1 1 1 5   -6  12 o 595.766 23.737  435.052   34.074  440.584   48.109  429.484   48.267  595.046 33.625  587.182 34.196  7.864502       47.95875 
1 1 1 5   -6  13 o 186.321 12.185  42.225    5.4509  44.547    9.5962  41.119    6.6231  189.974 21.289  183.480 15.085  6.493881       26.09157 
1 1 1 5   -6  14 o 382.423 19.527  178.300   17.969  0.0000    0.0000  178.300   17.969  ?       ?       382.423 19.527  0.000000       19.52745 
1 1 1 5   -6  15 o 577.589 26.589  407.987   36.977  430.802   59.087  393.301   47.407  588.016 41.896  564.417 34.962  23.59918       54.56799 
1 1 1 5   -6  16 o 196.697 13.742  47.042    6.4849  46.673    8.8798  47.464    9.4929  195.265 19.080  196.753 20.275  -1.487564      27.84048 
1 1 1 5   -6  17 o 373.190 29.039  170.671   25.957  170.671   25.957  0.0000    0.0000  373.190 29.039  ?       ?       0.000000       29.03854 
1 1 1 5   -6  18 o 902.122 44.871  1005.62   97.420  964.906   136.833 1047.46   138.733 872.390 65.445  910.360 63.521  -37.96979      91.20325 
1 1 1 5   -6  19 o 383.110 22.082  178.750   20.337  163.152   27.737  196.885   29.908  364.170 31.869  400.450 31.181  -36.28040      44.58572 
1 1 1 5   -6  20 o 350.820 20.452  149.879   17.247  0.0000    0.0000  149.879   17.247  ?       ?       350.820 20.452  0.000000       20.45221 
1 1 1 5   -6  21 o 672.878 27.337  553.465   44.316  582.485   62.038  523.229   63.326  686.552 37.572  649.322 40.599  37.23041       55.31679 
1 1 1 5   -6  22 o 207.691 16.906  52.656    8.4035  47.936    12.517  56.529    11.339  196.304 27.135  214.411 22.227  -18.10635      35.07698 
1 1 1 5   -6  23 o 599.509 32.455  443.661   46.799  425.401   64.150  464.434   68.423  580.510 46.152  606.141 47.127  -25.63110      65.96217 
1 1 1 5   -6  24 o 633.967 36.644  501.155   55.846  501.155   55.846  0.0000    0.0000  633.967 36.644  ?       ?       0.000000       36.64399 
1 1 1 5   -6  25 o 418.064 20.889  214.037   21.017  207.216   25.436  228.709   37.309  409.781 25.843  426.043 36.628  -16.26236      44.82668 
1 1 1 5   -6  26 o 251.540 23.290  78.430    13.983  78.865    20.018  78.016    19.541  248.577 34.266  247.478 33.571  1.099503       47.97056 
1 1 1 5   -6  27 o 485.669 35.360  300.979   41.176  245.604   67.024  334.548   52.185  407.811 70.633  505.637 43.161  -97.82538      82.77599 
1 1 1 5   -6  28 o 205.249 20.758  52.484    10.145  48.974    12.884  58.210    16.456  195.713 28.070  211.443 33.340  -15.73010      43.58327 
1 1 1 5   -6  29 o 52.655  22.892  -0.6301   5.4242  -0.6547   6.6269  -0.5799   9.4419  58.224  25.308  69.509  30.211  -11.28527      39.41027 
1 1 1 5   -6  30 o 142.055 27.748  26.498    9.1749  26.498    9.1749  0.0000    0.0000  142.055 27.748  ?       ?       0.000000       27.74816 
1 1 1 5   -6  31 o 207.422 21.390  54.531    10.558  56.129    12.862  51.231    18.488  208.088 26.180  189.310 41.590  18.77823       49.14404 
1 1 1 5   -6  32 o 174.795 41.507  44.946    17.253  0.0000    0.0000  44.946    17.253  ?       ?       174.795 41.507  0.000000       41.50657 
1 1 1 5   -6  33 o 187.828 21.543  45.496    9.5925  40.052    11.292  59.605    18.180  172.370 28.103  202.517 38.592  -30.14648      47.74006 
1 1 1 5   -6  34 o 251.408 22.736  82.459    13.651  64.908    16.678  118.084   23.760  214.073 33.356  287.580 34.938  -73.50720      48.30433 
1 1 1 5   -6  35 o 163.654 26.288  36.351    10.035  36.351    10.035  0.0000    0.0000  163.654 26.288  ?       ?       0.000000       26.28788 
1 1 1 5   -5  0  o 589.404 42.723  432.182   60.381  0.0000    0.0000  432.182   60.381  ?       ?       589.404 42.723  0.000000       42.72319 
1 1 1 5   -5  1  o 170.541 13.522  35.416    5.5218  39.587    7.8535  31.337    7.7653  179.756 18.354  159.347 20.672  20.40944       27.64430 
1 1 1 5   -5  2  o 100.597 7.6808  12.297    1.8513  12.372    2.6759  12.228    2.5639  100.531 11.216  99.989  10.792  0.5425720      15.56501 
1 1 1 5   -5  3  o 386.105 22.733  181.840   21.097  181.840   21.097  0.0000    0.0000  386.105 22.733  ?       ?       0.000000       22.73336 
1 1 1 5   -5  4  o 229.644 10.068  63.871    5.5685  84.270    8.8985  50.741    7.1390  263.485 14.040  204.208 14.576  59.27751       20.23804 
1 1 1 5   -5  5  o 626.750 27.513  480.211   41.529  488.436   52.997  467.125   66.848  629.677 35.000  611.473 45.611  18.20398       57.49196 
1 1 1 5   -5  6  o 514.641 37.999  328.284   46.880  0.0000    0.0000  328.284   46.880  ?       ?       514.641 37.999  0.000000       37.99916 
1 1 1 5   -5  7  o 160.076 13.407  31.236    5.1338  32.036    7.2547  30.434    7.2658  161.351 18.987  157.110 19.579  4.241150       27.27370 
1 1 1 5   -5  8  o 579.178 25.872  410.466   36.085  432.612   58.212  396.645   45.986  588.625 41.223  566.638 33.768  21.98688       53.28860 
1 1 1 5   -5  9  o 447.724 23.598  245.273   25.417  250.613   35.932  239.924   35.960  449.616 33.339  439.588 34.151  10.02829       47.72660 
1 1 1 5   -5  10 o 225.200 16.122  61.887    8.7072  61.887    8.7072  0.0000    0.0000  225.200 16.122  ?       ?       0.000000       16.12166 
1 1 1 5   -5  11 o 383.942 18.290  179.794   16.905  173.916   21.233  189.971   27.939  376.341 23.487  391.426 29.789  -15.08441      37.93413 
1 1 1 5   -5  12 o 338.312 14.791  139.179   12.052  143.925   16.971  134.351   17.117  342.882 20.596  331.021 21.536  11.86066       29.79915 
1 1 1 5   -5  13 o 580.853 43.016  426.936   59.894  0.0000    0.0000  426.936   59.894  ?       ?       580.853 43.016  0.000000       43.01626 
1 1 1 5   -5  14 f 219.204 13.396  58.424    7.0556  71.450    12.066  51.656    8.6978  241.364 20.912  205.477 17.706  35.88702       27.40107 
1 1 1 5   -5  15 o 720.278 31.319  637.151   54.331  681.615   69.196  565.669   87.735  741.692 38.778  666.787 54.989  74.90485       67.28748 
1 1 1 5   -5  16 o 465.755 34.708  267.302   38.747  267.302   38.747  0.0000    0.0000  465.755 34.708  ?       ?       0.000000       34.70792 
1 1 1 5   -5  17 o 468.043 34.484  269.292   38.692  269.292   38.692  0.0000    0.0000  468.043 34.484  ?       ?       0.000000       34.48382 
1 1 1 5   -5  18 o 538.724 27.825  354.133   36.067  350.694   50.039  357.851   52.033  533.314 39.136  538.411 40.323  -5.097473      56.19225 
1 1 1 5   -5  19 f 728.587 41.901  655.904   73.393  610.509   124.068 680.339   91.027  684.953 76.322  737.832 51.423  -52.87927      92.02986 
1 1 1 5   -5  20 o 151.896 30.509  29.175    10.799  0.0000    0.0000  29.175    10.799  ?       ?       151.896 30.509  0.000000       30.50900 
1 1 1 5   -5  21 o 633.901 29.229  492.269   44.611  484.309   69.401  497.874   58.237  621.813 46.568  634.243 38.210  -12.42938      60.23793 
1 1 1 5   -5  22 o 460.844 22.113  259.043   24.530  254.775   30.034  267.596   42.516  455.757 27.423  463.697 38.320  -7.940186      47.12134 
1 1 1 5   -5  23 o 461.298 36.557  264.981   40.380  264.981   40.380  0.0000    0.0000  461.298 36.557  ?       ?       0.000000       36.55701 
1 1 1 5   -5  24 o 221.964 19.317  60.424    10.248  47.308    13.035  81.656    16.585  194.180 28.666  256.554 27.190  -62.37418      39.50959 
1 1 1 5   -5  25 o 295.212 15.233  106.180   10.820  103.443   14.333  109.805   16.498  290.265 20.588  298.472 23.074  -8.207458      30.92332 
1 1 1 5   -5  26 o 333.364 36.021  141.740   28.531  0.0000    0.0000  141.740   28.531  ?       ?       333.364 36.021  0.000000       36.02098 
1 1 1 5   -5  27 o 205.137 19.907  52.134    9.7349  49.233    12.187  57.247    16.181  197.446 26.214  210.703 32.882  -13.25632      42.05247 
1 1 1 5   -5  28 o 109.394 24.287  15.458    6.2471  23.518    7.7157  0.1189    10.644  135.495 24.488  75.167  32.372  60.32784       40.59069 
1 1 1 5   -5  29 f 347.822 30.748  155.980   25.554  155.980   25.554  0.0000    0.0000  347.822 30.748  ?       ?       0.000000       30.74751 
1 1 1 5   -5  30 o 41.667  19.328  -3.7778   4.6449  -4.0034   5.6354  -3.2997   8.2030  46.737  21.541  59.755  26.933  -13.01863      34.48820 
1 1 1 5   -5  31 o 250.432 24.189  80.402    14.443  84.017    19.026  75.487    22.187  250.661 32.182  230.451 41.400  20.21091       52.43665 
1 1 1 5   -5  32 o 221.557 31.612  66.666    16.430  48.654    28.022  76.103    20.282  167.191 57.453  232.005 37.488  -64.81380      68.60171 
1 1 1 5   -5  33 o 176.400 21.424  40.216    8.9369  35.847    10.573  51.151    16.726  162.820 27.899  187.058 38.327  -24.23776      47.40647 
1 1 1 5   -5  34 o 102.372 25.582  14.361    6.3043  14.361    6.3043  0.0000    0.0000  102.372 25.582  ?       ?       0.000000       25.58178 
1 1 1 5   -4  0  o 462.142 17.045  259.141   18.985  277.379   24.925  233.939   29.300  477.406 21.682  437.135 27.909  40.27075       35.34174 
1 1 1 5   -4  1  o 456.175 18.622  252.736   20.465  266.022   37.112  246.930   24.532  464.989 33.279  450.238 22.642  14.75098       40.25138 
1 1 1 5   -4  2  o 755.586 41.137  706.112   74.757  706.112   74.757  0.0000    0.0000  755.586 41.137  ?       ?       0.000000       41.13660 
1 1 1 5   -4  3  o 180.668 8.7996  39.535    3.8266  44.768    4.4412  24.453    7.5394  192.225 9.6003  140.036 23.106  52.18860       25.02094 
1 1 1 5   -4  4  o 544.752 21.657  361.005   28.426  380.340   40.231  341.730   40.169  557.221 30.017  527.654 31.678  29.56738       43.64075 
1 1 1 5   -4  5  o 230.809 21.725  65.283    11.963  0.0000    0.0000  65.283    11.963  ?       ?       230.809 21.725  0.000000       21.72452 
1 1 1 5   -4  6  o 162.359 10.415  32.000    4.0609  0.0000    0.0000  32.000    4.0609  ?       ?       162.359 10.415  0.000000       10.41520 
1 1 1 5   -4  7  o 364.411 20.067  161.772   17.587  163.340   24.853  160.199   24.890  364.517 28.466  360.897 28.806  3.620148       40.49803 
1 1 1 5   -4  8  o 524.816 23.615  336.266   29.844  349.721   48.325  327.971   37.945  530.573 37.977  516.325 30.578  14.24878       48.75717 
1 1 1 5   -4  9  o 581.245 42.639  423.904   59.417  423.904   59.417  0.0000    0.0000  581.245 42.639  ?       ?       0.000000       42.63877 
1 1 1 5   -4  10 o 136.841 10.325  22.785    3.3858  21.840    4.0455  24.993    6.1867  133.679 12.687  142.201 18.456  -8.521637      22.39588 
1 1 1 5   -4  11 o 336.586 19.104  138.402   15.460  133.545   21.735  143.376   21.995  328.466 27.665  340.624 26.966  -12.15790      38.63356 
1 1 1 5   -4  12 o 396.816 31.031  195.790   29.492  0.0000    0.0000  195.790   29.492  ?       ?       396.816 31.031  0.000000       31.03081 
1 1 1 5   -4  13 o 180.054 14.507  39.579    6.2527  44.844    8.7486  34.081    8.9399  190.971 19.237  165.481 22.998  25.48991       29.98285 
1 1 1 5   -4  14 o 569.029 29.262  398.505   40.064  443.491   56.203  352.028   57.127  595.879 39.288  527.673 45.280  68.20648       59.94853 
1 1 1 5   -4  15 o 266.498 14.622  86.276    9.3718  86.086    11.370  86.679    16.551  265.797 17.822  265.293 26.183  0.5038147      31.67283 
1 1 1 5   -4  16 o 1158.87 84.312  1773.72   234.274 1773.72   234.274 0.0000    0.0000  1158.87 84.312  ?       ?       0.000000       84.31216 
1 1 1 5   -4  17 o 332.171 19.692  134.219   15.721  119.264   21.394  151.774   23.179  311.631 28.760  352.091 27.486  -40.46024      39.78204 
1 1 1 5   -4  18 o 629.677 28.122  483.610   42.643  480.367   53.774  489.105   69.995  625.574 35.754  627.695 46.520  -2.120300      58.67249 
1 1 1 5   -4  19 o 831.709 62.655  878.148   124.884 0.0000    0.0000  878.148   124.884 ?       ?       831.709 62.655  0.000000       62.65550 
1 1 1 5   -4  20 o 447.530 20.545  243.659   22.138  225.575   27.241  278.832   37.992  429.462 26.401  475.927 33.275  -46.46487      42.47618 
1 1 1 5   -4  21 o 517.005 28.559  327.644   35.507  307.971   48.281  350.819   52.402  497.343 40.562  530.755 41.218  -33.41199      57.82954 
1 1 1 5   -4  22 o 446.367 35.464  247.147   37.903  247.147   37.903  0.0000    0.0000  446.367 35.464  ?       ?       0.000000       35.46363 
1 1 1 5   -4  23 o 524.309 32.608  340.074   41.072  324.996   50.504  369.518   70.577  508.726 41.481  534.818 55.465  -26.09195      69.26085 
1 1 1 5   -4  24 o 210.088 19.098  54.178    9.5806  58.730    12.099  46.525    15.687  217.949 23.358  190.660 35.383  27.28816       42.39739 
1 1 1 5   -4  25 o 294.565 30.747  108.803   21.544  0.0000    0.0000  108.803   21.544  ?       ?       294.565 30.747  0.000000       30.74676 
1 1 1 5   -4  26 o 204.640 18.641  51.613    9.1088  55.396    11.463  45.131    15.005  211.011 22.866  186.610 34.578  24.40067       41.45458 
1 1 1 5   -4  27 o 79.746  24.578  7.9076    5.1990  9.6104    6.3918  4.5786    8.9372  87.752  27.286  78.932  31.370  8.820068       41.57681 
1 1 1 5   -4  28 f 408.811 38.554  220.319   37.602  220.319   37.602  0.0000    0.0000  408.811 38.554  ?       ?       0.000000       38.55375 
1 1 1 5   -4  29 o 81.285  27.437  7.9715    6.3867  7.9715    6.3867  0.0000    0.0000  81.285  27.437  ?       ?       0.000000       27.43739 
1 1 1 5   -4  30 o 192.391 19.983  46.565    9.1465  44.948    11.154  49.885    15.981  186.722 25.401  191.256 35.930  -4.533264      44.00197 
1 1 1 5   -4  31 o 127.271 41.272  23.092    14.494  0.0000    0.0000  23.092    14.494  ?       ?       127.271 41.272  0.000000       41.27217 
1 1 1 5   -4  32 f 184.333 21.629  43.722    9.4425  47.895    11.449  34.845    16.699  190.844 25.484  151.085 43.458  39.75873       50.37915 
1 1 1 5   -4  33 o 74.973  23.561  7.3065    4.7525  5.4851    5.1321  18.270    12.592  68.458  24.504  112.572 38.518  -44.11380      45.65147 
1 1 1 5   -4  34 o 96.265  25.118  12.681    5.8983  12.681    5.8983  0.0000    0.0000  96.265  25.118  ?       ?       0.000000       25.11827 
1 1 1 5   -3  0  o 154.051 9.7828  28.797    3.6196  29.963    4.4116  26.395    6.3313  156.979 11.725  146.437 18.307  10.54156       21.74044 
1 1 1 5   -3  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  6  o 594.385 43.163  439.748   61.516  447.391   86.969  432.096   87.026  590.361 61.940  579.369 63.243  10.99188       88.52299 
1 1 1 5   -3  7  o 313.140 25.824  120.340   19.350  118.302   27.350  122.382   27.379  307.664 37.602  313.181 36.920  -5.517944      52.69749 
1 1 1 5   -3  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -3  13 o 419.799 22.633  215.872   22.854  238.952   31.927  191.621   32.728  439.268 30.291  391.449 34.999  47.81885       46.28706 
1 1 1 5   -3  14 o 558.200 29.069  383.296   39.039  388.372   54.611  377.991   55.828  556.854 40.907  548.548 42.486  8.306091       58.97859 
1 1 1 5   -3  15 o 220.468 20.999  59.591    11.042  59.591    11.042  0.0000    0.0000  220.468 20.999  ?       ?       0.000000       20.99863 
1 1 1 5   -3  16 o 688.510 34.555  582.025   57.255  564.624   80.055  600.245   81.918  672.121 49.687  693.297 49.263  -21.17633      69.96867 
1 1 1 5   -3  17 o 785.488 39.165  758.943   74.037  725.450   103.569 793.947   105.879 760.126 56.849  796.112 55.434  -35.98627      79.40210 
1 1 1 5   -3  18 o 554.738 43.226  381.181   57.434  0.0000    0.0000  381.181   57.434  ?       ?       554.738 43.226  0.000000       43.22560 
1 1 1 5   -3  19 o 261.785 16.326  83.314    10.267  87.160    14.823  79.768    14.233  266.841 23.242  255.167 23.364  11.67323       32.95509 
1 1 1 5   -3  20 o 542.462 24.724  358.992   32.294  336.525   50.034  375.035   42.280  520.698 40.110  552.588 31.827  -31.89014      51.20320 
1 1 1 5   -3  21 f 615.221 46.484  474.805   68.532  474.805   68.532  0.0000    0.0000  615.221 46.484  ?       ?       0.000000       46.48421 
1 1 1 5   -3  22 o 70.131  22.364  5.8672    4.2681  2.7788    5.1116  12.977    7.7559  61.261  23.914  101.892 29.709  -40.63155      38.13809 
1 1 1 5   -3  23 o 184.385 18.224  41.717    8.0063  38.352    10.173  47.191    12.977  175.486 24.695  194.127 28.540  -18.64119      37.74083 
1 1 1 5   -3  24 o 248.314 30.785  77.307    18.060  0.0000    0.0000  77.307    18.060  ?       ?       248.314 30.785  0.000000       30.78510 
1 1 1 5   -3  25 o 89.100  22.494  10.114    4.8386  10.103    5.8722  10.136    8.5395  89.494  25.779  93.264  31.724  -3.769936      40.87805 
1 1 1 5   -3  26 f 152.088 20.107  28.833    7.2022  31.701    8.6924  22.552    12.864  158.769 23.376  131.331 38.252  27.43768       44.82946 
1 1 1 5   -3  27 o 313.462 27.196  123.729   20.378  123.729   20.378  0.0000    0.0000  313.462 27.196  ?       ?       0.000000       27.19638 
1 1 1 5   -3  28 o 145.807 19.384  26.670    6.6546  25.691    8.2913  28.443    11.156  141.292 25.233  146.365 32.425  -5.072968      41.08570 
1 1 1 5   -3  29 o 229.994 19.676  66.048    10.820  66.181    13.540  65.813    17.999  227.945 25.015  222.207 34.685  5.738113       42.76390 
1 1 1 5   -3  30 o 104.579 37.961  13.457    12.369  0.0000    0.0000  13.457    12.369  ?       ?       104.579 37.961  0.000000       37.96132 
1 1 1 5   -3  31 o 164.647 19.803  34.462    7.7139  36.290    9.0328  29.539    14.826  167.637 22.918  142.048 40.976  25.58939       46.94997 
1 1 1 5   -3  32 o 92.616  22.553  11.392    4.9951  10.190    5.4777  17.327    12.171  87.375  24.812  111.055 37.871  -23.68008      45.27578 
1 1 1 5   -3  33 o 227.947 26.916  69.677    14.527  69.677    14.527  0.0000    0.0000  227.947 26.916  ?       ?       0.000000       26.91588 
1 1 1 5   -3  34 o 204.785 20.475  54.273    9.9873  51.218    12.102  60.793    17.683  194.705 26.428  202.178 37.611  -7.473083      45.96786 
1 1 1 5   -2  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -2  1  o 225.020 20.442  61.945    10.984  61.945    10.984  0.0000    0.0000  225.020 20.442  ?       ?       0.000000       20.44201 
1 1 1 5   -2  2  o 544.146 19.905  359.702   26.106  400.871   31.438  268.264   46.852  573.940 22.733  464.372 42.253  109.5682       47.98086 
1 1 1 5   -2  3  o 62.269  11.183  4.8308    1.6194  5.7662    2.5998  4.2378    2.0700  67.654  16.143  58.059  14.743  9.595024       21.86202 
1 1 1 5   -2  4  f 142.800 9.4205  24.750    3.2296  0.0000    0.0000  24.750    3.2296  ?       ?       142.800 9.4205  0.000000       9.420491 
1 1 1 5   -2  5  o 673.255 33.487  556.577   54.258  554.173   76.734  558.980   76.732  665.890 48.055  668.889 47.832  -2.999451      67.80239 
1 1 1 5   -2  6  o 441.582 17.954  236.829   19.100  230.909   26.988  242.769   27.035  434.593 25.839  445.783 25.223  -11.18912      36.10897 
1 1 1 5   -2  7  o 342.589 27.410  144.161   22.482  144.161   22.482  0.0000    0.0000  342.589 27.410  ?       ?       0.000000       27.41039 
1 1 1 5   -2  8  o 355.294 19.658  153.823   16.796  150.472   23.731  157.187   23.775  349.618 28.359  357.523 27.762  -7.905060      39.68565 
1 1 1 5   -2  9  o 895.904 44.673  1008.02   96.319  1015.93   136.192 1000.09   136.240 881.277 64.458  873.730 65.054  7.546326       91.57946 
1 1 1 5   -2  10 o 416.348 25.845  213.163   25.850  223.144   44.586  208.109   31.726  418.556 44.820  409.237 32.376  9.318665       55.29007 
1 1 1 5   -2  11 o 123.207 18.605  18.884    5.3618  0.0000    0.0000  18.884    5.3618  ?       ?       123.207 18.605  0.000000       18.60501 
1 1 1 5   -2  12 o 467.035 24.755  268.039   27.812  295.958   39.041  239.271   39.630  487.374 33.382  435.938 38.036  51.43597       50.60695 
1 1 1 5   -2  13 o 457.173 24.015  256.243   26.413  246.661   36.814  266.408   37.918  444.875 34.547  462.578 34.195  -17.70251      48.60883 
1 1 1 5   -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -2  16 o 1063.74 75.826  1464.38   193.455 1381.13   272.970 1548.39   274.207 989.763 116.463 1057.60 108.951 -67.83301      159.4799 
1 1 1 5   -2  17 o 912.271 66.245  1056.54   144.906 0.0000    0.0000  1056.54   144.906 ?       ?       912.271 66.245  0.000000       66.24496 
1 1 1 5   -2  18 f 528.510 27.544  340.931   35.023  353.957   48.055  326.171   51.151  536.099 37.363  513.281 41.635  22.81769       55.94176 
1 1 1 5   -2  19 o 716.527 42.362  635.964   72.953  643.608   121.971 631.705   91.031  703.803 72.835  708.747 53.598  -4.943909      90.43038 
1 1 1 5   -2  20 o 445.798 34.188  245.336   36.515  245.336   36.515  0.0000    0.0000  445.798 34.188  ?       ?       0.000000       34.18833 
1 1 1 5   -2  21 o 469.938 24.931  270.010   28.184  254.808   37.901  288.815   42.154  453.718 34.867  482.669 36.444  -28.95096      50.43718 
1 1 1 5   -2  22 o 271.633 17.996  89.989    11.735  81.559    15.057  103.030   18.728  257.369 24.529  288.952 27.165  -31.58334      36.60098 
1 1 1 5   -2  23 o 446.542 41.516  251.738   44.244  0.0000    0.0000  251.738   44.244  ?       ?       446.542 41.516  0.000000       41.51642 
1 1 1 5   -2  24 o 264.695 19.218  85.873    12.197  81.543    15.555  92.786    19.655  256.429 25.462  272.226 30.426  -15.79712      39.67430 
1 1 1 5   -2  25 o 201.001 19.059  49.807    9.1380  66.052    11.948  26.913    14.184  231.085 21.669  143.161 39.670  87.92323       45.20235 
1 1 1 5   -2  26 o 457.390 38.514  269.932   42.134  269.932   42.134  0.0000    0.0000  457.390 38.514  ?       ?       0.000000       38.51369 
1 1 1 5   -2  27 f 122.699 19.127  18.937    5.4811  17.336    6.6932  22.198    9.5504  115.928 24.673  129.916 30.902  -13.98789      39.54316 
1 1 1 5   -2  28 o 309.767 21.221  119.665   15.774  111.985   20.146  131.833   25.359  295.815 28.564  317.867 33.550  -22.05222      44.06231 
1 1 1 5   -2  29 o 144.086 37.492  28.709    13.165  0.0000    0.0000  28.709    13.165  ?       ?       144.086 37.492  0.000000       37.49178 
1 1 1 5   -2  30 f 51.274  20.079  2.0801    3.6132  3.6740    3.7728  -15.5753  12.557  58.285  20.992  61.148  29.355  -2.862747      36.08794 
1 1 1 5   -2  31 o 117.473 19.277  17.727    5.2776  16.901    5.8643  21.246    12.105  113.613 22.176  121.986 37.486  -8.373398      43.55417 
1 1 1 5   -2  32 o 83.495  24.604  9.2665    5.2950  9.2665    5.2950  0.0000    0.0000  83.495  24.604  ?       ?       0.000000       24.60354 
1 1 1 5   -2  33 o 135.409 18.470  23.586    5.8808  24.799    6.7470  19.753    11.997  137.743 20.948  115.267 37.563  22.47668       43.00898 
1 1 1 5   -1  0  o 583.261 27.720  415.605   38.921  415.605   38.921  0.0000    0.0000  583.261 27.720  ?       ?       0.000000       27.71951 
1 1 1 5   -1  1  o 479.102 20.843  279.141   24.051  365.760   34.076  193.156   33.951  547.522 25.852  395.202 35.978  152.3199       44.30262 
1 1 1 5   -1  2  o 242.868 12.958  71.556    7.5703  82.506    12.843  65.727    9.3713  259.924 20.636  232.322 16.822  27.60266       26.62377 
1 1 1 5   -1  3  o 239.646 12.507  69.652    7.2110  0.0000    0.0000  69.652    7.2110  ?       ?       239.646 12.507  0.000000       12.50694 
1 1 1 5   -1  4  o 251.926 12.712  76.965    7.7066  77.284    9.5090  76.353    13.156  252.147 15.699  249.771 22.043  2.376282       27.06158 
1 1 1 5   -1  5  o 222.701 11.795  60.146    6.3191  58.733    10.911  60.859    7.7514  218.969 20.892  223.767 14.425  -4.798569      25.38829 
1 1 1 5   -1  6  o 465.407 34.648  267.298   38.651  267.298   38.651  0.0000    0.0000  465.407 34.648  ?       ?       0.000000       34.64783 
1 1 1 5   -1  7  o 578.729 42.109  417.305   58.432  417.305   58.432  0.0000    0.0000  578.729 42.109  ?       ?       0.000000       42.10890 
1 1 1 5   -1  8  o 688.218 34.370  584.736   56.926  591.422   80.485  578.043   80.526  684.390 49.037  676.183 49.675  8.206909       69.80089 
1 1 1 5   -1  9  o 182.408 13.627  40.534    5.9576  44.603    8.4566  36.525    8.3944  190.683 18.606  172.026 20.623  18.65662       27.77577 
1 1 1 5   -1  10 o 307.724 25.760  116.873   18.962  0.0000    0.0000  116.873   18.962  ?       ?       307.724 25.760  0.000000       25.76008 
1 1 1 5   -1  11 o 202.705 14.363  50.104    6.9836  52.161    9.7486  47.935    10.009  205.925 19.855  197.025 21.385  8.899887       29.18075 
1 1 1 5   -1  12 o 436.507 23.386  233.715   24.555  240.798   34.324  226.290   35.142  439.864 32.553  425.550 34.501  14.31467       47.43402 
1 1 1 5   -1  13 o 149.686 18.234  27.631    6.4536  27.631    6.4536  0.0000    0.0000  149.686 18.234  ?       ?       0.000000       18.23410 
1 1 1 5   -1  14 o 389.623 21.126  185.162   19.798  178.523   27.178  192.666   28.897  380.601 29.816  395.285 30.517  -14.68448      42.66430 
1 1 1 5   -1  15 o 288.131 17.820  101.019   12.335  98.172    16.585  104.543   18.453  283.013 24.515  291.758 26.486  -8.745544      36.09024 
1 1 1 5   -1  16 o 126.295 24.723  20.047    7.2683  0.0000    0.0000  20.047    7.2683  ?       ?       126.295 24.723  0.000000       24.72326 
1 1 1 5   -1  17 o 699.914 74.274  631.693   123.591 631.693   123.591 0.0000    0.0000  699.914 74.274  ?       ?       0.000000       74.27394 
1 1 1 5   -1  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   -1  19 o 715.418 42.299  634.704   72.732  618.877   120.807 643.702   91.091  688.191 73.866  715.060 53.146  -26.86938      90.99837 
1 1 1 5   -1  20 o 433.638 32.786  231.931   34.070  231.931   34.070  0.0000    0.0000  433.638 32.786  ?       ?       0.000000       32.78601 
1 1 1 5   -1  21 o 648.786 34.095  519.487   53.216  513.957   72.580  525.916   78.257  638.863 47.395  644.382 50.712  -5.518860      69.41187 
1 1 1 5   -1  22 o 91.247  19.300  10.503    4.1187  10.095    5.3086  11.119    6.5282  89.428  24.063  94.250  27.191  -4.821312      36.30954 
1 1 1 5   -1  23 o 42.777  18.839  -1.0678   3.7795  -5.5760   6.2507  1.5303    4.7451  47.985  22.314  55.618  22.594  -7.633419      31.75528 
1 1 1 5   -1  24 o 241.383 18.641  71.480    10.779  87.778    14.037  48.060    16.827  266.857 21.983  192.516 37.553  74.34082       43.51411 
1 1 1 5   -1  25 f 429.624 25.845  229.104   26.683  255.425   35.675  195.685   40.199  449.857 33.080  387.126 43.778  62.73108       54.87056 
1 1 1 5   -1  26 o 247.603 25.802  77.009    15.198  77.009    15.198  0.0000    0.0000  247.603 25.802  ?       ?       0.000000       25.80235 
1 1 1 5   -1  27 o 212.897 18.735  56.216    9.5315  54.221    12.027  59.584    15.628  207.106 24.531  214.472 31.088  -7.366470      39.60045 
1 1 1 5   -1  28 o 256.407 33.024  86.278    19.969  0.0000    0.0000  86.278    19.969  ?       ?       256.407 33.024  0.000000       33.02427 
1 1 1 5   -1  29 o 240.041 20.202  72.309    11.599  79.650    14.674  60.082    18.937  249.753 24.658  208.219 39.106  41.53372       46.23108 
1 1 1 5   -1  30 o 202.266 18.916  51.499    9.1301  51.820    11.366  50.916    15.328  200.488 23.957  192.709 34.199  7.778732       41.75545 
1 1 1 5   -1  31 o 187.930 22.412  45.626    9.9682  45.626    9.9682  0.0000    0.0000  187.930 22.412  ?       ?       0.000000       22.41171 
1 1 1 5   -1  32 o 72.058  21.409  6.7779    3.9959  7.1680    4.3070  4.3671    10.707  74.028  22.282  79.703  33.308  -5.674736      40.07360 
1 1 1 5   -1  33 o 144.512 17.351  26.660    5.9326  26.919    6.8023  25.838    12.126  143.917 20.127  131.061 36.814  12.85617       41.95651 
1 1 1 5   0   0  o 18.738  8.1317  -0.1159   0.6819  -0.2650   1.0054  0.0112    0.9279  22.246  9.7594  22.850  9.6911  -0.6040039     13.75363 
1 1 1 5   0   1  o 292.234 13.705  103.563   9.6419  102.888   12.056  104.760   16.062  290.889 17.244  292.731 22.909  -1.841370      28.67406 
1 1 1 5   0   2  o 700.249 38.303  604.762   64.507  0.0000    0.0000  604.762   64.507  ?       ?       700.249 38.303  0.000000       38.30281 
1 1 1 5   0   3  o 146.396 7.5437  25.958    2.6572  27.495    3.7453  24.401    3.7706  150.461 10.374  141.632 11.116  8.829346       15.20509 
1 1 1 5   0   4  o 799.719 34.037  784.894   65.566  745.402   104.912 810.205   83.988  768.052 56.985  808.527 43.184  -40.47455      71.49892 
1 1 1 5   0   5  o 824.844 36.305  837.528   72.119  804.694   92.405  888.695   115.352 802.746 47.898  837.774 57.378  -35.02759      74.74286 
1 1 1 5   0   6  o 377.560 29.065  175.183   26.289  175.183   26.289  0.0000    0.0000  377.560 29.065  ?       ?       0.000000       29.06481 
1 1 1 5   0   7  o 473.002 24.506  273.375   27.889  276.998   39.419  269.743   39.464  473.280 34.741  466.837 35.276  6.443451       49.51099 
1 1 1 5   0   8  o 349.372 19.377  148.793   16.279  157.953   23.020  139.628   23.025  358.443 26.795  336.449 28.618  21.99362       39.20461 
1 1 1 5   0   9  o 483.063 36.167  290.949   41.873  0.0000    0.0000  290.949   41.873  ?       ?       483.063 36.167  0.000000       36.16743 
1 1 1 5   0   10 o 453.025 23.884  251.848   26.030  273.145   36.744  230.391   36.881  468.577 32.685  428.811 35.956  39.76578       48.59193 
1 1 1 5   0   11 o 751.171 37.687  707.411   68.128  693.759   96.050  721.233   96.647  728.864 54.990  744.034 54.175  -15.17035      77.19377 
1 1 1 5   0   12 o 867.464 65.142  1003.50   135.428 1003.50   135.428 0.0000    0.0000  867.464 65.142  ?       ?       0.000000       65.14168 
1 1 1 5   0   13 o 942.299 46.991  1120.83   106.564 1120.66   149.817 1121.02   151.607 920.814 67.869  919.920 68.761  0.8943481      96.61438 
1 1 1 5   0   14 o 157.866 13.932  30.406    5.2555  33.355    6.8104  26.064    8.2633  164.948 17.362  144.318 24.598  20.63000       30.10793 
1 1 1 5   0   15 o 664.540 49.049  551.528   78.137  0.0000    0.0000  551.528   78.137  ?       ?       664.540 49.049  0.000000       49.04852 
1 1 1 5   0   16 o 388.464 22.334  183.736   20.857  179.545   28.058  188.913   31.182  382.542 30.636  391.902 33.271  -9.360229      45.22791 
1 1 1 5   0   17 o 275.627 17.601  92.387    11.651  86.013    15.138  101.647   18.247  265.052 23.914  287.882 26.553  -22.83005      35.73462 
1 1 1 5   0   18 o 507.515 26.242  314.372   32.044  310.394   43.229  319.224   47.740  501.890 35.914  508.027 39.227  -6.136505      53.18472 
1 1 1 5   0   19 o 44.877  18.119  1.0450    3.0305  1.0450    3.0305  0.0000    0.0000  44.877  18.119  ?       ?       0.000000       18.11905 
1 1 1 5   0   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   0   21 o 375.162 39.621  176.454   35.345  176.454   35.345  0.0000    0.0000  375.162 39.621  ?       ?       0.000000       39.62146 
1 1 1 5   0   22 o 221.613 28.076  61.181    14.685  0.0000    0.0000  61.181    14.685  ?       ?       221.613 28.076  0.000000       28.07631 
1 1 1 5   0   23 o 318.425 19.741  124.109   15.101  127.681   19.786  119.124   23.373  321.472 25.708  308.552 31.832  12.91949       40.91699 
1 1 1 5   0   24 o 796.881 43.943  817.513   84.213  894.983   116.720 733.401   121.621 812.666 59.913  720.069 70.879  92.59747       92.80779 
1 1 1 5   0   25 o 466.631 37.182  279.004   41.542  279.004   41.542  0.0000    0.0000  466.631 37.182  ?       ?       0.000000       37.18233 
1 1 1 5   0   26 o 299.508 25.999  112.731   18.613  116.152   20.841  99.249    41.377  302.685 28.870  254.877 66.539  47.80765       72.53223 
1 1 1 5   0   27 o 186.255 17.925  43.074    7.9608  43.189    10.349  42.908    12.460  184.609 23.770  181.815 29.387  2.793854       37.79706 
1 1 1 5   0   28 o 194.421 30.304  49.576    13.761  0.0000    0.0000  49.576    13.761  ?       ?       194.421 30.304  0.000000       30.30429 
1 1 1 5   0   29 o 224.245 17.966  62.770    9.6450  63.180    12.520  62.171    15.128  222.339 23.688  217.274 29.609  5.065414       37.91833 
1 1 1 5   0   30 o 118.642 28.255  19.065    7.9765  -2.0921   15.441  26.766    9.3158  83.125  37.251  141.033 28.344  -57.90838      46.80876 
1 1 1 5   0   31 o 281.738 28.166  105.774   18.901  105.774   18.901  0.0000    0.0000  281.738 28.166  ?       ?       0.000000       28.16592 
1 1 1 5   0   32 o 172.156 16.784  37.511    6.8873  38.759    8.6298  35.322    11.430  172.767 21.129  158.768 30.933  13.99931       37.46055 
1 1 1 5   1   0  o 589.621 25.429  423.926   36.112  438.088   46.123  401.493   58.050  597.645 32.084  568.618 42.596  29.02673       53.32772 
1 1 1 5   1   1  o 374.293 21.031  170.602   18.928  0.0000    0.0000  170.602   18.928  ?       ?       374.293 21.031  0.000000       21.03114 
1 1 1 5   1   2  o 273.483 11.667  90.606    7.6854  87.063    10.840  94.186    10.897  267.544 16.869  278.384 16.285  -10.83966      23.44714 
1 1 1 5   1   3  o 381.744 15.325  176.725   14.095  177.713   25.686  176.300   16.861  380.749 28.142  380.898 18.390  -0.1493225     33.61802 
1 1 1 5   1   4  o 294.143 13.713  104.927   9.7110  101.355   16.106  106.968   12.172  287.794 23.382  296.622 17.070  -8.827850      28.95018 
1 1 1 5   1   5  o 581.924 41.904  420.902   58.477  420.902   58.477  0.0000    0.0000  581.924 41.904  ?       ?       0.000000       41.90446 
1 1 1 5   1   6  o 378.266 20.189  174.281   18.370  179.673   25.960  168.874   25.999  382.458 28.316  370.495 29.305  11.96326       40.75026 
1 1 1 5   1   7  o 686.375 34.191  581.386   56.478  603.766   79.866  558.999   79.879  692.213 48.090  664.729 50.145  27.48419       69.47718 
1 1 1 5   1   8  o 174.159 18.744  37.282    7.7573  0.0000    0.0000  37.282    7.7573  ?       ?       174.159 18.744  0.000000       18.74430 
1 1 1 5   1   9  o 236.821 15.098  68.332    8.5871  75.987    12.129  60.637    12.159  248.890 20.363  221.606 23.064  27.28352       30.76712 
1 1 1 5   1   10 o 305.002 17.731  113.553   13.000  122.113   18.286  104.806   18.484  314.851 24.243  290.933 26.611  23.91748       35.99827 
1 1 1 5   1   11 o 223.022 20.853  61.194    11.098  61.194    11.098  0.0000    0.0000  223.022 20.853  ?       ?       0.000000       20.85318 
1 1 1 5   1   12 o 236.881 22.001  69.012    12.439  69.012    12.439  0.0000    0.0000  236.881 22.001  ?       ?       0.000000       22.00143 
1 1 1 5   1   13 o 276.492 17.287  93.115    11.481  83.136    15.345  105.805   17.305  259.921 24.753  293.519 24.647  -33.59842      34.93142 
1 1 1 5   1   14 o 288.161 17.691  101.036   12.248  96.622    16.146  107.020   18.798  280.813 24.047  295.162 26.667  -14.34930      35.90746 
1 1 1 5   1   15 o 206.591 25.396  52.659    12.400  0.0000    0.0000  52.659    12.400  ?       ?       206.591 25.396  0.000000       25.39610 
1 1 1 5   1   16 o 411.560 22.032  206.095   21.812  193.906   29.015  221.933   33.074  397.712 30.451  425.216 32.463  -27.50327      44.50954 
1 1 1 5   1   17 o 769.741 37.266  728.289   69.046  728.691   94.915  727.837   100.627 763.638 51.790  761.492 55.108  2.146179       75.62489 
1 1 1 5   1   18 o 455.638 34.356  255.885   37.514  255.885   37.514  0.0000    0.0000  455.638 34.356  ?       ?       0.000000       34.35641 
1 1 1 5   1   19 o 519.529 32.631  332.231   40.722  336.858   65.079  329.253   52.205  515.154 53.086  513.779 42.466  1.374084       67.98188 
1 1 1 5   1   20 o 664.543 38.570  548.050   61.615  509.252   75.427  625.869   106.822 634.873 49.604  693.924 64.502  -59.04999      81.36980 
1 1 1 5   1   21 o 133.867 25.636  22.618    7.9838  0.0000    0.0000  22.618    7.9838  ?       ?       133.867 25.636  0.000000       25.63642 
1 1 1 5   1   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   1   23 o 705.933 81.462  722.659   136.291 722.659   136.291 0.0000    0.0000  705.933 81.462  ?       ?       0.000000       81.46172 
1 1 1 5   1   24 f 345.444 28.954  149.372   23.926  149.372   23.926  0.0000    0.0000  345.444 28.954  ?       ?       0.000000       28.95443 
1 1 1 5   1   25 o 424.925 25.890  225.249   26.434  239.252   36.304  209.445   38.566  432.255 35.090  400.558 40.433  31.69720       53.53627 
1 1 1 5   1   26 o 200.314 22.054  50.297    10.489  39.753    20.348  54.112    12.241  168.166 47.845  206.797 25.027  -38.63159      53.99524 
1 1 1 5   1   27 o 258.573 26.811  85.309    16.494  0.0000    0.0000  85.309    16.494  ?       ?       258.573 26.811  0.000000       26.81125 
1 1 1 5   1   28 o 157.803 14.859  30.838    5.5941  25.189    7.0633  40.344    9.1629  140.479 21.510  178.359 21.727  -37.88072      30.57381 
1 1 1 5   1   29 o 57.978  19.008  4.0645    3.0700  3.8272    3.5638  4.7474    6.0452  58.222  20.461  69.197  26.264  -10.97448      33.29346 
1 1 1 5   1   30 o 157.389 20.026  31.685    7.4374  31.685    7.4374  0.0000    0.0000  157.389 20.026  ?       ?       0.000000       20.02638 
1 1 1 5   1   31 o 146.389 16.143  27.023    5.6107  31.340    7.2314  20.493    8.8933  156.279 19.596  121.058 30.459  35.22117       36.21826 
1 1 1 5   1   32 o 48.705  21.889  -1.8191   5.3733  0.0000    0.0000  -1.8191   5.3733  ?       ?       48.705  21.889  0.000000       21.88873 
1 1 1 5   2   0  o 407.932 23.394  202.946   22.943  0.0000    0.0000  202.946   22.943  ?       ?       407.932 23.394  0.000000       23.39390 
1 1 1 5   2   1  o 67.078  9.0695  5.5358    1.4311  6.1472    2.2459  5.1178    1.8570  70.068  13.768  63.956  12.475  6.111908       18.57882 
1 1 1 5   2   2  f 99.121  8.0254  11.947    1.9041  13.253    3.1671  11.208    2.3828  103.877 12.906  95.723  10.482  8.154655       16.62662 
1 1 1 5   2   3  o 594.451 25.666  431.064   36.748  429.966   46.896  432.811   59.153  591.697 32.959  590.635 41.753  1.062012       53.19379 
1 1 1 5   2   4  o 229.961 19.442  64.622    10.693  64.622    10.693  0.0000    0.0000  229.961 19.442  ?       ?       0.000000       19.44186 
1 1 1 5   2   5  o 548.631 27.328  368.274   36.082  369.558   50.894  366.976   51.163  545.882 38.872  543.829 39.232  2.053467       55.22853 
1 1 1 5   2   6  o 363.845 19.296  161.226   16.889  165.514   23.772  156.855   24.000  367.132 27.009  357.104 28.064  10.02707       38.94933 
1 1 1 5   2   7  o 592.034 42.923  439.744   60.933  0.0000    0.0000  439.744   60.933  ?       ?       592.034 42.923  0.000000       42.92272 
1 1 1 5   2   8  o 562.715 32.704  392.371   44.237  413.235   54.288  351.140   76.316  574.230 39.399  514.928 62.679  59.30243       74.03294 
1 1 1 5   2   9  o 285.065 16.574  99.082    11.357  109.232   16.043  88.883    16.081  298.161 22.452  268.160 25.131  30.00067       33.69968 
1 1 1 5   2   10 o 831.014 41.613  872.049   83.221  878.568   117.501 865.488   117.885 814.979 60.143  808.005 60.880  6.974182       85.57734 
1 1 1 5   2   11 o 374.521 41.662  178.024   37.033  178.024   37.033  0.0000    0.0000  374.521 41.662  ?       ?       0.000000       41.66185 
1 1 1 5   2   12 o 888.352 44.798  991.674   95.769  986.881   134.001 996.678   136.921 868.331 64.379  871.403 65.564  -3.072083      91.88747 
1 1 1 5   2   13 o 290.152 20.352  102.750   14.166  5.9790    22.418  167.078   18.278  117.749 48.613  370.307 20.525  -252.5582      52.76823 
1 1 1 5   2   14 o 791.955 57.995  791.620   110.116 0.0000    0.0000  791.620   110.116 ?       ?       791.955 57.995  0.000000       57.99504 
1 1 1 5   2   15 o 156.286 13.542  29.763    5.0591  25.461    6.1753  38.541    8.8221  143.847 18.188  177.034 21.053  -33.18692      27.82127 
1 1 1 5   2   16 f 511.381 31.476  320.263   38.672  298.471   47.049  365.648   67.898  491.425 40.002  539.872 52.767  -48.44653      66.21544 
1 1 1 5   2   17 o 673.507 48.530  566.137   78.382  566.137   78.382  0.0000    0.0000  673.507 48.530  ?       ?       0.000000       48.53046 
1 1 1 5   2   18 o 474.997 28.170  276.350   32.160  286.257   39.192  255.930   56.265  481.925 33.902  448.898 52.934  33.02750       62.85988 
1 1 1 5   2   19 o 300.038 18.420  109.655   13.279  112.619   17.498  105.631   20.390  303.123 24.109  292.440 29.273  10.68280       37.92312 
1 1 1 5   2   20 o 304.727 28.938  114.749   21.034  0.0000    0.0000  114.749   21.034  ?       ?       304.727 28.938  0.000000       28.93813 
1 1 1 5   2   21 o 360.163 22.726  158.899   19.660  158.993   26.633  158.787   29.143  358.012 31.123  356.777 34.254  1.234680       46.28154 
1 1 1 5   2   22 o 342.244 21.353  143.615   17.556  157.762   23.976  127.264   25.777  356.819 28.058  318.240 34.080  38.57822       44.14368 
1 1 1 5   2   23 o 836.372 69.501  982.136   139.070 982.136   139.070 0.0000    0.0000  836.372 69.501  ?       ?       0.000000       69.50140 
1 1 1 5   2   24 o 420.847 55.648  242.894   55.155  242.894   55.155  0.0000    0.0000  420.847 55.648  ?       ?       0.000000       55.64804 
1 1 1 5   2   25 f 176.850 22.927  39.337    9.5586  39.337    9.5586  0.0000    0.0000  176.850 22.927  ?       ?       0.000000       22.92672 
1 1 1 5   2   26 o 173.883 22.669  38.209    9.2899  0.0000    0.0000  38.209    9.2899  ?       ?       173.883 22.669  0.000000       22.66882 
1 1 1 5   2   27 o 95.768  15.228  11.519    3.4031  11.855    4.2310  10.901    5.7276  96.316  18.871  91.478  25.154  4.838158       31.44587 
1 1 1 5   2   28 f 145.598 14.753  26.319    5.1144  28.184    6.8021  23.893    7.7573  149.304 19.324  135.391 24.640  13.91322       31.31318 
1 1 1 5   2   29 o 136.149 19.325  23.644    6.1737  23.644    6.1737  0.0000    0.0000  136.149 19.325  ?       ?       0.000000       19.32476 
1 1 1 5   2   30 o 174.195 15.493  37.952    6.4478  39.788    8.9613  35.982    9.2844  175.615 21.590  165.727 23.894  9.887329       32.20365 
1 1 1 5   2   31 o 144.092 21.571  27.153    7.2734  0.0000    0.0000  27.153    7.2734  ?       ?       144.092 21.571  0.000000       21.57062 
1 1 1 5   3   0  o 140.226 12.203  23.961    4.0902  0.0000    0.0000  23.961    4.0902  ?       ?       140.226 12.203  0.000000       12.20319 
1 1 1 5   3   1  o 515.957 19.039  323.296   23.675  323.207   33.305  323.386   33.660  514.347 26.915  514.425 27.199  -0.7788086E-01 38.26497 
1 1 1 5   3   2  o 364.532 15.524  161.214   13.631  155.938   21.981  164.511   17.375  356.945 25.679  367.699 19.645  -10.75369      32.33155 
1 1 1 5   3   3  o 445.266 31.759  243.892   33.916  243.892   33.916  0.0000    0.0000  445.266 31.759  ?       ?       0.000000       31.75915 
1 1 1 5   3   4  o 217.390 13.190  57.403    6.8897  58.393    9.3300  56.217    10.217  218.707 17.825  214.252 19.983  4.454819       26.77785 
1 1 1 5   3   5  f 293.879 16.015  104.995   11.320  100.684   15.501  109.922   16.570  286.750 22.573  299.599 23.086  -12.84827      32.28810 
1 1 1 5   3   6  o 338.433 40.097  144.120   32.126  0.0000    0.0000  144.120   32.126  ?       ?       338.433 40.097  0.000000       40.09716 
1 1 1 5   3   7  o 242.859 14.919  71.797    8.7049  78.823    11.845  63.544    12.836  253.794 19.480  226.890 23.787  26.90395       30.74590 
1 1 1 5   3   8  f 234.743 14.694  67.123    8.2859  71.452    11.324  62.134    12.156  241.401 19.599  224.367 22.756  17.03401       30.03266 
1 1 1 5   3   9  o 466.513 51.328  283.090   56.855  0.0000    0.0000  283.090   56.855  ?       ?       466.513 51.328  0.000000       51.32813 
1 1 1 5   3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   3   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   3   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   3   14 o 150.735 36.410  28.923    13.100  0.0000    0.0000  28.923    13.100  ?       ?       150.735 36.410  0.000000       36.40994 
1 1 1 5   3   15 o 599.527 66.762  459.138   94.994  0.0000    0.0000  459.138   94.994  ?       ?       599.527 66.762  0.000000       66.76191 
1 1 1 5   3   16 o 489.662 49.636  300.540   57.867  300.540   57.867  0.0000    0.0000  489.662 49.636  ?       ?       0.000000       49.63556 
1 1 1 5   3   17 o 570.748 32.974  400.239   45.243  380.469   54.589  443.610   80.855  553.732 41.128  590.857 57.404  -37.12537      70.61686 
1 1 1 5   3   18 f 137.047 13.816  22.966    4.5087  20.300    5.0717  33.016    9.8465  128.333 16.770  162.599 25.955  -34.26642      30.90175 
1 1 1 5   3   19 o 297.683 24.832  108.812   17.684  0.0000    0.0000  108.812   17.684  ?       ?       297.683 24.832  0.000000       24.83227 
1 1 1 5   3   20 o 123.750 11.877  18.706    3.5050  17.223    4.5588  20.851    5.4812  118.019 16.446  129.810 17.972  -11.79091      24.36092 
1 1 1 5   3   21 o 225.658 15.466  62.102    8.3750  71.819    11.686  51.842    12.008  241.934 20.192  204.308 24.857  37.62595       32.02418 
1 1 1 5   3   22 o 345.263 31.020  149.115   25.581  149.115   25.581  0.0000    0.0000  345.263 31.020  ?       ?       0.000000       31.02015 
1 1 1 5   3   23 f 454.507 25.458  256.041   27.823  285.813   39.518  226.774   39.181  475.096 34.692  420.300 39.060  54.79559       52.24206 
1 1 1 5   3   24 o 362.532 22.222  162.762   19.356  176.871   27.595  149.098   27.157  373.700 30.861  341.569 33.357  32.13052       45.44393 
1 1 1 5   3   25 o 276.701 24.257  96.133    16.040  0.0000    0.0000  96.133    16.040  ?       ?       276.701 24.257  0.000000       24.25679 
1 1 1 5   3   26 o 87.587  35.892  4.9794    12.103  4.9794    12.103  0.0000    0.0000  87.587  35.892  ?       ?       0.000000       35.89185 
1 1 1 5   3   27 o 78.643  27.118  7.3733    6.2448  0.0000    0.0000  7.3733    6.2448  ?       ?       78.643  27.118  0.000000       27.11798 
1 1 1 5   3   28 o 83.042  23.148  9.0169    4.8138  9.0169    4.8138  0.0000    0.0000  83.042  23.148  ?       ?       0.000000       23.14778 
1 1 1 5   3   29 o 215.008 16.123  57.735    8.3084  62.925    12.381  53.483    11.206  220.442 23.633  203.294 23.250  17.14784       33.15216 
1 1 1 5   3   30 o 96.571  15.878  11.894    3.5734  10.702    5.5723  12.726    4.6570  89.215  24.918  98.518  20.257  -9.303490      32.11302 
1 1 1 5   3   31 o 116.595 20.627  17.843    5.5937  0.0000    0.0000  17.843    5.5937  ?       ?       116.595 20.627  0.000000       20.62655 
1 1 1 5   4   0  o 428.796 17.043  223.164   17.608  221.089   20.850  228.326   32.882  426.305 20.317  430.854 31.837  -4.549530      37.76687 
1 1 1 5   4   1  o 158.256 7.8452  30.332    2.9881  27.676    4.1633  33.153    4.2911  150.843 11.519  165.240 10.816  -14.39648      15.80133 
1 1 1 5   4   2  o 304.471 24.064  113.521   17.545  113.521   17.545  0.0000    0.0000  304.471 24.064  ?       ?       0.000000       24.06375 
1 1 1 5   4   3  o 473.598 22.605  273.463   25.771  294.990   41.217  259.644   33.023  488.566 35.179  459.727 29.915  28.83896       46.17921 
1 1 1 5   4   4  o 452.866 22.971  250.349   25.033  244.028   34.460  257.413   36.426  444.683 32.319  456.478 33.282  -11.79529      46.39174 
1 1 1 5   4   5  o 314.725 33.566  123.332   25.111  0.0000    0.0000  123.332   25.111  ?       ?       314.725 33.566  0.000000       33.56577 
1 1 1 5   4   6  o 244.821 17.429  73.173    10.234  72.093    15.476  74.013    13.643  241.101 27.055  245.152 23.332  -4.050720      35.72572 
1 1 1 5   4   7  o 231.281 15.631  65.241    8.6766  65.632    10.572  64.433    15.187  231.395 19.094  227.206 28.298  4.189636       34.13738 
1 1 1 5   4   8  o 195.693 22.732  47.437    10.540  47.254    12.251  47.960    20.680  194.354 26.824  190.766 45.537  3.588348       52.84982 
1 1 1 5   4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   18 o 537.143 56.971  369.949   72.755  0.0000    0.0000  369.949   72.755  ?       ?       537.143 56.971  0.000000       56.97124 
1 1 1 5   4   19 o 288.962 23.200  102.430   16.049  100.011   22.515  104.929   22.884  283.044 33.603  290.097 33.276  -7.052948      47.29151 
1 1 1 5   4   20 o 449.438 32.277  250.579   34.789  312.457   50.728  195.635   47.801  497.350 42.659  388.270 52.325  109.0804       67.51067 
1 1 1 5   4   21 o 218.374 15.304  58.211    8.0175  61.694    11.785  55.210    10.939  223.534 22.127  211.430 21.740  12.10364       31.02019 
1 1 1 5   4   22 o 32.184  13.593  0.0958    1.8131  0.0958    1.8131  0.0000    0.0000  32.184  13.593  ?       ?       0.000000       13.59326 
1 1 1 5   4   23 o 409.462 22.876  207.384   22.524  197.037   32.547  216.894   31.203  393.031 34.655  414.425 31.421  -21.39398      46.77873 
1 1 1 5   4   24 f 182.586 19.317  41.445    8.3861  0.0000    0.0000  41.445    8.3861  ?       ?       182.586 19.317  0.000000       19.31709 
1 1 1 5   4   25 o 440.506 30.401  248.636   32.132  214.153   39.913  312.152   54.169  398.312 42.144  474.360 47.958  -76.04788      63.84446 
1 1 1 5   4   26 o 146.913 13.832  26.642    4.8484  26.823    7.3037  26.500    6.4828  145.230 21.478  145.139 18.954  0.9117126E-01  28.64482 
1 1 1 5   4   27 o 202.483 25.224  52.896    12.064  52.896    12.064  0.0000    0.0000  202.483 25.224  ?       ?       0.000000       25.22435 
1 1 1 5   4   28 f 98.032  35.934  11.897    11.122  11.897    11.122  0.0000    0.0000  98.032  35.934  ?       ?       0.000000       35.93368 
1 1 1 5   4   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   4   30 o 54.829  19.537  3.3957    3.2586  0.0000    0.0000  3.3957    3.2586  ?       ?       54.829  19.537  0.000000       19.53677 
1 1 1 5   5   0  o 569.984 25.109  396.512   34.468  407.221   55.703  389.867   43.876  572.677 40.552  563.131 32.410  9.545410       51.91164 
1 1 1 5   5   1  o 549.297 31.573  370.847   41.694  370.847   41.694  0.0000    0.0000  549.297 31.573  ?       ?       0.000000       31.57304 
1 1 1 5   5   2  o 466.876 20.823  265.449   23.411  267.050   29.379  262.664   38.751  467.107 26.157  460.721 35.103  6.385651       43.77675 
1 1 1 5   5   3  o 404.920 22.262  200.190   21.679  203.280   30.271  196.936   31.062  405.872 31.131  399.055 32.524  6.816742       45.02135 
1 1 1 5   5   4  o 657.310 35.307  535.297   55.823  528.317   78.155  542.566   79.760  644.370 50.646  652.805 51.013  -8.435242      71.88416 
1 1 1 5   5   5  o 109.957 16.394  14.995    4.2193  0.0000    0.0000  14.995    4.2193  ?       ?       109.957 16.394  0.000000       16.39440 
1 1 1 5   5   6  o 410.981 25.283  207.784   24.965  209.751   31.353  204.378   41.266  410.687 31.871  400.448 43.376  10.23904       53.82622 
1 1 1 5   5   7  o 446.002 28.776  246.124   30.819  247.877   52.822  245.219   37.948  436.523 51.087  442.233 35.851  -5.710480      62.41121 
1 1 1 5   5   8  o 263.095 21.949  85.101    13.815  85.101    13.815  0.0000    0.0000  263.095 21.949  ?       ?       0.000000       21.94929 
1 1 1 5   5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   20 o 200.063 29.025  50.296    13.610  50.296    13.610  0.0000    0.0000  200.063 29.025  ?       ?       0.000000       29.02521 
1 1 1 5   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   5   22 o 92.363  20.617  10.867    4.4808  10.867    4.4808  0.0000    0.0000  92.363  20.617  ?       ?       0.000000       20.61738 
1 1 1 5   5   23 o 370.120 23.342  170.271   20.751  173.006   35.986  168.909   25.400  361.896 41.965  365.800 28.998  -3.904144      51.00960 
1 1 1 5   5   24 f 219.270 19.085  59.688    10.002  25.489    21.000  69.722    11.375  139.646 49.613  236.767 20.090  -97.12077      53.52658 
1 1 1 5   5   25 o 163.813 14.177  33.072    5.5517  35.503    8.4915  31.258    7.3369  167.642 21.473  157.716 19.697  9.925720       29.13903 
1 1 1 5   5   26 o 53.893  17.840  3.4450    2.7019  3.1710    3.4480  3.8810    4.3490  55.093  20.037  61.164  22.462  -6.070930      30.09968 
1 1 1 5   5   27 o 96.030  14.585  11.603    3.2751  11.880    5.0362  11.400    4.3113  95.128  22.316  93.807  19.666  1.321236       29.74550 
1 1 1 5   5   28 o 147.824 17.684  27.664    6.1861  31.495    8.0538  22.150    9.6609  155.996 21.995  126.068 31.761  29.92867       38.63345 
1 1 1 5   5   29 o 48.693  18.332  2.3014    2.9312  0.0000    0.0000  2.3014    2.9312  ?       ?       48.693  18.332  0.000000       18.33197 
1 1 1 5   5   30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   0  o 535.909 41.730  358.415   53.565  358.415   53.565  0.0000    0.0000  535.909 41.730  ?       ?       0.000000       41.72964 
1 1 1 5   6   1  o 433.520 33.607  232.531   34.900  232.531   34.900  0.0000    0.0000  433.520 33.607  ?       ?       0.000000       33.60749 
1 1 1 5   6   2  o 174.307 13.617  37.022    5.6848  37.610    8.2648  36.494    7.8316  174.771 19.944  172.258 19.155  2.512909       27.65331 
1 1 1 5   6   3  o 231.523 16.677  65.397    9.2592  69.869    13.454  61.373    12.762  238.108 23.720  222.940 24.093  15.16821       33.81038 
1 1 1 5   6   4  o 335.918 28.417  139.621   22.830  0.0000    0.0000  139.621   22.830  ?       ?       335.918 28.417  0.000000       28.41731 
1 1 1 5   6   5  o 170.710 13.935  35.576    5.6932  36.916    8.5766  34.521    7.6123  172.719 20.999  167.291 19.195  5.427902       28.45020 
1 1 1 5   6   6  o 313.393 20.585  120.344   15.489  124.184   25.586  118.122   19.459  314.357 34.268  309.022 26.333  5.334717       43.21687 
1 1 1 5   6   7  o 436.986 36.726  239.519   38.388  239.519   38.388  0.0000    0.0000  436.986 36.726  ?       ?       0.000000       36.72628 
1 1 1 5   6   8  o 271.946 16.623  90.129    10.861  92.398    16.352  88.337    14.530  273.746 25.019  268.126 22.658  5.619720       33.75404 
1 1 1 5   6   9  o 531.508 60.539  366.724   76.299  366.724   76.299  0.0000    0.0000  531.508 60.539  ?       ?       0.000000       60.53879 
1 1 1 5   6   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   23 o 244.062 32.071  77.015    18.440  0.0000    0.0000  77.015    18.440  ?       ?       244.062 32.071  0.000000       32.07063 
1 1 1 5   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   6   25 o 129.500 14.837  20.839    4.5552  22.343    7.9251  20.097    5.5666  130.672 26.036  126.049 18.872  4.622604       32.15617 
1 1 1 5   6   26 o 60.482  20.202  4.3727    3.4633  4.3727    3.4633  0.0000    0.0000  60.482  20.202  ?       ?       0.000000       20.20245 
1 1 1 5   6   27 o 188.297 15.079  44.118    6.7977  46.305    10.376  42.473    8.9972  189.229 23.198  182.312 20.814  6.917267       31.16664 
1 1 1 5   6   28 o 57.400  19.097  3.9939    3.0951  0.0000    0.0000  3.9939    3.0951  ?       ?       57.400  19.097  0.000000       19.09668 
1 1 1 5   6   29 o 67.160  20.186  5.8499    3.5366  0.0000    0.0000  5.8499    3.5366  ?       ?       67.160  20.186  0.000000       20.18575 
1 1 1 5   7   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   1  o 472.530 22.914  272.987   26.063  271.395   33.191  275.548   42.092  469.223 29.448  469.863 37.415  -0.6404724     47.61328 
1 1 1 5   7   2  o 348.672 17.730  148.133   14.876  162.319   25.085  140.439   18.475  362.317 28.918  338.446 22.742  23.87100       36.78930 
1 1 1 5   7   3  o 90.305  17.434  10.247    3.6633  0.0000    0.0000  10.247    3.6633  ?       ?       90.305  17.434  0.000000       17.43425 
1 1 1 5   7   4  o 436.101 23.133  233.267   24.269  249.147   35.308  219.046   33.412  447.183 32.936  419.011 33.303  28.17200       46.83864 
1 1 1 5   7   5  o 138.465 12.968  23.442    4.2847  26.487    6.7504  21.388    5.5448  146.154 19.627  131.395 17.948  14.75896       26.59591 
1 1 1 5   7   6  o 285.610 26.436  100.913   18.022  100.913   18.022  0.0000    0.0000  285.610 26.436  ?       ?       0.000000       26.43622 
1 1 1 5   7   7  o 803.610 38.950  805.807   75.342  819.406   108.721 793.242   104.503 795.878 56.960  784.291 55.551  11.58716       79.56338 
1 1 1 5   7   8  f 287.105 17.827  100.424   12.296  94.153    19.244  104.749   15.984  275.762 29.357  292.408 22.822  -16.64548      37.18456 
1 1 1 5   7   9  o 487.003 35.522  292.800   41.477  0.0000    0.0000  292.800   41.477  ?       ?       487.003 35.522  0.000000       35.52152 
1 1 1 5   7   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   24 o 157.695 26.477  32.264    9.7232  0.0000    0.0000  32.264    9.7232  ?       ?       157.695 26.477  0.000000       26.47686 
1 1 1 5   7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   7   26 o 150.548 27.110  30.128    9.4911  0.0000    0.0000  30.128    9.4911  ?       ?       150.548 27.110  0.000000       27.11022 
1 1 1 5   7   27 o 120.043 25.896  19.366    7.2842  0.0000    0.0000  19.366    7.2842  ?       ?       120.043 25.896  0.000000       25.89571 
1 1 1 5   7   28 o 56.870  21.208  3.3568    3.9038  0.0000    0.0000  3.3568    3.9038  ?       ?       56.870  21.208  0.000000       21.20821 
1 1 1 5   8   0  o 495.184 26.945  301.724   32.091  303.676   46.047  299.880   44.748  491.694 39.113  489.029 38.205  2.665558       54.67534 
1 1 1 5   8   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   3  o 457.744 24.070  257.366   26.506  266.461   38.571  249.227   36.487  461.482 34.878  446.578 34.100  14.90381       48.77830 
1 1 1 5   8   4  o 473.294 25.843  275.600   29.418  277.306   42.849  274.078   40.460  469.635 38.120  467.835 36.101  1.800598       52.50135 
1 1 1 5   8   5  o 570.341 43.147  411.238   58.970  411.238   58.970  0.0000    0.0000  570.341 43.147  ?       ?       0.000000       43.14661 
1 1 1 5   8   6  o 199.600 24.872  49.400    11.726  49.400    11.726  0.0000    0.0000  199.600 24.872  ?       ?       0.000000       24.87181 
1 1 1 5   8   7  o 115.619 13.513  16.403    3.7008  17.027    5.9463  16.008    4.7280  116.444 21.957  113.518 17.840  2.926056       28.29065 
1 1 1 5   8   8  o 323.950 21.161  127.975   16.460  101.577   28.827  140.745   20.049  283.482 43.508  339.205 24.650  -55.72327      50.00579 
1 1 1 5   8   9  o 831.941 59.281  873.057   118.285 0.0000    0.0000  873.057   118.285 ?       ?       831.941 59.281  0.000000       59.28065 
1 1 1 5   8   10 o 321.750 19.505  125.921   15.080  124.024   23.374  127.272   19.737  317.492 30.884  322.609 25.549  -5.117004      40.08204 
1 1 1 5   8   11 o 469.292 25.520  268.477   28.805  257.324   43.065  277.507   38.750  456.293 39.481  475.370 33.989  -19.07654      52.09594 
1 1 1 5   8   12 o 167.566 45.851  35.855    19.084  35.855    19.084  0.0000    0.0000  167.566 45.851  ?       ?       0.000000       45.85134 
1 1 1 5   8   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   8   27 o 29.122  13.030  -0.7614   1.8812  0.0000    0.0000  -0.7614   1.8812  ?       ?       29.122  13.030  0.000000       13.03000 
1 1 1 5   8   28 o 69.328  22.368  6.1520    4.2604  0.0000    0.0000  6.1520    4.2604  ?       ?       69.328  22.368  0.000000       22.36785 
1 1 1 5   9   0  o 219.079 16.456  58.654    8.6403  60.786    12.682  56.807    11.804  221.538 24.099  214.287 23.186  7.250610       33.44135 
1 1 1 5   9   1  o 643.919 35.990  518.552   55.726  0.0000    0.0000  518.552   55.726  ?       ?       643.919 35.990  0.000000       35.98952 
1 1 1 5   9   2  o 352.869 20.866  152.431   17.697  155.587   25.955  149.688   24.192  353.696 30.699  347.394 29.113  6.301849       42.30817 
1 1 1 5   9   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   4  o 508.031 26.526  316.951   32.421  307.174   47.182  325.698   44.626  494.873 39.827  511.222 36.396  -16.34933      53.95241 
1 1 1 5   9   5  o 691.655 49.856  605.990   82.691  605.990   82.691  0.0000    0.0000  691.655 49.856  ?       ?       0.000000       49.85554 
1 1 1 5   9   6  o 544.327 27.797  362.741   36.408  354.971   53.167  369.602   49.960  533.859 41.579  546.131 38.132  -12.27191      56.41645 
1 1 1 5   9   7  o 424.914 22.890  220.020   23.395  208.461   34.839  229.515   31.573  410.839 35.472  432.476 30.434  -21.63651      46.73850 
1 1 1 5   9   8  o 729.779 51.493  664.808   90.140  0.0000    0.0000  664.808   90.140  ?       ?       729.779 51.493  0.000000       51.49251 
1 1 1 5   9   9  o 302.214 18.251  111.032   13.255  111.246   20.424  110.877   17.422  301.000 28.443  301.204 24.160  -0.2041931     37.31889 
1 1 1 5   9   10 o 830.915 47.137  855.906   94.170  864.825   116.548 839.134   159.829 829.382 58.583  800.529 83.946  28.85309       102.3666 
1 1 1 5   9   11 o 92.074  22.777  10.703    5.0348  10.703    5.0348  0.0000    0.0000  92.074  22.777  ?       ?       0.000000       22.77665 
1 1 1 5   9   12 o 543.020 32.752  362.319   42.737  367.440   53.852  353.607   70.241  544.064 41.307  527.665 55.992  16.39850       69.58007 
1 1 1 5   9   13 o 740.342 36.888  676.529   65.725  716.781   94.795  639.267   91.207  753.792 52.417  711.033 53.525  42.75885       74.91633 
1 1 1 5   9   14 o 240.110 20.521  70.572    11.782  0.0000    0.0000  70.572    11.782  ?       ?       240.110 20.521  0.000000       20.52078 
1 1 1 5   9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   9   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  0  o 269.127 15.007  88.176    9.7117  0.0000    0.0000  88.176    9.7117  ?       ?       269.127 15.007  0.000000       15.00663 
1 1 1 5   10  1  o 246.113 13.131  73.614    7.7739  74.878    13.307  72.959    9.5782  246.614 22.602  244.564 16.316  2.050262       27.87525 
1 1 1 5   10  2  o 440.455 20.965  236.863   22.230  252.898   37.967  228.498   27.421  450.636 35.176  431.139 26.472  19.49680       44.02425 
1 1 1 5   10  3  o 300.671 15.539  109.909   11.242  117.702   20.362  106.492   13.483  308.893 27.594  295.424 19.004  13.46902       33.50549 
1 1 1 5   10  4  o 586.208 42.495  428.815   59.733  428.815   59.733  0.0000    0.0000  586.208 42.495  ?       ?       0.000000       42.49500 
1 1 1 5   10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  6  o 933.338 45.631  1079.90   102.509 1077.77   146.770 1081.94   143.233 918.974 66.606  922.121 64.751  -3.146729      92.89223 
1 1 1 5   10  7  o 250.267 21.580  76.538    12.912  0.0000    0.0000  76.538    12.912  ?       ?       250.267 21.580  0.000000       21.58012 
1 1 1 5   10  8  o 654.088 32.955  523.528   51.873  513.652   75.231  532.479   71.622  642.708 48.850  655.687 45.528  -12.97906      66.77642 
1 1 1 5   10  9  o 331.309 20.162  133.577   16.051  101.108   24.176  159.167   21.463  285.258 35.898  361.076 24.771  -75.81769      43.61548 
1 1 1 5   10  10 o 695.253 51.517  605.276   85.857  605.276   85.857  0.0000    0.0000  695.253 51.517  ?       ?       0.000000       51.51664 
1 1 1 5   10  11 o 704.395 34.830  610.226   59.048  610.981   85.210  609.528   81.902  697.573 50.948  697.779 48.928  -0.2063599     70.63714 
1 1 1 5   10  12 o 212.205 15.458  54.837    7.8648  55.690    12.212  54.232    10.281  212.523 24.234  210.324 20.506  2.198822       31.74622 
1 1 1 5   10  13 o 678.425 49.092  580.152   79.863  0.0000    0.0000  580.152   79.863  ?       ?       678.425 49.092  0.000000       49.09198 
1 1 1 5   10  14 o 768.867 44.771  742.270   82.746  774.727   149.029 727.805   99.492  751.173 83.591  753.959 55.038  -2.786011      100.0833 
1 1 1 5   10  15 o 647.350 31.431  517.786   48.976  561.127   70.697  477.793   67.912  666.607 44.178  613.662 46.178  52.94543       63.90732 
1 1 1 5   10  16 o 391.882 30.296  190.905   28.441  190.905   28.441  0.0000    0.0000  391.882 30.296  ?       ?       0.000000       30.29649 
1 1 1 5   10  17 o 324.953 37.883  134.868   29.163  0.0000    0.0000  134.868   29.163  ?       ?       324.953 37.883  0.000000       37.88275 
1 1 1 5   10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   10  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  0  o 137.568 11.798  23.075    3.8807  23.171    7.9388  23.045    4.4483  135.595 25.178  137.250 13.604  -1.655670      28.61769 
1 1 1 5   11  1  o 140.570 15.280  24.232    5.1022  31.037    8.0001  19.566    6.6243  158.282 21.490  124.827 22.822  33.45495       31.34755 
1 1 1 5   11  2  o 384.996 18.711  180.337   17.339  172.346   22.131  193.040   27.902  375.274 24.562  396.135 29.384  -20.86102      38.29786 
1 1 1 5   11  3  o 768.597 54.745  746.223   100.919 746.223   100.919 0.0000    0.0000  768.597 54.745  ?       ?       0.000000       54.74541 
1 1 1 5   11  4  o 281.146 17.647  96.152    11.917  106.816   17.899  87.659    15.972  295.247 25.356  267.309 25.042  27.93839       35.63733 
1 1 1 5   11  5  f 686.928 33.892  578.187   56.033  578.681   80.785  577.729   77.785  681.581 49.430  681.799 47.555  -0.2180176     68.59145 
1 1 1 5   11  6  o 883.318 62.213  984.184   131.824 0.0000    0.0000  984.184   131.824 ?       ?       883.318 62.213  0.000000       62.21328 
1 1 1 5   11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  8  o 521.677 31.858  333.486   39.932  318.399   50.266  359.297   65.746  507.083 41.420  535.333 51.506  -28.24976      66.09440 
1 1 1 5   11  9  o 848.112 60.789  912.375   123.643 912.375   123.643 0.0000    0.0000  848.112 60.789  ?       ?       0.000000       60.78920 
1 1 1 5   11  10 o 198.822 15.464  48.162    7.3643  45.846    11.562  49.744    9.5525  192.383 25.524  201.483 19.898  -9.100647      32.36297 
1 1 1 5   11  11 o 283.174 18.281  97.682    12.431  81.999    18.773  109.929   16.589  257.032 30.869  299.702 23.106  -42.66962      38.55916 
1 1 1 5   11  12 f 579.373 41.883  418.963   58.189  0.0000    0.0000  418.963   58.189  ?       ?       579.373 41.883  0.000000       41.88326 
1 1 1 5   11  13 o 711.015 35.514  626.088   60.769  632.005   87.352  620.539   84.595  704.547 51.715  698.954 50.472  5.592896       72.26244 
1 1 1 5   11  14 o 251.563 16.626  77.181    10.041  86.538    15.431  70.310    13.223  264.956 24.397  238.854 23.223  26.10175       33.68261 
1 1 1 5   11  15 o 396.631 21.484  192.765   20.495  206.762   30.096  180.661   27.988  407.692 30.805  380.992 30.687  26.70026       43.48209 
1 1 1 5   11  16 o 191.014 21.355  45.218    9.6796  45.218    9.6796  0.0000    0.0000  191.014 21.355  ?       ?       0.000000       21.35487 
1 1 1 5   11  17 o 603.526 44.026  474.122   63.707  474.122   63.707  0.0000    0.0000  603.526 44.026  ?       ?       0.000000       44.02599 
1 1 1 5   11  18 o 325.676 26.430  132.945   20.602  0.0000    0.0000  132.945   20.602  ?       ?       325.676 26.430  0.000000       26.42994 
1 1 1 5   11  19 o 375.242 29.482  179.108   26.494  188.945   41.602  172.396   34.364  371.147 47.517  360.459 40.169  10.68811       62.22127 
1 1 1 5   11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   11  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   12  0  o 703.889 26.730  605.324   45.341  644.093   65.011  568.605   63.269  722.017 37.423  677.672 38.834  44.34460       53.93163 
1 1 1 5   12  1  o 352.023 17.850  150.611   15.120  154.128   20.110  146.037   22.933  355.231 23.583  344.948 27.773  10.28314       36.43439 
1 1 1 5   12  2  o 267.647 22.131  87.570    14.173  87.570    14.173  0.0000    0.0000  267.647 22.131  ?       ?       0.000000       22.13116 
1 1 1 5   12  3  o 629.310 28.047  483.183   42.504  479.475   54.865  488.750   67.219  624.584 36.545  627.888 44.635  -3.303772      57.68699 
1 1 1 5   12  4  o 320.347 19.855  124.862   15.280  120.164   22.682  128.766   20.676  312.555 30.444  324.331 26.641  -11.77603      40.45464 
1 1 1 5   12  5  o 821.085 56.959  844.766   112.209 0.0000    0.0000  844.766   112.209 ?       ?       821.085 56.959  0.000000       56.95882 
1 1 1 5   12  6  o 323.053 19.618  126.966   15.229  110.276   22.784  140.444   20.474  298.927 32.071  339.012 25.196  -40.08478      40.78490 
1 1 1 5   12  7  o 911.582 45.526  1030.06   99.875  1047.26   142.890 1013.63   139.655 906.511 65.737  892.091 65.296  14.42090       92.65482 
1 1 1 5   12  8  o 233.330 25.855  67.081    14.321  67.081    14.321  0.0000    0.0000  233.330 25.855  ?       ?       0.000000       25.85549 
1 1 1 5   12  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   12  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   12  11 o 608.235 45.502  464.549   66.332  484.880   97.357  446.934   90.620  607.875 67.475  584.856 65.292  23.01935       93.89291 
1 1 1 5   12  12 o 288.474 34.363  104.061   23.462  0.0000    0.0000  104.061   23.462  ?       ?       288.474 34.363  0.000000       34.36306 
1 1 1 5   12  13 o 183.347 14.877  41.044    6.5286  43.056    10.451  39.756    8.3609  186.234 23.786  179.672 19.592  6.562653       30.81551 
1 1 1 5   12  14 o 297.808 21.518  108.942   15.367  112.716   19.805  103.231   24.359  301.324 27.528  285.405 36.163  15.91910       45.44857 
1 1 1 5   12  15 o 260.634 25.721  84.516    15.974  84.516    15.974  0.0000    0.0000  260.634 25.721  ?       ?       0.000000       25.72099 
1 1 1 5   12  16 f 471.834 24.283  275.498   27.568  296.818   40.040  256.284   38.012  483.869 34.502  448.926 35.358  34.94308       49.40223 
1 1 1 5   12  17 o 328.236 27.348  135.387   21.475  154.437   33.763  122.444   27.831  342.237 41.725  306.252 38.489  35.98477       56.76591 
1 1 1 5   12  18 o 313.839 25.499  123.887   19.153  120.702   27.390  126.935   26.794  302.311 38.393  311.474 36.312  -9.162842      52.84486 
1 1 1 5   12  19 o 73.299  18.485  6.8799    3.2701  3.4577    4.1108  12.778    5.3966  58.951  21.805  99.342  22.961  -40.39059      31.66500 
1 1 1 5   12  20 o 171.003 13.209  35.961    5.4111  40.896    9.4651  33.566    6.5951  179.542 22.317  164.211 16.875  15.33089       27.97875 
1 1 1 5   12  21 o 111.351 37.962  16.421    12.229  16.421    12.229  0.0000    0.0000  111.351 37.962  ?       ?       0.000000       37.96181 
1 1 1 5   12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   12  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   12  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   13  0  f 545.694 19.312  361.465   25.402  360.026   36.396  362.831   35.470  542.982 27.857  545.282 27.028  -2.299805      38.81413 
1 1 1 5   13  1  o 275.574 23.977  92.927    15.793  92.927    15.793  0.0000    0.0000  275.574 23.977  ?       ?       0.000000       23.97716 
1 1 1 5   13  2  o 511.971 19.837  318.180   24.473  302.231   38.710  328.798   31.586  496.611 32.465  519.566 25.257  -22.95480      41.13203 
1 1 1 5   13  3  o 862.920 33.635  910.709   69.938  890.989   99.563  929.919   98.265  847.419 48.873  866.598 47.145  -19.17871      67.90612 
1 1 1 5   13  4  f 566.247 32.036  392.518   43.616  0.0000    0.0000  392.518   43.616  ?       ?       566.247 32.036  0.000000       32.03561 
1 1 1 5   13  5  o 876.595 37.583  944.332   79.354  936.279   128.648 949.278   100.818 859.627 62.414  874.054 47.961  -14.42664      78.71283 
1 1 1 5   13  6  o 588.863 30.870  424.698   43.733  405.145   63.322  442.532   60.473  569.952 46.421  597.454 42.197  -27.50201      62.73304 
1 1 1 5   13  7  o 702.913 34.931  607.793   59.092  606.379   85.072  609.112   82.143  694.789 51.074  697.383 49.103  -2.593933      70.84924 
1 1 1 5   13  8  o 303.098 27.919  113.082   20.200  113.082   20.200  0.0000    0.0000  303.098 27.919  ?       ?       0.000000       27.91909 
1 1 1 5   13  9  o 557.880 29.101  381.743   39.059  386.701   56.660  377.254   53.917  556.577 42.488  550.378 40.869  6.199280       58.95362 
1 1 1 5   13  10 o 422.359 23.882  218.165   24.253  216.684   35.694  219.436   33.055  417.592 35.749  421.206 32.763  -3.614136      48.49126 
1 1 1 5   13  11 o 548.835 41.083  377.660   54.041  0.0000    0.0000  377.660   54.041  ?       ?       548.835 41.083  0.000000       41.08326 
1 1 1 5   13  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   13  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   13  14 o 404.189 34.033  206.051   32.901  206.051   32.901  0.0000    0.0000  404.189 34.033  ?       ?       0.000000       34.03297 
1 1 1 5   13  15 o 462.579 24.748  265.192   27.538  279.318   40.070  252.549   37.909  468.320 35.709  445.299 35.558  23.02121       50.39331 
1 1 1 5   13  16 o 233.219 15.934  66.737    8.9178  62.246    13.333  70.373    11.996  222.471 25.271  238.104 21.087  -15.63235      32.91307 
1 1 1 5   13  17 o 120.835 18.568  18.353    5.2437  0.0000    0.0000  18.353    5.2437  ?       ?       120.835 18.568  0.000000       18.56803 
1 1 1 5   13  18 o 161.275 16.468  32.251    6.3219  30.085    8.0249  35.794    10.263  154.042 22.220  166.789 26.363  -12.74713      34.47853 
1 1 1 5   13  19 o 80.734  15.082  8.2474    2.8315  6.1072    4.2332  9.9802    3.8091  70.192  22.260  88.257  18.471  -18.06500      28.92533 
1 1 1 5   13  20 o 106.589 22.348  14.790    5.5669  14.790    5.5669  0.0000    0.0000  106.589 22.348  ?       ?       0.000000       22.34850 
1 1 1 5   13  21 o 42.193  15.016  1.9113    1.9245  0.9371    3.6698  2.2808    2.2602  47.412  19.630  45.836  16.277  1.575848       25.50084 
1 1 1 5   13  22 o 175.722 16.134  38.665    6.7681  0.0000    0.0000  38.665    6.7681  ?       ?       175.722 16.134  0.000000       16.13363 
1 1 1 5   13  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   14  0  o 79.872  28.462  6.6549    6.9160  6.6549    6.9160  0.0000    0.0000  79.872  28.462  ?       ?       0.000000       28.46168 
1 1 1 5   14  1  o 477.320 19.903  276.638   22.885  278.352   32.870  275.026   31.880  477.312 28.657  474.582 27.949  2.730713       40.02903 
1 1 1 5   14  2  o 340.716 20.206  141.239   16.546  147.162   24.560  136.317   22.390  346.279 29.664  333.476 28.071  12.80270       40.84018 
1 1 1 5   14  3  o 173.524 21.571  37.095    8.8421  0.0000    0.0000  37.095    8.8421  ?       ?       173.524 21.571  0.000000       21.57072 
1 1 1 5   14  4  o 111.244 17.187  15.341    4.4674  15.346    6.7251  15.337    5.9766  110.121 25.757  110.313 23.179  -0.1923141     34.65117 
1 1 1 5   14  5  o 238.717 15.732  69.313    9.0162  63.014    12.354  76.492    13.188  226.552 22.902  249.959 22.081  -23.40620      31.81289 
1 1 1 5   14  6  o 323.987 20.337  127.950   15.827  111.161   23.472  141.948   21.432  299.407 33.020  340.254 26.294  -40.84723      42.21006 
1 1 1 5   14  7  o 495.384 37.943  304.408   45.034  304.408   45.034  0.0000    0.0000  495.384 37.943  ?       ?       0.000000       37.94322 
1 1 1 5   14  8  o 814.374 40.560  824.333   79.494  819.780   113.946 828.650   110.955 799.069 59.493  804.994 57.470  -5.925781      82.71746 
1 1 1 5   14  9  o 216.855 16.471  57.373    8.5589  59.436    13.267  55.903    11.201  219.154 25.555  213.136 22.089  6.018661       33.77809 
1 1 1 5   14  10 o 763.471 56.618  754.015   103.616 0.0000    0.0000  754.015   103.616 ?       ?       763.471 56.618  0.000000       56.61832 
1 1 1 5   14  11 o 174.193 15.986  37.162    6.6479  37.797    10.263  36.703    8.7259  173.888 25.179  172.113 21.465  1.775360       33.08680 
1 1 1 5   14  12 o 58.678  19.479  3.9896    3.2207  2.5311    5.8321  4.6296    3.8632  63.285  25.278  63.500  21.339  -0.2152901     33.08087 
1 1 1 5   14  13 o 285.138 27.996  101.661   19.024  101.661   19.024  0.0000    0.0000  285.138 27.996  ?       ?       0.000000       27.99601 
1 1 1 5   14  14 o 223.211 19.519  61.509    10.413  62.682    13.355  59.691    16.628  223.738 25.160  215.544 33.003  8.193604       41.50007 
1 1 1 5   14  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   14  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   14  17 o 59.707  16.504  4.5122    2.4584  4.0642    3.5929  4.9066    3.3710  59.737  20.571  63.191  19.841  -3.453403      28.58011 
1 1 1 5   14  18 o 105.657 16.509  14.056    4.0735  12.046    5.2339  17.144    6.4874  96.197  22.873  114.733 24.184  -18.53596      33.28736 
1 1 1 5   14  19 o 126.939 21.705  20.741    6.4130  20.741    6.4130  0.0000    0.0000  126.939 21.705  ?       ?       0.000000       21.70538 
1 1 1 5   14  20 o 200.421 14.839  49.820    7.1293  46.356    10.776  52.517    9.5072  189.212 24.140  203.844 19.558  -14.63152      31.06862 
1 1 1 5   14  21 o 51.115  21.724  0.4832    4.6796  0.0000    0.0000  0.4832    4.6796  ?       ?       51.115  21.724  0.000000       21.72418 
1 1 1 5   14  22 o 265.962 21.809  91.085    13.881  0.0000    0.0000  91.085    13.881  ?       ?       265.962 21.809  0.000000       21.80896 
1 1 1 5   15  0  o 528.589 18.400  338.970   23.445  330.216   33.817  347.072   32.533  520.205 27.019  533.696 25.322  -13.49078      37.03008 
1 1 1 5   15  1  o 657.926 39.913  534.209   63.099  553.156   77.600  497.233   108.405 666.070 48.591  618.514 74.069  47.55682       88.58482 
1 1 1 5   15  2  o 520.968 37.392  335.001   46.717  0.0000    0.0000  335.001   46.717  ?       ?       520.968 37.392  0.000000       37.39193 
1 1 1 5   15  3  o 430.198 32.954  227.925   33.965  0.0000    0.0000  227.925   33.965  ?       ?       430.198 32.954  0.000000       32.95398 
1 1 1 5   15  4  o 314.068 19.620  120.178   14.802  122.304   22.219  118.482   19.847  315.027 29.560  310.609 26.727  4.418060       39.85094 
1 1 1 5   15  5  o 98.470  18.894  12.159    4.3284  11.830    6.6981  12.396    5.6717  97.144  27.387  98.952  23.992  -1.808029      36.40978 
1 1 1 5   15  6  o 482.999 28.075  286.119   32.596  286.119   32.596  0.0000    0.0000  482.999 28.075  ?       ?       0.000000       28.07468 
1 1 1 5   15  7  o 311.368 19.232  118.233   14.387  119.436   21.760  117.299   19.176  310.885 29.340  308.847 25.958  2.038055       39.17413 
1 1 1 5   15  8  o 301.063 19.071  110.624   13.790  112.169   20.930  109.438   18.332  300.996 29.168  298.107 25.723  2.888794       38.88963 
1 1 1 5   15  9  o 356.052 28.266  156.702   24.098  0.0000    0.0000  156.702   24.098  ?       ?       356.052 28.266  0.000000       28.26606 
1 1 1 5   15  10 o 302.242 18.510  111.675   13.442  123.404   20.268  102.465   17.960  315.665 26.850  287.638 26.149  28.02716       37.47921 
1 1 1 5   15  11 o 98.576  17.837  12.201    4.0886  11.046    7.1225  12.768    4.9933  94.169  28.719  100.301 21.281  -6.132034      35.74448 
1 1 1 5   15  12 o 302.583 29.346  114.889   21.168  114.889   21.168  0.0000    0.0000  302.583 29.346  ?       ?       0.000000       29.34561 
1 1 1 5   15  13 o 103.537 16.717  13.413    4.0364  10.072    6.7326  15.287    5.0432  89.934  28.011  110.051 19.705  -20.11652      34.24760 
1 1 1 5   15  14 o 185.179 15.934  42.215    7.0542  46.210    10.986  39.413    9.2017  191.456 24.316  177.319 21.964  14.13689       32.76708 
1 1 1 5   15  15 o 293.077 25.035  108.105   17.544  0.0000    0.0000  108.105   17.544  ?       ?       293.077 25.035  0.000000       25.03496 
1 1 1 5   15  16 o 357.319 20.982  159.059   18.021  161.783   26.489  156.712   24.588  353.774 31.338  349.519 29.411  4.254700       42.97720 
1 1 1 5   15  17 o 237.629 25.280  72.127    14.281  73.576    23.374  71.265    18.039  228.233 44.015  231.782 33.182  -3.548721      55.12167 
1 1 1 5   15  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   15  19 o 165.217 27.939  36.296    10.747  36.296    10.747  0.0000    0.0000  165.217 27.939  ?       ?       0.000000       27.93927 
1 1 1 5   15  20 f 101.079 25.107  13.691    6.0993  21.154    11.619  10.852    7.1660  121.678 36.592  90.586  28.988  31.09222       46.68287 
1 1 1 5   15  21 o 117.243 19.779  17.822    5.3995  0.0000    0.0000  17.822    5.3995  ?       ?       117.243 19.779  0.000000       19.77899 
1 1 1 5   16  0  o 626.706 25.254  478.837   38.131  496.888   55.043  462.182   52.873  635.215 36.040  612.605 35.907  22.60999       50.87487 
1 1 1 5   16  1  o 476.647 19.824  276.203   22.762  289.234   33.646  265.206   30.909  485.899 28.811  465.485 27.628  20.41342       39.91734 
1 1 1 5   16  2  o 603.922 43.668  454.509   63.239  0.0000    0.0000  454.509   63.239  ?       ?       603.922 43.668  0.000000       43.66840 
1 1 1 5   16  3  o 428.063 24.285  223.861   24.994  208.674   36.723  236.967   34.115  409.826 37.532  438.442 32.460  -28.61566      49.62159 
1 1 1 5   16  4  o 159.583 16.798  31.217    6.3747  26.817    9.8711  34.365    8.3492  145.564 29.106  166.815 21.210  -21.25020      36.01481 
1 1 1 5   16  5  o 671.430 41.924  562.737   67.620  562.737   67.620  0.0000    0.0000  671.430 41.924  ?       ?       0.000000       41.92449 
1 1 1 5   16  6  o 591.815 29.802  430.943   42.443  448.494   61.546  415.027   58.609  597.794 42.931  575.169 42.508  22.62537       60.41502 
1 1 1 5   16  7  o 145.277 15.741  25.906    5.4328  31.776    8.4195  21.719    7.1114  159.887 22.428  131.495 23.251  28.39156       32.30521 
1 1 1 5   16  8  o 147.786 20.283  27.112    7.0461  0.0000    0.0000  27.112    7.0461  ?       ?       147.786 20.283  0.000000       20.28312 
1 1 1 5   16  9  o 213.000 16.509  55.517    8.4232  51.519    12.878  58.505    11.135  202.822 26.968  217.704 21.465  -14.88226      34.46790 
1 1 1 5   16  10 o 278.997 18.906  95.490    12.659  95.592    19.539  95.417    16.618  275.928 29.804  277.215 25.103  -1.287170      38.96665 
1 1 1 5   16  11 o 246.093 28.454  76.257    16.594  76.257    16.594  0.0000    0.0000  246.093 28.454  ?       ?       0.000000       28.45414 
1 1 1 5   16  12 o 294.169 18.607  106.475   13.147  105.485   19.896  107.242   17.515  288.993 28.905  293.029 24.997  -4.035553      38.21409 
1 1 1 5   16  13 o 138.997 16.886  23.999    5.5504  21.927    9.1087  25.223    7.0001  129.404 29.775  141.469 21.143  -12.06458      36.51862 
1 1 1 5   16  14 o 67.339  22.203  5.4199    4.1866  0.0000    0.0000  5.4199    4.1866  ?       ?       67.339  22.203  0.000000       22.20324 
1 1 1 5   16  15 o 389.635 21.874  189.702   20.493  203.222   30.135  178.068   27.953  396.027 31.785  370.785 31.525  25.24176       44.76707 
1 1 1 5   16  16 f 274.927 17.852  93.851    11.785  95.097    17.574  92.833    15.887  271.924 27.131  270.084 24.636  1.839569       36.64721 
1 1 1 5   16  17 o 271.251 26.577  95.156    17.181  95.156    17.181  0.0000    0.0000  271.251 26.577  ?       ?       0.000000       26.57743 
1 1 1 5   16  18 f 333.330 19.339  139.673   15.496  152.403   22.828  128.795   21.103  341.030 27.972  313.151 28.216  27.87839       39.73129 
1 1 1 5   16  19 f 533.516 34.907  391.978   44.714  442.886   81.913  370.371   53.366  480.856 72.838  499.460 44.730  -18.60410      85.47640 
1 1 1 5   16  20 o 121.149 20.088  19.038    5.6697  0.0000    0.0000  19.038    5.6697  ?       ?       121.149 20.088  0.000000       20.08790 
1 1 1 5   17  0  o 341.482 15.411  141.545   12.672  150.644   21.670  136.816   15.621  350.614 25.781  335.173 19.388  15.44104       32.25735 
1 1 1 5   17  1  o 687.747 39.133  586.292   64.708  0.0000    0.0000  586.292   64.708  ?       ?       687.747 39.133  0.000000       39.13320 
1 1 1 5   17  2  o 689.060 50.414  599.773   83.286  597.145   116.809 602.490   118.784 671.513 73.237  673.719 74.260  -2.205872      104.2986 
1 1 1 5   17  3  o 492.388 26.201  296.982   31.034  289.275   45.347  303.771   42.562  481.577 39.346  494.896 35.866  -13.31970      53.23983 
1 1 1 5   17  4  o 431.371 26.206  228.345   27.163  228.345   27.163  0.0000    0.0000  431.371 26.206  ?       ?       0.000000       26.20572 
1 1 1 5   17  5  o 307.810 16.258  115.319   12.039  110.433   21.609  117.519   14.498  298.126 30.450  310.194 19.457  -12.06781      36.13558 
1 1 1 5   17  6  o 657.241 33.980  537.061   53.735  544.733   77.499  529.958   74.570  651.363 49.657  643.413 48.360  7.950378       69.31442 
1 1 1 5   17  7  o 182.909 20.891  41.377    9.0599  0.0000    0.0000  41.377    9.0599  ?       ?       182.909 20.891  0.000000       20.89087 
1 1 1 5   17  8  o 491.625 26.125  298.780   30.896  284.757   45.056  311.227   42.447  472.635 39.858  496.850 35.623  -24.21564      53.45700 
1 1 1 5   17  9  o 216.151 16.682  57.283    8.6382  66.795    13.585  50.827    11.192  231.517 24.686  201.980 23.384  29.53767       34.00286 
1 1 1 5   17  10 o 93.054  30.996  10.405    8.1535  10.405    8.1535  0.0000    0.0000  93.054  30.996  ?       ?       0.000000       30.99605 
1 1 1 5   17  11 o 58.901  19.010  4.1496    3.0770  -1.5525   6.0596  6.1308    3.5718  53.976  23.809  69.795  20.106  -15.81910      31.16250 
1 1 1 5   17  12 o 497.833 26.746  311.661   32.027  325.966   46.592  298.847   44.097  498.122 39.056  477.305 38.597  20.81647       54.90952 
1 1 1 5   17  13 o 111.741 33.502  16.409    9.7508  0.0000    0.0000  16.409    9.7508  ?       ?       111.741 33.502  0.000000       33.50238 
1 1 1 5   17  14 o 194.658 16.556  46.931    7.7066  39.438    11.823  52.466    10.162  173.684 29.233  204.424 20.884  -30.74004      35.92633 
1 1 1 5   17  15 o 171.130 15.928  36.358    6.5051  35.172    10.134  37.190    8.4838  164.450 26.419  171.413 20.934  -6.963013      33.70782 
1 1 1 5   17  16 o 90.287  26.113  10.729    6.0138  10.729    6.0138  0.0000    0.0000  90.287  26.113  ?       ?       0.000000       26.11303 
1 1 1 5   17  17 o 68.571  18.792  6.0736    3.2027  4.0999    5.0678  7.3861    4.1326  63.936  24.097  75.408  21.597  -11.47174      32.35884 
1 1 1 5   17  18 o 90.785  16.861  10.572    3.5596  10.295    5.4081  10.783    4.7282  87.942  24.543  90.350  21.906  -2.408295      32.89705 
1 1 1 5   17  19 o 91.735  21.807  11.166    4.7582  0.0000    0.0000  11.166    4.7582  ?       ?       91.735  21.807  0.000000       21.80673 
1 1 1 5   18  0  o 336.617 21.584  138.423   17.449  0.0000    0.0000  138.423   17.449  ?       ?       336.617 21.584  0.000000       21.58445 
1 1 1 5   18  1  o 489.195 20.069  291.466   23.652  287.107   33.940  295.581   32.979  483.120 29.236  490.610 27.959  -7.490265      40.45285 
1 1 1 5   18  2  o 41.063  18.556  -2.1428   3.9234  -0.3434   5.7047  -3.7577   5.4044  55.374  23.771  46.589  21.333  8.784969       31.94030 
1 1 1 5   18  3  o 642.335 37.784  514.798   58.335  514.798   58.335  0.0000    0.0000  642.335 37.784  ?       ?       0.000000       37.78440 
1 1 1 5   18  4  o 489.090 26.311  294.321   30.954  288.730   45.279  299.226   42.411  478.791 39.524  489.099 36.173  -10.30872      53.57808 
1 1 1 5   18  5  o 367.877 21.322  165.899   18.856  166.304   28.054  165.566   25.465  364.815 32.182  365.112 29.131  -0.2972717     43.40857 
1 1 1 5   18  6  o 139.997 21.885  24.551    7.1549  0.0000    0.0000  24.551    7.1549  ?       ?       139.997 21.885  0.000000       21.88542 
1 1 1 5   18  7  o 378.828 21.586  176.540   19.660  166.681   29.132  184.785   26.642  363.269 33.598  384.802 28.889  -21.53320      44.31046 
1 1 1 5   18  8  o 145.759 16.553  26.240    5.7220  19.272    9.4207  30.314    7.2029  121.757 31.732  156.159 19.532  -34.40162      37.26130 
1 1 1 5   18  9  o 304.559 30.356  117.578   22.023  117.578   22.023  0.0000    0.0000  304.559 30.356  ?       ?       0.000000       30.35629 
1 1 1 5   18  10 o 274.075 18.344  92.632    12.068  103.011   18.712  85.241    15.791  285.467 27.490  260.321 25.451  25.14621       37.46257 
1 1 1 5   18  11 o 102.871 16.976  13.310    4.0692  7.0851    6.7533  16.858    5.0988  79.389  28.142  115.586 18.926  -36.19709      33.91404 
1 1 1 5   18  12 o 182.637 21.525  41.981    9.3089  0.0000    0.0000  41.981    9.3089  ?       ?       182.637 21.525  0.000000       21.52491 
1 1 1 5   18  13 o 242.469 17.504  72.908    10.178  73.089    15.698  72.777    13.368  238.074 27.838  239.789 23.388  -1.714539      36.35847 
1 1 1 5   18  14 o 165.330 15.559  33.940    6.1373  38.187    9.4885  30.885    8.0474  172.624 23.367  155.475 22.058  17.14859       32.13380 
1 1 1 5   18  15 o 106.556 38.284  14.569    12.540  14.569    12.540  0.0000    0.0000  106.556 38.284  ?       ?       0.000000       38.28417 
1 1 1 5   18  16 o 128.601 17.129  20.904    5.1860  21.133    8.0995  20.746    6.7514  125.306 27.528  125.938 23.055  -0.6325912     35.90661 
1 1 1 5   18  17 o 85.244  18.794  9.4649    3.7635  10.472    6.0080  8.8146    4.8282  88.555  26.237  81.689  23.327  6.865379       35.10752 
1 1 1 5   18  18 o 136.376 32.209  26.232    10.434  0.0000    0.0000  26.232    10.434  ?       ?       136.376 32.209  0.000000       32.20853 
1 1 1 5   19  0  o 174.391 18.415  37.370    7.6360  42.500    11.715  33.581    10.069  184.367 27.131  163.641 26.383  20.72658       37.84369 
1 1 1 5   19  1  f 410.480 18.874  205.443   18.655  190.675   28.051  217.153   24.979  392.472 29.828  420.567 24.710  -28.09500      38.73335 
1 1 1 5   19  2  o 409.491 34.766  209.816   34.045  209.816   34.045  0.0000    0.0000  409.491 34.766  ?       ?       0.000000       34.76557 
1 1 1 5   19  3  o 385.062 22.572  182.092   20.891  166.940   30.950  194.774   28.315  363.990 35.678  395.813 29.851  -31.82315      46.51855 
1 1 1 5   19  4  o 167.885 15.577  34.564    6.2417  38.729    9.1789  30.981    8.5130  176.509 22.017  157.336 23.099  19.17271       31.91123 
1 1 1 5   19  5  o 197.836 22.102  48.592    10.376  0.0000    0.0000  48.592    10.376  ?       ?       197.836 22.102  0.000000       22.10189 
1 1 1 5   19  6  o 248.904 17.849  76.064    10.655  74.568    16.323  77.175    14.064  243.379 28.308  249.162 23.664  -5.783035      36.89636 
1 1 1 5   19  7  o 54.822  20.447  2.8358    3.6287  4.8747    6.3422  1.8435    4.4245  71.754  26.976  54.813  21.976  16.94143       34.79407 
1 1 1 5   19  8  o 145.419 21.209  26.597    7.2268  21.903    9.5533  32.877    11.050  129.231 31.016  159.301 29.827  -30.06975      43.03056 
1 1 1 5   19  9  o 81.067  22.241  8.4086    4.4834  4.9133    6.4006  11.776    6.2821  71.748  27.072  95.449  26.382  -23.70067      37.80115 
1 1 1 5   19  10 o 90.054  20.631  10.426    4.3889  18.803    8.9575  7.7800    5.0347  119.190 30.882  78.690  24.174  40.49971       39.21823 
1 1 1 5   19  11 o 115.258 22.761  17.129    6.1086  0.0000    0.0000  17.129    6.1086  ?       ?       115.258 22.761  0.000000       22.76072 
1 1 1 5   19  12 o 71.987  19.878  6.6468    3.5683  3.6004    6.0165  8.2999    4.4319  66.064  25.898  80.151  22.161  -14.08609      34.08591 
1 1 1 5   19  13 o 283.166 19.089  100.295   12.973  96.725    19.752  103.003   17.205  270.736 30.764  283.229 25.431  -12.49265      39.91483 
1 1 1 5   19  14 o 215.973 26.578  60.936    13.566  60.936    13.566  0.0000    0.0000  215.973 26.578  ?       ?       0.000000       26.57808 
1 1 1 5   19  15 o 76.663  18.666  7.6419    3.4219  -0.2133   5.9151  11.593    4.1952  55.229  23.959  94.630  19.023  -39.40097      30.59253 
1 1 1 5   19  16 o 52.195  18.048  3.1459    2.7669  1.0502    5.1346  4.0035    3.2846  54.640  22.965  57.942  19.676  -3.302120      30.24100 
1 1 1 5   19  17 o 168.847 21.809  36.972    8.6828  0.0000    0.0000  36.972    8.6828  ?       ?       168.847 21.809  0.000000       21.80927 
1 1 1 5   20  0  o 882.942 32.063  968.043   68.234  970.298   106.074 966.451   89.119  865.832 50.971  873.178 42.402  -7.346497      66.30225 
1 1 1 5   20  1  o 229.103 28.832  65.828    15.595  65.828    15.595  0.0000    0.0000  229.103 28.832  ?       ?       0.000000       28.83163 
1 1 1 5   20  2  o 285.970 16.213  99.852    11.147  101.147   19.452  99.218    13.603  284.436 28.720  284.231 19.950  0.2050476      34.96888 
1 1 1 5   20  3  o 476.976 22.892  280.222   26.284  277.608   44.437  281.628   32.598  465.436 39.931  475.572 28.523  -10.13605      49.07205 
1 1 1 5   20  4  o 72.535  25.027  5.9465    5.3193  0.0000    0.0000  5.9465    5.3193  ?       ?       72.535  25.027  0.000000       25.02728 
1 1 1 5   20  5  o 126.930 14.699  19.882    4.4213  11.402    7.6338  24.163    5.4235  95.473  29.840  139.758 16.385  -44.28511      34.04273 
1 1 1 5   20  6  o 332.984 20.252  136.967   16.204  152.846   24.826  125.181   21.388  347.297 29.899  314.800 28.449  32.49719       41.27144 
1 1 1 5   20  7  o 166.994 20.476  34.896    8.0828  35.882    10.405  33.395    12.836  167.425 26.632  158.631 34.501  8.794342       43.58453 
1 1 1 5   20  8  o 194.674 28.521  48.784    13.007  48.784    13.007  0.0000    0.0000  194.674 28.521  ?       ?       0.000000       28.52069 
1 1 1 5   20  9  o 314.726 20.018  123.154   15.131  140.206   23.140  110.418   19.999  330.575 29.298  293.539 28.582  37.03561       40.93029 
1 1 1 5   20  10 o 336.378 29.282  146.014   23.543  0.0000    0.0000  146.014   23.543  ?       ?       336.378 29.282  0.000000       29.28157 
1 1 1 5   20  11 o 100.935 19.279  13.061    4.5267  11.725    7.4028  13.859    5.7209  94.810  29.346  102.919 23.537  -8.109070      37.61937 
1 1 1 5   20  12 o 283.928 18.815  100.914   12.824  103.304   19.508  99.095    17.019  280.425 29.244  277.125 25.732  3.300201       38.95275 
1 1 1 5   20  13 o 315.808 30.346  132.559   22.852  132.559   22.852  0.0000    0.0000  315.808 30.346  ?       ?       0.000000       30.34598 
1 1 1 5   20  14 o 137.049 16.577  23.675    5.3735  27.766    8.8204  21.261    6.7760  144.404 26.268  127.406 22.870  16.99812       34.82854 
1 1 1 5   20  15 o 257.358 18.385  83.641    11.348  89.148    17.233  79.425    15.078  258.447 28.069  245.624 25.813  12.82300       38.13363 
1 1 1 5   21  0  o 279.671 30.742  98.476    20.415  98.476    20.415  0.0000    0.0000  279.671 30.742  ?       ?       0.000000       30.74176 
1 1 1 5   21  1  o 151.104 18.023  28.268    6.4452  36.607    10.007  22.356    8.4254  170.517 25.055  132.008 27.337  38.50891       37.08219 
1 1 1 5   21  2  o 266.983 18.953  87.693    12.137  80.709    18.542  92.929    16.054  252.074 31.129  273.158 24.608  -21.08415      39.68064 
1 1 1 5   21  3  f 194.388 22.848  47.253    10.518  0.0000    0.0000  47.253    10.518  ?       ?       194.388 22.848  0.000000       22.84785 
1 1 1 5   21  4  o 252.497 18.184  78.586    11.011  76.784    17.043  79.876    14.426  245.590 29.323  252.692 23.931  -7.102112      37.84891 
1 1 1 5   21  5  o 57.967  21.312  3.3584    3.9168  0.3658    6.6829  4.9242    4.8342  60.880  25.921  67.097  23.807  -6.216499      35.19479 
1 1 1 5   21  6  o 153.428 17.652  29.289    6.4194  36.223    10.742  25.437    8.0062  167.685 27.486  140.921 24.417  26.76387       36.76479 
1 1 1 5   21  7  o 369.621 34.115  178.330   30.099  178.330   30.099  0.0000    0.0000  369.621 34.115  ?       ?       0.000000       34.11482 
1 1 1 5   21  8  o 226.753 17.844  63.830    9.6899  66.009    15.434  62.412    12.449  225.710 28.993  221.947 23.595  3.762482       37.38007 
1 1 1 5   21  9  o 113.361 23.690  16.740    6.2743  0.0000    0.0000  16.740    6.2743  ?       ?       113.361 23.690  0.000000       23.69013 
1 1 1 5   21  10 o 249.249 18.967  77.781    11.327  73.058    18.093  80.826    14.527  233.368 33.036  251.320 24.242  -17.95221      40.97641 
1 1 1 5   21  11 o 212.973 21.607  57.759    10.956  20.984    26.415  65.400    12.041  129.794 53.088  226.352 22.324  -96.55785      57.59048 
1 1 1 5   21  12 o 63.520  23.253  4.3541    4.6549  8.4067    5.8415  -2.6968   7.7050  80.992  26.197  58.093  26.151  22.89908       37.01515 
1 1 1 5   21  13 o 293.224 22.960  110.808   16.124  109.348   20.941  112.934   25.271  284.085 31.038  281.273 38.201  2.811646       49.22013 
1 1 1 5   21  14 o 206.754 16.984  53.769    8.4031  57.324    13.268  51.389    10.858  207.348 27.157  198.803 23.050  8.544800       35.62045 
1 1 1 5   22  0  o 164.013 22.246  33.721    8.5817  33.721    8.5817  0.0000    0.0000  164.013 22.246  ?       ?       0.000000       22.24566 
1 1 1 5   22  1  o 176.270 19.014  38.556    7.9639  24.811    12.233  48.666    10.492  136.755 36.409  197.313 22.422  -60.55846      42.75909 
1 1 1 5   22  2  f 108.656 25.172  15.268    6.4734  21.556    20.710  14.587    6.8149  133.617 49.025  106.012 26.658  27.60506       55.80383 
1 1 1 5   22  3  o 473.741 29.682  284.909   33.778  276.974   58.794  288.819   41.268  440.220 56.630  471.099 36.571  -30.87967      67.41219 
1 1 1 5   22  4  o 230.302 15.273  65.175    8.4436  73.848    16.328  62.009    9.8651  240.124 28.735  223.712 18.429  16.41182       34.13694 
1 1 1 5   22  5  o 289.429 19.547  104.028   13.579  120.316   21.342  92.950    17.601  306.284 29.215  269.898 27.390  36.38635       40.04712 
1 1 1 5   22  6  o 362.848 35.302  174.011   30.534  174.011   30.534  0.0000    0.0000  362.848 35.302  ?       ?       0.000000       35.30153 
1 1 1 5   22  7  o 105.977 20.240  14.412    4.9897  12.438    8.2366  15.557    6.2715  97.921  31.050  109.049 24.429  -11.12780      39.50777 
1 1 1 5   22  8  o 143.781 21.479  26.437    7.2274  26.617    22.376  26.416    7.6367  137.678 50.882  143.213 22.855  -5.535492      55.77966 
1 1 1 5   22  9  o 346.099 24.206  153.283   20.098  156.851   35.707  151.627   24.316  326.982 46.545  339.165 30.006  -12.18320      55.37847 
1 1 1 5   22  10 o 373.187 22.514  177.395   20.190  181.529   30.404  174.134   27.004  364.516 34.978  361.151 31.279  3.365112       46.92358 
1 1 1 5   22  11 o 168.727 17.436  35.871    7.0004  31.626    11.262  38.545    8.9365  151.292 31.843  172.958 21.891  -21.66660      38.64203 
1 1 1 5   22  12 o 104.896 29.279  15.143    7.6960  15.143    7.6960  0.0000    0.0000  104.896 29.279  ?       ?       0.000000       29.27895 
1 1 1 5   23  0  o 149.097 19.981  27.862    7.0115  17.947    11.931  33.094    8.6659  117.643 37.378  161.880 22.805  -44.23672      43.78529 
1 1 1 5   23  1  o 537.412 25.299  362.034   32.732  365.747   54.515  359.940   40.932  521.594 43.692  529.891 32.147  -8.297852      54.24463 
1 1 1 5   23  2  o 338.627 22.558  143.266   18.337  0.0000    0.0000  143.266   18.337  ?       ?       338.627 22.558  0.000000       22.55836 
1 1 1 5   23  3  o 270.822 19.754  91.244    12.827  82.620    20.022  97.248    16.706  250.553 33.974  277.093 25.249  -26.53931      42.32953 
1 1 1 5   23  4  o 145.986 15.255  26.421    5.2973  31.023    10.192  24.718    6.2007  153.849 28.488  140.194 18.793  13.65491       34.12868 
1 1 1 5   23  5  o 125.614 33.346  21.422    10.280  21.422    10.280  0.0000    0.0000  125.614 33.346  ?       ?       0.000000       33.34618 
1 1 1 5   23  6  o 102.447 18.484  13.403    4.4036  9.7644    8.6052  14.694    5.1255  89.943  31.778  106.761 20.633  -16.81791      37.88834 
1 1 1 5   23  7  o 74.756  22.653  7.1589    4.4411  8.7128    8.2569  6.5263    5.2680  86.019  31.045  73.378  24.918  12.64059       39.80805 
1 1 1 5   23  8  o 238.205 25.190  73.510    14.267  0.0000    0.0000  73.510    14.267  ?       ?       238.205 25.190  0.000000       25.19036 
1 1 1 5   23  9  o 168.548 18.823  35.994    7.5288  34.701    13.453  36.584    9.0844  156.176 36.363  168.057 22.993  -11.88127      43.02251 
1 1 1 5   23  10 o 60.197  22.493  3.7310    4.3953  8.8490    18.919  3.4390    4.5189  102.975 43.719  59.559  22.684  43.41536       49.25388 
1 1 1 5   23  11 o 252.588 31.186  87.007    18.614  87.007    18.614  0.0000    0.0000  252.588 31.186  ?       ?       0.000000       31.18575 
1 1 1 5   24  0  o 375.701 18.304  174.448   16.553  160.907   25.724  184.018   21.624  353.632 30.426  383.041 23.497  -29.40991      38.44262 
1 1 1 5   24  1  o 86.764  34.025  6.7365    10.387  0.0000    0.0000  6.7365    10.387  ?       ?       86.764  34.025  0.000000       34.02455 
1 1 1 5   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   24  3  o 111.100 25.641  16.253    6.7380  12.527    9.8805  19.492    9.2124  99.623  34.119  120.210 31.404  -20.58721      46.37165 
1 1 1 5   24  4  o 169.301 31.557  38.499    12.424  38.499    12.424  0.0000    0.0000  169.301 31.557  ?       ?       0.000000       31.55695 
1 1 1 5   24  5  o 129.085 19.832  21.283    5.9832  27.937    10.347  17.940    7.3337  143.572 30.776  115.965 26.741  27.60783       40.77045 
1 1 1 5   24  6  o 220.623 15.286  60.400    8.0918  58.653    15.534  61.050    9.4794  208.393 31.888  220.692 17.946  -12.29868      36.59157 
1 1 1 5   24  7  o 130.535 24.770  22.511    7.5205  0.0000    0.0000  22.511    7.5205  ?       ?       130.535 24.770  0.000000       24.76951 
1 1 1 5   24  8  o 100.885 22.144  13.437    5.2452  15.954    9.3651  12.287    6.3314  107.159 32.979  95.438  26.526  11.72108       42.32343 
1 1 1 5   24  9  o 231.670 15.618  66.983    8.6840  70.168    17.233  65.899    10.054  225.546 32.591  228.347 18.393  -2.800690      37.42319 
1 1 1 5   25  0  o 73.696  28.114  5.2434    6.9486  0.0000    0.0000  5.2434    6.9486  ?       ?       73.696  28.114  0.000000       28.11412 
1 1 1 5   25  1  o 176.043 18.725  38.901    7.8364  31.799    12.315  43.734    10.158  152.414 34.300  184.939 23.265  -32.52415      41.44551 
1 1 1 5   25  2  o 109.051 20.427  15.326    5.1804  12.744    9.0308  16.592    6.3244  98.875  32.610  112.426 24.030  -13.55141      40.50725 
1 1 1 5   25  3  o 190.945 33.125  49.612    14.717  49.612    14.717  0.0000    0.0000  190.945 33.125  ?       ?       0.000000       33.12497 
1 1 1 5   25  4  o 74.323  30.204  4.0302    8.4838  0.0000    23.899  4.6112    9.0749  102.703 46.159  77.282  31.299  25.42146       55.77007 
1 1 1 5   25  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 5   25  6  o 166.179 33.404  38.593    12.936  0.0000    0.0000  38.593    12.936  ?       ?       166.179 33.404  0.000000       33.40357 
1 1 1 5   25  7  o 57.832  21.979  3.2466    4.2369  9.0310    7.2741  0.2767    5.2123  84.445  29.261  53.004  22.737  31.44102       37.05634 
1 1 1 5   26  0  o 237.332 19.757  70.948    11.218  68.710    17.510  72.506    14.609  225.423 33.166  236.427 26.024  -11.00452      42.15692 
1 1 1 5   26  1  o 139.051 25.377  25.460    8.2054  21.442    11.470  29.671    11.743  123.546 36.158  146.164 33.933  -22.61764      49.58736 
1 1 1 5   26  2  o 107.572 33.583  15.846    9.6715  15.846    9.6715  0.0000    0.0000  107.572 33.583  ?       ?       0.000000       33.58281 
1 1 1 5   26  3  o 252.859 19.610  80.894    11.878  74.236    19.322  84.939    15.059  230.445 35.899  255.788 24.693  -25.34360      43.57108 
1 1 1 5   26  4  o 214.582 15.975  57.539    8.2165  52.703    16.102  59.242    9.5539  192.899 35.897  216.540 18.451  -23.64082      40.36082 
1 1 1 5   26  5  o 64.919  25.324  3.8502    5.7289  0.0000    0.0000  3.8502    5.7289  ?       ?       64.919  25.324  0.000000       25.32358 
1 1 1 5   27  0  o 308.405 19.748  120.129   14.626  96.022    19.019  155.024   22.882  268.082 29.894  343.259 27.851  -75.17755      40.85759 
1 1 1 5   27  1  o 31.660  15.919  -16.0279  5.4506  -16.0279  5.4506  0.0000    0.0000  31.660  15.919  ?       ?       0.000000       15.91889 
1 1 1 5   27  2  o 185.825 16.272  43.295    7.2265  31.523    13.411  48.113    8.5786  146.970 37.636  194.956 18.446  -47.98611      41.91283 
1 1 1 5   27  3  o 221.416 19.895  62.430    10.522  62.359    17.359  62.471    13.229  210.207 35.467  217.861 25.642  -7.653839      43.76557 
1 1 1 5   28  0  o 188.293 24.921  46.615    11.051  46.615    11.051  0.0000    0.0000  188.293 24.921  ?       ?       0.000000       24.92133 
1 1 1 6   -30 10 o 241.255 21.355  73.965    12.310  70.756    14.320  83.048    24.094  233.260 25.862  238.763 43.396  -5.502930      50.51817 
1 1 1 6   -30 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -30 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 4  o 256.287 24.958  84.793    15.247  84.793    15.247  0.0000    0.0000  256.287 24.958  ?       ?       0.000000       24.95795 
1 1 1 6   -29 5  o 204.841 15.817  52.183    7.7615  53.128    10.269  50.924    11.854  204.406 21.113  197.901 25.394  6.504364       33.02435 
1 1 1 6   -29 6  o 79.892  28.399  7.5479    6.8817  7.9705    8.9302  6.9299    10.798  85.137  32.009  86.671  34.470  -1.533188      47.04013 
1 1 1 6   -29 7  o 126.285 50.955  19.663    23.950  0.0000    0.0000  19.663    23.950  ?       ?       126.285 50.955  0.000000       50.95470 
1 1 1 6   -29 8  o 294.273 18.618  108.397   13.159  104.830   17.376  113.194   20.150  284.981 25.525  293.682 28.789  -8.701904      38.47548 
1 1 1 6   -29 9  o 173.893 21.695  38.625    8.9103  31.431    11.238  50.807    14.622  152.055 31.643  193.905 32.377  -41.84955      45.27164 
1 1 1 6   -29 10 o 120.222 36.866  20.080    11.715  20.080    11.715  0.0000    0.0000  120.222 36.866  ?       ?       0.000000       36.86560 
1 1 1 6   -29 11 o 114.329 32.005  17.826    9.1816  15.869    12.146  20.437    14.026  109.560 37.817  121.450 40.658  -11.88997      55.52658 
1 1 1 6   -29 12 o 228.506 19.778  65.729    10.803  79.625    14.703  49.421    15.928  248.859 24.801  189.008 36.223  59.85100       43.90010 
1 1 1 6   -29 13 o 91.581  35.197  8.9129    10.945  0.0000    0.0000  8.9129    10.945  ?       ?       91.581  35.197  0.000000       35.19701 
1 1 1 6   -29 14 o 271.007 22.549  93.398    14.619  106.692   20.203  78.785    21.182  284.542 29.854  238.040 38.146  46.50201       48.43917 
1 1 1 6   -29 15 o 56.490  26.130  -5.7459   8.4008  -2.5440   11.216  -9.8382   12.680  71.251  31.852  66.951  31.347  4.300606       44.68999 
1 1 1 6   -29 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -29 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -28 1  o 196.772 25.296  50.330    11.739  86.122    14.976  -6.7143   18.907  258.755 24.256  86.674  39.768  172.0805       46.58195 
1 1 1 6   -28 2  o 128.582 25.052  21.779    7.4973  40.791    10.971  5.1242    10.269  176.308 26.603  81.676  33.215  94.63282       42.55550 
1 1 1 6   -28 3  o 79.284  29.483  6.8665    7.5343  6.8665    7.5343  0.0000    0.0000  79.284  29.483  ?       ?       0.000000       29.48344 
1 1 1 6   -28 4  o 68.824  25.571  4.9515    5.6650  2.4981    8.4257  6.9754    7.6529  71.087  29.615  79.987  29.720  -8.899750      41.95638 
1 1 1 6   -28 5  o 160.485 23.182  33.121    8.7218  41.750    11.821  22.810    12.922  177.992 28.467  127.658 38.632  50.33443       47.98759 
1 1 1 6   -28 6  o 86.325  33.291  7.4812    9.8153  0.0000    0.0000  7.4812    9.8153  ?       ?       86.325  33.291  0.000000       33.29132 
1 1 1 6   -28 7  o 283.462 22.000  101.474   14.938  109.843   20.657  92.299    21.628  289.700 29.967  261.660 35.123  28.03961       46.16972 
1 1 1 6   -28 8  o 276.073 21.550  96.058    14.250  101.596   19.568  89.806    20.792  278.987 29.499  258.987 34.079  20.00024       45.07308 
1 1 1 6   -28 9  o 215.184 26.642  59.883    13.545  59.883    13.545  0.0000    0.0000  215.184 26.642  ?       ?       0.000000       26.64159 
1 1 1 6   -28 10 o 344.273 16.313  146.496   13.520  144.226   18.378  149.174   19.961  337.961 22.656  342.617 24.289  -4.656921      33.21512 
1 1 1 6   -28 11 o 205.218 17.146  52.391    8.4174  54.626    11.259  49.560    12.674  207.248 22.883  195.040 27.694  12.20798       35.92475 
1 1 1 6   -28 12 o 75.562  31.245  3.1924    9.2806  0.0000    0.0000  3.1924    9.2806  ?       ?       75.562  31.245  0.000000       31.24468 
1 1 1 6   -28 13 o 275.887 17.820  94.639    11.806  104.528   17.101  85.635    16.318  286.067 25.012  257.819 26.598  28.24814       36.51138 
1 1 1 6   -28 14 o 220.454 18.503  60.720    9.7569  66.509    14.524  55.959    13.172  226.611 27.083  207.746 26.892  18.86531       38.16654 
1 1 1 6   -28 15 o 92.921  32.293  10.661    8.8628  12.957    10.956  6.3118    15.077  101.727 35.863  95.533  39.692  6.194160       53.49423 
1 1 1 6   -28 16 o 150.217 32.108  30.557    11.291  30.557    11.291  0.0000    0.0000  150.217 32.108  ?       ?       0.000000       32.10787 
1 1 1 6   -28 17 o 255.003 20.325  81.796    12.409  67.208    15.142  111.631   21.655  226.763 28.271  290.560 31.367  -63.79643      42.22709 
1 1 1 6   -28 18 o 83.454  33.860  5.3746    10.642  -4.4850   14.411  17.200    15.782  78.385  35.479  115.773 42.742  -37.38844      55.54894 
1 1 1 6   -28 19 o 120.693 35.470  20.193    11.018  23.215    16.927  17.972    14.513  128.332 44.626  116.062 41.243  12.26989       60.76590 
1 1 1 6   -28 20 o 255.353 28.020  85.415    16.991  50.668    29.219  103.168   20.885  173.529 58.686  277.950 31.688  -104.4210      66.69446 
1 1 1 6   -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -28 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -27 0  o 177.469 15.167  39.106    6.4363  55.484    9.9455  27.303    8.4426  209.686 19.884  144.427 25.125  65.25920       32.04091 
1 1 1 6   -27 1  o 215.146 20.242  58.351    10.390  83.789    15.162  35.828    14.267  255.533 24.893  159.850 37.603  95.68260       45.09551 
1 1 1 6   -27 2  o 64.778  28.359  -0.8342   8.4504  -0.8342   8.4504  0.0000    0.0000  64.778  28.359  ?       ?       0.000000       28.35925 
1 1 1 6   -27 3  o 206.372 16.669  52.902    8.2346  82.798    10.945  13.897    12.501  258.046 17.675  105.969 38.205  152.0771       42.09531 
1 1 1 6   -27 4  o 281.278 20.826  99.300    14.042  109.683   19.861  88.921    19.856  290.894 28.652  259.215 32.437  31.67877       43.27948 
1 1 1 6   -27 5  o 196.807 29.585  50.790    13.622  0.0000    0.0000  50.790    13.622  ?       ?       196.807 29.585  0.000000       29.58499 
1 1 1 6   -27 6  o 68.835  27.873  3.0968    7.1953  3.8444    9.3246  1.9965    11.313  77.325  31.574  79.601  33.802  -2.275406      46.25471 
1 1 1 6   -27 7  o 388.957 16.470  186.553   15.431  188.935   21.605  184.072   22.048  387.462 23.203  381.860 24.038  5.601776       33.40907 
1 1 1 6   -27 8  o 66.017  30.710  -8.9184   11.854  -8.9184   11.854  0.0000    0.0000  66.017  30.710  ?       ?       0.000000       30.70960 
1 1 1 6   -27 9  o 375.396 20.804  175.760   18.781  183.609   23.717  162.562   30.753  380.337 25.985  349.152 37.049  31.18549       45.25276 
1 1 1 6   -27 10 o 319.150 22.204  127.704   17.001  117.139   23.602  139.098   24.511  298.828 33.279  327.244 31.410  -28.41632      45.76078 
1 1 1 6   -27 11 o 357.694 27.866  163.544   23.874  0.0000    0.0000  163.544   23.874  ?       ?       357.694 27.866  0.000000       27.86581 
1 1 1 6   -27 12 o 309.589 18.380  118.789   13.676  117.410   18.320  120.524   20.554  304.371 25.156  306.650 28.074  -2.278656      37.69578 
1 1 1 6   -27 13 o 125.533 26.245  20.596    7.6975  22.142    10.403  18.725    11.442  128.197 33.314  118.292 36.462  9.905769       49.38963 
1 1 1 6   -27 14 o 87.107  30.972  8.8115    8.1852  2.2715    10.547  18.715    12.979  78.024  32.861  118.824 39.089  -40.80035      51.06649 
1 1 1 6   -27 15 o 114.281 34.416  17.452    10.273  17.452    10.273  0.0000    0.0000  114.281 34.416  ?       ?       0.000000       34.41611 
1 1 1 6   -27 16 o 146.865 25.350  27.938    8.6635  25.818    11.239  31.044    13.600  137.909 33.980  149.924 37.636  -12.01463      50.70598 
1 1 1 6   -27 17 o 79.215  28.918  6.8999    7.1922  5.1812    8.7021  10.604    12.776  78.506  31.033  99.532  38.084  -21.02589      49.12701 
1 1 1 6   -27 18 o 214.421 37.750  63.010    18.828  0.0000    0.0000  63.010    18.828  ?       ?       214.421 37.750  0.000000       37.74966 
1 1 1 6   -27 19 o 164.115 28.343  35.472    10.824  37.461    14.525  32.987    16.231  164.098 37.487  151.465 42.608  12.63243       56.75161 
1 1 1 6   -27 20 o 99.434  32.998  12.826    9.2426  14.298    11.643  10.318    15.198  105.621 36.993  102.300 40.825  3.320908       55.09235 
1 1 1 6   -27 21 o 157.809 35.539  34.561    13.213  34.561    13.213  0.0000    0.0000  157.809 35.539  ?       ?       0.000000       35.53923 
1 1 1 6   -27 22 o 59.844  26.683  -2.0822   7.8168  0.6142    11.149  -4.6894   10.963  75.898  32.909  67.418  30.684  8.480515       44.99475 
1 1 1 6   -27 23 o 99.677  32.519  13.189    8.9907  21.760    11.413  -0.8290   14.596  124.415 35.970  82.937  36.750  41.47831       51.42397 
1 1 1 6   -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -27 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -26 0  o 108.896 19.255  15.144    4.8770  29.464    7.6450  5.3170    6.3329  152.099 21.411  72.101  26.987  79.99808       34.44941 
1 1 1 6   -26 1  o 71.121  29.238  2.8613    8.0645  2.8613    8.0645  0.0000    0.0000  71.121  29.238  ?       ?       0.000000       29.23826 
1 1 1 6   -26 2  f 285.555 16.163  100.634   11.097  132.579   16.136  71.964    15.287  325.728 20.625  236.441 27.279  89.28702       34.19904 
1 1 1 6   -26 3  o 315.240 19.224  123.493   14.561  126.427   23.441  121.649   18.581  311.622 31.594  309.812 25.056  1.810272       40.32339 
1 1 1 6   -26 4  o 338.782 25.141  145.107   20.416  0.0000    0.0000  145.107   20.416  ?       ?       338.782 25.141  0.000000       25.14069 
1 1 1 6   -26 5  o 74.739  26.984  6.0871    6.2390  9.8509    8.9067  2.4612    8.7421  91.632  32.334  72.934  30.257  18.69775       44.28228 
1 1 1 6   -26 6  o 207.165 16.633  53.018    8.2491  55.821    12.318  50.738    11.107  209.780 24.802  200.419 23.395  9.361069       34.09486 
1 1 1 6   -26 7  o 199.329 25.486  50.546    11.984  50.546    11.984  0.0000    0.0000  199.329 25.486  ?       ?       0.000000       25.48579 
1 1 1 6   -26 8  o 629.530 33.027  510.500   50.020  471.231   70.360  550.626   71.123  580.805 50.686  634.340 46.771  -53.53485      68.96773 
1 1 1 6   -26 9  o 540.432 23.989  365.079   31.221  375.777   43.530  353.745   44.804  539.564 33.583  521.143 35.829  18.42084       49.10728 
1 1 1 6   -26 10 o 148.312 33.213  29.225    11.596  0.0000    0.0000  29.225    11.596  ?       ?       148.312 33.213  0.000000       33.21334 
1 1 1 6   -26 11 o 251.215 25.251  79.687    15.107  73.587    26.150  82.742    18.508  228.378 48.903  253.354 30.896  -24.97548      57.84558 
1 1 1 6   -26 12 o 367.253 23.262  168.535   20.519  161.197   28.459  176.481   29.613  352.577 33.849  369.216 33.589  -16.63916      47.68579 
1 1 1 6   -26 13 o 140.078 27.126  25.450    8.8419  19.299    12.338  31.945    12.678  120.997 37.953  154.558 34.815  -33.56097      51.50295 
1 1 1 6   -26 14 o 232.175 31.548  69.942    17.226  69.942    17.226  0.0000    0.0000  232.175 31.548  ?       ?       0.000000       31.54763 
1 1 1 6   -26 15 o 303.600 22.800  115.389   16.589  121.507   22.416  107.980   24.667  307.296 30.623  285.851 36.580  21.44531       47.70598 
1 1 1 6   -26 16 o 196.893 22.563  48.860    10.532  32.632    13.902  70.722    16.135  154.841 37.574  234.349 29.147  -79.50795      47.55342 
1 1 1 6   -26 17 o 236.736 31.934  73.161    17.786  0.0000    0.0000  73.161    17.786  ?       ?       236.736 31.934  0.000000       31.93365 
1 1 1 6   -26 18 o 257.733 20.243  82.882    12.495  75.907    16.420  92.476    19.258  242.726 28.566  267.113 30.404  -24.38722      41.71837 
1 1 1 6   -26 19 o 50.075  23.885  -9.8442   8.0279  -7.7816   10.149  -13.2924  13.122  61.213  28.455  65.706  31.108  -4.492798      42.15874 
1 1 1 6   -26 20 o 105.668 36.598  14.105    11.379  14.105    11.379  0.0000    0.0000  105.668 36.598  ?       ?       0.000000       36.59787 
1 1 1 6   -26 21 o 227.632 21.339  65.339    11.590  90.586    15.665  34.798    17.229  266.546 24.621  155.299 43.971  111.2470       50.39484 
1 1 1 6   -26 22 o 196.370 21.508  48.899    10.030  40.561    12.271  65.686    17.412  174.648 30.194  220.950 33.706  -46.30260      45.25271 
1 1 1 6   -26 23 o 82.182  35.267  1.9848    12.548  0.0000    0.0000  1.9848    12.548  ?       ?       82.182  35.267  0.000000       35.26665 
1 1 1 6   -26 24 f 256.009 20.916  82.934    12.815  87.366    16.430  76.050    20.475  259.201 26.635  233.798 37.546  25.40323       46.03400 
1 1 1 6   -26 25 o 105.694 32.133  15.216    8.9258  18.994    11.099  8.3001    15.017  116.642 35.904  97.283  39.936  19.35828       53.70251 
1 1 1 6   -26 26 o 68.758  30.034  -0.1114   9.4315  6.3061    11.427  -13.8293  16.706  86.111  35.031  74.102  35.088  12.00933       49.58139 
1 1 1 6   -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -26 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -25 0  o 456.458 25.033  263.049   27.480  263.049   27.480  0.0000    0.0000  456.458 25.033  ?       ?       0.000000       25.03273 
1 1 1 6   -25 1  o 294.972 20.594  108.385   14.574  151.409   20.879  67.507    20.352  346.357 25.140  223.296 39.180  123.0613       46.55226 
1 1 1 6   -25 2  f 210.315 15.628  54.475    7.8785  63.191    11.674  47.184    10.677  224.597 21.803  193.253 23.357  31.34360       31.95217 
1 1 1 6   -25 3  o 126.818 33.366  21.410    10.352  0.0000    0.0000  21.410    10.352  ?       ?       126.818 33.366  0.000000       33.36628 
1 1 1 6   -25 4  o 115.729 22.774  17.168    6.1363  26.010    8.7694  8.6850    8.5894  141.968 26.562  88.162  31.684  53.80595       41.34467 
1 1 1 6   -25 5  o 352.057 14.857  151.643   12.600  156.180   18.080  147.360   17.568  354.863 21.200  344.657 21.216  10.20633       29.99292 
1 1 1 6   -25 6  o 276.267 17.518  93.954    11.624  98.399    13.092  77.400    25.267  282.162 19.335  237.736 45.682  44.42546       49.60564 
1 1 1 6   -25 7  o 80.731  29.414  6.9273    7.4354  3.7608    9.1473  13.094    12.765  77.544  31.417  106.881 38.597  -29.33652      49.76744 
1 1 1 6   -25 8  o 293.006 21.142  106.450   14.855  106.633   20.647  106.253   21.389  289.474 29.977  288.337 31.224  1.137604       43.28466 
1 1 1 6   -25 9  o 283.297 24.466  100.402   16.569  103.674   27.774  98.594    20.646  278.519 42.661  277.658 31.347  0.8614807      52.93984 
1 1 1 6   -25 10 o 239.740 19.428  71.096    11.149  52.062    18.709  81.577    13.883  196.837 40.714  255.819 22.714  -58.98196      46.62095 
1 1 1 6   -25 11 o 203.742 17.266  51.187    8.4128  55.738    13.002  47.910    11.034  209.917 26.226  195.176 23.915  14.74049       35.49313 
1 1 1 6   -25 12 o 290.297 16.236  103.359   11.333  110.809   17.094  97.515    15.139  297.902 23.970  279.877 22.597  18.02536       32.94274 
1 1 1 6   -25 13 o 347.549 21.949  149.868   18.323  149.868   18.323  0.0000    0.0000  347.549 21.949  ?       ?       0.000000       21.94931 
1 1 1 6   -25 14 o 480.206 18.725  283.740   21.666  278.214   30.080  289.697   31.235  471.017 26.560  480.338 27.044  -9.320374      37.90492 
1 1 1 6   -25 15 o 384.431 17.166  181.488   15.891  126.287   21.037  254.854   24.252  316.024 27.857  453.159 22.236  -137.1346      35.64345 
1 1 1 6   -25 16 o 139.803 35.943  26.152    12.198  0.0000    0.0000  26.152    12.198  ?       ?       139.803 35.943  0.000000       35.94312 
1 1 1 6   -25 17 o 389.724 18.108  187.090   16.991  172.646   24.496  200.484   23.588  369.440 27.665  400.164 24.533  -30.72391      36.97652 
1 1 1 6   -25 18 o 155.617 26.216  31.134    9.4997  38.127    12.203  20.381    15.134  170.848 30.716  125.265 42.235  45.58239       52.22333 
1 1 1 6   -25 19 o 359.348 26.962  163.659   23.220  163.659   23.220  0.0000    0.0000  359.348 26.962  ?       ?       0.000000       26.96154 
1 1 1 6   -25 20 o 106.559 29.971  14.948    8.0314  13.884    10.792  16.269    12.025  105.134 35.664  112.480 37.645  -7.345734      51.85673 
1 1 1 6   -25 21 o 150.117 23.093  28.786    8.1016  33.813    11.285  23.439    11.638  160.112 30.304  131.304 35.756  28.80803       46.87007 
1 1 1 6   -25 22 o 254.269 35.107  86.358    20.977  0.0000    0.0000  86.358    20.977  ?       ?       254.269 35.107  0.000000       35.10737 
1 1 1 6   -25 23 f 473.885 26.865  287.669   30.609  255.175   45.989  313.513   41.014  424.166 45.626  484.869 35.278  -60.70258      57.67383 
1 1 1 6   -25 24 o 222.047 19.213  61.854    10.198  61.086    13.930  62.741    14.971  216.658 27.232  218.528 29.099  -1.869797      39.85361 
1 1 1 6   -25 25 o 57.186  26.416  -5.6576   8.5432  -0.6921   11.144  -12.7367  13.306  73.797  32.429  66.022  31.277  7.775581       45.05462 
1 1 1 6   -25 26 o 134.621 34.591  25.381    11.302  25.381    11.302  0.0000    0.0000  134.621 34.591  ?       ?       0.000000       34.59146 
1 1 1 6   -25 27 o 74.112  31.969  1.1671    10.413  4.7316    11.082  -25.6866  30.418  82.391  34.113  94.299  45.377  -11.90729      56.76914 
1 1 1 6   -25 28 o 172.809 24.851  39.296    10.070  33.994    12.449  49.334    17.128  155.042 34.180  183.162 39.867  -28.11945      52.51332 
1 1 1 6   -25 29 o 133.694 44.549  27.687    16.842  0.0000    0.0000  27.687    16.842  ?       ?       133.694 44.549  0.000000       44.54873 
1 1 1 6   -24 0  o 476.060 19.013  279.626   21.808  271.925   24.268  311.942   49.712  468.020 21.535  482.056 43.172  -14.03687      48.24522 
1 1 1 6   -24 1  o 321.803 20.799  128.400   16.072  129.570   22.743  127.234   22.716  318.874 29.891  315.818 30.159  3.056366       42.46258 
1 1 1 6   -24 2  o 265.116 22.340  87.560    14.166  0.0000    0.0000  87.560    14.166  ?       ?       265.116 22.340  0.000000       22.34020 
1 1 1 6   -24 3  o 453.301 25.522  256.611   27.818  267.845   39.276  245.303   39.406  455.783 35.985  434.550 37.942  21.23239       52.29259 
1 1 1 6   -24 4  o 279.039 19.909  96.190    13.324  99.398    18.801  92.953    18.885  280.555 28.138  270.696 29.367  9.859009       40.67154 
1 1 1 6   -24 5  o 169.424 15.175  35.282    6.1413  29.825    9.0408  39.957    8.3682  153.123 25.342  179.362 19.646  -26.23900      32.06533 
1 1 1 6   -24 6  o 221.946 23.188  61.479    12.242  61.479    12.242  0.0000    0.0000  221.946 23.188  ?       ?       0.000000       23.18848 
1 1 1 6   -24 7  o 319.279 17.038  124.923   13.086  117.254   17.830  133.875   19.265  306.936 24.258  327.986 24.507  -21.05075      34.48257 
1 1 1 6   -24 8  o 676.529 25.791  568.664   42.047  578.794   55.455  554.964   64.489  675.401 34.120  654.294 41.032  21.10706       53.36507 
1 1 1 6   -24 9  o 190.445 24.508  45.545    11.007  0.0000    0.0000  45.545    11.007  ?       ?       190.445 24.508  0.000000       24.50782 
1 1 1 6   -24 10 o 124.854 24.378  19.898    7.0845  15.860    9.0835  26.167    11.320  110.949 32.094  141.299 33.665  -30.34978      46.51161 
1 1 1 6   -24 11 o 96.766  28.530  11.899    7.1182  10.489    9.4339  13.762    10.846  95.438  33.308  106.437 35.755  -10.99877      48.86548 
1 1 1 6   -24 12 o 150.082 29.316  29.039    10.241  29.039    10.241  0.0000    0.0000  150.082 29.316  ?       ?       0.000000       29.31563 
1 1 1 6   -24 13 o 204.493 19.535  51.739    9.5271  60.111    11.957  37.179    15.767  219.613 22.887  166.911 39.709  52.70215       45.83200 
1 1 1 6   -24 14 o 506.008 23.825  317.381   29.023  298.996   36.720  347.987   47.377  486.416 31.438  519.625 38.029  -33.20963      49.34097 
1 1 1 6   -24 15 o 335.581 33.919  144.201   27.103  0.0000    0.0000  144.201   27.103  ?       ?       335.581 33.919  0.000000       33.91902 
1 1 1 6   -24 16 o 527.499 25.197  346.616   31.996  360.714   40.516  323.254   52.155  533.470 31.600  493.869 44.209  39.60089       54.34181 
1 1 1 6   -24 17 o 150.262 24.404  28.699    8.5496  25.782    10.270  35.284    15.431  140.331 31.129  161.812 39.784  -21.48071      50.51476 
1 1 1 6   -24 18 o 261.213 17.842  84.075    11.184  83.705    13.569  84.860    19.753  259.320 21.877  256.531 32.632  2.789124       39.28653 
1 1 1 6   -24 19 o 220.583 24.574  61.308    12.865  65.225    13.998  40.003    32.644  227.043 26.006  169.526 61.652  57.51691       66.91190 
1 1 1 6   -24 20 o 242.080 19.898  72.788    11.526  97.778    14.681  32.631    18.611  280.021 21.890  153.354 46.353  126.6669       51.26157 
1 1 1 6   -24 21 o 164.087 27.724  34.819    10.592  31.890    14.468  38.202    15.549  152.744 39.079  167.277 39.191  -14.53275      55.34570 
1 1 1 6   -24 22 o 393.720 24.754  195.324   23.410  199.942   34.702  191.467   31.713  388.131 37.501  382.183 34.750  5.948792       51.12588 
1 1 1 6   -24 23 o 93.821  31.107  11.045    8.2143  6.5467    11.027  16.653    12.313  87.772  34.858  113.248 38.096  -25.47584      51.63647 
1 1 1 6   -24 24 o 246.295 20.345  76.034    11.990  77.218    15.505  74.272    18.909  245.074 26.633  235.815 34.212  9.259476       43.35646 
1 1 1 6   -24 25 o 140.101 37.406  27.442    12.889  27.442    12.889  0.0000    0.0000  140.101 37.406  ?       ?       0.000000       37.40582 
1 1 1 6   -24 26 f 156.543 28.273  32.548    10.292  18.915    13.861  49.300    15.365  117.739 40.409  189.497 34.870  -71.75820      53.37445 
1 1 1 6   -24 27 o 111.122 33.066  16.972    9.5260  13.763    12.398  21.595    14.883  104.167 37.978  123.452 41.883  -19.28468      56.53757 
1 1 1 6   -24 28 o 205.861 40.617  61.486    19.469  0.0000    0.0000  61.486    19.469  ?       ?       205.861 40.617  0.000000       40.61697 
1 1 1 6   -24 29 o 114.675 32.436  18.466    9.3797  11.319    11.371  33.683    16.591  96.094  36.122  147.991 43.536  -51.89725      56.57050 
1 1 1 6   -24 30 o 179.921 28.039  43.689    11.782  27.013    14.746  73.136    19.595  133.238 41.447  225.399 37.314  -92.16075      55.76946 
1 1 1 6   -23 0  o 261.790 15.112  83.898    9.5105  94.254    14.001  75.026    12.959  275.730 21.195  245.540 22.097  30.19016       30.61898 
1 1 1 6   -23 1  o 163.866 28.881  34.512    11.008  0.0000    0.0000  34.512    11.008  ?       ?       163.866 28.881  0.000000       28.88076 
1 1 1 6   -23 2  o 208.952 15.918  53.573    7.9694  47.692    11.198  59.610    11.344  194.925 24.323  219.005 21.742  -24.07971      32.62439 
1 1 1 6   -23 3  o 403.349 23.559  201.424   22.842  213.099   32.288  189.728   32.318  410.151 32.883  385.615 35.099  24.53656       48.09578 
1 1 1 6   -23 4  o 269.460 15.516  88.740    10.051  83.036    14.082  94.664    14.351  258.777 22.772  276.764 21.650  -17.98706      31.42102 
1 1 1 6   -23 5  o 293.163 29.332  107.962   20.482  107.962   20.482  0.0000    0.0000  293.163 29.332  ?       ?       0.000000       29.33203 
1 1 1 6   -23 6  o 665.920 34.700  559.281   55.594  532.117   78.380  586.783   78.866  633.277 51.716  667.916 49.256  -34.63983      71.41908 
1 1 1 6   -23 7  o 584.274 22.115  419.540   31.139  388.338   47.532  443.000   41.214  554.232 35.714  596.824 28.688  -42.59155      45.80889 
1 1 1 6   -23 8  o 508.733 27.125  320.959   33.195  0.0000    0.0000  320.959   33.195  ?       ?       508.733 27.125  0.000000       27.12514 
1 1 1 6   -23 9  f 564.743 26.962  395.102   36.655  397.313   58.049  393.635   47.271  555.026 43.673  558.690 35.225  -3.664978      56.10860 
1 1 1 6   -23 10 o 514.231 24.919  326.476   30.845  330.873   48.653  323.521   39.884  508.981 39.913  507.843 32.704  1.137543       51.60059 
1 1 1 6   -23 11 o 250.317 29.325  78.759    17.386  78.759    17.386  0.0000    0.0000  250.317 29.325  ?       ?       0.000000       29.32457 
1 1 1 6   -23 12 o 305.876 19.690  114.869   14.463  134.555   21.892  99.622    19.267  328.503 27.866  282.054 28.693  46.44855       39.99728 
1 1 1 6   -23 13 o 529.742 22.010  344.983   28.088  251.631   47.976  393.670   34.647  438.969 45.950  564.228 25.501  -125.2596      52.55145 
1 1 1 6   -23 14 f 380.134 24.411  178.817   22.284  0.0000    0.0000  178.817   22.284  ?       ?       380.134 24.411  0.000000       24.41079 
1 1 1 6   -23 15 o 462.582 22.684  263.827   25.256  238.916   39.455  281.120   32.873  431.909 38.233  474.522 28.831  -42.61288      47.88475 
1 1 1 6   -23 16 o 421.431 24.896  220.281   25.218  223.959   35.153  216.382   36.196  419.553 35.025  411.239 36.847  8.313660       50.83770 
1 1 1 6   -23 17 o 414.599 25.518  213.825   25.418  228.121   35.092  198.044   36.868  423.114 34.657  390.939 39.609  32.17566       52.63023 
1 1 1 6   -23 18 o 223.952 31.631  64.274    16.626  64.274    16.626  0.0000    0.0000  223.952 31.631  ?       ?       0.000000       31.63106 
1 1 1 6   -23 19 o 343.566 18.322  145.141   15.142  175.949   18.487  82.350    26.393  377.581 20.356  246.125 46.111  131.4553       50.40416 
1 1 1 6   -23 20 o 76.806  30.326  4.5689    8.3015  -1.9066   10.494  15.400    13.572  71.438  31.428  113.268 39.917  -41.82969      50.80485 
1 1 1 6   -23 21 o 298.521 27.136  112.643   19.343  0.0000    0.0000  112.643   19.343  ?       ?       298.521 27.136  0.000000       27.13558 
1 1 1 6   -23 22 o 262.591 19.990  85.619    12.578  82.684    15.931  90.475    20.493  255.508 26.197  263.991 32.864  -8.483536      42.02730 
1 1 1 6   -23 23 o 266.503 18.540  87.984    11.854  94.457    14.583  75.375    20.352  274.696 22.178  237.996 36.590  36.70061       42.78674 
1 1 1 6   -23 24 f 400.166 36.989  212.795   35.331  212.795   35.331  0.0000    0.0000  400.166 36.989  ?       ?       0.000000       36.98907 
1 1 1 6   -23 25 o 123.749 32.802  20.693    9.9567  26.782    13.302  12.936    15.014  138.970 38.382  107.889 41.285  31.08060       56.37096 
1 1 1 6   -23 26 o 111.944 31.831  16.904    9.0093  4.2027    11.741  35.091    14.050  84.288  35.024  158.779 37.291  -74.49142      51.15929 
1 1 1 6   -23 27 o 167.660 43.549  41.295    17.783  0.0000    0.0000  41.295    17.783  ?       ?       167.660 43.549  0.000000       43.54914 
1 1 1 6   -23 28 o 77.194  29.987  5.7611    8.0065  -5.1417   9.5215  32.081    14.794  61.519  28.225  148.407 40.272  -86.88750      49.17776 
1 1 1 6   -23 29 o 125.481 30.358  21.663    9.0957  12.171    10.864  43.913    16.633  98.077  35.581  173.004 40.536  -74.92767      53.93694 
1 1 1 6   -23 30 o 286.040 31.931  111.930   21.675  111.930   21.675  0.0000    0.0000  286.040 31.931  ?       ?       0.000000       31.93144 
1 1 1 6   -23 31 o 177.928 23.846  41.607    9.9858  35.014    12.242  54.715    17.261  157.140 33.306  193.139 38.372  -35.99937      50.80985 
1 1 1 6   -22 0  o 392.551 26.342  191.869   24.821  0.0000    0.0000  191.869   24.821  ?       ?       392.551 26.342  0.000000       26.34245 
1 1 1 6   -22 1  o 692.331 42.404  618.274   70.536  603.648   122.307 625.562   86.340  632.409 82.039  684.767 52.630  -52.35718      97.46933 
1 1 1 6   -22 2  o 620.409 25.901  475.977   38.710  463.523   54.667  488.500   54.821  604.288 37.659  621.150 36.721  -16.86182      52.59850 
1 1 1 6   -22 3  o 520.948 27.937  336.669   35.008  318.234   49.419  355.238   49.600  498.491 41.438  528.425 39.158  -29.93405      57.01214 
1 1 1 6   -22 4  f 285.543 22.184  100.467   15.173  100.467   15.173  0.0000    0.0000  285.543 22.184  ?       ?       0.000000       22.18419 
1 1 1 6   -22 5  f 331.678 21.297  135.088   16.964  132.314   23.756  137.974   24.232  325.331 30.606  332.292 30.547  -6.961304      43.24128 
1 1 1 6   -22 6  o 447.289 24.990  246.507   26.879  231.590   37.783  261.792   38.247  428.416 36.889  456.647 34.958  -28.23117      50.82144 
1 1 1 6   -22 7  o 271.401 21.738  90.632    14.125  0.0000    0.0000  90.632    14.125  ?       ?       271.401 21.738  0.000000       21.73841 
1 1 1 6   -22 8  o 204.702 20.293  51.634    9.8968  52.538    13.779  50.671    14.224  204.482 28.701  200.290 30.367  4.192276       41.78376 
1 1 1 6   -22 9  o 239.675 20.332  70.605    11.654  68.880    16.145  72.480    16.839  234.518 29.142  240.511 29.625  -5.993439      41.55624 
1 1 1 6   -22 10 o 359.157 31.719  161.096   27.221  161.096   27.221  0.0000    0.0000  359.157 31.719  ?       ?       0.000000       31.71877 
1 1 1 6   -22 11 o 234.437 16.959  67.208    9.5339  60.398    13.695  73.612    13.280  220.138 26.287  244.196 22.790  -24.05809      34.79066 
1 1 1 6   -22 12 o 111.434 23.619  15.781    6.1564  9.8699    7.9649  24.553    9.7032  91.629  30.638  138.366 29.920  -46.73740      42.82391 
1 1 1 6   -22 13 o 355.234 26.548  156.210   22.604  0.0000    0.0000  156.210   22.604  ?       ?       355.234 26.548  0.000000       26.54823 
1 1 1 6   -22 14 o 439.677 23.561  237.834   24.918  248.406   38.806  230.417   32.504  443.617 36.558  429.555 31.563  14.06226       48.29823 
1 1 1 6   -22 15 o 390.577 17.836  186.329   16.774  175.781   21.601  202.352   26.622  377.600 23.816  403.887 27.466  -26.28702      36.35385 
1 1 1 6   -22 16 o 395.893 19.837  192.068   18.900  186.199   26.031  198.610   27.485  386.902 28.059  399.382 28.696  -12.47995      40.13484 
1 1 1 6   -22 17 f 333.602 24.271  137.744   19.414  137.744   19.414  0.0000    0.0000  333.602 24.271  ?       ?       0.000000       24.27150 
1 1 1 6   -22 18 f 428.056 24.941  226.974   25.663  329.598   41.344  162.654   32.731  510.952 33.704  355.600 38.752  155.3522       51.35880 
1 1 1 6   -22 19 o 485.487 24.307  291.915   28.399  288.457   44.495  294.292   36.890  473.095 39.312  483.155 31.802  -10.05997      50.56503 
1 1 1 6   -22 20 o 229.346 37.259  68.726    19.923  0.0000    0.0000  68.726    19.923  ?       ?       229.346 37.259  0.000000       37.25893 
1 1 1 6   -22 21 o 235.228 19.464  68.440    10.955  62.453    13.134  82.120    19.856  222.945 24.823  252.345 33.412  -29.39966      41.62373 
1 1 1 6   -22 22 o 92.352  29.707  10.606    7.5187  -1.4414   9.8588  27.354    11.624  69.885  30.612  143.590 34.051  -73.70547      45.78820 
1 1 1 6   -22 23 o 369.066 34.735  176.793   30.585  176.793   30.585  0.0000    0.0000  369.066 34.735  ?       ?       0.000000       34.73455 
1 1 1 6   -22 24 o 261.007 22.345  85.317    13.945  87.972    19.574  82.580    19.872  260.425 31.791  251.225 33.605  9.200211       46.25969 
1 1 1 6   -22 25 o 149.012 25.819  28.705    8.9519  28.848    12.129  28.534    13.267  146.018 34.885  144.288 37.683  1.730057       51.35136 
1 1 1 6   -22 26 o 231.058 37.996  72.676    20.459  0.0000    0.0000  72.676    20.459  ?       ?       231.058 37.996  0.000000       37.99610 
1 1 1 6   -22 27 o 210.162 21.198  55.822    10.609  58.676    12.713  49.276    19.253  213.638 25.127  184.624 43.850  29.01456       50.53883 
1 1 1 6   -22 28 o 265.607 20.195  88.880    12.853  91.194    15.622  84.033    22.610  266.442 24.563  244.537 39.655  21.90462       46.64574 
1 1 1 6   -22 29 o 53.863  25.352  -7.8508   8.4850  -4.0237   10.416  -15.4020  14.630  66.180  30.038  67.307  32.143  -1.127304      43.99316 
1 1 1 6   -22 30 o 80.719  33.258  4.7707    10.465  3.7375    11.234  11.552    28.779  80.687  33.944  118.777 52.158  -38.09002      62.23012 
1 1 1 6   -22 31 o 205.209 20.786  54.072    10.156  55.342    14.018  52.669    14.734  201.703 29.674  194.596 32.507  7.107071       44.01402 
1 1 1 6   -22 32 o 156.771 45.339  39.441    18.130  0.0000    0.0000  39.441    18.130  ?       ?       156.771 45.339  0.000000       45.33942 
1 1 1 6   -21 0  o 571.601 34.486  410.296   47.368  0.0000    0.0000  410.296   47.368  ?       ?       571.601 34.486  0.000000       34.48580 
1 1 1 6   -21 1  o 421.301 23.550  218.350   23.858  225.411   33.832  211.365   33.649  424.173 33.305  410.221 34.290  13.95197       47.80154 
1 1 1 6   -21 2  o 484.198 20.734  286.840   24.181  283.343   34.229  290.323   34.165  477.845 29.819  483.906 29.383  -6.060608      41.86336 
1 1 1 6   -21 3  o 227.075 26.089  64.121    14.043  64.121    14.043  0.0000    0.0000  227.075 26.089  ?       ?       0.000000       26.08913 
1 1 1 6   -21 4  o 321.805 15.623  126.048   12.101  127.379   17.068  124.703   17.160  322.189 22.076  318.685 22.447  3.504547       31.48377 
1 1 1 6   -21 5  o 159.455 19.245  31.395    7.2588  38.407    10.190  24.171    10.343  175.469 24.740  137.229 31.836  38.24026       40.31844 
1 1 1 6   -21 6  o 211.922 26.995  55.948    13.498  0.0000    0.0000  55.948    13.498  ?       ?       211.922 26.995  0.000000       26.99502 
1 1 1 6   -21 7  o 254.885 16.129  79.183    9.8744  87.094    12.758  67.361    15.595  266.711 19.958  232.545 28.363  34.16611       34.68125 
1 1 1 6   -21 8  f 407.871 19.874  203.008   19.511  204.893   24.829  199.963   31.546  408.406 25.306  401.070 32.868  7.335999       41.48130 
1 1 1 6   -21 9  o 212.537 22.844  55.754    11.538  55.754    11.538  0.0000    0.0000  212.537 22.844  ?       ?       0.000000       22.84355 
1 1 1 6   -21 10 o 176.474 19.521  38.355    8.1783  36.499    9.2817  44.795    17.294  171.428 23.007  186.182 39.688  -14.75342      45.87473 
1 1 1 6   -21 11 o 121.825 24.124  18.762    6.8442  18.024    9.2865  19.640    10.126  118.817 31.763  123.914 33.187  -5.097191      45.93717 
1 1 1 6   -21 12 o 396.757 22.741  192.848   21.691  178.410   41.937  198.122   25.345  372.422 47.740  401.177 26.313  -28.75494      54.51105 
1 1 1 6   -21 13 f 353.807 33.628  156.382   28.379  0.0000    0.0000  156.382   28.379  ?       ?       353.807 33.628  0.000000       33.62801 
1 1 1 6   -21 14 o 71.821  29.055  2.8409    7.8100  1.6654    10.117  4.5744    12.286  77.436  32.370  89.750  36.393  -12.31387      48.70611 
1 1 1 6   -21 15 o 244.023 19.349  73.017    11.306  70.141    14.228  77.945    18.622  237.854 25.159  249.056 31.687  -11.20195      40.46019 
1 1 1 6   -21 16 o 306.141 24.742  115.742   18.131  115.742   18.131  0.0000    0.0000  306.141 24.742  ?       ?       0.000000       24.74175 
1 1 1 6   -21 17 o 315.428 19.755  121.935   14.969  138.699   22.419  108.450   20.107  334.040 28.059  294.938 28.596  39.10165       40.06287 
1 1 1 6   -21 18 o 466.673 20.958  267.031   23.552  252.177   32.457  283.552   34.229  449.805 30.061  477.169 29.862  -27.36462      42.37233 
1 1 1 6   -21 19 o 381.609 35.915  184.871   32.700  0.0000    0.0000  184.871   32.700  ?       ?       381.609 35.915  0.000000       35.91523 
1 1 1 6   -21 20 o 271.542 17.020  90.306    11.101  72.344    14.186  118.684   17.831  240.902 24.743  309.372 24.062  -68.46951      34.51410 
1 1 1 6   -21 21 o 164.514 22.322  33.906    8.6372  39.575    11.788  27.333    12.692  176.064 28.721  143.886 36.490  32.17760       46.43707 
1 1 1 6   -21 22 o 123.137 31.258  19.834    9.3071  22.654    11.201  13.545    16.727  131.056 34.815  114.627 43.646  16.42871       55.83108 
1 1 1 6   -21 23 o 458.152 26.214  263.024   28.874  263.055   35.378  262.962   49.967  453.760 32.510  440.098 47.794  13.66141       57.80317 
1 1 1 6   -21 24 o 228.264 21.117  64.966    11.505  78.432    17.470  54.652    15.289  247.302 29.864  205.012 31.930  42.28978       43.72001 
1 1 1 6   -21 25 o 275.974 22.499  95.356    14.861  95.552    19.560  95.089    22.855  272.417 30.250  268.258 36.213  4.158569       47.18542 
1 1 1 6   -21 26 f 120.004 34.649  19.331    10.596  34.494    16.886  9.4815    13.609  156.515 43.251  99.406  38.957  57.10912       58.20852 
1 1 1 6   -21 27 o 133.732 30.440  23.917    9.6066  24.568    12.954  23.122    14.320  133.264 38.259  129.451 40.927  3.812561       56.02465 
1 1 1 6   -21 28 o 180.926 24.066  42.090    10.251  34.207    13.089  54.596    16.487  157.521 35.295  200.014 35.441  -42.49294      50.01791 
1 1 1 6   -21 29 o 201.479 33.620  55.359    15.778  55.359    15.778  0.0000    0.0000  201.479 33.620  ?       ?       0.000000       33.62011 
1 1 1 6   -21 30 o 110.449 29.254  16.650    7.9231  19.537    9.5471  10.263    14.201  118.557 32.426  98.938  39.470  19.61890       51.08216 
1 1 1 6   -21 31 o 135.985 29.708  25.396    9.4796  24.910    12.339  26.097    14.809  130.904 37.262  132.060 41.602  -1.155914      55.85011 
1 1 1 6   -21 32 o 76.729  32.177  3.6777    10.045  16.597    19.994  -0.6847   11.618  113.683 46.305  73.687  32.712  39.99593       56.69384 
1 1 1 6   -21 33 o 95.068  33.126  12.172    9.3294  1.1039    12.031  28.868    14.776  77.195  33.816  136.538 41.309  -59.34212      53.38457 
1 1 1 6   -20 0  o 224.983 17.460  61.929    9.4095  59.899    13.448  63.876    13.170  219.486 25.875  227.099 24.404  -7.613678      35.56832 
1 1 1 6   -20 1  o 272.163 18.453  90.524    12.053  100.735   17.291  80.871    16.811  285.690 25.332  255.149 27.737  30.54172       37.56420 
1 1 1 6   -20 2  o 359.347 24.716  158.642   21.312  158.642   21.312  0.0000    0.0000  359.347 24.716  ?       ?       0.000000       24.71581 
1 1 1 6   -20 3  o 770.814 38.950  740.964   72.248  758.733   102.181 723.199   102.168 767.559 55.517  748.032 57.003  19.52679       79.57036 
1 1 1 6   -20 4  o 535.222 21.691  349.480   27.970  365.436   39.614  333.620   39.496  544.645 30.246  519.833 31.620  24.81165       43.75684 
1 1 1 6   -20 5  o 425.325 33.977  224.347   34.599  0.0000    0.0000  224.347   34.599  ?       ?       425.325 33.977  0.000000       33.97671 
1 1 1 6   -20 6  o 400.384 17.426  194.927   16.804  174.812   23.478  216.057   24.063  377.422 25.924  420.280 23.813  -42.85803      35.20087 
1 1 1 6   -20 7  o 79.670  23.300  7.8744    4.7640  10.672    6.1967  3.8310    7.4494  92.365  26.443  73.216  28.783  19.14884       39.08612 
1 1 1 6   -20 8  o 360.534 20.880  158.618   18.097  152.426   20.760  178.213   36.931  352.674 24.535  376.619 41.294  -23.94504      48.03281 
1 1 1 6   -20 9  o 429.036 26.404  225.717   27.216  225.717   27.216  0.0000    0.0000  429.036 26.404  ?       ?       0.000000       26.40378 
1 1 1 6   -20 10 f 158.654 17.570  30.917    6.6173  17.607    8.2226  55.383    11.148  117.607 29.116  212.173 22.086  -94.56590      36.54533 
1 1 1 6   -20 11 o 126.504 21.551  20.009    6.3463  15.882    8.2098  26.137    10.004  111.868 29.846  143.435 29.861  -31.56693      42.21952 
1 1 1 6   -20 12 o 489.076 38.332  298.188   44.899  0.0000    0.0000  298.188   44.899  ?       ?       489.076 38.332  0.000000       38.33203 
1 1 1 6   -20 13 o 357.452 17.607  155.516   15.148  155.945   20.892  155.039   21.996  356.602 24.414  355.230 25.824  1.371826       35.53773 
1 1 1 6   -20 14 o 281.300 15.924  96.306    10.770  81.995    18.116  104.129   13.395  256.736 29.780  292.031 19.104  -35.29517      35.38070 
1 1 1 6   -20 15 o 230.102 30.158  66.185    16.351  66.185    16.351  0.0000    0.0000  230.102 30.158  ?       ?       0.000000       30.15838 
1 1 1 6   -20 16 o 143.632 21.288  25.686    7.1588  35.715    11.271  18.905    9.2685  168.201 28.791  121.528 31.375  46.67349       42.58301 
1 1 1 6   -20 17 o 488.067 19.804  290.790   23.287  306.587   35.113  278.388   31.114  497.899 29.341  475.166 27.236  22.73306       40.03393 
1 1 1 6   -20 18 o 363.452 23.799  162.546   20.768  0.0000    0.0000  162.546   20.768  ?       ?       363.452 23.799  0.000000       23.79900 
1 1 1 6   -20 19 o 351.293 22.923  151.884   19.335  153.854   26.337  149.583   28.474  350.651 31.444  344.396 34.720  6.254883       46.84226 
1 1 1 6   -20 20 o 551.602 26.341  376.283   34.977  348.773   44.122  422.807   57.379  526.261 34.925  574.745 41.634  -48.48419      54.34320 
1 1 1 6   -20 21 o 299.760 17.467  110.002   12.586  106.284   15.444  117.355   21.718  293.444 21.959  305.700 29.805  -12.25598      37.02092 
1 1 1 6   -20 22 o 134.050 37.624  23.600    12.671  23.600    12.671  0.0000    0.0000  134.050 37.624  ?       ?       0.000000       37.62395 
1 1 1 6   -20 23 o 137.553 30.244  24.627    9.7694  32.537    12.987  14.316    14.828  157.073 35.128  113.198 41.491  43.87444       54.36419 
1 1 1 6   -20 24 o 97.823  30.760  12.077    8.0991  18.760    10.031  -0.4408   13.728  119.463 33.456  83.977  36.464  35.48656       49.48677 
1 1 1 6   -20 25 o 246.814 25.989  77.067    15.254  0.0000    0.0000  77.067    15.254  ?       ?       246.814 25.989  0.000000       25.98889 
1 1 1 6   -20 26 o 359.660 23.154  161.967   19.998  162.728   28.841  161.263   27.753  353.156 34.257  352.492 32.996  0.6647339      47.56314 
1 1 1 6   -20 27 o 144.880 27.255  27.397    9.1834  41.652    11.605  3.5109    15.021  179.241 27.710  92.069  39.017  87.17205       47.85611 
1 1 1 6   -20 28 o 105.874 34.476  14.685    10.108  14.685    10.108  0.0000    0.0000  105.874 34.476  ?       ?       0.000000       34.47628 
1 1 1 6   -20 29 o 145.884 23.639  27.556    8.0411  27.177    9.7522  28.362    14.212  142.450 29.334  140.977 39.943  1.472931       49.55787 
1 1 1 6   -20 30 o 96.848  31.540  12.407    8.4593  22.503    10.958  -2.4814   13.308  126.622 34.784  77.217  34.595  49.40468       49.05795 
1 1 1 6   -20 31 o 176.027 33.622  43.086    13.768  0.0000    0.0000  43.086    13.768  ?       ?       176.027 33.622  0.000000       33.62201 
1 1 1 6   -20 32 o 162.075 25.554  34.927    9.6681  33.133    11.556  39.111    17.650  153.837 32.152  158.066 44.419  -4.229324      54.83459 
1 1 1 6   -20 33 o 134.069 28.232  24.752    8.8488  21.676    11.935  28.508    13.187  120.972 37.230  137.707 38.284  -16.73504      53.40205 
1 1 1 6   -19 0  o 791.139 31.874  771.738   60.754  805.781   86.032  737.872   85.808  800.407 44.699  764.420 46.719  35.98627       64.65802 
1 1 1 6   -19 1  o 437.735 26.562  235.084   27.938  235.084   27.938  0.0000    0.0000  437.735 26.562  ?       ?       0.000000       26.56182 
1 1 1 6   -19 2  o 429.436 23.599  225.390   24.373  240.579   34.594  210.420   34.344  441.265 32.706  411.868 34.866  29.39716       47.80518 
1 1 1 6   -19 3  o 440.303 24.076  236.923   25.495  238.276   36.025  235.565   36.087  438.832 34.275  436.230 34.547  2.602264       48.66505 
1 1 1 6   -19 4  o 523.941 29.742  337.036   37.466  0.0000    0.0000  337.036   37.466  ?       ?       523.941 29.742  0.000000       29.74152 
1 1 1 6   -19 5  o 220.730 17.824  59.479    9.4178  50.970    13.209  68.277    13.431  202.475 27.752  235.609 23.945  -33.13388      36.65414 
1 1 1 6   -19 6  o 603.160 20.940  442.587   30.446  425.013   42.948  460.341   43.168  588.539 30.329  612.911 29.257  -24.37177      42.14076 
1 1 1 6   -19 7  o 247.964 16.336  74.837    9.7252  85.380    15.523  68.025    12.477  263.632 24.676  235.500 22.208  28.13210       33.19808 
1 1 1 6   -19 8  o 569.984 42.454  404.747   58.001  404.747   58.001  0.0000    0.0000  569.984 42.454  ?       ?       0.000000       42.45448 
1 1 1 6   -19 9  o 334.460 15.763  135.832   12.692  118.024   17.694  154.708   18.217  310.489 23.786  356.170 21.282  -45.68143      31.91679 
1 1 1 6   -19 10 o 597.215 28.235  436.669   40.595  409.610   46.632  521.359   82.498  576.670 33.640  641.351 53.775  -64.68176      63.43043 
1 1 1 6   -19 11 o 140.963 27.521  25.078    9.0296  0.0000    0.0000  25.078    9.0296  ?       ?       140.963 27.521  0.000000       27.52079 
1 1 1 6   -19 12 o 488.989 23.473  291.797   27.630  304.342   44.189  283.744   35.405  495.425 37.217  480.333 30.692  15.09192       48.23988 
1 1 1 6   -19 13 o 444.111 18.034  239.735   19.296  235.056   25.354  246.176   29.747  438.576 24.037  447.992 27.638  -9.416565      36.62868 
1 1 1 6   -19 14 o 172.088 20.834  36.525    8.4799  36.525    8.4799  0.0000    0.0000  172.088 20.834  ?       ?       0.000000       20.83447 
1 1 1 6   -19 15 o 340.741 17.221  141.248   14.120  160.357   19.712  121.111   20.236  362.128 22.661  313.601 26.990  48.52692       35.24208 
1 1 1 6   -19 16 o 462.021 22.798  260.841   25.351  258.086   32.280  265.276   40.953  457.747 29.364  461.410 37.075  -3.662903      47.29535 
1 1 1 6   -19 17 o 127.234 34.236  20.695    10.746  0.0000    0.0000  20.695    10.746  ?       ?       127.234 34.236  0.000000       34.23612 
1 1 1 6   -19 18 o 625.796 27.768  481.890   41.849  461.219   65.282  496.309   54.526  602.875 45.181  631.104 35.935  -28.22919      57.72938 
1 1 1 6   -19 19 o 600.469 25.808  443.320   37.327  422.523   52.387  464.766   53.198  580.297 37.595  609.478 36.319  -29.18085      52.27300 
1 1 1 6   -19 20 o 560.516 23.759  385.927   32.078  381.443   44.780  390.655   45.976  552.429 33.737  558.794 34.244  -6.365112      48.07095 
1 1 1 6   -19 21 o 73.480  32.267  -2.2389   11.014  -2.2389   11.014  0.0000    0.0000  73.480  32.267  ?       ?       0.000000       32.26659 
1 1 1 6   -19 22 o 179.430 24.983  40.415    10.529  47.765    13.876  30.438    16.167  193.623 30.708  151.707 42.469  41.91568       52.40788 
1 1 1 6   -19 23 o 216.378 19.189  57.766    9.9203  59.522    11.817  53.577    18.256  218.740 22.707  201.840 38.875  16.89973       45.02120 
1 1 1 6   -19 24 o 193.225 27.391  47.415    12.420  0.0000    0.0000  47.415    12.420  ?       ?       193.225 27.391  0.000000       27.39141 
1 1 1 6   -19 25 f 175.178 25.155  38.946    10.334  21.912    14.089  58.778    15.202  128.966 40.573  213.843 30.294  -84.87657      50.63500 
1 1 1 6   -19 26 o 73.500  28.984  4.2503    7.5741  -2.8662   10.330  12.526    11.139  69.094  30.749  102.575 36.162  -33.48093      47.46796 
1 1 1 6   -19 27 o 101.346 33.292  13.020    9.4156  13.020    9.4156  0.0000    0.0000  101.346 33.292  ?       ?       0.000000       33.29154 
1 1 1 6   -19 28 o 94.037  30.337  11.276    7.8369  10.891    10.055  11.873    12.508  95.855  34.301  102.051 37.981  -6.195694      51.17715 
1 1 1 6   -19 29 o 56.589  25.669  -3.5913   7.5921  -1.7753   9.9146  -6.1659   11.805  68.490  30.321  68.715  31.489  -0.2252426     43.71466 
1 1 1 6   -19 30 o 236.006 27.931  73.016    15.606  0.0000    0.0000  73.016    15.606  ?       ?       236.006 27.931  0.000000       27.93053 
1 1 1 6   -19 31 o 210.428 24.788  57.623    12.351  67.524    16.294  44.247    18.938  223.687 31.004  170.178 45.297  53.50844       54.89192 
1 1 1 6   -19 32 o 80.613  30.745  7.0516    8.3088  10.356    11.566  3.5278    11.944  94.245  36.192  81.775  34.729  12.47012       50.15933 
1 1 1 6   -19 33 o 123.134 33.875  21.884    10.385  21.884    10.385  0.0000    0.0000  123.134 33.875  ?       ?       0.000000       33.87546 
1 1 1 6   -19 34 f 74.667  30.011  5.0155    8.2730  2.3019    9.9210  11.210    14.989  73.439  31.434  99.043  40.184  -25.60415      51.01809 
1 1 1 6   -18 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -18 7  o 507.336 38.190  318.392   46.433  318.392   46.433  0.0000    0.0000  507.336 38.190  ?       ?       0.000000       38.19035 
1 1 1 6   -18 8  o 599.133 30.648  439.816   44.184  429.259   62.342  450.472   62.629  587.179 44.304  601.956 43.387  -14.77673      62.01009 
1 1 1 6   -18 9  o 405.232 15.474  199.146   15.111  157.537   20.977  244.022   21.786  359.033 24.345  447.946 20.197  -88.91339      31.63236 
1 1 1 6   -18 10 o 212.823 21.659  55.578    10.973  0.0000    0.0000  55.578    10.973  ?       ?       212.823 21.659  0.000000       21.65855 
1 1 1 6   -18 11 o 568.043 25.833  393.864   35.334  396.861   56.530  391.943   45.266  565.233 41.720  564.577 33.359  0.6561890      53.41655 
1 1 1 6   -18 12 o 621.105 21.614  469.290   32.361  500.849   45.755  437.703   45.776  639.509 29.716  597.096 31.870  42.41339       43.57511 
1 1 1 6   -18 13 o 676.019 39.337  565.809   63.923  565.809   63.923  0.0000    0.0000  676.019 39.337  ?       ?       0.000000       39.33699 
1 1 1 6   -18 14 o 172.339 33.163  37.623    13.297  29.294    17.852  48.005    19.930  152.232 45.257  192.994 43.783  -40.76282      62.96940 
1 1 1 6   -18 15 o 421.027 17.618  215.399   17.868  216.756   24.495  213.855   26.122  421.132 24.195  417.892 26.021  3.239136       35.53126 
1 1 1 6   -18 16 o 310.110 23.534  117.814   17.488  117.515   29.392  117.978   21.759  305.297 40.905  309.040 29.522  -3.743195      50.44570 
1 1 1 6   -18 17 o 615.643 47.084  478.055   69.450  0.0000    0.0000  478.055   69.450  ?       ?       615.643 47.084  0.000000       47.08394 
1 1 1 6   -18 18 f 444.051 22.155  240.870   23.676  236.960   37.071  243.564   30.770  436.416 35.491  444.731 28.813  -8.314392      45.71420 
1 1 1 6   -18 19 o 40.422  19.445  -8.3437   5.5765  -2.5757   7.5833  -15.1356  8.2289  59.582  26.441  46.210  22.552  13.37193       34.75187 
1 1 1 6   -18 20 o 57.358  26.216  -5.3002   8.1114  -5.3002   8.1114  0.0000    0.0000  57.358  26.216  ?       ?       0.000000       26.21605 
1 1 1 6   -18 21 o 110.990 27.056  15.763    7.1831  26.493    9.9313  3.9911    10.402  143.926 29.571  82.888  33.531  61.03776       44.70818 
1 1 1 6   -18 22 o 191.366 17.178  44.962    7.8519  48.398    11.662  42.111    10.620  196.810 25.115  183.515 24.588  13.29573       35.14707 
1 1 1 6   -18 23 o 219.348 32.566  61.388    16.723  0.0000    0.0000  61.388    16.723  ?       ?       219.348 32.566  0.000000       32.56622 
1 1 1 6   -18 24 o 197.049 22.286  48.376    10.416  59.686    13.244  30.033    16.866  218.117 25.639  150.071 43.826  68.04515       50.77441 
1 1 1 6   -18 25 o 266.204 17.620  87.144    11.260  83.504    15.239  91.522    16.712  258.267 24.742  270.011 25.956  -11.74329      35.85880 
1 1 1 6   -18 26 o 80.109  33.180  3.0724    10.489  3.0724    10.489  0.0000    0.0000  80.109  33.180  ?       ?       0.000000       33.17968 
1 1 1 6   -18 27 o 158.718 24.025  32.093    8.9182  34.959    11.174  27.063    14.803  163.856 29.322  140.704 41.050  23.15149       50.44668 
1 1 1 6   -18 28 o 166.878 22.210  35.291    8.7261  29.099    10.503  49.087    15.679  148.324 30.355  191.334 35.240  -43.00980      46.51115 
1 1 1 6   -18 29 o 201.975 34.668  54.945    16.296  0.0000    0.0000  54.945    16.296  ?       ?       201.975 34.668  0.000000       34.66800 
1 1 1 6   -18 30 o 256.568 22.823  83.742    13.989  78.962    18.168  90.703    21.925  243.538 31.649  257.685 36.243  -14.14668      48.11624 
1 1 1 6   -18 31 o 262.216 18.321  86.262    11.525  69.479    15.484  107.111   17.258  229.051 28.624  287.736 25.095  -58.68489      38.06700 
1 1 1 6   -18 32 o 50.740  24.883  -18.3811  10.387  -18.3811  10.387  0.0000    0.0000  50.740  24.883  ?       ?       0.000000       24.88288 
1 1 1 6   -18 33 o 84.647  31.858  8.3735    8.8508  4.2807    11.364  14.685    14.112  81.169  34.143  105.520 40.110  -24.35011      52.67423 
1 1 1 6   -18 34 o 146.432 27.279  29.261    9.2888  31.368    12.792  26.911    13.510  145.484 36.490  132.751 39.347  12.73277       53.66243 
1 1 1 6   -17 0  o 220.211 17.139  59.125    9.0403  63.574    12.898  54.829    12.675  227.383 23.851  210.699 25.431  16.68369       34.86485 
1 1 1 6   -17 1  o 996.552 49.345  1240.32   118.351 1229.14   167.375 1251.50   167.372 974.270 71.661  983.784 70.946  -9.513672      100.8396 
1 1 1 6   -17 2  o 589.484 25.401  423.723   36.065  416.854   56.437  428.464   46.888  580.193 40.546  590.748 33.007  -10.55542      52.28247 
1 1 1 6   -17 3  o 716.803 34.827  631.091   60.088  0.0000    0.0000  631.091   60.088  ?       ?       716.803 34.827  0.000000       34.82659 
1 1 1 6   -17 4  o 828.949 41.141  848.728   82.078  867.078   116.070 830.374   116.081 828.486 58.405  809.822 59.795  18.66333       83.58565 
1 1 1 6   -17 5  o 354.894 15.985  152.814   13.660  155.393   16.441  147.065   24.547  357.494 19.119  345.971 29.676  11.52335       35.30130 
1 1 1 6   -17 6  o 248.552 25.305  75.904    14.973  75.904    14.973  0.0000    0.0000  248.552 25.305  ?       ?       0.000000       25.30497 
1 1 1 6   -17 7  o 371.928 21.170  168.410   18.931  169.570   26.616  167.222   26.930  371.654 29.916  368.932 30.508  2.721588       42.72845 
1 1 1 6   -17 8  o 486.387 19.346  287.298   22.672  220.209   31.703  357.523   32.435  423.537 31.224  541.661 24.870  -118.1240      39.91800 
1 1 1 6   -17 9  o 701.297 75.064  639.726   125.116 0.0000    0.0000  639.726   125.116 ?       ?       701.297 75.064  0.000000       75.06396 
1 1 1 6   -17 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -17 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -17 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -17 13 o 404.827 24.966  200.203   24.282  200.203   24.282  0.0000    0.0000  404.827 24.966  ?       ?       0.000000       24.96617 
1 1 1 6   -17 14 o 677.831 34.077  564.838   55.586  699.108   78.426  429.293   78.797  750.147 43.491  581.134 56.891  169.0126       71.61054 
1 1 1 6   -17 15 o 734.812 28.647  660.428   50.722  602.552   71.440  719.260   72.027  696.248 42.706  762.575 39.255  -66.32654      58.00698 
1 1 1 6   -17 16 o 627.407 31.422  483.410   47.444  0.0000    0.0000  483.410   47.444  ?       ?       627.407 31.422  0.000000       31.42188 
1 1 1 6   -17 17 o 573.003 23.667  400.569   32.669  405.835   46.069  395.243   46.334  573.782 33.402  565.985 34.067  7.796997       47.70941 
1 1 1 6   -17 18 o 154.027 17.991  29.183    6.5643  25.245    11.079  31.314    8.1486  140.533 33.188  158.965 21.807  -18.43246      39.71145 
1 1 1 6   -17 19 o 312.082 22.965  119.362   17.182  119.362   17.182  0.0000    0.0000  312.082 22.965  ?       ?       0.000000       22.96492 
1 1 1 6   -17 20 o 383.765 20.547  179.865   18.968  160.774   28.563  194.927   25.369  359.328 33.304  398.044 26.551  -38.71591      42.59256 
1 1 1 6   -17 21 o 77.095  27.807  6.1595    6.6230  -1.5892   9.4299  13.702    9.3040  68.951  30.077  105.414 32.943  -36.46294      44.60761 
1 1 1 6   -17 22 o 70.619  29.543  1.3211    8.4374  0.0000    0.0000  1.3211    8.4374  ?       ?       70.619  29.543  0.000000       29.54348 
1 1 1 6   -17 23 o 390.773 20.992  187.444   19.732  205.079   31.559  176.126   25.282  404.177 32.620  376.311 28.030  27.86505       43.00838 
1 1 1 6   -17 24 o 75.585  26.685  6.2561    6.0671  17.099    8.9924  -2.8035   8.2199  115.069 31.469  61.609  27.423  53.45953       41.74142 
1 1 1 6   -17 25 o 362.904 23.053  163.154   20.093  168.726   23.485  147.930   38.817  367.511 26.650  330.336 50.254  37.17468       56.88333 
1 1 1 6   -17 26 f 96.819  32.137  11.480    8.7664  11.480    8.7664  0.0000    0.0000  96.819  32.137  ?       ?       0.000000       32.13691 
1 1 1 6   -17 27 o 142.697 26.206  26.254    8.6954  32.796    11.634  17.974    13.088  157.954 31.613  118.267 39.267  39.68720       50.41158 
1 1 1 6   -17 28 o 61.049  27.397  -3.1435   8.3849  -5.1796   11.527  -0.8556   12.219  69.744  31.633  78.161  34.163  -8.416100      46.55911 
1 1 1 6   -17 29 o 132.056 40.249  24.082    13.992  0.0000    0.0000  24.082    13.992  ?       ?       132.056 40.249  0.000000       40.24920 
1 1 1 6   -17 30 o 56.493  25.722  -3.9536   7.7135  -8.4496   10.415  1.5090    11.480  61.043  28.525  78.793  33.771  -17.74984      44.20584 
1 1 1 6   -17 31 o 56.879  25.704  -3.0704   7.5277  -6.6366   9.1228  4.5383    13.325  58.074  26.990  87.857  36.965  -29.78321      45.76960 
1 1 1 6   -17 32 o 57.925  27.218  -8.2979   9.7067  -8.2979   9.7067  0.0000    0.0000  57.925  27.218  ?       ?       0.000000       27.21796 
1 1 1 6   -17 33 o 182.044 26.548  44.168    11.325  65.062    14.991  16.393    17.284  219.640 28.977  111.938 43.892  107.7025       52.59386 
1 1 1 6   -17 34 o 72.209  33.080  -4.4700   13.013  0.0000    0.0000  -4.4700   13.013  ?       ?       72.209  33.080  0.000000       33.07956 
1 1 1 6   -16 0  o 484.298 17.123  284.501   19.988  286.068   28.277  282.936   28.259  484.457 24.254  481.767 24.375  2.689026       34.38615 
1 1 1 6   -16 1  o 619.735 24.945  467.791   37.246  441.623   52.628  494.051   52.719  599.046 36.563  634.359 34.554  -35.31299      50.30754 
1 1 1 6   -16 2  o 118.306 27.544  17.719    7.7195  0.0000    0.0000  17.719    7.7195  ?       ?       118.306 27.544  0.000000       27.54412 
1 1 1 6   -16 3  o 87.739  19.900  9.7038    4.1180  7.3661    5.5735  12.514    6.1111  79.076  25.590  99.569  25.357  -20.49271      36.02542 
1 1 1 6   -16 4  o 1407.66 70.112  2523.72   237.521 2642.34   335.927 2405.14   335.882 1403.71 99.777  1331.47 105.348 72.23987       145.0987 
1 1 1 6   -16 5  o 408.884 25.495  203.971   25.042  203.971   25.042  0.0000    0.0000  408.884 25.495  ?       ?       0.000000       25.49506 
1 1 1 6   -16 6  o 356.820 17.939  154.595   15.404  150.424   24.876  157.190   19.618  350.169 29.705  359.179 22.741  -9.009247      37.41048 
1 1 1 6   -16 7  o 1282.31 64.658  2076.18   199.523 1614.00   256.348 2786.44   317.783 1099.82 97.556  1455.61 90.882  -355.7975      133.3288 
1 1 1 6   -16 8  o 1510.61 87.746  2985.07   318.629 0.0000    0.0000  2985.07   318.629 ?       ?       1510.61 87.746  0.000000       87.74609 
1 1 1 6   -16 9  o 489.771 22.976  291.815   27.092  299.928   34.518  278.799   43.721  495.427 28.986  475.387 38.422  20.03989       48.12903 
1 1 1 6   -16 10 o 273.702 14.455  90.884    9.5178  74.079    12.968  110.510   14.014  246.107 22.059  301.344 19.365  -55.23660      29.35286 
1 1 1 6   -16 11 o 827.047 32.540  836.696   64.845  838.051   91.657  835.339   91.752  822.183 46.364  820.787 46.493  1.395264       65.65947 
1 1 1 6   -16 12 o 233.039 25.748  66.843    14.245  66.843    14.245  0.0000    0.0000  233.039 25.748  ?       ?       0.000000       25.74767 
1 1 1 6   -16 13 o 231.229 18.344  65.206    10.157  86.089    14.421  44.653    14.307  265.269 22.737  188.526 32.613  76.74249       39.75666 
1 1 1 6   -16 14 o 693.228 27.276  586.468   45.560  554.732   80.058  601.668   55.407  665.613 50.190  700.466 32.856  -34.85291      59.98759 
1 1 1 6   -16 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -16 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -16 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -16 18 o 78.007  30.639  4.3823    8.4347  4.3823    8.4347  0.0000    0.0000  78.007  30.639  ?       ?       0.000000       30.63924 
1 1 1 6   -16 19 o 548.966 23.283  367.812   30.788  367.418   37.047  368.693   55.358  547.299 28.132  542.750 42.588  4.548340       51.04073 
1 1 1 6   -16 20 o 893.471 32.961  984.717   70.977  962.942   108.329 1001.10   93.953  869.986 51.811  893.709 43.677  -23.72327      67.76491 
1 1 1 6   -16 21 o 225.382 21.263  62.444    11.433  0.0000    0.0000  62.444    11.433  ?       ?       225.382 21.263  0.000000       21.26289 
1 1 1 6   -16 22 o 286.712 22.238  101.025   15.272  84.222    30.123  106.839   17.719  252.167 51.230  294.170 25.191  -42.00331      57.08871 
1 1 1 6   -16 23 o 469.014 22.813  270.152   25.754  280.107   32.369  252.976   42.516  475.419 28.330  446.064 39.901  29.35535       48.93512 
1 1 1 6   -16 24 o 84.839  30.006  7.9143    7.6740  2.3479    9.7134  17.159    12.518  77.059  31.924  117.711 38.369  -40.65235      49.91307 
1 1 1 6   -16 25 o 140.277 28.890  25.352    9.4579  25.352    9.4579  0.0000    0.0000  140.277 28.890  ?       ?       0.000000       28.88973 
1 1 1 6   -16 26 o 226.882 20.701  63.842    11.214  77.825    15.191  47.096    16.625  249.016 25.634  188.613 37.826  60.40253       45.69405 
1 1 1 6   -16 27 o 294.531 16.937  106.664   11.992  104.987   16.230  108.681   17.798  289.819 23.395  294.057 25.316  -4.238220      34.47078 
1 1 1 6   -16 28 o 71.697  32.112  -3.6729   11.456  0.0000    0.0000  -3.6729   11.456  ?       ?       71.697  32.112  0.000000       32.11154 
1 1 1 6   -16 29 o 237.090 17.702  69.705    10.060  68.040    13.602  71.715    14.946  231.352 24.736  236.663 26.619  -5.310623      36.33815 
1 1 1 6   -16 30 o 343.646 20.546  147.902   16.968  147.162   21.375  149.164   27.903  338.902 26.331  333.903 35.140  4.998688       43.91069 
1 1 1 6   -16 31 o 69.073  30.539  -1.4195   10.024  -1.4195   10.024  0.0000    0.0000  69.073  30.539  ?       ?       0.000000       30.53860 
1 1 1 6   -16 32 o 81.240  29.090  7.8951    7.2338  5.1793    8.6732  14.102    13.112  77.212  30.832  105.028 38.925  -27.81573      49.65627 
1 1 1 6   -16 33 o 81.749  31.879  6.8927    9.0763  23.116    12.297  -12.5195  13.452  125.826 37.600  65.738  31.231  60.08884       48.87892 
1 1 1 6   -16 34 o 161.845 35.165  37.994    13.346  0.0000    0.0000  37.994    13.346  ?       ?       161.845 35.165  0.000000       35.16493 
1 1 1 6   -16 35 o 116.608 36.058  20.126    11.179  45.106    16.689  -0.2060   15.056  170.816 40.991  82.099  36.789  88.71702       55.07890 
1 1 1 6   -15 0  o 350.990 20.366  149.870   17.183  143.042   24.303  156.696   24.299  341.348 29.788  357.649 28.374  -16.30103      41.13918 
1 1 1 6   -15 1  o 167.046 24.202  34.577    9.4764  0.0000    0.0000  34.577    9.4764  ?       ?       167.046 24.202  0.000000       24.20214 
1 1 1 6   -15 2  o 863.720 37.477  914.753   77.962  918.465   124.477 912.358   100.007 854.821 60.711  858.126 48.469  -3.304932      77.68590 
1 1 1 6   -15 3  o 730.617 32.532  652.209   57.239  643.313   73.304  666.108   91.624  722.651 42.200  731.534 52.223  -8.883179      67.14205 
1 1 1 6   -15 4  o 1129.62 66.693  1610.66   181.075 1610.66   181.075 0.0000    0.0000  1129.62 66.693  ?       ?       0.000000       66.69318 
1 1 1 6   -15 5  o 754.998 37.380  698.845   67.922  666.533   96.014  731.212   96.097  730.851 54.815  766.796 52.222  -35.94519      75.70887 
1 1 1 6   -15 6  o 543.981 24.303  359.906   31.836  294.994   51.061  401.190   40.720  488.080 43.798  573.399 29.515  -85.31949      52.81459 
1 1 1 6   -15 7  o 163.465 19.581  32.831    7.5739  0.0000    0.0000  32.831    7.5739  ?       ?       163.465 19.581  0.000000       19.58077 
1 1 1 6   -15 8  o 212.943 19.229  55.372    9.7791  59.568    17.312  53.406    11.851  218.454 33.924  208.415 23.990  10.03883       41.54980 
1 1 1 6   -15 9  o 364.069 16.667  160.762   14.610  151.552   17.499  181.956   26.547  353.010 20.622  385.673 28.717  -32.66293      35.35447 
1 1 1 6   -15 10 o 739.249 36.752  669.994   65.387  685.888   92.396  654.048   92.547  742.390 51.878  724.272 53.301  18.11841       74.37912 
1 1 1 6   -15 11 o 680.497 39.106  569.340   63.976  569.340   63.976  0.0000    0.0000  680.497 39.106  ?       ?       0.000000       39.10628 
1 1 1 6   -15 12 o 759.784 31.365  705.149   57.410  827.001   73.621  516.087   91.704  820.980 37.241  639.422 60.110  181.5579       70.71137 
1 1 1 6   -15 13 o 635.424 25.373  491.581   38.846  475.356   68.550  499.255   47.146  618.752 46.223  639.132 30.644  -20.37982      55.45855 
1 1 1 6   -15 14 o 754.291 36.648  698.984   66.537  0.0000    0.0000  698.984   66.537  ?       ?       754.291 36.648  0.000000       36.64772 
1 1 1 6   -15 15 o 196.377 16.509  47.033    7.7544  53.764    9.9415  36.576    12.392  209.607 19.883  170.462 31.262  39.14531       37.04979 
1 1 1 6   -15 16 o 873.339 38.864  940.652   81.736  996.916   129.985 903.856   105.120 885.509 61.179  849.276 51.511  36.23315       79.97636 
1 1 1 6   -15 17 o 309.622 19.523  116.788   14.519  111.638   16.735  132.462   29.195  302.128 23.119  325.996 37.794  -23.86868      44.30480 
1 1 1 6   -15 18 o 574.018 42.985  410.688   59.136  410.688   59.136  0.0000    0.0000  574.018 42.985  ?       ?       0.000000       42.98473 
1 1 1 6   -15 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -15 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -15 21 o 457.725 29.126  258.068   32.019  0.0000    0.0000  258.068   32.019  ?       ?       457.725 29.126  0.000000       29.12602 
1 1 1 6   -15 22 o 720.287 28.674  638.750   49.762  634.021   60.107  649.054   88.723  714.233 34.964  710.440 52.091  3.793152       62.73689 
1 1 1 6   -15 23 o 69.708  26.190  4.4678    5.9759  -1.2229   9.6055  8.0614    7.6330  70.191  30.490  85.455  29.951  -15.26405      42.73933 
1 1 1 6   -15 24 o 523.224 32.124  342.202   40.383  342.202   40.383  0.0000    0.0000  523.224 32.124  ?       ?       0.000000       32.12415 
1 1 1 6   -15 25 o 173.992 22.215  37.760    9.1190  41.709    11.440  30.877    15.102  181.730 26.884  152.748 40.356  28.98146       48.49093 
1 1 1 6   -15 26 o 167.415 20.370  34.904    8.0637  24.762    11.848  43.657    11.006  137.071 35.518  186.160 25.130  -49.08842      43.50886 
1 1 1 6   -15 27 f 119.200 40.028  17.939    13.593  0.0000    0.0000  17.939    13.593  ?       ?       119.200 40.028  0.000000       40.02760 
1 1 1 6   -15 28 o 110.431 29.794  16.019    8.1252  18.681    11.338  13.207    11.650  118.944 36.226  104.916 36.983  14.02848       51.76968 
1 1 1 6   -15 29 o 283.202 18.456  99.420    12.550  101.362   14.759  94.352    23.847  284.583 21.643  264.828 38.419  19.75455       44.09569 
1 1 1 6   -15 30 o 72.902  31.931  -0.8361   10.724  -0.8361   10.724  0.0000    0.0000  72.902  31.931  ?       ?       0.000000       31.93055 
1 1 1 6   -15 31 o 157.403 25.006  32.241    9.1851  27.729    11.385  40.653    15.545  141.878 33.735  169.529 38.819  -27.65103      51.42929 
1 1 1 6   -15 32 o 176.504 23.677  40.417    9.8351  44.872    12.239  32.297    16.524  183.381 28.576  146.632 43.528  36.74858       52.07048 
1 1 1 6   -15 33 o 118.968 36.417  20.326    11.438  0.0000    0.0000  20.326    11.438  ?       ?       118.968 36.417  0.000000       36.41665 
1 1 1 6   -15 34 o 91.816  30.726  11.357    8.0106  12.501    9.9728  9.2783    13.448  96.503  34.199  93.841  38.067  2.662498       51.17308 
1 1 1 6   -15 35 o 51.459  24.197  -6.5965   7.6948  -6.4663   10.294  -6.7613   11.584  61.333  28.560  65.131  30.318  -3.797531      41.65154 
1 1 1 6   -14 0  o 814.434 58.048  830.205   113.388 0.0000    0.0000  830.205   113.388 ?       ?       814.434 58.048  0.000000       58.04803 
1 1 1 6   -14 1  o 727.891 31.858  646.840   55.848  649.767   89.427  644.969   71.507  723.025 51.570  724.153 41.070  -1.128479      65.92534 
1 1 1 6   -14 2  o 571.249 29.145  398.075   40.061  412.937   56.685  383.243   56.626  578.981 40.815  557.224 42.411  21.75745       58.86027 
1 1 1 6   -14 3  o 448.986 34.368  247.471   36.970  247.471   36.970  0.0000    0.0000  448.986 34.368  ?       ?       0.000000       34.36763 
1 1 1 6   -14 4  o 636.504 28.629  493.898   43.881  467.438   56.066  535.735   70.499  616.914 37.826  658.459 44.611  -41.54529      58.48890 
1 1 1 6   -14 5  o 442.254 23.858  238.091   25.379  206.418   35.786  270.139   35.997  409.282 36.602  469.674 31.936  -60.39221      48.57604 
1 1 1 6   -14 6  o 292.693 15.080  103.918   10.620  90.019    24.981  106.984   11.734  268.233 39.779  296.858 16.436  -28.62439      43.04098 
1 1 1 6   -14 7  o 958.833 55.389  1146.87   127.671 0.0000    0.0000  1146.87   127.671 ?       ?       958.833 55.389  0.000000       55.38869 
1 1 1 6   -14 8  o 663.393 33.209  538.311   53.018  548.653   74.958  527.958   74.999  665.436 46.960  652.346 47.956  13.08966       67.11962 
1 1 1 6   -14 9  o 454.235 17.169  250.138   18.794  238.147   28.916  258.908   24.729  441.742 27.246  461.475 22.262  -19.73325      35.18468 
1 1 1 6   -14 10 o 421.384 24.914  216.375   25.232  216.375   25.232  0.0000    0.0000  421.384 24.914  ?       ?       0.000000       24.91403 
1 1 1 6   -14 11 o 338.615 16.884  139.132   13.759  165.797   17.539  96.454    22.188  369.390 19.738  279.211 33.590  90.17865       38.96030 
1 1 1 6   -14 12 o 1103.68 54.116  1515.63   143.754 1530.33   203.186 1500.89   203.413 1092.13 77.567  1080.77 78.494  11.36389       110.3533 
1 1 1 6   -14 13 o 892.553 42.944  981.577   92.266  0.0000    0.0000  981.577   92.266  ?       ?       892.553 42.944  0.000000       42.94394 
1 1 1 6   -14 14 o 174.196 14.230  36.950    5.9325  35.689    7.1480  39.742    10.635  170.774 17.588  179.115 25.297  -8.341232      30.81043 
1 1 1 6   -14 15 o 326.251 19.832  129.522   15.547  124.531   21.676  134.808   22.310  318.508 28.490  331.553 28.137  -13.04486      40.04217 
1 1 1 6   -14 16 o 381.457 19.825  176.951   18.195  164.736   28.981  184.898   23.376  365.549 33.201  389.119 25.016  -23.57034      41.57033 
1 1 1 6   -14 17 o 186.624 22.431  42.915    9.9040  42.915    9.9040  0.0000    0.0000  186.624 22.431  ?       ?       0.000000       22.43089 
1 1 1 6   -14 18 o 362.411 16.391  159.463   14.304  169.414   20.095  149.242   20.366  372.654 22.440  349.352 24.298  23.30200       33.07482 
1 1 1 6   -14 19 o 550.228 23.023  368.998   30.515  371.127   53.448  367.969   37.169  546.267 40.823  548.153 28.181  -1.886108      49.60496 
1 1 1 6   -14 20 o 256.413 19.909  80.351    12.228  0.0000    0.0000  80.351    12.228  ?       ?       256.413 19.909  0.000000       19.90912 
1 1 1 6   -14 21 o 433.077 21.313  228.806   22.215  248.194   27.965  195.647   36.572  450.005 25.850  395.483 38.803  54.52289       46.62498 
1 1 1 6   -14 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -14 24 o 127.244 22.821  20.414    6.7530  23.580    8.7678  15.797    10.588  135.936 27.658  112.525 35.139  23.41108       44.71855 
1 1 1 6   -14 25 o 69.882  27.870  3.2366    7.0783  -1.7704   9.3789  9.8622    10.789  68.127  29.850  96.839  35.408  -28.71202      46.31164 
1 1 1 6   -14 26 o 132.413 39.905  22.879    13.808  0.0000    0.0000  22.879    13.808  ?       ?       132.413 39.905  0.000000       39.90518 
1 1 1 6   -14 27 o 79.431  28.818  6.7159    7.1269  7.5111    9.2264  5.5396    11.222  86.797  32.556  87.418  35.015  -0.6206970     47.81191 
1 1 1 6   -14 28 o 222.158 20.188  61.418    10.710  53.181    13.785  73.959    17.010  203.408 28.883  239.892 30.026  -36.48413      41.66251 
1 1 1 6   -14 29 o 94.744  33.812  10.475    9.7641  10.475    9.7641  0.0000    0.0000  94.744  33.812  ?       ?       0.000000       33.81200 
1 1 1 6   -14 30 o 223.123 20.303  62.425    10.817  57.053    13.785  71.033    17.450  209.814 27.906  232.112 31.989  -22.29839      42.45014 
1 1 1 6   -14 31 o 54.462  25.102  -5.0527   7.6516  0.3299    9.6553  -14.1400  12.546  71.010  30.708  62.470  29.814  8.539619       42.79992 
1 1 1 6   -14 32 o 328.793 37.392  150.479   29.155  0.0000    0.0000  150.479   29.155  ?       ?       328.793 37.392  0.000000       37.39224 
1 1 1 6   -14 33 o 241.891 20.115  74.435    11.641  74.932    13.397  72.905    23.518  240.604 23.356  217.646 46.189  22.95717       51.75851 
1 1 1 6   -14 34 o 211.150 25.018  58.941    12.506  64.298    16.554  51.818    19.088  214.121 33.088  182.102 43.929  32.01944       54.99582 
1 1 1 6   -14 35 o 183.508 35.885  49.245    15.328  49.245    15.328  0.0000    0.0000  183.508 35.885  ?       ?       0.000000       35.88500 
1 1 1 6   -13 0  o 318.396 12.323  122.737   9.4546  112.515   13.304  133.169   13.439  304.274 18.193  331.260 16.860  -26.98590      24.80429 
1 1 1 6   -13 1  o 789.915 31.547  762.012   60.041  785.579   84.983  738.526   84.838  797.618 44.307  772.745 45.679  24.87274       63.63672 
1 1 1 6   -13 2  o 563.918 22.407  386.526   30.445  389.935   37.287  379.709   52.730  565.446 27.396  554.878 39.623  10.56824       48.17176 
1 1 1 6   -13 3  o 690.099 38.267  585.942   63.506  585.942   63.506  0.0000    0.0000  690.099 38.267  ?       ?       0.000000       38.26695 
1 1 1 6   -13 4  o 423.390 18.319  217.625   18.681  225.858   26.376  209.338   26.462  430.208 25.509  413.916 26.622  16.29205       36.87070 
1 1 1 6   -13 5  o 565.667 20.967  388.779   28.584  251.504   50.638  452.974   34.628  448.225 47.518  610.141 23.553  -161.9162      53.03492 
1 1 1 6   -13 6  o 200.414 17.954  49.056    8.5951  0.0000    0.0000  49.056    8.5951  ?       ?       200.414 17.954  0.000000       17.95410 
1 1 1 6   -13 7  o 274.976 15.370  91.811    10.163  98.630    12.840  80.375    16.627  284.639 18.790  255.487 27.383  29.15259       33.21026 
1 1 1 6   -13 8  o 785.287 33.727  755.551   63.792  785.934   81.784  708.344   101.942 797.467 42.634  750.273 56.699  47.19409       70.94016 
1 1 1 6   -13 9  o 509.349 28.936  317.109   35.436  317.109   35.436  0.0000    0.0000  509.349 28.936  ?       ?       0.000000       28.93639 
1 1 1 6   -13 10 o 231.088 14.439  64.858    8.0153  84.159    12.961  52.906    10.199  262.644 20.606  207.872 20.594  54.77197       29.13248 
1 1 1 6   -13 11 o 512.633 20.662  319.141   25.519  303.750   35.940  334.791   36.241  498.424 30.006  523.616 28.780  -25.19232      41.57686 
1 1 1 6   -13 12 o 82.818  25.966  8.2445    5.7755  0.0000    0.0000  8.2445    5.7755  ?       ?       82.818  25.966  0.000000       25.96592 
1 1 1 6   -13 13 o 473.756 21.926  272.792   25.010  295.705   39.531  257.499   32.296  491.114 33.542  459.010 29.296  32.10431       44.53467 
1 1 1 6   -13 14 o 933.858 40.769  1072.06   91.694  1051.26   117.569 1104.35   146.505 918.938 53.222  934.850 65.324  -15.91162      84.25987 
1 1 1 6   -13 15 o 823.933 40.362  835.246   80.043  769.754   112.835 901.588   113.564 781.870 60.240  848.978 55.715  -67.10834      82.05521 
1 1 1 6   -13 16 o 283.893 26.887  98.931    18.208  98.931    18.208  0.0000    0.0000  283.893 26.887  ?       ?       0.000000       26.88718 
1 1 1 6   -13 17 o 429.229 18.211  223.691   18.828  210.747   33.381  229.730   22.801  413.667 33.717  434.454 21.808  -20.78745      40.15511 
1 1 1 6   -13 18 f 437.874 19.336  233.044   20.390  225.344   24.439  250.681   36.987  429.831 23.642  450.964 34.228  -21.13318      41.59970 
1 1 1 6   -13 19 o 277.082 29.019  94.783    19.124  0.0000    0.0000  94.783    19.124  ?       ?       277.082 29.019  0.000000       29.01859 
1 1 1 6   -13 20 o 229.977 18.352  64.579    10.105  66.763    13.297  61.594    15.546  232.938 23.987  222.489 29.682  10.44881       38.16291 
1 1 1 6   -13 21 o 200.682 19.264  49.365    9.2186  61.132    13.698  39.623    12.464  222.290 26.015  177.443 30.174  44.84717       39.84026 
1 1 1 6   -13 22 o 627.058 36.595  488.431   55.159  488.431   55.159  0.0000    0.0000  627.058 36.595  ?       ?       0.000000       36.59508 
1 1 1 6   -13 23 o 291.997 19.102  104.198   13.392  90.681    16.169  133.724   23.898  271.088 24.986  328.092 30.520  -57.00427      39.44381 
1 1 1 6   -13 24 o 164.015 22.119  33.468    8.5354  35.226    10.731  30.441    14.082  167.060 27.568  152.903 38.247  14.15697       47.14731 
1 1 1 6   -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -13 27 o 109.509 30.327  15.552    8.2925  16.702    10.317  13.452    13.939  113.830 34.534  109.941 40.239  3.889275       53.02622 
1 1 1 6   -13 28 o 306.302 18.238  115.701   13.426  100.422   21.090  126.112   17.409  279.276 31.849  317.966 22.830  -38.69037      39.18627 
1 1 1 6   -13 29 o 89.392  32.097  9.0921    8.8128  9.0921    8.8128  0.0000    0.0000  89.392  32.097  ?       ?       0.000000       32.09688 
1 1 1 6   -13 30 o 79.117  29.815  6.3559    7.7580  8.8614    11.078  3.9446    10.868  92.772  35.472  81.981  33.847  10.79098       49.02929 
1 1 1 6   -13 31 o 214.064 40.369  64.367    20.098  0.0000    0.0000  64.367    20.098  ?       ?       214.064 40.369  0.000000       40.36928 
1 1 1 6   -13 32 o 124.829 29.342  21.169    8.6926  21.756    10.991  20.187    14.203  124.496 35.077  119.991 40.912  4.504951       53.89059 
1 1 1 6   -13 33 o 159.713 25.281  33.708    9.4239  36.146    14.901  32.082    12.166  156.573 39.445  150.624 34.235  5.949585       52.22961 
1 1 1 6   -13 34 o 162.887 57.013  49.256    27.653  49.256    27.653  0.0000    0.0000  162.887 57.013  ?       ?       0.000000       57.01302 
1 1 1 6   -13 35 o 286.021 26.088  109.289   17.816  129.501   23.959  84.287    26.647  302.680 33.339  223.213 50.618  79.46613       60.61025 
1 1 1 6   -12 0  o 676.582 22.914  556.624   37.375  551.537   52.849  561.713   52.863  670.951 32.725  677.216 32.427  -6.264587      46.06960 
1 1 1 6   -12 1  o 462.756 19.506  260.206   21.743  258.176   30.761  262.234   30.738  459.377 27.867  463.040 27.622  -3.663025      39.23722 
1 1 1 6   -12 2  o 342.782 21.275  143.253   17.519  143.253   17.519  0.0000    0.0000  342.782 21.275  ?       ?       0.000000       21.27494 
1 1 1 6   -12 3  o 605.004 23.929  446.171   34.883  455.174   49.374  437.199   49.289  608.190 33.759  595.803 34.413  12.38776       48.20665 
1 1 1 6   -12 4  o 583.177 22.444  414.229   31.540  342.471   41.343  514.141   48.784  527.496 32.624  647.169 31.316  -119.6725      45.22218 
1 1 1 6   -12 5  o 381.316 23.680  177.684   21.692  0.0000    0.0000  177.684   21.692  ?       ?       381.316 23.680  0.000000       23.67971 
1 1 1 6   -12 6  o 527.392 21.220  338.599   26.963  343.854   32.514  327.029   48.246  530.500 25.461  513.092 39.246  17.40808       46.78164 
1 1 1 6   -12 7  o 791.952 28.929  767.611   55.218  769.646   72.764  764.848   84.786  788.948 38.317  782.949 45.045  5.999329       59.13757 
1 1 1 6   -12 8  o 464.567 26.978  264.142   30.128  264.142   30.128  0.0000    0.0000  464.567 26.978  ?       ?       0.000000       26.97808 
1 1 1 6   -12 9  o 350.991 23.374  150.484   19.693  158.062   24.068  135.136   34.255  358.857 28.002  327.389 44.489  31.46780       52.56844 
1 1 1 6   -12 10 o 391.331 21.604  186.534   20.332  216.234   28.813  157.076   28.695  420.077 28.580  356.582 33.734  63.49466       44.21310 
1 1 1 6   -12 11 o 770.099 30.290  724.887   56.206  732.973   79.464  716.792   79.511  769.606 42.939  760.807 43.470  8.799072       61.10097 
1 1 1 6   -12 12 o 275.311 25.769  92.962    16.929  0.0000    0.0000  92.962    16.929  ?       ?       275.311 25.769  0.000000       25.76877 
1 1 1 6   -12 13 o 512.794 21.117  319.438   26.087  323.710   36.878  315.159   36.908  514.617 29.810  507.658 30.252  6.959412       42.47133 
1 1 1 6   -12 14 o 347.138 20.390  146.570   17.013  158.773   23.898  134.029   24.226  360.243 27.690  330.260 30.737  29.98273       41.37081 
1 1 1 6   -12 15 o 704.126 50.299  616.515   84.942  616.515   84.942  0.0000    0.0000  704.126 50.299  ?       ?       0.000000       50.29913 
1 1 1 6   -12 16 o 195.033 17.535  46.433    8.1684  42.382    11.546  50.491    11.558  184.838 26.642  202.499 24.115  -17.66089      35.93468 
1 1 1 6   -12 17 o 383.337 17.635  178.387   16.277  190.616   22.846  165.781   23.196  395.356 24.050  368.224 26.265  27.13205       35.61239 
1 1 1 6   -12 18 o 792.084 44.740  778.744   85.208  0.0000    0.0000  778.744   85.208  ?       ?       792.084 44.740  0.000000       44.74000 
1 1 1 6   -12 19 o 531.042 24.724  344.016   31.611  335.091   49.858  350.017   40.877  519.701 40.046  533.833 31.862  -14.13147      51.17498 
1 1 1 6   -12 20 o 812.763 36.654  815.019   71.738  864.375   113.795 782.467   92.415  824.266 57.545  789.842 48.701  34.42395       75.38733 
1 1 1 6   -12 21 o 978.675 42.611  1192.81   100.437 1182.60   111.879 1235.19   227.979 970.568 47.895  930.388 103.232 40.18005       113.8010 
1 1 1 6   -12 22 o 659.386 31.981  535.922   50.759  535.922   50.759  0.0000    0.0000  659.386 31.981  ?       ?       0.000000       31.98081 
1 1 1 6   -12 23 o 505.264 24.279  312.718   29.529  300.757   36.778  334.419   49.537  493.209 31.044  516.221 40.061  -23.01147      50.68167 
1 1 1 6   -12 24 o 298.972 18.071  109.182   12.983  108.123   20.212  109.925   16.939  294.887 28.755  298.744 23.680  -3.857666      37.25043 
1 1 1 6   -12 25 o 221.818 29.522  61.964    15.418  0.0000    0.0000  61.964    15.418  ?       ?       221.818 29.522  0.000000       29.52236 
1 1 1 6   -12 26 o 314.177 18.806  121.110   14.199  117.082   17.125  129.973   25.401  307.582 23.233  320.153 33.351  -12.57034      40.64595 
1 1 1 6   -12 27 o 470.628 23.450  274.448   26.560  278.446   32.949  267.030   44.881  470.785 29.132  451.996 41.595  18.78897       50.78193 
1 1 1 6   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -12 29 o 91.366  33.127  9.3808    9.4154  9.3808    9.4154  0.0000    0.0000  91.366  33.127  ?       ?       0.000000       33.12700 
1 1 1 6   -12 30 o 388.730 21.321  188.933   19.933  190.500   24.121  185.559   35.399  387.159 25.956  369.435 40.344  17.72382       47.97262 
1 1 1 6   -12 31 o 105.824 38.962  13.610    13.099  0.0000    0.0000  13.610    13.099  ?       ?       105.824 38.962  0.000000       38.96178 
1 1 1 6   -12 32 o 131.096 27.064  22.951    8.2818  47.097    12.015  1.0940    11.431  189.171 27.079  77.246  33.409  111.9248       43.00509 
1 1 1 6   -12 33 o 92.374  32.302  10.994    8.8752  9.7580    12.379  12.301    12.731  94.408  37.107  100.179 38.094  -5.771164      53.17974 
1 1 1 6   -12 34 o 119.106 37.706  20.858    12.151  20.858    12.151  0.0000    0.0000  119.106 37.706  ?       ?       0.000000       37.70618 
1 1 1 6   -12 35 o 127.606 31.824  23.361    9.7704  26.421    13.667  20.163    13.973  130.748 39.765  115.616 40.522  15.13193       56.77443 
1 1 1 6   -11 0  o 224.203 12.490  61.012    6.7336  58.381    9.5238  63.643    9.5216  218.609 18.211  228.426 17.397  -9.816833      25.18467 
1 1 1 6   -11 1  o 407.632 24.327  203.296   23.832  203.296   23.832  0.0000    0.0000  407.632 24.327  ?       ?       0.000000       24.32686 
1 1 1 6   -11 2  o 626.640 28.065  481.722   42.350  461.157   54.099  514.270   68.061  609.529 36.937  639.998 44.323  -30.46875      57.69647 
1 1 1 6   -11 3  o 421.864 22.951  217.592   23.287  163.519   32.826  272.375   33.041  361.251 38.217  470.362 29.241  -109.1112      48.12017 
1 1 1 6   -11 4  o 176.374 22.266  38.494    9.2702  0.0000    0.0000  38.494    9.2702  ?       ?       176.374 22.266  0.000000       22.26608 
1 1 1 6   -11 5  o 750.364 37.629  700.106   67.949  706.054   96.102  694.160   96.088  742.260 53.998  735.562 54.496  6.697754       76.71774 
1 1 1 6   -11 6  o 417.987 22.662  213.615   22.783  217.985   32.210  209.240   32.230  419.627 32.036  410.842 32.765  8.785187       45.82477 
1 1 1 6   -11 7  o 387.728 24.897  184.345   23.183  185.777   28.378  181.473   40.194  387.720 30.564  378.186 44.897  9.533813       54.31341 
1 1 1 6   -11 8  o 639.167 36.207  506.572   55.642  506.572   55.642  0.0000    0.0000  639.167 36.207  ?       ?       0.000000       36.20671 
1 1 1 6   -11 9  o 515.252 19.549  323.050   24.273  363.266   29.296  234.981   43.353  545.790 22.280  432.788 42.020  113.0022       47.56120 
1 1 1 6   -11 10 o 284.418 12.388  98.071    8.4859  97.155    11.039  99.395    13.268  282.644 16.246  285.454 19.367  -2.810120      25.27852 
1 1 1 6   -11 11 o 224.353 14.790  61.214    7.9663  0.0000    0.0000  61.214    7.9663  ?       ?       224.353 14.790  0.000000       14.79027 
1 1 1 6   -11 12 o 557.180 25.394  378.661   34.070  398.168   54.721  366.312   43.537  567.041 40.234  546.004 33.185  21.03687       52.15364 
1 1 1 6   -11 13 o 401.865 17.314  195.988   16.759  205.994   30.268  191.564   20.125  409.702 30.827  396.782 21.085  12.91977       37.34808 
1 1 1 6   -11 14 o 909.920 64.936  1049.24   141.712 1049.24   141.712 0.0000    0.0000  909.920 64.936  ?       ?       0.000000       64.93611 
1 1 1 6   -11 15 o 406.552 19.452  200.741   19.037  203.323   30.746  199.135   24.243  407.170 31.523  404.122 24.970  3.048035       40.21423 
1 1 1 6   -11 16 o 342.740 15.464  142.433   12.763  145.204   15.237  135.919   23.366  345.757 18.319  332.836 29.380  12.92120       34.62297 
1 1 1 6   -11 17 o 650.000 47.620  525.167   74.210  0.0000    0.0000  525.167   74.210  ?       ?       650.000 47.620  0.000000       47.62047 
1 1 1 6   -11 18 o 284.226 22.415  98.701    15.256  102.330   26.591  96.920    18.627  285.934 39.581  280.715 27.852  5.218964       48.39801 
1 1 1 6   -11 19 o 238.535 13.688  69.080    7.8497  67.784    11.131  70.362    11.072  235.542 19.756  240.078 19.264  -4.536270      27.59307 
1 1 1 6   -11 20 o 882.811 34.954  958.939   74.351  943.515   104.721 974.618   105.582 866.991 50.246  881.493 49.815  -14.50220      70.75475 
1 1 1 6   -11 21 o 483.168 28.707  286.470   33.335  286.470   33.335  0.0000    0.0000  483.168 28.707  ?       ?       0.000000       28.70657 
1 1 1 6   -11 22 o 384.895 19.966  180.571   18.490  180.470   22.711  180.771   31.840  383.823 24.640  381.353 34.972  2.469269       42.78036 
1 1 1 6   -11 23 o 540.380 25.196  357.805   32.780  357.371   41.021  358.572   54.524  537.722 31.740  533.669 42.674  4.053223       53.18383 
1 1 1 6   -11 24 o 190.438 33.547  46.196    14.861  0.0000    0.0000  46.196    14.861  ?       ?       190.438 33.547  0.000000       33.54734 
1 1 1 6   -11 25 o 444.209 19.546  241.355   20.911  217.871   35.090  254.287   26.039  415.856 35.284  454.551 23.811  -38.69464      42.56697 
1 1 1 6   -11 26 o 188.880 22.591  44.436    10.097  50.341    13.643  37.283    15.015  199.285 29.225  168.436 37.848  30.84825       47.81853 
1 1 1 6   -11 27 o 158.050 32.730  32.573    12.077  32.573    12.077  0.0000    0.0000  158.050 32.730  ?       ?       0.000000       32.72997 
1 1 1 6   -11 28 o 328.569 19.313  133.286   15.252  127.544   18.438  145.729   27.144  319.423 24.087  336.107 33.915  -16.68350      41.59800 
1 1 1 6   -11 29 f 361.549 23.969  164.033   20.803  155.603   27.346  175.614   32.052  346.218 33.119  364.983 36.880  -18.76529      49.56847 
1 1 1 6   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -11 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -11 32 o 301.035 23.992  116.324   17.293  119.948   22.866  111.483   26.430  298.822 32.203  280.498 40.175  18.32437       51.48861 
1 1 1 6   -11 33 o 88.563  35.802  7.2989    11.849  7.2989    11.849  0.0000    0.0000  88.563  35.802  ?       ?       0.000000       35.80228 
1 1 1 6   -11 34 o 129.001 25.446  22.400    7.6433  29.225    10.945  15.902    10.679  143.731 32.327  106.170 35.475  37.56054       47.99510 
1 1 1 6   -11 35 f 137.775 30.704  26.874    9.9516  33.584    13.392  18.599    14.872  149.533 37.238  112.297 41.485  37.23627       55.74633 
1 1 1 6   -10 0  o 296.010 19.332  107.010   13.740  107.010   13.740  0.0000    0.0000  296.010 19.332  ?       ?       0.000000       19.33165 
1 1 1 6   -10 1  o 448.578 23.942  246.560   25.835  236.062   36.519  257.077   36.552  435.220 35.053  454.886 33.519  -19.66592      48.49979 
1 1 1 6   -10 2  o 476.398 21.162  277.217   24.279  181.410   34.035  376.482   34.644  380.068 37.584  553.743 25.987  -173.6748      45.69321 
1 1 1 6   -10 3  o 322.234 27.525  128.358   21.208  0.0000    0.0000  128.358   21.208  ?       ?       322.234 27.525  0.000000       27.52490 
1 1 1 6   -10 4  o 859.424 37.883  922.318   78.409  912.399   100.546 937.710   125.254 844.926 49.508  843.615 61.931  1.311340       79.28700 
1 1 1 6   -10 5  o 346.417 15.667  145.964   13.069  145.849   18.590  146.076   18.375  344.916 22.447  345.251 22.162  -0.3352051     31.54401 
1 1 1 6   -10 6  o 936.138 36.807  1091.94   83.025  1053.50   146.012 1110.31   100.930 885.938 68.805  937.061 44.743  -51.12305      82.07387 
1 1 1 6   -10 7  o 318.140 26.998  125.022   20.541  125.022   20.541  0.0000    0.0000  318.140 26.998  ?       ?       0.000000       26.99793 
1 1 1 6   -10 8  o 458.077 20.436  256.103   22.544  334.602   32.146  180.137   31.623  522.164 25.578  379.810 34.876  142.3534       43.25044 
1 1 1 6   -10 9  o 244.127 11.279  72.284    6.6298  63.529    10.287  78.502    8.6705  227.810 18.874  254.096 14.190  -26.28609      23.61345 
1 1 1 6   -10 10 o 157.305 16.280  30.338    6.0935  0.0000    0.0000  30.338    6.0935  ?       ?       157.305 16.280  0.000000       16.28022 
1 1 1 6   -10 11 o 481.377 25.290  283.578   29.288  279.391   41.360  287.789   41.479  474.370 36.392  481.651 35.930  -7.281433      51.14036 
1 1 1 6   -10 12 o 265.647 13.119  85.615    8.3874  90.974    10.028  73.140    15.301  273.621 15.241  243.466 26.456  30.15445       30.53232 
1 1 1 6   -10 13 o 393.243 30.998  190.193   29.191  190.193   29.191  0.0000    0.0000  393.243 30.998  ?       ?       0.000000       30.99770 
1 1 1 6   -10 14 o 630.259 36.734  488.694   55.652  473.913   67.850  519.082   97.286  617.398 45.847  637.779 64.049  -20.38098      78.76724 
1 1 1 6   -10 15 o 772.384 30.673  728.484   57.084  719.687   80.559  737.355   80.899  763.139 43.910  772.625 43.547  -9.485962      61.84207 
1 1 1 6   -10 16 o 636.835 31.465  495.684   48.227  512.825   66.670  476.870   69.848  644.335 43.107  619.893 47.023  24.44281       63.79150 
1 1 1 6   -10 17 o 348.900 22.450  148.324   18.810  0.0000    0.0000  148.324   18.810  ?       ?       348.900 22.450  0.000000       22.44961 
1 1 1 6   -10 18 o 250.858 14.923  76.426    8.9970  92.083    15.925  69.086    10.904  274.210 24.308  237.973 19.140  36.23790       30.93878 
1 1 1 6   -10 19 o 779.248 38.287  748.516   71.809  736.168   100.840 761.220   102.282 764.438 55.007  777.489 54.843  -13.05139      77.67616 
1 1 1 6   -10 20 o 900.767 51.298  1019.05   111.095 1019.05   111.095 0.0000    0.0000  900.767 51.298  ?       ?       0.000000       51.29805 
1 1 1 6   -10 21 o 524.890 24.847  336.505   31.398  313.435   39.358  376.885   52.070  504.431 32.491  550.821 39.416  -46.38971      51.08123 
1 1 1 6   -10 22 o 274.745 15.395  91.778    10.170  88.580    13.629  95.797    15.278  269.034 21.153  279.538 22.837  -10.50409      31.12890 
1 1 1 6   -10 23 o 556.943 33.807  384.253   45.243  0.0000    0.0000  384.253   45.243  ?       ?       556.943 33.807  0.000000       33.80720 
1 1 1 6   -10 24 o 265.155 17.295  85.826    11.011  82.963    13.213  92.332    19.919  259.935 21.240  271.882 30.893  -11.94653      37.49045 
1 1 1 6   -10 25 o 461.173 23.322  261.426   25.882  261.717   32.204  260.897   43.495  459.105 29.206  452.841 40.202  6.263397       49.69106 
1 1 1 6   -10 26 o 424.925 26.829  224.299   27.382  224.299   27.382  0.0000    0.0000  424.925 26.829  ?       ?       0.000000       26.82874 
1 1 1 6   -10 27 o 435.850 25.905  236.580   27.135  240.704   36.604  231.547   40.431  434.081 35.231  422.289 40.140  11.79178       53.40807 
1 1 1 6   -10 28 o 154.336 24.326  30.280    8.7640  28.723    11.529  32.411    13.489  147.460 33.188  155.727 36.516  -8.267273      49.34427 
1 1 1 6   -10 29 o 309.539 32.286  124.144   23.773  0.0000    0.0000  124.144   23.773  ?       ?       309.539 32.286  0.000000       32.28595 
1 1 1 6   -10 30 o 147.183 22.323  27.623    7.6837  29.283    9.2626  23.962    13.759  150.092 26.532  131.969 39.848  18.12291       47.87327 
1 1 1 6   -10 31 o 233.549 20.333  68.612    11.351  80.531    14.015  45.890    19.351  251.598 23.339  177.040 45.142  74.55789       50.81824 
1 1 1 6   -10 32 o 169.593 36.929  40.599    14.691  40.599    14.691  0.0000    0.0000  169.593 36.929  ?       ?       0.000000       36.92947 
1 1 1 6   -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -10 34 o 201.607 26.061  54.140    12.388  56.333    16.861  51.568    18.261  197.155 36.777  183.572 42.102  13.58337       55.90317 
1 1 1 6   -10 35 o 67.784  30.897  -3.5224   11.169  0.0000    0.0000  -3.5224   11.169  ?       ?       67.784  30.897  0.000000       30.89745 
1 1 1 6   -9  0  o 466.412 21.120  265.849   23.721  257.152   38.445  271.195   30.142  453.731 35.376  469.382 26.709  -15.65051      44.32640 
1 1 1 6   -9  1  f 412.517 19.263  207.673   19.131  142.211   26.826  275.423   27.291  337.267 33.384  473.860 23.933  -136.5932      41.07605 
1 1 1 6   -9  2  o 294.270 25.773  106.968   18.125  0.0000    0.0000  106.968   18.125  ?       ?       294.270 25.773  0.000000       25.77279 
1 1 1 6   -9  3  o 316.613 14.379  121.850   10.963  122.203   15.484  121.495   15.523  315.971 20.407  315.026 20.522  0.9450073      28.94168 
1 1 1 6   -9  4  o 234.980 10.838  66.979    6.1318  64.390    7.9156  70.863    9.6963  229.958 14.329  240.912 16.776  -10.95351      22.06257 
1 1 1 6   -9  5  o 445.725 23.754  243.713   25.469  258.885   36.046  228.588   35.990  456.123 32.955  427.568 35.177  28.55548       48.20241 
1 1 1 6   -9  6  o 502.523 30.270  312.624   36.553  312.624   36.553  0.0000    0.0000  502.523 30.270  ?       ?       0.000000       30.26969 
1 1 1 6   -9  7  o 302.194 13.195  110.908   9.6035  144.685   15.222  88.576    12.378  344.325 18.378  269.023 19.183  75.30185       26.56629 
1 1 1 6   -9  8  f 284.564 15.245  98.564    10.435  97.041    13.107  101.201   17.245  281.629 19.396  286.340 25.203  -4.710297      31.80222 
1 1 1 6   -9  9  o 200.076 16.876  48.977    8.0758  0.0000    0.0000  48.977    8.0758  ?       ?       200.076 16.876  0.000000       16.87612 
1 1 1 6   -9  10 o 491.672 22.132  295.535   26.204  299.728   33.347  288.767   42.366  493.260 28.120  480.708 36.785  12.55124       46.30149 
1 1 1 6   -9  11 f 400.821 17.021  195.404   16.433  194.058   23.225  196.755   23.255  397.887 24.293  400.687 24.152  -2.800110      34.25648 
1 1 1 6   -9  12 o 299.702 17.437  109.373   12.562  115.402   18.835  104.542   16.860  306.363 25.701  291.812 24.147  14.55090       35.26528 
1 1 1 6   -9  13 o 701.231 50.645  619.557   85.162  619.557   85.162  0.0000    0.0000  701.231 50.645  ?       ?       0.000000       50.64522 
1 1 1 6   -9  14 o 1078.69 46.821  1447.20   121.642 1442.09   156.111 1455.10   194.077 1066.02 60.912  1056.05 76.643  9.962891       97.90034 
1 1 1 6   -9  15 o 72.983  21.629  6.5506    4.0826  14.952    7.1123  2.4223    4.9857  108.724 27.173  59.691  23.523  49.03251       35.94028 
1 1 1 6   -9  16 o 446.783 29.032  244.082   31.145  0.0000    0.0000  244.082   31.145  ?       ?       446.783 29.032  0.000000       29.03196 
1 1 1 6   -9  17 o 484.926 22.180  285.889   25.898  285.831   32.736  285.987   42.339  483.831 28.147  482.068 36.654  1.763123       46.21473 
1 1 1 6   -9  18 o 541.167 28.146  357.591   36.646  351.637   51.247  363.821   52.424  533.524 40.079  542.669 40.302  -9.144531      56.83813 
1 1 1 6   -9  19 o 498.752 36.718  306.889   43.903  306.889   43.903  0.0000    0.0000  498.752 36.718  ?       ?       0.000000       36.71837 
1 1 1 6   -9  20 o 438.953 18.901  234.179   19.983  234.716   23.656  232.840   37.340  438.856 22.402  433.867 35.971  4.989136       42.37625 
1 1 1 6   -9  21 o 286.481 15.435  99.719    10.636  96.363    12.366  109.258   20.851  281.229 18.313  297.485 29.417  -16.25558      34.65143 
1 1 1 6   -9  22 o 456.771 38.565  259.955   42.130  0.0000    0.0000  259.955   42.130  ?       ?       456.771 38.565  0.000000       38.56467 
1 1 1 6   -9  23 o 423.121 21.743  218.674   22.136  218.405   33.757  218.876   29.320  419.481 33.614  421.410 28.996  -1.928528      44.39215 
1 1 1 6   -9  24 o 449.503 23.417  247.665   25.324  254.880   38.764  242.292   33.449  451.489 35.857  441.861 31.564  9.627563       47.77044 
1 1 1 6   -9  25 o 304.371 27.942  115.229   20.303  115.229   20.303  0.0000    0.0000  304.371 27.942  ?       ?       0.000000       27.94153 
1 1 1 6   -9  26 o 543.814 31.258  370.290   40.865  383.420   55.307  354.503   60.646  545.382 42.336  518.800 49.000  26.58118       64.75599 
1 1 1 6   -9  27 o 452.938 24.389  254.543   26.570  261.668   38.581  248.115   36.646  452.445 35.608  441.134 34.688  11.31061       49.71086 
1 1 1 6   -9  28 o 172.756 35.632  39.582    14.368  0.0000    0.0000  39.582    14.368  ?       ?       172.756 35.632  0.000000       35.63242 
1 1 1 6   -9  29 o 393.142 25.146  194.579   23.742  191.704   31.195  198.536   36.602  383.792 34.020  385.511 39.903  -1.718872      52.43691 
1 1 1 6   -9  30 o 230.915 19.400  66.544    10.715  71.111    13.140  57.477    18.513  237.112 23.253  204.830 38.858  32.28122       45.28395 
1 1 1 6   -9  31 o 167.169 33.821  38.048    13.180  38.048    13.180  0.0000    0.0000  167.169 33.821  ?       ?       0.000000       33.82072 
1 1 1 6   -9  32 o 193.674 23.182  48.322    10.624  48.113    13.708  48.637    16.812  188.699 31.179  184.466 38.973  4.232895       49.91029 
1 1 1 6   -9  33 o 134.904 26.004  24.360    8.1621  21.072    10.396  29.643    13.178  121.795 34.043  142.434 37.727  -20.63840      50.81587 
1 1 1 6   -9  34 f 222.452 38.934  72.947    20.148  0.0000    0.0000  72.947    20.148  ?       ?       222.452 38.934  0.000000       38.93415 
1 1 1 6   -9  35 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -8  0  o 80.083  18.148  8.1088    3.4274  1.7679    4.7177  15.196    4.9877  56.226  22.640  110.121 19.473  -53.89465      29.86248 
1 1 1 6   -8  1  o 581.702 43.129  427.970   60.138  0.0000    0.0000  427.970   60.138  ?       ?       581.702 43.129  0.000000       43.12860 
1 1 1 6   -8  2  o 583.135 28.413  418.959   39.880  0.0000    0.0000  418.959   39.880  ?       ?       583.135 28.413  0.000000       28.41265 
1 1 1 6   -8  3  o 257.865 14.139  80.869    8.7683  81.133    10.965  80.401    14.602  257.739 17.730  255.346 23.967  2.393616       29.81265 
1 1 1 6   -8  4  f 174.926 10.011  37.141    4.2103  40.196    6.4504  34.873    5.5574  181.429 14.856  169.059 13.734  12.36974       20.23228 
1 1 1 6   -8  5  o 510.183 29.803  321.588   36.548  321.588   36.548  0.0000    0.0000  510.183 29.803  ?       ?       0.000000       29.80274 
1 1 1 6   -8  6  o 463.607 20.424  262.441   22.804  303.885   37.073  237.217   28.922  495.299 31.162  438.685 27.446  56.61502       41.52531 
1 1 1 6   -8  7  o 273.479 11.334  90.708    7.4670  95.190    9.7573  84.375    11.600  279.754 14.496  262.707 18.406  17.04678       23.42928 
1 1 1 6   -8  8  o 149.004 21.339  27.625    7.4575  0.0000    0.0000  27.625    7.4575  ?       ?       149.004 21.339  0.000000       21.33929 
1 1 1 6   -8  9  o 567.783 25.509  396.098   34.878  407.181   56.188  389.150   44.486  567.769 41.273  559.444 33.085  8.325195       52.89692 
1 1 1 6   -8  10 o 358.640 17.328  156.719   14.959  154.775   18.844  160.031   24.596  355.378 22.073  359.593 28.567  -4.215546      36.10078 
1 1 1 6   -8  11 o 639.957 32.410  507.164   49.911  505.898   70.543  508.434   70.627  630.749 46.655  632.381 46.588  -1.632324      65.93295 
1 1 1 6   -8  12 o 208.981 22.402  53.834    11.126  53.834    11.126  0.0000    0.0000  208.981 22.402  ?       ?       0.000000       22.40188 
1 1 1 6   -8  13 o 372.751 17.807  169.005   15.979  172.767   20.218  162.745   26.080  376.069 22.369  363.224 30.008  12.84534       37.42817 
1 1 1 6   -8  14 o 357.330 17.468  155.169   15.024  148.224   18.904  167.075   24.752  348.429 22.595  368.942 27.998  -20.51300      35.97824 
1 1 1 6   -8  15 o 790.989 54.952  786.254   104.286 0.0000    0.0000  786.254   104.286 ?       ?       790.989 54.952  0.000000       54.95223 
1 1 1 6   -8  16 o 333.789 15.170  135.101   12.193  136.081   14.497  132.733   22.543  334.692 18.007  328.932 28.673  5.760010       33.85889 
1 1 1 6   -8  17 o 198.802 16.905  48.192    8.0367  54.271    11.236  41.824    11.499  210.309 22.478  183.587 26.729  26.72205       34.92486 
1 1 1 6   -8  18 o 381.662 30.101  178.648   27.511  178.648   27.511  0.0000    0.0000  381.662 30.101  ?       ?       0.000000       30.10054 
1 1 1 6   -8  19 o 689.742 30.855  582.114   51.250  573.484   65.129  596.149   83.054  681.587 39.752  690.507 50.163  -8.920166      64.00444 
1 1 1 6   -8  20 o 668.999 29.950  548.027   48.250  533.785   61.110  571.604   78.626  657.127 38.691  675.622 48.527  -18.49493      62.06363 
1 1 1 6   -8  21 o 443.876 30.219  242.221   32.190  0.0000    0.0000  242.221   32.190  ?       ?       443.876 30.219  0.000000       30.21878 
1 1 1 6   -8  22 o 979.881 49.475  1210.09   116.663 1206.68   163.870 1213.59   166.126 957.036 71.439  958.822 72.299  -1.785278      101.6396 
1 1 1 6   -8  23 o 147.574 16.816  26.770    5.8846  29.162    6.8096  19.716    11.694  153.795 18.726  124.922 36.495  28.87295       41.01904 
1 1 1 6   -8  24 o 324.754 21.386  129.202   16.674  126.387   22.077  132.940   25.441  319.241 28.960  326.301 32.737  -7.059601      43.70765 
1 1 1 6   -8  25 o 439.846 35.093  243.174   36.956  243.174   36.956  0.0000    0.0000  439.846 35.093  ?       ?       0.000000       35.09275 
1 1 1 6   -8  26 o 346.124 20.975  147.367   17.445  142.052   24.184  153.134   25.190  336.507 30.085  349.447 30.153  -12.93933      42.59465 
1 1 1 6   -8  27 o 414.193 25.609  213.616   25.482  174.876   42.896  234.743   31.678  358.925 50.931  431.492 30.607  -72.56726      59.42071 
1 1 1 6   -8  28 o 337.539 24.731  142.626   20.013  151.221   34.921  138.422   24.421  335.159 44.237  329.134 31.103  6.024567       54.07652 
1 1 1 6   -8  29 o 377.198 23.504  178.313   21.298  190.764   30.189  165.976   30.051  383.574 32.918  355.682 35.468  27.89182       48.38994 
1 1 1 6   -8  30 o 251.350 22.281  79.592    13.381  102.329   17.617  48.590    20.571  283.144 26.063  183.305 46.438  99.83894       53.25202 
1 1 1 6   -8  31 f 255.988 21.235  82.707    13.006  82.707    13.006  0.0000    0.0000  255.988 21.235  ?       ?       0.000000       21.23549 
1 1 1 6   -8  32 o 132.955 25.569  23.418    7.9092  31.133    9.9194  9.9532    13.105  152.607 27.953  96.813  38.141  55.79352       47.28767 
1 1 1 6   -8  33 f 176.402 38.538  45.403    15.952  0.0000    0.0000  45.403    15.952  ?       ?       176.402 38.538  0.000000       38.53782 
1 1 1 6   -8  34 o 147.932 23.648  29.006    8.1613  25.955    9.9927  35.120    14.144  135.525 31.189  152.903 38.380  -17.37784      49.45427 
1 1 1 6   -8  35 o 56.010  24.209  0.3002    5.9946  -3.0528   7.1689  8.0954    10.931  54.432  24.789  86.615  34.604  -32.18334      42.56662 
1 1 1 6   -7  0  f 601.350 30.120  445.910   43.589  372.858   55.599  562.432   70.219  543.951 42.679  667.969 43.784  -124.0175      61.14396 
1 1 1 6   -7  1  o 254.560 18.300  79.144    11.171  0.0000    0.0000  79.144    11.171  ?       ?       254.560 18.300  0.000000       18.29961 
1 1 1 6   -7  2  o 509.005 23.180  316.646   28.410  330.080   46.009  308.367   36.119  514.777 37.273  500.203 30.048  14.57336       47.87630 
1 1 1 6   -7  3  o 266.542 12.389  86.196    7.9502  90.641    11.241  81.748    11.246  272.723 17.160  258.798 18.113  13.92435       24.95078 
1 1 1 6   -7  4  o 381.919 23.398  178.582   21.470  178.582   21.470  0.0000    0.0000  381.919 23.398  ?       ?       0.000000       23.39751 
1 1 1 6   -7  5  o 313.300 21.356  120.098   16.056  152.202   27.924  104.240   19.625  349.727 33.481  290.237 28.370  59.49030       43.88395 
1 1 1 6   -7  6  o 608.626 26.552  454.519   38.921  469.065   49.686  431.417   62.615  615.349 33.573  584.308 44.727  31.04126       55.92538 
1 1 1 6   -7  7  f 820.534 47.370  855.664   93.440  0.0000    0.0000  855.664   93.440  ?       ?       820.534 47.370  0.000000       47.37044 
1 1 1 6   -7  8  o 458.098 20.385  256.269   22.488  265.241   35.203  250.083   29.230  462.333 31.731  450.575 26.995  11.75818       41.66014 
1 1 1 6   -7  9  o 669.306 29.942  553.489   48.260  586.016   77.470  532.860   61.694  676.990 47.704  651.230 39.425  25.75983       61.88702 
1 1 1 6   -7  10 o 865.143 37.776  936.864   78.712  915.052   125.760 950.911   100.924 828.924 63.321  861.557 48.720  -32.63251      79.89470 
1 1 1 6   -7  11 o 251.097 23.380  77.725    14.010  77.725    14.010  0.0000    0.0000  251.097 23.380  ?       ?       0.000000       23.37989 
1 1 1 6   -7  12 o 364.207 17.714  161.575   15.529  159.359   25.298  162.915   19.671  358.865 29.459  364.730 22.449  -5.865021      37.03725 
1 1 1 6   -7  13 o 549.893 25.075  370.042   33.201  411.189   53.505  344.279   42.338  574.404 38.811  527.576 33.412  46.82788       51.21197 
1 1 1 6   -7  14 o 232.210 16.895  65.717    9.4065  0.0000    0.0000  65.717    9.4065  ?       ?       232.210 16.895  0.000000       16.89467 
1 1 1 6   -7  15 o 609.343 27.137  453.304   39.821  453.516   50.673  452.962   64.392  607.326 34.705  603.435 44.513  3.890869       56.44312 
1 1 1 6   -7  16 o 499.195 22.966  303.203   27.604  301.514   34.890  306.028   45.136  496.588 29.232  498.194 37.809  -1.606415      47.79158 
1 1 1 6   -7  17 o 291.112 20.654  103.264   14.421  111.140   17.697  87.694    24.883  301.508 24.523  264.458 40.241  37.04990       47.12411 
1 1 1 6   -7  18 o 549.000 40.302  372.126   53.044  372.126   53.044  0.0000    0.0000  549.000 40.302  ?       ?       0.000000       40.30159 
1 1 1 6   -7  19 o 428.066 19.716  222.704   20.321  218.233   22.472  242.772   47.605  423.375 22.061  440.818 45.379  -17.44385      50.45737 
1 1 1 6   -7  20 o 143.564 19.008  25.433    6.4265  23.874    8.4673  27.551    9.8701  137.716 26.428  147.786 28.698  -10.07010      39.01341 
1 1 1 6   -7  21 o 228.486 29.179  64.830    15.729  0.0000    0.0000  64.830    15.729  ?       ?       228.486 29.179  0.000000       29.17939 
1 1 1 6   -7  22 o 168.221 16.907  34.667    6.7732  30.800    9.8582  38.125    9.3218  156.608 27.052  175.563 22.510  -18.95514      35.19254 
1 1 1 6   -7  23 o 492.790 23.181  296.865   27.502  291.227   34.217  307.153   46.224  486.266 29.282  495.716 38.936  -9.450653      48.71820 
1 1 1 6   -7  24 o 60.604  26.600  -1.7513   7.4775  -1.7513   7.4775  0.0000    0.0000  60.604  26.600  ?       ?       0.000000       26.60037 
1 1 1 6   -7  25 o 370.154 22.802  168.510   20.278  168.409   26.991  168.641   30.726  367.307 30.718  365.688 35.238  1.619751       46.74783 
1 1 1 6   -7  26 o 559.213 27.328  388.419   36.783  385.413   55.432  390.784   49.168  546.464 42.347  554.549 36.936  -8.085144      56.19132 
1 1 1 6   -7  27 o 63.072  28.407  -4.0379   9.1064  0.0000    0.0000  -4.0379   9.1064  ?       ?       63.072  28.407  0.000000       28.40744 
1 1 1 6   -7  28 o 125.245 25.462  20.242    7.4363  23.454    9.6307  15.500    11.702  133.626 30.524  111.099 37.137  22.52705       48.07141 
1 1 1 6   -7  29 o 158.897 23.280  32.121    8.6659  29.352    11.574  35.655    13.073  148.226 33.172  163.262 34.263  -15.03545      47.68990 
1 1 1 6   -7  30 o 100.606 31.720  13.181    8.6073  13.181    8.6073  0.0000    0.0000  100.606 31.720  ?       ?       0.000000       31.72046 
1 1 1 6   -7  31 o 266.945 21.438  90.057    13.700  86.106    17.505  96.304    22.008  256.500 28.763  266.660 35.031  -10.16006      45.32695 
1 1 1 6   -7  32 o 189.106 22.971  46.152    10.272  44.900    13.771  47.724    15.423  180.789 32.758  184.320 35.951  -3.531128      48.63670 
1 1 1 6   -7  33 o 77.572  31.391  5.0625    9.1196  16.296    16.691  0.2814    10.889  111.447 43.294  73.451  32.173  37.99574       53.93995 
1 1 1 6   -7  34 o 270.206 22.567  95.066    14.587  101.154   18.262  84.335    24.246  273.510 28.053  231.423 45.018  42.08669       53.04292 
1 1 1 6   -6  0  o 372.446 22.223  169.523   19.891  0.0000    0.0000  169.523   19.891  ?       ?       372.446 22.223  0.000000       22.22285 
1 1 1 6   -6  1  o 469.581 24.508  269.660   27.688  267.414   39.171  271.902   39.142  464.457 35.196  468.475 34.858  -4.018158      49.53600 
1 1 1 6   -6  2  o 174.728 11.693  37.103    4.9042  34.858    6.0776  41.293    8.3032  168.945 15.058  183.425 19.026  -14.48000      24.26414 
1 1 1 6   -6  3  o 746.227 41.647  693.899   74.732  693.899   74.732  0.0000    0.0000  746.227 41.647  ?       ?       0.000000       41.64660 
1 1 1 6   -6  4  o 253.838 12.889  78.200    7.8728  106.677   15.229  67.814    9.1971  295.341 21.506  235.934 16.246  59.40671       26.95234 
1 1 1 6   -6  5  o 562.952 24.616  387.387   33.375  398.660   53.874  380.366   42.515  565.533 39.711  555.496 31.835  10.03705       50.89639 
1 1 1 6   -6  6  o 508.119 30.494  318.148   37.236  338.154   64.546  308.168   45.587  513.802 52.785  497.158 38.275  16.64383       65.20123 
1 1 1 6   -6  7  o 255.150 23.162  80.058    14.112  0.0000    0.0000  80.058    14.112  ?       ?       255.150 23.162  0.000000       23.16187 
1 1 1 6   -6  8  o 408.895 18.955  203.845   18.661  204.775   23.574  202.283   30.539  408.615 24.003  403.804 31.577  4.810608       39.66397 
1 1 1 6   -6  9  o 67.362  12.548  5.6739    1.9657  2.1790    2.7243  9.4695    2.8390  47.985  17.750  87.301  13.938  -39.31562      22.56901 
1 1 1 6   -6  10 o 58.885  19.055  4.0941    3.0904  4.0941    3.0904  0.0000    0.0000  58.885  19.055  ?       ?       0.000000       19.05479 
1 1 1 6   -6  11 o 144.682 11.187  25.495    3.8774  23.975    4.7095  28.694    6.8315  139.889 14.138  152.369 18.982  -12.47951      23.66851 
1 1 1 6   -6  12 o 174.674 11.534  37.102    4.8367  38.256    5.9045  34.747    8.4326  177.092 13.922  167.488 21.338  9.604691       25.47847 
1 1 1 6   -6  13 f 516.616 30.533  329.174   37.912  0.0000    0.0000  329.174   37.912  ?       ?       516.616 30.533  0.000000       30.53304 
1 1 1 6   -6  14 o 58.611  18.750  4.0723    2.9983  6.3115    4.2462  1.8457    4.2342  72.083  22.211  54.253  21.582  17.82998       30.96973 
1 1 1 6   -6  15 o 337.059 19.479  138.284   15.784  143.571   22.070  132.749   22.582  342.198 26.931  328.604 28.754  13.59412       39.39648 
1 1 1 6   -6  16 o 785.162 38.683  758.552   73.101  757.107   102.855 760.026   103.916 776.867 55.200  778.113 55.685  -1.245361      78.40798 
1 1 1 6   -6  17 o 495.743 37.059  302.550   44.032  302.550   44.032  0.0000    0.0000  495.743 37.059  ?       ?       0.000000       37.05863 
1 1 1 6   -6  18 o 277.585 18.279  93.751    12.182  87.102    16.373  101.995   18.232  266.443 25.774  288.397 26.481  -21.95377      36.95332 
1 1 1 6   -6  19 o 399.468 17.068  193.659   16.423  184.563   22.147  204.770   24.477  388.982 23.696  409.587 24.871  -20.60541      34.35194 
1 1 1 6   -6  20 o 158.454 29.345  31.618    10.813  0.0000    0.0000  31.618    10.813  ?       ?       158.454 29.345  0.000000       29.34519 
1 1 1 6   -6  21 o 303.079 23.885  112.531   17.336  92.575    28.997  123.633   21.627  269.072 46.307  316.804 28.583  -47.73245      54.41859 
1 1 1 6   -6  22 o 812.391 36.470  816.497   71.347  835.278   112.606 803.901   92.220  806.831 58.201  799.028 48.028  7.804077       75.45825 
1 1 1 6   -6  23 o 73.849  27.849  4.9117    6.7710  4.9117    6.7710  0.0000    0.0000  73.849  27.849  ?       ?       0.000000       27.84922 
1 1 1 6   -6  24 o 535.778 26.694  353.276   34.420  345.573   52.211  359.198   45.775  522.768 41.715  536.333 35.553  -13.56464      54.80986 
1 1 1 6   -6  25 o 588.783 31.728  432.250   44.933  444.230   61.313  418.352   66.041  588.842 43.435  567.193 48.699  21.64948       65.25481 
1 1 1 6   -6  26 o 155.557 35.117  31.638    12.875  0.0000    0.0000  31.638    12.875  ?       ?       155.557 35.117  0.000000       35.11683 
1 1 1 6   -6  27 o 474.388 26.529  281.012   30.262  274.216   40.356  289.744   45.744  461.845 36.490  471.466 40.583  -9.620636      54.57533 
1 1 1 6   -6  28 o 111.593 27.492  16.255    7.3576  23.752    9.9250  7.1087    10.963  134.201 31.223  89.654  35.014  44.54684       46.91303 
1 1 1 6   -6  29 o 155.789 27.688  31.547    10.032  31.547    10.032  0.0000    0.0000  155.789 27.688  ?       ?       0.000000       27.68804 
1 1 1 6   -6  30 o 172.877 20.561  37.727    8.4137  38.512    10.538  36.346    13.974  172.475 26.124  162.632 36.490  9.843399       44.87768 
1 1 1 6   -6  31 o 128.246 23.671  21.447    7.0592  18.254    8.3432  29.493    13.244  116.163 29.653  144.443 37.613  -28.28063      47.89607 
1 1 1 6   -6  32 o 202.257 36.072  57.511    16.968  0.0000    0.0000  57.511    16.968  ?       ?       202.257 36.072  0.000000       36.07206 
1 1 1 6   -6  33 f 210.936 21.378  57.281    10.736  67.834    13.296  37.510    18.200  227.492 24.600  153.672 45.699  73.82072       51.89947 
1 1 1 6   -6  34 o 132.297 23.070  23.270    7.1008  23.941    8.6299  21.864    12.495  131.537 28.033  120.401 38.250  11.13601       47.42307 
1 1 1 6   -5  0  o 516.122 22.503  324.756   27.973  321.389   45.184  326.848   35.619  509.194 37.008  516.203 28.694  -7.009277      46.82925 
1 1 1 6   -5  1  o 765.129 27.112  715.606   50.002  714.842   65.855  716.647   76.835  761.142 35.939  759.063 42.093  2.079163       55.34824 
1 1 1 6   -5  2  o 1002.92 48.502  1260.62   117.090 1260.62   117.090 0.0000    0.0000  1002.92 48.502  ?       ?       0.000000       48.50225 
1 1 1 6   -5  3  o 811.457 45.994  823.117   89.736  823.117   89.736  0.0000    0.0000  811.457 45.994  ?       ?       0.000000       45.99416 
1 1 1 6   -5  4  o 736.177 27.111  662.635   48.102  726.857   68.044  598.481   68.009  766.995 36.855  694.004 40.770  72.99109       54.95860 
1 1 1 6   -5  5  o 528.558 23.348  340.883   29.720  353.698   37.807  320.155   48.083  536.792 29.284  507.125 39.587  29.66763       49.24080 
1 1 1 6   -5  6  o 589.644 33.185  428.941   47.049  0.0000    0.0000  428.941   47.049  ?       ?       589.644 33.185  0.000000       33.18494 
1 1 1 6   -5  7  o 276.252 14.427  92.727    9.5885  88.212    11.925  100.988   16.129  268.849 18.484  286.839 23.496  -17.98981      29.89575 
1 1 1 6   -5  8  o 327.429 14.182  130.189   11.184  134.719   20.948  128.383   13.227  330.696 26.459  324.735 16.930  5.961273       31.41144 
1 1 1 6   -5  9  o 463.667 35.162  268.362   39.068  268.362   39.068  0.0000    0.0000  463.667 35.162  ?       ?       0.000000       35.16249 
1 1 1 6   -5  10 o 186.540 11.639  42.305    5.2156  41.255    6.3777  44.425    9.0627  183.839 14.487  189.885 20.072  -6.046066      24.75410 
1 1 1 6   -5  11 f 305.907 15.489  113.920   11.402  122.217   18.922  109.190   14.287  314.786 25.107  298.642 19.930  16.14386       32.05554 
1 1 1 6   -5  12 o 340.619 27.776  143.470   22.643  0.0000    0.0000  143.470   22.643  ?       ?       340.619 27.776  0.000000       27.77582 
1 1 1 6   -5  13 o 600.247 35.500  447.482   51.215  487.059   88.598  427.620   62.764  610.248 60.951  581.795 45.035  28.45392       75.78391 
1 1 1 6   -5  14 o 555.627 28.458  378.628   38.046  393.968   53.572  363.017   54.043  562.675 39.691  539.113 41.849  23.56207       57.67805 
1 1 1 6   -5  15 o 602.033 30.389  444.053   44.026  447.281   61.855  440.738   62.678  599.846 42.997  595.043 43.940  4.803528       61.47793 
1 1 1 6   -5  16 o 563.231 31.876  388.576   43.167  388.576   43.167  0.0000    0.0000  563.231 31.876  ?       ?       0.000000       31.87584 
1 1 1 6   -5  17 o 416.521 22.529  211.150   22.571  206.552   31.254  216.161   32.630  410.280 31.802  419.628 32.461  -9.348633      45.44270 
1 1 1 6   -5  18 o 407.586 22.804  202.296   22.350  203.552   30.659  200.871   32.648  407.273 31.424  404.054 33.777  3.218750       46.13470 
1 1 1 6   -5  19 o 232.890 27.506  66.974    15.167  0.0000    0.0000  66.974    15.167  ?       ?       232.890 27.506  0.000000       27.50627 
1 1 1 6   -5  20 o 435.285 23.561  231.161   24.668  218.711   33.776  245.393   36.113  421.078 33.501  446.091 33.783  -25.01306      47.57734 
1 1 1 6   -5  21 o 316.562 20.080  122.208   15.267  131.702   20.558  110.533   22.797  327.542 26.216  298.565 32.133  28.97760       41.47038 
1 1 1 6   -5  22 o 222.977 18.730  60.804    9.9898  60.804    9.9898  0.0000    0.0000  222.977 18.730  ?       ?       0.000000       18.73038 
1 1 1 6   -5  23 o 261.861 19.096  83.823    11.989  85.490    16.229  81.820    17.788  263.111 25.884  256.546 29.242  6.564484       39.05203 
1 1 1 6   -5  24 f 743.458 39.004  694.221   69.763  702.215   96.461  685.455   101.017 734.066 54.826  721.594 58.487  12.47223       80.16581 
1 1 1 6   -5  25 o 279.816 28.472  97.819    18.966  0.0000    0.0000  97.819    18.966  ?       ?       279.816 28.472  0.000000       28.47174 
1 1 1 6   -5  26 o 88.222  26.042  9.8036    5.9280  15.352    7.5883  1.1156    9.4957  109.104 28.501  73.700  31.117  35.40459       42.19696 
1 1 1 6   -5  27 o 329.169 22.622  134.506   17.868  147.031   23.114  115.908   28.166  341.633 28.278  296.693 40.369  44.94049       49.28748 
1 1 1 6   -5  28 o 434.413 34.699  244.868   36.089  244.868   36.089  0.0000    0.0000  434.413 34.699  ?       ?       0.000000       34.69918 
1 1 1 6   -5  29 o 230.356 19.722  66.187    10.863  63.557    13.765  70.528    17.687  223.074 26.049  231.784 32.499  -8.709808      41.65022 
1 1 1 6   -5  30 o 159.011 20.619  32.037    7.7293  39.838    9.6068  17.717    13.016  176.598 23.085  115.542 39.168  61.05679       45.46429 
1 1 1 6   -5  31 o 88.996  33.478  8.8457    9.7716  0.0000    0.0000  8.8457    9.7716  ?       ?       88.996  33.478  0.000000       33.47836 
1 1 1 6   -5  32 o 128.695 21.776  21.563    6.5248  20.394    7.9013  24.070    11.569  122.727 27.365  129.575 35.797  -6.848267      45.05843 
1 1 1 6   -5  33 o 110.431 24.731  16.425    6.4293  13.187    8.0862  21.991    10.601  97.906  30.728  123.520 34.321  -25.61440      46.06670 
1 1 1 6   -5  34 o 129.033 26.133  22.731    7.8613  22.731    7.8613  0.0000    0.0000  129.033 26.133  ?       ?       0.000000       26.13258 
1 1 1 6   -4  0  o 400.357 15.150  194.408   14.617  214.171   22.690  180.388   19.111  419.075 22.509  384.829 20.645  34.24600       30.54298 
1 1 1 6   -4  1  o 540.469 19.363  354.956   25.224  373.319   38.935  341.675   33.112  551.963 29.323  528.836 26.015  23.12744       39.19976 
1 1 1 6   -4  2  o 379.084 29.311  176.608   26.617  176.608   26.617  0.0000    0.0000  379.084 29.311  ?       ?       0.000000       29.31091 
1 1 1 6   -4  3  o 418.231 18.081  212.534   18.214  279.805   25.914  146.853   25.606  479.191 22.462  345.056 31.070  134.1358       38.33876 
1 1 1 6   -4  4  o 491.059 17.825  292.831   21.097  300.381   27.686  282.377   32.579  496.344 23.168  480.034 28.237  16.30975       36.52494 
1 1 1 6   -4  5  o 530.026 38.976  348.787   49.525  0.0000    0.0000  348.787   49.525  ?       ?       530.026 38.976  0.000000       38.97613 
1 1 1 6   -4  6  o 374.375 17.508  170.401   15.780  176.730   19.860  159.563   25.989  380.560 21.706  359.685 30.208  20.87473       37.19753 
1 1 1 6   -4  7  o 513.120 26.440  322.592   32.644  331.699   46.165  313.485   46.165  516.621 37.264  501.720 38.405  14.90155       53.51210 
1 1 1 6   -4  8  o 184.709 19.972  41.978    8.7649  41.978    8.7649  0.0000    0.0000  184.709 19.972  ?       ?       0.000000       19.97241 
1 1 1 6   -4  9  o 167.293 15.723  34.264    6.2760  39.160    7.6832  24.450    10.879  178.570 18.070  137.955 33.091  40.61540       37.70347 
1 1 1 6   -4  10 o 214.303 10.585  55.723    5.4594  55.069    6.3185  57.650    10.844  212.841 12.349  216.397 21.022  -3.556335      24.38062 
1 1 1 6   -4  11 o 399.912 21.717  195.897   20.888  209.857   29.525  181.908   29.556  411.328 29.937  381.940 32.357  29.38773       44.08178 
1 1 1 6   -4  12 o 312.707 26.295  120.767   19.667  0.0000    0.0000  120.767   19.667  ?       ?       312.707 26.295  0.000000       26.29473 
1 1 1 6   -4  13 o 197.378 14.589  47.486    6.9027  50.920    9.7067  43.973    9.8181  203.597 20.006  188.699 21.961  14.89809       29.70752 
1 1 1 6   -4  14 o 221.038 15.435  59.496    8.1850  61.757    11.303  57.002    11.869  224.388 21.112  215.129 23.220  9.258957       31.38272 
1 1 1 6   -4  15 o 733.472 41.489  666.371   73.168  666.371   73.168  0.0000    0.0000  733.472 41.489  ?       ?       0.000000       41.48904 
1 1 1 6   -4  16 o 307.602 18.524  115.071   13.693  112.911   18.815  117.504   19.965  303.605 25.917  309.577 26.983  -5.972168      37.41297 
1 1 1 6   -4  17 o 679.784 33.969  565.964   55.572  547.023   77.835  585.660   79.370  663.168 48.960  686.613 48.187  -23.44470      68.69572 
1 1 1 6   -4  18 o 606.916 44.900  456.905   65.324  0.0000    0.0000  456.905   65.324  ?       ?       606.916 44.900  0.000000       44.90016 
1 1 1 6   -4  19 o 559.740 28.824  383.143   38.820  362.089   53.850  405.924   56.014  540.324 41.601  572.553 40.790  -32.22876      58.26213 
1 1 1 6   -4  20 o 330.714 16.724  132.890   13.310  128.822   16.133  141.561   23.552  325.038 20.666  339.205 29.039  -14.16748      35.64183 
1 1 1 6   -4  21 o 567.298 32.378  396.195   44.161  396.195   44.161  0.0000    0.0000  567.298 32.378  ?       ?       0.000000       32.37805 
1 1 1 6   -4  22 o 351.462 29.225  152.407   24.573  152.407   24.573  0.0000    0.0000  351.462 29.225  ?       ?       0.000000       29.22453 
1 1 1 6   -4  23 o 260.310 18.489  82.795    11.544  78.258    15.421  88.577    17.410  251.597 25.751  267.445 27.348  -15.84808      37.56372 
1 1 1 6   -4  24 o 209.237 29.887  55.087    14.669  0.0000    0.0000  55.087    14.669  ?       ?       209.237 29.887  0.000000       29.88692 
1 1 1 6   -4  25 o 68.920  24.070  5.2321    4.9272  7.0413    6.1455  1.9760    8.2446  78.568  26.908  71.167  29.440  7.401268       39.88467 
1 1 1 6   -4  26 o 104.424 24.606  14.003    6.1007  14.135    7.3503  13.711    10.937  104.775 28.368  106.509 35.906  -1.734772      45.75956 
1 1 1 6   -4  27 o 94.836  28.449  11.453    7.0297  11.453    7.0297  0.0000    0.0000  94.836  28.449  ?       ?       0.000000       28.44906 
1 1 1 6   -4  28 o 229.162 23.389  66.090    12.759  66.282    13.230  63.544    48.206  229.138 24.286  197.965 74.383  31.17281       78.24702 
1 1 1 6   -4  29 o 372.794 24.744  175.705   22.144  180.831   28.640  168.085   34.918  372.537 32.158  350.180 42.149  22.35773       53.01543 
1 1 1 6   -4  30 o 105.262 34.681  14.559    10.215  0.0000    0.0000  14.559    10.215  ?       ?       105.262 34.681  0.000000       34.68124 
1 1 1 6   -4  31 o 127.332 21.344  20.950    6.3294  24.456    7.6631  13.423    11.228  136.671 24.105  102.087 36.276  34.58437       43.55468 
1 1 1 6   -4  32 o 110.557 22.293  16.102    5.7446  20.035    6.8858  7.0966    10.419  122.893 24.070  85.157  33.862  37.73622       41.54523 
1 1 1 6   -4  33 o 83.084  24.556  9.2347    5.2679  9.2347    5.2679  0.0000    0.0000  83.084  24.556  ?       ?       0.000000       24.55566 
1 1 1 6   -4  34 o 80.081  22.926  8.5948    4.6578  11.177    5.3114  -0.0045   9.6920  90.735  23.914  68.469  30.160  22.26617       38.49009 
1 1 1 6   -3  0  o 533.417 21.323  346.168   27.404  369.851   38.781  322.547   38.730  549.508 29.339  512.495 31.454  37.01215       43.01299 
1 1 1 6   -3  1  o 402.724 23.509  197.915   22.758  197.915   22.758  0.0000    0.0000  402.724 23.509  ?       ?       0.000000       23.50927 
1 1 1 6   -3  2  o 397.751 17.078  192.086   16.362  229.485   20.705  129.902   26.699  434.406 19.794  323.620 34.714  110.7863       39.96103 
1 1 1 6   -3  3  o 373.549 15.363  169.276   13.825  165.790   25.452  170.734   16.466  367.369 28.930  374.778 18.253  -7.409576      34.20730 
1 1 1 6   -3  4  o 524.279 29.831  337.064   37.603  0.0000    0.0000  337.064   37.603  ?       ?       524.279 29.831  0.000000       29.83141 
1 1 1 6   -3  5  o 391.067 18.083  185.900   17.027  191.896   27.956  182.363   21.468  395.092 29.522  386.470 23.114  8.622223       37.49440 
1 1 1 6   -3  6  o 268.760 14.230  87.716    9.2003  97.823    15.559  82.282    11.409  282.573 23.006  259.757 18.310  22.81644       29.40257 
1 1 1 6   -3  7  o 149.644 11.071  27.236    3.9712  28.313    4.4047  22.558    9.1796  152.485 12.063  133.182 29.343  19.30293       31.72555 
1 1 1 6   -3  8  o 191.320 20.113  45.009    9.1512  45.009    9.1512  0.0000    0.0000  191.320 20.113  ?       ?       0.000000       20.11291 
1 1 1 6   -3  9  o 545.660 27.947  366.536   36.694  370.103   51.874  362.963   51.912  542.938 39.853  537.416 40.304  5.522034       56.68058 
1 1 1 6   -3  10 o 67.705  14.623  5.7753    2.3202  6.9201    3.5137  4.8902    3.0896  74.037  19.421  63.037  18.849  10.99980       27.06369 
1 1 1 6   -3  11 o 183.106 20.157  41.363    8.7636  0.0000    0.0000  41.363    8.7636  ?       ?       183.106 20.157  0.000000       20.15739 
1 1 1 6   -3  12 o 255.516 16.195  79.611    9.9390  82.366    13.987  76.801    14.126  258.706 22.622  249.503 23.736  9.203094       32.78959 
1 1 1 6   -3  13 o 362.436 20.227  160.362   17.628  171.057   24.786  149.414   25.077  372.567 27.756  347.398 30.199  25.16870       41.01684 
1 1 1 6   -3  14 o 54.230  19.620  2.9534    3.3005  2.9534    3.3005  0.0000    0.0000  54.230  19.620  ?       ?       0.000000       19.62011 
1 1 1 6   -3  15 o 823.396 40.674  837.975   80.605  828.268   113.448 847.871   114.544 808.635 58.508  818.283 58.365  -9.647705      82.64119 
1 1 1 6   -3  16 o 238.285 16.396  69.067    9.3748  72.372    12.692  65.100    13.906  243.247 21.846  230.026 25.468  13.22101       33.55335 
1 1 1 6   -3  17 o 453.887 35.822  253.538   38.936  0.0000    0.0000  253.538   38.936  ?       ?       453.887 35.822  0.000000       35.82221 
1 1 1 6   -3  18 o 72.743  18.516  6.6591    3.2596  5.1313    4.1156  9.2305    5.3394  66.651  22.016  86.098  24.513  -19.44621      32.94793 
1 1 1 6   -3  19 o 1062.72 51.730  1413.81   132.324 1339.01   185.822 1490.75   188.475 1013.00 76.548  1072.44 73.234  -59.44794      105.9379 
1 1 1 6   -3  20 o 388.971 21.991  184.511   20.567  173.628   27.832  197.600   30.525  375.389 30.986  400.406 31.839  -25.01678      44.42821 
1 1 1 6   -3  21 o 265.611 24.264  86.677    15.387  86.677    15.387  0.0000    0.0000  265.611 24.264  ?       ?       0.000000       24.26370 
1 1 1 6   -3  22 o 441.023 24.849  238.234   26.350  236.920   35.419  239.863   39.433  437.126 33.825  438.494 37.612  -1.368195      50.58435 
1 1 1 6   -3  23 o 447.539 24.279  245.645   26.135  228.770   34.981  266.964   39.318  428.565 34.090  462.576 35.478  -34.01190      49.20176 
1 1 1 6   -3  24 o 104.685 32.883  13.543    9.2579  0.0000    0.0000  13.543    9.2579  ?       ?       104.685 32.883  0.000000       32.88254 
1 1 1 6   -3  25 o 305.647 20.063  114.813   14.722  122.468   18.766  102.561   23.742  314.220 24.942  283.460 35.468  30.76099       43.36013 
1 1 1 6   -3  26 o 527.449 29.754  349.389   37.735  360.781   50.261  334.673   57.126  528.142 39.709  501.237 47.785  26.90466       62.13075 
1 1 1 6   -3  27 o 559.068 42.913  415.553   57.478  415.553   57.478  0.0000    0.0000  559.068 42.913  ?       ?       0.000000       42.91273 
1 1 1 6   -3  28 o 399.403 25.002  200.869   23.987  218.577   31.133  175.001   37.629  411.751 31.560  357.199 44.604  54.55225       54.64036 
1 1 1 6   -3  29 o 144.863 35.692  28.727    12.400  0.0000    0.0000  28.727    12.400  ?       ?       144.863 35.692  0.000000       35.69179 
1 1 1 6   -3  30 o 244.742 19.723  75.246    11.555  78.634    14.490  69.330    19.149  247.626 24.562  224.735 36.549  22.89081       44.03532 
1 1 1 6   -3  31 o 66.747  21.948  5.5005    4.0918  6.2600    4.7289  3.2377    8.1623  71.087  23.604  71.376  29.387  -0.2892456     37.69236 
1 1 1 6   -3  32 o 158.809 22.791  32.912    8.4882  32.912    8.4882  0.0000    0.0000  158.809 22.791  ?       ?       0.000000       22.79140 
1 1 1 6   -3  33 f 47.714  19.611  1.2108    3.6267  -1.3054   4.1095  10.072    7.7117  43.196  19.298  87.356  30.135  -44.15924      35.78400 
1 1 1 6   -2  0  o 545.761 26.065  363.608   34.244  363.608   34.244  0.0000    0.0000  545.761 26.065  ?       ?       0.000000       26.06470 
1 1 1 6   -2  1  o 160.411 8.3917  31.175    3.2385  37.880    4.6197  24.696    4.5413  176.672 10.884  142.242 13.382  34.43045       17.24882 
1 1 1 6   -2  2  o 640.591 24.890  500.185   38.419  508.331   46.471  482.596   68.290  644.405 29.953  622.088 45.791  22.31708       54.71721 
1 1 1 6   -2  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  8  o 257.025 16.027  80.450    9.8954  82.141    13.977  78.751    14.012  258.616 22.613  253.070 23.191  5.546570       32.39088 
1 1 1 6   -2  9  o 211.801 14.642  54.668    7.4409  60.193    10.557  49.214    10.489  221.440 19.962  199.637 22.134  21.80310       29.80605 
1 1 1 6   -2  10 o 664.884 49.173  567.765   78.373  0.0000    0.0000  567.765   78.373  ?       ?       664.884 49.173  0.000000       49.17269 
1 1 1 6   -2  11 o 416.147 32.196  215.640   32.095  212.469   45.383  218.813   45.397  406.131 47.162  412.633 46.372  -6.502197      66.14037 
1 1 1 6   -2  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -2  16 o 399.616 30.661  195.841   29.354  0.0000    0.0000  195.841   29.354  ?       ?       399.616 30.661  0.000000       30.66052 
1 1 1 6   -2  17 o 738.601 42.530  673.352   75.517  565.802   129.287 729.046   93.038  656.551 83.448  765.172 50.649  -108.6206      97.61638 
1 1 1 6   -2  18 o 824.957 39.719  838.699   78.874  821.055   110.236 857.206   112.902 807.593 56.904  825.184 57.023  -17.59180      80.55843 
1 1 1 6   -2  19 o 159.641 15.270  31.140    5.8136  35.753    7.5436  24.394    9.1231  170.703 18.605  138.970 28.158  31.73291       33.74934 
1 1 1 6   -2  20 o 584.504 41.474  425.166   58.145  425.166   58.145  0.0000    0.0000  584.504 41.474  ?       ?       0.000000       41.47371 
1 1 1 6   -2  21 o 731.237 36.837  661.972   64.822  655.274   89.596  669.330   93.900  718.743 51.985  725.053 54.032  -6.310120      74.97939 
1 1 1 6   -2  22 o 359.831 21.112  158.198   18.259  157.059   23.927  159.786   28.255  356.912 27.992  358.571 33.009  -1.658905      43.27975 
1 1 1 6   -2  23 o 425.912 36.479  227.419   37.149  0.0000    0.0000  227.419   37.149  ?       ?       425.912 36.479  0.000000       36.47927 
1 1 1 6   -2  24 o 111.680 16.713  15.508    4.3677  15.848    5.3248  14.809    7.6361  112.202 20.409  107.566 28.823  4.636055       35.31726 
1 1 1 6   -2  25 o 56.276  20.132  3.3173    3.4635  11.598    4.4741  -9.0652   5.4712  95.582  20.031  38.816  18.816  56.76609       27.48189 
1 1 1 6   -2  26 o 496.723 42.288  323.752   50.231  323.752   50.231  0.0000    0.0000  496.723 42.288  ?       ?       0.000000       42.28832 
1 1 1 6   -2  27 o 295.195 26.353  110.068   18.584  119.462   19.768  38.635    54.512  307.331 26.914  177.835 74.790  129.4955       79.48546 
1 1 1 6   -2  28 o 153.950 17.319  29.525    6.3254  23.427    7.8095  41.156    10.785  134.631 24.945  179.186 25.664  -44.55492      35.78957 
1 1 1 6   -2  29 o 108.797 32.838  15.811    9.3450  0.0000    0.0000  15.811    9.3450  ?       ?       108.797 32.838  0.000000       32.83791 
1 1 1 6   -2  30 o 161.078 17.441  32.568    6.6743  34.011    8.1203  29.564    11.718  163.251 21.096  146.217 33.861  17.03342       39.89542 
1 1 1 6   -2  31 o 174.630 18.774  38.669    7.7909  48.534    9.3892  16.863    13.959  195.127 20.224  111.374 40.343  83.75296       45.12802 
1 1 1 6   -2  32 o 78.622  24.052  8.1283    4.9904  8.1283    4.9904  0.0000    0.0000  78.622  24.052  ?       ?       0.000000       24.05173 
1 1 1 6   -2  33 o 119.599 18.384  18.475    5.1384  21.811    6.0649  9.9879    9.6733  129.391 20.064  89.224  33.363  40.16639       38.93124 
1 1 1 6   -1  0  o 739.034 23.933  664.915   42.645  740.571   56.183  562.078   65.502  778.149 29.962  674.066 40.437  104.0829       50.32746 
1 1 1 6   -1  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -1  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -1  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -1  4  o 251.766 11.213  76.802    6.7986  77.507    9.6088  76.095    9.6205  252.455 15.845  250.115 16.016  2.339661       22.52998 
1 1 1 6   -1  5  o 327.386 13.680  129.965   10.788  129.015   20.174  130.346   12.768  324.293 25.984  327.572 16.195  -3.278870      30.61775 
1 1 1 6   -1  6  o 264.473 22.886  85.761    14.469  85.761    14.469  0.0000    0.0000  264.473 22.886  ?       ?       0.000000       22.88647 
1 1 1 6   -1  7  o 214.961 14.424  56.234    7.4425  59.625    10.516  52.830    10.535  220.588 19.962  207.295 21.356  13.29361       29.23248 
1 1 1 6   -1  8  o 630.062 31.693  490.038   48.055  520.093   67.946  459.960   67.973  642.628 44.062  602.383 47.114  40.24548       64.50681 
1 1 1 6   -1  9  o 401.056 31.050  199.674   29.830  0.0000    0.0000  199.674   29.830  ?       ?       401.056 31.050  0.000000       31.05042 
1 1 1 6   -1  10 o 354.083 19.751  153.275   16.817  170.173   23.780  136.371   23.785  371.267 26.709  331.127 30.081  40.14044       40.22704 
1 1 1 6   -1  11 o 334.252 18.954  136.482   15.232  149.499   21.555  123.496   21.529  348.162 25.828  315.487 28.575  32.67584       38.51782 
1 1 1 6   -1  12 o 303.017 20.524  112.365   14.926  113.012   18.214  111.042   26.045  302.872 25.136  296.710 37.172  6.161865       44.87260 
1 1 1 6   -1  13 o 260.702 23.013  83.455    14.336  83.455    14.336  0.0000    0.0000  260.702 23.013  ?       ?       0.000000       23.01293 
1 1 1 6   -1  14 o 396.869 21.333  191.912   20.364  159.660   28.291  226.592   29.337  359.450 32.967  429.863 28.428  -70.41281      43.53168 
1 1 1 6   -1  15 o 306.034 18.207  113.895   13.392  99.941    18.293  130.010   19.658  285.292 26.875  326.013 25.171  -40.72131      36.82200 
1 1 1 6   -1  16 o 966.531 68.145  1188.50   157.992 0.0000    0.0000  1188.50   157.992 ?       ?       966.531 68.145  0.000000       68.14451 
1 1 1 6   -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -1  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   -1  19 o 325.051 36.538  131.492   28.177  131.492   28.177  0.0000    0.0000  325.051 36.538  ?       ?       0.000000       36.53820 
1 1 1 6   -1  20 o 606.580 30.979  452.007   45.216  448.369   61.909  456.165   66.195  599.311 43.075  603.241 45.794  -3.929565      62.86965 
1 1 1 6   -1  21 f 362.652 21.135  160.558   18.424  166.998   24.150  151.590   28.498  368.511 27.339  349.149 34.248  19.36139       43.82205 
1 1 1 6   -1  22 o 83.518  27.520  8.1927    6.4321  0.0000    0.0000  8.1927    6.4321  ?       ?       83.518  27.520  0.000000       27.51995 
1 1 1 6   -1  23 o 151.671 15.806  28.246    5.7028  31.941    7.0251  21.105    9.7654  160.940 18.411  128.086 31.742  32.85342       36.69508 
1 1 1 6   -1  24 o 327.342 21.473  131.827   16.876  145.818   21.615  109.980   27.011  342.767 26.321  292.383 39.256  50.38409       47.26384 
1 1 1 6   -1  25 o 307.440 27.359  118.330   20.095  118.330   20.095  0.0000    0.0000  307.440 27.359  ?       ?       0.000000       27.35913 
1 1 1 6   -1  26 o 34.605  15.051  -0.3905   2.3468  1.3615    2.8653  -3.9609   4.0903  44.914  17.791  38.135  17.838  6.779736       25.19340 
1 1 1 6   -1  27 o 115.724 19.998  16.994    5.3850  22.567    6.7107  6.9148    9.0245  133.309 21.589  84.245  32.063  49.06393       38.65410 
1 1 1 6   -1  28 o 161.719 33.932  35.187    12.825  0.0000    0.0000  35.187    12.825  ?       ?       161.719 33.932  0.000000       33.93182 
1 1 1 6   -1  29 o 275.364 22.519  96.025    14.840  109.410   18.958  74.848    23.845  290.934 27.310  227.762 44.961  63.17116       52.60600 
1 1 1 6   -1  30 o 289.677 23.040  107.343   15.980  126.750   20.538  77.568    25.440  311.185 27.624  225.708 48.154  85.47662       55.51520 
1 1 1 6   -1  31 o 105.708 21.705  14.694    5.3537  14.694    5.3537  0.0000    0.0000  105.708 21.705  ?       ?       0.000000       21.70542 
1 1 1 6   -1  32 o 162.806 18.162  33.803    7.0170  43.532    8.7140  15.859    11.835  184.023 19.932  106.024 37.283  77.99907       42.27667 
1 1 1 6   -1  33 o 96.350  30.945  12.957    8.1604  0.0000    0.0000  12.957    8.1604  ?       ?       96.350  30.945  0.000000       30.94468 
1 1 1 6   0   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   0   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   0   2  o 495.645 27.207  300.345   32.432  0.0000    0.0000  300.345   32.432  ?       ?       495.645 27.207  0.000000       27.20749 
1 1 1 6   0   3  o 463.551 18.387  260.994   20.537  256.010   29.015  265.996   29.071  457.605 26.376  466.575 25.910  -8.969269      36.97310 
1 1 1 6   0   4  o 117.287 8.7635  16.716    2.4635  16.461    4.4213  16.831    2.9667  115.428 16.321  117.515 10.570  -2.086884      19.44421 
1 1 1 6   0   5  o 576.588 32.810  409.144   45.483  409.144   45.483  0.0000    0.0000  576.588 32.810  ?       ?       0.000000       32.80960 
1 1 1 6   0   6  o 253.141 12.785  77.759    7.7879  78.107    9.6167  77.095    13.275  253.361 15.800  250.745 22.157  2.616959       27.21366 
1 1 1 6   0   7  o 211.070 11.746  54.082    5.9619  52.208    7.2723  57.921    10.411  207.043 14.643  217.332 20.070  -10.28847      24.84384 
1 1 1 6   0   8  o 273.143 33.848  93.548    21.843  0.0000    0.0000  93.548    21.843  ?       ?       273.143 33.848  0.000000       33.84823 
1 1 1 6   0   9  o 491.566 25.437  297.003   30.085  312.744   42.542  281.256   42.551  500.310 35.450  473.359 37.541  26.95081       51.63395 
1 1 1 6   0   10 o 243.374 15.523  72.226    9.0734  80.730    12.850  63.770    12.813  256.349 20.945  227.033 23.727  29.31598       31.64969 
1 1 1 6   0   11 o 140.425 13.078  24.105    4.3827  25.716    6.0642  22.344    6.3412  144.349 17.776  133.939 20.241  10.41006       26.93888 
1 1 1 6   0   12 o 352.661 27.929  153.445   23.585  153.445   23.585  0.0000    0.0000  352.661 27.929  ?       ?       0.000000       27.92925 
1 1 1 6   0   13 o 141.732 13.521  24.540    4.5705  19.897    6.1450  30.289    6.8376  126.300 20.882  156.914 18.398  -30.61375      27.83089 
1 1 1 6   0   14 o 1007.08 49.458  1266.36   119.880 1049.99   168.858 1486.23   170.221 894.009 79.048  1077.74 65.734  -183.7336      102.8083 
1 1 1 6   0   15 o 1247.21 93.259  2067.65   278.775 0.0000    0.0000  2067.65   278.775 ?       ?       1247.21 93.259  0.000000       93.25864 
1 1 1 6   0   16 f 126.674 14.299  19.657    4.2966  17.735    5.4601  22.784    6.9628  119.425 19.618  135.316 22.074  -15.89165      29.53179 
1 1 1 6   0   17 o 497.987 27.237  302.795   32.622  221.741   44.660  395.505   47.764  421.615 44.549  567.360 35.042  -145.7447      56.67883 
1 1 1 6   0   18 o 55.872  19.033  3.4818    3.0738  3.4818    3.0738  0.0000    0.0000  55.872  19.033  ?       ?       0.000000       19.03277 
1 1 1 6   0   19 o 205.332 15.925  51.389    7.8328  50.598    9.9444  52.681    12.713  203.079 20.566  206.273 26.113  -3.194473      33.23951 
1 1 1 6   0   20 o 206.020 28.840  52.904    13.952  60.555    16.158  30.478    27.664  220.107 31.287  162.333 57.009  57.77374       65.02950 
1 1 1 6   0   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   0   22 o 656.332 39.348  540.106   62.062  540.927   100.422 539.599   78.942  635.714 66.410  648.053 50.864  -12.33923      83.65017 
1 1 1 6   0   23 o 119.947 16.032  17.798    4.5264  15.440    5.6022  22.233    7.6819  110.488 21.777  132.475 24.934  -21.98730      33.10480 
1 1 1 6   0   24 o 144.653 20.217  26.097    6.8677  26.097    6.8677  0.0000    0.0000  144.653 20.217  ?       ?       0.000000       20.21690 
1 1 1 6   0   25 o 267.958 22.904  89.248    14.675  82.933    23.462  93.306    18.809  251.034 40.057  271.672 29.131  -20.63747      49.52995 
1 1 1 6   0   26 o 160.542 16.168  31.857    6.1811  33.054    7.5576  29.438    10.742  162.682 19.640  149.952 30.707  12.72963       36.45025 
1 1 1 6   0   27 o 251.092 35.742  83.566    21.055  0.0000    0.0000  83.566    21.055  ?       ?       251.092 35.742  0.000000       35.74179 
1 1 1 6   0   28 o 66.677  18.477  5.6750    3.0770  6.1904    3.4557  3.7018    6.7610  69.623  19.686  68.890  27.315  0.7327347      33.66980 
1 1 1 6   0   29 o 152.984 15.921  29.196    5.7943  31.996    7.0189  23.205    10.267  159.325 18.597  130.004 32.737  29.32112       37.65034 
1 1 1 6   0   30 o 121.037 20.228  18.907    5.7025  18.907    5.7025  0.0000    0.0000  121.037 20.228  ?       ?       0.000000       20.22803 
1 1 1 6   0   31 o 105.711 16.779  14.268    4.1394  12.589    4.7842  19.268    8.2559  97.819  20.894  118.065 29.143  -20.24616      35.85876 
1 1 1 6   0   32 o 59.785  18.036  4.5785    2.8195  5.4091    3.2138  1.8028    5.8747  64.621  19.200  59.275  24.714  5.346169       31.29577 
1 1 1 6   1   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   1   1  o 797.334 56.340  803.312   107.754 0.0000    0.0000  803.312   107.754 ?       ?       797.334 56.340  0.000000       56.34013 
1 1 1 6   1   2  o 422.149 16.786  216.284   17.074  216.186   20.468  216.508   30.957  421.551 20.170  419.726 30.763  1.825195       36.78630 
1 1 1 6   1   3  o 218.957 9.8340  58.067    5.1851  58.447    7.2966  57.681    7.3697  219.311 13.852  217.838 14.089  1.472427       19.75769 
1 1 1 6   1   4  o 192.566 18.022  45.365    8.2813  45.365    8.2813  0.0000    0.0000  192.566 18.022  ?       ?       0.000000       18.02250 
1 1 1 6   1   5  o 248.234 12.075  74.731    7.2148  78.083    8.9211  68.394    12.267  253.481 14.640  236.162 21.759  17.31911       26.22594 
1 1 1 6   1   6  o 91.236  10.951  10.213    2.3640  11.336    3.3111  9.0453    3.3762  95.611  14.824  84.848  17.074  10.76292       22.61093 
1 1 1 6   1   7  o 519.841 37.989  337.221   47.348  0.0000    0.0000  337.221   47.348  ?       ?       519.841 37.989  0.000000       37.98893 
1 1 1 6   1   8  o 412.040 21.707  207.745   21.517  214.440   30.432  201.051   30.429  415.946 30.517  402.311 31.581  13.63528       43.91695 
1 1 1 6   1   9  o 342.890 19.056  143.638   15.713  148.311   22.195  138.942   22.249  346.471 26.741  334.985 27.760  11.48566       38.54472 
1 1 1 6   1   10 o 353.495 19.535  152.720   16.606  145.136   23.435  160.368   23.535  342.158 28.632  360.204 27.266  -18.04599      39.53803 
1 1 1 6   1   11 o 546.305 40.280  375.184   52.753  375.184   52.753  0.0000    0.0000  546.305 40.280  ?       ?       0.000000       40.28039 
1 1 1 6   1   12 o 113.082 12.868  15.682    3.4506  16.622    4.6696  14.551    5.1215  115.786 17.229  107.627 20.458  8.158905       26.74611 
1 1 1 6   1   13 o 444.889 34.014  244.318   36.257  247.396   49.945  240.888   52.717  443.183 47.416  435.826 51.069  7.357269       69.68737 
1 1 1 6   1   14 o 428.028 34.095  225.593   34.941  0.0000    0.0000  225.593   34.941  ?       ?       428.028 34.095  0.000000       34.09492 
1 1 1 6   1   15 o 446.559 24.712  243.018   26.538  167.199   36.358  329.461   38.823  366.510 41.839  518.836 31.137  -152.3252      52.15362 
1 1 1 6   1   16 o 387.865 22.324  183.179   20.816  128.868   28.013  250.142   31.105  322.406 36.638  452.318 28.631  -129.9115      46.49821 
1 1 1 6   1   17 o 409.335 39.437  207.895   38.491  207.895   38.491  0.0000    0.0000  409.335 39.437  ?       ?       0.000000       39.43678 
1 1 1 6   1   18 o 435.430 30.714  233.001   32.080  189.372   39.010  324.146   56.383  389.142 42.197  508.637 46.427  -119.4950      62.73827 
1 1 1 6   1   19 o 236.143 17.053  67.966    9.6564  46.859    12.081  105.306   16.069  194.243 26.449  293.293 22.874  -99.04977      34.96809 
1 1 1 6   1   20 f 128.316 26.506  20.845    7.9392  0.0000    0.0000  20.845    7.9392  ?       ?       128.316 26.506  0.000000       26.50574 
1 1 1 6   1   21 o 385.657 21.649  181.826   20.076  183.592   26.172  179.300   31.292  385.829 28.294  379.306 34.550  6.523132       44.65701 
1 1 1 6   1   22 o 258.535 18.034  81.735    11.185  104.779   14.390  46.556    17.780  292.365 20.517  189.266 40.156  103.0980       45.09384 
1 1 1 6   1   23 o 638.465 77.177  588.915   116.550 588.915   116.550 0.0000    0.0000  638.465 77.177  ?       ?       0.000000       77.17702 
1 1 1 6   1   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   1   25 o 197.389 18.446  48.197    8.6883  55.092    11.727  39.806    12.936  209.633 23.579  175.035 31.783  34.59740       39.57474 
1 1 1 6   1   26 o 309.720 30.372  123.077   22.419  0.0000    0.0000  123.077   22.419  ?       ?       309.720 30.372  0.000000       30.37230 
1 1 1 6   1   27 o 70.884  16.686  6.4242    2.8077  7.4485    3.1722  2.7184    6.0334  76.261  17.588  63.780  25.631  12.48100       31.08513 
1 1 1 6   1   28 o 178.420 17.609  39.765    7.4861  44.699    10.044  33.599    11.229  187.291 22.674  158.701 30.414  28.59071       37.93573 
1 1 1 6   1   29 o 464.212 53.775  336.017   59.154  336.017   59.154  0.0000    0.0000  464.212 53.775  ?       ?       0.000000       53.77540 
1 1 1 6   1   30 o 241.815 19.090  73.989    11.054  85.394    14.688  59.089    16.788  256.579 23.990  205.176 35.156  51.40359       42.56152 
1 1 1 6   1   31 o 92.561  15.949  10.967    3.4353  11.228    4.0800  10.332    6.3677  92.749  18.864  87.639  27.232  5.109543       33.12789 
1 1 1 6   1   32 o 80.514  29.295  8.0022    7.3721  0.0000    0.0000  8.0022    7.3721  ?       ?       80.514  29.295  0.000000       29.29523 
1 1 1 6   2   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   2   1  o 470.828 18.334  269.233   20.800  277.570   24.984  250.404   37.547  477.490 21.730  450.439 34.796  27.05103       41.02408 
1 1 1 6   2   2  o 197.172 10.167  47.122    4.8233  46.655    5.8950  48.067    8.3895  195.981 12.525  198.330 17.707  -2.349350      21.68925 
1 1 1 6   2   3  o 464.401 26.128  263.772   29.176  263.772   29.176  0.0000    0.0000  464.401 26.128  ?       ?       0.000000       26.12841 
1 1 1 6   2   4  o 410.525 18.436  204.933   18.225  210.560   29.524  201.468   23.166  413.747 29.755  406.059 23.735  7.687897       38.06190 
1 1 1 6   2   5  o 635.568 27.680  494.940   42.370  508.335   67.860  486.383   54.242  636.816 44.417  626.849 35.993  9.967041       57.17023 
1 1 1 6   2   6  o 106.407 10.748  13.837    2.7233  15.398    3.8280  12.237    3.8750  111.790 14.527  99.068  16.801  12.72221       22.21066 
1 1 1 6   2   7  o 563.695 41.203  399.792   55.686  0.0000    0.0000  399.792   55.686  ?       ?       563.695 41.203  0.000000       41.20299 
1 1 1 6   2   8  o 511.845 26.187  322.352   32.252  334.630   45.546  310.001   45.678  516.863 36.739  496.557 38.401  20.30634       53.14543 
1 1 1 6   2   9  o 396.639 21.000  192.560   20.038  184.432   28.288  200.744   28.387  385.157 30.675  402.379 29.425  -17.22284      42.50672 
1 1 1 6   2   10 o 337.125 26.782  140.362   21.619  140.362   21.619  0.0000    0.0000  337.125 26.782  ?       ?       0.000000       26.78205 
1 1 1 6   2   11 o 585.335 29.482  421.862   41.528  404.419   58.676  439.368   58.783  566.744 43.210  591.828 41.402  -25.08405      59.84340 
1 1 1 6   2   12 o 612.744 30.438  461.071   44.886  451.354   63.183  470.972   63.779  600.777 43.864  614.023 43.302  -13.24640      61.63712 
1 1 1 6   2   13 o 350.913 29.052  151.258   24.392  0.0000    0.0000  151.258   24.392  ?       ?       350.913 29.052  0.000000       29.05248 
1 1 1 6   2   14 o 353.406 19.909  151.897   16.918  147.348   22.875  157.390   25.137  346.866 27.542  358.228 29.321  -11.36215      40.22780 
1 1 1 6   2   15 o 485.729 30.514  288.702   35.602  297.539   57.901  283.330   45.145  487.761 49.871  479.023 39.384  8.737640       63.54756 
1 1 1 6   2   16 o 494.207 32.802  299.759   38.916  218.856   47.323  468.750   68.394  417.819 47.771  613.892 46.493  -196.0732      66.66113 
1 1 1 6   2   17 o 70.916  16.084  6.3339    2.6901  6.3339    2.6901  0.0000    0.0000  70.916  16.084  ?       ?       0.000000       16.08390 
1 1 1 6   2   18 o 291.894 22.256  104.194   15.565  82.861    18.711  152.132   28.048  258.487 30.574  350.564 33.549  -92.07706      45.39105 
1 1 1 6   2   19 o 486.083 53.235  301.629   61.452  0.0000    0.0000  301.629   61.452  ?       ?       486.083 53.235  0.000000       53.23515 
1 1 1 6   2   20 o 422.182 26.296  218.801   26.669  158.757   35.459  297.005   40.467  354.419 42.273  489.380 34.472  -134.9605      54.54631 
1 1 1 6   2   21 o 501.566 31.371  311.618   37.797  307.443   51.288  316.582   55.918  492.427 43.591  497.789 47.089  -5.361145      64.16786 
1 1 1 6   2   22 o 83.951  14.832  8.8108    2.8962  7.1555    3.3736  13.450    5.6475  75.153  18.676  102.772 23.301  -27.61882      29.86150 
1 1 1 6   2   23 o 429.073 29.311  229.948   30.180  229.948   30.180  0.0000    0.0000  429.073 29.311  ?       ?       0.000000       29.31101 
1 1 1 6   2   24 o 350.268 21.379  151.553   17.993  174.068   24.244  123.947   26.845  372.961 27.110  309.819 36.596  63.14243       45.54372 
1 1 1 6   2   25 o 294.983 28.366  110.450   19.952  0.0000    0.0000  110.450   19.952  ?       ?       294.983 28.366  0.000000       28.36612 
1 1 1 6   2   26 o 30.474  14.935  -7.2596   3.7238  -7.2596   3.7238  0.0000    0.0000  30.474  14.935  ?       ?       0.000000       14.93518 
1 1 1 6   2   27 o 240.776 28.305  75.046    16.140  75.046    16.140  0.0000    0.0000  240.776 28.305  ?       ?       0.000000       28.30492 
1 1 1 6   2   28 o 167.381 19.453  35.397    7.7147  35.397    7.7147  0.0000    0.0000  167.381 19.453  ?       ?       0.000000       19.45301 
1 1 1 6   2   29 o 159.672 16.214  31.952    6.1639  39.778    8.7146  24.116    8.7195  176.340 20.874  133.727 27.911  42.61250       34.85350 
1 1 1 6   2   30 o 142.081 19.565  25.924    6.5330  9.2568    12.303  32.469    7.7097  92.840  36.836  158.776 20.598  -65.93630      42.20378 
1 1 1 6   2   31 o 54.708  21.413  2.5966    4.1074  0.0000    0.0000  2.5966    4.1074  ?       ?       54.708  21.413  0.000000       21.41283 
1 1 1 6   3   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   3   1  o 574.523 21.630  401.699   29.948  393.525   36.077  419.815   53.708  567.511 26.404  582.350 38.416  -14.83850      46.61480 
1 1 1 6   3   2  o 350.781 25.688  150.782   21.603  150.782   21.603  0.0000    0.0000  350.781 25.688  ?       ?       0.000000       25.68763 
1 1 1 6   3   3  o 247.921 14.418  74.690    8.5928  74.690    8.5928  0.0000    0.0000  247.921 14.418  ?       ?       0.000000       14.41848 
1 1 1 6   3   4  o 408.220 18.052  202.675   17.747  201.719   22.290  204.331   29.331  406.350 22.813  407.221 30.046  -0.8714905     37.72519 
1 1 1 6   3   5  o 291.850 16.547  103.681   11.611  111.494   16.061  95.124    16.807  301.708 22.205  277.917 25.327  23.79086       33.68230 
1 1 1 6   3   6  o 449.068 33.307  250.512   35.853  0.0000    0.0000  250.512   35.853  ?       ?       449.068 33.307  0.000000       33.30680 
1 1 1 6   3   7  o 345.501 21.761  146.305   18.059  156.750   31.132  141.008   22.170  352.767 37.110  337.662 27.433  15.10443       46.14863 
1 1 1 6   3   8  o 224.903 14.181  61.611    7.6606  65.652    10.658  57.293    11.018  231.341 19.258  215.569 21.455  15.77205       28.83045 
1 1 1 6   3   9  o 303.537 36.527  116.284   26.230  116.284   26.230  0.0000    0.0000  303.537 36.527  ?       ?       0.000000       36.52678 
1 1 1 6   3   10 o 171.165 12.338  35.662    5.0644  36.453    7.0357  34.812    7.2958  172.408 17.130  168.259 18.252  4.148544       25.03140 
1 1 1 6   3   11 o 207.606 15.268  52.516    7.5991  48.511    12.519  54.853    9.5621  197.475 26.963  211.686 18.909  -14.21143      32.93267 
1 1 1 6   3   12 o 196.953 26.828  48.134    12.425  0.0000    0.0000  48.134    12.425  ?       ?       196.953 26.828  0.000000       26.82787 
1 1 1 6   3   13 o 66.436  18.235  5.5149    3.0131  0.0000    0.0000  5.5149    3.0131  ?       ?       66.436  18.235  0.000000       18.23510 
1 1 1 6   3   14 o 1068.35 126.286 1621.37   319.434 0.0000    0.0000  1621.37   319.434 ?       ?       1068.35 126.286 0.000000       126.2860 
1 1 1 6   3   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   3   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   3   17 o 578.268 69.735  436.416   95.392  0.0000    0.0000  436.416   95.392  ?       ?       578.268 69.735  0.000000       69.73472 
1 1 1 6   3   18 o 659.013 50.901  548.541   80.357  578.685   108.762 512.307   119.244 665.248 68.707  615.667 82.284  49.58051       107.1973 
1 1 1 6   3   19 o 75.513  28.736  4.9337    7.2482  0.0000    0.0000  4.9337    7.2482  ?       ?       75.513  28.736  0.000000       28.73634 
1 1 1 6   3   20 o 226.830 18.709  62.980    10.154  77.355    15.093  51.091    13.726  250.240 25.331  202.019 28.970  48.22087       38.48276 
1 1 1 6   3   21 o 243.544 22.031  73.067    12.814  64.866    14.930  95.994    24.965  227.987 27.693  274.328 38.774  -46.34087      47.64808 
1 1 1 6   3   22 o 164.202 20.783  33.503    8.0545  33.503    8.0545  0.0000    0.0000  164.202 20.783  ?       ?       0.000000       20.78279 
1 1 1 6   3   23 o 500.619 32.047  315.891   38.529  280.074   53.817  353.551   55.185  458.236 49.428  519.917 44.389  -61.68094      66.43378 
1 1 1 6   3   24 o 254.634 18.040  79.891    11.018  85.066    15.216  74.186    15.975  260.630 24.469  241.949 27.857  18.68089       37.07760 
1 1 1 6   3   25 o 57.135  19.688  3.6909    3.2913  0.0000    0.0000  3.6909    3.2913  ?       ?       57.135  19.688  0.000000       19.68783 
1 1 1 6   3   26 o 107.125 13.864  14.262    3.5015  18.098    4.6754  9.3626    5.2839  120.239 16.544  85.199  24.427  35.04003       29.50207 
1 1 1 6   3   27 o 174.559 22.301  38.840    9.1839  36.809    13.707  40.494    12.372  163.569 35.714  174.537 30.468  -10.96844      46.94448 
1 1 1 6   3   28 o 158.116 35.527  35.013    13.230  35.013    13.230  0.0000    0.0000  158.116 35.527  ?       ?       0.000000       35.52700 
1 1 1 6   3   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   3   30 f 120.370 20.834  18.944    5.8353  0.0000    0.0000  18.944    5.8353  ?       ?       120.370 20.834  0.000000       20.83379 
1 1 1 6   3   31 o 194.631 21.856  49.395    10.093  0.0000    0.0000  49.395    10.093  ?       ?       194.631 21.856  0.000000       21.85649 
1 1 1 6   4   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   1  o 506.364 18.894  311.660   23.058  325.256   27.526  279.682   42.215  516.653 22.120  474.916 37.113  41.73672       43.20477 
1 1 1 6   4   2  o 216.495 18.955  57.338    9.8074  57.338    9.8074  0.0000    0.0000  216.495 18.955  ?       ?       0.000000       18.95511 
1 1 1 6   4   3  o 552.045 28.116  373.922   37.349  381.795   52.112  365.606   53.556  553.653 39.241  540.824 41.331  12.82941       56.99216 
1 1 1 6   4   4  o 195.494 12.614  46.466    5.9215  48.965    7.9783  43.401    8.8359  200.188 16.659  187.893 19.775  12.29471       25.85642 
1 1 1 6   4   5  o 449.742 35.661  252.321   38.404  0.0000    0.0000  252.321   38.404  ?       ?       449.742 35.661  0.000000       35.66137 
1 1 1 6   4   6  o 327.430 18.572  130.904   14.621  139.676   19.822  120.437   21.654  336.859 24.542  311.407 29.141  25.45255       38.09842 
1 1 1 6   4   7  o 478.665 25.388  281.853   29.234  302.421   40.275  258.947   42.502  492.233 34.101  452.875 39.260  39.35739       52.00273 
1 1 1 6   4   8  o 131.060 14.568  21.095    4.5315  21.095    4.5315  0.0000    0.0000  131.060 14.568  ?       ?       0.000000       14.56758 
1 1 1 6   4   9  o 324.853 17.684  128.632   13.817  121.987   18.408  137.205   20.910  314.936 24.401  333.665 26.166  -18.72833      35.77809 
1 1 1 6   4   10 o 428.367 34.399  227.629   35.276  0.0000    0.0000  227.629   35.276  ?       ?       428.367 34.399  0.000000       34.39887 
1 1 1 6   4   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   4   21 o 236.328 29.470  70.140    16.450  70.140    16.450  0.0000    0.0000  236.328 29.470  ?       ?       0.000000       29.46955 
1 1 1 6   4   22 o 78.385  15.574  7.7411    2.8434  6.8548    4.0147  8.6331    4.0276  73.920  21.323  82.344  20.373  -8.423889      29.49079 
1 1 1 6   4   23 o 315.699 25.096  124.401   18.970  113.771   26.548  135.492   27.117  295.627 38.080  324.602 35.163  -28.97565      51.83158 
1 1 1 6   4   24 o 252.449 23.682  79.941    14.265  0.0000    0.0000  79.941    14.265  ?       ?       252.449 23.682  0.000000       23.68249 
1 1 1 6   4   25 o 196.070 15.022  47.351    7.0567  36.816    10.145  57.225    9.8220  169.410 25.603  214.380 19.180  -44.97006      31.99014 
1 1 1 6   4   26 o 132.936 13.427  21.840    4.2504  23.349    6.1658  20.473    5.8671  135.889 19.340  126.956 19.787  8.933197       27.66843 
1 1 1 6   4   27 o 119.829 20.276  18.427    5.6567  18.427    5.6567  0.0000    0.0000  119.829 20.276  ?       ?       0.000000       20.27597 
1 1 1 6   4   28 o 149.477 15.893  28.004    5.6476  23.649    7.1139  35.428    9.2876  134.666 22.687  164.752 24.060  -30.08551      33.06902 
1 1 1 6   4   29 o 142.086 27.024  27.247    8.9315  0.0000    0.0000  27.247    8.9315  ?       ?       142.086 27.024  0.000000       27.02429 
1 1 1 6   4   30 o 39.364  17.812  -1.7049   3.6292  0.0000    0.0000  -1.7049   3.6292  ?       ?       39.364  17.812  0.000000       17.81223 
1 1 1 6   5   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   1  o 316.569 25.654  123.128   19.439  123.128   19.439  0.0000    0.0000  316.569 25.654  ?       ?       0.000000       25.65390 
1 1 1 6   5   2  o 486.976 24.647  290.201   28.883  304.091   40.110  275.242   41.624  495.639 33.721  470.252 36.961  25.38696       50.03206 
1 1 1 6   5   3  o 321.740 15.758  125.878   12.203  123.690   14.960  130.228   21.095  318.293 19.563  324.975 27.135  -6.682098      33.45170 
1 1 1 6   5   4  o 181.831 44.787  43.276    19.530  0.0000    0.0000  43.276    19.530  ?       ?       181.831 44.787  0.000000       44.78749 
1 1 1 6   5   5  o 317.470 18.202  123.038   13.892  118.538   18.773  128.486   20.655  309.971 25.306  322.391 26.779  -12.41968      36.84400 
1 1 1 6   5   6  f 96.014  10.701  11.298    2.4385  10.540    3.2296  12.303    3.7191  92.003  15.061  99.394  16.045  -7.391129      22.00607 
1 1 1 6   5   7  o 82.810  13.795  8.5370    2.6610  8.5370    2.6610  0.0000    0.0000  82.810  13.795  ?       ?       0.000000       13.79526 
1 1 1 6   5   8  o 125.637 14.894  19.412    4.4298  19.412    4.4298  0.0000    0.0000  125.637 14.894  ?       ?       0.000000       14.89386 
1 1 1 6   5   9  o 328.116 18.803  131.233   14.832  129.429   19.612  133.645   22.671  324.588 25.225  329.001 28.834  -4.412933      38.31022 
1 1 1 6   5   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   5   27 o 96.934  25.153  12.518    5.9363  0.0000    0.0000  12.518    5.9363  ?       ?       96.934  25.153  0.000000       25.15255 
1 1 1 6   5   28 o 216.574 22.434  60.499    11.560  0.0000    0.0000  60.499    11.560  ?       ?       216.574 22.434  0.000000       22.43353 
1 1 1 6   5   29 o 35.761  15.176  0.1589    2.2779  0.0000    0.0000  0.1589    2.2779  ?       ?       35.761  15.176  0.000000       15.17606 
1 1 1 6   6   0  o 384.767 30.056  182.811   27.698  182.811   27.698  0.0000    0.0000  384.767 30.056  ?       ?       0.000000       30.05584 
1 1 1 6   6   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   2  o 305.475 18.461  113.875   13.551  110.797   18.900  117.132   19.440  299.609 26.399  308.121 26.387  -8.511108      37.32499 
1 1 1 6   6   3  o 224.718 18.233  61.836    9.8071  0.0000    0.0000  61.836    9.8071  ?       ?       224.718 18.233  0.000000       18.23340 
1 1 1 6   6   4  o 205.994 14.572  51.745    7.2000  55.605    10.076  47.717    10.292  212.692 19.852  196.448 22.082  16.24426       29.69411 
1 1 1 6   6   5  o 237.342 16.168  68.765    9.2088  71.531    12.774  65.771    13.288  240.928 22.211  230.480 24.243  10.44798       32.87912 
1 1 1 6   6   6  o 597.576 32.079  442.983   46.110  436.661   64.209  449.714   66.260  585.218 45.811  593.385 46.626  -8.166260      65.36562 
1 1 1 6   6   7  f 477.646 36.460  284.866   41.726  284.866   41.726  0.0000    0.0000  477.646 36.460  ?       ?       0.000000       36.45991 
1 1 1 6   6   8  o 142.606 12.135  24.792    4.1382  25.708    5.7567  23.812    5.9528  144.602 16.802  138.866 18.193  5.736267       24.76522 
1 1 1 6   6   9  o 564.247 33.373  392.026   45.258  388.143   54.004  401.188   82.955  558.940 40.290  557.406 62.732  1.533325       74.55612 
1 1 1 6   6   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   6   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   0  f 693.020 36.661  598.615   61.120  574.589   86.194  622.915   86.683  666.841 54.001  696.136 51.952  -29.29437      74.93406 
1 1 1 6   7   1  o 386.077 57.405  197.249   51.881  197.249   51.881  0.0000    0.0000  386.077 57.405  ?       ?       0.000000       57.40510 
1 1 1 6   7   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   3  o 664.039 33.112  548.340   52.917  595.041   74.968  501.968   74.704  682.893 45.736  623.699 50.031  59.19391       67.78555 
1 1 1 6   7   4  o 347.693 20.506  147.963   17.136  152.965   24.526  143.191   23.953  351.109 29.198  339.531 29.514  11.57776       41.51623 
1 1 1 6   7   5  o 258.062 17.364  81.323    10.755  86.622    15.525  76.434    14.913  264.901 24.555  248.549 25.201  16.35130       35.18596 
1 1 1 6   7   6  o 699.199 56.867  633.465   95.166  633.465   95.166  0.0000    0.0000  699.199 56.867  ?       ?       0.000000       56.86731 
1 1 1 6   7   7  o 394.700 22.515  190.346   21.365  184.199   30.625  196.173   29.821  385.528 33.227  398.532 31.244  -13.00327      45.60949 
1 1 1 6   7   8  o 32.514  11.170  1.1603    1.0593  -0.7333   1.9987  1.8998    1.2491  30.593  13.575  39.561  12.019  -8.968380      18.13162 
1 1 1 6   7   9  o 706.047 52.094  624.751   88.172  0.0000    0.0000  624.751   88.172  ?       ?       706.047 52.094  0.000000       52.09357 
1 1 1 6   7   10 o 204.965 15.441  51.128    7.5844  46.096    14.551  53.006    8.8872  191.745 32.598  208.438 17.832  -16.69240      37.15629 
1 1 1 6   7   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   7   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   0  o 84.067  13.709  8.7898    2.6865  11.289    4.1846  7.0378    3.5039  94.633  18.977  74.622  19.304  20.01020       27.07005 
1 1 1 6   8   1  o 632.736 35.426  500.161   53.900  0.0000    0.0000  500.161   53.900  ?       ?       632.736 35.426  0.000000       35.42613 
1 1 1 6   8   2  o 273.473 25.268  92.476    16.494  98.546    35.065  90.751    18.691  271.277 55.416  269.836 29.154  1.441528       62.61679 
1 1 1 6   8   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   4  o 625.402 32.273  484.354   48.563  479.533   69.444  488.969   67.937  613.560 47.244  620.659 45.659  -7.098633      65.70210 
1 1 1 6   8   5  o 379.973 32.075  179.016   29.149  179.016   29.149  0.0000    0.0000  379.973 32.075  ?       ?       0.000000       32.07450 
1 1 1 6   8   6  o 698.139 40.939  606.656   68.698  598.781   117.171 610.781   84.804  671.867 73.431  694.862 50.905  -22.99542      89.34965 
1 1 1 6   8   7  o 300.704 20.728  110.316   14.956  104.563   25.155  113.462   18.601  289.399 36.838  304.158 25.568  -14.75854      44.84116 
1 1 1 6   8   8  o 422.983 31.749  219.747   32.185  0.0000    0.0000  219.747   32.185  ?       ?       422.983 31.749  0.000000       31.74925 
1 1 1 6   8   9  o 140.197 12.414  23.951    4.1582  22.845    7.0770  24.533    5.1388  135.439 22.428  141.569 15.277  -6.130173      27.13654 
1 1 1 6   8   10 o 426.257 22.297  221.066   22.866  216.251   34.337  224.903   30.651  419.345 34.213  428.639 29.804  -9.294342      45.37449 
1 1 1 6   8   11 o 210.582 40.235  56.245    19.710  56.245    19.710  0.0000    0.0000  210.582 40.235  ?       ?       0.000000       40.23517 
1 1 1 6   8   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   8   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   0  o 412.728 33.492  212.655   33.086  0.0000    0.0000  212.655   33.086  ?       ?       412.728 33.492  0.000000       33.49194 
1 1 1 6   9   1  o 368.299 29.252  168.108   25.797  0.0000    0.0000  168.108   25.797  ?       ?       368.299 29.252  0.000000       29.25244 
1 1 1 6   9   2  f 427.001 19.715  222.498   20.269  237.599   25.766  197.982   32.830  440.055 24.347  398.269 34.483  41.78635       42.21212 
1 1 1 6   9   3  o 202.095 16.004  49.866    7.7450  51.942    11.597  48.195    10.406  204.902 23.891  197.614 22.194  7.287537       32.60910 
1 1 1 6   9   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   5  o 1009.49 50.756  1281.47   123.302 1331.57   176.267 1233.46   172.543 1008.03 72.923  968.534 74.359  39.49701       104.1491 
1 1 1 6   9   6  o 342.756 20.469  143.088   16.861  135.144   25.342  149.399   22.586  330.888 32.127  349.133 27.006  -18.24542      41.96962 
1 1 1 6   9   7  o 778.542 52.370  757.681   97.862  0.0000    0.0000  757.681   97.862  ?       ?       778.542 52.370  0.000000       52.37033 
1 1 1 6   9   8  o 553.280 28.806  373.746   38.345  363.619   56.679  382.293   52.070  541.742 43.707  557.007 38.966  -15.26465      58.55501 
1 1 1 6   9   9  o 473.890 24.920  273.608   28.410  260.144   42.758  284.251   38.015  458.981 38.955  481.420 32.906  -22.43982      50.99315 
1 1 1 6   9   10 o 147.464 23.113  27.035    7.9584  27.035    7.9584  0.0000    0.0000  147.464 23.113  ?       ?       0.000000       23.11305 
1 1 1 6   9   11 o 617.025 46.537  474.769   68.812  474.769   68.812  0.0000    0.0000  617.025 46.537  ?       ?       0.000000       46.53659 
1 1 1 6   9   12 o 266.824 34.314  88.735    21.593  0.0000    0.0000  88.735    21.593  ?       ?       266.824 34.314  0.000000       34.31372 
1 1 1 6   9   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   9   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  0  o 237.240 23.211  69.370    13.124  0.0000    0.0000  69.370    13.124  ?       ?       237.240 23.211  0.000000       23.21138 
1 1 1 6   10  1  o 373.108 18.759  169.656   16.844  180.010   22.885  157.417   24.881  382.999 24.885  356.948 29.125  26.05042       38.30842 
1 1 1 6   10  2  o 255.783 14.156  79.501    8.7073  84.824    11.002  70.578    14.244  263.805 17.372  239.191 25.037  24.61424       30.47377 
1 1 1 6   10  3  o 503.352 31.188  311.671   37.714  311.671   37.714  0.0000    0.0000  503.352 31.188  ?       ?       0.000000       31.18807 
1 1 1 6   10  4  o 264.299 17.967  85.082    11.396  83.872    17.237  86.022    15.190  260.781 27.806  264.841 24.018  -4.059509      36.74317 
1 1 1 6   10  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  6  o 664.782 68.208  565.360   107.919 0.0000    0.0000  565.360   107.919 ?       ?       664.782 68.208  0.000000       68.20818 
1 1 1 6   10  7  o 365.681 21.687  162.773   19.060  159.418   28.922  165.348   25.341  359.764 33.691  367.419 28.798  -7.654968      44.32206 
1 1 1 6   10  8  o 599.924 30.423  439.874   43.919  448.180   64.743  432.794   59.777  601.260 44.926  591.739 42.118  9.520874       61.58175 
1 1 1 6   10  9  o 451.035 25.269  248.169   27.405  214.740   41.373  274.304   36.581  415.559 41.806  472.753 32.244  -57.19406      52.79641 
1 1 1 6   10  10 o 754.958 52.131  715.458   94.434  715.458   94.434  0.0000    0.0000  754.958 52.131  ?       ?       0.000000       52.13134 
1 1 1 6   10  11 o 621.484 31.756  474.174   47.489  468.277   70.292  479.125   64.412  611.092 48.031  620.329 43.281  -9.236572      64.65450 
1 1 1 6   10  12 o 175.203 14.228  37.414    5.9665  46.099    10.278  33.000    7.3274  193.397 22.429  163.820 18.871  29.57643       29.31193 
1 1 1 6   10  13 o 481.851 34.913  287.618   40.339  0.0000    0.0000  287.618   40.339  ?       ?       481.851 34.913  0.000000       34.91332 
1 1 1 6   10  14 o 303.315 22.804  112.815   16.577  120.909   21.667  101.391   25.742  312.598 29.043  283.273 38.648  29.32397       48.34386 
1 1 1 6   10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   10  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  0  o 214.860 13.331  56.108    6.8812  53.347    13.402  57.096    8.0190  207.163 27.473  216.503 15.443  -9.339401      31.51593 
1 1 1 6   11  1  o 476.714 21.087  276.730   24.209  294.911   31.038  248.489   38.685  490.994 26.280  447.883 36.081  43.11124       44.63767 
1 1 1 6   11  2  o 244.120 24.897  73.281    14.468  73.281    14.468  0.0000    0.0000  244.120 24.897  ?       ?       0.000000       24.89739 
1 1 1 6   11  3  o 691.477 30.241  584.727   50.362  560.661   64.869  621.243   79.905  673.790 40.059  706.384 47.124  -32.59460      61.84943 
1 1 1 6   11  4  o 677.334 31.010  560.891   50.575  541.454   65.403  589.798   79.761  662.307 41.106  688.518 48.290  -26.21075      63.41654 
1 1 1 6   11  5  o 372.044 29.251  169.604   26.062  0.0000    0.0000  169.604   26.062  ?       ?       372.044 29.251  0.000000       29.25056 
1 1 1 6   11  6  o 655.445 33.000  525.787   52.050  531.067   75.670  521.046   71.711  653.689 48.289  648.277 46.120  5.412170       66.77478 
1 1 1 6   11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  8  o 312.239 19.519  118.687   14.640  103.342   22.608  129.770   19.213  288.880 33.008  325.770 24.611  -36.88974      41.17285 
1 1 1 6   11  9  o 237.645 26.766  69.672    15.090  69.672    15.090  0.0000    0.0000  237.645 26.766  ?       ?       0.000000       26.76571 
1 1 1 6   11  10 o 465.613 25.195  264.879   28.216  228.697   42.476  293.457   37.749  428.008 41.632  488.353 32.198  -60.34528      52.62967 
1 1 1 6   11  11 o 436.182 23.979  232.442   25.154  219.270   38.135  242.586   33.466  419.792 38.041  443.749 31.442  -23.95703      49.35300 
1 1 1 6   11  12 o 502.877 37.692  314.542   45.427  0.0000    0.0000  314.542   45.427  ?       ?       502.877 37.692  0.000000       37.69191 
1 1 1 6   11  13 o 271.192 20.278  90.000    13.180  95.488    33.328  88.982    14.350  269.649 53.086  269.269 22.274  0.3802795      57.56970 
1 1 1 6   11  14 o 104.519 13.734  13.471    3.3817  14.641    6.0291  12.934    4.0847  107.342 23.881  101.775 17.239  5.567894       29.45333 
1 1 1 6   11  15 o 513.495 40.906  335.568   50.293  335.568   50.293  0.0000    0.0000  513.495 40.906  ?       ?       0.000000       40.90645 
1 1 1 6   11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   11  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  0  o 611.168 32.528  458.325   47.823  481.875   68.781  436.286   66.539  621.702 46.155  591.053 47.017  30.64899       65.88559 
1 1 1 6   12  1  o 356.970 24.456  155.632   20.949  155.632   20.949  0.0000    0.0000  356.970 24.456  ?       ?       0.000000       24.45631 
1 1 1 6   12  2  o 331.423 15.982  133.275   12.750  136.424   17.421  129.642   18.712  334.614 21.682  325.814 23.956  8.799896       32.31074 
1 1 1 6   12  3  o 632.623 31.383  489.306   47.781  504.933   69.319  475.161   65.952  638.361 45.273  619.474 44.393  18.88641       63.40630 
1 1 1 6   12  4  o 275.999 25.384  93.334    16.725  0.0000    0.0000  93.334    16.725  ?       ?       275.999 25.384  0.000000       25.38393 
1 1 1 6   12  5  o 287.374 24.352  101.033   16.736  0.0000    0.0000  101.033   16.736  ?       ?       287.374 24.352  0.000000       24.35169 
1 1 1 6   12  6  o 958.387 40.320  1131.70   93.083  1110.47   120.232 1163.45   147.061 942.398 53.060  957.249 64.002  -14.85107      83.13611 
1 1 1 6   12  7  o 278.485 18.749  94.457    12.532  75.079    19.396  108.345   16.420  245.451 33.613  297.715 23.024  -52.26381      40.74269 
1 1 1 6   12  8  o 548.338 41.829  373.787   54.956  373.787   54.956  0.0000    0.0000  548.338 41.829  ?       ?       0.000000       41.82911 
1 1 1 6   12  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  10 o 924.511 54.210  1084.43   120.466 1066.12   149.589 1118.23   203.200 903.133 69.132  895.223 95.491  7.909668       117.8886 
1 1 1 6   12  11 o 489.639 36.058  297.710   42.325  0.0000    0.0000  297.710   42.325  ?       ?       489.639 36.058  0.000000       36.05752 
1 1 1 6   12  12 o 232.491 19.387  66.201    10.783  56.731    28.503  67.782    11.648  206.607 55.829  235.029 20.741  -28.42188      59.55751 
1 1 1 6   12  13 o 298.968 18.308  109.181   13.151  113.224   20.679  106.436   17.040  301.936 28.714  293.870 24.234  8.066864       37.57322 
1 1 1 6   12  14 o 143.335 24.955  25.948    8.3221  25.948    8.3221  0.0000    0.0000  143.335 24.955  ?       ?       0.000000       24.95513 
1 1 1 6   12  15 o 666.508 34.271  559.583   54.961  588.688   80.351  533.993   75.343  668.090 50.184  637.026 49.375  31.06311       70.40109 
1 1 1 6   12  16 o 189.109 14.886  43.828    6.7413  34.393    10.839  49.780    8.6089  163.941 28.415  200.968 17.932  -37.02666      33.59998 
1 1 1 6   12  17 o 372.867 43.011  185.067   38.009  0.0000    0.0000  185.067   38.009  ?       ?       372.867 43.011  0.000000       43.01076 
1 1 1 6   12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   12  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   13  0  o 289.519 27.216  102.868   18.800  102.868   18.800  0.0000    0.0000  289.519 27.216  ?       ?       0.000000       27.21620 
1 1 1 6   13  1  o 261.252 19.631  83.184    12.291  83.184    12.291  0.0000    0.0000  261.252 19.631  ?       ?       0.000000       19.63071 
1 1 1 6   13  2  o 505.895 23.292  311.339   28.371  327.787   37.145  288.307   43.954  517.857 29.837  483.661 37.946  34.19592       48.27168 
1 1 1 6   13  3  o 483.511 20.307  283.955   23.652  276.836   34.279  290.423   32.675  475.663 30.003  487.682 27.868  -12.01938      40.94934 
1 1 1 6   13  4  o 480.844 34.690  284.371   40.000  0.0000    0.0000  284.371   40.000  ?       ?       480.844 34.690  0.000000       34.69045 
1 1 1 6   13  5  f 348.207 20.389  147.611   17.065  152.160   25.852  144.100   22.717  351.685 30.758  342.796 27.685  8.888641       41.38223 
1 1 1 6   13  6  o 419.578 22.882  214.632   23.090  216.340   34.627  213.264   30.985  418.624 34.570  416.513 31.037  2.110474       46.45833 
1 1 1 6   13  7  o 204.564 25.543  51.757    12.341  51.757    12.341  0.0000    0.0000  204.564 25.543  ?       ?       0.000000       25.54291 
1 1 1 6   13  8  o 665.330 33.854  545.185   54.200  543.969   78.937  546.269   74.551  656.892 50.154  659.927 47.102  -3.035339      68.80410 
1 1 1 6   13  9  o 536.380 28.948  353.201   37.347  328.205   55.153  374.369   50.754  510.884 45.182  548.777 38.554  -37.89261      59.39545 
1 1 1 6   13  10 o 134.756 20.984  22.614    6.6046  0.0000    0.0000  22.614    6.6046  ?       ?       134.756 20.984  0.000000       20.98400 
1 1 1 6   13  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   13  12 o 52.484  19.640  2.5204    3.3535  0.4235    4.7878  4.5398    4.6985  52.600  22.146  65.724  23.455  -13.12411      32.25774 
1 1 1 6   13  13 o 236.658 28.773  70.249    16.102  70.249    16.102  0.0000    0.0000  236.658 28.773  ?       ?       0.000000       28.77271 
1 1 1 6   13  14 o 368.422 21.424  167.074   18.973  178.030   28.932  158.807   25.132  375.898 32.191  356.097 29.497  19.80099       43.66152 
1 1 1 6   13  15 o 574.982 29.881  415.177   41.337  414.727   60.759  415.564   56.403  560.927 45.251  565.122 41.633  -4.195740      61.48936 
1 1 1 6   13  16 o 339.871 27.415  145.585   22.304  0.0000    0.0000  145.585   22.304  ?       ?       339.871 27.415  0.000000       27.41504 
1 1 1 6   13  17 o 284.712 17.838  100.049   12.199  94.075    18.937  104.287   15.950  271.010 29.414  288.602 23.085  -17.59186      37.39094 
1 1 1 6   13  18 o 387.805 24.389  189.494   22.718  174.838   39.542  196.715   27.757  352.733 47.652  391.332 29.599  -38.59875      56.09608 
1 1 1 6   13  19 o 356.583 70.152  214.142   58.240  214.142   58.240  0.0000    0.0000  356.583 70.152  ?       ?       0.000000       70.15169 
1 1 1 6   13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   13  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   13  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   14  0  o 780.004 57.801  764.312   108.073 764.312   108.073 0.0000    0.0000  780.004 57.801  ?       ?       0.000000       57.80119 
1 1 1 6   14  1  o 176.959 16.824  38.257    7.1014  38.528    11.132  38.072    9.2216  175.954 27.071  175.740 22.231  0.2144012      35.02978 
1 1 1 6   14  2  o 679.995 28.024  564.209   45.908  571.391   66.101  557.516   63.807  680.414 40.422  672.414 39.479  7.999512       56.50222 
1 1 1 6   14  3  o 565.393 32.143  392.040   43.694  0.0000    0.0000  392.040   43.694  ?       ?       565.393 32.143  0.000000       32.14273 
1 1 1 6   14  4  o 410.299 23.281  205.327   22.967  197.300   34.102  211.991   31.070  399.378 35.746  415.246 31.221  -15.86801      47.46063 
1 1 1 6   14  5  o 592.083 31.291  430.205   44.569  412.788   64.993  445.666   61.235  573.943 47.325  598.519 42.658  -24.57654      63.71293 
1 1 1 6   14  6  o 262.527 27.277  85.003    17.036  85.003    17.036  0.0000    0.0000  262.527 27.277  ?       ?       0.000000       27.27658 
1 1 1 6   14  7  o 443.618 24.167  240.504   25.785  213.561   38.423  262.581   34.780  413.861 38.912  461.696 31.389  -47.83514      49.99434 
1 1 1 6   14  8  o 1045.11 52.899  1387.15   133.037 1361.46   190.378 1411.67   185.985 1005.41 79.068  1028.62 75.417  -23.21259      109.2678 
1 1 1 6   14  9  o 469.647 35.169  274.201   39.586  0.0000    0.0000  274.201   39.586  ?       ?       469.647 35.169  0.000000       35.16895 
1 1 1 6   14  10 o 419.237 23.674  215.552   23.864  211.949   35.653  218.477   32.120  411.402 36.267  419.401 31.963  -7.999908      48.34160 
1 1 1 6   14  11 o 333.386 20.247  136.142   16.219  139.623   25.099  133.646   21.252  334.274 31.471  328.447 27.041  5.826569       41.49286 
1 1 1 6   14  12 o 164.657 26.715  34.267    10.256  34.267    10.256  0.0000    0.0000  164.657 26.715  ?       ?       0.000000       26.71530 
1 1 1 6   14  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   14  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   14  15 o 64.117  19.805  5.0624    3.3736  0.0000    0.0000  5.0624    3.3736  ?       ?       64.117  19.805  0.000000       19.80469 
1 1 1 6   14  16 o 333.421 19.610  137.705   15.715  150.260   24.028  128.320   20.774  343.104 29.288  318.035 27.321  25.06903       40.05268 
1 1 1 6   14  17 o 178.999 17.238  39.802    7.3575  64.877    20.551  36.116    7.8798  217.365 40.656  169.726 19.589  47.63947       45.12932 
1 1 1 6   14  18 o 163.899 22.807  34.315    8.7804  34.315    8.7804  0.0000    0.0000  163.899 22.807  ?       ?       0.000000       22.80698 
1 1 1 6   14  19 o 211.143 23.231  57.062    11.647  83.239    23.720  48.747    13.369  241.512 42.218  191.493 29.895  50.01927       51.73103 
1 1 1 6   14  20 o 120.048 13.697  17.956    3.8988  13.853    7.0700  19.749    4.6737  101.298 27.983  125.358 15.792  -24.06050      32.13208 
1 1 1 6   14  21 o 248.224 19.228  78.010    11.433  0.0000    0.0000  78.010    11.433  ?       ?       248.224 19.228  0.000000       19.22810 
1 1 1 6   14  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   15  0  o 310.612 25.428  118.143   18.901  115.302   22.984  124.077   33.220  305.643 31.603  313.786 45.150  -8.142548      55.11150 
1 1 1 6   15  1  o 630.322 29.051  485.777   44.090  474.522   57.330  502.070   68.979  619.993 38.491  635.143 45.282  -15.15051      59.43080 
1 1 1 6   15  2  o 676.774 38.272  565.556   62.277  0.0000    0.0000  565.556   62.277  ?       ?       676.774 38.272  0.000000       38.27184 
1 1 1 6   15  3  o 244.848 17.659  73.061    10.368  65.754    15.977  78.378    13.628  230.179 29.423  252.915 22.555  -22.73647      37.07325 
1 1 1 6   15  4  o 331.748 18.728  133.971   14.938  130.100   20.198  138.645   22.196  325.657 25.903  335.889 27.615  -10.23199      37.86187 
1 1 1 6   15  5  o 669.781 48.265  564.249   77.522  564.249   77.522  0.0000    0.0000  669.781 48.265  ?       ?       0.000000       48.26512 
1 1 1 6   15  6  o 607.458 31.359  454.143   45.834  444.405   66.760  462.825   63.037  593.909 46.942  608.076 43.222  -14.16650      63.80964 
1 1 1 6   15  7  o 380.634 18.307  176.400   16.774  164.172   29.618  182.174   20.352  363.290 34.171  386.119 21.922  -22.82892      40.59860 
1 1 1 6   15  8  o 279.238 24.645  96.055    16.444  0.0000    0.0000  96.055    16.444  ?       ?       279.238 24.645  0.000000       24.64520 
1 1 1 6   15  9  o 341.168 20.686  142.498   16.958  126.237   25.700  155.037   22.568  317.179 34.097  354.346 26.575  -37.16693      43.23011 
1 1 1 6   15  10 o 99.620  17.505  12.433    4.0566  24.079    7.1139  6.8212    4.9381  138.636 21.987  75.287  24.061  63.34862       32.59405 
1 1 1 6   15  11 o 361.916 24.903  162.120   21.627  172.519   27.507  145.284   34.999  370.931 30.999  333.625 44.566  37.30643       54.28740 
1 1 1 6   15  12 f 134.499 27.817  23.266    8.7342  23.266    8.7342  0.0000    0.0000  134.499 27.817  ?       ?       0.000000       27.81702 
1 1 1 6   15  13 o 267.954 18.132  88.361    11.660  84.933    18.157  90.768    15.212  258.619 29.614  269.839 23.587  -11.22021      37.85920 
1 1 1 6   15  14 o 102.883 19.439  13.441    4.6515  0.0000    0.0000  13.441    4.6515  ?       ?       102.883 19.439  0.000000       19.43945 
1 1 1 6   15  15 o 167.258 26.894  36.012    10.492  45.809    20.701  32.626    12.171  179.714 47.137  156.665 33.211  23.04816       57.66181 
1 1 1 6   15  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   15  17 o 313.265 29.336  127.503   21.928  127.503   21.928  0.0000    0.0000  313.265 29.336  ?       ?       0.000000       29.33552 
1 1 1 6   15  18 o 207.244 15.546  53.293    7.7216  53.168    12.144  53.377    10.004  202.572 25.388  205.413 20.444  -2.840790      32.59616 
1 1 1 6   15  19 o 84.211  14.066  8.9594    2.7589  8.2937    4.4413  9.3776    3.5205  79.596  22.251  85.275  17.681  -5.678703      28.42104 
1 1 1 6   15  20 o 435.435 36.029  264.927   37.536  0.0000    0.0000  264.927   37.536  ?       ?       435.435 36.029  0.000000       36.02888 
1 1 1 6   15  21 o 242.565 33.430  82.214    19.057  0.0000    0.0000  82.214    19.057  ?       ?       242.565 33.430  0.000000       33.43015 
1 1 1 6   16  0  o 450.131 21.874  246.798   23.699  240.374   40.697  250.094   29.152  440.041 38.702  452.119 26.829  -12.07828      47.09153 
1 1 1 6   16  1  o 334.748 27.529  137.652   22.052  0.0000    0.0000  137.652   22.052  ?       ?       334.748 27.529  0.000000       27.52938 
1 1 1 6   16  2  o 427.778 18.357  222.433   18.915  219.508   28.513  224.731   25.277  422.999 28.079  428.833 24.517  -5.833771      37.27648 
1 1 1 6   16  3  o 483.946 22.924  285.724   26.708  300.493   45.473  277.947   32.999  491.662 38.620  475.832 28.861  15.83023       48.21248 
1 1 1 6   16  4  o 775.472 57.891  771.232   107.600 771.232   107.600 0.0000    0.0000  775.472 57.891  ?       ?       0.000000       57.89096 
1 1 1 6   16  5  o 74.365  21.927  6.8398    4.2044  2.9698    6.9901  9.0335    5.2628  69.271  27.673  85.046  24.376  -15.77442      36.87809 
1 1 1 6   16  6  o 273.257 18.735  91.204    12.285  74.892    18.893  103.154   16.171  244.338 32.860  289.802 23.309  -45.46388      40.28728 
1 1 1 6   16  7  o 230.609 30.537  66.658    16.584  0.0000    0.0000  66.658    16.584  ?       ?       230.609 30.537  0.000000       30.53749 
1 1 1 6   16  8  o 211.481 16.173  54.681    8.1948  65.926    13.279  47.765    10.414  230.664 24.206  196.376 22.365  34.28828       32.95623 
1 1 1 6   16  9  o 340.900 20.432  142.609   16.738  145.014   25.729  140.844   22.040  339.941 31.717  336.618 27.355  3.322754       41.88390 
1 1 1 6   16  10 o 141.095 16.409  24.579    5.4855  23.374    9.0725  25.273    6.8869  134.762 28.762  142.204 20.664  -7.441620      35.41563 
1 1 1 6   16  11 o 267.913 28.673  90.496    18.258  90.496    18.258  0.0000    0.0000  267.913 28.673  ?       ?       0.000000       28.67341 
1 1 1 6   16  12 o 252.358 17.557  78.382    10.630  75.970    16.871  79.970    13.688  244.366 29.173  253.334 22.619  -8.967117      36.91411 
1 1 1 6   16  13 o 88.354  22.304  10.052    4.7575  0.0000    0.0000  10.052    4.7575  ?       ?       88.354  22.304  0.000000       22.30449 
1 1 1 6   16  14 o 291.924 19.001  105.612   13.319  110.398   20.589  102.168   17.465  293.295 29.477  284.059 25.747  9.235443       39.13786 
1 1 1 6   16  15 o 358.445 20.867  160.430   17.979  167.179   27.302  155.262   23.891  358.172 31.907  347.506 28.733  10.66611       42.93816 
1 1 1 6   16  16 o 291.056 29.935  110.691   20.735  110.691   20.735  0.0000    0.0000  291.056 29.935  ?       ?       0.000000       29.93482 
1 1 1 6   16  17 o 270.928 20.763  92.711    13.477  134.587   31.133  83.054    14.951  306.231 43.319  254.045 24.688  52.18549       49.86029 
1 1 1 6   16  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   16  19 o 246.837 34.522  84.900    20.010  0.0000    0.0000  84.900    20.010  ?       ?       246.837 34.522  0.000000       34.52153 
1 1 1 6   16  20 o 112.758 25.341  17.184    6.7299  0.0000    0.0000  17.184    6.7299  ?       ?       112.758 25.341  0.000000       25.34064 
1 1 1 6   17  0  o 236.958 18.229  68.531    10.348  0.0000    0.0000  68.531    10.348  ?       ?       236.958 18.229  0.000000       18.22854 
1 1 1 6   17  1  o 405.446 19.818  200.194   19.340  197.130   25.037  204.727   30.453  401.056 25.998  407.413 31.198  -6.357574      40.61080 
1 1 1 6   17  2  o 332.774 17.687  134.783   14.158  145.494   24.674  129.524   17.288  343.203 30.083  325.436 22.136  17.76715       37.34899 
1 1 1 6   17  3  o 199.003 29.232  49.552    13.626  49.552    13.626  0.0000    0.0000  199.003 29.232  ?       ?       0.000000       29.23176 
1 1 1 6   17  4  o 609.567 36.402  462.274   53.327  469.358   67.013  450.044   88.056  608.959 45.920  584.271 63.443  24.68756       78.31809 
1 1 1 6   17  5  o 440.176 21.994  237.070   23.299  223.796   30.816  254.781   35.597  425.106 30.224  452.728 32.790  -27.62204      44.59441 
1 1 1 6   17  6  o 108.604 23.496  14.986    5.9813  0.0000    0.0000  14.986    5.9813  ?       ?       108.604 23.496  0.000000       23.49619 
1 1 1 6   17  7  o 415.644 23.631  212.681   23.615  198.162   35.336  224.400   31.745  395.385 37.465  423.950 31.235  -28.56427      48.77757 
1 1 1 6   17  8  o 143.184 16.126  25.273    5.4775  22.704    9.0348  26.765    6.8877  132.826 28.990  146.626 19.976  -13.79948      35.20627 
1 1 1 6   17  9  f 446.931 24.932  247.622   26.795  250.914   39.848  244.905   36.202  442.611 37.648  439.318 34.407  3.292358       51.00233 
1 1 1 6   17  10 o 178.441 28.419  40.688    11.833  40.688    11.833  0.0000    0.0000  178.441 28.419  ?       ?       0.000000       28.41947 
1 1 1 6   17  11 o 290.806 19.187  104.450   13.396  102.353   20.671  105.968   17.589  282.940 30.755  290.517 25.330  -7.576904      39.84341 
1 1 1 6   17  12 o 299.676 23.052  112.340   16.550  111.907   37.508  112.445   18.442  275.332 58.247  298.490 25.846  -23.15771      63.72419 
1 1 1 6   17  13 o 257.823 23.863  83.848    14.685  0.0000    0.0000  83.848    14.685  ?       ?       257.823 23.863  0.000000       23.86298 
1 1 1 6   17  14 o 142.588 16.384  25.339    5.5377  24.734    9.2835  25.674    6.8996  136.654 29.036  142.251 20.697  -5.597473      35.65725 
1 1 1 6   17  15 o 157.458 15.653  30.834    5.8716  37.189    9.6207  27.061    7.4122  169.920 24.130  145.408 21.784  24.51169       32.50835 
1 1 1 6   17  16 o 252.165 29.238  83.991    17.470  83.991    17.470  0.0000    0.0000  252.165 29.238  ?       ?       0.000000       29.23809 
1 1 1 6   17  17 o 108.380 19.397  15.146    4.8889  21.735    16.630  14.523    5.1149  123.415 44.118  105.615 20.800  17.80069       48.77548 
1 1 1 6   17  18 o 150.969 19.888  29.253    7.0726  0.0000    0.0000  29.253    7.0726  ?       ?       150.969 19.888  0.000000       19.88816 
1 1 1 6   17  19 o 88.520  19.944  10.303    4.1596  0.0000    0.0000  10.303    4.1596  ?       ?       88.520  19.944  0.000000       19.94401 
1 1 1 6   18  0  f 278.858 13.061  94.367    8.7689  108.138   13.521  84.373    11.520  297.737 18.909  262.949 18.260  34.78708       26.28620 
1 1 1 6   18  1  o 254.827 16.218  79.105    9.9260  83.215    13.037  73.435    15.311  260.630 20.893  243.608 26.458  17.02193       33.71305 
1 1 1 6   18  2  o 256.949 18.194  80.651    11.214  83.250    16.724  78.528    15.115  259.248 27.121  252.165 25.163  7.082581       36.99681 
1 1 1 6   18  3  o 490.478 39.056  302.494   45.866  302.494   45.866  0.0000    0.0000  490.478 39.056  ?       ?       0.000000       39.05586 
1 1 1 6   18  4  o 560.464 29.397  388.802   39.638  371.298   57.956  404.186   54.332  538.865 44.958  565.578 40.050  -26.71277      60.20987 
1 1 1 6   18  5  o 301.290 16.303  110.755   11.815  108.423   21.563  111.756   14.123  294.115 30.825  301.970 19.477  -7.855438      36.46253 
1 1 1 6   18  6  o 302.211 26.732  113.670   19.303  0.0000    0.0000  113.670   19.303  ?       ?       302.211 26.732  0.000000       26.73173 
1 1 1 6   18  7  o 397.496 23.002  195.089   21.980  186.018   33.118  202.230   29.385  381.810 36.367  401.356 30.555  -19.54599      47.49918 
1 1 1 6   18  8  o 136.546 17.170  23.130    5.5353  23.705    9.0709  22.789    6.9871  135.433 28.639  134.313 22.331  1.120026       36.31652 
1 1 1 6   18  9  o 315.920 31.144  127.186   23.445  127.186   23.445  0.0000    0.0000  315.920 31.144  ?       ?       0.000000       31.14424 
1 1 1 6   18  10 o 268.364 18.566  88.979    11.954  86.699    18.529  90.606    15.647  260.156 30.053  268.617 24.393  -8.460388      38.70631 
1 1 1 6   18  11 o 90.439  19.172  10.458    4.0559  14.627    8.0541  9.0422    4.6947  105.689 30.111  83.824  22.661  21.86512       37.68554 
1 1 1 6   18  12 o 149.150 20.158  28.055    7.0731  0.0000    0.0000  28.055    7.0731  ?       ?       149.150 20.158  0.000000       20.15848 
1 1 1 6   18  13 o 235.558 17.983  69.033    10.149  59.033    15.914  75.888    13.177  210.926 32.277  245.027 22.527  -34.10173      39.36063 
1 1 1 6   18  14 o 181.376 17.095  41.073    7.3972  35.044    12.022  44.747    9.3839  160.932 32.069  187.828 21.056  -26.89626      38.36396 
1 1 1 6   18  15 o 185.600 28.153  45.645    12.220  45.645    12.220  0.0000    0.0000  185.600 28.153  ?       ?       0.000000       28.15324 
1 1 1 6   18  16 o 144.662 16.277  26.294    5.5861  24.353    8.9487  27.534    7.1503  134.051 28.528  146.324 20.828  -12.27281      35.32212 
1 1 1 6   18  17 o 49.945  19.774  1.9084    3.5383  0.0000    0.0000  1.9084    3.5383  ?       ?       49.945  19.774  0.000000       19.77397 
1 1 1 6   18  18 o 188.953 21.484  46.138    9.6267  0.0000    0.0000  46.138    9.6267  ?       ?       188.953 21.484  0.000000       21.48398 
1 1 1 6   19  0  o 757.204 27.305  704.737   49.834  734.942   66.508  666.070   75.251  768.274 35.957  726.483 43.099  41.79059       56.12851 
1 1 1 6   19  1  o 224.775 18.657  61.927    10.033  74.177    15.804  53.657    12.985  244.214 27.270  207.432 26.537  36.78146       38.05104 
1 1 1 6   19  2  o 346.670 25.313  148.358   21.040  148.358   21.040  0.0000    0.0000  346.670 25.313  ?       ?       0.000000       25.31348 
1 1 1 6   19  3  o 276.267 19.450  93.630    12.890  92.143    19.859  94.712    16.944  270.791 30.931  276.242 25.701  -5.451019      40.21534 
1 1 1 6   19  4  o 83.760  21.866  8.9189    4.4684  6.4161    6.8807  10.744    5.8760  78.327  28.330  91.968  25.552  -13.64107      38.15083 
1 1 1 6   19  5  o 208.957 22.563  54.280    11.202  0.0000    0.0000  54.280    11.202  ?       ?       208.957 22.563  0.000000       22.56318 
1 1 1 6   19  6  f 293.895 18.070  106.055   12.759  103.453   17.801  108.804   18.298  287.714 25.905  295.097 25.948  -7.383575      36.66552 
1 1 1 6   19  7  o 217.338 17.262  58.165    8.9830  57.483    14.406  58.599    11.491  212.407 28.836  216.755 22.275  -4.347473      36.43761 
1 1 1 6   19  8  o 69.299  26.186  4.5169    5.9936  4.5169    5.9936  0.0000    0.0000  69.299  26.186  ?       ?       0.000000       26.18645 
1 1 1 6   19  9  o 270.042 18.692  90.222    12.111  89.282    18.844  90.883    15.809  263.624 30.149  268.660 24.648  -5.035858      38.94184 
1 1 1 6   19  10 o 176.436 16.616  38.569    6.9943  35.638    11.559  40.262    8.7850  164.853 30.154  179.067 20.702  -14.21458      36.57674 
1 1 1 6   19  11 o 143.933 20.992  26.294    7.0799  0.0000    0.0000  26.294    7.0799  ?       ?       143.933 20.992  0.000000       20.99235 
1 1 1 6   19  12 o 204.732 17.187  52.166    8.4169  48.485    13.281  54.637    10.881  191.830 29.631  207.598 22.047  -15.76860      36.93299 
1 1 1 6   19  13 o 306.862 20.252  118.479   14.919  111.882   22.747  123.459   19.764  288.559 33.260  308.679 26.786  -20.11981      42.70488 
1 1 1 6   19  14 o 79.126  25.543  7.9796    5.5552  7.9796    5.5552  0.0000    0.0000  79.126  25.543  ?       ?       0.000000       25.54261 
1 1 1 6   19  15 f 95.805  16.779  11.734    3.7396  11.190    6.4015  12.016    4.6075  91.450  27.080  95.846  20.530  -4.396080      33.98219 
1 1 1 6   19  16 o 84.847  21.918  9.5473    4.5213  0.0000    0.0000  9.5473    4.5213  ?       ?       84.847  21.918  0.000000       21.91800 
1 1 1 6   20  0  o 231.309 18.358  65.623    10.168  69.683    16.071  62.913    13.130  235.779 28.832  225.042 24.565  10.73695       37.87727 
1 1 1 6   20  1  o 141.255 29.422  25.612    9.7073  25.612    9.7073  0.0000    0.0000  141.255 29.422  ?       ?       0.000000       29.42191 
1 1 1 6   20  2  o 261.145 20.351  83.979    12.729  70.112    21.735  91.219    15.704  231.787 40.304  271.144 24.246  -39.35735      47.03469 
1 1 1 6   20  3  o 162.402 17.778  32.586    6.8566  28.034    10.420  36.063    9.1058  147.366 30.301  169.763 22.793  -22.39714      37.91650 
1 1 1 6   20  4  o 170.241 23.502  36.414    9.4019  0.0000    0.0000  36.414    9.4019  ?       ?       170.241 23.502  0.000000       23.50187 
1 1 1 6   20  5  o 292.622 17.594  105.221   12.372  108.712   17.601  101.811   17.395  294.867 24.958  285.057 25.547  9.809845       35.71498 
1 1 1 6   20  6  o 72.552  22.004  6.5685    4.1889  0.2274    7.2619  9.7307    5.1281  63.028  26.933  87.077  23.744  -24.04960      35.90520 
1 1 1 6   20  7  o 111.500 29.311  16.307    7.9927  16.307    7.9927  0.0000    0.0000  111.500 29.311  ?       ?       0.000000       29.31098 
1 1 1 6   20  8  o 203.743 17.069  51.361    8.3191  60.423    13.354  45.614    10.635  217.863 25.895  189.753 23.732  28.11046       35.12537 
1 1 1 6   20  9  o 163.224 13.236  32.759    5.1712  24.544    10.200  35.601    5.9994  135.435 31.750  169.831 14.779  -34.39604      35.02169 
1 1 1 6   20  10 o 257.090 24.433  84.133    14.983  0.0000    0.0000  84.133    14.983  ?       ?       257.090 24.433  0.000000       24.43319 
1 1 1 6   20  11 o 127.373 17.769  20.479    5.3156  17.705    10.026  21.563    6.2691  114.024 33.922  129.806 20.699  -15.78252      39.73853 
1 1 1 6   20  12 o 205.045 17.518  52.629    8.5890  49.013    13.536  55.065    11.113  191.314 30.316  207.410 22.556  -16.09645      37.78630 
1 1 1 6   20  13 o 150.878 28.316  30.566    9.9355  30.566    9.9355  0.0000    0.0000  150.878 28.316  ?       ?       0.000000       28.31585 
1 1 1 6   20  14 o 195.386 16.930  47.974    7.9071  45.152    12.661  49.779    10.124  182.361 29.786  196.643 21.685  -14.28189      36.84338 
1 1 1 6   20  15 o 76.304  21.996  7.6539    4.2736  0.0000    0.0000  7.6539    4.2736  ?       ?       76.304  21.996  0.000000       21.99617 
1 1 1 6   21  0  o 499.679 30.118  312.456   36.164  312.456   36.164  0.0000    0.0000  499.679 30.118  ?       ?       0.000000       30.11765 
1 1 1 6   21  1  o 298.890 16.700  109.364   12.003  102.823   21.159  112.468   14.575  284.852 31.281  302.183 20.092  -17.33087      37.17796 
1 1 1 6   21  2  o 247.204 15.908  74.878    9.4435  61.156    15.477  83.016    11.919  219.020 30.063  259.503 19.160  -40.48370      35.64974 
1 1 1 6   21  3  o 178.835 19.576  39.757    8.3140  0.0000    0.0000  39.757    8.3140  ?       ?       178.835 19.576  0.000000       19.57590 
1 1 1 6   21  4  o 116.512 20.132  17.183    5.4581  9.7393    8.4438  22.526    7.1534  91.025  31.526  132.980 23.121  -41.95505      39.09563 
1 1 1 6   21  5  f 328.107 21.323  133.837   16.799  122.544   25.813  142.136   22.126  306.144 35.587  334.948 27.607  -28.80356      45.03982 
1 1 1 6   21  6  o 108.546 29.419  15.493    7.9004  15.493    7.9004  0.0000    0.0000  108.546 29.419  ?       ?       0.000000       29.41901 
1 1 1 6   21  7  o 311.936 20.257  121.217   15.172  133.560   23.471  112.356   19.886  321.301 30.628  296.040 28.163  25.26108       41.60780 
1 1 1 6   21  8  o 60.148  20.024  4.2953    3.4029  12.065    6.5022  1.3646    3.9935  95.914  26.963  50.761  20.687  45.15357       33.98489 
1 1 1 6   21  9  o 317.243 28.305  130.510   21.451  0.0000    0.0000  130.510   21.451  ?       ?       317.243 28.305  0.000000       28.30525 
1 1 1 6   21  10 o 92.581  23.807  11.300    5.3506  -13.0563  19.368  13.312    5.5673  82.273  38.591  100.582 23.373  -18.30959      45.11760 
1 1 1 6   21  11 o 137.493 18.013  23.935    5.8355  31.593    10.254  20.266    7.0968  153.465 28.733  123.928 24.588  29.53670       37.81720 
1 1 1 6   21  12 o 125.129 30.190  21.541    9.0145  21.541    9.0145  0.0000    0.0000  125.129 30.190  ?       ?       0.000000       30.18998 
1 1 1 6   21  13 o 183.250 17.500  42.393    7.6484  31.835    12.020  49.577    9.9148  149.767 34.020  196.337 21.256  -46.56947      40.11415 
1 1 1 6   21  14 o 117.151 21.439  17.981    5.8402  7.0247    22.475  18.774    6.0479  104.965 46.092  119.644 21.738  -14.67925      50.96140 
1 1 1 6   22  0  o 313.452 21.054  121.574   15.840  113.483   24.176  127.660   20.968  296.864 34.366  318.529 27.536  -21.66443      44.03737 
1 1 1 6   22  1  o 275.582 20.102  94.016    13.282  106.305   17.146  75.575    21.003  291.379 24.603  239.546 37.551  51.83328       44.89279 
1 1 1 6   22  2  o 162.622 25.223  33.717    9.5821  0.0000    0.0000  33.717    9.5821  ?       ?       162.622 25.223  0.000000       25.22262 
1 1 1 6   22  3  o 346.659 19.912  148.864   16.595  138.672   22.945  160.042   24.029  329.801 29.116  354.982 28.272  -25.18024      40.58363 
1 1 1 6   22  4  o 166.683 18.364  34.633    7.2675  38.197    12.079  32.610    9.0985  170.844 30.400  159.800 24.352  11.04388       38.95121 
1 1 1 6   22  5  o 149.170 31.364  29.577    10.936  29.577    10.936  0.0000    0.0000  149.170 31.364  ?       ?       0.000000       31.36351 
1 1 1 6   22  6  o 115.425 20.499  17.037    5.5031  2.5249    9.0420  25.575    6.9355  73.676  30.685  141.900 20.868  -68.22314      37.10825 
1 1 1 6   22  7  o 135.604 18.257  23.181    5.8254  29.349    9.6705  19.668    7.2981  149.189 27.874  122.363 25.531  26.82548       37.79974 
1 1 1 6   22  8  o 311.278 27.768  126.008   20.649  0.0000    0.0000  126.008   20.649  ?       ?       311.278 27.768  0.000000       27.76840 
1 1 1 6   22  9  o 72.373  21.084  6.7540    3.9076  -0.0435   6.6894  10.275    4.8144  59.062  25.550  88.385  22.506  -29.32301      34.04887 
1 1 1 6   22  10 o 65.375  21.757  5.2217    4.0175  6.3695    8.2857  4.8689    4.5937  79.236  30.579  65.273  23.203  13.96260       38.38575 
1 1 1 6   22  11 o 106.628 44.346  11.568    18.847  11.568    18.847  0.0000    0.0000  106.628 44.346  ?       ?       0.000000       44.34640 
1 1 1 6   22  12 o 253.053 19.220  81.255    11.654  62.435    18.081  94.631    15.243  208.329 37.319  269.929 23.629  -61.60031      44.17057 
1 1 1 6   23  0  o 205.164 22.567  52.861    10.994  59.246    16.662  47.938    14.630  212.702 33.558  191.219 32.876  21.48320       46.97853 
1 1 1 6   23  1  f 367.260 23.123  168.708   20.398  0.0000    0.0000  168.708   20.398  ?       ?       367.260 23.123  0.000000       23.12271 
1 1 1 6   23  2  o 418.215 19.148  216.595   19.282  222.704   29.821  212.207   25.276  416.712 29.839  409.862 25.673  6.850006       39.36330 
1 1 1 6   23  3  o 350.149 22.883  154.033   19.238  146.632   29.567  159.467   25.335  330.880 37.684  351.332 30.160  -20.45212      48.26749 
1 1 1 6   23  4  o 183.839 31.006  44.701    13.273  44.701    13.273  0.0000    0.0000  183.839 31.006  ?       ?       0.000000       31.00638 
1 1 1 6   23  5  o 65.200  22.241  5.0019    4.1977  0.6428    6.6638  7.8696    5.4049  60.807  25.886  78.999  25.164  -18.19269      36.10194 
1 1 1 6   23  6  o 340.757 21.830  146.781   17.864  139.733   27.380  152.006   23.573  320.477 36.010  341.140 28.893  -20.66251      46.16903 
1 1 1 6   23  7  o 65.521  22.943  4.9712    4.4785  0.0000    0.0000  4.9712    4.4785  ?       ?       65.521  22.943  0.000000       22.94323 
1 1 1 6   23  8  o 113.681 19.600  16.635    5.1850  23.752    8.2153  11.923    6.6845  133.504 26.424  94.417  27.596  39.08749       38.20695 
1 1 1 6   23  9  o 318.356 21.148  129.149   16.162  131.794   25.085  127.271   21.134  309.041 34.192  309.416 28.615  -0.3746948     44.58633 
1 1 1 6   23  10 o 116.122 35.892  19.316    11.078  19.316    11.078  0.0000    0.0000  116.122 35.892  ?       ?       0.000000       35.89160 
1 1 1 6   24  0  o 392.096 32.849  200.464   30.810  0.0000    0.0000  200.464   30.810  ?       ?       392.096 32.849  0.000000       32.84907 
1 1 1 6   24  1  o 200.214 42.504  56.287    19.909  0.0000    0.0000  56.287    19.909  ?       ?       200.214 42.504  0.000000       42.50391 
1 1 1 6   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   24  3  o 147.102 32.116  29.324    11.085  29.324    11.085  0.0000    0.0000  147.102 32.116  ?       ?       0.000000       32.11620 
1 1 1 6   24  4  o 124.098 17.486  19.457    5.0939  8.1202    9.2332  24.417    6.1075  86.334  32.529  138.867 18.691  -52.53335      37.51653 
1 1 1 6   24  5  o 188.445 18.777  44.756    8.4289  34.953    13.431  51.125    10.826  157.720 36.061  199.570 22.883  -41.85016      42.70838 
1 1 1 6   24  6  o 171.530 24.232  38.299    9.7558  0.0000    0.0000  38.299    9.7558  ?       ?       171.530 24.232  0.000000       24.23228 
1 1 1 6   24  7  o 72.640  23.313  6.7030    4.6322  2.7731    8.0894  8.6203    5.6502  69.911  29.062  81.401  25.705  -11.49008      38.79905 
1 1 1 6   24  8  o 146.667 18.686  27.438    6.4665  26.878    10.659  27.765    8.1346  138.303 32.479  145.121 24.060  -6.818054      40.42044 
1 1 1 6   24  9  o 232.001 33.206  74.670    18.069  74.670    18.069  0.0000    0.0000  232.001 33.206  ?       ?       0.000000       33.20584 
1 1 1 6   25  0  o 360.439 20.470  162.819   17.740  152.140   23.206  177.834   27.517  342.716 28.299  367.973 31.271  -25.25665      42.17447 
1 1 1 6   25  1  o 103.093 22.686  13.898    5.4928  1.0192    10.475  18.781    6.4508  74.764  32.155  120.111 23.084  -45.34715      39.58327 
1 1 1 6   25  2  o 93.717  33.085  10.924    9.3264  10.924    9.3264  0.0000    0.0000  93.717  33.085  ?       ?       0.000000       33.08520 
1 1 1 6   25  3  o 138.055 17.398  24.046    5.6702  29.273    10.568  21.932    6.7194  146.621 30.833  130.035 22.200  16.58580       37.99401 
1 1 1 6   25  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   25  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 6   25  6  o 64.005  22.288  4.8388    4.2232  2.2280    7.8957  5.8850    4.9982  67.909  28.506  69.862  24.252  -1.953697      37.42666 
1 1 1 6   25  7  o 109.594 21.217  15.744    5.4108  14.415    8.7778  16.558    6.8716  102.164 32.008  110.556 26.156  -8.392212      41.33620 
1 1 1 6   26  0  o 82.051  25.496  8.7126    5.5817  15.038    10.854  6.4383    6.5082  106.002 35.769  75.536  27.519  30.46599       45.12983 
1 1 1 6   26  1  o 106.286 37.304  14.991    11.844  14.991    11.844  0.0000    0.0000  106.286 37.304  ?       ?       0.000000       37.30398 
1 1 1 6   26  2  o 126.220 21.984  20.741    6.4558  28.898    10.557  15.868    8.1594  144.997 31.090  107.587 30.190  37.41048       43.33627 
1 1 1 6   26  3  o 179.647 16.448  40.502    7.0545  44.047    12.738  38.934    8.4725  179.727 30.442  174.288 20.529  5.438263       36.71755 
1 1 1 6   26  4  o 209.687 25.919  58.051    12.842  0.0000    0.0000  58.051    12.842  ?       ?       209.687 25.919  0.000000       25.91909 
1 1 1 6   27  0  o 205.534 41.959  62.670    20.115  62.670    20.115  0.0000    0.0000  205.534 41.959  ?       ?       0.000000       41.95944 
1 1 1 6   27  1  o 164.443 18.563  34.370    7.2408  20.041    13.254  40.466    8.6448  117.792 39.525  177.628 20.537  -59.83655      44.54140 
1 1 1 6   27  2  o 241.822 20.688  74.759    11.962  59.820    18.770  84.975    15.523  201.665 39.966  254.250 25.638  -52.58481      47.48232 
1 1 1 7   -29 5  o 243.658 15.880  73.706    9.2905  93.033    12.662  51.165    13.674  272.071 19.404  195.937 29.848  76.13402       35.60099 
1 1 1 7   -29 6  o 92.937  35.044  9.8017    10.721  0.0000    0.0000  9.8017    10.721  ?       ?       92.937  35.044  0.000000       35.04370 
1 1 1 7   -29 7  o 208.690 21.631  55.455    10.740  67.905    14.801  41.606    15.610  227.712 27.477  170.995 38.716  56.71646       47.47564 
1 1 1 7   -29 8  o 266.928 20.492  89.943    13.105  81.410    19.281  97.269    17.865  245.317 33.424  273.032 27.476  -27.71556      43.26794 
1 1 1 7   -29 9  o 392.506 23.947  196.815   22.585  201.238   26.133  183.764   44.890  393.294 27.700  340.421 56.608  52.87332       63.02155 
1 1 1 7   -29 10 o 72.966  30.948  1.8640    9.4644  -1.1418   10.317  17.831    23.778  70.441  31.069  123.826 50.474  -53.38519      59.26969 
1 1 1 7   -29 11 o 80.228  29.784  7.0872    7.6825  -1.3636   10.750  15.910    10.984  71.494  31.616  108.703 35.968  -37.20915      47.88795 
1 1 1 7   -29 12 o 255.138 24.064  83.528    14.647  102.234   26.386  75.195    17.610  267.414 42.273  237.087 31.548  30.32709       52.74771 
1 1 1 7   -29 13 o 161.205 30.061  34.912    11.269  37.454    21.425  33.939    13.250  155.599 50.157  155.716 35.969  -0.1167297     61.72090 
1 1 1 7   -29 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -29 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 2  o 259.566 23.645  86.324    14.655  87.236    18.062  84.566    25.069  256.809 29.678  240.219 44.876  16.59023       53.80151 
1 1 1 7   -28 3  o 53.158  23.607  -1.5775   6.0558  0.7697    8.0799  -4.5861   9.1477  66.197  28.351  61.064  27.883  5.133011       39.76533 
1 1 1 7   -28 4  o 228.553 18.517  65.473    10.130  67.958    13.175  61.880    15.842  230.022 24.082  214.995 31.451  15.02715       39.61185 
1 1 1 7   -28 5  o 208.298 31.096  57.884    15.159  0.0000    0.0000  57.884    15.159  ?       ?       208.298 31.096  0.000000       31.09608 
1 1 1 7   -28 6  o 72.001  26.659  5.4988    6.1475  7.9795    8.7777  3.1106    8.6125  85.261  31.801  73.116  30.153  12.14453       43.82340 
1 1 1 7   -28 7  o 122.730 24.884  19.749    7.1206  27.532    9.6281  10.352    10.579  143.870 28.726  94.645  34.985  49.22492       45.26726 
1 1 1 7   -28 8  o 130.056 26.288  22.273    7.9699  20.557    11.207  24.029    11.337  122.260 35.730  131.988 35.008  -9.727379      50.02211 
1 1 1 7   -28 9  o 286.412 25.490  105.095   17.442  105.095   17.442  0.0000    0.0000  286.412 25.490  ?       ?       0.000000       25.49018 
1 1 1 7   -28 10 o 154.694 19.019  30.157    6.9538  33.391    9.6734  26.700    10.003  160.212 25.892  141.138 30.265  19.07462       39.82948 
1 1 1 7   -28 11 o 99.712  26.372  13.146    6.4450  16.399    8.9192  9.5910    9.3234  110.399 31.762  90.759  32.956  19.64036       45.77078 
1 1 1 7   -28 12 o 324.640 26.581  135.433   20.651  0.0000    0.0000  135.433   20.651  ?       ?       324.640 26.581  0.000000       26.58054 
1 1 1 7   -28 13 o 284.405 19.510  101.177   13.315  95.921    20.904  104.765   17.271  268.502 32.937  286.113 25.263  -17.61063      41.51014 
1 1 1 7   -28 14 o 107.802 30.948  15.597    8.4766  10.844    11.900  20.492    12.077  98.039  36.931  121.980 37.435  -23.94133      52.58624 
1 1 1 7   -28 15 o 100.407 37.155  11.904    11.938  11.904    11.938  0.0000    0.0000  100.407 37.155  ?       ?       0.000000       37.15485 
1 1 1 7   -28 16 o 83.414  29.723  8.1765    7.5426  5.9795    10.662  10.378    10.672  84.879  34.085  94.787  35.120  -9.907921      48.94045 
1 1 1 7   -28 17 o 104.699 29.733  14.704    7.8656  15.101    9.7749  13.975    13.248  106.269 33.840  106.475 39.186  -0.2060165     51.77557 
1 1 1 7   -28 18 o 66.660  31.770  -15.0095  14.146  0.0000    0.0000  -15.0095  14.146  ?       ?       66.660  31.770  0.000000       31.77023 
1 1 1 7   -28 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -28 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -27 0  o 74.014  23.788  6.8848    4.8219  7.9573    7.0726  5.9533    6.5912  81.603  28.811  74.360  27.591  7.242554       39.89170 
1 1 1 7   -27 1  o 201.933 23.019  52.185    11.022  56.924    13.567  42.984    18.903  208.519 27.629  170.101 45.247  38.41777       53.01541 
1 1 1 7   -27 2  o 291.069 24.859  108.420   17.302  146.226   21.522  39.353    29.089  336.891 26.679  158.559 58.115  178.3324       63.94598 
1 1 1 7   -27 3  o 75.550  24.749  7.0632    5.2049  5.3479    7.4922  8.6632    7.2361  75.336  29.077  84.499  29.189  -9.162811      41.20034 
1 1 1 7   -27 4  o 144.105 32.875  28.189    11.183  0.0000    0.0000  28.189    11.183  ?       ?       144.105 32.875  0.000000       32.87460 
1 1 1 7   -27 5  o 125.291 29.636  21.001    8.8230  24.707    16.161  19.428    10.531  132.965 43.613  119.533 34.550  13.43229       55.63993 
1 1 1 7   -27 6  o 83.526  28.116  8.5642    6.7068  7.3471    9.4441  9.8026    9.5261  85.541  32.741  91.916  33.322  -6.375168      46.71521 
1 1 1 7   -27 7  o 248.893 14.134  76.148    8.4581  75.703    12.211  76.559    11.727  245.627 20.787  247.454 19.794  -1.826538      28.70366 
1 1 1 7   -27 8  o 239.612 20.946  72.055    11.995  72.055    11.995  0.0000    0.0000  239.612 20.946  ?       ?       0.000000       20.94585 
1 1 1 7   -27 9  o 434.177 20.569  235.084   21.499  247.475   30.496  222.841   30.314  438.718 28.954  414.868 30.478  23.85080       42.03901 
1 1 1 7   -27 10 f 308.162 19.376  118.175   14.342  121.207   18.384  113.460   22.925  309.174 24.839  293.894 32.873  15.27979       41.20184 
1 1 1 7   -27 11 o 166.368 33.882  37.217    13.146  0.0000    0.0000  37.217    13.146  ?       ?       166.368 33.882  0.000000       33.88233 
1 1 1 7   -27 12 o 374.618 17.912  173.701   16.153  168.542   20.673  181.787   25.884  365.742 23.537  376.109 28.724  -10.36734      37.13557 
1 1 1 7   -27 13 o 416.914 18.528  215.457   18.602  210.822   23.918  222.553   29.595  408.535 24.361  415.368 29.709  -6.833374      38.41941 
1 1 1 7   -27 14 o 422.685 24.980  226.282   25.378  226.282   25.378  0.0000    0.0000  422.685 24.980  ?       ?       0.000000       24.98020 
1 1 1 7   -27 15 o 456.338 19.564  259.068   21.503  270.439   28.401  243.795   32.916  461.445 25.594  432.342 31.757  29.10300       40.78714 
1 1 1 7   -27 16 o 285.965 17.845  101.510   12.258  79.215    16.491  129.041   18.325  247.421 28.105  319.156 23.958  -71.73552      36.93087 
1 1 1 7   -27 17 f 89.343  36.248  6.2073    12.195  0.0000    0.0000  6.2073    12.195  ?       ?       89.343  36.248  0.000000       36.24759 
1 1 1 7   -27 18 o 99.592  33.368  12.737    9.4472  0.6057    12.272  30.386    14.802  79.681  34.538  146.342 40.514  -66.66048      53.23794 
1 1 1 7   -27 19 o 132.295 31.913  23.789    10.074  17.291    13.103  33.184    15.755  114.160 39.284  152.000 41.689  -37.83965      57.28169 
1 1 1 7   -27 20 o 181.062 24.889  42.391    10.592  35.755    13.134  54.738    17.914  161.159 34.778  197.646 38.928  -36.48653      52.20026 
1 1 1 7   -27 21 o 61.988  29.089  -9.3501   11.024  -9.8071   12.096  -7.1087   26.788  65.149  30.539  102.341 47.096  -37.19195      56.13071 
1 1 1 7   -27 22 o 75.326  30.780  3.9105    8.8692  8.1769    12.369  -0.6044   12.724  92.502  36.859  78.453  34.558  14.04947       50.52500 
1 1 1 7   -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -27 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -26 0  o 189.401 15.308  44.417    6.9400  63.845    9.8037  24.901    9.8257  226.250 18.099  136.048 30.652  90.20207       35.59705 
1 1 1 7   -26 1  o 294.912 30.221  113.561   21.213  113.561   21.213  0.0000    0.0000  294.912 30.221  ?       ?       0.000000       30.22133 
1 1 1 7   -26 2  o 190.603 16.384  45.068    7.4661  39.836    10.592  50.235    10.526  175.671 25.737  199.134 22.276  -23.46288      34.03825 
1 1 1 7   -26 3  o 343.729 19.152  146.876   15.830  131.658   24.338  158.035   20.841  317.119 32.236  353.328 24.586  -36.20901      40.54173 
1 1 1 7   -26 4  o 226.802 20.510  64.397    11.109  81.021    23.587  59.658    12.593  242.343 41.825  216.585 24.514  25.75783       48.48007 
1 1 1 7   -26 5  f 222.538 19.888  61.821    10.573  70.713    14.926  52.865    14.978  235.124 26.770  200.476 32.024  34.64798       41.73975 
1 1 1 7   -26 6  o 97.582  25.981  12.421    6.2292  10.617    8.4198  14.603    9.2586  93.044  31.503  105.878 32.827  -12.83364      45.49778 
1 1 1 7   -26 7  o 343.118 26.390  149.127   21.693  149.127   21.693  0.0000    0.0000  343.118 26.390  ?       ?       0.000000       26.39002 
1 1 1 7   -26 8  o 74.055  26.819  5.9144    6.1690  1.0362    8.1649  12.403    9.4169  67.990  28.787  99.714  33.313  -31.72385      44.02829 
1 1 1 7   -26 9  o 234.601 17.684  68.068    9.9423  70.488    13.320  65.023    14.941  236.583 23.636  225.243 28.083  11.34018       36.70605 
1 1 1 7   -26 10 o 81.721  33.680  3.6819    10.736  0.0000    0.0000  3.6819    10.736  ?       ?       81.721  33.680  0.000000       33.68040 
1 1 1 7   -26 11 o 126.156 28.170  20.852    8.3625  16.686    11.680  25.234    11.979  113.655 37.063  136.855 35.838  -23.19963      51.55643 
1 1 1 7   -26 12 o 82.510  30.026  7.4062    7.7451  10.037    11.071  4.8847    10.839  96.227  35.748  84.392  34.197  11.83474       49.47078 
1 1 1 7   -26 13 o 302.388 31.148  117.939   22.414  117.939   22.414  0.0000    0.0000  302.388 31.148  ?       ?       0.000000       31.14751 
1 1 1 7   -26 14 o 110.438 30.342  16.077    8.3375  22.156    11.618  9.6216    11.972  128.311 36.033  96.916  36.919  31.39413       51.58857 
1 1 1 7   -26 15 o 132.936 27.281  23.068    8.4618  19.824    11.274  27.253    12.806  121.727 35.908  141.572 37.046  -19.84552      51.59247 
1 1 1 7   -26 16 o 78.740  33.703  1.0872    11.405  0.0000    0.0000  1.0872    11.405  ?       ?       78.740  33.703  0.000000       33.70280 
1 1 1 7   -26 17 o 322.267 18.277  128.606   14.162  119.399   20.675  136.744   19.437  305.121 28.392  329.009 24.650  -23.88867      37.59983 
1 1 1 7   -26 18 o 502.485 21.053  314.932   25.484  285.432   37.990  339.064   34.361  466.489 33.966  515.408 27.716  -48.91962      43.83873 
1 1 1 7   -26 19 o 192.834 20.040  46.683    9.1935  59.458    12.698  32.607    13.329  215.795 24.824  154.166 36.398  61.62831       44.05745 
1 1 1 7   -26 20 o 162.454 31.376  35.250    11.860  35.250    11.860  0.0000    0.0000  162.454 31.376  ?       ?       0.000000       31.37609 
1 1 1 7   -26 21 f 135.518 27.085  24.234    8.5514  22.222    11.287  26.945    13.102  126.969 35.464  138.726 38.005  -11.75717      51.98162 
1 1 1 7   -26 22 o 178.676 24.465  41.204    10.277  43.405    15.092  39.300    14.033  176.967 36.535  168.729 35.571  8.237961       50.99165 
1 1 1 7   -26 23 o 243.118 36.975  81.529    21.020  0.0000    0.0000  81.529    21.020  ?       ?       243.118 36.975  0.000000       36.97540 
1 1 1 7   -26 24 o 312.066 19.163  122.215   14.368  130.113   17.694  106.922   24.620  319.309 23.108  277.313 37.753  41.99619       44.26359 
1 1 1 7   -26 25 o 321.982 18.631  130.101   14.421  108.179   19.781  154.970   21.068  285.832 29.069  345.994 25.398  -60.16168      38.60139 
1 1 1 7   -26 26 o 103.631 44.749  7.1984    20.445  7.1984    20.445  0.0000    0.0000  103.631 44.749  ?       ?       0.000000       44.74882 
1 1 1 7   -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -25 0  f 59.501  25.440  0.2939    6.4858  0.2939    6.4858  0.0000    0.0000  59.501  25.440  ?       ?       0.000000       25.44036 
1 1 1 7   -25 1  o 69.184  25.537  4.9313    5.6330  5.7301    8.0392  4.1609    7.8954  78.382  30.155  73.973  29.457  4.408195       42.15482 
1 1 1 7   -25 2  o 447.359 20.131  248.312   21.687  246.328   30.716  250.284   30.624  439.137 29.137  442.944 28.793  -3.807953      40.96342 
1 1 1 7   -25 3  o 78.856  30.068  5.9137    7.9456  0.0000    0.0000  5.9137    7.9456  ?       ?       78.856  30.068  0.000000       30.06816 
1 1 1 7   -25 4  f 353.285 17.395  153.670   14.791  163.547   20.964  143.880   20.871  361.249 24.176  337.887 25.780  23.36255       35.34270 
1 1 1 7   -25 5  o 369.590 19.776  168.955   17.581  163.875   22.442  177.026   28.288  360.877 25.932  371.386 31.857  -10.50827      41.07716 
1 1 1 7   -25 6  o 301.091 23.210  113.245   16.741  113.245   16.741  0.0000    0.0000  301.091 23.210  ?       ?       0.000000       23.20972 
1 1 1 7   -25 7  o 159.664 26.221  32.628    9.7567  26.268    14.452  37.955    13.226  139.593 40.512  169.818 33.450  -30.22543      52.53660 
1 1 1 7   -25 8  o 262.427 20.786  85.493    13.062  80.211    17.961  91.422    19.030  250.294 30.342  267.587 29.971  -17.29323      42.64885 
1 1 1 7   -25 9  o 362.698 33.759  169.269   29.221  0.0000    0.0000  169.269   29.221  ?       ?       362.698 33.759  0.000000       33.75900 
1 1 1 7   -25 10 o 94.207  29.078  11.228    7.2742  17.388    10.450  5.4386    10.132  115.508 34.694  84.095  33.408  31.41370       48.16413 
1 1 1 7   -25 11 o 192.960 19.025  46.193    8.7476  50.747    11.866  40.772    12.947  200.438 25.067  177.093 31.434  23.34505       40.20486 
1 1 1 7   -25 12 o 68.827  29.858  -0.6482   9.1864  -0.6482   9.1864  0.0000    0.0000  68.827  29.858  ?       ?       0.000000       29.85761 
1 1 1 7   -25 13 o 280.986 17.692  97.226    11.941  99.312    16.058  94.645    17.859  281.770 23.829  273.491 27.417  8.279572       36.32507 
1 1 1 7   -25 14 o 356.507 18.024  156.449   15.463  134.635   20.979  182.393   22.879  326.796 26.827  381.700 24.965  -54.90375      36.64575 
1 1 1 7   -25 15 o 342.216 28.513  148.514   23.343  0.0000    0.0000  148.514   23.343  ?       ?       342.216 28.513  0.000000       28.51259 
1 1 1 7   -25 16 o 327.050 24.257  134.057   19.017  110.046   36.417  143.059   22.298  274.776 56.776  336.042 27.732  -61.26648      63.18664 
1 1 1 7   -25 17 o 250.244 19.308  77.672    11.575  75.660    15.273  80.386    17.742  244.204 26.320  250.047 29.988  -5.842087      39.89966 
1 1 1 7   -25 18 o 54.756  26.000  -10.6228  9.2986  -13.2119  10.159  2.7481    23.087  55.464  26.567  108.950 47.298  -53.48632      54.24821 
1 1 1 7   -25 19 o 154.761 29.840  31.443    10.745  31.443    10.745  0.0000    0.0000  154.761 29.840  ?       ?       0.000000       29.84008 
1 1 1 7   -25 20 o 318.544 17.957  125.555   13.754  157.153   20.679  100.487   18.418  352.953 24.418  280.186 27.586  72.76636       36.84039 
1 1 1 7   -25 21 f 383.740 20.993  183.968   19.374  199.296   25.700  163.788   29.488  395.078 27.109  351.489 35.224  43.58954       44.44804 
1 1 1 7   -25 22 o 72.904  33.649  -8.2186   13.820  0.0000    0.0000  -8.2186   13.820  ?       ?       72.904  33.649  0.000000       33.64896 
1 1 1 7   -25 23 o 112.809 29.868  17.103    8.2612  20.499    10.728  12.156    12.949  122.252 34.726  102.528 38.545  19.72372       51.88137 
1 1 1 7   -25 24 o 326.377 20.803  134.125   16.306  123.195   20.666  152.156   26.544  307.552 28.144  337.559 32.992  -30.00677      43.36494 
1 1 1 7   -25 25 f 158.936 32.760  34.581    12.152  34.581    12.152  0.0000    0.0000  158.936 32.760  ?       ?       0.000000       32.75952 
1 1 1 7   -25 26 f 288.734 19.174  104.853   13.290  115.012   18.602  94.260    18.995  297.435 26.171  266.069 30.099  31.36523       39.88575 
1 1 1 7   -25 27 o 176.687 26.647  41.356    11.013  46.377    14.307  34.055    17.254  182.773 33.664  149.148 44.530  33.62491       55.82277 
1 1 1 7   -25 28 o 82.344  35.562  2.4477    12.915  0.0000    0.0000  2.4477    12.915  ?       ?       82.344  35.562  0.000000       35.56170 
1 1 1 7   -25 29 o 245.457 25.457  79.205    14.867  92.796    20.458  63.996    21.641  258.487 33.575  203.415 45.237  55.07249       56.33562 
1 1 1 7   -24 0  o 253.220 15.799  78.845    9.6103  75.530    13.845  81.927    13.351  245.040 23.698  256.062 21.804  -11.02206      32.20265 
1 1 1 7   -24 1  o 367.207 22.323  167.895   19.697  166.295   27.844  169.497   27.867  359.474 32.432  363.156 32.115  -3.682495      45.64263 
1 1 1 7   -24 2  o 369.734 24.745  171.086   21.961  0.0000    0.0000  171.086   21.961  ?       ?       369.734 24.745  0.000000       24.74494 
1 1 1 7   -24 3  o 172.642 18.193  36.965    7.4690  34.618    10.174  39.709    11.000  164.585 26.504  176.461 26.651  -11.87547      37.58623 
1 1 1 7   -24 4  o 76.534  25.847  6.8798    5.6680  15.291    8.1900  -0.8517   7.8522  108.476 30.176  63.339  27.539  45.13668       40.85392 
1 1 1 7   -24 5  o 392.497 22.573  191.016   21.300  191.016   21.300  0.0000    0.0000  392.497 22.573  ?       ?       0.000000       22.57343 
1 1 1 7   -24 6  o 469.885 19.367  271.563   21.923  262.702   28.758  283.858   33.873  458.701 26.076  474.549 29.715  -15.84766      39.53442 
1 1 1 7   -24 7  o 423.395 24.616  222.992   25.053  221.684   35.253  224.327   35.611  415.647 35.470  418.025 35.625  -2.378265      50.27193 
1 1 1 7   -24 8  o 535.789 43.355  377.255   55.602  0.0000    0.0000  377.255   55.602  ?       ?       535.789 43.355  0.000000       43.35504 
1 1 1 7   -24 9  o 250.237 20.502  77.469    12.277  70.475    16.943  85.202    17.815  235.122 30.571  259.517 28.925  -24.39531      42.08648 
1 1 1 7   -24 10 o 426.585 22.175  224.963   22.760  246.728   36.274  210.831   29.229  439.670 34.448  409.075 29.800  30.59525       45.54914 
1 1 1 7   -24 11 o 354.130 19.225  154.270   16.375  137.405   21.424  177.961   25.393  331.113 27.036  376.526 28.138  -45.41208      39.02159 
1 1 1 7   -24 12 o 474.915 26.959  281.852   30.784  286.039   35.092  267.871   64.123  476.063 30.696  431.970 63.370  44.09213       70.41315 
1 1 1 7   -24 13 o 274.370 17.350  92.456    11.433  62.613    15.781  125.428   16.588  221.417 30.317  318.283 21.717  -96.86613      37.29279 
1 1 1 7   -24 14 o 184.194 23.302  42.590    10.130  49.725    19.401  39.916    11.878  191.697 42.984  176.452 28.882  15.24490       51.78606 
1 1 1 7   -24 15 o 178.106 22.280  39.754    9.3712  22.199    15.890  49.116    11.604  131.098 43.258  197.413 24.900  -66.31570      49.91226 
1 1 1 7   -24 16 o 465.964 23.428  269.770   26.271  270.591   41.087  269.203   34.168  456.654 37.601  460.681 30.900  -4.026367      48.66836 
1 1 1 7   -24 17 o 363.271 21.531  163.587   18.798  186.964   29.019  146.684   24.676  382.779 31.686  339.512 30.427  43.26755       43.92950 
1 1 1 7   -24 18 o 243.839 31.288  76.530    17.995  76.530    17.995  0.0000    0.0000  243.839 31.288  ?       ?       0.000000       31.28826 
1 1 1 7   -24 19 o 276.735 19.516  94.856    12.955  112.136   16.507  67.144    20.904  299.567 23.000  223.329 40.251  76.23804       46.35926 
1 1 1 7   -24 20 o 220.753 19.450  60.585    10.260  50.555    12.249  84.161    18.780  199.153 26.105  255.217 31.123  -56.06381      40.62125 
1 1 1 7   -24 21 o 142.237 36.981  27.505    12.816  0.0000    0.0000  27.505    12.816  ?       ?       142.237 36.981  0.000000       36.98129 
1 1 1 7   -24 22 o 204.994 20.471  52.654    9.9959  56.612    13.594  47.995    14.749  209.676 27.519  190.079 33.355  19.59654       43.24215 
1 1 1 7   -24 23 o 299.327 19.570  111.666   14.065  112.948   18.062  109.692   22.417  297.924 25.353  288.758 32.733  9.165527       41.40292 
1 1 1 7   -24 24 o 204.236 25.799  53.754    12.438  53.754    12.438  0.0000    0.0000  204.236 25.799  ?       ?       0.000000       25.79911 
1 1 1 7   -24 25 o 247.010 20.574  76.879    12.158  82.258    15.263  67.541    20.110  252.893 25.340  219.824 39.338  33.06865       46.79325 
1 1 1 7   -24 26 o 267.654 21.156  90.682    13.560  102.686   17.814  74.144    20.908  281.287 26.546  229.621 39.117  51.66608       47.27397 
1 1 1 7   -24 27 o 66.880  31.383  -10.0756  12.828  0.0000    0.0000  -10.0756  12.828  ?       ?       66.880  31.383  0.000000       31.38269 
1 1 1 7   -24 28 o 197.702 24.338  50.891    11.372  55.149    14.690  44.524    17.964  201.460 31.212  171.868 43.315  29.59215       53.38900 
1 1 1 7   -24 29 o 154.308 28.435  32.288    10.203  33.177    14.651  31.451    14.217  149.095 39.913  145.390 39.489  3.704483       56.14670 
1 1 1 7   -24 30 o 171.450 28.241  39.774    11.283  37.732    13.843  43.815    19.474  161.358 36.404  165.301 46.730  -3.943008      59.23618 
1 1 1 7   -23 0  o 157.006 17.157  30.535    6.3978  26.290    9.4080  34.187    8.7261  142.475 28.349  164.813 22.519  -22.33797      36.20423 
1 1 1 7   -23 1  o 220.791 27.070  61.683    14.128  0.0000    0.0000  61.683    14.128  ?       ?       220.791 27.070  0.000000       27.06999 
1 1 1 7   -23 2  o 204.258 19.158  51.620    9.3373  51.420    13.369  51.812    13.047  201.035 28.330  202.122 27.445  -1.087418      39.44380 
1 1 1 7   -23 3  o 325.085 18.255  129.789   14.269  126.982   18.261  134.190   22.867  319.624 23.836  326.247 29.346  -6.622559      37.80682 
1 1 1 7   -23 4  o 232.790 23.243  67.481    12.889  67.481    12.889  0.0000    0.0000  232.790 23.243  ?       ?       0.000000       23.24343 
1 1 1 7   -23 5  o 100.298 22.665  12.863    5.3585  21.915    7.8678  5.0316    7.3181  130.901 25.814  75.352  28.826  55.54949       38.69468 
1 1 1 7   -23 6  o 397.656 17.295  193.399   16.564  205.587   21.614  176.055   25.785  408.396 22.003  375.096 28.691  33.29990       36.15687 
1 1 1 7   -23 7  o 545.934 34.380  376.697   45.083  0.0000    0.0000  376.697   45.083  ?       ?       545.934 34.380  0.000000       34.37984 
1 1 1 7   -23 8  o 479.573 20.859  282.487   24.093  286.357   33.701  278.441   34.457  478.892 29.289  471.586 30.427  7.306854       42.23318 
1 1 1 7   -23 9  o 289.750 14.365  102.333   10.018  95.311    13.920  109.876   14.427  278.096 20.886  298.909 20.109  -20.81378      28.99331 
1 1 1 7   -23 10 o 154.893 18.950  29.748    6.9389  26.074    8.7307  36.049    11.433  143.137 26.231  168.067 29.239  -24.92999      39.28096 
1 1 1 7   -23 11 o 262.046 20.054  84.548    12.591  84.548    12.591  0.0000    0.0000  262.046 20.054  ?       ?       0.000000       20.05389 
1 1 1 7   -23 12 o 335.536 16.489  137.562   13.316  141.396   17.156  131.751   21.121  338.912 21.071  325.012 27.165  13.90005       34.37961 
1 1 1 7   -23 13 o 234.012 16.041  67.039    9.0080  61.877    11.191  76.536    15.180  223.657 20.971  247.529 25.780  -23.87181      33.23202 
1 1 1 7   -23 14 o 419.885 29.622  220.949   29.835  0.0000    0.0000  220.949   29.835  ?       ?       419.885 29.622  0.000000       29.62168 
1 1 1 7   -23 15 o 579.613 24.686  416.102   34.465  423.819   48.246  408.061   49.250  577.865 34.743  565.771 36.248  12.09467       50.20922 
1 1 1 7   -23 16 o 149.241 25.102  28.284    8.7237  38.817    11.683  15.011    13.115  174.266 28.772  112.510 39.272  61.75538       48.68382 
1 1 1 7   -23 17 o 252.549 26.576  80.183    15.961  80.183    15.961  0.0000    0.0000  252.549 26.576  ?       ?       0.000000       26.57623 
1 1 1 7   -23 18 o 300.045 18.492  110.817   13.330  167.703   20.063  65.855    17.837  367.647 22.715  225.516 33.801  142.1306       40.72420 
1 1 1 7   -23 19 o 159.120 23.628  32.029    8.8018  9.2355    12.655  53.390    12.250  98.331  37.832  205.704 25.193  -107.3734      45.45287 
1 1 1 7   -23 20 o 221.221 36.377  64.470    18.754  0.0000    0.0000  64.470    18.754  ?       ?       221.221 36.377  0.000000       36.37712 
1 1 1 7   -23 21 o 360.985 20.770  161.611   18.025  154.349   22.395  174.967   30.372  349.720 26.727  367.190 34.672  -17.46979      43.77728 
1 1 1 7   -23 22 o 273.276 18.917  92.516    12.403  90.592    14.741  97.180    22.953  268.806 22.933  271.526 35.894  -2.720001      42.59423 
1 1 1 7   -23 23 o 413.749 21.751  213.627   21.650  240.246   28.109  174.807   33.946  435.141 26.888  360.814 39.620  74.32739       47.88260 
1 1 1 7   -23 24 o 237.113 23.194  71.079    13.108  72.601    14.644  64.946    29.398  238.382 25.859  204.829 57.243  33.55252       62.81335 
1 1 1 7   -23 25 o 176.180 23.283  39.655    9.6611  41.542    13.666  37.770    13.660  175.608 33.456  166.424 35.104  9.184341       48.49282 
1 1 1 7   -23 26 o 220.509 28.263  63.582    14.700  76.377    24.068  55.968    18.566  229.608 45.029  199.385 39.962  30.22266       60.20433 
1 1 1 7   -23 27 o 159.187 32.646  34.657    12.125  20.560    17.338  48.149    16.962  122.794 44.889  183.894 39.392  -61.09963      59.72228 
1 1 1 7   -23 28 o 240.285 21.449  73.514    12.312  57.845    17.817  87.835    17.033  202.291 37.874  258.498 27.727  -56.20677      46.93816 
1 1 1 7   -23 29 o 64.794  28.293  -0.2386   8.3636  3.3590    10.640  -6.0560   13.530  78.471  33.024  72.961  33.537  5.509644       47.06735 
1 1 1 7   -23 30 o 92.680  34.667  10.502    10.446  10.502    10.446  0.0000    0.0000  92.680  34.667  ?       ?       0.000000       34.66661 
1 1 1 7   -23 31 o 181.929 22.041  42.961    9.4839  35.250    11.222  62.228    17.739  159.837 30.188  207.958 36.673  -48.12131      47.49993 
1 1 1 7   -22 0  o 687.357 54.573  644.245   89.818  0.0000    0.0000  644.245   89.818  ?       ?       687.357 54.573  0.000000       54.57310 
1 1 1 7   -22 1  o 308.836 18.466  117.071   13.705  112.737   17.690  123.579   21.677  301.142 24.544  313.651 28.953  -12.50818      37.95608 
1 1 1 7   -22 2  o 153.931 21.321  29.599    7.7110  30.546    11.233  28.755    10.604  153.779 31.321  149.328 30.448  4.451050       43.68171 
1 1 1 7   -22 3  o 240.555 22.097  71.589    12.690  71.589    12.690  0.0000    0.0000  240.555 22.097  ?       ?       0.000000       22.09688 
1 1 1 7   -22 4  f 356.489 19.343  155.723   16.585  171.085   26.967  146.377   21.033  369.753 30.480  343.693 25.531  26.05951       39.75961 
1 1 1 7   -22 5  o 255.934 14.874  79.880    9.1507  78.515    13.628  81.001    12.348  252.053 22.637  256.668 20.087  -4.614944      30.26432 
1 1 1 7   -22 6  o 199.363 25.972  49.727    12.204  0.0000    0.0000  49.727    12.204  ?       ?       199.363 25.972  0.000000       25.97233 
1 1 1 7   -22 7  o 545.388 25.350  366.635   33.287  336.479   52.765  386.571   42.902  512.570 43.037  556.642 32.060  -44.07227      53.66556 
1 1 1 7   -22 8  o 415.355 21.232  211.520   21.220  203.886   33.361  216.707   27.500  402.647 34.656  418.311 27.380  -15.66501      44.16666 
1 1 1 7   -22 9  o 84.145  28.486  8.1856    6.8841  -7.4619   12.564  14.898    8.2293  71.771  32.736  108.105 30.313  -36.33361      44.61593 
1 1 1 7   -22 10 f 568.265 33.897  404.081   46.292  404.081   46.292  0.0000    0.0000  568.265 33.897  ?       ?       0.000000       33.89668 
1 1 1 7   -22 11 o 127.579 26.388  20.754    7.8592  7.6023    10.766  35.758    11.499  91.710  34.993  167.710 29.477  -75.99998      45.75319 
1 1 1 7   -22 12 f 229.848 20.175  65.022    11.082  49.992    14.893  83.667    16.588  198.151 32.239  259.190 26.899  -61.03894      41.98752 
1 1 1 7   -22 13 o 376.638 33.338  178.281   30.001  0.0000    0.0000  178.281   30.001  ?       ?       376.638 33.338  0.000000       33.33809 
1 1 1 7   -22 14 o 246.525 21.004  74.899    12.382  79.976    17.441  69.741    17.581  252.494 29.146  234.704 31.848  17.78970       43.17173 
1 1 1 7   -22 15 o 398.538 20.841  194.987   19.983  191.715   25.199  200.531   32.801  393.073 26.713  398.545 34.428  -5.471588      43.57577 
1 1 1 7   -22 16 o 366.456 25.904  166.654   22.770  166.654   22.770  0.0000    0.0000  366.456 25.904  ?       ?       0.000000       25.90404 
1 1 1 7   -22 17 o 166.440 21.433  34.536    8.4126  45.739    11.760  22.793    12.040  190.596 26.253  132.072 36.530  58.52444       44.98500 
1 1 1 7   -22 18 f 300.984 18.324  111.205   13.252  119.617   18.040  101.346   19.531  310.298 24.274  283.760 28.913  26.53799       37.75172 
1 1 1 7   -22 19 o 441.822 32.521  247.488   34.446  0.0000    0.0000  247.488   34.446  ?       ?       441.822 32.521  0.000000       32.52115 
1 1 1 7   -22 20 o 447.559 21.020  247.291   22.649  254.292   31.674  239.966   32.398  449.178 29.369  435.224 31.037  13.95380       42.73032 
1 1 1 7   -22 21 o 178.079 21.382  39.680    9.0090  53.338    12.400  24.413    13.111  205.431 25.553  135.219 38.382  70.21161       46.11041 
1 1 1 7   -22 22 o 325.445 20.435  131.224   15.975  133.390   19.741  127.114   27.192  325.937 25.284  311.545 36.866  14.39230       44.70322 
1 1 1 7   -22 23 o 231.361 23.889  67.413    13.152  67.413    13.152  0.0000    0.0000  231.361 23.889  ?       ?       0.000000       23.88935 
1 1 1 7   -22 24 o 185.954 22.298  43.628    9.8111  50.584    14.811  38.189    13.097  196.090 32.418  169.519 33.189  26.57086       46.39429 
1 1 1 7   -22 25 o 138.336 30.926  25.512    10.069  35.842    13.480  12.479    15.143  162.613 35.348  107.612 41.389  55.00125       54.42945 
1 1 1 7   -22 26 o 145.688 43.479  30.307    16.452  0.0000    0.0000  30.307    16.452  ?       ?       145.688 43.479  0.000000       43.47879 
1 1 1 7   -22 27 o 203.247 22.550  52.638    10.879  52.905    13.557  52.156    18.232  200.560 28.826  191.779 40.642  8.780716       49.82695 
1 1 1 7   -22 28 o 148.340 26.208  29.016    9.0427  26.758    11.060  33.568    15.706  139.025 33.374  151.497 41.653  -12.47229      53.37450 
1 1 1 7   -22 29 f 256.312 26.605  85.953    16.224  85.953    16.224  0.0000    0.0000  256.312 26.605  ?       ?       0.000000       26.60451 
1 1 1 7   -22 30 o 143.644 28.413  27.973    9.5044  23.344    12.157  35.251    15.244  126.954 37.245  153.899 40.489  -26.94565      55.01415 
1 1 1 7   -22 31 o 212.584 23.497  58.948    11.858  43.620    15.581  80.050    18.281  172.114 38.465  240.693 32.272  -68.57921      50.21046 
1 1 1 7   -22 32 o 88.441  35.555  7.9068    11.615  0.0000    0.0000  7.9068    11.615  ?       ?       88.441  35.555  0.000000       35.55464 
1 1 1 7   -21 0  o 105.383 23.474  14.173    5.8191  22.068    8.2658  6.4147    8.1937  131.348 26.970  81.868  30.686  49.48047       40.85362 
1 1 1 7   -21 1  o 451.985 19.602  250.005   21.339  249.663   30.240  250.344   30.117  448.497 28.069  449.180 27.911  -0.6829834     39.58344 
1 1 1 7   -21 2  o 150.232 31.933  29.051    11.225  29.051    11.225  0.0000    0.0000  150.232 31.933  ?       ?       0.000000       31.93252 
1 1 1 7   -21 3  o 160.051 16.216  31.459    6.1797  43.008    9.6190  23.343    8.0640  186.313 21.796  135.724 25.547  50.58833       33.58176 
1 1 1 7   -21 4  o 375.456 19.737  172.387   17.827  166.354   28.099  176.452   23.063  364.918 32.225  378.287 25.401  -13.36838      41.03254 
1 1 1 7   -21 5  o 196.922 21.573  47.910    10.088  0.0000    0.0000  47.910    10.088  ?       ?       196.922 21.573  0.000000       21.57254 
1 1 1 7   -21 6  o 338.837 20.853  140.592   16.976  141.252   23.813  139.910   24.207  337.246 29.545  335.414 30.217  1.831818       42.26100 
1 1 1 7   -21 7  o 236.939 19.982  68.892    11.324  62.463    15.738  75.794    16.305  223.209 29.962  246.800 27.852  -23.59044      40.90765 
1 1 1 7   -21 8  o 340.288 19.004  141.408   15.550  150.647   24.844  135.458   19.939  348.406 29.823  331.605 25.092  16.80142       38.97433 
1 1 1 7   -21 9  o 143.719 29.692  26.347    9.9613  26.347    9.9613  0.0000    0.0000  143.719 29.692  ?       ?       0.000000       29.69204 
1 1 1 7   -21 10 o 520.680 27.919  334.221   34.967  324.120   49.185  344.543   49.720  506.949 40.525  523.231 39.655  -16.28180      56.69924 
1 1 1 7   -21 11 o 597.695 25.618  438.822   36.880  421.990   47.135  465.394   59.222  582.452 33.663  607.756 40.595  -25.30463      52.73688 
1 1 1 7   -21 12 o 363.124 26.667  162.788   23.215  0.0000    0.0000  162.788   23.215  ?       ?       363.124 26.667  0.000000       26.66692 
1 1 1 7   -21 13 o 578.017 24.681  410.283   34.363  404.842   48.257  415.880   48.943  569.149 35.293  576.871 35.311  -7.722595      49.92511 
1 1 1 7   -21 14 o 429.308 19.142  225.079   19.790  200.256   34.412  237.344   24.190  398.984 36.116  439.804 22.861  -40.82019      42.74338 
1 1 1 7   -21 15 o 220.816 31.294  61.558    16.216  61.558    16.216  0.0000    0.0000  220.816 31.294  ?       ?       0.000000       31.29366 
1 1 1 7   -21 16 o 75.783  31.310  2.3183    9.3084  2.1274    10.547  2.9909    19.796  79.547  33.136  106.081 44.865  -26.53377      55.77559 
1 1 1 7   -21 17 o 257.016 18.859  81.045    11.620  89.796    14.794  66.949    18.776  269.601 22.947  228.800 35.110  40.80107       41.94397 
1 1 1 7   -21 18 o 174.749 23.692  38.198    9.7381  45.473    13.985  31.350    13.568  188.573 31.852  154.728 36.852  33.84512       48.70934 
1 1 1 7   -21 19 o 292.447 24.196  106.113   16.931  100.993   32.280  108.055   19.885  273.362 50.781  293.653 28.403  -20.29065      58.18507 
1 1 1 7   -21 20 o 209.110 21.226  54.253    10.568  48.058    13.337  64.705    17.323  194.266 29.351  224.651 32.916  -30.38535      44.10143 
1 1 1 7   -21 21 o 458.780 23.546  260.931   25.992  270.421   33.058  245.565   42.065  463.516 29.698  433.996 40.619  29.51965       50.31798 
1 1 1 7   -21 22 o 378.056 26.904  179.433   24.395  179.433   24.395  0.0000    0.0000  378.056 26.904  ?       ?       0.000000       26.90367 
1 1 1 7   -21 23 o 277.117 19.584  95.037    13.018  105.299   16.714  79.212    20.756  289.983 24.091  245.727 36.060  44.25592       43.36734 
1 1 1 7   -21 24 o 149.989 26.879  29.047    9.3756  33.413    11.865  21.788    15.298  159.245 31.973  128.585 42.445  30.66022       53.14007 
1 1 1 7   -21 25 o 421.452 30.276  228.011   30.600  0.0000    0.0000  228.011   30.600  ?       ?       421.452 30.276  0.000000       30.27620 
1 1 1 7   -21 26 o 109.187 32.108  15.820    9.0257  0.0278    11.423  42.063    14.726  76.776  33.300  176.195 35.839  -99.41970      48.92199 
1 1 1 7   -21 27 o 257.166 19.003  82.548    11.715  111.487   16.329  51.854    16.817  296.919 22.957  194.398 37.187  102.5214       43.70258 
1 1 1 7   -21 28 o 345.980 34.144  160.716   28.148  160.716   28.148  0.0000    0.0000  345.980 34.144  ?       ?       0.000000       34.14373 
1 1 1 7   -21 29 o 77.169  29.445  6.1013    7.6228  12.838    11.161  0.2107    10.436  100.618 36.121  72.838  31.708  27.78024       48.06425 
1 1 1 7   -21 30 o 191.710 24.966  48.018    11.281  43.028    14.663  55.257    17.659  174.506 35.999  196.297 38.639  -21.79045      52.80979 
1 1 1 7   -21 31 o 159.235 35.654  36.378    13.365  0.0000    0.0000  36.378    13.365  ?       ?       159.235 35.654  0.000000       35.65417 
1 1 1 7   -21 32 o 179.758 21.478  41.854    9.1368  36.702    10.971  53.512    16.504  163.935 28.770  192.049 36.938  -28.11377      46.81976 
1 1 1 7   -20 0  o 367.138 16.949  164.316   14.982  163.092   21.206  165.535   21.170  363.906 24.276  366.700 24.045  -2.793915      34.16872 
1 1 1 7   -20 1  o 338.452 17.379  139.687   14.153  141.795   18.375  136.613   22.191  339.847 22.523  332.053 27.941  7.793884       35.88823 
1 1 1 7   -20 2  o 313.603 16.556  119.811   12.491  119.470   16.473  120.273   19.159  312.068 22.006  312.235 25.642  -0.1671753     33.78972 
1 1 1 7   -20 3  o 115.617 17.027  16.581    4.6106  19.045    6.2275  13.592    6.8589  123.198 21.732  103.398 27.139  19.80009       34.76772 
1 1 1 7   -20 4  o 437.719 23.772  234.696   25.027  232.165   50.844  235.505   28.751  424.772 50.572  437.448 27.361  -12.67538      57.49885 
1 1 1 7   -20 5  o 597.042 44.692  449.809   63.952  0.0000    0.0000  449.809   63.952  ?       ?       597.042 44.692  0.000000       44.69235 
1 1 1 7   -20 6  o 218.656 16.453  58.341    8.6217  55.457    11.085  62.758    13.717  212.243 21.950  225.161 25.693  -12.91791      33.79237 
1 1 1 7   -20 7  o 295.391 19.396  106.532   13.756  106.560   19.376  106.505   19.532  293.731 27.648  293.597 27.890  0.1346436      39.27173 
1 1 1 7   -20 8  o 53.255  23.838  -2.7439   6.3033  -2.7439   6.3033  0.0000    0.0000  53.255  23.838  ?       ?       0.000000       23.83774 
1 1 1 7   -20 9  o 133.942 17.801  22.161    5.6139  21.119    6.8973  24.206    9.6629  129.776 22.848  137.875 29.893  -8.098526      37.62496 
1 1 1 7   -20 10 o 45.400  20.151  -1.5770   4.4066  -2.7571   5.6790  0.2087    6.9858  50.004  22.485  62.581  26.568  -12.57689      34.80578 
1 1 1 7   -20 11 o 243.589 38.351  75.284    21.809  0.0000    0.0000  75.284    21.809  ?       ?       243.589 38.351  0.000000       38.35081 
1 1 1 7   -20 12 o 132.065 25.956  22.054    7.9804  20.844    11.269  23.272    11.303  127.840 35.334  134.718 34.581  -6.878403      49.44002 
1 1 1 7   -20 13 o 174.455 20.204  37.531    8.3523  51.138    13.859  29.771    10.467  202.058 29.261  153.228 29.362  48.83034       41.45296 
1 1 1 7   -20 14 o 302.281 16.330  111.259   11.873  106.628   15.014  118.991   19.399  295.020 21.222  310.613 26.111  -15.59308      33.64703 
1 1 1 7   -20 15 o 343.133 21.567  144.207   17.776  144.207   17.776  0.0000    0.0000  343.133 21.567  ?       ?       0.000000       21.56707 
1 1 1 7   -20 16 o 157.891 20.431  30.894    7.6057  47.571    12.089  19.969    9.7847  195.176 26.327  124.700 32.259  70.47602       41.63871 
1 1 1 7   -20 17 o 768.959 31.409  733.773   58.187  766.170   82.172  701.191   82.407  775.682 44.061  739.910 46.365  35.77197       63.96152 
1 1 1 7   -20 18 o 86.120  34.970  4.2029    11.363  0.0000    0.0000  4.2029    11.363  ?       ?       86.120  34.970  0.000000       34.97037 
1 1 1 7   -20 19 o 260.826 16.496  83.146    10.334  67.178    14.440  99.911    14.797  232.026 26.238  284.806 21.682  -52.77962      34.03785 
1 1 1 7   -20 20 o 300.946 20.535  111.406   14.830  112.322   21.685  110.602   20.327  298.896 30.477  297.251 28.681  1.645020       41.85015 
1 1 1 7   -20 21 o 112.358 37.355  15.485    11.843  15.485    11.843  0.0000    0.0000  112.358 37.355  ?       ?       0.000000       37.35454 
1 1 1 7   -20 22 o 409.331 19.568  206.017   19.281  208.106   22.982  201.052   35.431  409.843 23.323  394.853 37.622  14.98956       44.26502 
1 1 1 7   -20 23 o 223.625 20.387  62.049    10.886  55.481    16.390  67.234    14.561  206.426 34.075  230.732 26.629  -24.30551      43.24546 
1 1 1 7   -20 24 o 417.376 38.878  228.714   38.724  0.0000    0.0000  228.714   38.724  ?       ?       417.376 38.878  0.000000       38.87769 
1 1 1 7   -20 25 o 73.931  29.642  3.8242    8.0498  0.2006    10.225  9.7300    13.054  73.744  31.744  99.522  38.390  -25.77856      49.81400 
1 1 1 7   -20 26 o 240.000 18.206  71.419    10.470  77.706    14.851  65.205    14.764  247.502 25.205  225.383 27.715  22.11899       37.46229 
1 1 1 7   -20 27 o 263.282 27.280  89.022    17.089  89.022    17.089  0.0000    0.0000  263.282 27.280  ?       ?       0.000000       27.27994 
1 1 1 7   -20 28 o 135.524 28.252  24.381    8.9436  18.623    13.034  29.505    12.295  117.566 39.190  146.357 35.224  -28.79146      52.69312 
1 1 1 7   -20 29 o 337.540 21.222  143.860   17.207  141.655   21.115  148.219   29.688  330.790 26.665  327.189 38.308  3.601044       46.67499 
1 1 1 7   -20 30 o 204.727 28.935  55.817    13.903  0.0000    0.0000  55.817    13.903  ?       ?       204.727 28.935  0.000000       28.93517 
1 1 1 7   -20 31 o 128.391 29.014  22.538    8.7809  18.683    11.121  28.921    14.309  114.879 36.033  139.623 40.249  -24.74456      54.02234 
1 1 1 7   -20 32 o 65.790  27.970  1.5567    7.7613  2.9869    10.751  0.0004    11.215  77.372  32.908  73.679  32.450  3.692207       46.21584 
1 1 1 7   -20 33 o 121.316 36.609  21.694    11.615  21.694    11.615  0.0000    0.0000  121.316 36.609  ?       ?       0.000000       36.60882 
1 1 1 7   -19 0  o 346.395 16.442  146.003   13.711  129.407   19.303  162.903   19.478  324.366 24.839  364.774 22.224  -40.40820      33.32960 
1 1 1 7   -19 1  o 508.104 38.933  322.720   47.395  322.720   47.395  0.0000    0.0000  508.104 38.933  ?       ?       0.000000       38.93342 
1 1 1 7   -19 2  o 694.223 25.578  589.594   42.796  562.042   56.308  627.277   65.852  674.022 34.720  710.180 38.552  -36.15753      51.88250 
1 1 1 7   -19 3  o 783.909 31.138  755.568   58.812  761.515   83.166  749.619   83.179  779.744 44.362  773.373 44.741  6.370850       63.00563 
1 1 1 7   -19 4  f 467.892 28.122  268.721   31.620  0.0000    0.0000  268.721   31.620  ?       ?       467.892 28.122  0.000000       28.12210 
1 1 1 7   -19 5  o 312.526 17.571  118.867   13.204  128.776   21.350  112.729   16.804  323.474 27.602  303.410 23.114  20.06366       36.00182 
1 1 1 7   -19 6  o 375.087 16.998  170.964   15.352  169.439   21.609  172.519   21.815  372.146 24.182  375.525 24.191  -3.378967      34.20506 
1 1 1 7   -19 7  o 562.845 42.130  395.184   56.833  395.184   56.833  0.0000    0.0000  562.845 42.130  ?       ?       0.000000       42.13004 
1 1 1 7   -19 8  o 438.826 18.850  234.184   19.924  214.956   27.949  254.052   28.411  418.543 27.817  455.627 25.936  -37.08395      38.03221 
1 1 1 7   -19 9  o 118.226 17.032  17.294    4.7214  20.088    5.8909  12.275    7.8946  127.118 19.843  99.763  30.197  27.35477       36.13371 
1 1 1 7   -19 10 o 293.286 27.577  105.989   19.297  0.0000    0.0000  105.989   19.297  ?       ?       293.286 27.577  0.000000       27.57687 
1 1 1 7   -19 11 o 303.012 19.712  111.999   14.342  103.880   20.085  120.444   20.485  289.964 29.084  312.810 27.402  -22.84659      39.95893 
1 1 1 7   -19 12 o 145.689 17.012  26.091    5.8712  31.244    8.1880  20.637    8.4233  158.777 21.947  127.477 28.125  31.30035       35.67477 
1 1 1 7   -19 13 o 199.590 14.118  48.492    6.7590  44.659    10.095  51.607    9.0997  190.236 22.410  205.331 18.557  -15.09451      29.09542 
1 1 1 7   -19 14 o 501.801 29.599  309.826   35.698  309.826   35.698  0.0000    0.0000  501.801 29.599  ?       ?       0.000000       29.59856 
1 1 1 7   -19 15 f 657.310 24.711  528.410   39.145  608.974   47.575  359.555   68.876  704.414 28.031  528.338 54.792  176.0767       61.54603 
1 1 1 7   -19 16 o 702.579 25.859  604.908   43.787  598.466   57.412  613.866   67.702  694.880 34.329  700.423 40.206  -5.542542      52.86744 
1 1 1 7   -19 17 o 177.431 31.865  39.974    13.148  0.0000    0.0000  39.974    13.148  ?       ?       177.431 31.865  0.000000       31.86487 
1 1 1 7   -19 18 o 422.303 19.578  217.778   19.907  219.260   23.941  214.459   35.834  422.661 23.555  413.372 36.273  9.289825       43.25063 
1 1 1 7   -19 19 o 425.774 18.220  221.216   18.685  226.785   24.105  212.833   29.575  429.643 23.327  413.895 29.797  15.74762       37.84179 
1 1 1 7   -19 20 o 436.249 35.960  240.145   37.537  240.145   37.537  0.0000    0.0000  436.249 35.960  ?       ?       0.000000       35.96014 
1 1 1 7   -19 21 f 131.276 26.419  22.006    8.0829  18.896    10.780  26.000    12.216  121.158 34.937  141.101 35.808  -19.94284      50.02785 
1 1 1 7   -19 22 o 213.190 19.870  56.135    10.109  56.441    12.730  55.612    16.632  212.301 25.337  207.697 34.371  4.604019       42.70020 
1 1 1 7   -19 23 o 256.256 30.926  83.517    18.746  0.0000    0.0000  83.517    18.746  ?       ?       256.256 30.926  0.000000       30.92603 
1 1 1 7   -19 24 o 185.945 19.946  42.998    8.8141  30.143    11.636  60.306    13.502  151.498 32.768  218.540 26.106  -67.04198      41.89542 
1 1 1 7   -19 25 o 125.176 29.286  20.532    8.6922  27.221    10.898  8.8327    14.411  143.590 32.228  100.848 39.914  42.74254       51.30072 
1 1 1 7   -19 26 o 206.926 22.649  53.857    11.130  52.901    13.319  56.071    20.263  202.996 27.916  201.572 42.953  1.424316       51.22811 
1 1 1 7   -19 27 o 166.613 29.989  36.441    11.619  36.441    11.619  0.0000    0.0000  166.613 29.989  ?       ?       0.000000       29.98870 
1 1 1 7   -19 28 o 314.860 18.703  123.286   14.153  124.133   16.691  121.119   26.697  314.107 22.153  299.156 37.808  14.95135       43.81977 
1 1 1 7   -19 29 o 266.905 20.717  89.701    13.245  70.091    24.125  98.163    15.847  217.829 47.238  277.428 23.893  -59.59880      52.93716 
1 1 1 7   -19 30 o 92.904  33.959  10.375    9.9229  31.641    15.061  -5.9372   13.191  147.239 40.907  72.674  33.297  74.56505       52.74571 
1 1 1 7   -19 31 o 110.769 29.262  16.788    7.9409  17.396    9.5971  15.468    14.140  111.828 33.167  108.820 40.406  3.008484       52.27533 
1 1 1 7   -19 32 o 115.215 30.861  18.538    8.7561  13.876    11.543  24.857    13.438  102.042 36.721  129.360 39.448  -27.31776      53.89460 
1 1 1 7   -19 33 o 88.887  35.662  8.1765    11.660  8.1765    11.660  0.0000    0.0000  88.887  35.662  ?       ?       0.000000       35.66185 
1 1 1 7   -18 0  o 313.788 28.140  121.388   21.091  121.388   21.091  0.0000    0.0000  313.788 28.140  ?       ?       0.000000       28.13951 
1 1 1 7   -18 1  o 657.786 29.593  530.705   46.874  512.477   60.013  559.224   75.065  642.694 38.859  667.427 46.884  -24.73346      60.89480 
1 1 1 7   -18 2  f 647.335 32.929  515.543   51.294  484.507   72.497  546.653   72.583  620.560 48.782  660.932 45.771  -40.37103      66.89297 
1 1 1 7   -18 3  o 292.137 27.448  105.057   19.132  0.0000    0.0000  105.057   19.132  ?       ?       292.137 27.448  0.000000       27.44766 
1 1 1 7   -18 4  o 313.789 13.074  119.356   9.8825  113.953   13.876  124.917   14.078  305.887 18.882  320.402 18.275  -14.51563      26.27781 
1 1 1 7   -18 5  o 460.805 20.978  258.444   23.277  229.333   37.307  277.002   29.786  430.445 36.236  476.065 26.015  -45.61908      44.60740 
1 1 1 7   -18 6  o 404.417 26.324  200.156   25.562  200.156   25.562  0.0000    0.0000  404.417 26.324  ?       ?       0.000000       26.32438 
1 1 1 7   -18 7  f 186.435 17.862  42.524    7.9413  47.471    11.241  37.595    11.220  196.051 24.267  173.465 27.726  22.58527       36.84603 
1 1 1 7   -18 8  o 510.792 20.611  317.311   25.365  281.966   35.796  352.952   35.946  479.128 31.114  537.158 27.813  -58.03006      41.73335 
1 1 1 7   -18 9  o 322.015 22.780  126.693   17.595  0.0000    0.0000  126.693   17.595  ?       ?       322.015 22.780  0.000000       22.77953 
1 1 1 7   -18 10 o 497.271 30.760  303.593   36.747  341.950   63.690  284.453   44.991  520.377 51.365  478.738 39.272  41.63950       64.65810 
1 1 1 7   -18 11 f 314.531 15.722  120.142   11.901  114.007   16.455  126.869   17.232  305.401 22.475  322.288 22.284  -16.88657      31.64949 
1 1 1 7   -18 12 o 439.042 17.395  234.085   18.402  222.835   28.185  242.443   24.295  426.411 27.525  445.907 22.642  -19.49628      35.64111 
1 1 1 7   -18 13 o 81.210  28.360  7.1848    6.8402  7.1848    6.8402  0.0000    0.0000  81.210  28.360  ?       ?       0.000000       28.36027 
1 1 1 7   -18 14 o 479.521 17.315  279.250   20.013  302.607   26.012  245.372   31.328  498.362 21.672  446.915 29.195  51.44632       36.35938 
1 1 1 7   -18 15 o 110.423 25.503  15.466    6.6615  12.427    9.2817  18.695    9.5665  101.985 33.024  121.259 32.157  -19.27361      46.09440 
1 1 1 7   -18 16 f 819.281 60.843  867.421   119.484 0.0000    0.0000  867.421   119.484 ?       ?       819.281 60.843  0.000000       60.84253 
1 1 1 7   -18 17 o 657.781 29.627  532.123   46.928  543.230   74.308  524.755   60.524  655.412 47.279  648.940 38.809  6.472107       61.16764 
1 1 1 7   -18 18 o 329.744 21.384  133.059   16.932  145.753   23.718  119.867   24.180  343.319 28.883  310.003 32.805  33.31613       43.70757 
1 1 1 7   -18 19 o 588.530 30.308  428.211   42.918  428.211   42.918  0.0000    0.0000  588.530 30.308  ?       ?       0.000000       30.30794 
1 1 1 7   -18 20 o 334.556 19.615  136.944   15.774  149.741   19.846  114.997   25.991  348.841 23.706  301.424 36.456  47.41629       43.48618 
1 1 1 7   -18 21 o 270.212 15.777  89.088    10.247  86.438    13.055  93.340    16.538  265.160 20.554  274.378 25.249  -9.217712      32.55770 
1 1 1 7   -18 22 o 466.130 26.461  269.221   29.656  0.0000    0.0000  269.221   29.656  ?       ?       466.130 26.461  0.000000       26.46123 
1 1 1 7   -18 23 o 186.235 29.768  44.228    12.933  47.650    20.974  42.129    16.429  187.658 46.526  178.584 39.184  9.073868       60.82859 
1 1 1 7   -18 24 o 112.492 28.488  16.408    7.7437  5.5734    9.1500  43.757    14.537  82.006  31.999  183.266 34.111  -101.2603      46.77072 
1 1 1 7   -18 25 o 142.440 25.119  25.938    8.3224  35.194    13.131  19.724    10.760  163.283 34.397  122.387 34.781  40.89559       48.91739 
1 1 1 7   -18 26 o 216.967 25.030  59.520    12.871  59.520    12.871  0.0000    0.0000  216.967 25.030  ?       ?       0.000000       25.02984 
1 1 1 7   -18 27 o 157.509 22.588  31.472    8.3438  26.147    10.158  42.515    14.629  140.586 30.784  178.260 35.242  -37.67310      46.79326 
1 1 1 7   -18 28 o 155.861 26.312  31.492    9.5487  26.678    12.390  38.534    14.985  139.594 36.395  167.415 37.955  -27.82146      52.58475 
1 1 1 7   -18 29 o 174.616 39.587  42.795    16.302  0.0000    0.0000  42.795    16.302  ?       ?       174.616 39.587  0.000000       39.58683 
1 1 1 7   -18 30 f 176.340 23.490  40.060    9.7517  28.698    12.807  55.736    15.043  142.661 36.908  203.772 31.601  -61.11131      48.58786 
1 1 1 7   -18 31 o 278.104 22.940  99.176    15.265  100.791   20.017  96.931    23.600  274.177 30.770  261.871 38.475  12.30554       49.26643 
1 1 1 7   -18 32 o 78.008  32.522  3.8761    10.172  3.8761    10.172  0.0000    0.0000  78.008  32.522  ?       ?       0.000000       32.52181 
1 1 1 7   -18 33 o 124.065 27.814  21.152    8.1247  24.344    11.993  18.445    11.045  128.413 36.795  112.954 35.973  15.45843       51.45794 
1 1 1 7   -18 34 o 95.655  34.289  12.221    10.053  5.2484    14.695  18.356    13.783  89.139  38.207  112.230 40.159  -23.09084      55.43034 
1 1 1 7   -17 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -17 10 o 110.773 19.055  15.299    4.9122  12.551    6.6560  18.585    7.2797  99.843  26.978  121.322 25.657  -21.47822      37.23055 
1 1 1 7   -17 11 o 531.219 27.645  344.961   35.333  336.534   49.818  353.489   50.119  521.157 39.898  534.458 39.113  -13.30054      55.87224 
1 1 1 7   -17 12 o 211.182 17.528  54.424    8.8562  54.424    8.8562  0.0000    0.0000  211.182 17.528  ?       ?       0.000000       17.52818 
1 1 1 7   -17 13 o 356.690 16.261  154.457   13.966  201.641   19.734  107.113   19.767  407.077 20.142  294.985 28.096  112.0924       34.56978 
1 1 1 7   -17 14 o 329.656 20.313  132.452   16.088  124.371   22.589  140.769   22.919  317.620 29.807  338.403 28.312  -20.78378      41.10996 
1 1 1 7   -17 15 o 541.716 32.656  361.172   42.510  0.0000    0.0000  361.172   42.510  ?       ?       541.716 32.656  0.000000       32.65607 
1 1 1 7   -17 16 o 770.994 38.627  736.337   71.670  717.160   100.992 755.793   101.726 750.343 56.158  771.194 54.998  -20.85114      78.60345 
1 1 1 7   -17 17 o 233.763 15.430  66.516    8.6592  58.424    11.312  77.969    13.458  218.060 21.778  252.113 22.341  -34.05305      31.19980 
1 1 1 7   -17 18 o 255.931 19.914  80.117    12.208  94.802    17.145  65.017    17.386  277.364 25.904  227.702 32.552  49.66148       41.60108 
1 1 1 7   -17 19 o 738.715 41.860  684.287   74.349  684.287   74.349  0.0000    0.0000  738.715 41.860  ?       ?       0.000000       41.86011 
1 1 1 7   -17 20 o 245.351 19.506  73.754    11.459  73.616    15.918  73.903    16.510  243.347 27.579  243.559 28.624  -0.2117462     39.74868 
1 1 1 7   -17 21 f 284.409 16.460  98.663    11.253  105.647   13.663  83.934    19.842  293.763 19.373  258.238 32.549  35.52570       37.87787 
1 1 1 7   -17 22 o 231.829 27.401  67.199    15.040  0.0000    0.0000  67.199    15.040  ?       ?       231.829 27.401  0.000000       27.40107 
1 1 1 7   -17 23 o 134.444 21.021  22.653    6.5996  23.576    9.8821  21.910    8.8667  134.992 30.980  130.441 28.915  4.551010       42.37745 
1 1 1 7   -17 24 o 88.880  28.851  9.6013    7.0817  17.061    10.301  2.9150    9.7520  115.259 34.405  78.114  32.137  37.14469       47.07960 
1 1 1 7   -17 25 o 246.257 21.319  75.241    12.550  75.241    12.550  0.0000    0.0000  246.257 21.319  ?       ?       0.000000       21.31927 
1 1 1 7   -17 26 o 184.231 20.548  42.366    8.9837  31.738    13.482  50.855    12.049  153.894 36.787  200.404 25.478  -46.50954      44.74828 
1 1 1 7   -17 27 o 248.488 22.532  77.356    13.370  91.702    17.815  58.854    20.231  268.219 27.920  207.394 41.851  60.82433       50.30903 
1 1 1 7   -17 28 o 97.976  34.444  11.553    10.101  0.0000    0.0000  11.553    10.101  ?       ?       97.976  34.444  0.000000       34.44433 
1 1 1 7   -17 29 o 101.463 30.174  13.580    7.9343  20.208    10.593  5.1085    11.975  121.933 34.463  86.891  35.666  35.04120       49.59604 
1 1 1 7   -17 30 o 252.667 17.351  79.478    10.520  78.967    13.980  80.145    15.974  248.721 23.562  248.482 27.065  0.2389679      35.88445 
1 1 1 7   -17 31 o 417.430 31.315  232.550   31.328  232.550   31.328  0.0000    0.0000  417.430 31.315  ?       ?       0.000000       31.31459 
1 1 1 7   -17 32 o 147.324 23.077  28.333    7.9387  31.217    10.554  24.576    12.047  151.176 29.977  130.540 36.703  20.63672       47.38937 
1 1 1 7   -17 33 o 71.706  28.106  4.9210    7.0848  1.1217    8.7583  12.113    12.051  68.186  29.365  98.041  37.112  -29.85507      47.32458 
1 1 1 7   -17 34 o 224.889 39.799  75.534    20.818  0.0000    0.0000  75.534    20.818  ?       ?       224.889 39.799  0.000000       39.79929 
1 1 1 7   -16 0  o 367.116 21.124  164.160   18.643  152.034   26.350  176.314   26.380  351.309 31.398  379.039 29.049  -27.72958      42.77527 
1 1 1 7   -16 1  o 872.705 62.961  969.093   131.762 0.0000    0.0000  969.093   131.762 ?       ?       872.705 62.961  0.000000       62.96122 
1 1 1 7   -16 2  o 642.814 22.024  502.310   34.129  475.686   48.232  529.006   48.299  623.043 32.175  657.607 30.505  -34.56323      44.33707 
1 1 1 7   -16 3  o 537.318 24.509  351.695   31.709  352.365   51.026  351.273   40.473  533.886 39.876  535.434 31.448  -1.547974      50.78477 
1 1 1 7   -16 4  o 233.138 16.951  66.172    9.4758  69.774    10.819  54.308    19.636  239.193 18.888  206.698 40.799  32.49536       44.95903 
1 1 1 7   -16 5  o 326.798 18.280  129.805   14.365  129.805   14.365  0.0000    0.0000  326.798 18.280  ?       ?       0.000000       18.28024 
1 1 1 7   -16 6  o 754.364 37.596  699.446   68.255  614.256   96.434  784.967   96.621  698.321 57.715  793.577 50.697  -95.25555      76.81917 
1 1 1 7   -16 7  o 646.655 24.425  508.844   38.063  420.418   49.884  632.077   58.889  585.026 35.485  718.206 34.060  -133.1806      49.18612 
1 1 1 7   -16 8  o 523.675 30.669  335.636   38.604  0.0000    0.0000  335.636   38.604  ?       ?       523.675 30.669  0.000000       30.66862 
1 1 1 7   -16 9  o 932.347 35.685  1066.02   80.175  1002.99   113.292 1129.26   113.476 896.123 52.598  952.824 49.500  -56.70111      72.22702 
1 1 1 7   -16 10 o 423.767 20.117  218.277   20.523  198.121   33.021  230.962   26.197  400.953 34.446  435.128 25.043  -34.17471      42.58737 
1 1 1 7   -16 11 o 262.563 20.050  84.097    12.613  84.097    12.613  0.0000    0.0000  262.563 20.050  ?       ?       0.000000       20.04991 
1 1 1 7   -16 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -16 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -16 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -16 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -16 16 o 846.292 33.265  879.833   67.833  845.616   118.873 896.354   82.602  813.218 60.992  850.763 40.331  -37.54559      73.12022 
1 1 1 7   -16 17 o 144.408 16.871  25.624    5.7712  24.305    7.9590  27.086    8.3807  139.243 24.574  147.206 24.438  -7.962219      34.65693 
1 1 1 7   -16 18 o 567.489 42.572  402.587   57.900  402.587   57.900  0.0000    0.0000  567.489 42.572  ?       ?       0.000000       42.57168 
1 1 1 7   -16 19 f 281.549 15.080  96.359    10.213  94.279    14.604  98.349    14.287  277.395 21.987  283.531 21.021  -6.136475      30.41861 
1 1 1 7   -16 20 o 336.461 21.427  138.479   17.314  147.346   24.423  129.519   24.550  345.098 29.600  322.737 31.926  22.36142       43.53619 
1 1 1 7   -16 21 o 463.502 29.838  265.763   33.211  0.0000    0.0000  265.763   33.211  ?       ?       463.502 29.838  0.000000       29.83772 
1 1 1 7   -16 22 o 164.906 20.736  33.712    8.0732  33.820    10.791  33.576    12.167  163.399 28.383  161.833 32.275  1.565994       42.97991 
1 1 1 7   -16 23 o 143.424 21.824  25.748    7.3189  23.912    9.9715  27.892    10.776  136.119 31.035  147.141 31.299  -11.02248      44.07676 
1 1 1 7   -16 24 f 282.803 22.547  98.890    15.266  98.890    15.266  0.0000    0.0000  282.803 22.547  ?       ?       0.000000       22.54654 
1 1 1 7   -16 25 o 147.202 25.661  27.587    8.7879  31.430    11.551  22.306    13.541  155.534 31.835  130.696 39.546  24.83795       50.76758 
1 1 1 7   -16 26 o 228.718 17.788  64.495    9.7450  60.900    11.333  74.698    19.091  221.146 21.497  240.141 33.868  -18.99431      40.11449 
1 1 1 7   -16 27 o 94.947  34.603  10.017    10.291  0.0000    0.0000  10.017    10.291  ?       ?       94.947  34.603  0.000000       34.60255 
1 1 1 7   -16 28 o 267.031 17.153  88.039    11.000  92.606    12.978  76.393    20.726  272.885 19.835  239.153 37.099  33.73180       42.06820 
1 1 1 7   -16 29 o 236.555 18.034  69.538    10.222  62.002    15.475  75.371    13.614  217.760 30.252  244.016 23.396  -26.25655      38.24392 
1 1 1 7   -16 30 o 181.860 22.905  42.263    9.8338  42.263    9.8338  0.0000    0.0000  181.860 22.905  ?       ?       0.000000       22.90474 
1 1 1 7   -16 31 o 60.700  26.233  0.0515    7.0379  -7.5687   10.119  7.1912    9.7949  60.644  28.265  84.984  33.123  -24.34002      43.54393 
1 1 1 7   -16 32 o 169.296 23.254  37.241    9.2534  37.169    11.442  37.376    15.732  165.615 29.708  158.840 40.810  6.775040       50.47761 
1 1 1 7   -16 33 o 120.554 39.262  21.345    13.109  0.0000    0.0000  21.345    13.109  ?       ?       120.554 39.262  0.000000       39.26209 
1 1 1 7   -16 34 o 81.786  33.769  5.5237    10.819  0.6276    11.223  69.842    40.678  74.257  32.591  173.295 67.513  -99.03865      74.96804 
1 1 1 7   -15 0  o 270.012 25.881  89.480    16.665  0.0000    0.0000  89.480    16.665  ?       ?       270.012 25.881  0.000000       25.88136 
1 1 1 7   -15 1  o 422.735 17.875  216.860   18.201  203.795   25.651  230.110   25.831  408.534 26.145  434.458 24.729  -25.92468      35.98712 
1 1 1 7   -15 2  o 729.872 36.335  653.595   63.825  645.945   90.271  661.243   90.252  719.401 52.333  728.207 51.672  -8.806458      73.54409 
1 1 1 7   -15 3  o 902.706 32.856  995.876   71.486  994.577   94.283  997.632   109.638 897.937 43.622  895.875 50.901  2.061951       67.03581 
1 1 1 7   -15 4  o 938.604 67.123  1116.60   151.097 1116.60   151.097 0.0000    0.0000  938.604 67.123  ?       ?       0.000000       67.12267 
1 1 1 7   -15 5  o 982.100 48.291  1193.99   114.148 1204.96   161.430 1183.02   161.428 974.111 69.091  964.690 69.784  9.421021       98.20107 
1 1 1 7   -15 6  o 1062.32 38.939  1384.47   99.697  839.796   152.283 1793.04   131.892 806.264 79.257  1205.74 45.390  -399.4742      91.33412 
1 1 1 7   -15 7  o 1248.13 91.087  2042.76   272.582 0.0000    0.0000  2042.76   272.582 ?       ?       1248.13 91.087  0.000000       91.08732 
1 1 1 7   -15 8  o 1031.56 44.371  1312.04   110.244 1294.33   141.601 1339.30   175.665 1017.12 57.905  1025.43 71.404  -8.316040      91.93166 
1 1 1 7   -15 9  o 565.472 25.367  389.272   34.543  393.003   44.127  383.367   55.512  566.684 32.389  557.219 41.564  9.464600       52.69341 
1 1 1 7   -15 10 o 495.688 29.489  300.298   35.130  300.298   35.130  0.0000    0.0000  495.688 29.489  ?       ?       0.000000       29.48903 
1 1 1 7   -15 11 o 807.699 29.709  795.976   57.832  901.325   81.778  690.578   81.797  856.049 39.677  746.809 45.585  109.2397       60.43369 
1 1 1 7   -15 12 o 456.875 19.951  253.559   21.953  298.097   31.310  210.490   30.789  494.351 26.329  414.248 31.011  80.10361       40.68036 
1 1 1 7   -15 13 o 516.937 26.165  325.958   32.548  339.712   65.879  321.517   37.436  519.512 53.279  512.465 30.395  7.047546       61.33973 
1 1 1 7   -15 14 o 128.190 22.843  20.554    6.8102  22.010    13.146  20.020    7.9619  132.520 38.689  125.855 27.012  6.664612       47.18595 
1 1 1 7   -15 15 o 300.220 16.387  109.502   11.832  95.248    19.022  118.498   15.112  277.976 28.759  311.848 20.181  -33.87134      35.13282 
1 1 1 7   -15 16 f 191.395 15.262  44.639    6.9937  50.484    11.860  41.523    8.6595  202.176 24.818  183.928 19.814  18.24802       31.75699 
1 1 1 7   -15 17 o 754.460 82.749  761.403   148.252 761.403   148.252 0.0000    0.0000  754.460 82.749  ?       ?       0.000000       82.74861 
1 1 1 7   -15 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -15 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -15 20 o 749.439 43.629  704.130   78.597  0.0000    0.0000  704.130   78.597  ?       ?       749.439 43.629  0.000000       43.62885 
1 1 1 7   -15 21 o 450.731 20.194  247.828   21.918  251.676   38.127  245.929   26.787  449.417 35.426  447.790 24.876  1.627563       43.28764 
1 1 1 7   -15 22 o 294.858 17.720  106.129   12.556  105.325   15.647  107.582   21.042  292.789 22.304  293.861 30.083  -1.071747      37.44971 
1 1 1 7   -15 23 o 94.448  33.768  9.6635    9.7431  9.6635    9.7431  0.0000    0.0000  94.448  33.768  ?       ?       0.000000       33.76782 
1 1 1 7   -15 24 o 229.254 21.544  64.964    11.784  69.515    12.992  43.854    27.982  236.834 23.013  180.270 57.238  56.56367       61.69090 
1 1 1 7   -15 25 o 123.676 24.407  19.511    7.0288  29.188    9.0955  5.1629    11.075  151.614 25.770  86.719  34.768  64.89548       43.27703 
1 1 1 7   -15 26 o 198.852 34.291  51.488    15.868  0.0000    0.0000  51.488    15.868  ?       ?       198.852 34.291  0.000000       34.29072 
1 1 1 7   -15 27 o 334.427 19.319  138.158   15.532  129.897   18.776  156.062   27.642  322.097 24.326  347.976 33.309  -25.87869      41.24601 
1 1 1 7   -15 28 o 75.215  28.531  5.4216    7.1309  6.5721    9.2463  3.7330    11.202  83.905  32.324  83.096  34.340  0.8093262      47.16030 
1 1 1 7   -15 29 f 327.117 18.728  132.773   14.729  129.421   16.480  146.081   32.832  321.651 21.343  325.719 42.785  -4.068604      47.81326 
1 1 1 7   -15 30 o 239.252 29.687  74.942    16.780  74.942    16.780  0.0000    0.0000  239.252 29.687  ?       ?       0.000000       29.68732 
1 1 1 7   -15 31 o 142.834 24.540  26.648    8.1575  34.298    10.051  11.878    13.965  161.426 26.723  102.585 39.670  58.84084       47.83150 
1 1 1 7   -15 32 o 66.763  30.352  -4.1258   10.689  0.0000    0.0000  -4.1258   10.689  ?       ?       66.763  30.352  0.000000       30.35233 
1 1 1 7   -15 33 o 102.114 27.394  14.227    6.8928  18.035    9.3540  9.7022    10.196  113.197 32.515  90.484  34.163  22.71239       47.16256 
1 1 1 7   -15 34 f 105.195 32.874  15.697    9.2653  14.645    12.708  16.891    13.537  103.594 38.334  109.012 39.693  -5.418495      55.18219 
1 1 1 7   -14 0  o 922.361 30.968  1038.02   68.862  992.028   97.351  1084.08   97.419  896.312 45.134  937.968 43.136  -41.65527      62.43229 
1 1 1 7   -14 1  o 878.805 37.692  946.739   79.783  892.184   127.330 982.002   102.371 841.531 63.133  890.962 47.767  -49.43030      79.16723 
1 1 1 7   -14 2  o 776.207 30.551  734.826   57.140  705.208   80.770  764.500   80.847  756.053 44.446  787.953 42.658  -31.90027      61.60535 
1 1 1 7   -14 3  o 343.364 28.603  144.374   23.495  144.374   23.495  0.0000    0.0000  343.364 28.603  ?       ?       0.000000       28.60263 
1 1 1 7   -14 4  o 571.778 20.849  396.756   28.732  406.705   37.821  383.180   44.182  577.843 27.187  559.681 32.843  18.16187       42.63520 
1 1 1 7   -14 5  f 822.879 35.869  828.711   71.087  603.275   100.207 1057.09   100.859 692.819 60.517  925.934 45.256  -233.1150      75.56673 
1 1 1 7   -14 6  o 841.738 48.864  877.162   98.872  0.0000    0.0000  877.162   98.872  ?       ?       841.738 48.864  0.000000       48.86381 
1 1 1 7   -14 7  o 1163.48 49.288  1674.21   138.134 1757.83   177.546 1545.96   219.873 1183.81 62.342  1093.42 83.934  90.39624       104.5537 
1 1 1 7   -14 8  o 678.697 27.047  560.737   44.229  580.750   62.589  540.774   62.510  687.995 37.828  663.423 39.203  24.57208       54.47763 
1 1 1 7   -14 9  f 437.234 22.717  232.512   23.897  245.827   27.371  189.809   49.016  449.210 25.341  387.894 53.787  61.31570       59.45744 
1 1 1 7   -14 10 o 452.226 21.091  248.451   22.964  240.842   25.382  282.763   53.900  444.853 23.720  476.667 47.468  -31.81323      53.06445 
1 1 1 7   -14 11 o 674.496 33.727  556.627   54.746  676.183   77.477  437.408   77.368  740.389 43.537  591.005 54.850  149.3844       70.02793 
1 1 1 7   -14 12 o 1009.18 39.974  1251.09   97.199  1311.97   170.520 1221.79   118.300 1015.64 69.971  992.683 49.518  22.95428       85.72050 
1 1 1 7   -14 13 o 479.959 36.350  283.512   41.807  0.0000    0.0000  283.512   41.807  ?       ?       479.959 36.350  0.000000       36.35003 
1 1 1 7   -14 14 o 1048.62 51.776  1370.34   130.671 1362.59   184.636 1378.13   184.958 1028.31 74.885  1034.46 74.559  -6.152344      105.6737 
1 1 1 7   -14 15 o 291.316 14.789  102.974   10.367  95.179    18.275  106.673   12.589  278.204 27.572  296.192 17.686  -17.98788      32.75679 
1 1 1 7   -14 16 o 816.528 46.834  830.018   91.936  830.018   91.936  0.0000    0.0000  816.528 46.834  ?       ?       0.000000       46.83411 
1 1 1 7   -14 17 o 582.960 23.735  414.066   33.335  405.482   40.209  432.936   59.614  575.553 29.031  590.354 42.103  -14.80048      51.14149 
1 1 1 7   -14 18 o 331.944 17.939  134.019   14.322  124.573   18.191  149.425   23.231  319.064 23.787  348.795 27.819  -29.73053      36.60159 
1 1 1 7   -14 19 o 248.132 22.685  75.535    13.439  0.0000    0.0000  75.535    13.439  ?       ?       248.132 22.685  0.000000       22.68462 
1 1 1 7   -14 20 o 441.007 19.424  236.755   20.630  243.044   24.833  222.745   37.063  446.061 23.138  423.194 36.637  22.86679       43.33157 
1 1 1 7   -14 21 o 343.929 46.388  151.046   37.536  151.046   37.536  0.0000    0.0000  343.929 46.388  ?       ?       0.000000       46.38794 
1 1 1 7   -14 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -14 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -14 24 o 397.301 20.532  193.551   19.627  193.293   24.180  194.050   33.602  395.391 25.466  391.650 35.938  3.740723       44.04594 
1 1 1 7   -14 25 o 184.230 25.076  42.618    10.864  28.693    15.754  55.244    15.002  147.378 42.153  208.378 30.742  -61.00035      52.17228 
1 1 1 7   -14 26 o 209.725 26.706  55.512    13.216  0.0000    0.0000  55.512    13.216  ?       ?       209.725 26.706  0.000000       26.70588 
1 1 1 7   -14 27 o 243.166 16.879  72.753    9.8475  75.672    11.586  65.158    18.690  247.226 19.571  222.777 35.976  24.44850       40.95480 
1 1 1 7   -14 28 o 327.801 21.185  133.687   16.676  124.184   23.881  142.731   23.297  309.820 32.407  334.419 29.146  -24.59897      43.58556 
1 1 1 7   -14 29 f 134.411 27.852  23.703    8.7409  23.703    8.7409  0.0000    0.0000  134.411 27.852  ?       ?       0.000000       27.85245 
1 1 1 7   -14 30 o 176.210 24.501  39.896    10.141  36.823    13.612  43.730    15.203  164.109 35.399  178.611 36.491  -14.50180      50.84004 
1 1 1 7   -14 31 o 197.008 20.772  49.197    9.7311  40.530    12.509  62.482    15.487  173.681 30.967  216.820 30.423  -43.13985      43.41097 
1 1 1 7   -14 32 o 165.538 28.080  36.633    10.821  64.290    22.350  28.164    12.368  205.588 46.162  140.484 36.230  65.10410       58.68229 
1 1 1 7   -14 33 o 58.484  26.594  -3.5036   8.2118  2.4920    11.963  -8.8453   11.292  80.010  34.387  62.649  29.412  17.36166       45.24947 
1 1 1 7   -14 34 o 231.691 19.114  68.473    10.597  82.764    12.533  32.652    19.843  253.753 20.637  140.040 48.338  113.7131       52.55859 
1 1 1 7   -13 0  o 486.778 17.097  287.162   20.061  273.211   28.329  301.195   28.412  473.739 24.856  497.654 23.717  -23.91452      34.35556 
1 1 1 7   -13 1  o 676.100 26.725  556.367   43.536  556.793   61.601  555.941   61.537  673.532 38.038  673.018 38.028  0.5137939      53.78683 
1 1 1 7   -13 2  o 310.317 26.977  117.919   20.010  117.919   20.010  0.0000    0.0000  310.317 26.977  ?       ?       0.000000       26.97668 
1 1 1 7   -13 3  o 896.160 39.722  986.339   85.727  941.307   109.976 1056.08   136.857 869.820 52.617  916.157 62.245  -46.33667      81.50426 
1 1 1 7   -13 4  f 287.987 18.232  100.848   12.611  78.763    17.702  123.608   17.970  252.649 29.581  318.253 23.556  -65.60339      37.81390 
1 1 1 7   -13 5  f 754.126 42.139  701.044   76.415  0.0000    0.0000  701.044   76.415  ?       ?       754.126 42.139  0.000000       42.13903 
1 1 1 7   -13 6  o 1171.76 45.888  1695.86   129.563 1693.45   157.797 1700.84   226.974 1164.30 56.304  1144.94 82.670  19.35938       100.0224 
1 1 1 7   -13 7  o 916.340 39.068  1031.29   86.231  1005.37   137.551 1048.07   110.680 891.799 64.319  918.747 50.089  -26.94757      81.52221 
1 1 1 7   -13 8  f 386.727 21.569  181.944   20.058  187.471   28.363  176.413   28.370  391.132 30.271  379.159 31.270  11.97318       43.52230 
1 1 1 7   -13 9  f 222.885 19.043  60.617    10.149  60.617    10.149  0.0000    0.0000  222.885 19.043  ?       ?       0.000000       19.04324 
1 1 1 7   -13 10 o 393.011 15.853  187.210   15.011  214.677   21.264  159.926   21.193  420.283 21.023  362.124 24.384  58.15894       32.19526 
1 1 1 7   -13 11 o 601.907 24.090  440.487   34.935  443.253   42.254  434.510   62.106  602.805 29.120  592.972 43.690  9.833252       52.50541 
1 1 1 7   -13 12 o 479.138 36.157  282.142   41.516  0.0000    0.0000  282.142   41.516  ?       ?       479.138 36.157  0.000000       36.15670 
1 1 1 7   -13 13 o 603.247 26.728  443.238   38.829  439.759   49.580  448.757   62.445  599.113 34.423  602.707 43.202  -3.594116      55.23886 
1 1 1 7   -13 14 o 597.260 26.975  434.720   38.795  419.955   62.054  444.193   49.707  582.286 44.479  601.992 34.344  -19.70618      56.19509 
1 1 1 7   -13 15 o 352.998 29.445  152.885   24.865  152.885   24.865  0.0000    0.0000  352.998 29.445  ?       ?       0.000000       29.44458 
1 1 1 7   -13 16 o 1043.80 41.256  1343.94   103.758 1361.61   146.600 1326.21   146.873 1039.40 58.659  1025.06 59.606  14.34094       83.62896 
1 1 1 7   -13 17 o 773.942 30.689  733.016   57.229  713.978   69.326  773.743   101.397 761.120 37.847  784.291 53.878  -23.17065      65.84282 
1 1 1 7   -13 18 f 656.815 48.468  540.451   76.315  0.0000    0.0000  540.451   76.315  ?       ?       656.815 48.468  0.000000       48.46843 
1 1 1 7   -13 19 o 677.585 33.560  564.903   54.728  595.436   76.178  532.331   78.678  690.060 45.988  649.975 50.536  40.08527       68.32874 
1 1 1 7   -13 20 o 657.604 26.829  529.026   42.504  546.878   59.778  510.771   60.447  664.510 37.413  641.323 39.228  23.18683       54.20869 
1 1 1 7   -13 21 o 607.134 26.042  451.264   38.082  448.936   53.186  453.713   54.553  601.403 36.808  604.255 37.581  -2.852234      52.60386 
1 1 1 7   -13 22 o 649.825 37.835  526.545   59.100  526.545   59.100  0.0000    0.0000  649.825 37.835  ?       ?       0.000000       37.83519 
1 1 1 7   -13 23 o 138.796 19.697  23.930    6.4150  30.293    8.6555  16.175    9.5554  155.627 23.792  113.078 32.978  42.54942       40.66421 
1 1 1 7   -13 24 o 239.636 20.050  70.612    11.493  76.736    15.610  63.362    16.985  248.265 26.451  223.576 32.412  24.68895       41.83505 
1 1 1 7   -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -13 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -13 27 o 500.162 28.086  314.558   33.778  313.265   46.411  316.013   49.253  489.650 39.598  489.423 42.092  0.2276001      57.79076 
1 1 1 7   -13 28 o 262.209 22.580  86.020    14.155  86.020    14.155  0.0000    0.0000  262.209 22.580  ?       ?       0.000000       22.58006 
1 1 1 7   -13 29 o 53.250  24.127  -3.3355   6.6839  3.4200    9.3568  -10.3747  9.5512  76.846  31.532  55.948  26.503  20.89855       41.19099 
1 1 1 7   -13 30 o 244.069 19.447  74.448    11.364  71.640    14.167  79.514    19.031  236.710 25.176  244.831 33.040  -8.120499      41.53867 
1 1 1 7   -13 31 o 96.578  35.544  11.066    10.900  0.0000    0.0000  11.066    10.900  ?       ?       96.578  35.544  0.000000       35.54442 
1 1 1 7   -13 32 o 201.676 21.762  52.082    10.428  66.719    13.145  27.234    17.128  226.938 24.375  134.983 44.924  91.95512       51.11030 
1 1 1 7   -13 33 o 235.130 29.179  74.320    16.208  72.789    17.451  83.936    43.741  230.145 32.295  194.415 71.262  35.72989       78.23813 
1 1 1 7   -13 34 o 208.203 30.414  59.752    14.836  59.752    14.836  0.0000    0.0000  208.203 30.414  ?       ?       0.000000       30.41364 
1 1 1 7   -13 35 o 179.727 27.602  43.989    11.594  46.928    15.288  40.009    17.787  178.346 36.731  156.831 44.769  21.51511       57.90907 
1 1 1 7   -12 0  o 980.020 39.063  1179.32   92.237  1272.99   162.078 1134.45   112.173 1001.85 67.403  956.678 48.728  45.16772       83.17149 
1 1 1 7   -12 1  o 772.228 55.285  747.101   102.388 747.101   102.388 0.0000    0.0000  772.228 55.285  ?       ?       0.000000       55.28484 
1 1 1 7   -12 2  o 1196.66 51.219  1783.30   147.632 1642.34   235.002 1875.19   189.749 1115.63 87.963  1216.02 64.868  -100.3940      109.2945 
1 1 1 7   -12 3  o 569.930 21.898  394.913   30.074  313.325   53.408  432.795   36.392  501.732 44.554  595.969 25.351  -94.23666      51.26191 
1 1 1 7   -12 4  o 433.190 27.077  229.433   28.176  0.0000    0.0000  229.433   28.176  ?       ?       433.190 27.077  0.000000       27.07722 
1 1 1 7   -12 5  o 820.042 40.595  830.426   80.119  839.270   113.328 821.590   113.281 815.013 57.975  805.945 58.621  9.067749       82.44670 
1 1 1 7   -12 6  o 444.157 23.740  240.491   25.364  256.912   35.892  224.111   35.848  457.143 32.738  426.203 35.151  30.93927       48.03508 
1 1 1 7   -12 7  o 446.358 20.930  242.329   22.492  235.159   28.599  253.955   36.415  438.558 27.144  454.359 33.431  -15.80093      43.06353 
1 1 1 7   -12 8  o 701.331 38.342  605.955   64.673  605.955   64.673  0.0000    0.0000  701.331 38.342  ?       ?       0.000000       38.34185 
1 1 1 7   -12 9  o 568.418 24.594  393.465   33.670  468.501   54.165  346.211   42.984  617.219 36.513  531.041 33.701  86.17719       49.68841 
1 1 1 7   -12 10 o 754.948 32.765  697.411   59.576  672.615   95.224  713.360   76.370  732.856 54.204  760.368 41.763  -27.51202      68.42651 
1 1 1 7   -12 11 o 802.447 38.575  791.177   74.513  0.0000    0.0000  791.177   74.513  ?       ?       802.447 38.575  0.000000       38.57505 
1 1 1 7   -12 12 o 794.601 34.351  772.586   65.742  786.208   105.002 763.804   84.313  793.252 55.172  786.448 44.589  6.804565       70.93769 
1 1 1 7   -12 13 o 668.377 24.579  543.185   39.593  535.957   60.778  548.514   52.185  660.516 38.278  669.883 32.364  -9.367432      50.12564 
1 1 1 7   -12 14 o 623.799 30.308  475.081   45.507  475.081   45.507  0.0000    0.0000  623.799 30.308  ?       ?       0.000000       30.30763 
1 1 1 7   -12 15 o 532.933 26.940  346.288   34.549  356.104   39.449  313.971   71.580  539.726 30.398  497.251 60.895  42.47476       68.06069 
1 1 1 7   -12 16 o 267.383 14.201  86.739    9.1342  93.607    12.887  79.804    12.949  277.219 19.377  255.615 21.173  21.60350       28.70110 
1 1 1 7   -12 17 o 500.839 20.563  304.868   24.810  312.520   29.836  287.716   44.668  506.384 24.478  482.340 38.682  24.04361       45.77654 
1 1 1 7   -12 18 f 470.385 36.689  273.463   41.335  0.0000    0.0000  273.463   41.335  ?       ?       470.385 36.689  0.000000       36.68860 
1 1 1 7   -12 19 o 348.135 16.238  147.175   13.610  158.249   16.375  122.426   24.479  360.656 18.872  314.418 32.727  46.23843       37.77791 
1 1 1 7   -12 20 o 720.375 28.619  635.455   49.673  629.149   60.008  649.180   88.533  714.323 34.902  716.921 51.494  -2.598328      62.20774 
1 1 1 7   -12 21 o 220.171 22.596  59.639    11.841  59.639    11.841  0.0000    0.0000  220.171 22.596  ?       ?       0.000000       22.59646 
1 1 1 7   -12 22 o 279.725 17.602  95.399    11.827  90.472    14.672  104.537   19.982  271.492 22.590  290.537 28.869  -19.04501      36.65686 
1 1 1 7   -12 23 o 487.137 24.499  291.151   28.719  291.140   43.721  291.159   38.089  481.789 37.893  484.083 32.785  -2.293793      50.10748 
1 1 1 7   -12 24 o 397.853 24.389  194.942   23.314  0.0000    0.0000  194.942   23.314  ?       ?       397.853 24.389  0.000000       24.38938 
1 1 1 7   -12 25 o 449.256 22.402  248.303   24.221  240.745   29.894  262.745   41.324  439.898 28.298  454.336 38.023  -14.43784      47.39766 
1 1 1 7   -12 26 o 179.524 17.682  39.750    7.5641  33.542    8.8691  56.312    14.487  163.470 23.117  210.652 29.276  -47.18207      37.30296 
1 1 1 7   -12 27 o 440.102 35.055  248.739   36.939  248.739   36.939  0.0000    0.0000  440.102 35.055  ?       ?       0.000000       35.05481 
1 1 1 7   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -12 29 o 240.238 27.183  73.817    15.489  78.770    21.983  68.933    21.828  241.515 39.033  223.850 41.932  17.66455       57.28722 
1 1 1 7   -12 30 f 320.518 36.502  137.811   27.742  0.0000    0.0000  137.811   27.742  ?       ?       320.518 36.502  0.000000       36.50156 
1 1 1 7   -12 31 o 123.408 28.764  20.445    8.4107  20.717    10.948  20.052    13.138  122.419 35.181  120.520 39.310  1.899078       52.75335 
1 1 1 7   -12 32 o 227.975 22.546  66.649    12.246  66.461    16.126  66.905    18.823  222.192 30.897  218.273 37.043  3.919952       48.23689 
1 1 1 7   -12 33 o 108.265 36.919  16.286    11.566  16.286    11.566  0.0000    0.0000  108.265 36.919  ?       ?       0.000000       36.91865 
1 1 1 7   -12 34 o 296.749 25.697  116.632   18.228  133.100   23.960  94.003    28.087  309.113 32.597  238.653 50.334  70.45999       59.96731 
1 1 1 7   -12 35 o 122.062 33.005  21.612    9.9576  30.585    13.871  12.073    14.303  141.052 39.285  99.322  39.616  41.72945       55.79150 
1 1 1 7   -11 0  o 285.208 20.840  99.253    14.250  99.253    14.250  0.0000    0.0000  285.208 20.840  ?       ?       0.000000       20.83980 
1 1 1 7   -11 1  o 1098.08 48.055  1504.59   127.086 1475.16   163.267 1549.83   202.437 1074.61 63.211  1086.55 77.684  -11.94568      100.1522 
1 1 1 7   -11 2  o 487.968 21.417  289.914   25.170  207.543   40.479  341.837   32.138  407.499 41.734  529.094 25.233  -121.5953      48.76934 
1 1 1 7   -11 3  o 249.553 18.468  75.977    11.048  0.0000    0.0000  75.977    11.048  ?       ?       249.553 18.468  0.000000       18.46771 
1 1 1 7   -11 4  o 421.735 19.273  216.408   19.571  211.869   46.111  217.406   21.615  409.215 47.559  422.346 21.267  -13.13135      52.09715 
1 1 1 7   -11 5  o 282.972 15.304  97.302    10.416  89.270    17.140  102.005   13.116  269.123 26.733  289.261 18.884  -20.13730      32.73055 
1 1 1 7   -11 6  o 186.204 13.186  42.178    5.8894  32.943    9.5723  47.803    7.4707  162.523 25.213  197.988 15.759  -35.46526      29.73271 
1 1 1 7   -11 7  o 290.336 25.701  103.576   17.829  103.576   17.829  0.0000    0.0000  290.336 25.701  ?       ?       0.000000       25.70147 
1 1 1 7   -11 8  o 507.256 22.051  313.430   26.940  344.945   43.450  293.747   34.338  528.924 34.210  489.365 29.197  39.55859       44.97532 
1 1 1 7   -11 9  o 947.879 36.589  1106.56   83.573  1146.96   118.208 1066.17   118.173 955.907 51.411  920.130 53.427  35.77716       74.14513 
1 1 1 7   -11 10 o 619.721 30.094  470.147   44.891  0.0000    0.0000  470.147   44.891  ?       ?       619.721 30.094  0.000000       30.09435 
1 1 1 7   -11 11 o 514.298 26.620  322.846   32.940  312.588   46.554  333.132   46.615  502.977 38.634  519.698 37.404  -16.72110      53.77358 
1 1 1 7   -11 12 o 806.470 35.106  797.310   68.189  803.094   87.387  788.307   109.034 805.405 45.122  791.862 57.424  13.54333       73.03099 
1 1 1 7   -11 13 o 523.684 27.165  334.453   34.227  336.989   48.313  331.898   48.497  523.001 38.534  518.888 38.999  4.112549       54.82494 
1 1 1 7   -11 14 f 500.083 24.803  304.472   29.852  304.472   29.852  0.0000    0.0000  500.083 24.803  ?       ?       0.000000       24.80284 
1 1 1 7   -11 15 o 590.522 26.173  424.651   37.222  435.284   47.445  407.631   60.025  596.342 33.084  574.087 43.635  22.25470       54.75940 
1 1 1 7   -11 16 o 1056.10 41.273  1372.74   105.032 1368.00   148.403 1377.50   148.671 1043.82 59.131  1047.52 59.026  -3.701904      83.54980 
1 1 1 7   -11 17 o 604.718 44.524  453.841   64.547  0.0000    0.0000  453.841   64.547  ?       ?       604.718 44.524  0.000000       44.52422 
1 1 1 7   -11 18 o 385.961 17.724  180.921   16.471  191.141   23.071  170.296   23.523  395.705 24.266  373.049 26.286  22.65607       35.77432 
1 1 1 7   -11 19 o 508.656 21.085  314.796   25.837  347.866   36.306  280.865   36.776  533.107 28.311  477.901 32.060  55.20563       42.77071 
1 1 1 7   -11 20 o 566.417 41.925  399.637   56.924  399.637   56.924  0.0000    0.0000  566.417 41.925  ?       ?       0.000000       41.92480 
1 1 1 7   -11 21 o 339.638 19.451  140.583   15.882  147.106   24.019  135.514   21.172  345.475 29.067  332.050 26.633  13.42502       39.42347 
1 1 1 7   -11 22 o 416.711 18.898  211.462   18.963  214.199   25.938  208.320   27.794  417.830 25.840  411.414 28.152  6.415955       38.21304 
1 1 1 7   -11 23 o 521.011 32.484  336.556   40.657  0.0000    0.0000  336.556   40.657  ?       ?       521.011 32.484  0.000000       32.48423 
1 1 1 7   -11 24 o 595.638 31.266  440.619   44.803  420.108   62.253  462.659   64.532  572.797 45.388  601.725 44.742  -28.92792      63.73298 
1 1 1 7   -11 25 o 282.523 18.486  97.821    12.540  119.039   19.448  82.724    16.405  309.543 26.272  257.515 26.778  52.02820       37.51390 
1 1 1 7   -11 26 f 261.508 20.306  84.337    12.720  84.337    12.720  0.0000    0.0000  261.508 20.306  ?       ?       0.000000       20.30601 
1 1 1 7   -11 27 o 214.306 19.604  56.870    10.030  58.994    10.564  37.433    31.964  218.107 20.295  167.853 61.011  50.25404       64.29813 
1 1 1 7   -11 28 o 453.446 20.544  254.554   22.432  274.780   31.092  232.596   32.395  466.435 27.736  426.126 31.716  40.30914       42.13316 
1 1 1 7   -11 29 o 227.305 32.964  67.815    17.562  0.0000    0.0000  67.815    17.562  ?       ?       227.305 32.964  0.000000       32.96388 
1 1 1 7   -11 30 o 124.183 44.451  20.171    16.888  20.171    16.888  0.0000    0.0000  124.183 44.451  ?       ?       0.000000       44.45068 
1 1 1 7   -11 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -11 32 o 114.081 36.209  18.148    11.199  18.148    11.199  0.0000    0.0000  114.081 36.209  ?       ?       0.000000       36.20860 
1 1 1 7   -11 33 o 151.919 27.927  31.169    9.8653  10.796    13.514  54.416    14.435  97.966  38.689  199.585 30.960  -101.6194      49.55160 
1 1 1 7   -11 34 o 125.523 31.759  22.430    9.6301  36.129    13.223  6.9575    14.053  157.376 35.635  90.739  38.055  66.63695       52.13478 
1 1 1 7   -11 35 o 179.817 41.767  50.322    17.784  0.0000    0.0000  50.322    17.784  ?       ?       179.817 41.767  0.000000       41.76739 
1 1 1 7   -10 0  o 604.575 21.954  445.342   31.991  450.484   42.103  438.319   49.207  606.028 28.860  595.804 34.355  10.22351       44.86804 
1 1 1 7   -10 1  o 620.045 29.376  472.338   43.849  396.210   55.962  593.398   70.571  562.829 41.476  688.686 42.654  -125.8572      59.49492 
1 1 1 7   -10 2  o 415.962 22.663  211.501   22.673  176.120   31.967  247.318   32.163  375.904 35.651  447.907 29.915  -72.00287      46.53907 
1 1 1 7   -10 3  o 248.004 24.092  75.769    14.243  0.0000    0.0000  75.769    14.243  ?       ?       248.004 24.092  0.000000       24.09202 
1 1 1 7   -10 4  o 456.912 24.350  255.682   26.764  212.674   37.786  298.978   37.913  412.095 38.423  491.661 32.116  -79.56564      50.07793 
1 1 1 7   -10 5  o 304.690 18.521  113.239   13.559  112.898   19.159  113.583   19.193  302.598 26.492  303.530 26.456  -0.9319153     37.43989 
1 1 1 7   -10 6  o 234.652 23.551  67.844    13.162  67.844    13.162  0.0000    0.0000  234.652 23.551  ?       ?       0.000000       23.55105 
1 1 1 7   -10 7  o 651.775 27.880  521.363   43.769  574.935   56.020  437.412   70.127  681.740 34.145  586.205 50.029  95.53528       60.57043 
1 1 1 7   -10 8  o 411.029 17.380  205.432   17.208  205.063   24.324  205.803   24.348  409.138 24.741  409.884 24.719  -0.7456970     34.97411 
1 1 1 7   -10 9  o 862.383 48.622  936.712   100.822 0.0000    0.0000  936.712   100.822 ?       ?       862.383 48.622  0.000000       48.62234 
1 1 1 7   -10 10 o 525.866 23.772  337.428   30.102  329.630   38.344  349.956   48.599  517.857 30.809  531.145 38.153  -13.28796      49.03927 
1 1 1 7   -10 11 o 118.204 14.697  17.176    4.1038  15.235    5.8527  19.053    5.7558  109.940 22.799  123.751 19.943  -13.81111      30.29064 
1 1 1 7   -10 12 o 397.930 18.781  192.418   17.992  196.483   22.786  185.686   29.323  401.356 23.620  388.547 31.530  12.80969       39.39638 
1 1 1 7   -10 13 o 430.786 24.625  226.279   25.503  226.279   25.503  0.0000    0.0000  430.786 24.625  ?       ?       0.000000       24.62450 
1 1 1 7   -10 14 o 539.929 25.451  355.054   33.082  383.913   53.274  336.941   42.206  558.002 39.807  524.224 33.524  33.77875       52.04322 
1 1 1 7   -10 15 o 605.405 23.702  445.604   34.576  463.449   41.775  406.788   61.610  616.537 28.140  573.067 44.889  43.46967       52.98004 
1 1 1 7   -10 16 o 795.873 57.080  793.896   108.947 0.0000    0.0000  793.896   108.947 ?       ?       795.873 57.080  0.000000       57.07982 
1 1 1 7   -10 17 o 921.495 40.810  1045.98   90.564  1070.16   144.169 1030.21   116.396 917.876 65.489  908.124 53.325  9.752014       84.45333 
1 1 1 7   -10 18 o 666.769 29.221  543.315   46.923  554.300   59.811  525.732   75.671  671.008 37.065  648.882 48.658  22.12671       61.16744 
1 1 1 7   -10 19 f 400.818 21.178  195.654   20.421  195.654   20.421  0.0000    0.0000  400.818 21.178  ?       ?       0.000000       21.17837 
1 1 1 7   -10 20 o 538.736 24.613  354.234   31.928  348.158   40.262  364.530   52.409  532.237 31.474  541.587 40.373  -9.349060      51.19178 
1 1 1 7   -10 21 o 382.069 19.416  177.753   17.851  195.889   22.192  144.511   30.044  400.445 23.052  340.272 37.177  60.17261       43.74386 
1 1 1 7   -10 22 o 134.029 34.572  22.990    11.260  0.0000    0.0000  22.990    11.260  ?       ?       134.029 34.572  0.000000       34.57219 
1 1 1 7   -10 23 o 271.361 17.302  89.817    11.276  88.919    14.367  91.258    18.198  269.075 22.317  271.259 28.199  -2.184357      35.96135 
1 1 1 7   -10 24 f 281.905 23.463  97.948    15.824  113.432   27.934  90.631    19.202  298.155 39.800  269.308 30.045  28.84671       49.86694 
1 1 1 7   -10 25 o 321.746 18.920  126.802   14.632  120.753   21.347  132.163   20.095  311.003 28.757  326.534 25.697  -15.53140      38.56532 
1 1 1 7   -10 26 o 153.533 28.380  30.171    10.132  30.171    10.132  0.0000    0.0000  153.533 28.380  ?       ?       0.000000       28.38042 
1 1 1 7   -10 27 o 301.170 18.200  111.535   13.171  111.453   17.012  111.657   20.810  299.152 23.750  297.039 29.404  2.112946       37.79798 
1 1 1 7   -10 28 o 122.032 37.184  19.654    11.943  22.766    13.072  3.9372    29.378  130.458 38.713  122.019 53.158  8.439095       65.76088 
1 1 1 7   -10 29 o 332.772 27.253  140.886   21.704  123.652   35.597  151.083   27.382  292.847 52.268  340.132 33.791  -47.28476      62.23948 
1 1 1 7   -10 30 o 113.420 28.644  17.102    7.8440  12.557    10.634  22.525    11.617  100.840 35.351  128.291 36.031  -27.45028      50.47714 
1 1 1 7   -10 31 o 154.278 27.074  31.334    9.7166  48.045    13.115  10.998    14.467  190.518 29.463  102.147 40.125  88.37090       49.78055 
1 1 1 7   -10 32 o 102.601 37.815  13.274    12.344  13.274    12.344  0.0000    0.0000  102.601 37.815  ?       ?       0.000000       37.81478 
1 1 1 7   -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -10 34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -10 35 o 109.291 30.302  16.952    8.2734  14.290    10.844  20.660    12.797  100.999 35.674  116.984 38.829  -15.98463      52.72879 
1 1 1 7   -9  0  o 464.174 19.159  262.512   21.424  268.708   30.269  256.292   30.328  467.539 26.930  456.348 27.658  11.19040       38.60275 
1 1 1 7   -9  1  o 488.991 21.054  291.978   24.797  225.178   39.974  333.765   31.616  423.007 39.603  521.618 25.180  -98.61154      46.93007 
1 1 1 7   -9  2  o 113.639 16.776  16.018    4.4642  0.0000    0.0000  16.018    4.4642  ?       ?       113.639 16.776  0.000000       16.77572 
1 1 1 7   -9  3  o 271.611 13.021  89.598    8.5133  81.603    11.948  97.842    12.134  258.211 19.306  283.130 17.842  -24.91898      26.28777 
1 1 1 7   -9  4  o 526.245 23.306  339.075   29.536  345.555   37.639  328.689   47.651  528.996 29.590  511.746 38.860  17.25034       48.84303 
1 1 1 7   -9  5  o 335.194 27.892  138.929   22.367  138.929   22.367  0.0000    0.0000  335.194 27.892  ?       ?       0.000000       27.89244 
1 1 1 7   -9  6  o 244.083 11.662  72.300    6.8521  79.649    9.6603  64.859    9.7206  255.681 15.726  230.333 17.614  25.34804       23.61285 
1 1 1 7   -9  7  o 253.775 16.697  78.556    10.173  85.374    14.461  71.875    14.314  263.433 22.967  241.113 24.950  22.32014       33.91124 
1 1 1 7   -9  8  o 171.482 21.838  36.418    8.8359  0.0000    0.0000  36.418    8.8359  ?       ?       171.482 21.838  0.000000       21.83771 
1 1 1 7   -9  9  o 932.823 53.877  1114.59   120.817 0.0000    0.0000  1114.59   120.817 ?       ?       932.823 53.877  0.000000       53.87655 
1 1 1 7   -9  10 o 326.608 19.110  130.073   15.003  132.833   21.196  127.303   21.237  328.453 26.968  321.338 27.644  7.115417       38.61905 
1 1 1 7   -9  11 o 400.872 17.328  195.298   16.730  187.339   20.006  213.812   30.512  391.938 21.222  416.612 30.548  -24.67480      37.19648 
1 1 1 7   -9  12 o 495.356 28.930  300.763   34.447  300.763   34.447  0.0000    0.0000  495.356 28.930  ?       ?       0.000000       28.93026 
1 1 1 7   -9  13 o 386.265 16.462  181.043   15.316  176.156   21.637  185.952   21.684  379.942 23.706  390.506 23.104  -10.56409      33.10251 
1 1 1 7   -9  14 o 951.420 37.299  1111.37   85.508  1119.93   120.841 1102.77   121.012 947.010 53.067  939.402 53.580  7.607422       75.41151 
1 1 1 7   -9  15 o 379.862 23.874  175.888   21.784  0.0000    0.0000  175.888   21.784  ?       ?       379.862 23.874  0.000000       23.87393 
1 1 1 7   -9  16 o 517.844 21.183  325.715   26.426  343.551   37.251  307.645   37.495  530.408 29.203  501.437 31.126  28.97070       42.68099 
1 1 1 7   -9  17 o 637.624 28.611  496.078   43.931  523.690   70.262  478.355   56.291  650.118 45.045  623.694 37.558  26.42468       58.64817 
1 1 1 7   -9  18 o 409.788 22.004  204.458   21.689  203.071   24.769  209.019   44.913  407.833 25.280  408.484 46.361  -0.6515503     52.80565 
1 1 1 7   -9  19 o 586.774 32.583  422.769   45.976  422.769   45.976  0.0000    0.0000  586.774 32.583  ?       ?       0.000000       32.58292 
1 1 1 7   -9  20 o 376.132 22.124  172.589   20.002  171.048   27.516  174.317   29.126  372.603 30.865  375.782 32.422  -3.178558      44.76385 
1 1 1 7   -9  21 o 337.087 18.283  138.302   14.823  136.031   18.256  142.698   25.395  333.533 22.809  339.767 31.311  -6.234039      38.73815 
1 1 1 7   -9  22 f 40.725  20.210  -18.2486  7.5890  0.0000    0.0000  -18.2486  7.5890  ?       ?       40.725  20.210  0.000000       20.20999 
1 1 1 7   -9  23 o 385.018 21.337  181.204   19.756  189.671   29.094  173.960   26.911  391.261 31.056  374.941 29.979  16.31998       43.16444 
1 1 1 7   -9  24 o 762.614 39.623  732.052   72.701  720.511   101.586 744.169   104.089 740.350 57.281  751.925 57.782  -11.57452      81.36219 
1 1 1 7   -9  25 o 370.292 30.821  171.520   27.303  171.520   27.303  0.0000    0.0000  370.292 30.821  ?       ?       0.000000       30.82065 
1 1 1 7   -9  26 o 395.952 18.274  192.022   17.422  194.732   24.080  189.046   25.236  396.142 25.311  389.566 26.999  6.576263       37.00819 
1 1 1 7   -9  27 o 379.269 19.844  177.218   18.107  168.825   22.161  194.077   31.407  367.933 25.098  389.745 33.710  -21.81158      42.02689 
1 1 1 7   -9  28 o 423.751 38.951  236.541   39.403  0.0000    0.0000  236.541   39.403  ?       ?       423.751 38.951  0.000000       38.95135 
1 1 1 7   -9  29 o 269.441 18.325  89.933    11.849  90.650    14.372  88.412    20.937  268.868 22.343  259.176 34.303  9.692200       40.93770 
1 1 1 7   -9  30 o 213.010 23.206  57.607    11.741  67.878    15.864  45.168    17.459  228.159 29.489  179.217 41.213  48.94244       50.67643 
1 1 1 7   -9  31 o 81.300  33.687  4.0707    10.819  4.0707    10.819  0.0000    0.0000  81.300  33.687  ?       ?       0.000000       33.68729 
1 1 1 7   -9  32 o 295.298 21.848  111.185   15.466  106.917   21.080  116.160   22.760  281.690 31.538  292.509 32.794  -10.81863      45.49799 
1 1 1 7   -9  33 o 84.042  31.763  8.0336    8.8187  19.405    13.352  -0.7646   11.745  116.129 39.666  74.324  32.948  41.80500       51.56496 
1 1 1 7   -9  34 o 162.613 33.109  37.714    12.556  23.960    21.858  44.488    15.339  124.341 49.173  173.093 37.770  -48.75175      62.00463 
1 1 1 7   -8  0  o 156.538 13.709  29.934    5.1288  20.597    6.2067  50.037    9.1072  128.404 20.727  201.893 18.904  -73.48845      28.05353 
1 1 1 7   -8  1  o 478.328 36.147  286.284   41.434  0.0000    0.0000  286.284   41.434  ?       ?       478.328 36.147  0.000000       36.14701 
1 1 1 7   -8  2  o 183.904 10.335  41.059    4.5700  40.567    5.9631  41.759    7.1138  182.410 13.640  184.730 16.112  -2.319901      21.11004 
1 1 1 7   -8  3  o 750.096 27.219  692.070   49.210  686.063   64.821  700.242   75.603  741.475 36.321  744.885 42.213  -3.410400      55.68835 
1 1 1 7   -8  4  o 118.014 23.340  17.609    6.4142  17.609    6.4142  0.0000    0.0000  118.014 23.340  ?       ?       0.000000       23.34000 
1 1 1 7   -8  5  o 771.301 33.586  738.903   62.391  739.516   69.346  736.297   142.932 768.993 37.465  720.078 83.782  48.91553       91.77686 
1 1 1 7   -8  6  o 320.672 13.682  124.915   10.568  133.917   14.971  115.976   14.919  331.140 18.804  307.804 20.188  23.33557       27.58881 
1 1 1 7   -8  7  o 615.750 24.653  465.010   36.574  464.712   44.203  465.657   65.127  613.265 29.946  605.318 44.885  7.947144       53.95729 
1 1 1 7   -8  8  o 108.787 17.868  14.760    4.5300  0.0000    0.0000  14.760    4.5300  ?       ?       108.787 17.868  0.000000       17.86792 
1 1 1 7   -8  9  o 297.059 15.290  107.362   10.928  103.922   13.691  113.401   18.142  291.517 19.567  303.389 24.990  -11.87131      31.73907 
1 1 1 7   -8  10 o 434.737 23.279  231.350   24.343  225.507   34.400  237.212   34.454  425.970 33.725  437.252 32.879  -11.28226      47.10009 
1 1 1 7   -8  11 o 51.629  20.800  1.4513    3.9843  1.4513    3.9843  0.0000    0.0000  51.629  20.800  ?       ?       0.000000       20.80016 
1 1 1 7   -8  12 o 242.284 11.926  71.194    6.9544  74.661    8.2180  62.449    13.053  247.936 13.783  225.085 24.410  22.85045       28.03272 
1 1 1 7   -8  13 o 88.919  16.637  9.8897    3.4402  8.1921    4.4389  12.443    5.4439  80.830  22.112  99.194  23.156  -18.36432      32.01755 
1 1 1 7   -8  14 o 596.584 28.820  434.890   41.386  0.0000    0.0000  434.890   41.386  ?       ?       596.584 28.820  0.000000       28.81997 
1 1 1 7   -8  15 o 953.315 41.083  1118.87   94.333  1150.03   120.971 1070.53   150.682 960.730 52.353  916.679 68.584  44.05121       86.28246 
1 1 1 7   -8  16 o 964.993 41.246  1145.64   95.871  1118.32   152.670 1163.44   123.189 938.539 67.836  966.604 52.992  -28.06500      86.08044 
1 1 1 7   -8  17 o 166.100 17.176  33.761    6.7884  36.107    9.2648  31.041    9.9750  170.958 23.033  157.547 27.209  13.41011       35.64880 
1 1 1 7   -8  18 o 267.771 25.012  87.928    15.982  87.928    15.982  0.0000    0.0000  267.771 25.012  ?       ?       0.000000       25.01224 
1 1 1 7   -8  19 f 327.933 19.884  130.962   15.668  129.223   21.474  132.941   22.912  324.408 27.683  328.773 29.169  -4.364960      40.21400 
1 1 1 7   -8  20 o 377.830 18.949  173.653   17.230  173.728   21.440  173.515   28.949  377.106 23.669  374.971 32.293  2.135773       40.03808 
1 1 1 7   -8  21 o 215.289 29.427  57.730    14.895  0.0000    0.0000  57.730    14.895  ?       ?       215.289 29.427  0.000000       29.42658 
1 1 1 7   -8  22 o 473.675 23.609  274.232   26.913  286.844   41.315  264.936   35.472  480.655 35.862  463.189 31.916  17.46640       48.00758 
1 1 1 7   -8  23 o 328.066 17.428  131.112   13.754  141.715   16.705  108.799   24.233  340.548 20.412  294.620 34.737  45.92838       40.29018 
1 1 1 7   -8  24 o 277.744 26.240  95.554    17.386  95.554    17.386  0.0000    0.0000  277.744 26.240  ?       ?       0.000000       26.24009 
1 1 1 7   -8  25 o 387.178 20.453  183.831   19.050  182.468   28.661  184.910   25.498  381.747 31.375  385.883 27.551  -4.136688      41.75438 
1 1 1 7   -8  26 o 319.261 19.166  125.180   14.705  116.416   21.099  133.457   20.505  304.469 29.056  327.320 26.166  -22.85147      39.10099 
1 1 1 7   -8  27 f 416.136 36.467  223.218   36.266  0.0000    0.0000  223.218   36.266  ?       ?       416.136 36.467  0.000000       36.46658 
1 1 1 7   -8  28 o 197.478 20.605  48.684    9.6793  58.458    12.665  34.956    15.009  215.070 24.848  160.437 39.110  54.63380       46.33585 
1 1 1 7   -8  29 o 307.163 22.772  118.357   16.767  119.596   22.364  116.767   25.336  304.074 30.893  296.926 36.084  7.147858       47.50172 
1 1 1 7   -8  30 o 303.578 30.801  120.378   22.262  120.378   22.262  0.0000    0.0000  303.578 30.801  ?       ?       0.000000       30.80050 
1 1 1 7   -8  31 o 399.755 27.192  206.844   26.086  220.025   34.573  189.420   39.750  402.482 35.959  360.042 46.839  42.43970       59.05035 
1 1 1 7   -8  32 o 259.634 22.257  86.325    13.816  87.289    17.975  84.931    21.600  255.588 29.681  245.234 37.687  10.35416       47.97207 
1 1 1 7   -8  33 o 116.263 37.158  19.493    11.777  0.0000    0.0000  19.493    11.777  ?       ?       116.263 37.158  0.000000       37.15795 
1 1 1 7   -8  34 o 82.622  32.302  7.4186    9.3382  9.6384    17.496  6.5344    11.042  99.737  42.181  84.064  34.347  15.67334       54.39602 
1 1 1 7   -7  0  o 754.107 43.752  719.415   79.312  0.0000    0.0000  719.415   79.312  ?       ?       754.107 43.752  0.000000       43.75186 
1 1 1 7   -7  1  o 1032.50 44.734  1348.71   111.243 1399.97   142.871 1269.78   177.283 1036.96 57.292  959.649 77.170  77.30713       96.11254 
1 1 1 7   -7  2  o 129.889 10.588  20.552    3.2914  24.749    5.1393  17.634    4.2857  142.010 15.228  119.606 15.183  22.40335       21.50382 
1 1 1 7   -7  3  f 355.889 19.259  154.627   16.486  152.302   18.785  162.421   34.391  352.549 22.183  358.141 40.484  -5.592743      46.16282 
1 1 1 7   -7  4  f 216.786 22.346  57.965    11.528  57.965    11.528  0.0000    0.0000  216.786 22.346  ?       ?       0.000000       22.34583 
1 1 1 7   -7  5  o 275.118 14.139  92.029    9.3597  109.293   11.815  62.933    15.337  299.527 16.401  224.412 28.985  75.11520       33.30372 
1 1 1 7   -7  6  o 699.721 30.841  605.325   51.972  603.679   83.341  606.373   66.481  685.193 50.741  694.915 39.793  -9.722595      64.48374 
1 1 1 7   -7  7  o 1081.48 54.036  1513.77   140.638 0.0000    0.0000  1513.77   140.638 ?       ?       1081.48 54.036  0.000000       54.03563 
1 1 1 7   -7  8  o 512.914 18.884  320.765   23.344  330.398   30.672  307.503   35.988  518.798 24.559  498.393 30.049  20.40533       38.80786 
1 1 1 7   -7  9  o 272.506 14.516  90.339    9.5154  88.085    11.915  94.306    15.810  268.425 18.499  276.653 23.906  -8.227539      30.22767 
1 1 1 7   -7  10 o 180.884 15.857  40.021    6.8548  40.021    6.8548  0.0000    0.0000  180.884 15.857  ?       ?       0.000000       15.85711 
1 1 1 7   -7  11 o 476.775 21.561  277.560   24.754  276.806   31.429  278.793   40.173  474.420 27.559  473.310 35.413  1.110168       44.87329 
1 1 1 7   -7  12 o 791.487 34.912  774.147   66.548  800.568   106.450 757.197   85.263  790.656 56.132  776.394 45.690  14.26196       72.37652 
1 1 1 7   -7  13 o 364.748 21.401  162.252   18.763  0.0000    0.0000  162.252   18.763  ?       ?       364.748 21.401  0.000000       21.40131 
1 1 1 7   -7  14 o 753.949 54.395  715.347   98.345  0.0000    0.0000  715.347   98.345  ?       ?       753.949 54.395  0.000000       54.39495 
1 1 1 7   -7  15 o 375.591 18.117  171.304   16.380  185.582   26.765  162.755   20.711  389.287 28.680  365.308 23.610  23.97940       37.14797 
1 1 1 7   -7  16 o 634.872 28.521  491.615   43.604  484.158   55.528  503.608   70.423  627.885 36.793  637.370 46.077  -9.484802      58.96429 
1 1 1 7   -7  17 o 253.141 24.105  78.518    14.554  78.518    14.554  0.0000    0.0000  253.141 24.105  ?       ?       0.000000       24.10495 
1 1 1 7   -7  18 o 76.448  23.679  7.0684    4.8188  3.7340    5.8872  13.837    8.3879  67.442  25.841  105.550 30.930  -38.10847      40.30399 
1 1 1 7   -7  19 o 249.224 17.792  75.666    10.635  75.895    14.315  75.384    15.888  248.654 24.149  247.286 27.054  1.368713       36.26468 
1 1 1 7   -7  20 o 356.726 31.152  156.908   26.560  0.0000    0.0000  156.908   26.560  ?       ?       356.726 31.152  0.000000       31.15192 
1 1 1 7   -7  21 o 537.643 28.095  354.282   36.341  344.432   50.294  365.042   52.570  526.082 39.897  541.424 40.511  -15.34259      56.85865 
1 1 1 7   -7  22 o 256.479 16.000  80.081    9.8578  76.072    11.706  89.861    18.280  249.414 19.597  269.416 28.538  -20.00163      34.61898 
1 1 1 7   -7  23 o 602.316 44.729  458.658   64.578  458.658   64.578  0.0000    0.0000  602.316 44.729  ?       ?       0.000000       44.72900 
1 1 1 7   -7  24 o 267.120 16.312  87.041    10.469  77.118    12.495  110.421   19.179  250.514 20.848  298.523 26.900  -48.00867      34.03304 
1 1 1 7   -7  25 o 371.545 22.894  170.037   20.436  168.048   27.497  172.490   30.545  366.169 31.407  369.561 34.639  -3.391724      46.75719 
1 1 1 7   -7  26 o 643.962 38.115  530.095   58.992  0.0000    0.0000  530.095   58.992  ?       ?       643.962 38.115  0.000000       38.11517 
1 1 1 7   -7  27 o 242.873 20.065  73.020    11.660  68.419    15.117  79.778    18.322  232.542 27.455  249.818 31.046  -17.27589      41.44494 
1 1 1 7   -7  28 o 384.095 21.083  183.158   19.475  195.415   23.733  157.888   34.077  394.560 25.044  342.819 42.053  51.74078       48.94552 
1 1 1 7   -7  29 o 368.387 33.353  177.180   29.342  177.180   29.342  0.0000    0.0000  368.387 33.353  ?       ?       0.000000       33.35292 
1 1 1 7   -7  30 o 59.746  25.515  0.4239    6.5101  2.5596    9.7590  -1.2885   8.7387  75.814  31.749  65.186  28.679  10.62743       42.78395 
1 1 1 7   -7  31 o 269.163 22.073  92.019    14.218  111.262   18.168  61.611    22.839  293.463 25.909  202.200 47.583  91.26297       54.17953 
1 1 1 7   -7  32 o 109.535 36.433  16.618    11.266  0.0000    0.0000  16.618    11.266  ?       ?       109.535 36.433  0.000000       36.43309 
1 1 1 7   -7  33 o 208.772 20.672  55.918    10.282  55.147    12.794  57.325    17.280  203.462 26.689  199.166 37.308  4.296204       45.87141 
1 1 1 7   -7  34 o 96.369  27.412  12.826    6.6801  16.034    7.8298  4.2460    12.806  106.800 29.427  83.558  35.738  23.24237       46.29411 
1 1 1 7   -6  0  o 449.377 20.335  246.460   22.005  257.259   27.964  228.901   35.659  457.751 25.404  428.534 34.765  29.21667       43.05800 
1 1 1 7   -6  1  o 91.412  12.705  10.313    2.7281  7.1107    3.6320  14.459    4.1326  75.097  19.767  107.943 16.371  -32.84693      25.66598 
1 1 1 7   -6  2  o 366.788 15.467  163.478   13.665  163.097   19.353  163.857   19.298  365.117 22.058  365.996 21.941  -0.8790283     31.11240 
1 1 1 7   -6  3  o 685.207 33.023  580.600   54.468  580.600   54.468  0.0000    0.0000  685.207 33.023  ?       ?       0.000000       33.02346 
1 1 1 7   -6  4  o 352.214 19.712  151.413   16.694  200.050   23.722  103.688   23.499  403.890 24.442  287.650 34.527  116.2400       42.30293 
1 1 1 7   -6  5  o 709.689 26.031  617.612   44.525  612.679   68.441  621.232   58.629  699.024 40.731  707.664 34.420  -8.640503      53.32690 
1 1 1 7   -6  6  o 208.427 15.777  53.033    7.8798  0.0000    0.0000  53.033    7.8798  ?       ?       208.427 15.777  0.000000       15.77679 
1 1 1 7   -6  7  o 303.936 13.445  112.198   9.8408  105.688   18.363  114.821   11.656  292.418 26.292  307.124 15.773  -14.70609      30.66019 
1 1 1 7   -6  8  o 203.118 11.865  50.140    5.7928  42.471    7.5069  61.427    9.1076  186.188 16.884  224.180 16.953  -37.99194      23.92665 
1 1 1 7   -6  9  o 368.020 29.446  167.971   25.944  167.971   25.944  0.0000    0.0000  368.020 29.446  ?       ?       0.000000       29.44600 
1 1 1 7   -6  10 o 324.728 27.015  130.322   20.987  130.322   20.987  0.0000    0.0000  324.728 27.015  ?       ?       0.000000       27.01469 
1 1 1 7   -6  11 o 405.642 22.019  201.304   21.483  196.697   30.355  205.928   30.408  398.084 31.850  407.616 31.135  -9.531464      44.54031 
1 1 1 7   -6  12 f 518.244 21.110  327.512   26.357  322.815   31.703  338.023   47.428  513.271 25.666  520.722 37.988  -7.450562      45.84587 
1 1 1 7   -6  13 o 474.957 35.795  279.368   40.743  0.0000    0.0000  279.368   40.743  ?       ?       474.957 35.795  0.000000       35.79506 
1 1 1 7   -6  14 o 398.580 21.745  193.544   20.845  192.679   29.380  194.421   29.579  395.826 30.992  397.606 31.060  -1.780518      43.87746 
1 1 1 7   -6  15 f 229.253 16.205  63.948    8.9113  67.715    12.541  60.107    12.665  235.131 22.361  221.126 24.114  14.00577       32.88613 
1 1 1 7   -6  16 o 565.753 40.791  395.030   55.341  395.030   55.341  0.0000    0.0000  565.753 40.791  ?       ?       0.000000       40.79110 
1 1 1 7   -6  17 o 527.268 24.309  338.390   30.861  351.972   49.388  329.690   39.529  534.485 38.532  518.926 31.703  15.55890       49.89827 
1 1 1 7   -6  18 o 572.667 25.486  399.629   35.148  388.457   55.976  406.900   45.160  560.196 41.688  576.155 32.599  -15.95892      52.92044 
1 1 1 7   -6  19 o 408.221 32.959  205.295   32.207  0.0000    0.0000  205.295   32.207  ?       ?       408.221 32.959  0.000000       32.95913 
1 1 1 7   -6  20 o 531.937 32.821  348.196   41.944  290.384   71.244  378.864   51.891  472.998 64.033  552.779 39.136  -79.78125      75.04520 
1 1 1 7   -6  21 o 197.464 14.720  47.493    6.9668  45.628    8.2086  52.295    13.173  193.117 17.807  205.178 27.268  -12.06018      32.56759 
1 1 1 7   -6  22 o 813.886 59.651  855.544   116.394 855.544   116.394 0.0000    0.0000  813.886 59.651  ?       ?       0.000000       59.65055 
1 1 1 7   -6  23 o 226.739 21.442  63.215    11.598  61.914    12.768  69.353    27.731  223.855 24.000  229.158 51.395  -5.303635      56.72255 
1 1 1 7   -6  24 o 541.807 25.225  361.072   32.905  355.886   41.090  370.343   54.942  534.900 31.965  539.681 42.511  -4.781189      53.18775 
1 1 1 7   -6  25 o 187.693 30.425  44.822    13.315  0.0000    0.0000  44.822    13.315  ?       ?       187.693 30.425  0.000000       30.42490 
1 1 1 7   -6  26 f 263.541 19.832  85.601    12.525  90.423    16.271  78.587    19.623  269.197 25.334  247.699 33.687  21.49815       42.15010 
1 1 1 7   -6  27 o 459.646 27.807  265.496   30.713  290.093   41.426  235.475   45.766  473.946 36.485  418.839 46.017  55.10767       58.72587 
1 1 1 7   -6  28 o 233.094 22.549  68.129    12.531  82.604    16.003  45.185    20.147  255.207 26.351  179.143 46.263  76.06390       53.24142 
1 1 1 7   -6  29 o 556.026 39.600  415.108   52.810  418.872   60.751  403.469   106.838 548.624 46.298  436.854 102.991 111.7693       112.9189 
1 1 1 7   -6  30 o 111.663 26.353  16.493    6.9892  19.610    9.2196  12.280    10.717  120.452 31.391  99.854  35.446  20.59742       47.34785 
1 1 1 7   -6  31 o 199.591 37.860  55.978    17.576  0.0000    0.0000  55.978    17.576  ?       ?       199.591 37.860  0.000000       37.86044 
1 1 1 7   -6  32 o 87.217  26.342  10.100    6.0122  12.993    7.3885  4.4295    10.343  97.842  29.122  79.643  32.964  18.19867       43.98554 
1 1 1 7   -6  33 o 125.314 23.809  20.897    6.9398  18.432    8.6292  25.413    11.677  114.620 30.608  131.954 35.767  -17.33382      47.07564 
1 1 1 7   -6  34 o 70.081  26.849  5.1808    6.3547  5.1808    6.3547  0.0000    0.0000  70.081  26.849  ?       ?       0.000000       26.84851 
1 1 1 7   -5  0  o 522.045 20.689  332.176   26.024  337.810   31.362  319.720   46.631  525.364 24.797  506.216 38.443  19.14868       45.74633 
1 1 1 7   -5  1  o 438.912 16.353  234.015   17.298  232.467   26.721  235.132   22.694  435.498 25.527  438.963 21.479  -3.465393      33.36141 
1 1 1 7   -5  2  o 196.632 14.429  47.099    6.8019  47.099    6.8019  0.0000    0.0000  196.632 14.429  ?       ?       0.000000       14.42877 
1 1 1 7   -5  3  o 65.894  11.898  5.4159    1.8231  6.5606    2.2632  3.3001    3.0767  72.456  13.432  54.944  19.030  17.51216       23.29334 
1 1 1 7   -5  4  o 281.410 14.453  96.219    9.7867  102.102   16.396  92.962    12.198  288.361 23.762  276.031 18.410  12.33011       30.05876 
1 1 1 7   -5  5  o 292.482 24.893  105.240   17.411  0.0000    0.0000  105.240   17.411  ?       ?       292.482 24.893  0.000000       24.89292 
1 1 1 7   -5  6  o 203.050 10.621  50.021    5.1885  50.188    7.3329  49.853    7.3425  202.872 15.080  202.182 15.153  0.6904907      21.37765 
1 1 1 7   -5  7  o 103.425 13.545  13.184    3.3009  13.667    4.6569  12.697    4.6796  104.363 19.190  100.370 20.014  3.992508       27.72760 
1 1 1 7   -5  8  o 193.615 10.449  45.499    4.8662  49.913    6.8818  41.085    6.8819  202.374 14.175  183.293 15.703  19.08112       21.15447 
1 1 1 7   -5  9  o 124.884 19.434  19.439    5.6687  19.439    5.6687  0.0000    0.0000  124.884 19.434  ?       ?       0.000000       19.43362 
1 1 1 7   -5  10 o 549.424 25.023  370.642   33.104  380.774   53.458  364.341   42.160  549.471 40.585  541.656 32.388  7.814331       51.92434 
1 1 1 7   -5  11 o 268.429 16.797  87.875    10.831  95.433    15.412  80.501    15.224  278.550 23.126  255.247 25.026  23.30238       34.07527 
1 1 1 7   -5  12 o 351.815 28.408  152.750   23.924  0.0000    0.0000  152.750   23.924  ?       ?       351.815 28.408  0.000000       28.40813 
1 1 1 7   -5  13 o 708.398 35.430  619.835   60.401  635.811   85.351  603.808   85.488  709.533 50.149  690.438 51.661  19.09521       71.99854 
1 1 1 7   -5  14 o 475.660 24.914  276.168   28.511  298.830   40.230  253.303   40.411  492.539 34.042  452.338 37.337  40.20087       50.52576 
1 1 1 7   -5  15 o 84.761  21.926  9.0474    4.5205  9.0474    4.5205  0.0000    0.0000  84.761  21.926  ?       ?       0.000000       21.92632 
1 1 1 7   -5  16 o 507.495 26.397  314.005   32.231  310.647   45.258  317.461   45.913  502.221 37.599  507.694 37.729  -5.473145      53.26493 
1 1 1 7   -5  17 o 504.881 26.347  310.791   32.004  304.029   44.782  317.849   45.753  496.784 37.618  508.022 37.570  -11.23792      53.16624 
1 1 1 7   -5  18 o 208.675 25.280  53.713    12.477  0.0000    0.0000  53.713    12.477  ?       ?       208.675 25.280  0.000000       25.28030 
1 1 1 7   -5  19 o 283.441 15.260  97.558    10.404  93.062    12.611  107.135   18.406  276.350 19.019  295.465 26.070  -19.11533      32.26996 
1 1 1 7   -5  20 o 134.985 15.328  22.352    4.9069  23.989    5.7623  18.034    9.3595  139.583 17.482  119.271 31.889  20.31174       36.36629 
1 1 1 7   -5  21 o 442.079 20.955  238.139   22.301  233.968   27.594  245.993   37.868  437.014 26.275  445.502 35.501  -8.487640      44.16677 
1 1 1 7   -5  22 o 501.241 37.400  312.824   44.932  312.824   44.932  0.0000    0.0000  501.241 37.400  ?       ?       0.000000       37.39963 
1 1 1 7   -5  23 o 324.970 18.902  128.913   14.766  128.664   21.673  129.128   20.172  322.502 28.116  323.641 26.036  -1.139038      38.32003 
1 1 1 7   -5  24 o 377.853 22.670  175.381   20.585  176.118   27.611  174.459   30.888  375.972 30.686  372.572 34.740  3.400208       46.35158 
1 1 1 7   -5  25 o 256.495 32.457  83.407    19.649  0.0000    0.0000  83.407    19.649  ?       ?       256.495 32.457  0.000000       32.45681 
1 1 1 7   -5  26 o 238.828 20.557  70.538    11.738  78.110    15.430  60.140    18.082  249.700 25.975  215.046 36.107  34.65349       44.47991 
1 1 1 7   -5  27 o 101.431 27.721  13.326    6.9804  18.875    9.9563  7.9613    9.7894  119.802 33.251  89.100  33.511  30.70141       47.20818 
1 1 1 7   -5  28 o 338.527 31.284  147.637   25.279  147.637   25.279  0.0000    0.0000  338.527 31.284  ?       ?       0.000000       31.28438 
1 1 1 7   -5  29 o 96.622  25.706  12.219    6.1008  11.761    7.4413  13.158    10.655  95.363  29.406  102.674 35.421  -7.311279      46.03694 
1 1 1 7   -5  30 o 312.973 36.889  133.124   27.338  0.0000    0.0000  133.124   27.338  ?       ?       312.973 36.889  0.000000       36.88873 
1 1 1 7   -5  31 o 126.125 24.944  21.018    7.3262  20.241    9.1032  22.447    12.343  121.426 30.962  125.650 37.698  -4.223824      48.78298 
1 1 1 7   -5  32 o 79.756  24.859  8.2990    5.3017  12.991    6.4459  -1.5117   9.3213  97.981  26.581  65.781  29.246  32.19936       39.52048 
1 1 1 7   -5  33 o 286.588 27.578  110.166   18.846  110.166   18.846  0.0000    0.0000  286.588 27.578  ?       ?       0.000000       27.57797 
1 1 1 7   -5  34 o 64.318  24.463  4.3001    5.2513  4.5650    6.0052  3.4394    10.825  67.283  26.015  77.522  32.997  -10.23958      42.01927 
1 1 1 7   -4  0  o 500.979 18.296  305.112   22.091  296.018   34.056  311.719   29.026  490.872 28.865  505.140 23.868  -14.26782      37.45499 
1 1 1 7   -4  1  o 625.073 34.827  482.690   52.349  482.690   52.349  0.0000    0.0000  625.073 34.827  ?       ?       0.000000       34.82693 
1 1 1 7   -4  2  o 680.607 25.202  565.883   41.340  744.243   63.718  436.233   54.325  776.969 34.051  592.807 38.161  184.1621       51.14435 
1 1 1 7   -4  3  o 667.075 26.272  544.269   42.228  542.932   74.980  544.891   51.104  656.585 47.625  665.402 31.905  -8.817261      57.32412 
1 1 1 7   -4  4  o 416.666 23.742  212.302   23.784  0.0000    0.0000  212.302   23.784  ?       ?       416.666 23.742  0.000000       23.74190 
1 1 1 7   -4  5  o 238.031 12.738  68.792    7.2933  70.762    9.0516  65.146    12.314  241.076 15.637  230.187 22.444  10.88849       27.35365 
1 1 1 7   -4  6  o 262.712 16.250  84.059    10.256  90.908    14.507  77.215    14.502  272.223 22.268  250.335 24.301  21.88863       32.96032 
1 1 1 7   -4  7  o 426.228 19.572  221.553   20.086  221.141   32.765  221.801   25.424  422.131 32.398  425.141 24.879  -3.010193      40.84820 
1 1 1 7   -4  8  o 162.275 19.451  32.516    7.4688  32.516    7.4688  0.0000    0.0000  162.275 19.451  ?       ?       0.000000       19.45139 
1 1 1 7   -4  9  o 652.880 28.485  525.677   44.790  553.581   57.200  481.450   72.013  666.028 35.704  612.102 49.144  53.92670       60.74466 
1 1 1 7   -4  10 o 317.108 16.093  122.466   12.280  144.778   20.480  109.941   15.344  342.849 24.912  299.377 21.370  43.47223       32.82242 
1 1 1 7   -4  11 o 321.043 26.580  127.277   20.417  0.0000    0.0000  127.277   20.417  ?       ?       321.043 26.580  0.000000       26.57985 
1 1 1 7   -4  12 o 524.118 27.019  337.354   34.073  340.755   48.170  333.948   48.202  522.237 38.476  516.767 38.922  5.470520       54.72939 
1 1 1 7   -4  13 o 150.633 13.708  27.701    4.9305  31.944    6.9662  23.442    6.9794  161.219 18.216  137.161 21.806  24.05840       28.41389 
1 1 1 7   -4  14 o 217.663 21.524  58.103    11.163  58.103    11.163  0.0000    0.0000  217.663 21.524  ?       ?       0.000000       21.52398 
1 1 1 7   -4  15 o 606.109 35.558  451.423   51.803  457.421   63.181  439.121   90.487  607.552 43.359  585.887 65.068  21.66479       78.19141 
1 1 1 7   -4  16 o 455.279 24.045  252.423   26.335  252.006   36.866  252.859   37.633  452.938 33.961  453.552 34.630  -0.6141968     48.50351 
1 1 1 7   -4  17 o 895.029 50.983  996.883   109.709 960.264   188.647 1015.60   134.860 849.251 93.558  896.618 62.696  -47.36694      112.6228 
1 1 1 7   -4  18 f 557.696 41.011  384.912   54.831  0.0000    0.0000  384.912   54.831  ?       ?       557.696 41.011  0.000000       41.01093 
1 1 1 7   -4  19 o 678.236 34.167  565.448   55.765  500.106   78.003  633.757   79.755  630.419 51.705  712.744 46.605  -82.32489      69.60869 
1 1 1 7   -4  20 o 411.547 22.640  206.646   22.408  196.400   30.670  218.376   32.817  399.030 32.108  420.770 32.559  -21.73993      45.72713 
1 1 1 7   -4  21 o 147.286 22.649  27.010    7.7962  27.010    7.7962  0.0000    0.0000  147.286 22.649  ?       ?       0.000000       22.64934 
1 1 1 7   -4  22 f 676.151 35.201  566.532   57.264  576.170   79.551  556.166   82.497  673.675 49.252  659.832 52.213  13.84265       71.77688 
1 1 1 7   -4  23 o 272.246 19.410  90.696    12.674  96.833    16.778  82.542    19.340  280.121 25.074  256.657 31.899  23.46423       40.57405 
1 1 1 7   -4  24 o 257.711 30.758  83.422    18.759  0.0000    0.0000  83.422    18.759  ?       ?       257.711 30.758  0.000000       30.75775 
1 1 1 7   -4  25 o 436.601 24.816  235.839   26.050  237.464   34.727  233.748   39.392  433.879 33.410  427.424 38.590  6.454437       51.04276 
1 1 1 7   -4  26 o 310.798 20.394  119.180   15.218  123.787   21.397  114.464   21.648  313.578 28.577  300.716 30.228  12.86151       41.59791 
1 1 1 7   -4  27 o 357.605 29.983  162.758   25.647  162.758   25.647  0.0000    0.0000  357.605 29.983  ?       ?       0.000000       29.98294 
1 1 1 7   -4  28 o 50.042  21.325  0.1519    4.5303  2.9515    6.0326  -3.4693   6.8608  64.552  25.734  53.891  24.428  10.66055       35.48195 
1 1 1 7   -4  29 o 89.911  24.662  10.536    5.5133  6.5442    6.6606  19.224    9.8257  76.931  27.867  119.380 32.993  -42.44897      43.18704 
1 1 1 7   -4  30 o 78.733  30.455  5.9683    8.2326  0.0000    0.0000  5.9683    8.2326  ?       ?       78.733  30.455  0.000000       30.45547 
1 1 1 7   -4  31 o 195.643 19.365  48.473    9.0269  44.017    11.071  57.312    15.593  183.146 25.748  204.805 32.630  -21.65857      41.56495 
1 1 1 7   -4  32 o 204.193 19.735  53.153    9.6077  52.768    11.858  53.889    16.392  200.293 25.070  194.273 36.283  6.020630       44.10176 
1 1 1 7   -4  33 o 79.985  26.152  8.3987    5.8132  8.3987    5.8132  0.0000    0.0000  79.985  26.152  ?       ?       0.000000       26.15212 
1 1 1 7   -3  0  o 382.075 29.201  179.621   26.732  179.621   26.732  0.0000    0.0000  382.075 29.201  ?       ?       0.000000       29.20100 
1 1 1 7   -3  1  o 383.440 14.541  178.325   13.436  191.571   18.985  165.032   19.019  396.645 19.889  367.792 21.513  28.85257       29.29826 
1 1 1 7   -3  2  o 450.519 16.724  246.426   18.159  263.810   28.111  233.977   23.788  464.502 25.161  437.929 22.576  26.57272       33.80467 
1 1 1 7   -3  3  o 343.686 17.146  143.613   14.182  0.0000    0.0000  143.613   14.182  ?       ?       343.686 17.146  0.000000       17.14600 
1 1 1 7   -3  4  o 407.981 25.159  203.796   24.660  209.180   42.642  201.090   30.228  407.586 44.033  403.714 31.257  3.872681       53.99903 
1 1 1 7   -3  5  o 255.074 13.513  79.010    8.2920  83.163    13.980  76.756    10.299  260.378 22.458  250.943 17.103  9.435165       28.22883 
1 1 1 7   -3  6  o 113.659 8.8756  15.712    2.4162  14.713    2.7525  19.066    5.0439  109.788 10.513  124.153 17.297  -14.36489      20.24106 
1 1 1 7   -3  7  o 291.515 15.155  103.349   10.629  103.349   10.629  0.0000    0.0000  291.515 15.155  ?       ?       0.000000       15.15466 
1 1 1 7   -3  8  o 306.516 13.286  114.092   9.8083  114.092   11.548  114.091   18.582  306.159 15.676  304.092 25.546  2.067108       29.97250 
1 1 1 7   -3  9  o 191.254 14.138  44.608    6.4817  43.075    9.1419  46.159    9.1914  186.838 20.609  193.613 19.949  -6.774948      28.68266 
1 1 1 7   -3  10 o 307.844 25.864  117.064   19.045  0.0000    0.0000  117.064   19.045  ?       ?       307.844 25.864  0.000000       25.86361 
1 1 1 7   -3  11 o 210.326 14.808  53.934    7.4709  60.085    10.650  47.974    10.483  221.167 20.167  196.975 22.444  24.19281       30.17382 
1 1 1 7   -3  12 o 471.944 24.738  272.896   28.088  308.562   39.738  237.288   39.706  499.054 33.170  435.505 38.149  63.54932       50.55353 
1 1 1 7   -3  13 o 376.922 20.759  173.226   18.817  163.758   26.474  182.893   26.751  364.353 30.372  385.549 28.951  -21.19577      41.95980 
1 1 1 7   -3  14 o 936.422 67.803  1128.51   152.247 1128.51   152.247 0.0000    0.0000  936.422 67.803  ?       ?       0.000000       67.80305 
1 1 1 7   -3  15 o 432.886 23.068  228.206   24.021  196.372   33.662  261.239   34.290  399.020 35.307  461.692 30.942  -62.67215      46.94659 
1 1 1 7   -3  16 o 1026.04 50.182  1307.33   123.929 1259.48   174.837 1355.64   175.689 991.340 73.576  1030.65 71.043  -39.30792      102.2770 
1 1 1 7   -3  17 o 294.092 27.247  106.127   19.126  0.0000    0.0000  106.127   19.126  ?       ?       294.092 27.247  0.000000       27.24740 
1 1 1 7   -3  18 o 83.818  17.268  8.8239    3.3780  8.7935    4.3353  8.8707    5.3891  83.537  21.402  84.666  24.787  -1.129120      32.74802 
1 1 1 7   -3  19 o 203.872 15.926  50.654    7.7768  35.245    10.196  72.082    12.024  168.180 25.946  242.771 20.713  -74.59132      33.19996 
1 1 1 7   -3  20 o 559.592 43.761  391.368   58.651  391.368   58.651  0.0000    0.0000  559.592 43.761  ?       ?       0.000000       43.76119 
1 1 1 7   -3  21 o 954.161 47.963  1145.60   110.132 1130.06   154.299 1161.73   157.241 927.399 69.419  939.952 69.790  -12.55347      98.43591 
1 1 1 7   -3  22 o 662.350 33.987  543.261   54.166  534.853   74.978  552.439   78.336  649.033 48.194  658.699 49.625  -9.666626      69.17623 
1 1 1 7   -3  23 o 212.090 27.938  56.234    13.958  0.0000    0.0000  56.234    13.958  ?       ?       212.090 27.938  0.000000       27.93772 
1 1 1 7   -3  24 o 256.250 18.509  80.502    11.374  76.509    14.510  86.867    18.317  248.331 24.521  263.309 29.311  -14.97754      38.21560 
1 1 1 7   -3  25 o 229.940 18.988  65.106    10.447  70.708    13.612  57.077    16.296  238.346 23.982  210.947 33.085  27.39899       40.86229 
1 1 1 7   -3  26 f 388.071 31.381  191.072   29.150  191.072   29.150  0.0000    0.0000  388.071 31.381  ?       ?       0.000000       31.38128 
1 1 1 7   -3  27 o 60.114  22.015  3.6735    4.1734  1.7439    5.5817  6.1199    6.2848  59.511  24.379  75.159  27.090  -15.64848      36.44487 
1 1 1 7   -3  28 o 102.500 22.849  13.606    5.5099  10.751    6.6421  19.908    9.8666  91.452  27.702  121.954 32.801  -30.50156      42.93403 
1 1 1 7   -3  29 o 232.978 34.377  72.726    18.756  0.0000    0.0000  72.726    18.756  ?       ?       232.978 34.377  0.000000       34.37687 
1 1 1 7   -3  30 o 122.922 20.892  19.452    5.9782  18.992    7.5298  20.237    9.8326  119.336 26.794  121.252 32.802  -1.916718      42.35397 
1 1 1 7   -3  31 o 126.277 21.788  20.760    6.4024  27.233    8.0822  9.8551    10.490  143.977 24.103  91.830  34.657  52.14642       42.21426 
1 1 1 7   -3  32 o 106.108 26.250  15.317    6.6870  15.317    6.6870  0.0000    0.0000  106.108 26.250  ?       ?       0.000000       26.24967 
1 1 1 7   -3  33 o 82.914  23.310  9.2343    4.8596  14.313    5.7700  -3.1591   9.0133  102.940 23.707  61.408  27.899  41.53205       36.61153 
1 1 1 7   -2  0  o 299.833 12.090  108.938   8.7338  142.769   11.523  63.272    13.388  343.117 13.940  226.553 24.887  116.5642       28.52538 
1 1 1 7   -2  1  o 329.761 16.686  132.153   13.241  160.713   21.819  115.506   16.658  362.307 25.100  307.331 22.610  54.97601       33.78197 
1 1 1 7   -2  2  o 173.177 10.251  36.387    4.2666  38.435    5.2578  32.436    7.3011  177.808 12.324  162.390 18.981  15.41780       22.63077 
1 1 1 7   -2  3  o 97.843  17.897  11.974    4.0717  0.0000    0.0000  11.974    4.0717  ?       ?       97.843  17.897  0.000000       17.89658 
1 1 1 7   -2  4  o 493.586 18.175  296.072   21.621  300.663   33.373  292.751   28.383  495.134 28.033  489.567 24.088  5.567108       36.96009 
1 1 1 7   -2  5  o 530.937 21.063  343.434   26.946  340.016   48.348  344.974   32.453  522.687 38.586  531.028 25.387  -8.341309      46.18874 
1 1 1 7   -2  6  o 585.466 42.724  430.039   59.973  430.039   59.973  0.0000    0.0000  585.466 42.724  ?       ?       0.000000       42.72447 
1 1 1 7   -2  7  o 57.702  13.810  4.1972    1.8982  4.9604    2.6275  3.3640    2.7453  62.862  16.935  54.091  17.985  8.771004       24.70365 
1 1 1 7   -2  8  o 372.181 20.399  169.341   18.259  173.459   25.811  165.216   25.832  374.392 28.777  365.090 29.560  9.302094       41.25425 
1 1 1 7   -2  9  o 335.748 27.299  139.434   21.937  0.0000    0.0000  139.434   21.937  ?       ?       335.748 27.299  0.000000       27.29871 
1 1 1 7   -2  10 o 286.486 14.304  99.818    9.8623  102.986   12.285  94.075    16.539  290.459 17.602  275.943 25.101  14.51608       30.65778 
1 1 1 7   -2  11 o 170.138 13.674  35.316    5.5695  32.726    7.8759  37.906    7.8770  162.621 20.516  175.502 18.888  -12.88066      27.88678 
1 1 1 7   -2  12 o 934.029 46.650  1100.47   104.862 1078.93   148.257 1122.03   148.338 902.787 68.534  922.414 67.069  -19.62628      95.89146 
1 1 1 7   -2  13 o 300.511 25.345  110.875   18.217  110.875   18.217  0.0000    0.0000  300.511 25.345  ?       ?       0.000000       25.34511 
1 1 1 7   -2  14 o 345.832 19.530  145.536   16.240  113.122   22.737  179.291   23.203  302.609 31.587  383.016 25.233  -80.40677      40.42820 
1 1 1 7   -2  15 o 537.787 27.380  352.898   35.431  315.568   49.748  391.326   50.475  505.005 41.161  563.875 37.287  -58.87009      55.53839 
1 1 1 7   -2  16 o 657.598 47.987  537.197   75.660  0.0000    0.0000  537.197   75.660  ?       ?       657.598 47.987  0.000000       47.98708 
1 1 1 7   -2  17 o 253.717 16.858  78.295    10.268  54.180    13.824  107.965   15.334  209.111 28.093  297.528 21.493  -88.41719      35.37194 
1 1 1 7   -2  18 o 343.768 19.520  143.801   16.134  95.723    22.008  199.652   23.721  277.698 33.503  404.434 24.408  -126.7358      41.45126 
1 1 1 7   -2  19 o 214.051 23.345  56.387    11.869  56.387    11.869  0.0000    0.0000  214.051 23.345  ?       ?       0.000000       23.34504 
1 1 1 7   -2  20 o 412.359 23.298  207.686   23.100  139.317   31.374  288.625   34.137  333.351 39.768  484.805 29.303  -151.4541      49.39769 
1 1 1 7   -2  21 f 90.707  17.495  10.322    3.6924  9.9282    4.5240  11.108    6.3906  88.570  21.399  94.143  26.822  -5.573418      34.31225 
1 1 1 7   -2  22 o 401.786 35.679  201.606   34.250  0.0000    0.0000  201.606   34.250  ?       ?       401.786 35.679  0.000000       35.67945 
1 1 1 7   -2  23 o 336.660 20.485  138.825   16.571  141.232   21.764  135.505   25.560  337.826 26.907  328.980 32.610  8.846405       42.27779 
1 1 1 7   -2  24 o 339.939 21.144  142.068   17.267  152.578   22.724  127.710   26.560  350.351 27.076  317.118 35.289  33.23285       44.47900 
1 1 1 7   -2  25 o 480.694 37.198  295.802   42.833  295.802   42.833  0.0000    0.0000  480.694 37.198  ?       ?       0.000000       37.19812 
1 1 1 7   -2  26 o 140.042 18.413  24.461    6.0748  24.944    7.6612  23.644    9.9698  140.104 23.480  134.213 31.340  5.891373       39.16009 
1 1 1 7   -2  27 o 417.600 23.811  218.331   23.907  221.882   31.178  213.264   37.242  415.662 31.299  401.005 38.959  14.65652       49.97429 
1 1 1 7   -2  28 o 231.107 33.807  70.749    18.305  0.0000    0.0000  70.749    18.305  ?       ?       231.107 33.807  0.000000       33.80680 
1 1 1 7   -2  29 o 252.702 19.674  80.029    11.908  85.736    15.034  70.420    19.509  259.159 24.313  226.939 36.872  32.22017       44.16597 
1 1 1 7   -2  30 o 77.103  23.319  7.6767    4.7091  9.1335    5.6300  4.2833    8.5925  83.708  25.535  75.224  30.460  8.483910       39.74689 
1 1 1 7   -2  31 o 110.607 21.811  16.057    5.6173  16.057    5.6173  0.0000    0.0000  110.607 21.811  ?       ?       0.000000       21.81146 
1 1 1 7   -2  32 o 98.304  20.157  12.697    4.6232  15.718    5.2171  1.6457    9.9776  109.524 20.483  72.650  31.315  36.87466       37.41948 
1 1 1 7   -2  33 o 54.553  20.557  3.0036    3.6879  2.3944    4.1177  5.4732    8.2910  53.970  21.343  75.582  30.157  -21.61219      36.94529 
1 1 1 7   -1  0  o 560.180 23.558  382.587   31.789  489.528   45.038  276.415   44.876  632.035 29.598  471.435 39.800  160.6001       49.59936 
1 1 1 7   -1  1  o 541.670 20.829  356.983   27.187  348.824   38.405  365.179   38.492  533.199 29.955  545.775 29.321  -12.57574      41.91655 
1 1 1 7   -1  2  o 420.995 20.386  215.786   20.659  0.0000    0.0000  215.786   20.659  ?       ?       420.995 20.386  0.000000       20.38623 
1 1 1 7   -1  3  o 319.218 13.179  123.548   10.135  131.299   14.347  115.828   14.318  328.465 18.163  308.270 19.336  20.19464       26.52885 
1 1 1 7   -1  4  o 617.841 30.867  469.096   45.896  479.544   64.915  458.653   64.897  619.270 43.700  605.063 44.743  14.20630       62.54332 
1 1 1 7   -1  5  o 128.042 17.329  20.251    5.2194  20.251    5.2194  0.0000    0.0000  128.042 17.329  ?       ?       0.000000       17.32900 
1 1 1 7   -1  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  9  o 266.476 34.397  89.569    21.613  0.0000    0.0000  89.569    21.613  ?       ?       266.476 34.397  0.000000       34.39685 
1 1 1 7   -1  10 o 358.546 19.872  157.140   17.134  175.534   24.245  138.787   24.217  377.146 26.802  334.065 30.359  43.08109       40.49677 
1 1 1 7   -1  11 o 155.131 13.521  29.386    5.0135  27.815    6.9827  31.057    7.2027  149.891 19.778  158.630 19.198  -8.739151      27.56318 
1 1 1 7   -1  12 o 447.451 33.887  248.133   36.334  248.133   36.334  0.0000    0.0000  447.451 33.887  ?       ?       0.000000       33.88665 
1 1 1 7   -1  13 o 763.591 37.818  720.430   69.500  691.572   98.193  749.400   98.382  738.408 55.487  770.261 53.233  -31.85370      76.89310 
1 1 1 7   -1  14 o 877.243 42.916  951.899   90.614  603.682   127.895 1302.88   128.402 677.898 79.665  1020.84 52.274  -342.9420      95.28429 
1 1 1 7   -1  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   -1  19 o 272.663 18.042  90.570    11.810  62.617    15.608  128.007   18.062  224.446 29.518  323.513 23.282  -99.06735      37.59491 
1 1 1 7   -1  20 o 458.303 24.791  256.878   27.328  172.478   37.129  356.654   40.370  370.316 42.287  538.333 31.196  -168.0163      52.54893 
1 1 1 7   -1  21 o 378.095 32.095  177.165   29.020  0.0000    0.0000  177.165   29.020  ?       ?       378.095 32.095  0.000000       32.09531 
1 1 1 7   -1  22 o 356.719 22.192  155.925   19.017  128.880   25.077  192.526   29.173  321.254 32.793  393.915 30.923  -72.66147      45.07353 
1 1 1 7   -1  23 o 481.604 26.862  286.626   31.109  272.262   41.670  304.712   46.757  464.284 37.494  489.933 39.875  -25.64923      54.73413 
1 1 1 7   -1  24 o 443.107 28.211  244.593   30.022  261.283   36.584  210.173   52.536  455.172 33.527  392.524 57.113  62.64740       66.22622 
1 1 1 7   -1  25 o 281.028 39.799  103.415   26.248  103.415   26.248  0.0000    0.0000  281.028 39.799  ?       ?       0.000000       39.79919 
1 1 1 7   -1  26 o 484.259 26.668  294.676   31.058  296.733   40.389  291.701   48.581  479.099 35.164  466.882 43.604  12.21664       56.01619 
1 1 1 7   -1  27 o 118.476 31.476  18.650    9.1550  0.0000    0.0000  18.650    9.1550  ?       ?       118.476 31.476  0.000000       31.47609 
1 1 1 7   -1  28 o 50.316  19.648  1.9920    3.4515  2.2156    4.0854  1.4346    6.4511  54.095  21.300  61.961  25.871  -7.865669      33.51116 
1 1 1 7   -1  29 o 211.248 18.177  55.845    9.1803  64.974    11.489  39.718    15.269  226.556 21.253  167.794 38.511  58.76208       43.98573 
1 1 1 7   -1  30 o 137.074 20.808  24.196    6.6699  24.196    6.6699  0.0000    0.0000  137.074 20.808  ?       ?       0.000000       20.80791 
1 1 1 7   -1  31 o 76.358  19.815  7.6477    3.6841  7.9383    4.1592  6.5889    7.9378  77.654  21.468  78.461  30.020  -0.8073883     36.90621 
1 1 1 7   -1  32 f 212.750 18.967  57.819    9.6399  64.996    12.046  45.035    16.076  223.105 22.679  172.571 39.449  50.53391       45.50338 
1 1 1 7   0   0  o 27.148  10.740  0.4755    1.0431  1.9708    1.4329  -1.2099   1.5213  40.766  12.954  24.286  11.193  16.48013       17.11953 
1 1 1 7   0   1  o 401.036 29.879  197.771   28.721  0.0000    0.0000  197.771   28.721  ?       ?       401.036 29.879  0.000000       29.87864 
1 1 1 7   0   2  o 779.931 29.976  745.399   56.339  724.184   79.624  766.667   79.725  762.523 43.432  785.300 42.207  -22.77802      60.56185 
1 1 1 7   0   3  o 316.467 13.391  121.453   10.208  122.189   14.390  120.707   14.482  316.706 18.906  314.736 19.150  1.970184       26.91018 
1 1 1 7   0   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   0   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   0   6  o 200.523 13.600  48.938    6.5447  49.846    9.2494  48.028    9.2619  201.568 19.240  197.754 19.660  3.814224       27.50794 
1 1 1 7   0   7  o 470.829 24.264  271.848   27.487  279.188   38.861  264.499   38.885  473.547 34.223  460.435 35.249  13.11243       49.12937 
1 1 1 7   0   8  o 361.464 28.408  161.749   24.591  0.0000    0.0000  161.749   24.591  ?       ?       361.464 28.408  0.000000       28.40754 
1 1 1 7   0   9  o 98.172  12.568  11.869    2.9106  17.924    4.2345  6.4462    4.0074  120.623 14.854  72.171  21.439  48.45196       26.08239 
1 1 1 7   0   10 o 352.142 19.525  151.496   16.534  161.137   23.374  141.839   23.393  361.287 26.993  338.275 28.921  23.01172       39.56048 
1 1 1 7   0   11 o 174.168 19.406  37.348    8.0215  37.348    8.0215  0.0000    0.0000  174.168 19.406  ?       ?       0.000000       19.40617 
1 1 1 7   0   12 o 214.355 14.730  55.928    7.5764  53.389    10.617  58.562    10.815  208.431 21.403  218.504 20.750  -10.07314      29.81037 
1 1 1 7   0   13 o 297.196 17.557  107.436   12.541  110.290   17.612  104.500   17.861  300.065 24.526  291.834 25.611  8.230957       35.46016 
1 1 1 7   0   14 o 140.714 20.400  24.508    6.7283  0.0000    0.0000  24.508    6.7283  ?       ?       140.714 20.400  0.000000       20.39988 
1 1 1 7   0   15 o 293.709 17.704  104.853   12.495  73.348    17.234  139.765   18.142  243.573 29.937  338.657 22.314  -95.08344      37.33783 
1 1 1 7   0   16 o 20.149  9.7483  -2.3913   1.4506  -2.7540   1.6194  -0.9183   3.2635  21.097  10.229  39.866  17.533  -18.76872      20.29885 
1 1 1 7   0   17 o 164.324 14.677  32.940    5.7615  22.410    7.4560  48.548    9.0772  133.794 23.963  199.190 19.110  -65.39684      30.64985 
1 1 1 7   0   18 o 334.152 31.687  137.865   25.257  137.865   25.257  0.0000    0.0000  334.152 31.687  ?       ?       0.000000       31.68656 
1 1 1 7   0   19 o 273.171 18.348  90.954    12.030  67.521    15.763  123.644   18.618  233.347 28.577  317.644 24.466  -84.29630      37.61956 
1 1 1 7   0   20 o 295.735 54.461  114.080   37.452  0.0000    0.0000  114.080   37.452  ?       ?       295.735 54.461  0.000000       54.46134 
1 1 1 7   0   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   0   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   0   23 o 347.615 23.640  149.085   19.722  138.640   29.109  157.947   26.814  329.960 37.188  354.890 31.626  -24.93042      48.81795 
1 1 1 7   0   24 o 64.526  20.300  5.0518    3.5269  5.0518    3.5269  0.0000    0.0000  64.526  20.300  ?       ?       0.000000       20.29959 
1 1 1 7   0   25 o 147.880 16.383  27.047    5.7510  27.930    6.8598  24.959    10.550  149.588 19.455  137.847 32.273  11.74118       37.68358 
1 1 1 7   0   26 o 188.049 29.977  45.842    13.153  0.0000    0.0000  45.842    13.153  ?       ?       188.049 29.977  0.000000       29.97685 
1 1 1 7   0   27 o 101.478 16.613  12.974    3.9294  12.349    4.6560  14.522    7.3253  98.067  20.334  105.017 28.270  -6.950577      34.82347 
1 1 1 7   0   28 o 233.419 17.263  67.704    9.6592  71.035    12.026  61.648    16.213  237.434 21.203  215.338 32.171  22.09650       38.53012 
1 1 1 7   0   29 o 246.378 23.442  77.773    13.776  77.773    13.776  0.0000    0.0000  246.378 23.442  ?       ?       0.000000       23.44209 
1 1 1 7   0   30 o 56.282  18.427  3.8582    2.8856  3.0949    3.2760  6.5008    6.0957  53.778  19.534  74.454  26.699  -20.67580      33.08208 
1 1 1 7   0   31 o 114.039 16.130  16.517    4.3170  17.551    5.0593  13.746    8.2789  116.730 18.575  99.690  31.063  17.03934       36.19294 
1 1 1 7   0   32 o 56.840  24.266  0.8154    5.8850  0.0000    0.0000  0.8154    5.8850  ?       ?       56.840  24.266  0.000000       24.26628 
1 1 1 7   1   0  o 643.756 30.476  508.331   47.231  0.0000    0.0000  508.331   47.231  ?       ?       643.756 30.476  0.000000       30.47593 
1 1 1 7   1   1  o 490.709 21.489  293.263   25.396  300.770   40.896  288.551   32.400  493.553 34.539  485.307 27.769  8.245575       44.31792 
1 1 1 7   1   2  o 398.576 18.031  193.133   17.305  204.739   28.061  186.010   21.983  408.249 28.653  390.182 23.445  18.06607       37.02228 
1 1 1 7   1   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   1   4  o 219.436 14.362  58.583    7.5668  58.583    7.5668  0.0000    0.0000  219.436 14.362  ?       ?       0.000000       14.36217 
1 1 1 7   1   5  o 261.987 12.518  83.290    7.8947  87.146    9.7993  76.157    13.327  267.667 15.227  249.006 22.408  18.66173       27.09182 
1 1 1 7   1   6  f 123.136 11.437  18.511    3.3612  19.723    4.7879  17.333    4.7198  126.485 16.040  118.277 17.018  8.208015       23.38560 
1 1 1 7   1   7  o 488.278 36.309  298.351   42.495  0.0000    0.0000  298.351   42.495  ?       ?       488.278 36.309  0.000000       36.30875 
1 1 1 7   1   8  o 420.811 22.074  216.943   22.348  225.964   31.584  207.899   31.624  426.549 30.879  408.505 32.330  18.04407       44.70723 
1 1 1 7   1   9  o 341.014 18.951  142.042   15.541  152.909   21.981  131.182   21.975  352.069 26.045  325.322 28.259  26.74661       38.43103 
1 1 1 7   1   10 o 143.845 27.022  26.177    9.0395  26.177    9.0395  0.0000    0.0000  143.845 27.022  ?       ?       0.000000       27.02181 
1 1 1 7   1   11 o 508.648 26.106  317.148   31.951  325.367   45.135  308.893   45.237  511.415 36.802  497.779 37.928  13.63651       52.84833 
1 1 1 7   1   12 o 478.345 24.705  279.490   28.434  270.951   40.145  288.086   40.279  467.944 35.807  482.919 34.781  -14.97498      49.91875 
1 1 1 7   1   13 o 692.845 49.814  600.044   82.768  0.0000    0.0000  600.044   82.768  ?       ?       692.845 49.814  0.000000       49.81450 
1 1 1 7   1   14 o 446.419 23.444  242.653   25.178  244.548   35.307  240.692   35.916  446.297 33.002  442.547 33.873  3.749756       47.29182 
1 1 1 7   1   15 o 494.238 25.463  297.660   30.280  285.021   42.224  311.043   43.449  481.179 36.622  502.935 36.022  -21.75610      51.36892 
1 1 1 7   1   16 o 449.931 23.966  246.683   25.939  255.389   35.839  237.107   37.589  455.991 32.774  438.540 35.815  17.45142       48.54712 
1 1 1 7   1   17 o 57.993  20.430  3.5680    3.5549  3.5680    3.5549  0.0000    0.0000  57.993  20.430  ?       ?       0.000000       20.43030 
1 1 1 7   1   18 o 126.926 14.784  19.771    4.4455  15.512    5.4079  28.649    7.8072  111.217 20.908  151.992 21.908  -40.77525      30.28376 
1 1 1 7   1   19 o 193.618 15.452  45.716    7.1628  29.964    8.9523  73.740    11.941  154.899 24.773  245.498 20.329  -90.59912      32.04646 
1 1 1 7   1   20 o 623.072 48.047  491.601   71.717  0.0000    0.0000  491.601   71.717  ?       ?       623.072 48.047  0.000000       48.04710 
1 1 1 7   1   21 o 626.825 27.452  483.232   41.443  0.0000    0.0000  483.232   41.443  ?       ?       626.825 27.452  0.000000       27.45213 
1 1 1 7   1   22 o 275.123 19.858  92.847    13.101  72.219    16.542  127.558   21.459  240.119 29.131  320.408 28.023  -80.28873      40.42141 
1 1 1 7   1   23 o 106.711 19.170  14.330    4.7572  14.330    4.7572  0.0000    0.0000  106.711 19.170  ?       ?       0.000000       19.17013 
1 1 1 7   1   24 o 79.265  25.841  7.5689    5.6777  7.5689    5.6777  0.0000    0.0000  79.265  25.841  ?       ?       0.000000       25.84085 
1 1 1 7   1   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   1   26 o 205.616 27.656  54.282    13.381  0.0000    0.0000  54.282    13.381  ?       ?       205.616 27.656  0.000000       27.65587 
1 1 1 7   1   27 o 217.067 18.150  58.638    9.4245  50.877    11.756  72.595    15.766  199.419 24.964  237.043 28.095  -37.62445      37.58340 
1 1 1 7   1   28 o 214.692 21.354  58.369    10.922  57.143    13.031  61.264    20.022  209.948 26.283  207.724 41.379  2.224289       49.02043 
1 1 1 7   1   29 o 110.626 18.324  15.657    4.7228  15.657    4.7228  0.0000    0.0000  110.626 18.324  ?       ?       0.000000       18.32397 
1 1 1 7   1   30 o 129.320 16.070  21.105    4.9093  26.175    6.0078  10.914    8.5168  143.596 17.704  91.578  31.665  52.01797       36.27829 
1 1 1 7   1   31 f 121.240 27.981  20.334    8.0238  0.0000    0.0000  20.334    8.0238  ?       ?       121.240 27.981  0.000000       27.98081 
1 1 1 7   2   0  o 321.387 12.133  125.145   9.3974  118.084   12.205  135.427   14.727  311.704 16.275  333.576 18.358  -21.87186      24.53349 
1 1 1 7   2   1  o 229.227 10.378  63.666    5.7282  68.416    10.794  61.804    6.7585  236.635 19.054  225.653 12.454  10.98152       22.76330 
1 1 1 7   2   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   2   3  o 580.031 39.763  419.113   55.344  419.113   55.344  0.0000    0.0000  580.031 39.763  ?       ?       0.000000       39.76259 
1 1 1 7   2   4  o 457.133 18.203  254.224   20.049  251.546   24.074  260.289   36.222  453.897 22.035  458.578 32.937  -4.681244      39.62754 
1 1 1 7   2   5  o 201.162 12.950  49.218    6.2560  49.017    8.7383  49.430    8.9606  199.999 18.300  200.780 18.701  -0.7815094     26.16503 
1 1 1 7   2   6  o 203.987 19.094  51.091    9.2941  0.0000    0.0000  51.091    9.2941  ?       ?       203.987 19.094  0.000000       19.09419 
1 1 1 7   2   7  o 517.526 26.229  329.606   32.665  341.137   46.092  317.971   46.299  521.753 36.828  502.825 38.431  18.92798       53.22807 
1 1 1 7   2   8  o 201.312 13.440  49.358    6.4946  52.332    9.1381  46.323    9.2321  206.515 18.525  193.923 20.006  12.59184       27.26560 
1 1 1 7   2   9  o 389.239 29.723  187.720   27.720  187.720   27.720  0.0000    0.0000  389.239 29.723  ?       ?       0.000000       29.72269 
1 1 1 7   2   10 o 656.253 37.971  536.756   59.903  534.269   73.171  541.809   104.313 649.359 46.992  637.216 68.901  12.14233       83.40025 
1 1 1 7   2   11 o 367.937 19.984  164.973   17.685  165.230   24.975  164.714   25.044  366.464 28.452  365.857 28.581  0.6069946      40.32845 
1 1 1 7   2   12 o 493.122 25.135  296.770   29.825  287.649   42.134  305.928   42.222  482.575 36.434  498.079 35.342  -15.50436      50.75955 
1 1 1 7   2   13 o 761.480 54.247  726.632   99.075  0.0000    0.0000  726.632   99.075  ?       ?       761.480 54.247  0.000000       54.24714 
1 1 1 7   2   14 o 672.174 33.570  553.210   54.304  556.603   76.362  549.739   77.241  669.531 47.551  665.022 48.442  4.508545       67.88032 
1 1 1 7   2   15 o 186.299 14.152  42.229    6.3175  41.998    8.3966  42.530    9.5904  185.190 19.052  185.969 21.772  -0.7789001     28.93117 
1 1 1 7   2   16 o 206.689 19.934  52.298    9.8238  52.298    9.8238  0.0000    0.0000  206.689 19.934  ?       ?       0.000000       19.93417 
1 1 1 7   2   17 o 179.548 14.526  39.284    6.2430  38.294    7.8878  40.943    10.214  176.691 18.778  181.927 23.827  -5.236359      30.33776 
1 1 1 7   2   18 o 69.806  15.059  6.1300    2.4633  7.2473    2.8902  3.1632    4.7096  75.889  16.264  60.911  23.168  14.97808       28.30624 
1 1 1 7   2   19 f 239.689 27.056  71.103    15.383  0.0000    0.0000  71.103    15.383  ?       ?       239.689 27.056  0.000000       27.05610 
1 1 1 7   2   20 o 381.868 23.194  178.613   21.282  114.976   27.662  270.918   33.315  301.707 38.880  468.640 29.597  -166.9325      48.86330 
1 1 1 7   2   21 o 248.183 20.822  75.677    12.361  65.309    14.735  100.306   22.711  228.958 27.188  282.312 34.006  -53.35417      43.53808 
1 1 1 7   2   22 o 224.818 26.846  63.215    14.283  63.215    14.283  0.0000    0.0000  224.818 26.846  ?       ?       0.000000       26.84608 
1 1 1 7   2   23 o 217.047 18.642  58.029    9.6738  45.697    11.437  89.031    18.134  190.651 25.486  266.025 28.688  -75.37375      38.37387 
1 1 1 7   2   24 o 258.182 22.446  82.951    13.852  74.220    16.468  104.066   25.611  241.781 28.777  281.782 38.666  -40.00061      48.19899 
1 1 1 7   2   25 o 101.531 28.136  13.422    7.1348  0.0000    0.0000  13.422    7.1348  ?       ?       101.531 28.136  0.000000       28.13593 
1 1 1 7   2   26 o 153.353 15.500  29.129    5.6601  27.990    6.9081  31.456    9.8725  149.148 19.664  155.595 27.275  -6.446671      33.62455 
1 1 1 7   2   27 o 89.650  20.963  10.427    4.4557  -0.7196   6.8846  18.461    5.8450  58.856  25.686  119.994 20.938  -61.13741      33.13811 
1 1 1 7   2   28 o 60.278  24.461  2.3145    5.5550  2.3145    5.5550  0.0000    0.0000  60.278  24.461  ?       ?       0.000000       24.46074 
1 1 1 7   2   29 o 117.495 20.078  17.846    5.4908  17.846    5.4908  0.0000    0.0000  117.495 20.078  ?       ?       0.000000       20.07770 
1 1 1 7   2   30 o 163.275 23.042  34.911    8.8307  0.0000    0.0000  34.911    8.8307  ?       ?       163.275 23.042  0.000000       23.04222 
1 1 1 7   2   31 o 103.647 24.694  14.608    6.0909  0.0000    0.0000  14.608    6.0909  ?       ?       103.647 24.694  0.000000       24.69428 
1 1 1 7   3   0  o 372.139 14.985  168.059   13.436  165.923   18.760  170.307   19.251  368.795 21.159  373.600 21.433  -4.804871      30.11803 
1 1 1 7   3   1  o 255.198 12.580  79.016    7.7270  76.744    9.4653  83.555    13.379  251.135 15.690  261.226 21.401  -10.09027      26.53638 
1 1 1 7   3   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   3   3  o 296.844 12.321  106.857   8.8108  106.372   12.274  107.372   12.655  295.515 17.279  296.834 17.740  -1.319092      24.76497 
1 1 1 7   3   4  o 294.900 14.302  105.669   10.152  109.594   16.483  103.269   12.886  298.817 23.026  290.893 18.443  7.924591       29.50183 
1 1 1 7   3   5  o 168.286 17.386  34.785    6.9621  0.0000    0.0000  34.785    6.9621  ?       ?       168.286 17.386  0.000000       17.38610 
1 1 1 7   3   6  o 563.871 32.889  395.246   44.579  412.217   77.053  386.708   54.654  559.510 57.878  553.204 41.218  6.305603       71.05465 
1 1 1 7   3   7  o 456.670 23.511  255.941   25.834  267.383   36.314  244.216   36.758  463.311 32.675  441.796 34.742  21.51511       47.69374 
1 1 1 7   3   8  o 212.214 16.047  55.005    8.1604  53.685    14.211  55.655    9.9675  206.851 29.275  212.862 19.616  -6.011108      35.23933 
1 1 1 7   3   9  o 297.496 23.698  108.770   16.880  108.770   16.880  0.0000    0.0000  297.496 23.698  ?       ?       0.000000       23.69786 
1 1 1 7   3   10 o 400.885 24.941  196.861   24.019  175.248   41.920  207.424   29.307  370.874 47.939  410.290 29.790  -39.41611      56.44096 
1 1 1 7   3   11 o 905.129 44.379  1019.04   96.680  1017.31   136.584 1020.78   136.869 890.410 63.964  891.913 63.988  -1.502991      90.47547 
1 1 1 7   3   12 o 790.758 56.690  787.243   107.508 0.0000    0.0000  787.243   107.508 ?       ?       790.758 56.690  0.000000       56.69014 
1 1 1 7   3   13 o 583.759 28.631  415.930   40.227  410.552   56.659  421.397   57.122  576.661 40.964  584.331 40.747  -7.670227      57.77887 
1 1 1 7   3   14 o 524.089 31.236  336.184   39.343  335.331   66.732  336.638   48.709  516.357 54.345  522.482 38.895  -6.124451      66.82908 
1 1 1 7   3   15 o 161.895 24.278  32.552    9.1968  32.552    9.1968  0.0000    0.0000  161.895 24.278  ?       ?       0.000000       24.27756 
1 1 1 7   3   16 o 124.953 21.750  19.507    6.3231  0.0000    0.0000  19.507    6.3231  ?       ?       124.953 21.750  0.000000       21.75016 
1 1 1 7   3   17 o 286.880 34.750  102.543   23.578  102.543   23.578  0.0000    0.0000  286.880 34.750  ?       ?       0.000000       34.75035 
1 1 1 7   3   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   3   19 o 248.894 28.145  76.838    16.615  85.267    19.999  58.055    29.854  261.274 32.399  209.239 57.386  52.03471       65.90017 
1 1 1 7   3   20 o 106.536 36.671  13.011    11.418  0.0000    0.0000  13.011    11.418  ?       ?       106.536 36.671  0.000000       36.67142 
1 1 1 7   3   21 o 452.333 47.752  265.461   51.361  265.461   51.361  0.0000    0.0000  452.333 47.752  ?       ?       0.000000       47.75232 
1 1 1 7   3   22 o 488.972 41.109  307.564   48.080  338.737   64.018  267.229   72.820  502.906 53.550  429.076 72.903  73.83008       90.45651 
1 1 1 7   3   23 f 132.134 20.732  21.950    6.3962  2.8611    7.9020  58.223    10.893  71.637  29.136  216.593 21.098  -144.9560      35.97235 
1 1 1 7   3   24 o 514.601 40.344  348.896   49.722  0.0000    0.0000  348.896   49.722  ?       ?       514.601 40.344  0.000000       40.34420 
1 1 1 7   3   25 o 241.586 20.846  72.872    12.040  60.424    14.092  106.519   23.168  217.141 27.496  285.039 34.359  -67.89819      44.00675 
1 1 1 7   3   26 o 193.443 15.560  46.265    7.2056  38.580    9.4678  56.843    11.108  174.015 23.107  212.195 22.002  -38.18062      31.90645 
1 1 1 7   3   27 o 214.377 26.858  59.748    13.596  59.748    13.596  0.0000    0.0000  214.377 26.858  ?       ?       0.000000       26.85832 
1 1 1 7   3   28 o 128.114 13.310  20.389    4.0568  17.675    5.2599  24.374    6.3734  117.374 19.227  138.078 19.675  -20.70381      27.50983 
1 1 1 7   3   29 o 44.576  18.018  1.2131    3.0008  0.0000    0.0000  1.2131    3.0008  ?       ?       44.576  18.018  0.000000       18.01822 
1 1 1 7   3   30 o 209.024 33.701  61.906    16.428  0.0000    0.0000  61.906    16.428  ?       ?       209.024 33.701  0.000000       33.70091 
1 1 1 7   4   0  o 489.167 19.465  291.257   22.942  304.574   40.699  285.054   27.776  496.035 34.195  482.908 23.899  13.12717       41.71823 
1 1 1 7   4   1  o 374.204 20.321  170.823   18.289  170.823   18.289  0.0000    0.0000  374.204 20.321  ?       ?       0.000000       20.32072 
1 1 1 7   4   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   3  o 549.640 20.847  368.570   27.613  351.500   48.719  376.648   33.516  530.123 38.325  554.328 25.110  -24.20447      45.81813 
1 1 1 7   4   4  o 100.427 10.010  12.324    2.3947  0.0000    0.0000  12.324    2.3947  ?       ?       100.427 10.010  0.000000       10.01023 
1 1 1 7   4   5  o 768.205 38.357  739.880   70.914  760.309   99.574  718.854   101.016 764.769 54.283  740.953 56.906  23.81610       78.64448 
1 1 1 7   4   6  o 208.572 13.402  52.969    6.7129  56.581    8.9928  48.423    10.088  214.968 17.478  198.006 21.446  16.96207       27.66629 
1 1 1 7   4   7  o 516.657 25.609  328.107   31.843  318.642   44.314  338.212   45.788  504.436 36.638  519.719 36.729  -15.28320      51.87828 
1 1 1 7   4   8  o 288.717 22.523  102.330   15.575  102.330   15.575  0.0000    0.0000  288.717 22.523  ?       ?       0.000000       22.52291 
1 1 1 7   4   9  o 371.223 20.344  168.106   18.163  175.285   24.985  160.060   26.451  377.459 27.608  359.779 30.747  17.67987       41.32317 
1 1 1 7   4   10 o 209.833 13.661  53.521    6.8828  54.340    9.1367  52.447    10.466  210.888 18.121  206.674 21.279  4.214249       27.94910 
1 1 1 7   4   11 o 268.581 24.114  88.390    15.470  0.0000    0.0000  88.390    15.470  ?       ?       268.581 24.114  0.000000       24.11401 
1 1 1 7   4   12 o 266.904 35.199  88.585    22.129  0.0000    0.0000  88.585    22.129  ?       ?       266.904 35.199  0.000000       35.19855 
1 1 1 7   4   13 o 327.606 39.710  133.529   30.767  0.0000    0.0000  133.529   30.767  ?       ?       327.606 39.710  0.000000       39.71008 
1 1 1 7   4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   4   25 o 323.487 40.002  141.673   30.575  0.0000    0.0000  141.673   30.575  ?       ?       323.487 40.002  0.000000       40.00182 
1 1 1 7   4   26 o 145.395 24.920  27.455    8.4329  27.455    8.4329  0.0000    0.0000  145.395 24.920  ?       ?       0.000000       24.92024 
1 1 1 7   4   27 o 105.962 24.673  14.884    6.1936  0.0000    0.0000  14.884    6.1936  ?       ?       105.962 24.673  0.000000       24.67344 
1 1 1 7   4   28 o 124.164 24.843  20.504    7.1867  20.504    7.1867  0.0000    0.0000  124.164 24.843  ?       ?       0.000000       24.84290 
1 1 1 7   4   29 o 143.756 27.005  27.987    9.0283  0.0000    0.0000  27.987    9.0283  ?       ?       143.756 27.005  0.000000       27.00468 
1 1 1 7   4   30 o 43.395  16.579  1.7094    2.4188  0.0000    0.0000  1.7094    2.4188  ?       ?       43.395  16.579  0.000000       16.57943 
1 1 1 7   5   0  o 488.148 26.374  292.459   30.967  292.459   30.967  0.0000    0.0000  488.148 26.374  ?       ?       0.000000       26.37428 
1 1 1 7   5   1  o 216.934 10.628  57.078    5.5491  64.464    9.9546  53.748    6.6840  229.603 18.105  210.213 13.238  19.39064       22.42798 
1 1 1 7   5   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   3  o 150.676 14.600  27.801    5.2447  0.0000    0.0000  27.801    5.2447  ?       ?       150.676 14.600  0.000000       14.60041 
1 1 1 7   5   4  o 338.958 16.044  139.887   13.092  140.556   20.481  139.424   17.024  337.638 25.310  337.368 21.005  0.2701416      32.89070 
1 1 1 7   5   5  o 457.698 23.077  256.932   25.417  242.009   34.865  273.859   37.133  440.540 33.021  468.771 33.023  -28.23096      46.70005 
1 1 1 7   5   6  o 365.331 19.475  163.035   17.115  159.324   23.019  167.623   25.592  359.267 26.731  367.831 29.054  -8.563812      39.48066 
1 1 1 7   5   7  o 360.025 26.740  159.733   23.076  159.733   23.076  0.0000    0.0000  360.025 26.740  ?       ?       0.000000       26.74018 
1 1 1 7   5   8  o 432.542 23.109  228.717   24.044  232.605   32.484  224.006   35.759  433.992 31.212  424.554 35.204  9.437927       47.04781 
1 1 1 7   5   9  o 521.247 29.945  333.505   37.524  333.240   45.776  334.047   65.516  518.868 36.781  512.449 53.756  6.418762       65.13458 
1 1 1 7   5   10 o 615.832 45.482  472.078   67.143  0.0000    0.0000  472.078   67.143  ?       ?       615.832 45.482  0.000000       45.48167 
1 1 1 7   5   11 o 116.541 24.544  17.119    6.6870  0.0000    0.0000  17.119    6.6870  ?       ?       116.541 24.544  0.000000       24.54376 
1 1 1 7   5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   5   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   0  o 422.513 18.248  217.546   18.570  219.219   33.138  216.781   22.421  419.711 32.968  420.831 22.146  -1.119202      39.71523 
1 1 1 7   6   1  o 225.556 12.145  61.809    6.5892  58.798    11.159  63.421    8.1646  218.477 21.431  228.122 14.906  -9.645218      26.10561 
1 1 1 7   6   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   4  o 199.762 11.735  48.502    5.6347  48.827    6.7965  47.787    10.077  200.123 14.159  196.683 21.576  3.439941       25.80684 
1 1 1 7   6   5  o 417.673 23.046  213.877   23.149  203.423   31.582  226.016   34.030  404.181 32.643  425.878 33.364  -21.69699      46.67697 
1 1 1 7   6   6  f 432.556 32.365  232.098   33.553  232.098   33.553  0.0000    0.0000  432.556 32.365  ?       ?       0.000000       32.36465 
1 1 1 7   6   7  o 356.204 20.214  154.789   17.312  150.630   23.187  160.027   26.023  349.761 27.685  359.906 30.229  -10.14484      40.99060 
1 1 1 7   6   8  o 559.932 29.142  384.321   39.259  393.864   53.419  373.115   57.891  563.297 39.531  546.281 44.274  17.01587       59.35435 
1 1 1 7   6   9  f 407.233 34.918  204.685   33.999  0.0000    0.0000  204.685   33.999  ?       ?       407.233 34.918  0.000000       34.91838 
1 1 1 7   6   10 o 721.404 42.814  643.051   74.231  654.173   88.214  616.072   137.395 724.280 50.771  683.596 85.088  40.68408       99.08415 
1 1 1 7   6   11 o 582.784 44.820  420.925   62.577  442.275   84.977  395.630   92.495  591.382 60.364  554.380 70.716  37.00201       92.97630 
1 1 1 7   6   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   0  o 723.139 31.873  648.487   55.508  654.190   70.474  639.169   90.090  720.342 40.689  701.186 53.625  19.15613       67.31466 
1 1 1 7   7   1  o 546.991 24.792  367.567   32.655  370.215   52.178  365.862   41.868  541.400 40.207  542.544 32.108  -1.144043      51.45403 
1 1 1 7   7   2  o 349.945 28.840  151.907   24.149  0.0000    0.0000  151.907   24.149  ?       ?       349.945 28.840  0.000000       28.84001 
1 1 1 7   7   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   4  o 408.384 19.974  203.636   19.634  208.781   24.425  194.241   33.005  412.309 24.651  394.196 35.046  18.11282       42.84702 
1 1 1 7   7   5  o 261.544 23.629  84.169    14.759  84.169    14.759  0.0000    0.0000  261.544 23.629  ?       ?       0.000000       23.62923 
1 1 1 7   7   6  o 581.636 30.963  416.307   43.323  417.588   60.197  414.930   62.396  577.234 43.517  574.480 45.357  2.754272       62.85632 
1 1 1 7   7   7  o 702.687 41.329  612.889   69.803  602.821   86.264  631.982   118.800 691.351 52.066  694.907 71.847  -3.555908      88.72936 
1 1 1 7   7   8  o 470.291 39.344  273.886   44.262  0.0000    0.0000  273.886   44.262  ?       ?       470.291 39.344  0.000000       39.34420 
1 1 1 7   7   9  o 393.203 22.212  188.229   20.999  178.951   28.930  198.562   30.530  381.661 31.683  402.159 31.701  -20.49716      44.81878 
1 1 1 7   7   10 o 463.826 24.420  262.026   27.249  260.168   37.722  264.052   39.405  460.215 34.195  463.348 35.496  -3.132935      49.28793 
1 1 1 7   7   11 o 445.083 47.062  247.463   49.805  247.463   49.805  0.0000    0.0000  445.083 47.062  ?       ?       0.000000       47.06182 
1 1 1 7   7   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   7   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   0  o 202.464 15.291  50.052    7.4187  56.171    10.771  44.529    10.233  213.499 21.176  189.510 22.825  23.98837       31.13500 
1 1 1 7   8   1  o 128.514 18.856  20.526    5.6763  0.0000    0.0000  20.526    5.6763  ?       ?       128.514 18.856  0.000000       18.85575 
1 1 1 7   8   2  o 275.324 14.349  92.192    9.5048  101.861   13.626  83.028    13.265  288.528 19.679  260.036 21.316  28.49258       29.01156 
1 1 1 7   8   3  o 290.266 18.360  102.836   12.800  108.738   18.355  97.249    17.859  296.947 25.861  280.504 26.694  16.44351       37.16636 
1 1 1 7   8   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   5  o 402.498 22.729  197.810   21.997  207.341   31.170  188.354   31.046  409.939 31.742  390.184 33.275  19.75540       45.98669 
1 1 1 7   8   6  o 162.649 13.953  32.253    5.4261  31.433    8.1617  32.903    7.2638  159.401 21.777  163.651 18.722  -4.250244      28.71832 
1 1 1 7   8   7  o 828.351 58.030  865.428   115.316 0.0000    0.0000  865.428   115.316 ?       ?       828.351 58.030  0.000000       58.02967 
1 1 1 7   8   8  o 685.377 35.064  576.010   57.827  591.681   81.975  560.487   81.586  689.370 49.586  670.363 50.789  19.00684       70.98084 
1 1 1 7   8   9  o 528.727 28.772  341.354   36.589  337.753   51.947  344.898   51.544  522.718 41.504  528.482 40.712  -5.763977      58.13831 
1 1 1 7   8   10 o 90.330  16.245  10.178    3.4124  8.6384    3.8567  15.731    7.3226  82.769  19.604  111.501 27.401  -28.73163      33.69197 
1 1 1 7   8   11 f 429.083 46.987  230.758   47.880  230.758   47.880  0.0000    0.0000  429.083 46.987  ?       ?       0.000000       46.98741 
1 1 1 7   8   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   8   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   0  o 424.658 35.175  225.193   35.739  0.0000    0.0000  225.193   35.739  ?       ?       424.658 35.175  0.000000       35.17451 
1 1 1 7   9   1  o 337.494 17.961  138.815   14.582  154.742   19.649  119.292   21.754  355.330 23.029  310.228 29.397  45.10190       37.34292 
1 1 1 7   9   2  o 189.092 14.425  43.584    6.5353  43.982    10.464  43.330    8.3682  188.465 23.507  187.917 18.693  0.5478668      30.03322 
1 1 1 7   9   3  o 424.652 34.607  223.472   35.172  223.472   35.172  0.0000    0.0000  424.652 34.607  ?       ?       0.000000       34.60714 
1 1 1 7   9   4  o 421.137 23.174  216.429   23.471  212.671   27.956  225.403   43.202  416.428 27.969  424.450 42.741  -8.022430      51.07936 
1 1 1 7   9   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   6  o 751.605 42.030  697.761   75.962  775.742   139.174 664.672   90.657  773.827 75.454  729.217 51.833  44.60980       91.54179 
1 1 1 7   9   7  o 489.231 36.519  294.576   42.822  0.0000    0.0000  294.576   42.822  ?       ?       489.231 36.519  0.000000       36.51913 
1 1 1 7   9   8  o 370.527 20.667  166.982   18.414  164.188   27.248  169.331   24.982  365.651 31.163  371.970 28.025  -6.318695      41.91080 
1 1 1 7   9   9  o 409.725 21.560  204.264   21.251  196.868   31.369  210.538   28.891  400.133 32.759  414.668 29.043  -14.53564      43.77930 
1 1 1 7   9   10 o 387.246 31.490  184.417   29.186  184.417   29.186  0.0000    0.0000  387.246 31.490  ?       ?       0.000000       31.49022 
1 1 1 7   9   11 o 513.877 28.483  323.303   35.199  266.548   51.116  374.483   48.541  460.894 46.577  550.700 36.720  -89.80569      59.31088 
1 1 1 7   9   12 o 387.110 30.993  184.637   28.723  164.268   43.247  200.715   38.422  358.609 51.421  401.030 40.227  -42.42160      65.28702 
1 1 1 7   9   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   9   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  0  o 527.682 23.355  340.129   29.680  365.932   38.637  302.986   46.357  545.503 29.447  492.628 39.303  52.87454       49.11099 
1 1 1 7   10  1  o 365.358 19.033  162.535   16.730  175.872   22.413  145.753   25.142  379.019 24.627  343.514 30.638  35.50510       39.30846 
1 1 1 7   10  2  o 428.053 29.973  225.193   30.779  225.193   30.779  0.0000    0.0000  428.053 29.973  ?       ?       0.000000       29.97341 
1 1 1 7   10  3  o 236.552 22.108  68.564    12.480  68.564    12.480  0.0000    0.0000  236.552 22.108  ?       ?       0.000000       22.10826 
1 1 1 7   10  4  o 570.546 28.512  397.707   39.148  412.407   56.579  384.206   54.224  577.438 40.849  557.340 40.577  20.09760       57.57714 
1 1 1 7   10  5  o 976.575 46.373  1180.61   109.022 1210.31   155.750 1152.09   152.656 976.179 66.484  952.064 66.840  24.11517       94.27477 
1 1 1 7   10  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  7  o 377.532 21.300  173.432   19.335  163.373   28.960  181.521   25.972  364.259 33.300  385.149 28.125  -20.88998      43.58779 
1 1 1 7   10  8  o 499.989 26.128  304.969   31.430  280.228   46.475  325.820   42.666  475.572 40.875  514.872 34.524  -39.30011      53.50349 
1 1 1 7   10  9  f 356.978 40.119  158.831   33.978  158.831   33.978  0.0000    0.0000  356.978 40.119  ?       ?       0.000000       40.11859 
1 1 1 7   10  10 o 476.296 25.775  277.193   29.528  242.301   44.212  305.291   39.675  440.714 42.063  497.995 33.189  -57.28152      53.57959 
1 1 1 7   10  11 o 114.290 12.223  15.983    3.3203  9.1466    6.1392  18.809    3.9475  86.635  26.709  123.942 13.405  -37.30656      29.88431 
1 1 1 7   10  12 o 517.797 37.255  332.760   46.261  0.0000    0.0000  332.760   46.261  ?       ?       517.797 37.255  0.000000       37.25498 
1 1 1 7   10  13 o 286.622 45.406  105.213   30.374  105.213   30.374  0.0000    0.0000  286.622 45.406  ?       ?       0.000000       45.40620 
1 1 1 7   10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   10  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  0  o 235.831 12.159  67.453    6.8996  78.929    9.1625  52.424    10.486  254.870 14.957  206.657 21.323  48.21274       26.04521 
1 1 1 7   11  1  o 947.895 40.884  1110.02   93.342  1125.97   120.044 1085.63   148.442 947.597 52.681  919.672 67.323  27.92462       85.48470 
1 1 1 7   11  2  o 474.203 28.805  275.104   32.821  275.104   32.821  0.0000    0.0000  474.203 28.805  ?       ?       0.000000       28.80485 
1 1 1 7   11  3  f 528.170 22.065  339.131   28.073  329.055   41.159  347.896   38.389  517.971 33.087  533.402 29.931  -15.43115      44.61588 
1 1 1 7   11  4  o 477.301 19.580  276.577   22.515  284.922   27.552  259.802   39.063  483.833 23.659  459.555 35.484  24.27829       42.64754 
1 1 1 7   11  5  o 509.266 37.712  319.423   46.038  0.0000    0.0000  319.423   46.038  ?       ?       509.266 37.712  0.000000       37.71201 
1 1 1 7   11  6  o 592.610 28.935  428.862   41.272  450.348   60.650  410.331   56.325  603.571 41.882  576.374 40.740  27.19690       58.42821 
1 1 1 7   11  7  o 392.987 48.594  194.367   45.123  0.0000    0.0000  194.367   45.123  ?       ?       392.987 48.594  0.000000       48.59396 
1 1 1 7   11  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  9  o 695.163 34.106  594.465   57.065  572.810   83.759  613.224   77.958  674.160 51.860  700.594 46.351  -26.43427      69.55534 
1 1 1 7   11  10 o 295.181 18.200  106.116   12.907  89.771    20.637  116.616   16.541  268.656 32.476  308.832 22.336  -40.17618      39.41610 
1 1 1 7   11  11 o 660.366 47.198  548.877   74.750  0.0000    0.0000  548.877   74.750  ?       ?       660.366 47.198  0.000000       47.19757 
1 1 1 7   11  12 o 165.606 14.017  33.465    5.5515  31.580    10.660  34.167    6.5029  158.101 28.997  167.029 16.335  -8.928223      33.28177 
1 1 1 7   11  13 o 706.852 49.583  638.729   84.077  764.744   127.879 542.779   111.585 752.268 71.261  629.622 74.873  122.6454       103.3643 
1 1 1 7   11  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  15 f 390.255 44.926  197.789   41.557  0.0000    0.0000  197.789   41.557  ?       ?       390.255 44.926  0.000000       44.92630 
1 1 1 7   11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   11  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  0  o 927.438 37.531  1056.74   83.861  1087.62   119.340 1026.62   117.869 932.777 53.215  905.607 54.159  27.17010       75.92777 
1 1 1 7   12  1  o 1012.06 57.735  1284.97   140.482 1284.97   140.482 0.0000    0.0000  1012.06 57.735  ?       ?       0.000000       57.73505 
1 1 1 7   12  2  o 395.572 17.639  189.883   16.803  203.124   20.910  165.746   28.232  408.684 21.266  367.180 32.173  41.50458       38.56636 
1 1 1 7   12  3  o 335.588 21.893  137.203   17.641  136.414   26.537  137.828   23.614  332.583 33.506  335.114 29.487  -2.530487      44.63353 
1 1 1 7   12  4  o 641.036 47.456  510.825   72.923  0.0000    0.0000  510.825   72.923  ?       ?       641.036 47.456  0.000000       47.45612 
1 1 1 7   12  5  o 303.311 18.969  111.952   13.821  101.225   21.246  119.820   18.197  286.305 31.244  313.057 24.266  -26.75220      39.56052 
1 1 1 7   12  6  f 514.756 27.203  323.739   33.686  322.015   50.051  325.166   45.547  509.520 41.035  513.299 37.003  -3.778870      55.25446 
1 1 1 7   12  7  o 561.834 44.437  393.669   59.785  393.669   59.785  0.0000    0.0000  561.834 44.437  ?       ?       0.000000       44.43744 
1 1 1 7   12  8  o 616.024 32.472  466.494   48.123  454.809   71.062  476.392   65.402  601.200 49.395  617.887 44.134  -16.68713      66.23902 
1 1 1 7   12  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  10 o 440.919 32.321  240.194   34.166  0.0000    0.0000  240.194   34.166  ?       ?       440.919 32.321  0.000000       32.32124 
1 1 1 7   12  11 o 291.614 18.945  103.806   13.266  99.930    21.670  106.129   16.777  283.105 32.282  293.931 23.847  -10.82498      40.13458 
1 1 1 7   12  12 o 661.156 34.337  543.316   54.620  564.047   81.128  526.127   73.871  662.306 51.133  641.862 48.019  20.44342       70.14583 
1 1 1 7   12  13 o 565.997 36.020  401.946   48.964  390.202   62.048  421.329   79.715  550.303 47.158  561.645 59.703  -11.34186      76.08052 
1 1 1 7   12  14 o 265.034 62.862  98.861    39.610  98.861    39.610  0.0000    0.0000  265.034 62.862  ?       ?       0.000000       62.86198 
1 1 1 7   12  15 o 303.605 25.739  114.841   18.688  99.966    26.316  129.977   26.545  276.808 40.583  319.079 35.034  -42.27048      53.61311 
1 1 1 7   12  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   12  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  0  o 458.914 29.621  257.609   32.643  257.609   32.643  0.0000    0.0000  458.914 29.621  ?       ?       0.000000       29.62119 
1 1 1 7   13  1  o 614.702 33.868  463.061   50.068  468.188   72.511  458.389   69.216  612.993 49.415  607.187 47.598  5.805664       68.61078 
1 1 1 7   13  2  o 513.716 27.520  322.127   34.006  308.160   49.771  334.357   46.573  498.844 41.708  521.039 37.270  -22.19553      55.93395 
1 1 1 7   13  3  o 599.855 42.613  445.681   61.310  0.0000    0.0000  445.681   61.310  ?       ?       599.855 42.613  0.000000       42.61316 
1 1 1 7   13  4  o 540.324 29.082  357.151   37.797  352.812   55.643  360.869   51.501  532.640 43.654  540.054 39.780  -7.413879      59.05994 
1 1 1 7   13  5  f 866.389 43.895  931.929   91.515  892.010   131.905 968.976   127.073 833.149 66.120  872.636 60.695  -39.48773      89.75401 
1 1 1 7   13  6  o 282.221 29.835  98.419    20.021  98.419    20.021  0.0000    0.0000  282.221 29.835  ?       ?       0.000000       29.83527 
1 1 1 7   13  7  o 484.135 31.994  288.581   37.186  270.717   47.896  315.689   59.000  465.125 43.145  499.866 49.541  -34.74170      65.69484 
1 1 1 7   13  8  o 495.714 27.977  301.413   33.346  267.968   49.910  328.382   44.817  461.304 45.402  514.756 36.296  -53.45181      58.12716 
1 1 1 7   13  9  o 630.537 45.274  500.199   68.460  0.0000    0.0000  500.199   68.460  ?       ?       630.537 45.274  0.000000       45.27393 
1 1 1 7   13  10 o 114.978 20.497  16.569    5.4809  16.627    7.2110  16.491    8.4344  114.286 26.630  113.805 30.201  0.4813385      40.26522 
1 1 1 7   13  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  12 o 549.702 28.798  374.387   38.085  374.078   57.375  374.630   50.922  540.094 44.393  544.105 39.024  -4.010864      59.10715 
1 1 1 7   13  13 o 377.101 34.788  179.956   31.315  179.956   31.315  0.0000    0.0000  377.101 34.788  ?       ?       0.000000       34.78828 
1 1 1 7   13  14 o 191.721 15.756  45.096    7.2283  38.366    12.454  48.514    8.8763  172.692 31.012  198.257 18.768  -25.56465      36.24909 
1 1 1 7   13  15 o 280.513 22.798  97.885    15.307  0.0000    0.0000  97.885    15.307  ?       ?       280.513 22.798  0.000000       22.79834 
1 1 1 7   13  16 o 176.998 17.989  38.865    7.5803  0.0000    0.0000  38.865    7.5803  ?       ?       176.998 17.989  0.000000       17.98888 
1 1 1 7   13  17 o 255.572 30.295  84.331    18.329  62.883    38.059  90.808    20.915  198.314 66.978  263.389 33.659  -65.07561      74.96011 
1 1 1 7   13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   13  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  0  o 866.039 39.832  923.705   83.059  916.594   107.354 934.309   131.099 856.667 52.154  857.931 63.750  -1.263977      82.36592 
1 1 1 7   14  1  o 739.933 37.185  673.487   66.214  718.010   95.599  632.435   91.798  757.091 52.630  709.661 53.985  47.42914       75.39448 
1 1 1 7   14  2  o 226.576 23.893  63.095    12.873  0.0000    0.0000  63.095    12.873  ?       ?       226.576 23.893  0.000000       23.89276 
1 1 1 7   14  3  o 82.899  21.347  8.6618    4.2979  5.9734    7.1134  10.208    5.3937  78.242  28.728  90.085  24.262  -11.84315      37.60233 
1 1 1 7   14  4  o 606.042 31.715  450.926   46.241  433.066   67.517  466.704   63.461  587.567 48.015  612.247 43.211  -24.68005      64.59603 
1 1 1 7   14  5  o 784.227 44.776  767.209   84.422  692.549   104.231 909.599   143.944 736.166 59.143  833.287 72.265  -97.12109      93.38212 
1 1 1 7   14  6  o 500.006 39.420  311.133   47.200  311.133   47.200  0.0000    0.0000  500.006 39.420  ?       ?       0.000000       39.41962 
1 1 1 7   14  7  o 538.487 29.353  356.323   38.016  343.428   56.405  367.057   51.461  522.374 45.169  542.708 39.548  -20.33398      60.03519 
1 1 1 7   14  8  o 934.702 55.588  1120.94   124.873 1098.28   228.325 1130.62   149.157 850.588 114.059 926.355 67.150  -75.76654      132.3578 
1 1 1 7   14  9  o 491.790 36.869  302.202   43.456  0.0000    0.0000  302.202   43.456  ?       ?       491.790 36.869  0.000000       36.86879 
1 1 1 7   14  10 o 266.473 21.514  87.277    13.723  81.574    38.385  88.112    14.694  242.873 64.418  267.419 22.982  -24.54581      68.39463 
1 1 1 7   14  11 o 261.070 18.581  83.539    11.635  84.767    19.017  82.804    14.709  259.594 30.952  258.664 23.821  0.9302979      39.05724 
1 1 1 7   14  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  14 o 550.826 33.015  386.683   43.703  465.355   90.490  362.751   49.909  559.408 68.425  527.540 39.474  31.86792       78.99477 
1 1 1 7   14  15 f 250.411 22.501  78.414    13.458  0.0000    0.0000  78.414    13.458  ?       ?       250.411 22.501  0.000000       22.50064 
1 1 1 7   14  16 o 178.073 14.969  39.085    6.3759  37.094    11.019  40.087    7.8175  169.235 27.944  179.458 18.299  -10.22321      33.40239 
1 1 1 7   14  17 o 352.253 25.581  157.685   21.607  158.663   28.970  156.459   32.436  345.845 35.186  338.671 40.471  7.174316       53.62792 
1 1 1 7   14  18 o 265.340 28.193  91.527    17.784  91.527    17.784  0.0000    0.0000  265.340 28.193  ?       ?       0.000000       28.19309 
1 1 1 7   14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   14  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   15  0  o 255.884 18.248  79.785    11.199  83.568    16.314  76.414    15.400  260.637 26.286  249.173 25.982  11.46344       36.95936 
1 1 1 7   15  1  f 431.765 32.235  229.495   33.359  0.0000    0.0000  229.495   33.359  ?       ?       431.765 32.235  0.000000       32.23513 
1 1 1 7   15  2  o 133.105 18.542  21.901    5.7968  21.468    9.1237  22.194    7.5067  129.989 29.721  133.003 24.272  -3.013870      38.37305 
1 1 1 7   15  3  o 138.657 16.041  23.606    5.2709  21.306    9.4052  24.659    6.3643  129.391 30.593  141.268 19.154  -11.87634      36.09421 
1 1 1 7   15  4  o 682.132 34.210  573.607   56.158  569.168   81.749  577.574   77.278  671.166 50.829  678.025 47.510  -6.859497      69.57615 
1 1 1 7   15  5  o 582.463 33.825  418.931   47.360  418.931   47.360  0.0000    0.0000  582.463 33.825  ?       ?       0.000000       33.82499 
1 1 1 7   15  6  o 1033.41 51.682  1356.61   128.532 1359.89   184.472 1353.52   179.186 1005.51 76.567  1006.14 74.292  -0.6253052     106.6853 
1 1 1 7   15  7  o 548.635 30.189  371.303   39.833  323.744   59.056  410.999   53.953  503.270 49.234  573.162 39.227  -69.89194      62.95045 
1 1 1 7   15  8  o 489.659 36.310  300.010   42.618  0.0000    0.0000  300.010   42.618  ?       ?       489.659 36.310  0.000000       36.30995 
1 1 1 7   15  9  o 193.397 16.476  45.811    7.6195  43.074    12.693  47.353    9.5269  184.561 29.479  195.901 20.444  -11.33946      35.87402 
1 1 1 7   15  10 o 67.269  18.418  5.6970    3.0782  14.118    6.6069  3.3623    3.4788  104.971 26.164  56.585  20.184  48.38557       33.04470 
1 1 1 7   15  11 o 392.371 35.053  195.564   32.856  195.564   32.856  0.0000    0.0000  392.371 35.053  ?       ?       0.000000       35.05340 
1 1 1 7   15  12 o 96.493  15.764  11.644    3.5457  12.526    6.4287  11.258    4.2507  98.686  26.448  94.160  19.346  4.526344       32.76845 
1 1 1 7   15  13 o 440.829 24.972  242.655   26.468  233.450   40.340  249.614   35.073  421.538 40.122  441.628 33.137  -20.09009      52.03682 
1 1 1 7   15  14 f 270.116 37.787  96.658    23.968  0.0000    0.0000  96.658    23.968  ?       ?       270.116 37.787  0.000000       37.78690 
1 1 1 7   15  15 o 95.085  20.196  11.604    4.4929  11.013    6.8504  12.051    5.9517  92.593  28.151  96.184  25.297  -3.590294      37.84751 
1 1 1 7   15  16 o 161.193 19.669  32.704    7.4961  34.699    10.100  30.259    11.185  163.542 26.486  150.319 31.814  13.22325       41.39617 
1 1 1 7   15  17 o 175.122 27.343  40.151    11.183  40.151    11.183  0.0000    0.0000  175.122 27.343  ?       ?       0.000000       27.34281 
1 1 1 7   15  18 o 104.135 17.600  13.830    4.2672  -21.6588  23.040  15.090    4.3423  83.707  40.072  109.046 17.052  -25.33884      43.54964 
1 1 1 7   15  19 f 334.264 28.308  147.619   22.629  0.0000    0.0000  147.619   22.629  ?       ?       334.264 28.308  0.000000       28.30768 
1 1 1 7   15  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   15  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   16  0  o 301.198 28.227  111.755   20.287  0.0000    0.0000  111.755   20.287  ?       ?       301.198 28.227  0.000000       28.22745 
1 1 1 7   16  1  o 282.060 18.671  96.973    12.643  90.195    18.119  103.405   17.649  270.269 28.182  290.139 25.454  -19.86945      37.97528 
1 1 1 7   16  2  o 217.672 18.547  57.926    9.6537  60.144    15.315  56.464    12.435  219.752 29.620  213.868 24.528  5.884125       38.45741 
1 1 1 7   16  3  f 485.223 22.950  287.430   26.808  291.140   35.920  282.766   40.278  486.198 30.759  477.670 35.174  8.527954       46.72583 
1 1 1 7   16  4  o 1064.06 80.076  1535.99   204.195 1535.99   204.195 0.0000    0.0000  1064.06 80.076  ?       ?       0.000000       80.07555 
1 1 1 7   16  5  o 283.390 15.921  97.749    10.849  100.889   20.639  96.550    12.753  284.870 30.483  281.167 18.898  3.703033       35.86531 
1 1 1 7   16  6  o 377.751 19.711  174.252   17.914  161.158   24.541  189.187   26.209  360.997 28.387  391.447 27.916  -30.44977      39.81380 
1 1 1 7   16  7  o 483.444 34.931  292.557   40.495  0.0000    0.0000  292.557   40.495  ?       ?       483.444 34.931  0.000000       34.93084 
1 1 1 7   16  8  f 176.797 16.183  38.340    6.8309  34.571    11.138  40.612    8.6481  164.889 29.041  181.249 20.101  -16.35904      35.31873 
1 1 1 7   16  9  o 75.054  19.525  7.1432    3.5709  6.8715    6.4741  7.2620    4.2811  78.718  27.584  76.113  22.038  2.605194       35.30610 
1 1 1 7   16  10 o 146.893 29.094  27.775    9.9529  27.775    9.9529  0.0000    0.0000  146.893 29.094  ?       ?       0.000000       29.09448 
1 1 1 7   16  11 o 84.188  18.108  9.0075    3.5710  18.348    6.6049  5.1491    4.2450  119.799 23.676  66.525  22.369  53.27356       32.57185 
1 1 1 7   16  12 o 238.138 18.016  70.010    10.281  61.939    16.631  75.002    13.080  218.505 32.515  245.102 22.349  -26.59697      39.45506 
1 1 1 7   16  13 o 208.613 21.229  54.449    10.543  0.0000    0.0000  54.449    10.543  ?       ?       208.613 21.229  0.000000       21.22859 
1 1 1 7   16  14 o 405.824 23.691  206.956   23.111  207.531   35.484  206.532   30.456  394.849 37.680  399.156 31.869  -4.306946      49.34980 
1 1 1 7   16  15 o 116.066 15.988  16.873    4.3611  21.261    7.5175  14.647    5.3542  127.627 25.292  106.499 21.565  21.12831       33.23748 
1 1 1 7   16  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   16  17 o 107.149 18.242  14.683    4.5500  13.480    6.5990  15.774    6.2819  100.287 26.760  109.107 24.455  -8.819588      36.25074 
1 1 1 7   16  18 o 178.602 27.363  42.422    11.423  0.0000    0.0000  42.422    11.423  ?       ?       178.602 27.363  0.000000       27.36261 
1 1 1 7   16  19 f 231.745 22.083  69.326    12.206  0.0000    0.0000  69.326    12.206  ?       ?       231.745 22.083  0.000000       22.08334 
1 1 1 7   16  20 o 92.266  24.643  11.490    5.5929  0.0000    0.0000  11.490    5.5929  ?       ?       92.266  24.643  0.000000       24.64256 
1 1 1 7   17  0  o 75.119  22.783  6.9091    4.4906  12.619    6.7738  2.4315    5.9981  100.007 27.298  63.938  25.603  36.06877       37.42561 
1 1 1 7   17  1  o 432.553 24.690  229.046   25.676  233.913   38.430  225.122   34.509  433.410 37.084  426.235 33.812  7.174530       50.18464 
1 1 1 7   17  2  o 435.247 21.825  231.326   22.860  227.605   31.048  235.731   33.783  429.506 30.133  436.451 32.290  -6.945526      44.16641 
1 1 1 7   17  3  o 567.827 45.194  407.916   61.444  407.916   61.444  0.0000    0.0000  567.827 45.194  ?       ?       0.000000       45.19379 
1 1 1 7   17  4  f 273.358 15.576  90.994    10.237  90.615    19.537  91.137    12.019  269.491 30.567  273.117 18.335  -3.626099      35.64443 
1 1 1 7   17  5  o 38.528  17.053  -1.0396   3.1343  -3.4619   4.9989  0.5296    4.0234  44.785  20.511  48.793  20.406  -4.008106      28.93310 
1 1 1 7   17  6  o 352.755 28.253  154.640   23.860  0.0000    0.0000  154.640   23.860  ?       ?       352.755 28.253  0.000000       28.25268 
1 1 1 7   17  7  o 336.547 21.374  139.322   17.277  121.170   26.728  152.350   22.643  308.184 36.639  350.095 26.998  -41.91129      45.51227 
1 1 1 7   17  8  o 240.085 17.928  70.789    10.317  70.281    16.805  71.097    13.069  235.589 30.243  239.335 22.898  -3.745819      37.93344 
1 1 1 7   17  9  o 211.769 29.181  57.020    14.523  57.020    14.523  0.0000    0.0000  211.769 29.181  ?       ?       0.000000       29.18052 
1 1 1 7   17  10 o 132.552 19.244  22.017    5.9785  23.609    9.0966  20.807    7.9323  134.759 28.832  126.862 26.743  7.896797       39.32539 
1 1 1 7   17  11 o 178.541 16.555  39.386    7.0545  34.196    11.625  42.411    8.8756  161.719 30.902  184.304 20.282  -22.58514      36.96315 
1 1 1 7   17  12 o 93.447  22.989  11.304    5.1502  0.0000    0.0000  11.304    5.1502  ?       ?       93.447  22.989  0.000000       22.98917 
1 1 1 7   17  13 o 210.077 17.973  54.852    9.0281  44.622    14.758  60.971    11.413  182.253 34.809  220.140 21.758  -37.88754      41.04977 
1 1 1 7   17  14 o 135.139 16.484  22.832    5.2669  18.128    9.0338  25.255    6.4827  116.004 31.466  141.298 19.525  -25.29373      37.03178 
1 1 1 7   17  15 o 261.424 32.041  91.188    19.800  91.188    19.800  0.0000    0.0000  261.424 32.041  ?       ?       0.000000       32.04101 
1 1 1 7   17  16 o 273.074 23.775  95.864    15.518  81.317    39.082  98.587    16.908  205.667 67.839  275.551 25.713  -69.88403      72.54893 
1 1 1 7   17  17 o 120.114 20.219  18.647    5.6550  18.106    22.213  18.684    5.8477  120.122 48.852  119.960 20.954  0.1621780      53.15584 
1 1 1 7   17  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   18  0  o 272.958 14.760  90.594    9.6907  110.070   14.240  73.793    13.226  300.149 19.761  244.975 22.618  55.17365       30.03413 
1 1 1 7   18  1  o 72.251  21.337  6.4600    3.9788  11.286    7.1462  4.2918    4.7898  95.368  28.701  65.164  23.628  30.20438       37.17523 
1 1 1 7   18  2  o 312.421 22.208  119.787   16.642  119.787   16.642  0.0000    0.0000  312.421 22.208  ?       ?       0.000000       22.20819 
1 1 1 7   18  3  o 538.138 28.331  357.910   36.678  363.336   54.217  353.332   49.805  534.661 42.348  529.063 39.273  5.597778       57.75608 
1 1 1 7   18  4  o 60.076  24.128  2.1350    5.3436  2.6446    6.4450  1.0142    9.5578  66.047  26.508  74.034  31.236  -7.986961      40.96818 
1 1 1 7   18  5  o 381.502 30.252  181.982   27.635  0.0000    0.0000  181.982   27.635  ?       ?       381.502 30.252  0.000000       30.25188 
1 1 1 7   18  6  o 212.249 13.826  54.985    7.0462  42.276    13.766  59.497    8.2022  181.182 32.673  220.518 15.505  -39.33591      36.16527 
1 1 1 7   18  7  o 46.786  19.383  0.7324    3.5809  3.3665    6.6195  -0.3573   4.2576  68.385  27.055  47.409  20.446  20.97578       33.91217 
1 1 1 7   18  8  o 126.800 30.181  20.997    9.1050  20.997    9.1050  0.0000    0.0000  126.800 30.181  ?       ?       0.000000       30.18059 
1 1 1 7   18  9  o 188.493 16.401  43.815    7.3895  41.756    12.414  44.945    9.1961  179.800 29.631  189.856 20.382  -10.05574      35.96376 
1 1 1 7   18  10 o 125.506 16.741  19.650    4.9461  19.866    8.8510  19.552    5.9643  122.733 30.104  124.195 20.614  -1.461365      36.48528 
1 1 1 7   18  11 o 158.612 20.270  31.647    7.5848  0.0000    0.0000  31.647    7.5848  ?       ?       158.612 20.270  0.000000       20.26994 
1 1 1 7   18  12 f 97.507  18.329  12.119    4.1564  11.979    8.1506  12.168    4.8319  96.542  30.918  97.028  21.219  -0.4853439     37.49918 
1 1 1 7   18  13 o 177.799 16.799  39.386    7.1254  33.049    12.018  42.820    8.8481  156.099 32.929  184.210 20.228  -28.11105      38.64540 
1 1 1 7   18  14 o 359.383 36.340  176.681   31.097  176.681   31.097  0.0000    0.0000  359.383 36.340  ?       ?       0.000000       36.33989 
1 1 1 7   18  15 o 79.636  19.421  8.2625    3.6998  15.724    6.3924  4.5037    4.5370  108.673 24.900  63.747  23.012  44.92568       33.90487 
1 1 1 7   18  16 o 172.992 16.620  37.596    6.8561  39.632    11.578  36.497    8.5084  171.251 29.040  168.298 21.426  2.952835       36.08836 
1 1 1 7   18  17 o 76.149  21.276  7.6328    4.0616  0.0000    0.0000  7.6328    4.0616  ?       ?       76.149  21.276  0.000000       21.27557 
1 1 1 7   19  0  o 307.118 17.658  115.136   13.038  97.676    22.978  123.426   15.833  278.159 34.988  317.355 20.779  -39.19641      40.69358 
1 1 1 7   19  1  o 180.321 22.207  40.363    9.4637  40.363    9.4637  0.0000    0.0000  180.321 22.207  ?       ?       0.000000       22.20732 
1 1 1 7   19  2  f 313.279 20.080  120.403   15.107  134.528   23.251  110.084   19.874  328.221 29.663  297.218 28.027  31.00354       40.80927 
1 1 1 7   19  3  o 309.939 16.553  117.344   12.341  96.019    22.027  127.101   14.900  274.979 33.896  321.946 19.258  -46.96637      38.98473 
1 1 1 7   19  4  o 185.400 23.023  42.904    10.084  0.0000    0.0000  42.904    10.084  ?       ?       185.400 23.023  0.000000       23.02314 
1 1 1 7   19  5  o 296.386 19.617  108.148   13.958  106.083   21.852  109.571   18.140  289.011 31.846  296.334 25.607  -7.322845      40.86413 
1 1 1 7   19  6  o 115.613 19.614  16.849    5.2792  12.166    9.2146  19.137    6.4410  99.614  32.944  122.669 22.581  -23.05542      39.94001 
1 1 1 7   19  7  o 267.375 30.891  91.549    19.574  91.549    19.574  0.0000    0.0000  267.375 30.891  ?       ?       0.000000       30.89122 
1 1 1 7   19  8  o 172.956 16.867  37.024    6.9537  34.933    11.513  38.226    8.7251  163.657 30.252  174.572 21.132  -10.91475      36.90168 
1 1 1 7   19  9  o 70.457  21.283  6.2256    3.9245  0.4502    6.5400  9.4755    4.9060  60.275  25.652  85.711  23.163  -25.43645      34.56190 
1 1 1 7   19  10 o 389.234 30.873  196.056   28.774  0.0000    0.0000  196.056   28.774  ?       ?       389.234 30.873  0.000000       30.87291 
1 1 1 7   19  11 o 247.646 18.378  76.376    10.910  80.228    17.653  73.996    13.877  247.694 30.140  241.079 24.168  6.614609       38.63303 
1 1 1 7   19  12 o 70.155  19.855  6.3191    3.5137  9.8635    6.7856  5.0206    4.1072  87.713  28.222  64.977  22.003  22.73580       35.78563 
1 1 1 7   19  13 o 79.199  26.085  7.9002    5.7788  7.9002    5.7788  0.0000    0.0000  79.199  26.085  ?       ?       0.000000       26.08456 
1 1 1 7   19  14 o 69.995  22.736  6.1344    4.3973  8.0594    5.5883  3.0044    7.1257  79.339  25.619  67.490  27.585  11.84824       37.64693 
1 1 1 7   19  15 f 66.688  23.604  5.1994    4.7495  9.2634    6.4283  0.3140    7.0480  84.243  27.498  60.804  26.265  23.43863       38.02628 
1 1 1 7   19  16 o 90.364  28.316  10.995    6.8692  0.0000    0.0000  10.995    6.8692  ?       ?       90.364  28.316  0.000000       28.31601 
1 1 1 7   20  0  o 321.578 31.154  129.863   23.884  129.863   23.884  0.0000    0.0000  321.578 31.154  ?       ?       0.000000       31.15368 
1 1 1 7   20  1  o 404.508 18.271  200.220   17.797  195.443   26.204  204.311   24.246  396.254 27.564  406.326 24.835  -10.07233      37.10169 
1 1 1 7   20  2  o 384.154 18.770  180.939   17.356  175.648   21.756  190.201   28.783  376.617 24.053  388.846 30.915  -12.22861      39.16959 
1 1 1 7   20  3  o 118.858 26.416  18.201    7.3837  0.0000    0.0000  18.201    7.3837  ?       ?       118.858 26.416  0.000000       26.41649 
1 1 1 7   20  4  o 172.046 14.724  36.345    6.0569  36.658    11.564  36.226    7.1103  168.736 29.457  171.183 17.448  -2.446625      34.23702 
1 1 1 7   20  5  o 470.254 26.239  277.166   29.671  289.991   44.747  267.102   39.639  470.053 39.804  453.930 36.477  16.12350       53.99035 
1 1 1 7   20  6  o 352.880 35.887  162.486   30.149  162.486   30.149  0.0000    0.0000  352.880 35.887  ?       ?       0.000000       35.88719 
1 1 1 7   20  7  o 321.685 17.322  127.564   13.403  127.092   25.190  127.750   15.829  312.149 33.974  320.569 20.562  -8.419678      39.71177 
1 1 1 7   20  8  o 257.106 18.282  81.985    11.274  65.350    16.833  95.516    15.181  223.180 32.169  275.523 23.033  -52.34280      39.56486 
1 1 1 7   20  9  o 217.646 22.514  59.915    11.659  0.0000    0.0000  59.915    11.659  ?       ?       217.646 22.514  0.000000       22.51372 
1 1 1 7   20  10 o 188.668 17.251  44.383    7.7710  48.217    13.118  42.310    9.6453  191.317 29.337  182.215 22.396  9.101868       36.90833 
1 1 1 7   20  11 o 206.766 17.206  53.386    8.5110  56.014    14.018  51.852    10.711  205.841 29.013  201.465 22.400  4.376114       36.65364 
1 1 1 7   20  12 o 113.632 33.503  17.881    9.8163  17.881    9.8163  0.0000    0.0000  113.632 33.503  ?       ?       0.000000       33.50344 
1 1 1 7   20  13 o 175.391 17.487  38.750    7.3060  24.261    12.120  47.020    9.1566  129.793 36.925  192.166 20.031  -62.37335      42.00766 
1 1 1 7   20  14 o 157.139 16.627  31.138    6.2124  35.616    10.536  28.751    7.6918  162.421 27.872  148.550 22.121  13.87096       35.58377 
1 1 1 7   20  15 o 65.433  21.458  5.3468    3.9122  0.0000    0.0000  5.3468    3.9122  ?       ?       65.433  21.458  0.000000       21.45773 
1 1 1 7   21  0  o 82.986  24.336  8.6739    5.1909  17.029    7.7299  1.8117    7.0055  114.728 28.128  65.867  27.182  48.86052       39.11608 
1 1 1 7   21  1  o 307.349 20.751  116.693   15.307  117.088   23.755  116.413   20.017  302.701 33.042  304.371 27.537  -1.670990      43.01257 
1 1 1 7   21  2  o 391.659 24.558  191.235   23.104  0.0000    0.0000  191.235   23.104  ?       ?       391.659 24.558  0.000000       24.55790 
1 1 1 7   21  3  o 451.909 26.188  256.200   28.449  239.966   42.712  269.144   38.140  424.832 42.202  456.693 34.855  -31.86163      54.73465 
1 1 1 7   21  4  o 129.944 20.313  21.321    6.1641  17.523    10.796  23.158    7.5083  115.655 35.375  134.482 24.007  -18.82706      42.75129 
1 1 1 7   21  5  o 278.611 32.629  100.891   21.532  100.891   21.532  0.0000    0.0000  278.611 32.629  ?       ?       0.000000       32.62891 
1 1 1 7   21  6  o 71.539  24.450  5.9998    5.0733  3.1247    7.4060  8.5420    6.9640  69.842  28.279  84.218  28.649  -14.37592      40.25507 
1 1 1 7   21  7  o 228.560 18.432  65.026    10.085  47.132    16.180  76.393    12.896  185.695 37.386  246.367 21.910  -60.67255      43.33338 
1 1 1 7   21  8  o 412.855 33.879  226.144   33.471  0.0000    0.0000  226.144   33.471  ?       ?       412.855 33.879  0.000000       33.87874 
1 1 1 7   21  9  o 142.193 21.246  25.890    7.0703  -5.3096   27.358  28.123    7.3189  104.963 48.039  148.393 21.017  -43.42995      52.43539 
1 1 1 7   21  10 o 131.523 17.835  21.898    5.5173  22.921    9.8669  21.432    6.6549  129.020 31.867  128.508 22.256  0.5115204      38.86962 
1 1 1 7   21  11 o 246.328 32.705  82.592    18.969  82.592    18.969  0.0000    0.0000  246.328 32.705  ?       ?       0.000000       32.70518 
1 1 1 7   21  12 o 145.241 18.025  26.806    6.1848  17.841    10.887  31.078    7.5154  112.289 35.708  155.445 20.527  -43.15528      41.18776 
1 1 1 7   21  13 o 82.707  19.290  8.9659    3.7807  11.968    6.7329  7.5832    4.5691  93.873  27.765  76.112  22.959  17.76084       36.02810 
1 1 1 7   22  0  o 601.458 28.036  455.267   40.599  508.508   68.465  426.394   50.420  614.439 46.499  573.895 36.581  40.54388       59.16376 
1 1 1 7   22  1  o 217.387 24.211  59.536    12.491  0.0000    0.0000  59.536    12.491  ?       ?       217.387 24.211  0.000000       24.21148 
1 1 1 7   22  2  o 68.781  24.040  5.3337    4.9155  -2.1000   7.4625  11.031    6.5329  59.126  26.234  92.665  27.335  -33.53875      37.88679 
1 1 1 7   22  3  o 101.436 20.932  13.201    4.9560  11.650    10.052  13.699    5.6965  98.432  34.379  102.830 23.466  -4.398705      41.62382 
1 1 1 7   22  4  o 136.391 26.378  24.212    8.3716  25.043    10.908  23.021    13.058  136.420 33.395  129.986 38.721  6.434067       51.13280 
1 1 1 7   22  5  o 181.619 21.818  41.740    9.3752  51.248    13.737  33.449    12.827  197.956 29.655  156.986 34.762  40.96953       45.69279 
1 1 1 7   22  6  o 132.794 16.551  22.071    5.1915  14.710    10.570  24.410    5.9598  106.147 35.290  139.276 18.156  -33.12894      39.68671 
1 1 1 7   22  7  f 135.392 24.380  23.901    7.6761  0.0000    0.0000  23.901    7.6761  ?       ?       135.392 24.380  0.000000       24.38041 
1 1 1 7   22  8  o 82.860  22.151  8.9903    4.5165  3.0409    8.1890  11.591    5.4145  71.300  29.403  93.645  23.879  -22.34519      37.87809 
1 1 1 7   22  9  o 334.601 21.630  142.311   17.380  123.604   27.229  155.170   22.576  295.723 39.096  344.341 27.383  -48.61807      47.73151 
1 1 1 7   22  10 o 285.526 33.570  112.003   22.699  112.003   22.699  0.0000    0.0000  285.526 33.570  ?       ?       0.000000       33.57026 
1 1 1 7   22  11 o 186.503 18.005  44.024    8.0061  46.789    14.235  42.744    9.6826  182.750 33.499  181.404 22.597  1.346375       40.40820 
1 1 1 7   23  0  o 75.046  30.217  3.8640    8.4033  0.0000    0.0000  3.8640    8.4033  ?       ?       75.046  30.217  0.000000       30.21681 
1 1 1 7   23  1  o 279.713 17.674  96.744    11.874  82.947    15.448  116.670   18.564  255.687 25.359  303.487 25.575  -47.80003      36.01608 
1 1 1 7   23  2  o 457.543 21.037  261.087   23.175  279.240   36.773  249.127   29.849  462.448 33.157  441.365 28.159  21.08310       43.50115 
1 1 1 7   23  3  o 240.442 25.205  73.824    14.414  74.854    18.874  72.384    22.329  237.108 33.937  227.584 42.192  9.523544       54.14722 
1 1 1 7   23  4  o 336.678 40.811  156.922   32.496  156.922   32.496  0.0000    0.0000  336.678 40.811  ?       ?       0.000000       40.81091 
1 1 1 7   23  5  o 133.019 16.973  22.236    5.3267  24.881    11.142  21.452    6.0646  134.171 34.277  129.644 20.020  4.527328       39.69567 
1 1 1 7   23  6  o 238.803 25.585  73.914    14.521  0.0000    0.0000  73.914    14.521  ?       ?       238.803 25.585  0.000000       25.58533 
1 1 1 7   23  7  o 129.098 19.883  21.366    5.9983  11.020    9.8659  27.433    7.5549  94.273  33.947  145.665 22.182  -51.39227      40.55157 
1 1 1 7   23  8  o 239.990 19.155  72.778    11.006  74.114    18.059  71.988    13.882  232.462 33.114  235.193 24.822  -2.731720      41.38440 
1 1 1 7   23  9  o 65.012  27.324  1.8844    7.2685  1.8844    7.2685  0.0000    0.0000  65.012  27.324  ?       ?       0.000000       27.32374 
1 1 1 7   23  10 o 149.428 23.027  29.274    8.0407  27.136    10.819  31.912    12.018  138.460 32.861  149.701 34.028  -11.24193      47.30443 
1 1 1 7   24  0  o 226.701 16.087  63.535    8.7474  54.257    16.440  67.199    10.331  200.738 35.205  232.282 18.578  -31.54376      39.80628 
1 1 1 7   24  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   24  3  o 386.914 42.295  211.824   38.865  211.824   38.865  0.0000    0.0000  386.914 42.295  ?       ?       0.000000       42.29498 
1 1 1 7   24  4  o 292.273 19.802  107.562   13.890  105.025   21.071  109.511   18.471  280.046 31.724  290.156 26.666  -10.11069      41.44306 
1 1 1 7   24  5  o 195.474 24.825  49.716    11.452  0.0000    0.0000  49.716    11.452  ?       ?       195.474 24.825  0.000000       24.82535 
1 1 1 7   24  6  o 243.439 20.696  75.416    12.048  72.813    20.869  76.718    14.756  224.597 39.951  242.324 25.610  -17.72701      47.45481 
1 1 1 7   24  7  o 322.565 21.790  133.323   16.870  143.063   26.763  126.902   21.730  319.942 35.231  307.276 29.660  12.66653       46.05399 
1 1 1 7   24  8  o 231.236 24.756  70.092    13.605  53.332    17.874  93.179    20.978  189.559 40.299  257.939 34.556  -68.38066      53.08617 
1 1 1 7   25  0  f 75.903  25.935  6.9681    5.7083  1.6198    9.8025  9.7123    7.0217  73.725  31.392  87.377  28.752  -13.65132      42.56879 
1 1 1 7   25  1  f 222.026 20.518  62.393    10.874  53.080    18.057  67.692    13.620  192.729 40.115  228.814 25.065  -36.08559      47.30175 
1 1 1 7   25  2  o 378.281 40.123  202.191   36.085  202.191   36.085  0.0000    0.0000  378.281 40.123  ?       ?       0.000000       40.12283 
1 1 1 7   25  3  o 253.874 36.215  89.678    21.568  54.655    34.961  111.199   27.405  172.013 63.595  276.707 42.370  -104.6932      76.41726 
1 1 1 7   25  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 7   25  5  o 123.120 24.724  20.225    7.0934  18.116    10.265  22.153    9.8133  113.075 34.477  125.464 32.229  -12.38852      47.19482 
1 1 1 7   25  6  o 130.842 17.734  21.816    5.4579  21.202    10.405  22.049    6.4107  121.770 34.065  130.182 21.120  -8.411926      40.08110 
1 1 1 7   26  0  o 180.280 24.707  42.377    10.471  44.261    15.329  40.729    14.337  176.652 37.125  169.980 36.054  6.671570       51.75126 
1 1 1 7   26  1  o 84.501  34.604  5.7024    11.240  5.7024    11.240  0.0000    0.0000  84.501  34.604  ?       ?       0.000000       34.60359 
1 1 1 7   26  2  o 186.701 17.052  43.849    7.6014  47.283    10.660  40.297    10.842  190.510 23.688  174.029 26.653  16.48076       35.65776 
1 1 1 7   26  3  o 140.635 26.578  26.591    8.6935  -4.1935   38.573  28.239    8.9230  115.227 54.179  145.096 26.447  -29.86833      60.28953 
1 1 1 7   26  4  o 72.998  27.985  5.5040    6.9068  0.0000    0.0000  5.5040    6.9068  ?       ?       72.998  27.985  0.000000       27.98456 
1 1 1 7   27  0  o 86.127  34.595  7.0993    10.986  7.0993    10.986  0.0000    0.0000  86.127  34.595  ?       ?       0.000000       34.59462 
1 1 1 7   27  1  o 148.534 18.682  28.167    6.5515  39.319    13.606  24.800    7.4753  165.966 35.057  137.164 23.414  28.80208       42.15679 
1 1 1 8   -29 7  o 416.161 25.508  222.781   25.505  212.968   35.714  232.995   36.438  392.378 38.183  412.041 37.024  -19.66278      53.18548 
1 1 1 8   -29 8  o 81.530  29.042  7.8666    7.2003  11.728    9.7607  3.2569    10.665  96.433  33.863  79.091  33.160  17.34189       47.39515 
1 1 1 8   -29 9  o 249.805 24.622  80.344    14.657  80.344    14.657  0.0000    0.0000  249.805 24.622  ?       ?       0.000000       24.62225 
1 1 1 8   -29 10 o 160.375 44.234  38.219    17.681  0.0000    0.0000  38.219    17.681  ?       ?       160.375 44.234  0.000000       44.23404 
1 1 1 8   -29 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -29 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 3  o 247.955 14.385  75.923    8.5740  71.332    12.126  80.514    12.125  237.105 21.414  252.750 20.034  -15.64474      29.32466 
1 1 1 8   -28 4  o 110.652 27.088  16.384    7.1771  14.990    10.280  17.710    10.025  105.884 34.786  113.620 33.948  -7.736374      48.60552 
1 1 1 8   -28 5  o 120.958 42.274  20.074    15.200  0.0000    0.0000  20.074    15.200  ?       ?       120.958 42.274  0.000000       42.27378 
1 1 1 8   -28 6  o 133.701 23.023  23.176    7.1634  15.022    10.712  29.771    9.6343  106.390 35.531  149.918 27.636  -43.52859      45.01337 
1 1 1 8   -28 7  o 126.534 23.129  20.798    6.8053  17.876    9.4032  24.011    9.8613  114.544 32.503  132.953 31.253  -18.40855      45.09094 
1 1 1 8   -28 8  o 263.928 30.156  91.647    18.871  91.647    18.871  0.0000    0.0000  263.928 30.156  ?       ?       0.000000       30.15608 
1 1 1 8   -28 9  o 128.994 24.372  21.706    7.3118  26.364    11.339  18.390    9.5665  138.466 34.139  116.278 32.711  22.18833       47.28128 
1 1 1 8   -28 10 o 165.139 20.003  34.484    7.8123  25.418    11.552  42.124    10.605  135.655 35.032  180.617 24.989  -44.96121      43.03098 
1 1 1 8   -28 11 o 299.346 23.008  113.621   16.500  0.0000    0.0000  113.621   16.500  ?       ?       299.346 23.008  0.000000       23.00800 
1 1 1 8   -28 12 o 188.657 19.153  44.717    8.6027  50.046    12.142  39.344    12.190  196.493 26.251  171.832 30.503  24.66101       40.24364 
1 1 1 8   -28 13 o 294.864 22.520  110.074   15.910  124.365   22.150  94.840    22.868  308.021 30.173  263.616 36.944  44.40479       47.69969 
1 1 1 8   -28 14 o 122.364 37.478  20.704    12.113  20.704    12.113  0.0000    0.0000  122.364 37.478  ?       ?       0.000000       37.47837 
1 1 1 8   -28 15 o 141.739 32.272  27.351    10.795  23.657    12.536  37.952    21.234  129.997 37.732  158.136 49.817  -28.13933      62.49329 
1 1 1 8   -28 16 o 111.878 31.412  16.967    8.8305  10.651    11.250  27.102    14.252  96.230  35.980  137.841 40.297  -41.61063      54.02188 
1 1 1 8   -28 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -28 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -27 0  o 55.736  23.445  0.9420    5.3587  9.8327    7.7536  -7.1879   7.4144  88.492  30.227  50.270  23.673  38.22198       38.39366 
1 1 1 8   -27 1  f 206.370 29.466  56.418    14.264  56.418    14.264  0.0000    0.0000  206.370 29.466  ?       ?       0.000000       29.46561 
1 1 1 8   -27 2  o 56.968  23.759  1.2608    5.4317  4.1677    8.2101  -1.0021   7.2437  74.177  29.867  59.579  26.165  14.59831       39.70704 
1 1 1 8   -27 3  o 195.011 14.534  46.992    6.7934  36.500    9.4079  58.424    9.8199  168.383 23.806  215.865 19.038  -47.48238      30.48212 
1 1 1 8   -27 4  o 93.709  33.086  10.699    9.3270  0.0000    0.0000  10.699    9.3270  ?       ?       93.709  33.086  0.000000       33.08591 
1 1 1 8   -27 5  o 80.172  28.036  7.5994    6.6859  12.235    9.3354  2.7171    9.5800  98.115  33.172  75.506  31.526  22.60918       45.76338 
1 1 1 8   -27 6  o 95.591  28.134  11.991    6.9273  13.846    9.7053  10.064    9.8905  103.145 33.795  93.111  33.924  10.03406       47.88499 
1 1 1 8   -27 7  o 69.770  28.631  2.7914    7.7149  2.7914    7.7149  0.0000    0.0000  69.770  28.631  ?       ?       0.000000       28.63093 
1 1 1 8   -27 8  o 120.622 20.573  18.594    5.7762  19.193    8.0268  17.951    8.3186  120.230 28.152  115.899 29.622  4.330849       40.86550 
1 1 1 8   -27 9  o 61.998  25.848  1.5024    6.4257  0.6670    8.9449  2.3931    9.2368  69.600  29.820  73.967  30.925  -4.366928      42.96066 
1 1 1 8   -27 10 o 243.336 25.775  75.795    14.912  0.0000    0.0000  75.795    14.912  ?       ?       243.336 25.775  0.000000       25.77512 
1 1 1 8   -27 11 o 101.924 27.845  13.719    7.0447  33.485    10.298  -3.6656   9.6581  160.064 27.649  64.865  29.232  95.19965       40.23589 
1 1 1 8   -27 12 o 302.537 16.723  113.159   12.167  114.682   18.272  111.945   16.308  299.988 25.470  297.893 22.850  2.095062       34.21748 
1 1 1 8   -27 13 o 138.001 22.527  24.422    7.2465  22.665    9.4412  26.941    11.305  130.068 30.583  140.832 33.701  -10.76361      45.50939 
1 1 1 8   -27 14 o 184.113 21.914  42.967    9.5498  48.899    10.912  23.565    19.735  195.871 23.548  132.332 47.963  63.53877       53.43242 
1 1 1 8   -27 15 o 172.215 20.066  37.388    8.1866  30.037    11.266  45.610    11.916  149.302 32.204  187.408 27.125  -38.10564      42.10527 
1 1 1 8   -27 16 o 111.962 30.542  16.823    8.4827  15.133    12.067  18.474    11.927  108.532 37.683  116.915 37.396  -8.382553      53.08953 
1 1 1 8   -27 17 o 135.071 33.615  24.949    10.918  29.110    19.195  22.959    13.274  141.963 47.564  128.415 39.216  13.54842       61.64622 
1 1 1 8   -27 18 o 183.477 24.472  43.336    10.570  42.909    14.800  43.780    15.101  176.617 35.934  178.214 36.332  -1.596390      51.10042 
1 1 1 8   -27 19 o 240.611 21.002  73.078    12.077  68.234    15.443  80.705    19.379  228.258 28.654  245.059 33.642  -16.80072      44.19126 
1 1 1 8   -27 20 o 121.496 38.499  20.515    12.665  20.515    12.665  0.0000    0.0000  121.496 38.499  ?       ?       0.000000       38.49886 
1 1 1 8   -27 21 o 96.722  35.706  11.156    11.013  22.264    20.493  6.6451    13.060  127.945 48.404  91.134  37.308  36.81055       61.11357 
1 1 1 8   -27 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -27 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -26 0  o 74.175  28.826  5.0308    7.4009  5.0308    7.4009  0.0000    0.0000  74.175  28.826  ?       ?       0.000000       28.82559 
1 1 1 8   -26 1  o 71.980  27.341  5.0765    6.5536  9.5869    8.0158  -4.0172   11.382  88.646  30.716  70.174  31.669  18.47266       44.11785 
1 1 1 8   -26 2  o 312.841 16.723  121.084   12.585  128.448   18.098  114.189   17.512  318.406 23.713  299.700 24.414  18.70551       34.03452 
1 1 1 8   -26 3  o 117.845 28.146  18.435    7.8973  0.0000    0.0000  18.435    7.8973  ?       ?       117.845 28.146  0.000000       28.14590 
1 1 1 8   -26 4  o 184.504 19.579  42.687    8.5884  50.615    9.8200  16.896    17.712  200.704 20.557  118.948 45.001  81.75585       49.47387 
1 1 1 8   -26 5  o 162.565 21.774  33.497    8.3311  29.530    11.749  37.509    11.815  147.969 33.653  168.827 30.090  -20.85834      45.14334 
1 1 1 8   -26 6  o 197.842 42.217  54.523    19.550  54.523    19.550  0.0000    0.0000  197.842 42.217  ?       ?       0.000000       42.21736 
1 1 1 8   -26 7  o 133.992 21.936  22.892    6.8507  24.384    9.5481  21.308    9.8350  135.734 29.942  126.198 32.184  9.536079       43.95874 
1 1 1 8   -26 8  o 290.012 15.980  103.526   11.145  98.493    16.357  107.887   15.227  279.241 24.511  293.758 21.622  -14.51694      32.68444 
1 1 1 8   -26 9  o 245.389 26.105  76.618    15.229  0.0000    0.0000  76.618    15.229  ?       ?       245.389 26.105  0.000000       26.10547 
1 1 1 8   -26 10 o 79.417  27.041  7.4981    6.2043  5.2057    7.9267  11.124    9.9686  76.832  29.839  96.839  34.204  -20.00780      45.39018 
1 1 1 8   -26 11 o 192.597 18.207  46.102    8.3651  44.674    10.109  49.206    14.899  188.076 22.723  193.055 33.161  -4.979889      40.19943 
1 1 1 8   -26 12 f 128.051 29.598  21.660    8.9668  31.978    13.465  13.438    12.020  153.445 36.819  105.612 37.533  47.83268       52.57747 
1 1 1 8   -26 13 o 395.369 29.469  200.216   27.927  200.216   27.927  0.0000    0.0000  395.369 29.469  ?       ?       0.000000       29.46942 
1 1 1 8   -26 14 f 97.858  29.135  12.435    7.3942  3.1260    9.6186  25.886    11.562  77.059  31.831  138.472 34.667  -61.41286      47.06350 
1 1 1 8   -26 15 o 65.631  25.688  3.5080    5.9115  1.8107    7.7896  5.8129    9.0776  68.120  28.434  81.385  31.839  -13.26454      42.68759 
1 1 1 8   -26 16 o 98.485  33.260  12.126    9.3852  0.0000    0.0000  12.126    9.3852  ?       ?       98.485  33.260  0.000000       33.26032 
1 1 1 8   -26 17 o 106.564 28.100  15.005    7.3311  19.824    12.182  12.268    9.1796  121.227 37.665  98.529  32.890  22.69770       50.00441 
1 1 1 8   -26 18 o 410.661 22.327  211.754   22.052  191.662   33.592  226.969   29.233  377.904 37.306  419.698 29.030  -41.79373      47.27004 
1 1 1 8   -26 19 o 187.496 35.127  47.659    15.316  47.659    15.316  0.0000    0.0000  187.496 35.127  ?       ?       0.000000       35.12686 
1 1 1 8   -26 20 o 136.564 27.489  24.644    8.7490  33.121    12.439  16.346    12.308  155.811 34.024  111.545 38.083  44.26675       51.06815 
1 1 1 8   -26 21 o 52.859  24.755  -7.0070   7.9156  0.0769    10.675  -15.6587  11.797  73.890  32.119  58.590  28.210  15.29929       42.74874 
1 1 1 8   -26 22 o 124.081 41.356  21.463    14.514  0.0000    0.0000  21.463    14.514  ?       ?       124.081 41.356  0.000000       41.35613 
1 1 1 8   -26 23 o 173.612 26.332  39.479    10.691  22.460    13.659  66.392    17.177  125.940 39.991  221.502 33.137  -95.56196      51.93637 
1 1 1 8   -26 24 o 184.997 22.854  44.049    9.9906  34.709    13.678  54.729    14.627  156.500 36.821  201.614 31.046  -45.11435      48.16270 
1 1 1 8   -26 25 o 79.517  37.590  -14.2381  19.025  -14.2381  19.025  0.0000    0.0000  79.517  37.590  ?       ?       0.000000       37.58972 
1 1 1 8   -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -26 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -25 0  o 118.348 19.768  17.833    5.4489  13.749    7.2421  23.162    8.2722  102.009 28.376  132.887 26.712  -30.87775      38.97086 
1 1 1 8   -25 1  o 211.511 19.412  55.886    9.8023  46.152    13.889  65.545    13.836  186.743 31.955  226.446 25.766  -39.70337      41.04920 
1 1 1 8   -25 2  o 203.068 22.649  52.070    10.915  0.0000    0.0000  52.070    10.915  ?       ?       203.068 22.649  0.000000       22.64940 
1 1 1 8   -25 3  o 201.964 16.238  50.380    7.8506  67.574    11.629  35.982    10.642  232.471 20.944  166.801 27.374  65.66925       34.46755 
1 1 1 8   -25 4  o 129.836 21.085  21.393    6.3826  28.405    9.3005  15.151    8.7751  148.084 27.009  107.547 31.668  40.53704       41.62201 
1 1 1 8   -25 5  f 291.626 23.093  106.503   16.126  106.503   16.126  0.0000    0.0000  291.626 23.093  ?       ?       0.000000       23.09321 
1 1 1 8   -25 6  o 172.789 18.264  37.114    7.5036  32.002    10.434  42.589    10.798  157.048 28.573  183.035 25.097  -25.98698      38.02977 
1 1 1 8   -25 7  o 298.790 17.201  109.899   12.355  116.008   17.309  103.553   17.642  304.389 23.741  286.569 25.775  17.82001       35.04266 
1 1 1 8   -25 8  o 210.975 30.721  57.493    15.188  0.0000    0.0000  57.493    15.188  ?       ?       210.975 30.721  0.000000       30.72131 
1 1 1 8   -25 9  o 342.893 22.291  146.326   18.353  129.658   25.507  164.221   26.429  316.518 33.907  358.564 30.829  -42.04587      45.82685 
1 1 1 8   -25 10 o 501.257 24.807  314.084   29.928  308.870   47.099  317.615   38.758  483.332 40.742  498.112 32.405  -14.78003      52.05808 
1 1 1 8   -25 11 o 324.254 17.956  129.504   14.001  125.009   19.074  134.756   20.617  315.503 25.253  327.097 26.330  -11.59412      36.48241 
1 1 1 8   -25 12 o 110.935 31.733  16.095    8.9276  16.095    8.9276  0.0000    0.0000  110.935 31.733  ?       ?       0.000000       31.73321 
1 1 1 8   -25 13 o 203.887 18.766  51.560    9.1335  60.524    12.396  40.912    13.509  219.354 23.787  176.496 32.915  42.85870       40.61086 
1 1 1 8   -25 14 o 256.762 17.637  81.334    10.867  71.272    14.594  93.854    16.279  237.307 25.893  273.068 24.969  -35.76064      35.97054 
1 1 1 8   -25 15 o 203.540 29.732  53.474    14.179  0.0000    0.0000  53.474    14.179  ?       ?       203.540 29.732  0.000000       29.73187 
1 1 1 8   -25 16 o 331.731 21.466  137.013   17.099  141.237   23.617  132.360   24.789  332.263 29.757  319.826 32.558  12.43661       44.10762 
1 1 1 8   -25 17 o 338.284 18.034  141.299   14.675  154.571   17.875  113.853   25.705  352.422 21.105  293.090 37.162  59.33176       42.73666 
1 1 1 8   -25 18 o 93.988  34.233  9.9712    10.070  9.9712    10.070  0.0000    0.0000  93.988  34.233  ?       ?       0.000000       34.23307 
1 1 1 8   -25 19 o 134.718 23.617  23.326    7.4012  45.461    11.924  9.4551    9.4395  187.802 27.082  91.331  33.161  96.47109       42.81484 
1 1 1 8   -25 20 f 197.301 20.795  48.940    9.7565  47.068    12.552  51.798    15.507  190.390 28.156  197.025 33.819  -6.635696      44.00537 
1 1 1 8   -25 21 o 198.046 34.872  52.873    16.065  0.0000    0.0000  52.873    16.065  ?       ?       198.046 34.872  0.000000       34.87198 
1 1 1 8   -25 22 o 77.493  29.507  5.9757    7.6452  -1.2660   9.8954  16.699    12.042  69.283  30.498  112.292 37.673  -43.00881      48.47082 
1 1 1 8   -25 23 o 66.312  28.880  -0.3756   8.6656  -13.1142  10.959  20.878    14.156  57.947  27.712  122.895 40.839  -64.94817      49.35368 
1 1 1 8   -25 24 o 158.739 26.378  33.077    9.7544  32.942    11.281  33.476    19.418  156.151 31.018  149.148 47.718  7.003403       56.91344 
1 1 1 8   -25 25 o 317.384 23.358  128.750   17.772  125.814   20.294  138.409   36.812  310.585 27.344  298.146 53.089  12.43967       59.71741 
1 1 1 8   -25 26 o 179.026 32.905  44.082    13.698  51.871    15.438  15.247    29.703  193.564 34.290  124.442 53.837  69.12147       63.82990 
1 1 1 8   -25 27 o 94.275  38.822  7.8930    14.249  0.0000    0.0000  7.8930    14.249  ?       ?       94.275  38.822  0.000000       38.82203 
1 1 1 8   -25 28 o 206.255 31.216  58.152    15.058  83.873    25.912  45.036    18.503  231.638 47.916  170.805 44.450  60.83313       65.35893 
1 1 1 8   -24 0  o 221.451 16.050  60.461    8.5226  53.533    12.651  66.219    11.532  204.753 26.192  230.156 20.985  -25.40335      33.56138 
1 1 1 8   -24 1  o 501.750 41.548  336.704   49.879  0.0000    0.0000  336.704   49.879  ?       ?       501.750 41.548  0.000000       41.54831 
1 1 1 8   -24 2  o 410.129 23.965  210.280   23.625  214.048   33.424  206.518   33.398  406.560 34.375  398.777 35.047  7.783173       49.09072 
1 1 1 8   -24 3  o 497.752 19.764  305.811   23.703  299.976   36.511  310.061   31.162  484.977 31.352  497.200 26.051  -12.22299      40.76260 
1 1 1 8   -24 4  o 372.050 22.371  171.972   20.001  170.202   23.051  177.363   40.233  368.255 26.097  361.059 47.291  7.195923       54.01400 
1 1 1 8   -24 5  o 636.652 29.148  510.908   44.682  517.162   57.839  501.650   70.369  631.166 38.135  609.024 48.253  22.14191       61.50345 
1 1 1 8   -24 6  o 83.719  26.070  8.7277    5.8324  5.2266    7.6384  13.623    9.0321  76.562  29.409  103.624 32.469  -27.06274      43.80798 
1 1 1 8   -24 7  o 706.724 36.822  643.067   62.610  616.057   126.035 651.916   72.140  611.021 87.970  704.182 42.634  -93.16150      97.75682 
1 1 1 8   -24 8  o 329.625 21.905  134.647   17.333  122.809   24.027  147.493   25.029  309.904 32.602  340.899 30.741  -30.99533      44.80960 
1 1 1 8   -24 9  o 302.491 21.307  113.299   15.461  125.233   21.700  100.996   22.033  314.898 28.864  280.534 33.173  34.36374       43.97263 
1 1 1 8   -24 10 o 181.157 21.723  41.016    9.3114  34.103    12.694  49.069    13.700  161.221 33.700  195.633 29.959  -34.41156      45.09156 
1 1 1 8   -24 11 o 164.837 32.930  35.510    12.646  35.510    12.646  0.0000    0.0000  164.837 32.930  ?       ?       0.000000       32.93019 
1 1 1 8   -24 12 o 366.797 22.827  166.965   20.114  168.342   27.877  165.469   29.050  363.559 32.090  359.359 33.884  4.199249       46.66755 
1 1 1 8   -24 13 o 238.208 20.832  70.406    11.860  50.001    15.792  96.805    17.962  195.541 34.723  277.167 27.193  -81.62616      44.10342 
1 1 1 8   -24 14 o 202.231 31.841  52.843    15.033  0.0000    0.0000  52.843    15.033  ?       ?       202.231 31.841  0.000000       31.84138 
1 1 1 8   -24 15 o 310.038 22.245  119.456   16.540  122.292   23.119  116.481   23.672  309.437 31.381  301.004 33.122  8.432434       45.62707 
1 1 1 8   -24 16 o 225.703 21.515  63.485    11.582  45.449    16.017  83.251    16.767  184.792 37.191  256.359 27.522  -71.56731      46.26685 
1 1 1 8   -24 17 o 280.811 31.006  101.098   20.670  101.098   20.670  0.0000    0.0000  280.811 31.006  ?       ?       0.000000       31.00551 
1 1 1 8   -24 18 o 465.334 22.992  269.754   25.750  344.386   33.160  156.380   40.870  523.433 26.325  332.707 52.630  190.7254       58.84692 
1 1 1 8   -24 19 o 157.219 23.688  31.442    8.7121  32.262    12.837  30.742    11.862  155.181 35.090  152.069 33.241  3.111404       48.33488 
1 1 1 8   -24 20 o 467.518 31.783  281.737   35.660  0.0000    0.0000  281.737   35.660  ?       ?       467.518 31.783  0.000000       31.78317 
1 1 1 8   -24 21 o 437.439 25.033  241.427   26.327  239.587   30.265  247.152   53.373  432.463 29.158  410.768 55.217  21.69540       62.44286 
1 1 1 8   -24 22 o 315.136 18.873  123.383   14.293  113.654   17.005  146.802   26.382  299.982 23.672  334.428 33.110  -34.44635      40.70181 
1 1 1 8   -24 23 o 103.995 30.209  14.352    8.0323  9.5537    10.287  21.849    12.857  92.606  34.448  126.020 38.616  -33.41386      51.74831 
1 1 1 8   -24 24 o 181.682 31.092  44.031    13.148  44.031    13.148  0.0000    0.0000  181.682 31.092  ?       ?       0.000000       31.09240 
1 1 1 8   -24 25 o 309.673 18.642  119.867   13.873  133.458   17.114  93.824    23.690  324.696 21.962  259.444 39.030  65.25204       44.78485 
1 1 1 8   -24 26 o 164.635 25.826  35.521    9.9275  32.191    14.311  38.610    13.783  149.619 39.168  166.475 35.385  -16.85547      52.78489 
1 1 1 8   -24 27 o 436.635 37.092  264.713   38.730  0.0000    0.0000  264.713   38.730  ?       ?       436.635 37.092  0.000000       37.09164 
1 1 1 8   -24 28 o 134.660 31.533  25.221    10.070  28.959    14.395  21.639    14.092  139.519 40.416  121.959 40.752  17.55972       57.39479 
1 1 1 8   -24 29 o 148.401 31.741  30.687    11.028  36.065    15.099  24.539    16.144  155.489 39.997  127.591 43.615  27.89828       59.17813 
1 1 1 8   -23 0  o 290.856 21.955  105.269   15.303  0.0000    0.0000  105.269   15.303  ?       ?       290.856 21.955  0.000000       21.95545 
1 1 1 8   -23 1  o 402.294 23.364  201.295   22.594  190.482   31.800  212.320   32.109  384.634 34.616  407.406 32.925  -22.77213      47.77339 
1 1 1 8   -23 2  o 301.580 20.411  112.438   14.773  105.523   21.182  118.988   20.614  287.752 30.978  307.113 28.115  -19.36081      41.83369 
1 1 1 8   -23 3  o 168.614 19.166  35.317    7.6635  29.014    9.9598  44.466    11.998  150.022 28.541  186.990 27.390  -36.96848      39.55798 
1 1 1 8   -23 4  o 286.202 22.977  101.771   15.743  101.771   15.743  0.0000    0.0000  286.202 22.977  ?       ?       0.000000       22.97710 
1 1 1 8   -23 5  o 237.818 16.970  69.444    9.6791  75.488    12.989  61.895    14.515  246.616 22.047  221.286 27.780  25.32994       35.46576 
1 1 1 8   -23 6  o 249.532 14.202  76.025    8.5205  86.083    11.867  65.321    12.242  264.516 18.703  229.245 22.404  35.27126       29.18485 
1 1 1 8   -23 7  o 520.761 32.235  342.117   40.329  0.0000    0.0000  342.117   40.329  ?       ?       520.761 32.235  0.000000       32.23513 
1 1 1 8   -23 8  o 236.059 18.192  68.526    10.288  68.984    13.093  67.788    16.632  235.473 23.338  230.997 30.574  4.475571       38.46360 
1 1 1 8   -23 9  o 117.923 25.651  17.847    7.0943  18.231    9.3221  17.318    10.936  118.527 31.885  116.395 35.604  2.131882       47.79404 
1 1 1 8   -23 10 o 346.823 24.515  149.264   20.394  149.264   20.394  0.0000    0.0000  346.823 24.515  ?       ?       0.000000       24.51459 
1 1 1 8   -23 11 o 317.057 18.680  123.403   14.235  120.579   18.014  128.099   23.230  311.669 24.128  318.709 30.565  -7.040344      38.94065 
1 1 1 8   -23 12 o 254.934 16.281  79.586    9.9683  75.080    13.275  85.412    15.095  245.949 22.609  261.971 24.138  -16.02148      33.07259 
1 1 1 8   -23 13 o 170.003 25.892  36.573    10.292  0.0000    0.0000  36.573    10.292  ?       ?       170.003 25.892  0.000000       25.89214 
1 1 1 8   -23 14 o 373.112 17.040  170.421   15.309  165.530   23.179  174.205   20.388  364.113 26.550  375.271 22.609  -11.15845      34.87233 
1 1 1 8   -23 15 o 393.039 17.519  189.312   16.582  206.069   25.119  176.370   22.075  406.647 25.718  376.685 24.406  29.96228       35.45523 
1 1 1 8   -23 16 o 479.484 26.228  286.926   30.246  285.691   34.848  290.697   60.900  475.725 30.502  457.002 56.392  18.72342       64.11284 
1 1 1 8   -23 17 o 419.284 25.284  219.341   25.475  214.579   34.686  224.917   37.537  408.330 35.539  416.491 37.741  -8.160645      51.84026 
1 1 1 8   -23 18 o 127.801 28.244  21.235    8.4823  26.869    12.864  16.900    11.283  141.822 37.138  114.726 36.336  27.09593       51.95708 
1 1 1 8   -23 19 o 324.633 26.547  132.669   20.624  139.678   33.694  128.469   26.081  321.800 44.565  314.816 34.901  6.983124       56.60506 
1 1 1 8   -23 20 o 483.791 28.262  295.917   32.866  299.074   45.846  292.579   47.141  475.509 40.316  468.435 42.133  7.073700       58.31463 
1 1 1 8   -23 21 o 256.592 20.117  81.850    12.362  89.098    18.507  76.012    16.612  263.500 29.604  243.555 28.809  19.94553       41.30787 
1 1 1 8   -23 22 o 154.146 25.625  30.581    9.2015  27.072    11.304  37.473    15.841  142.123 33.497  164.869 40.173  -22.74623      52.30574 
1 1 1 8   -23 23 o 231.487 23.620  67.803    13.016  67.803    13.016  0.0000    0.0000  231.487 23.620  ?       ?       0.000000       23.62011 
1 1 1 8   -23 24 o 126.617 28.105  21.225    8.3670  31.660    11.417  9.1199    12.297  153.758 31.807  95.590  37.154  58.16794       48.90949 
1 1 1 8   -23 25 o 88.297  32.453  8.8334    9.0816  3.7741    11.900  15.890    14.054  83.930  35.097  112.005 40.492  -28.07438      53.58535 
1 1 1 8   -23 26 o 145.605 42.816  30.897    16.049  0.0000    0.0000  30.897    16.049  ?       ?       145.605 42.816  0.000000       42.81573 
1 1 1 8   -23 27 o 126.481 31.256  21.927    9.4884  23.488    13.524  20.414    13.316  128.207 39.662  120.627 39.589  7.580048       56.03850 
1 1 1 8   -23 28 o 109.803 32.859  16.639    9.3866  16.184    11.913  17.383    15.244  109.112 37.461  114.008 42.022  -4.896278      56.29533 
1 1 1 8   -23 29 o 212.907 35.813  63.964    17.755  63.964    17.755  0.0000    0.0000  212.907 35.813  ?       ?       0.000000       35.81321 
1 1 1 8   -23 30 o 90.997  31.628  10.775    8.5017  14.427    10.684  4.4717    14.038  102.743 35.468  87.684  37.457  15.05875       51.58537 
1 1 1 8   -22 0  o 346.126 25.188  149.447   20.904  144.952   37.137  151.531   25.290  327.306 48.460  345.930 30.597  -18.62350      57.31105 
1 1 1 8   -22 1  o 144.878 18.601  26.109    6.3562  18.024    9.3646  33.016    8.6553  117.684 32.085  162.146 22.734  -44.46186      39.32301 
1 1 1 8   -22 2  o 300.663 17.571  110.827   12.699  109.898   20.536  111.402   16.159  295.473 29.169  299.992 22.474  -4.518799      36.82267 
1 1 1 8   -22 3  o 305.594 20.134  114.920   14.772  114.920   14.772  0.0000    0.0000  305.594 20.134  ?       ?       0.000000       20.13429 
1 1 1 8   -22 4  o 182.739 15.977  40.978    6.9778  42.404    9.7832  39.502    9.9552  184.496 22.424  177.628 23.814  6.868423       32.70995 
1 1 1 8   -22 5  o 183.645 17.732  41.517    7.7641  38.439    10.568  45.127    11.444  174.721 25.831  189.631 25.655  -14.91075      36.40667 
1 1 1 8   -22 6  o 284.248 20.416  99.361    13.917  0.0000    0.0000  99.361    13.917  ?       ?       284.248 20.416  0.000000       20.41635 
1 1 1 8   -22 7  o 215.932 14.631  56.926    7.5822  60.246    10.422  53.193    11.052  221.177 19.724  207.088 22.465  14.08905       29.89489 
1 1 1 8   -22 8  o 506.527 21.794  314.931   26.588  305.272   37.221  324.994   37.994  494.334 31.350  510.303 30.986  -15.96988      44.07853 
1 1 1 8   -22 9  f 596.123 36.169  448.047   51.809  448.047   51.809  0.0000    0.0000  596.123 36.169  ?       ?       0.000000       36.16935 
1 1 1 8   -22 10 o 582.385 24.755  418.028   34.726  394.443   48.747  442.329   49.481  559.109 36.310  593.294 34.697  -34.18463      50.22262 
1 1 1 8   -22 11 o 579.646 22.820  412.899   31.872  292.275   55.246  473.071   39.020  472.285 49.172  618.795 26.178  -146.5096      55.70592 
1 1 1 8   -22 12 o 345.953 22.001  147.298   18.281  0.0000    0.0000  147.298   18.281  ?       ?       345.953 22.001  0.000000       22.00139 
1 1 1 8   -22 13 f 471.578 20.223  272.573   22.970  262.529   32.636  282.432   32.335  458.837 29.620  476.667 28.224  -17.83014      40.91425 
1 1 1 8   -22 14 o 243.488 16.813  72.595    9.8228  69.135    14.205  75.766    13.598  235.449 25.391  247.270 23.044  -11.82156      34.28859 
1 1 1 8   -22 15 o 395.067 18.864  191.232   17.940  198.251   25.530  184.384   25.215  399.380 26.630  384.809 27.320  14.57037       38.15109 
1 1 1 8   -22 16 o 529.380 28.063  349.278   35.738  349.278   35.738  0.0000    0.0000  529.380 28.063  ?       ?       0.000000       28.06288 
1 1 1 8   -22 17 o 203.262 17.993  50.903    8.7385  71.608    13.694  36.679    11.350  239.679 23.988  169.387 28.783  70.29221       37.46825 
1 1 1 8   -22 18 o 417.079 19.694  213.956   19.774  193.027   26.972  238.277   29.076  392.027 28.697  436.290 27.748  -44.26279      39.91870 
1 1 1 8   -22 19 o 289.296 28.253  105.643   19.481  0.0000    0.0000  105.643   19.481  ?       ?       289.296 28.253  0.000000       28.25282 
1 1 1 8   -22 20 o 268.793 20.349  89.482    13.107  86.794    19.230  91.815    17.912  260.335 31.218  269.340 27.952  -9.005249      41.90368 
1 1 1 8   -22 21 o 270.150 19.812  90.380    12.832  82.578    16.247  103.317   20.920  255.521 26.732  283.977 31.018  -28.45502      40.94743 
1 1 1 8   -22 22 o 356.220 25.607  159.638   21.875  159.638   21.875  0.0000    0.0000  356.220 25.607  ?       ?       0.000000       25.60681 
1 1 1 8   -22 23 o 340.091 20.695  143.830   16.912  139.608   20.987  151.647   28.558  332.028 26.399  340.077 35.296  -8.048859      44.07648 
1 1 1 8   -22 24 o 274.395 17.781  93.211    11.716  88.386    14.387  102.710   20.185  265.102 22.697  281.783 30.139  -16.68164      37.72921 
1 1 1 8   -22 25 o 174.296 34.016  40.905    13.800  0.0000    0.0000  40.905    13.800  ?       ?       174.296 34.016  0.000000       34.01564 
1 1 1 8   -22 26 o 253.293 22.430  81.239    13.575  79.320    18.335  83.568    20.195  244.717 31.784  249.409 34.459  -4.692337      46.87863 
1 1 1 8   -22 27 o 386.074 23.247  189.523   21.568  181.742   26.933  203.436   36.012  371.598 30.283  382.496 39.568  -10.89761      49.82707 
1 1 1 8   -22 28 o 121.113 36.410  20.602    11.505  20.602    11.505  0.0000    0.0000  121.113 36.410  ?       ?       0.000000       36.41038 
1 1 1 8   -22 29 o 88.429  30.466  9.9308    7.8814  9.0695    10.032  11.320    12.739  89.387  33.856  98.668  37.959  -9.281090      50.86351 
1 1 1 8   -22 30 o 134.296 31.180  25.131    9.9146  30.419    13.333  18.590    14.829  143.988 37.860  114.813 41.581  29.17446       56.23492 
1 1 1 8   -22 31 o 68.607  31.458  -4.9572   11.804  0.0000    0.0000  -4.9572   11.804  ?       ?       68.607  31.458  0.000000       31.45774 
1 1 1 8   -21 0  o 258.367 16.646  81.723    10.328  73.170    16.556  87.172    13.214  240.933 29.049  265.870 20.752  -24.93622      35.69956 
1 1 1 8   -21 1  o 365.125 15.875  162.604   13.961  164.518   21.837  161.282   18.155  364.536 24.963  362.288 20.845  2.247559       32.52206 
1 1 1 8   -21 2  o 334.874 20.852  137.750   16.775  137.750   16.775  0.0000    0.0000  334.874 20.852  ?       ?       0.000000       20.85221 
1 1 1 8   -21 3  o 335.475 16.149  137.230   13.041  137.520   18.778  136.960   18.126  333.993 23.436  333.539 22.644  0.4537659      32.58855 
1 1 1 8   -21 4  o 588.542 20.887  423.894   29.631  404.724   41.977  442.930   41.832  570.639 30.581  597.854 29.069  -27.21521      42.19311 
1 1 1 8   -21 5  o 387.961 25.672  185.778   23.910  0.0000    0.0000  185.778   23.910  ?       ?       387.961 25.672  0.000000       25.67209 
1 1 1 8   -21 6  o 418.359 18.597  213.660   18.736  204.286   26.084  223.650   26.930  406.648 26.717  425.694 26.332  -19.04688      37.51255 
1 1 1 8   -21 7  o 345.289 14.856  145.023   12.355  139.230   17.241  151.138   17.714  336.948 21.303  351.194 20.988  -14.24603      29.90491 
1 1 1 8   -21 8  o 185.826 29.492  43.601    12.790  43.601    12.790  0.0000    0.0000  185.826 29.492  ?       ?       0.000000       29.49244 
1 1 1 8   -21 9  o 399.500 20.785  195.332   19.978  192.171   31.455  197.469   25.865  391.980 33.561  399.837 26.953  -7.856873      43.04418 
1 1 1 8   -21 10 o 218.155 20.121  58.533    10.478  51.790    14.134  66.760    15.613  202.804 29.751  231.071 28.597  -28.26704      41.26659 
1 1 1 8   -21 11 o 188.560 23.720  44.210    10.560  0.0000    0.0000  44.210    10.560  ?       ?       188.560 23.720  0.000000       23.72007 
1 1 1 8   -21 12 o 403.517 20.754  199.351   20.150  218.938   32.179  186.716   25.845  418.957 32.058  388.330 27.750  30.62756       42.39997 
1 1 1 8   -21 13 o 253.714 15.361  78.495    9.3649  94.489    12.730  59.626    13.826  277.734 19.101  218.551 26.762  59.18280       32.87944 
1 1 1 8   -21 14 o 291.723 14.745  103.633   10.351  90.374    14.217  118.594   15.102  270.894 21.925  310.973 20.225  -40.07925      29.82869 
1 1 1 8   -21 15 o 573.217 34.169  411.933   47.071  411.933   47.071  0.0000    0.0000  573.217 34.169  ?       ?       0.000000       34.16869 
1 1 1 8   -21 16 o 190.319 18.649  44.616    8.4590  50.936    12.368  39.061    11.595  201.702 26.003  175.608 28.312  26.09421       38.44105 
1 1 1 8   -21 17 o 458.160 20.582  257.537   22.708  247.249   32.080  267.868   32.148  444.868 30.045  463.717 28.858  -18.84882      41.65968 
1 1 1 8   -21 18 o 233.711 27.132  68.534    15.025  0.0000    0.0000  68.534    15.025  ?       ?       233.711 27.132  0.000000       27.13235 
1 1 1 8   -21 19 o 528.243 22.707  344.337   28.891  331.541   40.416  357.708   41.315  512.272 32.853  532.574 32.285  -20.30206      46.06082 
1 1 1 8   -21 20 o 468.194 24.289  272.074   27.361  265.084   42.353  277.081   35.844  452.391 39.163  467.884 31.923  -15.49304      50.52609 
1 1 1 8   -21 21 o 416.304 35.721  223.259   35.555  223.259   35.555  0.0000    0.0000  416.304 35.721  ?       ?       0.000000       35.72078 
1 1 1 8   -21 22 o 392.934 21.841  191.525   20.637  194.884   25.986  185.788   33.960  393.294 27.542  377.123 37.809  16.17126       46.77719 
1 1 1 8   -21 23 o 351.886 18.358  152.689   15.542  142.009   21.238  165.003   22.805  335.552 26.429  361.919 26.279  -26.36768      37.27051 
1 1 1 8   -21 24 o 381.270 31.451  187.180   28.692  0.0000    0.0000  187.180   28.692  ?       ?       381.270 31.451  0.000000       31.45053 
1 1 1 8   -21 25 o 313.753 19.464  122.334   14.671  99.579    18.885  156.969   23.299  278.387 28.501  350.572 27.755  -72.18521      39.78194 
1 1 1 8   -21 26 o 374.417 21.241  175.497   19.122  157.323   28.878  189.686   25.517  343.889 35.283  384.607 27.665  -40.71814      44.83632 
1 1 1 8   -21 27 o 231.686 20.006  67.438    11.081  75.347    12.766  43.263    22.318  244.062 21.898  168.494 50.723  75.56754       55.24813 
1 1 1 8   -21 28 o 77.786  32.155  3.7567    9.8257  3.2357    10.630  6.8153    25.755  79.002  33.113  113.200 49.535  -34.19760      59.58318 
1 1 1 8   -21 29 o 202.986 24.329  53.387    11.685  61.288    16.177  44.766    16.898  212.279 32.606  175.377 40.698  36.90187       52.14851 
1 1 1 8   -21 30 o 176.491 32.135  42.868    13.188  0.0000    0.0000  42.868    13.188  ?       ?       176.491 32.135  0.000000       32.13513 
1 1 1 8   -21 31 f 76.350  29.348  6.1099    7.6105  9.7108    9.4610  -0.4918   12.810  89.249  33.067  77.449  34.368  11.79960       47.69250 
1 1 1 8   -21 32 o 116.094 27.900  18.550    7.7223  21.104    10.347  15.338    11.603  121.126 34.000  105.116 36.920  16.01009       50.19033 
1 1 1 8   -20 0  o 142.345 15.299  24.904    5.1752  27.351    8.2502  23.318    6.6452  147.485 23.995  136.626 20.802  10.85909       31.75629 
1 1 1 8   -20 1  o 325.480 29.126  131.830   22.645  131.830   22.645  0.0000    0.0000  325.480 29.126  ?       ?       0.000000       29.12565 
1 1 1 8   -20 2  o 124.710 19.095  19.375    5.5663  18.395    7.6231  20.495    8.1468  120.018 26.968  126.719 27.427  -6.701797      38.46447 
1 1 1 8   -20 3  o 283.012 17.298  97.752    11.763  84.847    14.787  119.993   19.412  262.314 23.601  311.666 26.037  -49.35202      35.14138 
1 1 1 8   -20 4  o 383.496 21.450  179.986   19.781  0.0000    0.0000  179.986   19.781  ?       ?       383.496 21.450  0.000000       21.45037 
1 1 1 8   -20 5  o 677.317 24.877  562.205   40.610  536.114   53.429  597.899   62.492  657.244 33.786  691.976 37.548  -34.73230      50.51028 
1 1 1 8   -20 6  o 62.299  24.792  2.4868    5.5890  -0.1924   8.8152  4.2877    7.2273  69.200  29.625  73.544  28.512  -4.344292      41.11630 
1 1 1 8   -20 7  o 347.498 24.173  148.263   20.153  148.263   20.153  0.0000    0.0000  347.498 24.173  ?       ?       0.000000       24.17250 
1 1 1 8   -20 8  o 139.064 24.589  24.317    7.9534  26.162    8.9179  17.145    17.583  143.947 26.642  125.670 45.310  18.27716       52.56213 
1 1 1 8   -20 9  o 321.938 20.900  126.774   16.156  98.736    22.392  157.220   23.334  280.804 33.703  357.123 27.270  -76.31882      43.35371 
1 1 1 8   -20 10 o 226.870 23.115  63.460    12.484  53.280    20.784  69.205    15.615  202.420 43.804  235.930 27.956  -33.51022      51.96481 
1 1 1 8   -20 11 o 535.796 32.588  355.692   41.955  0.0000    0.0000  355.692   41.955  ?       ?       535.796 32.588  0.000000       32.58807 
1 1 1 8   -20 12 o 333.209 14.638  134.919   11.747  145.866   16.572  123.863   16.654  345.531 19.950  317.923 21.830  27.60794       29.57331 
1 1 1 8   -20 13 o 178.682 19.873  39.357    8.4278  39.461    11.774  39.248    12.069  177.042 28.516  176.340 29.382  0.7017975      40.94417 
1 1 1 8   -20 14 o 233.185 24.655  67.312    13.670  67.312    13.670  0.0000    0.0000  233.185 24.655  ?       ?       0.000000       24.65469 
1 1 1 8   -20 15 o 491.008 20.176  294.548   23.865  336.818   29.099  207.698   41.711  524.174 23.051  403.098 43.551  121.0764       49.27510 
1 1 1 8   -20 16 o 221.027 16.573  59.740    8.7793  73.254    11.597  41.601    13.436  244.253 19.838  180.661 31.975  63.59125       37.62924 
1 1 1 8   -20 17 o 364.340 46.826  172.701   40.237  0.0000    0.0000  172.701   40.237  ?       ?       364.340 46.826  0.000000       46.82562 
1 1 1 8   -20 18 o 388.315 23.117  185.700   21.574  193.085   24.458  159.815   45.789  395.043 25.786  343.341 57.255  51.70163       62.79354 
1 1 1 8   -20 19 o 182.507 19.148  41.139    8.3116  28.272    10.751  60.258    13.105  148.036 31.072  219.724 25.157  -71.68767      39.97961 
1 1 1 8   -20 20 o 129.363 27.272  21.497    8.2485  16.858    10.307  29.757    13.755  114.784 34.452  150.178 37.933  -35.39393      51.24347 
1 1 1 8   -20 21 o 323.717 22.489  129.747   17.466  113.435   22.551  154.200   27.612  298.865 31.740  348.099 33.260  -49.23380      45.97458 
1 1 1 8   -20 22 o 102.363 31.716  13.291    8.6439  14.542    11.316  11.538    13.393  108.713 36.522  104.849 39.246  3.864044       53.61052 
1 1 1 8   -20 23 o 118.777 40.944  17.523    14.236  0.0000    0.0000  17.523    14.236  ?       ?       118.777 40.944  0.000000       40.94426 
1 1 1 8   -20 24 o 190.574 25.482  46.144    11.430  54.406    21.972  43.079    13.384  197.083 46.867  181.648 31.670  15.43427       56.56437 
1 1 1 8   -20 25 o 189.151 24.476  45.445    10.915  29.081    14.053  70.330    17.330  145.805 39.116  232.503 31.699  -86.69795      50.34771 
1 1 1 8   -20 26 o 60.595  26.450  -0.8522   7.3044  -2.3634   9.1547  1.7952    12.117  65.215  28.989  81.837  34.875  -16.62220      45.35058 
1 1 1 8   -20 27 o 79.627  32.949  3.5969    10.331  3.5969    10.331  0.0000    0.0000  79.627  32.949  ?       ?       0.000000       32.94946 
1 1 1 8   -20 28 o 286.208 19.776  102.713   13.581  102.117   17.673  103.574   21.224  281.406 26.318  279.244 32.062  2.161560       41.48058 
1 1 1 8   -20 29 o 70.883  28.872  3.4359    7.7733  2.2904    11.729  4.3330    10.380  80.142  34.237  80.279  33.105  -0.1372757     47.62474 
1 1 1 8   -20 30 o 286.302 37.655  115.114   25.397  0.0000    0.0000  115.114   25.397  ?       ?       286.302 37.655  0.000000       37.65532 
1 1 1 8   -20 31 o 144.515 27.590  28.208    9.2751  22.642    12.513  34.996    13.818  124.540 38.083  155.131 37.346  -30.59113      53.33846 
1 1 1 8   -20 32 o 59.349  26.607  -2.0673   7.8855  -5.7336   10.387  2.9199    12.115  63.012  29.115  80.609  34.623  -17.59787      45.23768 
1 1 1 8   -19 0  o 297.653 27.779  109.808   19.732  109.808   19.732  0.0000    0.0000  297.653 27.779  ?       ?       0.000000       27.77946 
1 1 1 8   -19 1  o 125.684 19.258  19.657    5.6576  20.545    7.6168  18.562    8.4501  127.336 25.664  120.511 29.326  6.824997       38.96996 
1 1 1 8   -19 2  o 750.228 37.988  701.275   68.582  694.041   96.977  708.513   97.002  733.892 55.137  742.048 54.527  -8.156433      77.54512 
1 1 1 8   -19 3  o 263.487 26.928  85.832    16.889  0.0000    0.0000  85.832    16.889  ?       ?       263.487 26.928  0.000000       26.92758 
1 1 1 8   -19 4  o 414.695 23.226  210.307   23.160  213.011   32.667  207.573   32.841  414.701 32.897  409.136 33.542  5.564728       46.98207 
1 1 1 8   -19 5  o 602.723 20.996  442.501   30.505  453.562   43.115  431.414   43.165  607.582 29.481  592.238 30.290  15.34406       42.26846 
1 1 1 8   -19 6  f 309.189 18.738  116.524   13.922  112.106   15.913  130.935   28.740  302.704 21.924  323.393 37.506  -20.68936      43.44368 
1 1 1 8   -19 7  o 247.990 26.215  75.920    15.458  75.920    15.458  0.0000    0.0000  247.990 26.215  ?       ?       0.000000       26.21526 
1 1 1 8   -19 8  o 144.680 16.326  25.701    5.6032  19.851    7.4434  33.351    8.5119  125.336 25.468  164.106 22.041  -38.77052      33.68157 
1 1 1 8   -19 9  o 167.238 18.935  34.395    7.5106  28.138    10.128  42.039    11.195  149.112 29.179  183.812 25.949  -34.69981      39.04798 
1 1 1 8   -19 10 o 338.017 29.205  140.957   23.599  0.0000    0.0000  140.957   23.599  ?       ?       338.017 29.205  0.000000       29.20450 
1 1 1 8   -19 11 o 98.734  21.484  12.318    4.9751  21.545    7.5927  5.3763    6.5860  130.758 24.962  74.722  27.607  56.03587       37.21870 
1 1 1 8   -19 12 o 291.797 15.245  103.495   10.703  97.154    15.146  109.819   15.125  281.530 22.471  299.692 21.039  -18.16205      30.78266 
1 1 1 8   -19 13 f 368.978 24.218  166.869   21.454  166.869   21.454  0.0000    0.0000  368.978 24.218  ?       ?       0.000000       24.21779 
1 1 1 8   -19 14 o 667.328 22.894  543.845   36.830  586.046   48.268  485.031   56.982  690.369 29.025  623.826 38.015  66.54279       47.82890 
1 1 1 8   -19 15 o 224.979 18.551  61.957    9.9868  45.444    15.121  74.732    13.300  188.913 34.423  246.470 22.603  -57.55769      41.18071 
1 1 1 8   -19 16 o 715.509 54.203  662.826   92.934  0.0000    0.0000  662.826   92.934  ?       ?       715.509 54.203  0.000000       54.20268 
1 1 1 8   -19 17 o 284.511 16.676  98.724    11.404  101.644   13.809  92.461    20.224  288.068 19.979  271.750 31.403  16.31854       37.21975 
1 1 1 8   -19 18 o 261.638 17.448  83.681    10.958  74.988    14.924  93.853    16.143  245.812 25.518  275.542 24.523  -29.73021      35.39162 
1 1 1 8   -19 19 o 233.169 19.928  66.874    11.110  56.562    14.018  84.294    18.220  212.279 28.038  259.318 29.634  -47.03941      40.79593 
1 1 1 8   -19 20 o 379.145 22.546  177.009   20.544  177.009   20.544  0.0000    0.0000  379.145 22.546  ?       ?       0.000000       22.54632 
1 1 1 8   -19 21 o 306.962 17.789  115.425   13.126  103.294   21.301  122.852   16.667  285.914 31.374  315.514 22.018  -29.60089      38.32960 
1 1 1 8   -19 22 o 243.911 21.850  73.766    12.730  61.413    17.066  89.264    19.115  218.464 33.417  265.438 30.374  -46.97388      45.15886 
1 1 1 8   -19 23 o 271.894 34.451  95.361    22.107  0.0000    0.0000  95.361    22.107  ?       ?       271.894 34.451  0.000000       34.45054 
1 1 1 8   -19 24 o 422.647 21.144  221.147   21.506  205.635   28.717  240.956   32.452  402.632 29.753  435.032 31.104  -32.40005      43.04275 
1 1 1 8   -19 25 o 261.870 17.472  84.580    10.983  83.721    14.826  85.626    16.351  258.096 24.071  260.012 26.413  -1.915649      35.73646 
1 1 1 8   -19 26 o 103.905 32.207  14.002    8.9128  14.002    8.9128  0.0000    0.0000  103.905 32.207  ?       ?       0.000000       32.20699 
1 1 1 8   -19 27 o 218.853 19.822  59.893    10.360  78.795    16.745  48.172    13.186  246.960 28.614  192.108 29.362  54.85187       40.99810 
1 1 1 8   -19 28 o 104.540 29.995  14.556    7.9645  12.796    10.108  17.437    12.935  100.520 34.507  114.777 39.044  -14.25690      52.10728 
1 1 1 8   -19 29 o 152.014 38.007  32.717    13.910  0.0000    0.0000  32.717    13.910  ?       ?       152.014 38.007  0.000000       38.00716 
1 1 1 8   -19 30 o 176.465 24.982  40.646    10.346  49.812    13.970  29.512    15.397  191.904 31.225  141.365 42.031  50.53841       52.35982 
1 1 1 8   -19 31 o 192.645 18.789  46.986    8.6278  52.634    11.803  40.504    12.644  200.634 24.901  171.696 31.670  28.93730       40.28659 
1 1 1 8   -19 32 o 76.452  30.818  5.0657    8.7513  5.0657    8.7513  0.0000    0.0000  76.452  30.818  ?       ?       0.000000       30.81752 
1 1 1 8   -19 33 o 70.907  28.655  4.1217    7.5878  -5.0800   10.060  16.267    11.557  62.619  28.832  107.139 36.894  -44.52029      46.82355 
1 1 1 8   -18 0  o 481.104 18.715  281.664   21.697  275.298   28.577  290.327   33.338  474.121 25.055  485.900 28.545  -11.77942      37.98075 
1 1 1 8   -18 1  o 1034.12 41.124  1331.20   102.465 1368.37   144.926 1294.06   144.889 1032.84 58.359  1002.50 60.141  30.33405       83.80142 
1 1 1 8   -18 2  o 464.519 36.052  267.597   40.115  0.0000    0.0000  267.597   40.115  ?       ?       464.519 36.052  0.000000       36.05210 
1 1 1 8   -18 3  o 439.853 21.194  235.754   22.440  230.563   36.113  239.019   28.640  431.508 34.965  441.618 26.991  -10.11047      44.17060 
1 1 1 8   -18 4  o 471.818 22.204  271.356   25.221  271.202   32.208  271.601   40.554  470.211 28.506  468.317 36.148  1.894257       46.03550 
1 1 1 8   -18 5  o 566.736 26.282  392.585   35.861  363.189   45.773  439.307   57.707  542.393 35.145  594.673 40.435  -52.28076      53.57390 
1 1 1 8   -18 6  o 372.410 20.306  168.935   18.188  168.935   18.188  0.0000    0.0000  372.410 20.306  ?       ?       0.000000       20.30647 
1 1 1 8   -18 7  o 781.291 34.159  750.925   64.275  741.667   102.529 756.919   82.499  764.573 55.933  779.625 44.010  -15.05212      71.17116 
1 1 1 8   -18 8  o 238.848 14.911  69.357    8.5554  47.904    11.290  98.291    13.112  196.907 24.262  283.935 19.241  -87.02802      30.96544 
1 1 1 8   -18 9  o 291.740 27.594  104.797   19.204  0.0000    0.0000  104.797   19.204  ?       ?       291.740 27.594  0.000000       27.59363 
1 1 1 8   -18 10 o 176.322 17.111  38.044    7.1924  34.581    10.964  40.660    9.5294  166.009 28.375  181.537 22.205  -15.52821      36.03015 
1 1 1 8   -18 11 o 542.562 25.172  359.557   32.882  353.471   52.726  363.432   42.064  532.700 41.321  543.472 32.204  -10.77179      52.38773 
1 1 1 8   -18 12 o 747.615 36.411  690.366   65.521  690.366   65.521  0.0000    0.0000  747.615 36.411  ?       ?       0.000000       36.41053 
1 1 1 8   -18 13 o 323.911 15.131  127.398   11.800  126.754   16.464  128.078   16.920  322.164 21.287  323.763 21.774  -1.599182      30.45023 
1 1 1 8   -18 14 o 630.949 27.876  487.873   42.358  520.080   54.205  437.357   67.885  648.827 34.731  588.563 48.196  60.26343       59.40641 
1 1 1 8   -18 15 o 315.361 29.051  122.873   21.870  0.0000    0.0000  122.873   21.870  ?       ?       315.361 29.051  0.000000       29.05149 
1 1 1 8   -18 16 o 95.032  27.646  11.286    6.7229  7.0270    12.020  13.224    8.1099  94.222  36.702  102.942 30.479  -8.720413      47.70745 
1 1 1 8   -18 17 o 74.059  26.504  5.7402    6.0039  1.4944    8.3008  10.398    8.6944  70.678  29.415  94.816  32.013  -24.13802      43.47517 
1 1 1 8   -18 18 o 438.664 19.782  234.882   20.896  216.097   28.924  255.390   30.222  418.103 28.831  455.103 27.637  -37.00027      39.93758 
1 1 1 8   -18 19 o 382.810 25.931  180.791   23.824  180.791   23.824  0.0000    0.0000  382.810 25.931  ?       ?       0.000000       25.93134 
1 1 1 8   -18 20 o 203.114 18.742  50.724    9.0868  44.508    10.964  64.362    16.240  188.846 24.634  225.977 30.549  -37.13089      39.24404 
1 1 1 8   -18 21 o 83.217  29.977  7.3389    7.6944  2.0219    10.343  13.928    11.514  78.550  32.775  108.370 36.838  -29.82009      49.30712 
1 1 1 8   -18 22 o 211.224 27.773  56.225    13.820  0.0000    0.0000  56.225    13.820  ?       ?       211.224 27.773  0.000000       27.77275 
1 1 1 8   -18 23 o 277.991 17.953  94.903    11.984  90.875    15.387  101.115   19.108  270.252 23.827  283.507 28.294  -13.25443      36.99055 
1 1 1 8   -18 24 o 90.700  30.673  9.8166    7.9818  1.7154    10.003  24.019    13.244  76.225  32.046  134.483 38.708  -58.25729      50.25155 
1 1 1 8   -18 25 o 176.355 27.045  39.792    11.148  39.792    11.148  0.0000    0.0000  176.355 27.045  ?       ?       0.000000       27.04536 
1 1 1 8   -18 26 o 327.405 20.896  133.254   16.430  128.694   23.985  137.286   22.553  315.776 31.899  328.184 28.755  -12.40720      42.94635 
1 1 1 8   -18 27 o 236.079 18.158  69.143    10.270  70.329    12.270  66.369    18.766  236.758 21.708  222.812 36.121  13.94519       42.14238 
1 1 1 8   -18 28 o 72.026  30.841  0.8379    9.5577  0.0000    0.0000  0.8379    9.5577  ?       ?       72.026  30.841  0.000000       30.84127 
1 1 1 8   -18 29 o 146.217 26.010  27.998    8.8452  34.446    11.439  18.411    13.948  160.351 30.667  117.219 40.523  43.13224       50.81923 
1 1 1 8   -18 30 o 224.926 17.432  63.261    9.3922  67.064    12.702  58.673    13.951  228.580 23.344  210.915 28.097  17.66519       36.52922 
1 1 1 8   -18 31 o 129.924 33.828  23.752    10.713  23.752    10.713  0.0000    0.0000  129.924 33.828  ?       ?       0.000000       33.82805 
1 1 1 8   -18 32 o 241.045 19.528  73.853    11.267  68.386    13.587  85.885    20.157  228.257 25.068  247.626 34.666  -19.36926      42.78062 
1 1 1 8   -18 33 o 128.679 26.872  22.566    8.0784  21.091    9.7649  25.762    14.380  121.489 32.612  129.769 41.011  -8.280037      52.39724 
1 1 1 8   -17 0  o 92.957  24.469  10.908    5.5654  15.342    7.8364  6.3958    7.9052  110.049 29.067  81.673  30.233  28.37614       41.93957 
1 1 1 8   -17 1  o 599.460 44.388  448.719   63.784  0.0000    0.0000  448.719   63.784  ?       ?       599.460 44.388  0.000000       44.38774 
1 1 1 8   -17 2  o 219.561 12.772  58.523    6.7410  65.129    10.503  53.897    8.7902  230.914 19.009  210.127 17.486  20.78731       25.82794 
1 1 1 8   -17 3  o 581.387 23.429  411.783   32.818  426.052   46.455  397.568   46.367  588.834 32.808  568.395 33.944  20.43915       47.20775 
1 1 1 8   -17 4  o 461.306 19.289  258.621   21.434  252.075   30.266  265.207   30.360  453.780 27.760  465.636 27.124  -11.85608      38.81124 
1 1 1 8   -17 5  f 503.387 38.158  313.512   46.028  313.512   46.028  0.0000    0.0000  503.387 38.158  ?       ?       0.000000       38.15844 
1 1 1 8   -17 6  o 390.062 14.799  184.456   13.911  173.728   19.546  195.467   19.801  377.607 21.530  400.768 20.534  -23.16101      29.75227 
1 1 1 8   -17 7  o 330.389 17.793  132.695   14.140  111.639   22.466  146.507   18.196  300.586 31.422  346.613 21.856  -46.02713      38.27518 
1 1 1 8   -17 8  o 409.299 32.805  206.357   32.145  0.0000    0.0000  206.357   32.145  ?       ?       409.299 32.805  0.000000       32.80465 
1 1 1 8   -17 9  o 617.323 21.356  463.361   31.781  473.018   44.927  453.689   44.961  621.556 30.029  608.499 30.705  13.05713       42.94781 
1 1 1 8   -17 10 o 607.152 31.033  451.913   45.337  415.711   64.034  488.303   64.200  576.804 46.374  626.993 42.666  -50.18884      63.01556 
1 1 1 8   -17 11 o 171.139 19.679  36.004    7.9828  36.004    7.9828  0.0000    0.0000  171.139 19.679  ?       ?       0.000000       19.67855 
1 1 1 8   -17 12 f 346.323 18.086  145.843   15.069  147.820   19.469  142.889   23.801  347.836 23.318  340.793 29.210  7.043884       37.37567 
1 1 1 8   -17 13 o 516.271 23.117  324.899   28.740  374.417   36.828  247.776   45.961  553.163 27.665  445.038 43.325  108.1248       51.40430 
1 1 1 8   -17 14 o 1041.06 45.643  1352.36   114.438 1431.02   180.195 1299.19   148.150 1046.41 71.763  1007.38 61.204  39.02582       94.31768 
1 1 1 8   -17 15 o 519.974 39.300  336.246   48.969  0.0000    0.0000  336.246   48.969  ?       ?       519.974 39.300  0.000000       39.29976 
1 1 1 8   -17 16 o 686.639 30.838  579.515   50.990  552.782   65.155  621.762   81.908  666.164 40.707  702.109 48.622  -35.94415      63.41233 
1 1 1 8   -17 17 o 419.235 21.241  214.466   21.429  215.534   33.883  213.754   27.664  416.836 33.964  416.993 27.635  -0.1572571     43.78635 
1 1 1 8   -17 18 o 564.181 33.555  394.312   45.498  394.312   45.498  0.0000    0.0000  564.181 33.555  ?       ?       0.000000       33.55485 
1 1 1 8   -17 19 o 622.276 28.195  476.803   42.249  486.552   66.892  470.334   54.493  619.325 45.046  613.735 36.949  5.590393       58.26073 
1 1 1 8   -17 20 o 90.250  25.841  10.242    5.9173  15.056    7.8101  3.7542    9.0663  108.634 29.168  78.228  31.425  30.40615       42.87537 
1 1 1 8   -17 21 o 477.984 31.041  284.621   35.627  0.0000    0.0000  284.621   35.627  ?       ?       477.984 31.041  0.000000       31.04111 
1 1 1 8   -17 22 o 217.140 18.132  57.915    9.4186  57.866    12.093  57.991    15.017  215.771 23.599  214.206 29.848  1.565094       38.04992 
1 1 1 8   -17 23 o 198.036 17.695  48.260    8.3710  58.079    14.044  42.849    10.425  214.669 27.746  185.018 23.897  29.65114       36.61889 
1 1 1 8   -17 24 o 416.463 26.947  216.692   26.948  216.692   26.948  0.0000    0.0000  416.463 26.947  ?       ?       0.000000       26.94725 
1 1 1 8   -17 25 o 278.165 18.022  95.284    12.038  94.640    15.948  96.137    18.351  275.038 24.267  275.665 27.960  -0.6274109     37.02208 
1 1 1 8   -17 26 o 212.093 17.875  55.643    9.0676  56.922    12.701  54.312    12.949  212.039 25.311  206.572 26.581  5.467178       36.70407 
1 1 1 8   -17 27 o 215.182 31.939  60.495    16.090  0.0000    0.0000  60.495    16.090  ?       ?       215.182 31.939  0.000000       31.93913 
1 1 1 8   -17 28 o 200.743 22.630  50.991    10.777  50.661    14.377  51.415    16.280  196.090 31.431  195.231 35.862  0.8593292      47.68623 
1 1 1 8   -17 29 o 73.337  28.448  4.8963    7.1980  9.9615    9.4248  -2.1936   11.151  91.960  33.171  72.032  32.008  19.92720       46.09570 
1 1 1 8   -17 30 o 121.281 30.580  20.023    8.9506  26.383    11.149  8.4906    15.013  138.089 33.735  98.204  40.077  39.88531       52.38536 
1 1 1 8   -17 31 o 241.826 22.001  74.764    12.704  70.319    13.501  109.142   37.547  233.033 24.356  249.039 62.544  -16.00600      67.11893 
1 1 1 8   -17 32 o 129.988 26.002  22.651    7.8749  23.647    11.216  21.683    11.059  128.481 35.150  123.052 35.357  5.428696       49.85574 
1 1 1 8   -17 33 o 115.054 40.326  19.343    13.838  0.0000    0.0000  19.343    13.838  ?       ?       115.054 40.326  0.000000       40.32628 
1 1 1 8   -16 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -16 12 o 293.998 27.027  106.192   18.969  93.103    26.316  120.348   27.367  271.814 41.408  310.864 37.204  -39.05011      55.66625 
1 1 1 8   -16 13 o 561.778 19.686  383.414   26.658  405.669   37.744  361.264   37.656  576.215 27.209  543.289 28.812  32.92578       39.62920 
1 1 1 8   -16 14 o 1051.67 77.982  1454.67   196.585 0.0000    0.0000  1454.67   196.585 ?       ?       1051.67 77.982  0.000000       77.98170 
1 1 1 8   -16 15 o 758.442 33.366  707.029   60.946  717.123   97.051  700.456   78.313  753.284 53.718  750.278 43.420  3.005615       69.07188 
1 1 1 8   -16 16 o 507.435 26.852  315.156   32.778  301.775   46.073  328.870   46.642  492.747 39.049  514.979 37.778  -22.23169      54.33248 
1 1 1 8   -16 17 o 93.127  31.112  10.059    8.2135  10.059    8.2135  0.0000    0.0000  93.127  31.112  ?       ?       0.000000       31.11193 
1 1 1 8   -16 18 o 169.468 17.790  35.243    7.1702  32.093    8.8150  41.402    12.326  160.626 23.420  181.650 29.088  -21.02460      37.34476 
1 1 1 8   -16 19 f 383.461 19.711  179.341   18.186  176.389   28.330  181.411   23.718  377.325 31.384  384.299 25.712  -6.973511      40.57126 
1 1 1 8   -16 20 o 798.102 59.027  833.229   112.929 0.0000    0.0000  833.229   112.929 ?       ?       798.102 59.027  0.000000       59.02711 
1 1 1 8   -16 21 o 183.885 17.073  41.473    7.4930  39.195    10.434  43.899    10.767  177.073 25.111  187.767 24.323  -10.69379      34.95956 
1 1 1 8   -16 22 o 559.432 23.808  384.863   32.082  376.746   38.630  402.903   57.592  550.976 29.145  561.131 42.837  -10.15564      51.81126 
1 1 1 8   -16 23 o 93.894  28.115  11.071    6.8702  13.371    9.5621  8.6155    9.8775  104.187 33.500  91.768  33.825  12.41916       47.60715 
1 1 1 8   -16 24 o 171.248 29.698  37.561    11.833  37.561    11.833  0.0000    0.0000  171.248 29.698  ?       ?       0.000000       29.69819 
1 1 1 8   -16 25 o 186.112 20.448  43.091    9.0364  50.430    11.239  29.673    15.197  200.562 23.667  148.664 41.011  51.89816       47.34988 
1 1 1 8   -16 26 o 417.202 26.260  218.566   26.316  207.451   46.728  223.728   31.846  386.404 51.361  418.427 31.762  -32.02261      60.38849 
1 1 1 8   -16 27 o 163.467 29.727  34.846    11.300  19.408    18.673  43.766    14.193  126.360 46.520  182.021 33.534  -55.66111      57.34648 
1 1 1 8   -16 28 o 54.291  24.720  -3.9045   7.1250  1.3640    9.1186  -12.1635  11.417  71.828  30.418  61.067  28.942  10.76085       41.98692 
1 1 1 8   -16 29 o 107.794 25.134  15.262    6.4200  18.111    8.3793  11.213    9.9901  116.360 29.724  96.333  34.220  20.02654       45.32689 
1 1 1 8   -16 30 o 162.387 28.416  34.927    10.735  34.927    10.735  0.0000    0.0000  162.387 28.416  ?       ?       0.000000       28.41630 
1 1 1 8   -16 31 o 272.637 18.898  93.464    12.362  99.918    14.974  79.653    21.905  279.741 22.358  236.325 39.806  43.41588       45.65558 
1 1 1 8   -16 32 o 91.212  32.121  10.598    8.7864  20.040    12.995  2.6468    11.925  118.225 39.124  80.438  34.447  37.78767       52.12706 
1 1 1 8   -16 33 o 73.317  31.626  1.6023    10.191  22.989    16.787  -10.8774  12.824  123.173 44.290  65.060  30.787  58.11247       53.93930 
1 1 1 8   -16 34 f 162.036 26.657  35.474    10.066  50.621    18.046  28.634    12.127  181.027 42.092  139.433 35.833  41.59386       55.27867 
1 1 1 8   -15 0  o 161.908 26.363  32.717    9.9509  0.0000    0.0000  32.717    9.9509  ?       ?       161.908 26.363  0.000000       26.36346 
1 1 1 8   -15 1  o 332.795 17.607  134.556   14.096  133.722   22.820  135.071   17.924  329.962 28.939  332.768 22.442  -2.806000      36.62106 
1 1 1 8   -15 2  o 390.056 17.284  184.645   16.235  190.808   22.924  178.443   22.997  395.536 24.121  382.299 25.054  13.23651       34.77847 
1 1 1 8   -15 3  o 922.685 52.298  1062.15   116.022 1062.15   116.022 0.0000    0.0000  922.685 52.298  ?       ?       0.000000       52.29833 
1 1 1 8   -15 4  o 80.218  21.827  8.0612    4.3387  12.447    6.5965  4.7170    5.7600  99.495  26.846  70.142  25.835  29.35239       37.25775 
1 1 1 8   -15 5  o 301.610 15.813  110.405   11.474  98.185    18.602  117.910   14.578  282.732 27.604  311.298 19.495  -28.56644      33.79428 
1 1 1 8   -15 6  o 719.944 40.300  638.406   69.766  0.0000    0.0000  638.406   69.766  ?       ?       719.944 40.300  0.000000       40.29994 
1 1 1 8   -15 7  o 782.098 31.076  747.126   58.561  787.163   82.876  707.202   82.759  798.525 43.150  755.792 45.567  42.73242       62.75575 
1 1 1 8   -15 8  o 935.472 35.733  1072.39   80.552  1159.81   114.019 985.280   113.817 966.621 49.018  888.489 53.306  78.13147       72.41797 
1 1 1 8   -15 9  o 632.221 28.129  487.604   42.827  491.094   68.622  485.378   54.813  629.219 45.480  628.598 36.272  0.6205444      58.17312 
1 1 1 8   -15 10 o 378.842 23.484  174.973   21.373  174.973   21.373  0.0000    0.0000  378.842 23.484  ?       ?       0.000000       23.48361 
1 1 1 8   -15 11 o 516.690 20.356  324.308   25.342  391.588   35.996  258.187   35.685  566.677 26.384  458.583 32.441  108.0932       41.81523 
1 1 1 8   -15 12 o 504.724 23.783  310.277   28.899  285.456   36.773  350.365   46.734  482.362 31.754  533.291 36.519  -50.92957      48.39335 
1 1 1 8   -15 13 o 871.629 48.877  947.275   102.441 0.0000    0.0000  947.275   102.441 ?       ?       871.629 48.877  0.000000       48.87721 
1 1 1 8   -15 14 o 646.423 24.024  508.901   37.428  503.096   49.215  516.863   57.639  640.562 31.925  647.575 37.022  -7.012939      48.88560 
1 1 1 8   -15 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -15 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -15 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -15 18 f 370.930 21.807  167.961   19.442  154.817   27.120  181.859   27.886  353.730 32.106  384.081 30.320  -30.35092      44.15986 
1 1 1 8   -15 19 o 816.987 48.764  843.149   95.745  0.0000    0.0000  843.149   95.745  ?       ?       816.987 48.764  0.000000       48.76427 
1 1 1 8   -15 20 o 361.368 25.362  160.454   21.986  145.862   37.756  167.940   27.044  337.011 47.740  368.267 30.696  -31.25641      56.75674 
1 1 1 8   -15 21 o 452.166 25.508  251.325   27.733  258.234   38.712  244.041   39.748  454.562 35.559  440.889 37.705  13.67224       51.82713 
1 1 1 8   -15 22 o 200.761 17.367  49.410    8.3347  39.558    10.885  63.372    12.958  177.581 26.174  226.118 24.108  -48.53664      35.58461 
1 1 1 8   -15 23 o 243.007 21.986  72.933    12.759  72.933    12.759  0.0000    0.0000  243.007 21.986  ?       ?       0.000000       21.98577 
1 1 1 8   -15 24 o 329.136 17.751  132.633   14.053  134.023   23.204  131.827   17.660  326.788 29.737  326.739 22.526  0.4901123E-01  37.30560 
1 1 1 8   -15 25 o 121.796 24.446  18.973    6.9382  20.248    8.4688  16.370    12.100  124.993 28.675  114.582 37.744  10.41153       47.40126 
1 1 1 8   -15 26 o 418.276 39.113  228.819   39.040  0.0000    0.0000  228.819   39.040  ?       ?       418.276 39.113  0.000000       39.11348 
1 1 1 8   -15 27 o 235.543 17.738  68.545    10.013  64.536    15.283  71.560    13.253  224.336 28.889  238.762 23.288  -14.42569      37.10646 
1 1 1 8   -15 28 o 84.794  27.009  9.0092    6.2265  5.8055    7.3387  17.242    11.764  76.769  28.984  114.819 37.180  -38.05006      47.14195 
1 1 1 8   -15 29 o 298.386 29.862  115.580   21.223  115.580   21.223  0.0000    0.0000  298.386 29.862  ?       ?       0.000000       29.86234 
1 1 1 8   -15 30 o 164.393 21.869  34.493    8.4645  38.386    9.9875  24.567    15.947  172.336 24.711  131.741 43.329  40.59523       49.87997 
1 1 1 8   -15 31 o 155.817 21.857  31.225    7.9965  39.867    11.509  23.158    11.119  172.994 28.551  128.449 34.937  44.54526       45.11951 
1 1 1 8   -15 32 o 216.136 38.607  66.968    19.406  0.0000    0.0000  66.968    19.406  ?       ?       216.136 38.607  0.000000       38.60726 
1 1 1 8   -15 33 o 175.143 25.466  40.728    10.453  39.933    13.803  41.796    16.004  166.724 35.389  166.812 40.214  -0.8830261E-01 53.56768 
1 1 1 8   -15 34 o 92.946  31.578  11.681    8.4604  19.870    11.551  2.2014    12.427  116.145 36.762  79.744  34.659  36.40105       50.52423 
1 1 1 8   -14 0  o 215.907 14.920  56.674    7.7293  61.010    9.9174  49.966    12.336  223.638 18.535  201.078 26.021  22.56017       31.94717 
1 1 1 8   -14 1  f 764.643 25.874  711.512   47.695  683.683   67.398  739.429   67.505  746.203 37.532  776.582 36.104  -30.37885      52.07867 
1 1 1 8   -14 2  o 1009.69 72.378  1301.29   175.261 1301.29   175.261 0.0000    0.0000  1009.69 72.378  ?       ?       0.000000       72.37827 
1 1 1 8   -14 3  o 351.800 17.946  150.257   15.191  141.252   19.232  165.199   24.773  340.345 23.551  367.454 28.139  -27.10962      36.69398 
1 1 1 8   -14 4  o 190.419 16.613  44.217    7.5609  26.898    9.1860  80.598    13.313  146.490 26.967  256.914 21.666  -110.4243      34.59285 
1 1 1 8   -14 5  o 1060.11 59.064  1405.86   150.569 0.0000    0.0000  1405.86   150.569 ?       ?       1060.11 59.064  0.000000       59.06427 
1 1 1 8   -14 6  o 334.018 22.970  135.985   18.410  119.166   31.961  144.336   22.522  308.383 44.191  343.492 27.385  -35.10956      51.98793 
1 1 1 8   -14 7  o 749.905 25.333  683.784   45.798  668.705   64.753  698.877   64.784  738.731 36.420  755.493 35.619  -16.76202      50.94209 
1 1 1 8   -14 8  o 849.104 41.855  887.130   85.536  870.450   120.938 903.825   120.995 832.508 60.586  849.021 59.404  -16.51331      84.85040 
1 1 1 8   -14 9  o 329.026 21.875  131.868   17.277  131.868   17.277  0.0000    0.0000  329.026 21.875  ?       ?       0.000000       21.87450 
1 1 1 8   -14 10 o 523.063 22.756  332.614   28.667  383.447   36.689  252.931   45.935  560.867 27.176  451.710 42.626  109.1576       50.55199 
1 1 1 8   -14 11 o 247.692 13.379  74.412    7.9708  74.224    11.504  74.586    11.054  246.722 19.471  247.429 18.643  -0.7068634     26.95699 
1 1 1 8   -14 12 o 908.090 51.729  1027.48   112.939 0.0000    0.0000  1027.48   112.939 ?       ?       908.090 51.729  0.000000       51.72934 
1 1 1 8   -14 13 f 109.197 18.008  14.825    4.5821  11.398    5.8747  20.149    7.3217  95.141  25.185  126.595 24.843  -31.45387      35.37650 
1 1 1 8   -14 14 o 397.103 19.545  191.693   18.681  211.186   30.311  179.755   23.721  414.851 30.477  383.500 25.770  31.35086       39.91162 
1 1 1 8   -14 15 o 288.357 18.183  101.195   12.594  99.733    14.457  105.795   25.647  285.855 21.097  291.194 37.340  -5.339264      42.88754 
1 1 1 8   -14 16 o 494.038 28.767  298.921   34.163  298.921   34.163  0.0000    0.0000  494.038 28.767  ?       ?       0.000000       28.76734 
1 1 1 8   -14 17 o 588.161 26.204  422.537   37.115  421.941   47.324  423.490   59.822  585.540 33.618  583.196 42.786  2.343872       54.41351 
1 1 1 8   -14 18 o 308.520 20.035  116.093   14.842  106.549   20.754  126.083   21.235  293.663 29.680  320.120 27.750  -26.45731      40.63202 
1 1 1 8   -14 19 o 412.736 28.477  209.402   28.202  0.0000    0.0000  209.402   28.202  ?       ?       412.736 28.477  0.000000       28.47736 
1 1 1 8   -14 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -14 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -14 22 o 561.064 63.319  421.624   84.272  421.624   84.272  0.0000    0.0000  561.064 63.319  ?       ?       0.000000       63.31892 
1 1 1 8   -14 23 o 88.764  27.888  9.6497    6.6589  6.9635    8.6368  13.587    10.456  84.683  31.552  106.200 35.092  -21.51723      47.19110 
1 1 1 8   -14 24 o 81.908  26.666  8.0472    6.0472  7.4517    8.1012  8.7966    9.0876  84.475  30.714  90.478  32.580  -6.002548      44.77496 
1 1 1 8   -14 25 o 353.504 34.891  159.441   29.389  0.0000    0.0000  159.441   29.389  ?       ?       353.504 34.891  0.000000       34.89054 
1 1 1 8   -14 26 o 385.123 19.036  182.520   17.644  164.683   23.159  207.201   27.241  362.454 26.652  406.027 27.961  -43.57303      38.62814 
1 1 1 8   -14 27 o 165.937 19.744  34.398    7.7547  35.693    9.2284  31.287    14.305  167.973 23.390  151.951 38.848  16.02182       45.34615 
1 1 1 8   -14 28 o 208.424 28.014  55.848    13.740  55.848    13.740  0.0000    0.0000  208.424 28.014  ?       ?       0.000000       28.01436 
1 1 1 8   -14 29 o 395.209 21.789  195.574   20.709  179.077   30.331  209.980   28.343  368.344 34.509  403.816 29.271  -35.47202      45.25175 
1 1 1 8   -14 30 f 111.258 25.442  16.323    6.6847  12.316    8.0127  25.499    12.124  97.072  30.605  135.528 36.319  -38.45580      47.49488 
1 1 1 8   -14 31 o 132.117 38.322  24.899    12.935  0.0000    0.0000  24.899    12.935  ?       ?       132.117 38.322  0.000000       38.32224 
1 1 1 8   -14 32 f 167.912 23.677  36.733    9.3321  34.046    11.784  41.253    15.283  156.908 32.188  168.903 38.358  -11.99478      50.07399 
1 1 1 8   -14 33 o 128.345 26.273  22.236    7.8663  37.042    12.354  12.139    10.202  162.562 32.613  96.361  34.542  66.20164       47.50516 
1 1 1 8   -14 34 o 188.502 33.633  50.521    14.744  50.521    14.744  0.0000    0.0000  188.502 33.633  ?       ?       0.000000       33.63261 
1 1 1 8   -13 0  o 520.521 23.315  329.425   29.225  343.183   37.335  307.656   46.963  530.218 29.280  499.672 39.245  30.54617       48.96433 
1 1 1 8   -13 1  o 1166.97 65.600  1715.30   184.074 1715.30   184.074 0.0000    0.0000  1166.97 65.600  ?       ?       0.000000       65.60017 
1 1 1 8   -13 2  f 1334.49 57.685  2219.87   185.408 2286.25   294.957 2176.50   238.396 1321.60 93.038  1306.41 75.913  15.19421       120.0787 
1 1 1 8   -13 3  o 489.910 21.320  291.490   25.156  208.870   40.301  344.233   32.200  410.784 41.192  531.867 25.148  -121.0829      48.26160 
1 1 1 8   -13 4  o 585.176 34.563  419.382   48.612  451.060   84.238  403.565   59.524  598.982 59.018  571.610 43.459  27.37195       73.29276 
1 1 1 8   -13 5  o 493.314 30.630  297.468   36.300  0.0000    0.0000  297.468   36.300  ?       ?       493.314 30.630  0.000000       30.63030 
1 1 1 8   -13 6  o 1458.25 52.777  2637.70   185.501 2668.24   284.075 2614.99   244.930 1439.71 82.069  1436.65 70.836  3.059326       108.4117 
1 1 1 8   -13 7  o 1213.35 59.561  1840.77   173.939 1994.67   246.031 1686.99   245.943 1243.89 82.391  1136.25 90.401  107.6417       122.3138 
1 1 1 8   -13 8  o 802.540 44.149  794.044   85.210  794.044   85.210  0.0000    0.0000  802.540 44.149  ?       ?       0.000000       44.14882 
1 1 1 8   -13 9  o 486.875 22.101  288.047   25.910  352.202   41.805  248.030   33.017  536.553 32.424  450.304 30.551  86.24872       44.54996 
1 1 1 8   -13 10 o 572.336 23.400  398.127   32.265  389.247   39.014  417.342   57.392  564.935 28.699  581.952 41.114  -17.01630      50.13954 
1 1 1 8   -13 11 f 901.862 64.327  1025.81   139.140 0.0000    0.0000  1025.81   139.140 ?       ?       901.862 64.327  0.000000       64.32694 
1 1 1 8   -13 12 o 1050.30 41.083  1356.12   103.973 1294.28   146.980 1418.07   147.099 1015.57 60.218  1064.99 57.424  -49.41895      83.20871 
1 1 1 8   -13 13 o 319.151 16.837  123.661   12.927  121.173   20.871  125.210   16.466  314.358 27.786  320.589 21.397  -6.231323      35.06982 
1 1 1 8   -13 14 o 570.834 25.955  397.114   35.676  413.138   57.162  386.890   45.661  578.150 41.224  561.556 33.837  16.59363       53.33245 
1 1 1 8   -13 15 f 553.644 32.031  375.784   42.631  375.784   42.631  0.0000    0.0000  553.644 32.031  ?       ?       0.000000       32.03085 
1 1 1 8   -13 16 o 221.865 13.235  59.764    7.0566  66.238    8.4859  45.251    12.705  233.418 15.140  190.593 28.484  42.82509       32.25777 
1 1 1 8   -13 17 o 633.209 27.716  490.024   42.267  507.313   54.023  462.739   67.867  641.984 34.988  608.510 46.550  33.47333       58.23279 
1 1 1 8   -13 18 o 498.859 39.083  308.905   46.694  0.0000    0.0000  308.905   46.694  ?       ?       498.859 39.083  0.000000       39.08276 
1 1 1 8   -13 19 o 162.190 19.172  32.377    7.3622  38.818    10.990  27.134    9.9159  176.422 26.632  146.454 29.071  29.96780       39.42545 
1 1 1 8   -13 20 o 1000.04 45.072  1252.70   108.539 1302.56   172.460 1220.00   139.668 991.875 72.521  973.696 59.702  18.17950       93.93388 
1 1 1 8   -13 21 o 438.473 26.478  236.132   27.899  236.132   27.899  0.0000    0.0000  438.473 26.478  ?       ?       0.000000       26.47829 
1 1 1 8   -13 22 o 185.232 16.490  42.001    7.2971  37.353    8.5133  54.875    14.167  173.860 20.687  209.369 28.789  -35.50882      35.45148 
1 1 1 8   -13 23 o 167.020 19.711  34.489    7.7950  33.176    9.7839  36.769    12.898  162.413 25.815  169.395 32.723  -6.981796      41.68012 
1 1 1 8   -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -13 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -13 26 o 397.658 20.726  195.061   19.829  196.681   24.334  191.858   34.208  397.139 25.515  385.402 37.227  11.73734       45.13191 
1 1 1 8   -13 27 o 205.989 21.333  52.981    10.456  52.981    10.456  0.0000    0.0000  205.989 21.333  ?       ?       0.000000       21.33271 
1 1 1 8   -13 28 o 238.434 19.124  70.582    10.916  62.936    15.040  79.094    15.869  221.190 28.852  249.306 26.785  -28.11568      39.36858 
1 1 1 8   -13 29 o 122.123 24.188  19.335    6.8793  9.1026    8.6745  36.676    11.293  88.834  31.850  167.400 28.993  -78.56625      43.06988 
1 1 1 8   -13 30 o 113.855 33.723  17.532    9.9266  0.0000    0.0000  17.532    9.9266  ?       ?       113.855 33.723  0.000000       33.72290 
1 1 1 8   -13 31 o 225.085 22.645  64.731    12.139  82.982    16.067  40.460    18.528  252.464 26.768  164.299 45.267  88.16551       52.58956 
1 1 1 8   -13 32 o 197.897 23.854  50.841    11.167  55.867    15.608  45.570    15.985  201.353 33.268  177.865 38.355  23.48857       50.77224 
1 1 1 8   -13 33 o 74.400  31.208  3.1546    9.4527  3.1546    9.4527  0.0000    0.0000  74.400  31.208  ?       ?       0.000000       31.20770 
1 1 1 8   -13 34 o 140.206 29.628  27.379    9.7143  25.777    13.882  28.916    13.599  129.674 40.194  137.909 39.072  -8.235046      56.05508 
1 1 1 8   -12 0  o 698.698 30.091  595.402   50.639  594.586   65.676  596.599   79.524  695.723 39.261  694.045 47.751  1.677795       61.81884 
1 1 1 8   -12 1  o 799.591 47.502  791.088   91.285  791.088   91.285  0.0000    0.0000  799.591 47.502  ?       ?       0.000000       47.50209 
1 1 1 8   -12 2  o 262.120 12.631  83.260    7.9698  86.719    12.339  80.784    10.439  266.853 19.283  257.786 16.867  9.066376       25.61870 
1 1 1 8   -12 3  o 760.721 37.809  710.368   69.221  529.883   97.776  891.727   98.012  646.736 63.437  848.328 48.053  -201.5922      79.58200 
1 1 1 8   -12 4  o 981.168 56.004  1203.42   132.111 0.0000    0.0000  1203.42   132.111 ?       ?       981.168 56.004  0.000000       56.00431 
1 1 1 8   -12 5  o 574.282 21.060  400.494   29.149  400.677   38.343  400.243   44.868  573.152 27.793  571.727 32.642  1.425720       42.87128 
1 1 1 8   -12 6  o 428.709 17.898  222.990   18.484  225.537   26.115  220.434   26.165  430.079 25.262  425.109 25.613  4.970245       35.97528 
1 1 1 8   -12 7  o 529.921 39.200  346.199   49.795  346.199   49.795  0.0000    0.0000  529.921 39.200  ?       ?       0.000000       39.19981 
1 1 1 8   -12 8  o 833.050 34.739  849.495   69.714  1017.80   111.410 741.188   89.373  904.811 51.211  773.067 48.125  131.7443       70.27499 
1 1 1 8   -12 9  o 428.762 16.775  222.875   17.330  228.222   26.819  219.042   22.709  432.624 25.794  424.356 22.243  8.267487       34.06030 
1 1 1 8   -12 10 o 729.025 40.890  654.014   71.680  0.0000    0.0000  654.014   71.680  ?       ?       729.025 40.890  0.000000       40.89015 
1 1 1 8   -12 11 o 887.851 42.471  970.261   90.772  1009.89   126.941 928.798   129.850 897.971 58.879  858.734 63.073  39.23730       86.28407 
1 1 1 8   -12 12 o 572.037 25.483  398.245   35.104  394.477   44.789  404.247   56.522  567.801 32.814  572.633 41.159  -4.832458      52.63847 
1 1 1 8   -12 13 o 313.213 13.458  118.852   10.153  114.081   13.291  125.535   15.732  306.399 18.048  321.181 20.394  -14.78235      27.23300 
1 1 1 8   -12 14 o 560.709 32.447  384.936   43.735  384.936   43.735  0.0000    0.0000  560.709 32.447  ?       ?       0.000000       32.44704 
1 1 1 8   -12 15 f 324.419 19.619  128.054   15.294  132.128   21.513  123.891   21.747  328.354 27.387  317.650 28.666  10.70389       39.64564 
1 1 1 8   -12 16 o 476.595 21.989  276.381   25.233  283.130   40.631  272.144   32.193  479.422 35.353  471.670 28.403  7.751617       45.34896 
1 1 1 8   -12 17 o 720.272 52.049  651.625   89.898  0.0000    0.0000  651.625   89.898  ?       ?       720.272 52.049  0.000000       52.04885 
1 1 1 8   -12 18 o 466.406 21.859  264.939   24.545  264.645   31.161  265.419   39.840  464.859 27.894  463.383 35.892  1.475311       45.45667 
1 1 1 8   -12 19 o 483.275 25.840  285.594   30.038  305.158   42.192  265.485   42.775  496.861 35.405  462.203 38.688  34.65771       52.44367 
1 1 1 8   -12 20 o 666.734 73.538  590.339   116.406 590.339   116.406 0.0000    0.0000  666.734 73.538  ?       ?       0.000000       73.53764 
1 1 1 8   -12 21 o 243.292 17.718  72.246    10.335  83.659    15.372  62.829    13.963  260.634 24.725  225.244 26.163  35.39009       35.99752 
1 1 1 8   -12 22 o 369.253 18.474  166.217   16.416  147.566   22.063  189.348   24.571  346.002 26.617  392.328 26.090  -46.32632      37.27138 
1 1 1 8   -12 23 o 168.031 30.365  35.893    11.865  0.0000    0.0000  35.893    11.865  ?       ?       168.031 30.365  0.000000       30.36511 
1 1 1 8   -12 24 o 186.642 20.304  43.068    9.0015  38.358    11.856  49.478    13.832  173.774 29.300  197.706 29.913  -23.93199      41.87191 
1 1 1 8   -12 25 o 267.969 15.407  87.708    9.9254  84.435    13.319  91.794    14.884  261.513 21.280  272.288 22.853  -10.77496      31.22613 
1 1 1 8   -12 26 o 80.471  26.233  7.8161    5.8512  7.0591    7.1497  9.3514    10.182  80.681  28.917  93.800  34.382  -13.11939      44.92549 
1 1 1 8   -12 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -12 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -12 29 o 116.056 28.365  17.806    7.8791  26.232    11.262  9.7270    11.028  139.404 33.813  94.898  35.593  44.50558       49.09354 
1 1 1 8   -12 30 f 97.164  26.485  12.448    6.3815  11.430    8.7103  13.628    9.3760  95.104  32.042  102.193 33.199  -7.088509      46.13996 
1 1 1 8   -12 31 o 232.508 18.538  67.782    10.320  63.042    12.411  78.405    18.577  221.678 23.550  241.282 32.735  -19.60425      40.32634 
1 1 1 8   -12 32 o 314.239 24.982  128.085   18.797  131.453   23.556  122.182   31.187  311.946 31.719  283.735 47.185  28.21057       56.85532 
1 1 1 8   -12 33 o 205.448 32.449  58.437    15.561  61.085    17.052  45.256    38.047  207.839 35.242  153.887 63.411  53.95177       72.54585 
1 1 1 8   -12 34 o 81.383  30.766  7.6710    8.2753  14.515    11.560  0.4779    11.851  102.459 36.765  75.678  33.342  26.78085       49.63223 
1 1 1 8   -11 0  o 1066.15 77.403  1465.77   197.874 1465.77   197.874 0.0000    0.0000  1066.15 77.403  ?       ?       0.000000       77.40311 
1 1 1 8   -11 1  o 998.806 42.213  1230.41   101.562 1137.27   161.859 1290.90   130.435 941.514 71.748  1016.73 53.325  -75.21375      89.39447 
1 1 1 8   -11 2  o 136.850 13.629  22.879    4.4429  12.404    6.0580  35.072    6.5356  99.111  25.250  169.427 16.174  -70.31643      29.98640 
1 1 1 8   -11 3  o 326.062 27.589  130.437   21.515  0.0000    0.0000  130.437   21.515  ?       ?       326.062 27.589  0.000000       27.58942 
1 1 1 8   -11 4  o 445.262 20.322  241.063   21.788  245.666   27.761  233.679   35.160  448.531 25.744  435.622 33.694  12.90891       42.40333 
1 1 1 8   -11 5  o 845.489 33.416  876.524   68.075  847.328   96.237  905.763   96.309  824.183 48.581  853.119 46.941  -28.93628      67.55473 
1 1 1 8   -11 6  o 975.064 53.937  1193.25   126.475 1193.25   126.475 0.0000    0.0000  975.064 53.937  ?       ?       0.000000       53.93677 
1 1 1 8   -11 7  o 421.521 16.909  215.585   17.173  257.738   26.735  185.976   22.407  459.790 24.170  390.417 23.886  69.37354       33.98133 
1 1 1 8   -11 8  o 351.552 15.066  149.865   12.757  160.327   18.098  139.532   17.986  362.925 20.742  338.283 22.144  24.64154       30.34155 
1 1 1 8   -11 9  o 1004.39 43.329  1246.03   104.818 1265.39   165.055 1232.95   135.692 995.016 69.140  990.977 56.957  4.039063       89.57887 
1 1 1 8   -11 10 o 1177.09 56.936  1735.09   161.319 0.0000    0.0000  1735.09   161.319 ?       ?       1177.09 56.936  0.000000       56.93585 
1 1 1 8   -11 11 o 847.705 36.441  880.885   74.404  888.037   118.808 876.270   95.437  840.943 58.891  841.161 47.185  -0.2183838     75.46243 
1 1 1 8   -11 12 f 571.969 23.129  397.645   31.872  389.845   45.058  405.455   45.090  564.258 33.223  575.636 32.578  -11.37805      46.53098 
1 1 1 8   -11 13 o 1038.67 74.346  1378.37   185.195 1378.37   185.195 0.0000    0.0000  1038.67 74.346  ?       ?       0.000000       74.34574 
1 1 1 8   -11 14 o 453.451 19.244  249.568   21.020  268.731   37.787  240.981   25.294  468.013 33.668  444.945 23.632  23.06848       41.13363 
1 1 1 8   -11 15 o 321.454 14.715  125.282   11.389  132.144   15.993  118.221   16.223  329.539 20.200  311.424 21.714  18.11420       29.65651 
1 1 1 8   -11 16 o 867.662 62.183  953.365   129.394 0.0000    0.0000  953.365   129.394 ?       ?       867.662 62.183  0.000000       62.18320 
1 1 1 8   -11 17 o 570.757 26.272  397.477   36.105  427.984   57.981  378.156   46.142  587.859 41.113  554.491 34.642  33.36823       53.76191 
1 1 1 8   -11 18 o 597.131 30.682  437.076   44.083  445.900   62.051  428.084   62.640  598.716 43.219  586.009 44.611  12.70703       62.11313 
1 1 1 8   -11 19 o 595.989 30.041  435.557   43.085  438.220   49.442  427.153   87.832  596.344 34.489  574.546 64.430  21.79871       73.07963 
1 1 1 8   -11 20 o 546.165 26.965  365.181   35.445  365.181   35.445  0.0000    0.0000  546.165 26.965  ?       ?       0.000000       26.96467 
1 1 1 8   -11 21 o 478.289 20.916  278.848   24.093  274.051   28.813  290.000   43.929  473.080 25.320  482.487 38.020  -9.406189      45.67923 
1 1 1 8   -11 22 o 258.031 15.083  81.022    9.3552  76.139    10.880  94.875    18.326  249.645 18.176  276.813 27.799  -27.16812      33.21320 
1 1 1 8   -11 23 o 282.682 30.333  99.703    20.378  0.0000    0.0000  99.703    20.378  ?       ?       282.682 30.333  0.000000       30.33300 
1 1 1 8   -11 24 o 333.660 18.499  136.164   14.843  126.425   18.143  155.878   25.813  320.134 23.641  353.243 30.569  -33.10867      38.64363 
1 1 1 8   -11 25 o 208.601 15.604  53.267    7.8014  64.876    10.575  39.406    11.556  229.554 19.260  176.239 28.102  53.31561       34.06811 
1 1 1 8   -11 26 o 254.590 20.834  80.169    12.694  80.169    12.694  0.0000    0.0000  254.590 20.834  ?       ?       0.000000       20.83412 
1 1 1 8   -11 27 o 237.014 19.355  69.531    10.979  66.615    14.406  73.572    16.957  229.509 26.484  239.889 29.929  -10.37935      39.96447 
1 1 1 8   -11 28 o 201.997 17.540  50.513    8.4690  59.380    12.806  43.620    11.291  216.537 24.953  184.813 26.024  31.72379       36.05409 
1 1 1 8   -11 29 o 87.799  33.175  7.9399    9.6193  0.0000    0.0000  7.9399    9.6193  ?       ?       87.799  33.175  0.000000       33.17520 
1 1 1 8   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -11 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -11 32 o 104.332 35.989  14.629    10.999  14.629    10.999  0.0000    0.0000  104.332 35.989  ?       ?       0.000000       35.98909 
1 1 1 8   -11 33 o 159.388 28.609  34.508    10.604  47.243    14.623  20.383    15.400  182.933 34.373  118.493 42.444  64.43944       54.61659 
1 1 1 8   -11 34 o 137.605 39.754  29.020    13.945  0.0000    0.0000  29.020    13.945  ?       ?       137.605 39.754  0.000000       39.75350 
1 1 1 8   -10 0  o 694.390 30.199  590.138   50.506  588.810   64.668  592.213   80.872  690.484 38.951  688.003 49.010  2.481689       62.60270 
1 1 1 8   -10 1  o 553.297 20.964  372.376   27.953  280.191   36.580  501.766   43.338  477.317 31.927  640.548 28.092  -163.2306      42.52687 
1 1 1 8   -10 2  o 372.826 29.877  171.077   26.667  0.0000    0.0000  171.077   26.667  ?       ?       372.826 29.877  0.000000       29.87676 
1 1 1 8   -10 3  o 699.237 31.522  600.507   53.077  569.829   67.921  648.624   85.063  676.725 41.777  717.994 49.373  -41.26947      64.67641 
1 1 1 8   -10 4  o 356.346 17.412  154.386   14.935  169.512   19.007  129.974   24.145  372.812 21.204  324.194 31.236  48.61768       37.75309 
1 1 1 8   -10 5  o 882.797 38.138  964.284   81.091  943.804   105.016 994.531   127.622 865.478 50.479  880.649 60.392  -15.17169      78.71005 
1 1 1 8   -10 6  o 550.414 32.559  373.028   43.071  373.028   43.071  0.0000    0.0000  550.414 32.559  ?       ?       0.000000       32.55855 
1 1 1 8   -10 7  o 542.592 28.175  360.603   36.782  526.480   59.572  258.405   46.759  652.259 37.995  454.424 43.138  197.8346       57.48462 
1 1 1 8   -10 8  o 317.431 18.931  122.690   14.442  124.426   20.473  120.970   20.376  318.297 26.893  313.759 27.168  4.538574       38.22721 
1 1 1 8   -10 9  o 368.328 29.726  166.758   26.209  0.0000    0.0000  166.758   26.209  ?       ?       368.328 29.726  0.000000       29.72621 
1 1 1 8   -10 10 o 862.256 34.404  912.148   71.474  883.278   86.817  972.874   125.913 844.816 42.705  876.537 59.859  -31.72125      73.53123 
1 1 1 8   -10 11 o 916.548 35.719  1030.44   78.886  1007.90   138.736 1041.21   95.897  890.332 64.992  917.878 43.398  -27.54510      78.14959 
1 1 1 8   -10 12 o 457.840 25.723  255.610   28.318  255.610   28.318  0.0000    0.0000  457.840 25.723  ?       ?       0.000000       25.72292 
1 1 1 8   -10 13 o 929.033 40.226  1060.77   90.010  1050.88   143.590 1067.18   115.526 911.322 65.705  926.416 51.860  -15.09406      83.70520 
1 1 1 8   -10 14 o 468.979 21.610  267.278   24.401  270.160   31.010  262.593   39.542  470.556 27.416  462.178 35.715  8.377411       45.02420 
1 1 1 8   -10 15 o 149.854 21.179  27.763    7.4488  0.0000    0.0000  27.763    7.4488  ?       ?       149.854 21.179  0.000000       21.17889 
1 1 1 8   -10 16 o 628.494 24.825  480.787   37.594  492.957   53.074  468.531   53.259  633.907 34.814  617.651 35.871  16.25690       49.98728 
1 1 1 8   -10 17 o 129.874 19.541  20.905    5.9373  33.712    8.5536  8.9963    8.2481  165.207 21.991  90.185  31.162  75.02211       38.14081 
1 1 1 8   -10 18 o 370.297 16.433  166.439   14.654  169.706   20.536  163.050   20.917  372.957 22.918  365.382 23.842  7.574890       33.07090 
1 1 1 8   -10 19 o 616.298 35.718  468.444   52.917  468.444   52.917  0.0000    0.0000  616.298 35.718  ?       ?       0.000000       35.71795 
1 1 1 8   -10 20 o 476.517 25.737  277.748   29.498  282.969   41.180  272.247   42.275  478.042 35.945  468.256 37.714  9.785919       52.09959 
1 1 1 8   -10 21 o 252.538 16.638  77.691    10.088  88.091    14.919  68.931    13.692  267.880 23.300  236.525 24.324  31.35481       33.68302 
1 1 1 8   -10 22 o 402.537 33.938  201.447   32.674  0.0000    0.0000  201.447   32.674  ?       ?       402.537 33.938  0.000000       33.93760 
1 1 1 8   -10 23 o 108.592 25.078  15.015    6.4418  20.606    8.3142  6.6184    10.189  127.086 27.868  88.222  33.947  38.86419       43.92023 
1 1 1 8   -10 24 o 361.849 18.955  160.132   16.501  159.988   20.187  160.423   28.647  360.491 23.320  357.298 33.604  3.193634       40.90331 
1 1 1 8   -10 25 o 81.868  28.118  7.6622    6.7118  7.6622    6.7118  0.0000    0.0000  81.868  28.118  ?       ?       0.000000       28.11812 
1 1 1 8   -10 26 o 211.441 16.392  54.883    8.3021  60.600    9.8847  41.192    15.297  221.720 18.639  176.861 37.015  44.85936       41.44282 
1 1 1 8   -10 27 o 230.037 16.196  65.025    8.9374  65.213    10.685  64.587    16.309  229.478 19.470  224.180 30.959  5.298019       36.57204 
1 1 1 8   -10 28 o 134.861 35.086  24.408    11.531  0.0000    0.0000  24.408    11.531  ?       ?       134.861 35.086  0.000000       35.08618 
1 1 1 8   -10 29 o 174.574 17.491  37.911    7.2727  37.205    8.5323  39.789    13.907  171.815 21.006  172.072 34.677  -0.2567444     40.54324 
1 1 1 8   -10 30 o 70.875  27.197  4.7126    6.5280  -4.3232   8.5129  17.610    10.171  59.322  27.015  114.193 34.211  -54.87047      43.59168 
1 1 1 8   -10 31 o 211.426 29.271  59.177    14.540  59.177    14.540  0.0000    0.0000  211.426 29.271  ?       ?       0.000000       29.27097 
1 1 1 8   -10 32 o 178.646 24.121  41.606    10.138  42.523    14.267  40.670    14.408  173.845 35.202  169.118 36.369  4.727112       50.61517 
1 1 1 8   -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -10 34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   -9  0  o 751.903 27.072  691.796   49.063  672.948   69.444  710.580   69.326  736.145 39.216  757.115 38.050  -20.96954      54.64121 
1 1 1 8   -9  1  o 419.752 32.563  217.999   32.741  0.0000    0.0000  217.999   32.741  ?       ?       419.752 32.563  0.000000       32.56339 
1 1 1 8   -9  2  o 769.351 38.373  736.037   71.049  774.988   100.529 697.163   100.429 778.679 53.806  735.924 56.969  42.75476       78.36182 
1 1 1 8   -9  3  o 149.104 15.811  27.265    5.6047  24.815    7.9246  29.717    7.9280  140.653 24.210  154.709 21.832  -14.05576      32.60033 
1 1 1 8   -9  4  o 731.052 36.712  663.676   64.587  560.807   91.290  766.770   91.389  658.187 58.044  777.655 48.925  -119.4680      75.91351 
1 1 1 8   -9  5  o 268.583 24.911  88.856    15.969  88.856    15.969  0.0000    0.0000  268.583 24.911  ?       ?       0.000000       24.91073 
1 1 1 8   -9  6  o 215.166 13.211  56.281    6.8297  63.461    8.6695  44.535    11.088  228.199 15.834  189.405 24.847  38.79445       29.46390 
1 1 1 8   -9  7  o 223.472 12.282  60.632    6.6008  58.972    9.2345  62.366    9.4388  219.716 17.555  226.006 17.433  -6.290192      24.74064 
1 1 1 8   -9  8  o 324.797 20.540  128.779   16.024  0.0000    0.0000  128.779   16.024  ?       ?       324.797 20.540  0.000000       20.54022 
1 1 1 8   -9  9  o 597.491 26.602  436.650   38.277  438.606   48.883  433.548   61.540  596.341 34.095  588.944 43.591  7.396606       55.34109 
1 1 1 8   -9  10 o 381.205 16.541  176.442   15.187  172.716   18.157  185.120   27.712  376.637 20.040  388.005 29.811  -11.36826      35.92105 
1 1 1 8   -9  11 o 639.407 46.348  509.803   71.061  509.803   71.061  0.0000    0.0000  639.407 46.348  ?       ?       0.000000       46.34812 
1 1 1 8   -9  12 o 354.021 23.349  152.905   19.844  151.623   24.266  155.493   34.480  351.552 28.844  353.156 41.215  -1.604218      50.30589 
1 1 1 8   -9  13 o 848.196 36.770  882.627   75.117  890.109   96.284  870.991   120.076 847.389 47.251  831.475 60.225  15.91351       76.54922 
1 1 1 8   -9  14 o 280.616 14.532  95.512    9.8115  93.297    23.637  95.973    10.784  273.818 36.678  281.157 15.953  -7.339294      39.99758 
1 1 1 8   -9  15 o 673.667 48.455  563.403   78.280  0.0000    0.0000  563.403   78.280  ?       ?       673.667 48.455  0.000000       48.45468 
1 1 1 8   -9  16 o 478.372 22.197  278.273   25.566  284.567   41.166  274.321   32.619  481.010 35.704  473.802 28.650  7.208252       45.77767 
1 1 1 8   -9  17 o 399.706 21.854  194.501   21.008  189.586   29.464  199.585   29.963  392.852 31.325  403.207 31.019  -10.35504      44.08448 
1 1 1 8   -9  18 o 586.200 32.928  421.916   46.414  421.916   46.414  0.0000    0.0000  586.200 32.928  ?       ?       0.000000       32.92826 
1 1 1 8   -9  19 o 90.027  25.711  10.113    5.8653  5.9710    10.441  12.022    7.0897  87.935  34.220  98.174  28.340  -10.23886      44.43150 
1 1 1 8   -9  20 o 696.588 28.285  593.965   47.468  599.963   66.823  587.855   67.442  695.342 39.974  687.882 40.794  7.460083       57.11451 
1 1 1 8   -9  21 o 948.572 71.970  1188.54   163.587 0.0000    0.0000  1188.54   163.587 ?       ?       948.572 71.970  0.000000       71.97014 
1 1 1 8   -9  22 o 464.564 21.840  263.543   24.426  246.369   37.948  275.692   31.917  444.897 35.628  473.434 28.050  -28.53665      45.34530 
1 1 1 8   -9  23 o 266.139 19.243  86.684    12.281  85.858    16.252  87.783    18.750  263.415 25.889  265.352 29.782  -1.936951      39.46145 
1 1 1 8   -9  24 o 232.511 19.921  66.468    11.075  66.468    11.075  0.0000    0.0000  232.511 19.921  ?       ?       0.000000       19.92131 
1 1 1 8   -9  25 f 99.965  22.993  12.760    5.4333  15.290    6.5916  7.3965    9.5966  109.212 25.470  88.030  33.164  21.18263       41.81565 
1 1 1 8   -9  26 f 201.459 17.122  49.928    8.2487  53.582    10.143  42.792    14.174  207.944 20.470  181.576 33.569  26.36835       39.31814 
1 1 1 8   -9  27 o 263.062 25.946  87.100    16.264  0.0000    0.0000  87.100    16.264  ?       ?       263.062 25.946  0.000000       25.94568 
1 1 1 8   -9  28 o 287.715 19.626  102.662   13.551  96.358    19.069  109.092   19.259  274.303 29.246  292.939 27.555  -18.63602      40.18222 
1 1 1 8   -9  29 o 319.781 21.507  127.907   16.508  156.716   23.636  100.473   23.065  349.844 28.224  275.043 35.568  74.80069       45.40566 
1 1 1 8   -9  30 o 235.258 29.024  72.221    16.136  72.221    16.136  0.0000    0.0000  235.258 29.024  ?       ?       0.000000       29.02398 
1 1 1 8   -9  31 o 145.459 26.749  27.993    9.0475  36.155    12.696  19.570    12.897  162.165 33.536  118.688 38.961  43.47710       51.40688 
1 1 1 8   -9  32 o 231.921 21.863  68.933    12.097  63.319    16.476  75.499    17.818  214.764 32.817  235.266 32.216  -20.50157      45.98713 
1 1 1 8   -9  33 o 77.404  32.549  3.5510    10.323  0.0000    0.0000  3.5510    10.323  ?       ?       77.404  32.549  0.000000       32.54890 
1 1 1 8   -9  34 o 104.815 30.604  15.509    8.2250  13.900    11.502  17.193    11.766  100.739 36.601  108.902 37.235  -8.163078      52.21200 
1 1 1 8   -8  0  o 382.041 22.791  178.690   20.926  0.0000    0.0000  178.690   20.926  ?       ?       382.041 22.791  0.000000       22.79129 
1 1 1 8   -8  1  o 192.328 12.993  45.017    5.9976  42.883    9.8845  46.261    7.5454  186.165 22.445  194.546 16.212  -8.381851      27.68785 
1 1 1 8   -8  2  o 376.036 16.471  172.042   14.917  188.282   27.251  165.094   17.824  390.253 29.134  367.627 20.160  22.62573       35.42860 
1 1 1 8   -8  3  o 164.945 11.419  33.094    4.5192  30.946    8.3739  33.977    5.3680  157.662 22.649  166.900 13.436  -9.238159      26.33428 
1 1 1 8   -8  4  o 379.526 22.794  176.510   20.789  176.510   20.789  0.0000    0.0000  379.526 22.794  ?       ?       0.000000       22.79354 
1 1 1 8   -8  5  o 448.611 19.821  245.533   21.414  335.998   30.603  158.747   29.974  523.608 24.275  356.109 35.330  167.4983       42.86573 
1 1 1 8   -8  6  o 102.702 13.095  12.985    3.1731  11.543    4.2135  14.875    4.8229  95.773  18.895  109.031 19.013  -13.25759      26.80515 
1 1 1 8   -8  7  o 306.893 19.772  115.094   14.572  0.0000    0.0000  115.094   14.572  ?       ?       306.893 19.772  0.000000       19.77250 
1 1 1 8   -8  8  o 332.502 16.798  134.546   13.441  129.136   16.944  143.727   22.074  324.839 21.730  341.562 26.989  -16.72244      34.64936 
1 1 1 8   -8  9  o 182.270 11.499  40.361    5.0341  40.691    7.2353  40.051    7.0087  182.389 16.614  180.995 16.211  1.394073       23.21232 
1 1 1 8   -8  10 o 594.927 29.860  434.653   42.751  447.475   61.799  422.887   59.202  598.231 43.078  581.778 42.442  16.45215       60.47332 
1 1 1 8   -8  11 o 793.851 57.482  801.393   109.421 801.393   109.421 0.0000    0.0000  793.851 57.482  ?       ?       0.000000       57.48230 
1 1 1 8   -8  12 o 286.981 15.169  99.989    10.472  97.678    13.088  104.099   17.458  283.136 19.262  291.430 25.056  -8.293701      31.60383 
1 1 1 8   -8  13 f 561.847 25.113  384.566   33.978  385.541   43.336  383.009   54.742  560.937 32.135  556.502 41.033  4.434753       52.11874 
1 1 1 8   -8  14 o 591.875 43.101  433.219   61.166  0.0000    0.0000  433.219   61.166  ?       ?       591.875 43.101  0.000000       43.10119 
1 1 1 8   -8  15 o 388.280 21.554  183.395   20.125  188.148   28.389  178.594   28.534  391.860 30.242  381.528 31.252  10.33258       43.48857 
1 1 1 8   -8  16 o 434.312 20.384  229.180   21.314  231.243   34.400  227.894   27.154  433.992 33.081  432.187 26.147  1.805084       42.16632 
1 1 1 8   -8  17 o 674.191 38.635  559.783   62.621  559.783   62.621  0.0000    0.0000  674.191 38.635  ?       ?       0.000000       38.63480 
1 1 1 8   -8  18 o 824.377 36.923  836.214   73.299  849.118   116.846 827.841   94.121  818.511 59.537  814.908 48.054  3.602661       76.51048 
1 1 1 8   -8  19 o 546.532 24.983  364.474   32.876  349.597   41.651  389.062   53.547  533.252 32.508  560.159 39.856  -26.90729      51.43151 
1 1 1 8   -8  20 f 297.532 22.754  108.327   16.221  0.0000    0.0000  108.327   16.221  ?       ?       297.532 22.754  0.000000       22.75434 
1 1 1 8   -8  21 o 430.114 20.643  225.457   21.374  228.951   26.669  219.182   35.738  432.330 25.666  420.167 35.565  12.16339       43.85931 
1 1 1 8   -8  22 o 350.370 19.939  149.814   16.796  167.432   25.624  136.542   22.241  368.299 29.054  332.661 27.951  35.63782       40.31587 
1 1 1 8   -8  23 o 164.649 20.355  33.528    7.9191  36.199    9.6624  28.063    13.821  170.389 24.166  147.250 38.465  23.13873       45.42613 
1 1 1 8   -8  24 o 265.550 23.113  87.045    14.671  82.843    16.212  106.041   34.469  258.146 26.384  281.813 52.597  -23.66660      58.84323 
1 1 1 8   -8  25 o 359.911 17.809  158.454   15.427  157.430   20.621  159.756   23.248  356.809 24.079  358.332 27.074  -1.522797      36.23251 
1 1 1 8   -8  26 o 45.665  21.934  -10.0341  7.0318  0.0000    0.0000  -10.0341  7.0318  ?       ?       45.665  21.934  0.000000       21.93357 
1 1 1 8   -8  27 o 339.574 18.416  141.982   15.041  140.280   18.340  145.479   26.287  335.801 22.757  336.788 32.742  -0.9867859     39.87415 
1 1 1 8   -8  28 o 85.524  27.026  9.1647    6.2448  10.547    8.7078  7.7005    8.9605  93.480  32.030  86.107  32.127  7.373238       45.36619 
1 1 1 8   -8  29 o 149.726 31.982  29.930    11.209  29.930    11.209  0.0000    0.0000  149.726 31.982  ?       ?       0.000000       31.98211 
1 1 1 8   -8  30 o 149.762 32.406  30.351    11.376  32.874    12.256  14.654    30.572  155.419 33.641  129.357 55.269  26.06200       64.70218 
1 1 1 8   -8  31 o 75.690  28.348  6.0986    6.9896  4.6576    9.9062  7.5273    9.8634  79.714  32.546  85.940  33.311  -6.225029      46.57093 
1 1 1 8   -8  32 o 156.583 34.850  34.689    12.835  0.0000    0.0000  34.689    12.835  ?       ?       156.583 34.850  0.000000       34.84964 
1 1 1 8   -8  33 o 355.043 24.176  164.312   20.599  176.998   28.472  150.379   29.838  356.934 33.430  321.160 39.301  35.77325       51.59580 
1 1 1 8   -8  34 o 177.839 23.205  41.676    9.7255  35.822    13.047  48.996    14.589  156.353 35.392  184.912 33.930  -28.55943      49.02933 
1 1 1 8   -7  0  o 227.191 12.781  62.737    6.9819  68.986    10.789  58.235    9.1579  237.331 18.988  218.180 17.534  19.15076       25.84535 
1 1 1 8   -7  1  o 280.727 14.651  95.868    9.8954  93.966    12.445  99.137    16.317  277.249 18.702  283.673 24.052  -6.424377      30.46748 
1 1 1 8   -7  2  o 167.451 14.987  34.296    5.9948  30.832    8.5101  37.709    8.4460  157.212 23.111  174.729 20.406  -17.51712      30.83031 
1 1 1 8   -7  3  o 503.369 28.847  312.921   34.910  312.921   34.910  0.0000    0.0000  503.369 28.847  ?       ?       0.000000       28.84736 
1 1 1 8   -7  4  o 390.517 13.920  185.176   13.103  231.558   18.742  140.830   18.326  435.964 17.845  338.788 22.534  97.17554       28.74405 
1 1 1 8   -7  5  o 257.415 14.073  80.600    8.7126  81.751    10.942  78.604    14.402  258.699 17.624  252.386 23.922  6.313400       29.71368 
1 1 1 8   -7  6  o 387.938 30.693  186.754   28.512  0.0000    0.0000  186.754   28.512  ?       ?       387.938 30.693  0.000000       30.69279 
1 1 1 8   -7  7  o 162.934 13.049  32.375    5.0901  31.890    6.4127  33.200    8.3685  161.173 16.723  163.573 21.728  -2.400436      27.41837 
1 1 1 8   -7  8  o 190.426 13.079  44.144    5.9766  42.200    9.8644  45.272    7.5124  184.596 22.606  192.410 16.326  -7.813782      27.88482 
1 1 1 8   -7  9  o 48.272  18.481  1.9172    3.0095  -0.1610   4.1411  4.2434    4.3811  47.488  20.317  63.614  22.655  -16.12579      30.43029 
1 1 1 8   -7  10 o 211.157 22.226  54.903    11.161  54.903    11.161  0.0000    0.0000  211.157 22.226  ?       ?       0.000000       22.22563 
1 1 1 8   -7  11 o 284.684 15.355  98.491    10.514  104.158   17.406  95.235    13.193  291.221 24.999  279.316 19.691  11.90512       31.82277 
1 1 1 8   -7  12 o 547.564 24.723  365.783   32.599  351.444   41.501  388.883   52.674  534.707 32.299  560.246 39.191  -25.53888      50.78574 
1 1 1 8   -7  13 o 826.221 89.208  911.434   175.126 0.0000    0.0000  911.434   175.126 ?       ?       826.221 89.208  0.000000       89.20834 
1 1 1 8   -7  14 o 839.264 41.373  868.101   83.571  879.506   118.131 856.674   118.244 836.066 58.902  824.581 59.803  11.48444       83.93996 
1 1 1 8   -7  15 o 790.049 39.043  766.995   74.239  803.484   104.897 730.377   105.082 802.061 54.495  763.111 57.460  38.95001       79.19209 
1 1 1 8   -7  16 o 556.800 40.714  382.592   54.351  382.592   54.351  0.0000    0.0000  556.800 40.714  ?       ?       0.000000       40.71400 
1 1 1 8   -7  17 o 1104.09 54.423  1524.08   144.619 1535.80   204.297 1512.31   204.749 1088.65 78.253  1079.44 79.117  9.206909       111.2790 
1 1 1 8   -7  18 o 370.014 18.223  166.359   16.228  156.541   20.318  183.658   26.971  358.088 23.634  386.938 29.085  -28.84991      37.47671 
1 1 1 8   -7  19 o 887.528 64.592  1010.92   137.454 0.0000    0.0000  1010.92   137.454 ?       ?       887.528 64.592  0.000000       64.59211 
1 1 1 8   -7  20 o 649.353 32.677  518.605   51.063  474.059   71.542  564.867   72.906  613.852 48.672  672.196 45.188  -58.34387      66.41489 
1 1 1 8   -7  21 o 821.146 40.590  838.861   80.218  819.867   92.168  898.193   162.895 807.375 47.495  811.551 84.371  -4.175537      96.82038 
1 1 1 8   -7  22 o 212.953 16.778  55.381    8.5563  59.030    11.927  51.512    12.281  218.849 22.914  203.745 25.526  15.10350       34.30183 
1 1 1 8   -7  23 o 150.120 24.427  28.264    8.5489  28.264    8.5489  0.0000    0.0000  150.120 24.427  ?       ?       0.000000       24.42723 
1 1 1 8   -7  24 o 519.259 27.379  333.413   34.202  314.000   47.051  355.164   49.804  497.533 39.495  529.464 39.241  -31.93100      55.67530 
1 1 1 8   -7  25 o 390.421 22.584  187.880   21.196  189.806   28.744  185.585   31.379  388.989 30.861  382.933 34.305  6.055695       46.14350 
1 1 1 8   -7  26 o 279.770 21.372  96.833    14.326  113.995   26.308  89.598    17.081  296.650 37.575  267.182 26.843  29.46857       46.17819 
1 1 1 8   -7  27 o 181.647 17.583  40.825    7.6145  36.956    9.0859  49.955    13.956  171.394 22.501  196.836 30.342  -25.44211      37.77517 
1 1 1 8   -7  28 o 200.809 20.131  50.346    9.6279  58.068    12.871  40.538    14.507  213.798 25.435  173.906 35.747  39.89235       43.87254 
1 1 1 8   -7  29 o 346.417 32.506  156.885   26.868  156.885   26.868  0.0000    0.0000  346.417 32.506  ?       ?       0.000000       32.50610 
1 1 1 8   -7  30 f 119.426 27.464  18.968    7.7529  14.973    10.280  24.236    11.806  106.441 34.776  132.227 36.015  -25.78654      50.06490 
1 1 1 8   -7  31 o 231.156 35.613  73.775    19.237  0.0000    0.0000  73.775    19.237  ?       ?       231.156 35.613  0.000000       35.61300 
1 1 1 8   -7  32 o 275.221 22.223  97.223    14.640  99.059    19.239  94.696    22.567  271.563 29.835  258.562 37.222  13.00073       47.70337 
1 1 1 8   -7  33 o 176.684 22.262  40.680    9.2857  41.048    11.937  40.116    14.777  172.833 29.676  164.639 37.955  8.194443       48.17932 
1 1 1 8   -7  34 o 52.000  24.090  -4.6730   7.1804  -4.6730   7.1804  0.0000    0.0000  52.000  24.090  ?       ?       0.000000       24.09003 
1 1 1 8   -6  0  o 293.460 14.759  104.760   10.423  96.418    17.112  109.680   13.142  279.298 25.665  299.692 18.250  -20.39447      31.49242 
1 1 1 8   -6  1  o 177.844 12.311  38.498    5.2530  35.976    8.8203  39.884    6.5392  170.309 21.963  180.659 15.132  -10.35004      26.67069 
1 1 1 8   -6  2  o 136.690 13.889  22.887    4.5197  22.887    4.5197  0.0000    0.0000  136.690 13.889  ?       ?       0.000000       13.88861 
1 1 1 8   -6  3  o 380.456 13.390  175.679   12.280  195.329   16.120  148.510   18.955  400.605 16.704  347.938 22.689  52.66721       28.17445 
1 1 1 8   -6  4  o 330.853 18.984  133.689   15.100  136.801   21.395  130.600   21.315  332.787 26.858  324.951 27.425  7.836304       38.38584 
1 1 1 8   -6  5  o 241.431 14.050  70.930    8.1542  0.0000    0.0000  70.930    8.1542  ?       ?       241.431 14.050  0.000000       14.05039 
1 1 1 8   -6  6  o 64.969  17.681  5.3006    2.8469  7.1180    3.7894  2.9458    4.3135  75.174  20.375  58.369  22.179  16.80474       30.11680 
1 1 1 8   -6  7  o 547.116 24.506  367.252   32.287  375.387   41.137  354.203   52.103  550.479 31.080  529.658 41.067  20.82111       51.50215 
1 1 1 8   -6  8  f 449.127 20.448  246.363   22.114  231.501   35.917  255.436   28.064  430.579 34.849  455.849 25.603  -25.26953      43.24300 
1 1 1 8   -6  9  o 87.379  22.841  9.6650    4.8715  9.6650    4.8715  0.0000    0.0000  87.379  22.841  ?       ?       0.000000       22.84114 
1 1 1 8   -6  10 o 460.402 21.256  258.744   23.563  256.528   38.249  260.099   29.913  454.093 35.164  460.037 27.053  -5.944122      44.36597 
1 1 1 8   -6  11 o 243.180 13.720  71.849    8.0221  75.726    13.421  69.695    10.006  248.334 22.634  239.009 17.462  9.324829       28.58709 
1 1 1 8   -6  12 o 593.644 34.696  434.548   49.509  0.0000    0.0000  434.548   49.509  ?       ?       593.644 34.696  0.000000       34.69562 
1 1 1 8   -6  13 o 737.717 36.692  669.899   65.144  688.207   92.106  651.576   92.148  740.727 51.832  719.825 53.405  20.90198       74.42234 
1 1 1 8   -6  14 o 744.169 32.813  677.857   58.807  725.309   94.195  647.548   75.281  762.272 51.486  723.610 43.290  38.66132       67.26720 
1 1 1 8   -6  15 o 574.310 33.850  404.221   46.725  401.592   57.157  409.519   81.129  570.195 41.812  569.161 59.941  1.034058       73.08301 
1 1 1 8   -6  16 o 610.066 30.758  454.789   45.155  477.386   65.004  433.717   62.773  621.330 43.612  591.884 44.250  29.44672       62.12926 
1 1 1 8   -6  17 o 482.859 22.497  283.652   26.154  288.841   42.081  280.385   33.385  484.294 36.254  478.829 29.016  5.464355       46.43567 
1 1 1 8   -6  18 o 449.208 21.590  245.571   23.345  254.758   37.495  239.755   29.834  454.768 34.406  442.605 28.064  12.16251       44.40008 
1 1 1 8   -6  19 o 176.789 26.264  38.898    10.870  0.0000    0.0000  38.898    10.870  ?       ?       176.789 26.264  0.000000       26.26426 
1 1 1 8   -6  20 o 56.273  21.375  2.7063    4.0059  2.8311    4.9480  2.4690    6.8245  60.781  23.584  67.414  27.200  -6.633350      36.00045 
1 1 1 8   -6  21 o 195.474 17.485  46.733    8.1646  41.080    10.731  54.505    12.582  181.824 25.115  209.855 25.347  -28.03130      35.68298 
1 1 1 8   -6  22 o 425.842 25.243  222.434   25.836  222.434   25.836  0.0000    0.0000  425.842 25.243  ?       ?       0.000000       25.24350 
1 1 1 8   -6  23 o 310.680 19.857  118.085   14.816  105.384   19.488  135.481   22.808  291.456 28.041  330.532 28.871  -39.07635      40.24749 
1 1 1 8   -6  24 o 469.279 25.871  271.891   29.197  278.346   40.008  264.536   42.706  470.280 35.500  456.413 39.135  13.86703       52.83763 
1 1 1 8   -6  25 o 113.918 33.648  16.609    9.8939  0.0000    0.0000  16.609    9.8939  ?       ?       113.918 33.648  0.000000       33.64811 
1 1 1 8   -6  26 o 376.544 20.516  174.770   18.580  183.875   27.745  167.366   25.019  381.652 30.361  364.908 28.628  16.74405       41.72987 
1 1 1 8   -6  27 o 314.106 17.415  121.381   13.155  125.244   15.847  112.818   23.592  317.834 20.766  295.328 33.691  22.50644       39.57665 
1 1 1 8   -6  28 o 268.681 27.051  91.935    17.308  91.935    17.308  0.0000    0.0000  268.681 27.051  ?       ?       0.000000       27.05124 
1 1 1 8   -6  29 o 112.700 25.824  16.675    6.8755  13.801    9.2142  20.286    10.328  102.972 32.862  122.466 33.818  -19.49339      47.15517 
1 1 1 8   -6  30 o 133.066 24.631  23.115    7.6214  26.822    9.7800  17.383    12.162  141.515 29.580  113.693 37.856  27.82170       48.04173 
1 1 1 8   -6  31 o 258.431 35.782  92.397    21.727  0.0000    0.0000  92.397    21.727  ?       ?       258.431 35.782  0.000000       35.78217 
1 1 1 8   -6  32 o 199.532 20.202  50.838    9.5978  48.884    12.104  54.146    15.752  191.744 26.885  196.514 34.458  -4.770370      43.70521 
1 1 1 8   -6  33 o 206.090 20.628  54.737    10.126  53.805    12.568  56.462    17.095  200.239 26.659  196.234 37.449  4.004639       45.96897 
1 1 1 8   -6  34 o 51.297  23.209  -2.3828   6.1589  -3.6474   6.2052  81.357    50.496  49.280  22.674  170.955 71.944  -121.6746      75.43288 
1 1 1 8   -5  0  o 387.735 15.784  182.822   14.744  177.985   20.850  187.661   20.853  381.047 22.768  391.457 22.155  -10.41064      31.76856 
1 1 1 8   -5  1  o 812.363 49.476  843.974   96.573  843.974   96.573  0.0000    0.0000  812.363 49.476  ?       ?       0.000000       49.47563 
1 1 1 8   -5  2  o 214.697 12.092  56.003    6.2425  67.632    7.8916  36.561    10.204  235.772 13.926  170.984 25.498  64.78879       29.05273 
1 1 1 8   -5  3  o 396.887 16.400  191.637   15.681  201.196   22.224  182.160   22.128  405.229 22.809  385.235 23.910  19.99417       33.04408 
1 1 1 8   -5  4  o 768.048 38.360  737.909   70.905  816.718   144.077 712.722   81.451  766.855 78.948  749.727 45.210  17.12860       90.97683 
1 1 1 8   -5  5  o 438.536 25.416  236.408   26.794  0.0000    0.0000  236.408   26.794  ?       ?       438.536 25.416  0.000000       25.41626 
1 1 1 8   -5  6  o 189.249 12.240  43.567    5.5623  45.166    9.2648  42.666    6.9553  191.443 20.357  186.828 15.562  4.615387       25.62382 
1 1 1 8   -5  7  o 299.651 16.741  109.465   12.063  107.048   18.037  111.420   16.226  294.374 25.635  301.148 22.480  -6.774841      34.09516 
1 1 1 8   -5  8  o 219.042 15.677  58.552    8.2356  58.552    8.2356  0.0000    0.0000  219.042 15.677  ?       ?       0.000000       15.67719 
1 1 1 8   -5  9  o 416.518 19.665  211.753   19.719  222.482   32.154  205.286   24.965  423.312 31.693  408.579 25.435  14.73230       40.63679 
1 1 1 8   -5  10 o 200.887 15.060  49.220    7.2510  48.728    10.174  49.727    10.336  198.810 21.542  200.837 21.660  -2.027374      30.54818 
1 1 1 8   -5  11 o 267.710 24.008  88.129    15.352  0.0000    0.0000  88.129    15.352  ?       ?       267.710 24.008  0.000000       24.00807 
1 1 1 8   -5  12 o 544.081 27.879  362.636   36.499  358.765   51.576  366.519   51.658  537.017 40.070  542.973 39.681  -5.955383      56.39357 
1 1 1 8   -5  13 o 788.593 39.033  767.639   74.083  746.848   104.734 788.457   104.803 768.399 56.860  790.604 55.256  -22.20435      79.28622 
1 1 1 8   -5  14 o 253.708 16.559  78.272    10.087  77.493    14.130  79.082    14.406  251.495 23.545  254.046 23.764  -2.551712      33.45267 
1 1 1 8   -5  15 o 146.008 21.109  26.381    7.2250  26.381    7.2250  0.0000    0.0000  146.008 21.109  ?       ?       0.000000       21.10857 
1 1 1 8   -5  16 o 323.376 19.031  127.140   14.792  117.507   20.554  137.488   21.303  309.543 27.800  335.234 26.538  -25.69077      38.43315 
1 1 1 8   -5  17 o 342.184 19.753  142.433   16.249  139.093   22.682  145.955   23.289  336.797 28.153  345.051 28.203  -8.254242      39.84967 
1 1 1 8   -5  18 o 129.771 25.826  21.212    7.8065  0.0000    0.0000  21.212    7.8065  ?       ?       129.771 25.826  0.000000       25.82572 
1 1 1 8   -5  19 o 339.330 19.715  140.227   16.082  106.425   22.038  178.733   23.521  293.214 31.631  382.169 25.641  -88.95532      40.71859 
1 1 1 8   -5  20 o 338.641 20.625  139.860   16.782  104.497   22.849  181.287   24.730  289.921 33.245  384.464 26.812  -94.54358      42.70925 
1 1 1 8   -5  21 o 80.455  26.632  7.5361    6.0213  7.5361    6.0213  0.0000    0.0000  80.455  26.632  ?       ?       0.000000       26.63152 
1 1 1 8   -5  22 o 151.955 18.272  28.459    6.5689  32.418    8.0739  20.706    11.298  161.800 21.177  127.426 35.440  34.37390       41.28533 
1 1 1 8   -5  23 o 303.560 19.566  112.744   14.263  116.955   19.073  107.402   21.483  307.674 25.918  293.354 30.792  14.32056       40.24833 
1 1 1 8   -5  24 o 422.200 37.607  226.051   37.932  0.0000    0.0000  226.051   37.932  ?       ?       422.200 37.607  0.000000       37.60720 
1 1 1 8   -5  25 f 89.875  23.197  10.316    5.0671  14.591    6.5985  4.1713    7.9107  106.552 25.906  75.037  29.611  31.51472       39.34370 
1 1 1 8   -5  26 o 389.949 19.956  187.323   18.725  193.354   22.832  174.935   32.723  394.397 24.094  367.703 37.381  26.69333       44.47356 
1 1 1 8   -5  27 o 395.451 33.309  201.546   31.505  201.546   31.505  0.0000    0.0000  395.451 33.309  ?       ?       0.000000       33.30888 
1 1 1 8   -5  28 o 285.065 22.386  101.849   15.283  109.225   18.945  88.108    25.859  292.810 27.108  252.301 44.055  40.50832       51.72714 
1 1 1 8   -5  29 o 344.657 22.218  149.375   18.389  136.587   23.910  167.889   28.769  323.488 30.995  356.389 33.842  -32.90125      45.89103 
1 1 1 8   -5  30 o 148.230 36.114  30.700    12.803  0.0000    0.0000  30.700    12.803  ?       ?       148.230 36.114  0.000000       36.11400 
1 1 1 8   -5  31 o 113.339 25.919  17.218    6.9376  14.935    9.0364  20.497    10.827  104.497 32.436  120.499 35.092  -16.00198      47.78674 
1 1 1 8   -5  32 o 304.766 22.499  119.644   16.437  122.434   20.790  114.991   26.846  302.383 28.827  279.862 40.945  22.52081       50.07464 
1 1 1 8   -5  33 o 60.961  24.907  2.5241    5.8063  2.5241    5.8063  0.0000    0.0000  60.961  24.907  ?       ?       0.000000       24.90657 
1 1 1 8   -4  0  o 428.444 25.604  225.472   26.363  225.472   26.363  0.0000    0.0000  428.444 25.604  ?       ?       0.000000       25.60367 
1 1 1 8   -4  1  o 112.144 16.898  15.607    4.4332  19.306    5.4773  8.5829    7.5485  124.645 18.784  87.081  29.822  37.56473       35.24516 
1 1 1 8   -4  2  o 139.163 8.3719  23.496    2.7997  29.197    4.0914  18.476    3.8394  154.939 11.010  122.800 13.155  32.13917       17.15437 
1 1 1 8   -4  3  o 165.056 10.241  33.085    4.0609  34.037    4.7961  30.674    7.6322  167.244 11.957  157.408 20.576  9.835968       23.79777 
1 1 1 8   -4  4  o 473.177 23.175  274.070   26.393  0.0000    0.0000  274.070   26.393  ?       ?       473.177 23.175  0.000000       23.17452 
1 1 1 8   -4  5  o 421.107 17.261  215.885   17.511  211.721   24.742  220.063   24.786  415.157 24.798  423.414 24.350  -8.256897      34.75462 
1 1 1 8   -4  6  o 265.806 13.999  85.914    8.9516  89.252    14.987  84.063    11.161  269.235 23.286  262.338 17.727  6.897125       29.26579 
1 1 1 8   -4  7  o 280.209 24.312  96.824    16.284  96.824    16.284  0.0000    0.0000  280.209 24.312  ?       ?       0.000000       24.31205 
1 1 1 8   -4  8  o 451.798 20.578  249.472   22.386  254.697   28.379  240.866   36.423  454.874 25.949  438.997 34.647  15.87735       43.28726 
1 1 1 8   -4  9  o 321.419 15.997  125.767   12.374  134.345   20.536  120.876   15.505  330.011 25.985  314.226 20.552  15.78494       33.12997 
1 1 1 8   -4  10 o 138.136 19.437  23.668    6.3032  0.0000    0.0000  23.668    6.3032  ?       ?       138.136 19.437  0.000000       19.43728 
1 1 1 8   -4  11 o 153.746 14.012  28.876    5.1439  31.909    7.5026  26.187    7.0662  160.804 19.739  145.261 20.737  15.54271       28.62994 
1 1 1 8   -4  12 o 561.822 25.574  385.802   34.597  435.298   55.886  355.047   44.053  591.973 39.327  536.279 34.204  55.69415       52.12020 
1 1 1 8   -4  13 o 156.383 14.647  29.863    5.4656  28.917    7.5085  30.929    7.9712  152.941 20.880  158.173 21.425  -5.231766      29.91635 
1 1 1 8   -4  14 o 361.962 28.902  160.657   25.047  160.657   25.047  0.0000    0.0000  361.962 28.902  ?       ?       0.000000       28.90246 
1 1 1 8   -4  15 o 734.088 36.468  661.120   64.428  638.268   90.979  684.108   91.251  714.871 53.094  741.020 51.324  -26.14911      73.84514 
1 1 1 8   -4  16 o 716.505 35.665  629.486   61.500  447.236   86.670  814.318   87.282  594.294 61.285  811.694 44.713  -217.4000      75.86223 
1 1 1 8   -4  17 o 529.585 39.471  346.428   50.103  0.0000    0.0000  346.428   50.103  ?       ?       529.585 39.471  0.000000       39.47136 
1 1 1 8   -4  18 o 545.371 32.956  365.380   43.189  373.991   73.667  360.871   53.312  542.609 57.089  539.345 41.256  3.263855       70.43565 
1 1 1 8   -4  19 o 649.917 26.947  516.105   42.189  419.001   53.464  676.364   68.683  581.829 38.274  739.645 38.597  -157.8164      54.35643 
1 1 1 8   -4  20 o 386.738 34.650  185.400   32.009  185.400   32.009  0.0000    0.0000  386.738 34.650  ?       ?       0.000000       34.64963 
1 1 1 8   -4  21 o 363.196 25.125  161.800   21.895  127.001   26.635  234.320   38.451  318.999 35.168  433.738 37.075  -114.7399      51.10098 
1 1 1 8   -4  22 f 464.739 24.911  264.880   27.848  168.713   38.034  376.011   40.887  364.060 44.176  551.769 30.816  -187.7086      53.86224 
1 1 1 8   -4  23 o 499.876 38.589  314.943   46.210  0.0000    0.0000  314.943   46.210  ?       ?       499.876 38.589  0.000000       38.58944 
1 1 1 8   -4  24 o 226.364 18.010  62.881    9.7615  58.702    12.679  68.962    15.296  217.106 24.625  234.691 27.518  -17.58443      36.92706 
1 1 1 8   -4  25 o 377.650 22.386  176.087   20.318  168.359   27.263  185.742   30.474  365.434 31.199  382.846 33.301  -17.41202      45.63309 
1 1 1 8   -4  26 o 545.784 43.377  393.598   56.686  393.598   56.686  0.0000    0.0000  545.784 43.377  ?       ?       0.000000       43.37684 
1 1 1 8   -4  27 o 60.764  23.879  2.8237    5.1253  13.949    7.2864  -8.0708   7.2106  103.400 28.347  48.721  23.064  54.67912       36.54512 
1 1 1 8   -4  28 o 123.741 23.299  19.724    6.7049  20.681    8.3574  17.996    11.232  125.263 28.304  116.375 36.168  8.888191       45.92709 
1 1 1 8   -4  29 o 165.762 40.674  38.850    16.153  0.0000    0.0000  38.850    16.153  ?       ?       165.762 40.674  0.000000       40.67431 
1 1 1 8   -4  30 o 226.859 19.490  64.808    10.571  62.441    13.068  69.289    17.981  219.731 25.083  225.656 34.066  -5.925537      42.30408 
1 1 1 8   -4  31 o 205.319 19.161  53.401    9.3883  51.436    11.457  57.420    16.381  198.647 24.401  202.939 34.678  -4.291199      42.40271 
1 1 1 8   -4  32 o 56.348  23.710  1.1663    5.4830  1.1663    5.4830  0.0000    0.0000  56.348  23.710  ?       ?       0.000000       23.70983 
1 1 1 8   -4  33 o 50.489  21.400  0.6791    4.5198  -2.4181   5.0898  12.229    9.8291  46.093  20.951  95.249  33.932  -49.15627      39.87867 
1 1 1 8   -3  0  o 203.128 20.286  50.698    9.8155  50.698    9.8155  0.0000    0.0000  203.128 20.286  ?       ?       0.000000       20.28636 
1 1 1 8   -3  1  o 268.662 12.380  87.573    8.0085  123.915   11.583  54.294    11.085  319.340 15.067  209.939 22.206  109.4009       26.83509 
1 1 1 8   -3  2  o 262.982 12.055  83.895    7.6336  83.607    10.781  84.183    10.810  261.875 17.147  262.781 17.133  -0.9059753     24.23919 
1 1 1 8   -3  3  o 571.081 32.726  403.305   44.931  0.0000    0.0000  403.305   44.931  ?       ?       571.081 32.726  0.000000       32.72582 
1 1 1 8   -3  4  o 673.571 24.205  555.008   39.297  573.300   51.740  530.073   60.409  681.477 31.534  651.651 38.570  29.82635       49.82009 
1 1 1 8   -3  5  o 111.456 10.956  15.179    2.9100  12.612    4.7241  16.749    3.6941  100.000 20.263  116.813 13.338  -16.81319      24.25838 
1 1 1 8   -3  6  o 277.834 23.964  95.103    15.917  95.103    15.917  0.0000    0.0000  277.834 23.964  ?       ?       0.000000       23.96445 
1 1 1 8   -3  7  o 879.839 38.549  969.625   81.686  999.669   104.735 922.971   130.515 883.319 49.309  830.485 65.628  52.83392       82.08770 
1 1 1 8   -3  8  o 497.543 23.454  303.574   28.093  345.522   45.555  277.832   35.686  525.380 36.136  472.977 31.431  52.40295       47.89230 
1 1 1 8   -3  9  o 74.395  15.093  6.9581    2.6181  6.6511    3.9471  7.1992    3.4984  73.079  21.161  75.456  19.169  -2.376915      28.55271 
1 1 1 8   -3  10 o 641.302 47.264  523.368   72.662  0.0000    0.0000  523.368   72.662  ?       ?       641.302 47.264  0.000000       47.26373 
1 1 1 8   -3  11 o 72.985  15.175  6.6976    2.5866  5.2312    3.9744  7.7751    3.4067  66.622  21.613  78.446  18.321  -11.82355      28.33376 
1 1 1 8   -3  12 o 434.091 23.104  230.035   24.125  233.341   34.085  226.717   34.152  434.794 32.711  428.379 33.283  6.415497       46.66672 
1 1 1 8   -3  13 o 395.646 23.517  190.998   22.362  190.998   22.362  0.0000    0.0000  395.646 23.517  ?       ?       0.000000       23.51718 
1 1 1 8   -3  14 o 150.213 14.622  27.560    5.2356  20.089    7.1141  36.387    7.7329  126.512 24.173  172.247 18.906  -45.73575      30.68847 
1 1 1 8   -3  15 o 250.140 16.523  76.073    9.9221  50.100    13.735  104.424   14.349  200.796 29.186  292.778 20.429  -91.98175      35.62545 
1 1 1 8   -3  16 o 516.187 38.640  328.490   47.803  0.0000    0.0000  328.490   47.803  ?       ?       516.187 38.640  0.000000       38.63983 
1 1 1 8   -3  17 o 533.551 27.189  347.518   34.907  207.091   48.879  493.683   49.867  405.089 51.115  634.713 32.653  -229.6235      60.65429 
1 1 1 8   -3  18 o 656.004 32.990  528.318   52.079  339.161   72.990  724.493   74.332  514.913 59.827  765.405 40.368  -250.4922      72.17282 
1 1 1 8   -3  19 o 187.168 22.931  43.239    10.146  43.239    10.146  0.0000    0.0000  187.168 22.931  ?       ?       0.000000       22.93127 
1 1 1 8   -3  20 o 314.151 22.957  120.791   17.291  98.103    20.200  182.984   33.445  281.427 30.203  383.508 36.565  -102.0807      47.42598 
1 1 1 8   -3  21 o 235.481 16.766  67.626    9.4691  44.651    12.430  99.398    14.617  188.964 28.100  284.944 21.404  -95.98080      35.32381 
1 1 1 8   -3  22 o 457.772 36.681  262.063   40.200  0.0000    0.0000  262.063   40.200  ?       ?       457.772 36.681  0.000000       36.68112 
1 1 1 8   -3  23 o 318.249 20.131  124.105   15.388  88.595    20.457  170.387   23.354  265.225 32.635  371.317 26.221  -106.0921      41.86373 
1 1 1 8   -3  24 o 349.237 22.144  150.252   18.574  112.018   24.646  200.517   28.258  296.681 35.087  400.727 29.414  -104.0467      45.78543 
1 1 1 8   -3  25 o 359.190 26.505  161.032   22.823  128.902   27.805  227.376   39.955  316.134 37.139  418.901 39.993  -102.7668      54.57770 
1 1 1 8   -3  26 o 326.096 34.669  137.411   26.876  137.411   26.876  0.0000    0.0000  326.096 34.669  ?       ?       0.000000       34.66888 
1 1 1 8   -3  27 o 149.337 22.141  28.264    7.7414  19.564    9.5400  45.039    13.247  121.359 32.080  185.912 30.575  -64.55210      44.31657 
1 1 1 8   -3  28 o 243.195 33.484  78.162    19.138  0.0000    0.0000  78.162    19.138  ?       ?       243.195 33.484  0.000000       33.48398 
1 1 1 8   -3  29 o 40.507  18.297  -1.8667   3.8094  -1.0918   4.3040  -4.6688   8.1844  45.350  20.032  57.366  26.263  -12.01607      33.03054 
1 1 1 8   -3  30 o 210.185 20.031  55.934    10.042  48.961    12.023  72.015    18.259  193.243 26.466  229.575 33.967  -36.33165      43.06008 
1 1 1 8   -3  31 o 151.810 23.012  30.076    8.1700  30.076    8.1700  0.0000    0.0000  151.810 23.012  ?       ?       0.000000       23.01219 
1 1 1 8   -3  32 o 159.606 19.536  32.738    7.3709  34.217    8.5920  28.618    14.344  161.605 22.643  136.690 40.551  24.91469       46.44413 
1 1 1 8   -3  33 o 79.468  22.770  8.4385    4.5927  9.1986    5.3074  6.1725    9.1635  82.704  24.698  79.230  31.673  3.474182       40.16469 
1 1 1 8   -2  0  o 510.814 16.746  316.964   20.624  335.602   27.073  291.192   31.835  524.598 21.422  487.063 27.181  37.53494       34.60782 
1 1 1 8   -2  1  o 303.039 14.401  111.529   10.506  108.117   17.311  113.518   13.219  296.673 24.385  305.218 18.019  -8.545258      30.31994 
1 1 1 8   -2  2  o 463.002 22.536  261.838   25.115  0.0000    0.0000  261.838   25.115  ?       ?       463.002 22.536  0.000000       22.53622 
1 1 1 8   -2  3  o 124.655 8.7647  18.877    2.6209  19.024    3.0411  18.454    5.1675  125.003 10.164  121.963 18.098  3.039513       20.75701 
1 1 1 8   -2  4  o 267.511 11.831  86.797    7.6222  94.296    10.805  79.369    10.754  278.299 16.152  255.030 17.573  23.26898       23.86806 
1 1 1 8   -2  5  o 832.625 41.274  869.640   82.709  875.869   95.120  850.335   167.459 830.448 47.644  769.161 92.003  61.28668       103.6073 
1 1 1 8   -2  6  o 422.787 24.057  219.378   24.454  219.378   24.454  0.0000    0.0000  422.787 24.057  ?       ?       0.000000       24.05748 
1 1 1 8   -2  7  o 316.604 15.166  121.948   11.558  123.791   14.460  118.687   19.235  318.313 18.901  310.016 25.937  8.297302       32.09365 
1 1 1 8   -2  8  o 390.080 21.218  186.283   19.907  197.005   28.167  175.584   28.137  398.642 29.476  375.586 31.315  23.05533       43.00529 
1 1 1 8   -2  9  f 247.587 22.580  75.494    13.348  0.0000    0.0000  75.494    13.348  ?       ?       247.587 22.580  0.000000       22.57979 
1 1 1 8   -2  10 o 150.605 10.592  27.581    3.8265  29.604    4.7660  23.914    6.4187  155.806 12.783  138.816 19.706  16.98967       23.48842 
1 1 1 8   -2  11 o 885.995 44.185  984.779   94.213  1051.07   133.239 918.491   133.237 899.541 61.726  835.897 66.572  63.64441       90.78534 
1 1 1 8   -2  12 o 614.880 44.707  472.745   65.913  472.745   65.913  0.0000    0.0000  614.880 44.707  ?       ?       0.000000       44.70743 
1 1 1 8   -2  13 f 191.474 14.642  44.634    6.7172  41.667    9.3029  47.867    9.7092  184.044 21.332  197.533 20.665  -13.48911      29.69968 
1 1 1 8   -2  14 o 418.168 22.414  212.857   22.545  207.937   31.794  217.833   31.974  411.453 32.265  421.317 31.667  -9.863556      45.20855 
1 1 1 8   -2  15 f 626.254 45.219  485.851   67.907  0.0000    0.0000  485.851   67.907  ?       ?       626.254 45.219  0.000000       45.21901 
1 1 1 8   -2  16 o 333.151 19.070  134.944   15.274  82.254    21.234  191.438   21.987  257.033 35.137  396.426 23.073  -139.3920      42.03515 
1 1 1 8   -2  17 o 178.665 15.177  38.918    6.4845  28.315    8.6828  52.289    9.7509  150.672 24.727  206.702 19.781  -56.02995      31.66520 
1 1 1 8   -2  18 o 610.158 30.959  456.503   45.456  296.146   63.567  624.306   65.026  482.296 55.610  711.100 38.015  -228.8036      67.36229 
1 1 1 8   -2  19 o 178.017 23.085  39.194    9.6878  39.194    9.6878  0.0000    0.0000  178.017 23.085  ?       ?       0.000000       23.08470 
1 1 1 8   -2  20 o 520.558 27.050  332.075   33.879  229.462   46.862  444.430   49.036  425.993 46.310  599.940 33.995  -173.9468      57.44807 
1 1 1 8   -2  21 o 412.742 26.881  209.422   26.640  205.397   43.626  211.816   33.641  401.989 45.766  412.878 34.052  -10.88849      57.04424 
1 1 1 8   -2  22 o 158.187 27.314  31.573    10.054  0.0000    0.0000  31.573    10.054  ?       ?       158.187 27.314  0.000000       27.31398 
1 1 1 8   -2  23 o 259.097 18.883  82.313    11.731  68.729    15.310  101.629   18.256  234.480 27.571  285.965 26.754  -51.48460      38.41765 
1 1 1 8   -2  24 o 586.326 31.926  431.391   45.022  306.944   61.423  575.880   66.184  477.419 54.251  669.478 41.147  -192.0587      68.09040 
1 1 1 8   -2  25 o 220.466 26.803  61.322    13.973  61.322    13.973  0.0000    0.0000  220.466 26.803  ?       ?       0.000000       26.80295 
1 1 1 8   -2  26 o 291.278 21.150  105.416   14.772  78.959    18.849  147.529   23.781  247.075 32.378  340.706 29.192  -93.63095      43.59490 
1 1 1 8   -2  27 o 258.400 34.464  87.870    20.964  0.0000    0.0000  87.870    20.964  ?       ?       258.400 34.464  0.000000       34.46414 
1 1 1 8   -2  28 o 230.726 19.815  66.611    10.931  47.356    13.246  107.706   19.351  189.920 29.875  289.074 28.081  -99.15401      41.00061 
1 1 1 8   -2  29 o 275.581 20.872  95.756    13.783  71.403    16.966  143.028   23.637  231.785 31.103  330.036 29.993  -98.25105      43.20848 
1 1 1 8   -2  30 o 84.427  25.695  9.3528    5.7051  9.3528    5.7051  0.0000    0.0000  84.427  25.695  ?       ?       0.000000       25.69455 
1 1 1 8   -2  31 o 157.967 19.102  31.856    7.1373  28.036    8.2269  43.479    14.351  145.707 24.238  174.880 35.210  -29.17326      42.74616 
1 1 1 8   -2  32 o 135.431 19.322  23.694    6.1386  17.747    7.0043  43.391    12.747  113.962 26.030  176.276 31.088  -62.31413      40.54721 
1 1 1 8   -1  0  f 287.708 12.291  100.376   8.5174  96.667    15.732  101.914   10.130  280.640 23.434  289.648 14.533  -9.007629      27.57464 
1 1 1 8   -1  1  f 356.191 20.377  154.798   17.450  0.0000    0.0000  154.798   17.450  ?       ?       356.191 20.377  0.000000       20.37709 
1 1 1 8   -1  2  o 477.985 18.949  278.051   21.823  280.242   30.833  275.852   30.894  477.928 26.830  474.079 27.105  3.848846       38.13818 
1 1 1 8   -1  3  f 190.570 9.4170  44.020    4.3192  48.785    6.1105  39.263    6.1060  200.325 12.700  179.447 14.210  20.87720       19.05815 
1 1 1 8   -1  4  o 501.029 22.028  306.575   26.580  302.207   42.925  309.291   33.851  492.570 36.352  501.448 28.074  -8.877472      45.93063 
1 1 1 8   -1  5  o 172.823 12.242  36.352    5.0745  36.352    5.0745  0.0000    0.0000  172.823 12.242  ?       ?       0.000000       12.24152 
1 1 1 8   -1  6  o 153.349 8.5669  28.524    3.1590  27.666    4.4383  29.404    4.4973  150.625 12.312  155.341 12.087  -4.716339      17.25374 
1 1 1 8   -1  7  o 275.792 12.150  92.324    8.0697  92.946    9.4884  90.698    15.342  276.434 14.266  271.267 23.663  5.167542       27.63019 
1 1 1 8   -1  8  o 1059.09 84.489  1599.97   214.241 0.0000    0.0000  1599.97   214.241 ?       ?       1059.09 84.489  0.000000       84.48945 
1 1 1 8   -1  9  o 550.200 25.141  371.624   33.307  423.712   53.826  339.304   42.399  581.161 38.582  522.146 33.816  59.01532       51.30396 
1 1 1 8   -1  10 o 370.048 20.372  167.240   18.130  191.234   25.645  143.268   25.633  394.078 27.120  339.556 31.633  54.52213       41.66710 
1 1 1 8   -1  11 o 633.402 36.569  497.413   55.683  497.413   55.683  0.0000    0.0000  633.402 36.569  ?       ?       0.000000       36.56903 
1 1 1 8   -1  12 f 342.568 19.280  142.873   15.881  137.956   22.388  147.854   22.530  335.027 27.934  347.092 27.102  -12.06476      38.92036 
1 1 1 8   -1  13 o 513.984 37.864  326.126   46.655  304.092   65.895  348.274   66.065  489.490 56.815  525.927 52.743  -36.43707      77.52250 
1 1 1 8   -1  14 o 801.184 85.080  842.065   162.053 0.0000    0.0000  842.065   162.053 ?       ?       801.184 85.080  0.000000       85.08028 
1 1 1 8   -1  15 o 697.171 73.495  625.428   121.842 0.0000    0.0000  625.428   121.842 ?       ?       697.171 73.495  0.000000       73.49458 
1 1 1 8   -1  16 o 85.906  15.925  9.2189    3.1813  8.0852    4.0510  11.043    5.1387  80.158  20.767  93.524  22.937  -13.36613      30.94127 
1 1 1 8   -1  17 o 507.078 26.330  313.967   32.123  207.034   44.880  426.299   45.999  406.077 46.623  589.439 32.449  -183.3614      56.80399 
1 1 1 8   -1  18 o 129.933 22.321  21.095    6.7495  21.095    6.7495  0.0000    0.0000  129.933 22.321  ?       ?       0.000000       22.32059 
1 1 1 8   -1  19 o 357.571 20.935  155.938   17.993  110.225   24.498  209.483   26.513  297.422 34.773  413.402 26.708  -115.9796      43.84620 
1 1 1 8   -1  20 o 378.207 21.786  174.707   19.808  119.415   26.877  240.443   29.306  308.766 36.777  442.456 27.572  -133.6899      45.96508 
1 1 1 8   -1  21 o 202.039 26.036  50.764    12.405  0.0000    0.0000  50.764    12.405  ?       ?       202.039 26.036  0.000000       26.03596 
1 1 1 8   -1  22 o 381.831 22.443  178.875   20.597  124.451   27.522  248.170   31.055  313.623 37.064  447.738 28.883  -134.1157      46.98906 
1 1 1 8   -1  23 o 936.053 41.794  1118.85   94.210  1145.59   158.184 1104.16   117.279 897.578 73.645  914.340 53.361  -16.76239      90.94478 
1 1 1 8   -1  24 o 202.387 25.157  51.373    12.028  51.373    12.028  0.0000    0.0000  202.387 25.157  ?       ?       0.000000       25.15733 
1 1 1 8   -1  25 o 261.072 20.374  84.384    12.740  72.339    16.287  103.369   20.447  238.572 28.865  285.116 30.162  -46.54404      41.74821 
1 1 1 8   -1  26 o 284.486 20.570  100.589   14.032  67.696    17.357  162.652   23.842  228.068 32.437  358.152 27.791  -130.0840      42.71427 
1 1 1 8   -1  27 o 122.284 32.854  20.050    9.9049  0.0000    0.0000  20.050    9.9049  ?       ?       122.284 32.854  0.000000       32.85367 
1 1 1 8   -1  28 f 190.888 18.212  45.541    8.2915  33.869    9.8559  73.807    15.338  161.353 26.199  239.033 27.053  -77.68021      37.65950 
1 1 1 8   -1  29 o 127.572 16.051  20.425    4.8343  18.322    5.5136  27.416    10.054  119.548 19.796  142.331 30.195  -22.78365      36.10529 
1 1 1 8   -1  30 o 87.594  20.365  10.058    4.2248  10.058    4.2248  0.0000    0.0000  87.594  20.365  ?       ?       0.000000       20.36511 
1 1 1 8   -1  31 o 138.945 18.235  24.660    5.9692  24.531    6.6662  25.180    13.409  137.516 20.722  129.666 39.378  7.850479       44.49742 
1 1 1 8   -1  32 o 139.709 37.159  29.282    12.750  0.0000    0.0000  29.282    12.750  ?       ?       139.709 37.159  0.000000       37.15940 
1 1 1 8   0   0  o 292.991 23.547  105.314   16.516  0.0000    0.0000  105.314   16.516  ?       ?       292.991 23.547  0.000000       23.54678 
1 1 1 8   0   1  o 413.923 17.917  208.410   17.862  213.302   22.649  200.361   29.054  417.842 22.535  403.037 30.076  14.80515       37.58199 
1 1 1 8   0   2  f 215.198 11.376  56.193    5.8893  52.954    9.8485  57.995    7.3478  207.753 19.878  218.346 14.013  -10.59288      24.32041 
1 1 1 8   0   3  o 192.079 9.4081  44.719    4.3495  44.974    8.4020  44.626    5.0837  191.527 18.397  191.731 11.029  -0.2042084     21.44960 
1 1 1 8   0   4  o 304.416 15.276  112.684   11.191  112.684   11.191  0.0000    0.0000  304.416 15.276  ?       ?       0.000000       15.27555 
1 1 1 8   0   5  o 120.147 9.1440  17.559    2.6324  16.491    4.5039  18.113    3.2442  115.356 16.654  121.817 11.155  -6.460564      20.04452 
1 1 1 8   0   6  o 183.268 10.690  40.792    4.7093  41.432    8.0949  40.465    5.7899  183.601 18.515  182.231 13.251  1.370651       22.76804 
1 1 1 8   0   7  o 111.176 11.587  15.131    3.0644  0.0000    0.0000  15.131    3.0644  ?       ?       111.176 11.587  0.000000       11.58693 
1 1 1 8   0   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   11 o 132.512 18.367  21.714    5.7180  21.714    5.7180  0.0000    0.0000  132.512 18.367  ?       ?       0.000000       18.36659 
1 1 1 8   0   12 o 802.062 39.620  794.896   76.481  784.479   108.117 805.330   108.205 786.988 57.297  797.913 56.537  -10.92542      80.49448 
1 1 1 8   0   13 o 368.479 20.251  165.164   17.946  166.380   25.309  163.934   25.451  368.431 28.679  365.620 29.073  2.810577       40.83799 
1 1 1 8   0   14 o 276.947 24.129  93.847    15.972  0.0000    0.0000  93.847    15.972  ?       ?       276.947 24.129  0.000000       24.12906 
1 1 1 8   0   15 o 243.528 15.887  72.086    9.2894  74.810    12.949  69.198    13.334  247.354 21.910  237.575 23.558  9.779297       32.17160 
1 1 1 8   0   16 o 508.790 30.258  316.979   37.000  307.543   45.198  336.148   64.420  499.155 37.787  516.932 52.339  -17.77750      64.55444 
1 1 1 8   0   17 o 408.596 31.390  205.375   30.728  205.375   30.728  0.0000    0.0000  408.596 31.390  ?       ?       0.000000       31.39042 
1 1 1 8   0   18 o 316.857 19.029  122.286   14.490  86.392    19.714  164.462   21.370  263.752 31.587  366.704 24.275  -102.9517      39.83719 
1 1 1 8   0   19 o 452.421 25.467  250.530   27.704  0.5303    36.451  592.425   42.628  138.988 59.882  696.346 25.399  -557.3580      65.04590 
1 1 1 8   0   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   0   23 o 715.539 89.245  792.197   150.828 792.197   150.828 0.0000    0.0000  715.539 89.245  ?       ?       0.000000       89.24549 
1 1 1 8   0   24 o 371.033 23.150  170.566   20.634  117.405   26.889  246.708   32.180  300.946 37.844  442.632 30.297  -141.6862      48.47707 
1 1 1 8   0   25 o 167.349 16.754  34.629    6.6781  25.980    7.9017  56.248    12.493  142.876 23.740  211.117 24.996  -68.24142      34.47343 
1 1 1 8   0   26 o 51.195  22.600  -1.3845   5.4706  0.0000    0.0000  -1.3845   5.4706  ?       ?       51.195  22.600  0.000000       22.60041 
1 1 1 8   0   27 f 64.659  18.219  5.3131    2.9652  3.4053    3.2084  16.488    7.7651  55.375  19.417  111.483 28.686  -56.10791      34.63945 
1 1 1 8   0   28 o 81.256  18.665  8.5231    3.5843  6.1486    3.9253  20.437    8.7926  69.733  21.331  123.142 29.882  -53.40824      36.71452 
1 1 1 8   0   29 o 240.406 31.135  77.668    17.647  77.668    17.647  0.0000    0.0000  240.406 31.135  ?       ?       0.000000       31.13512 
1 1 1 8   0   30 o 170.157 17.912  36.640    7.2478  32.775    8.5938  46.161    13.489  158.441 23.150  183.139 31.653  -24.69820      39.21512 
1 1 1 8   0   31 o 156.836 31.098  34.454    11.359  0.0000    0.0000  34.454    11.359  ?       ?       156.836 31.098  0.000000       31.09814 
1 1 1 8   1   0  f 288.610 11.945  100.983   8.3050  103.874   14.259  99.499    10.217  291.537 20.388  286.142 14.840  5.394592       25.21702 
1 1 1 8   1   1  o 603.361 26.473  446.019   38.468  463.279   61.612  434.992   49.245  608.138 42.227  592.777 34.561  15.36194       54.56676 
1 1 1 8   1   2  f 303.749 12.638  111.908   9.2478  110.328   17.037  112.568   11.011  299.788 23.734  304.345 15.032  -4.556458      28.09365 
1 1 1 8   1   3  o 481.647 34.745  288.274   40.131  288.274   40.131  0.0000    0.0000  481.647 34.745  ?       ?       0.000000       34.74538 
1 1 1 8   1   4  o 427.492 17.460  222.436   17.982  236.785   32.370  216.032   21.626  437.338 30.856  420.416 21.377  16.92255       37.53752 
1 1 1 8   1   5  o 194.579 9.1219  45.893    4.2732  46.835    6.0081  44.929    6.0790  196.186 12.754  192.081 13.189  4.104858       18.34698 
1 1 1 8   1   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   1   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   1   8  o 679.120 33.154  572.631   54.194  617.169   109.980 558.349   62.281  675.923 68.334  667.151 38.836  8.772217       78.59859 
1 1 1 8   1   9  o 671.856 33.496  559.347   54.159  581.438   76.567  537.226   76.618  676.566 47.172  648.755 49.287  27.81104       68.22299 
1 1 1 8   1   10 o 564.031 32.298  392.576   43.796  392.576   43.796  0.0000    0.0000  564.031 32.298  ?       ?       0.000000       32.29795 
1 1 1 8   1   11 f 535.987 27.202  351.508   35.085  347.046   49.585  355.982   49.649  528.801 39.117  535.773 38.644  -6.972290      54.98640 
1 1 1 8   1   12 o 245.142 15.420  73.040    9.0800  76.062    12.796  69.976    12.887  249.402 21.460  238.965 22.606  10.43640       31.16994 
1 1 1 8   1   13 o 613.927 44.450  466.997   65.436  0.0000    0.0000  466.997   65.436  ?       ?       613.927 44.450  0.000000       44.44991 
1 1 1 8   1   14 o 445.251 23.395  241.332   25.060  241.940   35.355  240.718   35.527  443.936 33.229  442.750 33.485  1.186462       47.17417 
1 1 1 8   1   15 o 194.870 14.217  46.187    6.6427  46.910    9.1856  45.394    9.6176  195.727 19.707  192.307 21.059  3.419998       28.84197 
1 1 1 8   1   16 o 401.261 30.566  197.761   29.388  197.761   29.388  0.0000    0.0000  401.261 30.566  ?       ?       0.000000       30.56606 
1 1 1 8   1   17 o 225.683 15.530  61.983    8.4099  61.295    11.282  62.844    12.617  223.645 21.146  226.096 23.454  -2.450623      31.57901 
1 1 1 8   1   18 o 193.662 15.072  45.707    6.9914  48.757    9.1400  41.406    10.854  199.487 19.215  182.605 25.300  16.88242       31.77001 
1 1 1 8   1   19 o 878.034 65.957  1007.13   138.792 0.0000    0.0000  1007.13   138.792 ?       ?       878.034 65.957  0.000000       65.95672 
1 1 1 8   1   20 o 540.107 28.283  358.910   36.751  241.433   50.179  494.831   53.975  434.358 48.688  631.097 35.569  -196.7385      60.29716 
1 1 1 8   1   21 o 284.810 19.695  99.338    13.459  78.624    17.461  129.664   21.127  250.884 29.384  323.615 27.295  -72.73152      40.10536 
1 1 1 8   1   22 o 299.561 32.060  112.965   22.826  112.965   22.826  0.0000    0.0000  299.561 32.060  ?       ?       0.000000       32.06001 
1 1 1 8   1   23 o 149.447 15.674  27.502    5.5711  19.397    6.6269  47.035    10.288  123.635 23.050  194.355 22.330  -70.72012      32.09254 
1 1 1 8   1   24 o 116.409 15.184  16.804    4.1656  8.9155    4.7645  42.401    8.5826  83.582  22.926  184.803 19.532  -101.2206      30.11790 
1 1 1 8   1   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   1   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   1   27 f 32.370  14.778  -1.6386   2.5681  -1.7248   2.5895  3.4978    19.984  32.307  14.784  101.859 44.113  -69.55261      46.52416 
1 1 1 8   1   28 o 52.482  18.578  3.0374    2.9424  3.0374    2.9424  0.0000    0.0000  52.482  18.578  ?       ?       0.000000       18.57823 
1 1 1 8   1   29 o 235.914 20.622  70.839    11.627  63.148    14.472  84.843    19.529  217.916 28.167  248.657 33.372  -30.74100      43.67010 
1 1 1 8   1   30 o 133.877 15.892  22.606    5.0364  19.687    5.7533  32.178    10.418  123.277 20.017  153.323 29.211  -30.04566      35.41147 
1 1 1 8   1   31 o 43.966  20.303  -3.4058   5.0402  0.0000    0.0000  -3.4058   5.0402  ?       ?       43.966  20.303  0.000000       20.30276 
1 1 1 8   2   0  o 518.411 20.247  327.445   25.291  331.522   30.494  318.458   45.270  520.570 24.331  505.658 37.347  14.91138       44.57305 
1 1 1 8   2   1  o 251.494 10.062  76.622    6.0967  80.242    9.4635  74.054    7.9713  256.784 15.335  246.888 13.424  9.896118       20.38076 
1 1 1 8   2   2  o 118.091 10.136  16.993    2.8618  16.993    2.8618  0.0000    0.0000  118.091 10.136  ?       ?       0.000000       10.13574 
1 1 1 8   2   3  o 618.426 24.055  468.159   35.846  469.467   63.421  467.544   43.452  609.921 43.353  615.961 29.304  -6.039490      52.32748 
1 1 1 8   2   4  o 727.629 29.836  653.650   52.302  757.442   92.110  604.261   63.538  768.356 49.925  694.740 38.027  73.61591       62.75817 
1 1 1 8   2   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   2   6  o 195.407 15.090  46.630    7.0636  46.630    7.0636  0.0000    0.0000  195.407 15.090  ?       ?       0.000000       15.08968 
1 1 1 8   2   7  f 83.023  8.0860  8.4124    1.6002  8.6964    1.8712  7.6393    3.0874  84.274  9.3543  77.796  16.921  6.478317       19.33463 
1 1 1 8   2   8  o 273.988 15.885  91.437    10.463  84.781    14.686  98.298    14.909  262.382 23.430  282.987 21.995  -20.60501      32.13663 
1 1 1 8   2   9  o 524.510 38.325  343.361   48.196  343.361   48.196  0.0000    0.0000  524.510 38.325  ?       ?       0.000000       38.32491 
1 1 1 8   2   10 o 538.865 27.302  355.629   35.403  337.368   49.991  374.000   50.143  520.498 40.091  548.982 38.069  -28.48328      55.28624 
1 1 1 8   2   11 f 361.429 19.533  158.947   16.981  156.070   23.943  161.858   24.087  356.638 28.033  363.303 27.671  -6.665283      39.38926 
1 1 1 8   2   12 o 338.279 27.054  140.156   21.910  0.0000    0.0000  140.156   21.910  ?       ?       338.279 27.054  0.000000       27.05375 
1 1 1 8   2   13 f 368.927 23.076  165.856   20.450  164.143   24.892  169.414   35.872  366.128 28.382  369.238 40.927  -3.110138      49.80554 
1 1 1 8   2   14 o 294.625 17.093  105.465   12.106  109.873   17.066  100.998   17.176  299.858 23.768  287.218 25.020  12.63968       34.50972 
1 1 1 8   2   15 o 192.825 19.398  45.535    8.9075  45.535    8.9075  0.0000    0.0000  192.825 19.398  ?       ?       0.000000       19.39762 
1 1 1 8   2   16 o 407.227 22.010  202.083   21.558  207.723   29.942  196.011   31.064  411.163 30.379  398.818 32.546  12.34515       44.52063 
1 1 1 8   2   17 o 206.025 15.112  51.688    7.4642  53.913    9.8916  48.745    11.375  209.804 19.761  198.643 24.220  11.16182       31.25881 
1 1 1 8   2   18 o 999.094 73.249  1318.89   175.454 0.0000    0.0000  1318.89   175.454 ?       ?       999.094 73.249  0.000000       73.24947 
1 1 1 8   2   19 o 246.120 16.803  73.855    9.9245  77.562    12.829  68.331    15.662  251.505 21.329  234.518 28.230  16.98676       35.38156 
1 1 1 8   2   20 o 410.987 27.509  208.315   27.138  203.101   43.669  211.595   34.638  398.232 46.282  411.481 35.206  -13.24933      58.15037 
1 1 1 8   2   21 o 276.799 19.300  93.907    12.817  84.700    15.358  115.032   23.264  261.548 24.611  302.655 32.339  -41.10663      40.63881 
1 1 1 8   2   22 o 348.659 23.634  150.243   19.776  138.112   29.164  160.570   26.907  328.507 37.440  357.335 31.512  -28.82761      48.93620 
1 1 1 8   2   23 o 136.604 14.852  22.996    4.8193  17.702    5.6106  37.894    9.4121  118.475 20.348  173.842 22.989  -55.36628      30.70096 
1 1 1 8   2   24 o 159.416 33.082  33.463    12.315  0.0000    0.0000  33.463    12.315  ?       ?       159.416 33.082  0.000000       33.08158 
1 1 1 8   2   25 o 123.752 14.204  18.953    4.1669  13.635    4.7734  35.984    8.5420  103.397 19.843  169.038 21.411  -65.64066      29.19211 
1 1 1 8   2   26 o 161.327 15.938  32.291    6.1265  28.687    7.2568  41.234    11.431  150.621 20.487  178.267 27.439  -27.64647      34.24296 
1 1 1 8   2   27 o 152.889 20.803  29.741    7.4796  29.741    7.4796  0.0000    0.0000  152.889 20.803  ?       ?       0.000000       20.80303 
1 1 1 8   2   28 o 146.124 14.845  26.613    5.1642  23.114    6.1746  34.760    9.4211  134.497 19.591  163.140 24.691  -28.64296      31.51947 
1 1 1 8   2   29 o 237.158 20.165  71.600    11.436  -1.0667   18.079  120.072   14.766  89.306  40.142  307.617 19.991  -218.3106      44.84393 
1 1 1 8   2   30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   3   0  o 202.784 9.7733  49.850    4.7706  52.983    6.3375  45.753    7.2469  208.787 12.632  193.583 15.639  15.20366       20.10354 
1 1 1 8   3   1  o 554.149 31.176  379.401   41.541  379.401   41.541  0.0000    0.0000  554.149 31.176  ?       ?       0.000000       31.17597 
1 1 1 8   3   2  o 368.545 14.728  165.009   13.078  167.521   15.543  158.916   24.203  370.879 17.407  358.630 28.180  12.24881       33.12267 
1 1 1 8   3   3  o 244.063 11.206  72.271    6.5850  79.054    12.139  69.442    7.8386  253.942 19.960  238.933 13.646  15.00890       24.17894 
1 1 1 8   3   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   3   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   3   6  o 485.683 21.439  288.525   25.077  284.170   40.305  291.275   32.032  476.723 35.270  485.990 27.412  -9.267029      44.66940 
1 1 1 8   3   7  o 398.945 20.826  194.584   19.989  199.506   28.057  189.510   28.486  401.573 29.138  390.903 30.424  10.67001       42.12648 
1 1 1 8   3   8  o 139.506 16.391  23.941    5.4152  23.941    5.4152  0.0000    0.0000  139.506 16.391  ?       ?       0.000000       16.39081 
1 1 1 8   3   9  o 108.656 11.366  14.438    2.9376  14.554    3.9945  14.301    4.3351  108.468 15.711  107.227 17.338  1.241158       23.39724 
1 1 1 8   3   10 o 327.005 17.966  130.055   14.129  133.166   19.835  126.851   20.132  329.743 25.105  321.585 26.156  8.158264       36.25433 
1 1 1 8   3   11 o 163.712 18.101  32.871    7.0349  0.0000    0.0000  32.871    7.0349  ?       ?       163.712 18.101  0.000000       18.10097 
1 1 1 8   3   12 o 485.621 24.661  287.252   28.818  282.954   40.618  291.608   40.894  479.709 35.319  487.104 35.008  -7.394531      49.72908 
1 1 1 8   3   13 o 190.898 13.340  44.287    6.1094  41.896    8.5138  46.824    8.7721  184.936 19.355  195.695 18.798  -10.75975      26.98111 
1 1 1 8   3   14 o 386.365 29.336  183.003   27.159  183.003   27.159  0.0000    0.0000  386.365 29.336  ?       ?       0.000000       29.33585 
1 1 1 8   3   15 o 771.860 54.488  750.306   100.882 750.306   100.882 0.0000    0.0000  771.860 54.488  ?       ?       0.000000       54.48752 
1 1 1 8   3   16 o 309.137 20.733  116.593   15.384  104.120   25.378  123.839   19.344  288.540 37.302  317.818 25.423  -29.27826      45.14175 
1 1 1 8   3   17 o 104.416 21.293  13.733    5.1856  0.0000    0.0000  13.733    5.1856  ?       ?       104.416 21.293  0.000000       21.29336 
1 1 1 8   3   18 o 500.846 26.596  307.527   32.043  296.712   43.319  320.594   47.616  488.437 37.012  506.918 39.213  -18.48169      53.92101 
1 1 1 8   3   19 o 54.786  14.347  3.7720    1.9197  3.8806    2.2577  3.4887    3.6472  55.884  15.949  57.894  20.665  -2.010429      26.10380 
1 1 1 8   3   20 o 176.612 16.660  38.253    7.0196  38.253    7.0196  0.0000    0.0000  176.612 16.660  ?       ?       0.000000       16.65997 
1 1 1 8   3   21 o 738.711 51.612  717.710   91.468  717.710   91.468  0.0000    0.0000  738.711 51.612  ?       ?       0.000000       51.61241 
1 1 1 8   3   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   3   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   3   24 o 263.288 25.038  87.406    15.724  81.627    17.833  107.597   33.330  252.115 29.879  274.881 52.131  -22.76521      60.08689 
1 1 1 8   3   25 o 244.887 23.671  75.743    13.820  81.252    16.923  64.711    23.948  251.359 28.383  212.482 47.839  38.87648       55.62520 
1 1 1 8   3   26 o 198.092 24.375  50.249    11.412  50.249    11.412  0.0000    0.0000  198.092 24.375  ?       ?       0.000000       24.37549 
1 1 1 8   3   27 o 127.770 15.572  20.437    4.7043  18.681    5.2623  27.424    10.497  121.165 18.582  141.830 31.477  -20.66496      36.55256 
1 1 1 8   3   28 o 36.762  12.992  1.4595    1.4384  1.2319    1.5308  3.1760    4.2040  35.801  13.294  57.568  21.890  -21.76706      25.61113 
1 1 1 8   3   29 o 71.642  24.661  6.3031    5.1636  0.0000    0.0000  6.3031    5.1636  ?       ?       71.642  24.661  0.000000       24.66076 
1 1 1 8   3   30 o 100.187 20.867  13.277    4.8832  0.0000    0.0000  13.277    4.8832  ?       ?       100.187 20.867  0.000000       20.86729 
1 1 1 8   4   0  o 394.248 22.093  190.253   20.944  190.253   20.944  0.0000    0.0000  394.248 22.093  ?       ?       0.000000       22.09284 
1 1 1 8   4   1  o 474.125 24.572  275.908   28.031  275.908   28.031  0.0000    0.0000  474.125 24.572  ?       ?       0.000000       24.57225 
1 1 1 8   4   2  o 354.004 14.331  152.273   12.222  150.193   14.423  157.573   23.019  351.091 17.068  357.222 26.888  -6.131042      31.84786 
1 1 1 8   4   3  o 328.889 18.167  132.032   14.369  141.190   19.793  121.829   20.892  338.675 24.371  313.507 27.894  25.16724       37.04096 
1 1 1 8   4   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   5  o 252.046 17.179  77.596    10.391  81.936    16.584  74.791    13.332  256.845 27.155  246.349 22.671  10.49677       35.37485 
1 1 1 8   4   6  o 182.413 12.538  40.503    5.4881  44.243    7.3344  35.745    8.2725  190.195 16.125  170.036 20.570  20.15968       26.13657 
1 1 1 8   4   7  o 388.292 28.925  186.131   26.920  186.131   26.920  0.0000    0.0000  388.292 28.925  ?       ?       0.000000       28.92513 
1 1 1 8   4   8  o 536.041 26.600  352.015   34.317  349.263   47.936  354.908   49.149  530.049 37.706  534.060 38.375  -4.011169      53.79950 
1 1 1 8   4   9  o 347.857 18.593  147.219   15.558  147.220   21.438  147.218   22.613  346.609 25.804  346.306 27.267  0.3022766      37.54113 
1 1 1 8   4   10 o 149.187 18.381  27.381    6.4804  0.0000    0.0000  27.381    6.4804  ?       ?       149.187 18.381  0.000000       18.38050 
1 1 1 8   4   11 o 619.211 30.775  468.715   45.862  444.230   64.313  494.048   65.418  598.569 44.830  632.010 43.132  -33.44122      62.21045 
1 1 1 8   4   12 o 1041.97 57.463  1359.55   143.991 1330.25   176.077 1418.72   250.184 1020.33 71.940  1025.80 102.388 -5.465759      125.1351 
1 1 1 8   4   13 o 967.549 46.379  1159.80   108.022 1151.79   152.266 1167.93   153.270 951.314 66.721  958.012 66.684  -6.697571      94.33192 
1 1 1 8   4   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   15 o 158.752 26.032  31.492    9.6316  0.0000    0.0000  31.492    9.6316  ?       ?       158.752 26.032  0.000000       26.03195 
1 1 1 8   4   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   4   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   0  o 378.908 27.933  177.514   25.372  177.514   25.372  0.0000    0.0000  378.908 27.933  ?       ?       0.000000       27.93258 
1 1 1 8   5   1  o 144.983 9.3917  25.535    3.2696  27.090    4.3530  23.522    4.9528  149.038 12.205  138.400 15.066  10.63829       19.38892 
1 1 1 8   5   2  o 380.059 16.675  175.920   15.263  183.311   19.003  162.487   25.618  387.134 20.404  361.772 29.589  25.36124       35.94269 
1 1 1 8   5   3  o 193.915 19.182  46.252    8.8624  0.0000    0.0000  46.252    8.8624  ?       ?       193.915 19.182  0.000000       19.18158 
1 1 1 8   5   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   5  o 406.247 26.113  203.169   25.476  215.359   41.702  195.911   32.178  411.893 42.548  396.245 33.964  15.64832       54.44187 
1 1 1 8   5   6  o 533.788 37.563  355.551   48.099  355.551   48.099  0.0000    0.0000  533.788 37.563  ?       ?       0.000000       37.56348 
1 1 1 8   5   7  o 275.343 15.854  92.223    10.494  90.094    13.931  95.016    15.957  271.269 21.446  278.145 23.997  -6.875336      32.18410 
1 1 1 8   5   8  o 518.872 26.377  329.159   32.934  331.103   45.360  326.991   47.895  517.423 36.547  513.360 38.935  4.062744       53.40025 
1 1 1 8   5   9  o 112.528 20.146  15.823    5.2720  0.0000    0.0000  15.823    5.2720  ?       ?       112.528 20.146  0.000000       20.14560 
1 1 1 8   5   10 o 364.500 20.135  161.579   17.650  162.781   23.641  160.066   26.529  364.777 27.037  361.006 30.731  3.770355       40.93129 
1 1 1 8   5   11 o 229.839 15.271  64.203    8.4253  62.901    10.842  66.188    13.387  226.929 19.993  232.209 24.237  -5.279694      31.41884 
1 1 1 8   5   12 o 619.557 31.435  469.556   46.866  444.363   64.513  497.708   68.197  598.526 44.975  633.649 44.870  -35.12280      63.53014 
1 1 1 8   5   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   5   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   0  o 275.975 12.313  92.475    8.1828  95.940    11.356  88.735    11.801  280.405 16.853  269.376 18.254  11.02850       24.84414 
1 1 1 8   6   1  o 182.587 11.918  40.561    5.2250  39.761    5.4108  51.611    20.115  180.702 12.479  198.553 43.195  -17.85016      44.96142 
1 1 1 8   6   2  f 395.886 32.964  195.559   31.220  0.0000    0.0000  195.559   31.220  ?       ?       395.886 32.964  0.000000       32.96398 
1 1 1 8   6   3  o 352.091 17.268  151.076   14.634  161.915   22.708  143.378   19.138  362.371 26.132  341.634 23.344  20.73734       35.04016 
1 1 1 8   6   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   5  o 180.533 22.114  40.303    9.4375  40.303    9.4375  0.0000    0.0000  180.533 22.114  ?       ?       0.000000       22.11439 
1 1 1 8   6   6  o 564.311 28.580  390.756   38.810  384.564   53.291  397.750   56.633  555.515 40.003  564.165 41.878  -8.650696      57.91396 
1 1 1 8   6   7  o 888.407 44.266  982.176   94.644  968.270   131.705 997.025   136.098 868.739 63.229  880.583 64.464  -11.84369      90.29696 
1 1 1 8   6   8  o 680.378 40.433  572.034   66.116  551.909   111.042 583.088   82.294  652.492 71.669  682.679 50.284  -30.18701      87.54965 
1 1 1 8   6   9  o 647.389 66.774  535.517   102.869 0.0000    0.0000  535.517   102.869 ?       ?       647.389 66.774  0.000000       66.77412 
1 1 1 8   6   10 o 256.346 19.158  80.069    11.771  76.756    18.184  82.458    15.442  249.069 30.903  259.338 24.972  -10.26849      39.73150 
1 1 1 8   6   11 o 470.831 30.313  271.366   34.273  288.521   54.532  260.166   44.064  480.802 47.603  458.548 40.210  22.25415       62.31298 
1 1 1 8   6   12 o 493.896 52.780  307.428   61.959  307.428   61.959  0.0000    0.0000  493.896 52.780  ?       ?       0.000000       52.77967 
1 1 1 8   6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   0  o 222.037 15.632  60.165    8.3261  63.324    11.386  56.535    12.206  226.850 21.030  213.579 24.092  13.27063       31.97945 
1 1 1 8   7   1  o 305.693 16.880  113.922   12.409  0.0000    0.0000  113.922   12.409  ?       ?       305.693 16.880  0.000000       16.88010 
1 1 1 8   7   2  o 159.551 8.3617  30.863    3.2096  33.153    4.5338  28.562    4.5444  165.082 11.447  153.053 12.405  12.02843       16.87921 
1 1 1 8   7   3  o 347.141 16.624  146.645   13.892  148.428   17.074  143.152   23.895  348.551 20.379  340.080 29.392  8.471008       35.76594 
1 1 1 8   7   4  o 295.463 23.805  107.177   16.837  107.177   16.837  0.0000    0.0000  295.463 23.805  ?       ?       0.000000       23.80532 
1 1 1 8   7   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   6  o 776.010 37.742  743.080   70.496  756.328   97.897  728.811   101.599 775.056 52.631  758.807 55.851  16.24866       76.74186 
1 1 1 8   7   7  o 710.674 36.141  620.881   61.806  622.310   85.399  619.308   89.562  705.508 50.472  702.459 53.207  3.049072       73.33732 
1 1 1 8   7   8  o 1087.16 80.633  1534.51   210.128 0.0000    0.0000  1534.51   210.128 ?       ?       1087.16 80.633  0.000000       80.63323 
1 1 1 8   7   9  o 494.861 26.066  298.523   31.032  299.962   41.996  296.793   46.056  494.023 35.447  490.415 39.226  3.608032       52.86912 
1 1 1 8   7   10 o 607.065 31.200  450.742   45.573  457.326   62.475  443.254   66.626  608.021 42.835  597.236 46.576  10.78491       63.27828 
1 1 1 8   7   11 o 141.284 23.890  24.917    7.8585  24.917    7.8585  0.0000    0.0000  141.284 23.890  ?       ?       0.000000       23.89004 
1 1 1 8   7   12 o 481.169 29.547  283.789   34.158  288.413   40.392  272.180   64.001  483.672 34.824  461.026 58.841  22.64661       68.37408 
1 1 1 8   7   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   7   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   0  o 355.931 23.569  155.491   20.139  0.0000    0.0000  155.491   20.139  ?       ?       355.931 23.569  0.000000       23.56930 
1 1 1 8   8   1  o 580.870 26.258  414.032   36.729  445.060   58.364  393.688   47.260  595.546 40.840  562.865 34.951  32.68054       53.75383 
1 1 1 8   8   2  o 529.845 25.418  343.910   32.419  338.964   51.400  347.177   41.777  519.857 41.293  529.797 32.824  -9.940735      52.74995 
1 1 1 8   8   3  o 626.829 32.582  484.190   49.138  484.309   68.494  484.064   70.534  620.667 46.038  619.716 47.506  0.9503174      66.15414 
1 1 1 8   8   4  o 288.793 25.045  102.371   17.289  102.371   17.289  0.0000    0.0000  288.793 25.045  ?       ?       0.000000       25.04458 
1 1 1 8   8   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   6  o 702.671 42.534  610.750   71.817  609.131   120.017 611.652   89.636  685.672 73.655  698.306 53.578  -12.63458      91.08046 
1 1 1 8   8   7  o 458.425 35.782  258.674   39.288  0.0000    0.0000  258.674   39.288  ?       ?       458.425 35.782  0.000000       35.78228 
1 1 1 8   8   8  o 415.220 22.215  209.783   22.189  215.586   30.433  203.198   32.420  419.538 30.250  406.608 33.317  12.92963       45.00119 
1 1 1 8   8   9  o 131.031 12.519  20.949    3.9122  18.720    5.4792  23.268    5.5876  122.848 19.094  137.554 17.201  -14.70535      25.69939 
1 1 1 8   8   10 o 795.819 55.866  796.916   106.654 796.916   106.654 0.0000    0.0000  795.819 55.866  ?       ?       0.000000       55.86645 
1 1 1 8   8   11 o 310.444 18.068  117.240   13.483  110.139   18.398  125.479   19.817  299.659 25.678  319.949 25.876  -20.29031      36.45455 
1 1 1 8   8   12 f 329.559 18.530  132.179   14.684  125.673   20.321  139.288   21.241  319.933 26.548  336.973 26.319  -17.03992      37.38263 
1 1 1 8   8   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   8   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   0  o 729.914 32.387  656.927   56.930  698.672   72.530  589.936   91.881  748.539 40.283  677.082 56.730  71.45703       69.57732 
1 1 1 8   9   1  o 617.430 31.647  469.189   47.017  502.303   66.127  435.332   66.864  633.594 43.494  587.629 47.536  45.96552       64.43171 
1 1 1 8   9   2  o 478.648 24.116  279.721   27.777  305.167   44.185  263.093   35.718  496.249 37.150  462.103 32.218  34.14569       49.17474 
1 1 1 8   9   3  o 916.218 67.402  1081.17   148.047 1081.17   148.047 0.0000    0.0000  916.218 67.402  ?       ?       0.000000       67.40188 
1 1 1 8   9   4  o 805.956 39.815  801.211   77.231  823.685   108.865 778.442   109.580 808.824 56.099  784.947 58.239  23.87653       80.86346 
1 1 1 8   9   5  o 281.874 17.591  96.613    11.912  90.412    16.958  102.651   16.735  271.402 26.206  289.683 24.149  -18.28110      35.63604 
1 1 1 8   9   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   7  o 1010.06 50.813  1268.23   123.510 1292.97   174.381 1243.34   174.958 1005.19 72.341  984.200 74.179  20.98865       103.6134 
1 1 1 8   9   8  o 424.171 24.582  219.390   25.065  204.180   35.406  234.672   35.489  406.671 36.448  436.816 33.918  -30.14487      49.78867 
1 1 1 8   9   9  o 1151.15 84.848  1749.11   234.147 1749.11   234.147 0.0000    0.0000  1151.15 84.848  ?       ?       0.000000       84.84756 
1 1 1 8   9   10 o 228.337 15.240  63.415    8.3529  56.351    11.968  70.123    11.663  213.986 23.556  239.492 20.365  -25.50613      31.13857 
1 1 1 8   9   11 o 99.397  11.766  12.117    2.7687  10.863    4.1972  13.083    3.6839  92.902  19.343  102.816 15.307  -9.913727      24.66693 
1 1 1 8   9   12 o 828.775 93.583  953.470   183.975 0.0000    0.0000  953.470   183.975 ?       ?       828.775 93.583  0.000000       93.58298 
1 1 1 8   9   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   9   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  0  o 664.770 29.601  541.357   47.387  539.261   60.346  544.730   76.535  660.368 38.012  658.873 48.453  1.495178       61.58442 
1 1 1 8   10  1  o 911.514 38.885  1025.19   85.374  1015.61   109.224 1040.22   136.876 900.624 50.435  902.367 63.230  -1.743591      80.88074 
1 1 1 8   10  2  o 225.937 26.329  62.966    14.093  62.966    14.093  0.0000    0.0000  225.937 26.329  ?       ?       0.000000       26.32863 
1 1 1 8   10  3  o 960.598 37.838  1133.78   87.579  1189.04   124.226 1079.18   123.488 975.659 52.937  927.896 55.376  47.76318       76.60881 
1 1 1 8   10  4  o 1029.94 44.028  1309.48   109.225 1392.14   175.596 1257.31   139.495 1044.65 70.029  1001.10 57.965  43.55371       90.90641 
1 1 1 8   10  5  o 722.378 53.697  652.211   92.978  0.0000    0.0000  652.211   92.978  ?       ?       722.378 53.697  0.000000       53.69742 
1 1 1 8   10  6  o 536.190 26.895  350.632   34.704  361.102   49.811  340.756   48.377  541.334 38.362  525.784 38.375  15.54980       54.26183 
1 1 1 8   10  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  8  o 431.928 34.626  230.042   35.805  230.042   35.805  0.0000    0.0000  431.928 34.626  ?       ?       0.000000       34.62592 
1 1 1 8   10  9  o 269.744 19.864  88.787    12.845  82.634    17.267  96.412    19.221  258.746 28.093  279.545 28.897  -20.79941      40.30138 
1 1 1 8   10  10 o 331.810 19.418  134.107   15.487  121.692   22.900  144.572   21.024  313.869 30.610  343.463 25.538  -29.59409      39.86401 
1 1 1 8   10  11 o 118.275 14.978  17.216    4.1812  0.0000    0.0000  17.216    4.1812  ?       ?       118.275 14.978  0.000000       14.97842 
1 1 1 8   10  12 o 567.464 30.908  396.599   42.184  330.105   60.429  459.802   58.915  509.451 49.766  606.953 40.437  -97.50229      64.12312 
1 1 1 8   10  13 o 469.544 52.139  284.010   58.109  284.010   58.109  0.0000    0.0000  469.544 52.139  ?       ?       0.000000       52.13926 
1 1 1 8   10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   10  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  0  o 988.802 38.461  1202.88   91.639  1273.12   129.766 1133.00   129.428 1008.55 53.486  949.166 56.741  59.38306       77.97594 
1 1 1 8   11  1  f 461.556 39.436  263.471   43.524  263.471   43.524  0.0000    0.0000  461.556 39.436  ?       ?       0.000000       39.43645 
1 1 1 8   11  2  o 469.488 23.936  268.402   27.041  279.276   44.466  262.020   34.064  475.563 39.073  462.566 30.676  12.99667       49.67651 
1 1 1 8   11  3  o 702.895 28.405  602.431   48.102  599.561   68.629  605.202   67.440  697.474 40.937  701.079 40.011  -3.604797      57.24229 
1 1 1 8   11  4  o 384.676 31.657  181.726   29.140  0.0000    0.0000  181.726   29.140  ?       ?       384.676 31.657  0.000000       31.65738 
1 1 1 8   11  5  o 653.227 34.804  523.587   54.690  520.386   78.707  526.576   76.048  645.309 50.933  650.050 48.814  -4.741150      70.54752 
1 1 1 8   11  6  o 497.059 26.386  301.603   31.550  315.961   46.158  289.013   43.223  505.792 38.080  483.850 37.290  21.94150       53.29725 
1 1 1 8   11  7  o 566.964 29.309  393.478   39.982  400.216   58.226  387.466   54.999  567.413 42.820  558.910 41.046  8.503296       59.31598 
1 1 1 8   11  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  9  o 489.222 25.018  292.442   29.451  278.279   43.743  304.185   39.832  473.251 38.621  496.658 33.414  -23.40771      51.06908 
1 1 1 8   11  10 o 283.791 16.693  98.007    11.386  90.776    17.829  102.987   14.797  271.145 27.622  290.227 21.266  -19.08237      34.85949 
1 1 1 8   11  11 o 582.629 41.650  424.971   58.199  0.0000    0.0000  424.971   58.199  ?       ?       582.629 41.650  0.000000       41.65047 
1 1 1 8   11  12 o 341.916 19.959  142.789   16.404  135.002   25.033  148.649   21.717  329.440 31.872  347.475 26.078  -18.03525      41.18128 
1 1 1 8   11  13 o 423.523 23.981  220.338   24.420  206.896   35.965  231.837   33.263  405.473 37.152  431.540 32.159  -26.06729      49.13702 
1 1 1 8   11  14 o 284.352 38.364  103.504   25.665  103.504   25.665  0.0000    0.0000  284.352 38.364  ?       ?       0.000000       38.36390 
1 1 1 8   11  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   11  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  0  o 602.761 36.171  446.259   52.394  446.259   52.394  0.0000    0.0000  602.761 36.171  ?       ?       0.000000       36.17104 
1 1 1 8   12  1  o 361.649 18.125  158.821   15.775  189.141   27.695  144.260   19.192  392.977 29.405  343.946 23.250  49.03113       37.48586 
1 1 1 8   12  2  o 163.999 16.131  32.870    6.3043  34.241    9.8606  31.921    8.1990  165.975 25.416  160.783 21.674  5.192703       33.40253 
1 1 1 8   12  3  f 319.909 27.276  125.458   20.865  0.0000    0.0000  125.458   20.865  ?       ?       319.909 27.276  0.000000       27.27551 
1 1 1 8   12  4  o 509.117 22.911  315.485   28.088  331.105   36.125  291.603   44.668  520.352 28.869  485.774 38.400  34.57834       48.04105 
1 1 1 8   12  5  o 970.045 41.479  1163.20   96.915  1208.70   125.161 1095.06   153.156 981.648 53.009  922.036 69.310  59.61176       87.25702 
1 1 1 8   12  6  o 364.118 26.778  162.489   23.375  155.935   28.483  176.008   40.907  355.112 33.624  373.701 46.333  -18.58954      57.24734 
1 1 1 8   12  7  o 632.396 48.222  502.060   73.069  502.060   73.069  0.0000    0.0000  632.396 48.222  ?       ?       0.000000       48.22238 
1 1 1 8   12  8  o 604.581 30.986  449.099   45.077  422.018   66.300  472.378   61.470  579.036 47.854  615.834 41.589  -36.79791      63.40074 
1 1 1 8   12  9  o 432.671 51.601  239.250   52.840  0.0000    0.0000  239.250   52.840  ?       ?       432.671 51.601  0.000000       51.60103 
1 1 1 8   12  10 o 212.190 25.174  55.754    12.645  0.0000    0.0000  55.754    12.645  ?       ?       212.190 25.174  0.000000       25.17379 
1 1 1 8   12  11 o 345.593 21.180  146.130   17.587  129.098   27.462  157.971   22.898  320.595 36.109  358.000 26.685  -37.40558      44.89917 
1 1 1 8   12  12 o 299.618 17.780  109.633   12.803  114.789   20.921  106.546   16.189  303.803 28.870  294.213 22.974  9.590332       36.89543 
1 1 1 8   12  13 o 86.486  24.710  9.4270    5.4165  9.4270    5.4165  0.0000    0.0000  86.486  24.710  ?       ?       0.000000       24.71049 
1 1 1 8   12  14 o 48.536  13.190  2.9548    1.5856  1.8781    9.2532  2.9874    1.6095  74.438  31.025  48.808  13.299  25.62988       33.75508 
1 1 1 8   12  15 o 102.765 31.141  13.424    8.3924  13.424    8.3924  0.0000    0.0000  102.765 31.141  ?       ?       0.000000       31.14110 
1 1 1 8   12  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   12  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  0  o 442.606 21.162  238.184   22.548  242.111   28.824  231.993   36.195  445.265 26.939  434.143 34.825  11.12259       44.02842 
1 1 1 8   13  1  o 1138.94 56.671  1627.58   155.336 1658.94   221.525 1597.25   217.878 1126.99 81.979  1105.50 82.223  21.48267       116.1088 
1 1 1 8   13  2  f 521.466 40.425  336.642   50.495  0.0000    0.0000  336.642   50.495  ?       ?       521.466 40.425  0.000000       40.42483 
1 1 1 8   13  3  o 633.131 33.528  492.234   51.067  464.302   74.223  517.340   70.369  608.101 51.027  644.589 45.511  -36.48840      68.37447 
1 1 1 8   13  4  o 879.121 44.142  960.251   93.388  960.892   134.523 959.655   129.747 865.383 64.861  866.698 62.426  -1.316040      90.02186 
1 1 1 8   13  5  o 584.878 30.538  419.652   42.972  405.924   63.272  431.405   58.545  569.275 46.441  589.125 41.427  -19.85010      62.23294 
1 1 1 8   13  6  o 248.758 29.177  76.674    17.190  76.674    17.190  0.0000    0.0000  248.758 29.177  ?       ?       0.000000       29.17675 
1 1 1 8   13  7  o 664.357 32.350  543.299   51.731  558.610   76.188  530.201   70.465  666.236 47.682  650.364 45.159  15.87256       65.67268 
1 1 1 8   13  8  o 768.466 37.954  733.160   70.196  749.520   102.515 718.719   96.319  764.840 55.905  750.716 53.494  14.12390       77.37562 
1 1 1 8   13  9  o 324.121 25.704  129.282   19.949  0.0000    0.0000  129.282   19.949  ?       ?       324.121 25.704  0.000000       25.70389 
1 1 1 8   13  10 o 306.717 25.903  116.118   19.002  89.042    26.021  147.056   27.815  263.233 42.383  342.875 34.051  -79.64252      54.36760 
1 1 1 8   13  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  12 o 146.291 28.781  27.381    9.8025  27.381    9.8025  0.0000    0.0000  146.291 28.781  ?       ?       0.000000       28.78056 
1 1 1 8   13  13 o 105.084 13.519  13.637    3.3502  16.173    6.7551  12.809    3.8582  112.253 25.508  101.267 16.337  10.98569       30.29087 
1 1 1 8   13  14 o 463.468 25.028  267.112   27.900  272.485   42.899  263.174   36.730  458.659 39.114  454.687 33.700  3.971283       51.62934 
1 1 1 8   13  15 o 187.909 16.964  43.595    7.6130  0.0000    0.0000  43.595    7.6130  ?       ?       187.909 16.964  0.000000       16.96392 
1 1 1 8   13  16 o 212.047 26.169  57.224    13.113  44.547    22.558  63.694    16.116  176.090 50.465  221.716 30.949  -45.62622      59.19951 
1 1 1 8   13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   13  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   14  0  o 205.981 22.778  52.167    11.138  47.008    13.482  63.258    19.767  194.103 29.714  223.973 37.908  -29.86986      48.16587 
1 1 1 8   14  1  o 255.327 24.656  80.049    15.009  0.0000    0.0000  80.049    15.009  ?       ?       255.327 24.656  0.000000       24.65575 
1 1 1 8   14  2  o 950.205 69.417  1168.27   158.146 0.0000    0.0000  1168.27   158.146 ?       ?       950.205 69.417  0.000000       69.41745 
1 1 1 8   14  3  o 819.017 41.600  832.225   81.987  850.611   118.519 815.354   113.535 815.873 60.603  799.697 59.227  16.17578       84.73827 
1 1 1 8   14  4  o 198.598 17.257  48.184    8.1921  48.248    13.225  48.144    10.435  196.697 28.694  197.738 22.245  -1.041214      36.30659 
1 1 1 8   14  5  o 338.692 33.240  142.247   26.830  142.247   26.830  0.0000    0.0000  338.692 33.240  ?       ?       0.000000       33.24036 
1 1 1 8   14  6  f 465.989 26.151  266.084   29.302  257.913   44.447  272.366   38.971  453.870 41.005  468.864 34.674  -14.99414      53.69939 
1 1 1 8   14  7  o 355.750 21.609  154.699   18.472  145.822   28.784  160.915   24.086  341.766 35.397  361.399 27.820  -19.63263      45.02119 
1 1 1 8   14  8  o 269.690 22.356  89.334    14.425  0.0000    0.0000  89.334    14.425  ?       ?       269.690 22.356  0.000000       22.35568 
1 1 1 8   14  9  o 505.374 27.971  315.235   33.994  253.830   51.598  362.329   45.187  443.220 49.040  538.678 34.934  -95.45880      60.21054 
1 1 1 8   14  10 o 112.478 15.666  15.670    4.1389  14.285    7.2204  16.348    5.0511  105.695 27.894  114.302 18.969  -8.607025      33.73279 
1 1 1 8   14  11 o 164.902 29.450  34.712    11.294  34.712    11.294  0.0000    0.0000  164.902 29.450  ?       ?       0.000000       29.45034 
1 1 1 8   14  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   14  13 o 266.361 21.470  87.969    13.689  84.415    19.374  91.514    19.346  256.857 31.930  268.251 30.408  -11.39447      44.09244 
1 1 1 8   14  14 o 413.009 31.663  217.999   31.330  0.0000    0.0000  217.999   31.330  ?       ?       413.009 31.663  0.000000       31.66275 
1 1 1 8   14  15 o 239.919 20.526  71.731    11.775  0.0000    0.0000  71.731    11.775  ?       ?       239.919 20.526  0.000000       20.52639 
1 1 1 8   14  16 f 63.770  14.785  5.1784    2.2319  2.6060    4.2415  6.1635    2.6247  56.234  21.831  69.496  15.978  -13.26121      27.05337 
1 1 1 8   14  17 o 183.482 29.285  44.243    12.536  44.243    12.536  0.0000    0.0000  183.482 29.285  ?       ?       0.000000       29.28454 
1 1 1 8   14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   14  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   15  0  o 164.565 14.042  33.020    5.5255  23.907    11.600  35.695    6.2842  136.934 34.970  170.984 15.388  -34.04994      38.20573 
1 1 1 8   15  1  o 328.810 25.819  132.601   20.332  0.0000    0.0000  132.601   20.332  ?       ?       328.810 25.819  0.000000       25.81934 
1 1 1 8   15  2  o 889.376 36.101  975.772   77.354  985.624   110.646 966.353   108.185 883.712 52.092  875.499 51.410  8.213013       73.18859 
1 1 1 8   15  3  f 468.177 25.905  268.298   29.166  248.131   43.439  284.852   39.355  445.600 40.833  480.035 34.182  -34.43466      53.25170 
1 1 1 8   15  4  o 78.940  29.000  6.1174    7.2503  6.1174    7.2503  0.0000    0.0000  78.940  29.000  ?       ?       0.000000       28.99989 
1 1 1 8   15  5  o 214.428 22.810  56.661    11.627  58.046    14.251  53.905    20.108  215.971 27.990  204.429 42.143  11.54243       50.59116 
1 1 1 8   15  6  o 430.025 25.106  226.897   25.952  228.275   39.350  225.837   34.524  426.691 38.617  426.228 33.827  0.4631958      51.33763 
1 1 1 8   15  7  o 122.342 22.580  18.847    6.4236  0.0000    0.0000  18.847    6.4236  ?       ?       122.342 22.580  0.000000       22.57978 
1 1 1 8   15  8  o 363.490 21.425  162.021   18.718  144.161   29.405  174.189   24.271  337.701 36.654  375.262 26.970  -37.56125      45.50733 
1 1 1 8   15  9  o 98.138  17.345  12.074    3.9592  13.039    7.1006  11.639    4.7694  101.156 28.082  95.694  21.202  5.462273       35.18733 
1 1 1 8   15  10 o 141.763 29.117  25.841    9.6315  25.841    9.6315  0.0000    0.0000  141.763 29.117  ?       ?       0.000000       29.11691 
1 1 1 8   15  11 o 635.102 32.948  509.785   50.346  534.433   75.402  489.957   67.631  632.583 49.773  609.497 46.308  23.08539       67.98396 
1 1 1 8   15  12 o 374.471 23.461  174.365   21.103  166.715   33.437  179.430   27.207  356.850 39.471  376.343 30.197  -19.49316      49.69722 
1 1 1 8   15  13 o 283.490 25.330  101.165   17.154  0.0000    0.0000  101.165   17.154  ?       ?       283.490 25.330  0.000000       25.32991 
1 1 1 8   15  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   15  15 o 222.607 18.915  61.739    10.069  68.772    15.014  55.990    13.574  231.251 27.426  208.270 27.682  22.98102       38.96765 
1 1 1 8   15  16 o 73.284  23.856  6.6293    4.8400  6.6293    4.8400  0.0000    0.0000  73.284  23.856  ?       ?       0.000000       23.85640 
1 1 1 8   15  17 o 133.499 13.277  22.072    4.2224  29.191    8.1803  19.487    4.9299  150.234 23.309  124.376 16.851  25.85833       28.76208 
1 1 1 8   15  18 o 61.611  19.710  4.7079    3.3131  4.7079    3.3131  0.0000    0.0000  61.611  19.710  ?       ?       0.000000       19.71023 
1 1 1 8   15  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   15  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   16  0  o 863.229 50.246  939.059   104.263 0.0000    0.0000  939.059   104.263 ?       ?       863.229 50.246  0.000000       50.24639 
1 1 1 8   16  1  o 264.493 16.710  85.179    10.616  84.855    13.236  85.762    17.773  263.335 20.993  263.289 28.411  0.4684448E-01  35.32492 
1 1 1 8   16  2  o 539.518 30.406  358.252   39.444  363.709   60.246  354.158   52.183  536.609 46.978  532.310 40.919  4.299500       62.29977 
1 1 1 8   16  3  f 612.168 52.277  478.886   76.522  478.886   76.522  0.0000    0.0000  612.168 52.277  ?       ?       0.000000       52.27655 
1 1 1 8   16  4  o 373.522 23.111  170.915   20.739  147.923   31.654  188.206   27.451  342.705 38.949  390.333 29.345  -47.62894      48.76625 
1 1 1 8   16  5  o 221.561 17.034  59.999    9.0417  57.946    14.684  61.253    11.475  215.191 29.003  223.057 21.578  -7.865524      36.14911 
1 1 1 8   16  6  o 211.270 22.104  55.141    11.107  0.0000    0.0000  55.141    11.107  ?       ?       211.270 22.104  0.000000       22.10350 
1 1 1 8   16  7  o 278.352 18.955  94.954    12.662  87.052    20.295  99.991    16.202  262.547 32.726  284.464 23.810  -21.91638      40.47117 
1 1 1 8   16  8  o 490.540 27.296  298.631   32.199  275.208   48.697  316.828   42.921  460.718 44.327  500.496 35.757  -39.77829      56.95148 
1 1 1 8   16  9  o 250.416 30.694  79.450    18.169  79.450    18.169  0.0000    0.0000  250.416 30.694  ?       ?       0.000000       30.69357 
1 1 1 8   16  10 o 335.675 21.791  139.401   17.564  122.688   28.173  150.026   22.464  306.808 38.909  346.033 27.106  -39.22476      47.41932 
1 1 1 8   16  11 o 345.096 21.339  147.613   17.692  135.843   28.477  155.012   22.578  322.570 37.250  351.046 26.844  -28.47543      45.91497 
1 1 1 8   16  12 o 88.721  21.378  10.130    4.5246  0.0000    0.0000  10.130    4.5246  ?       ?       88.721  21.378  0.000000       21.37799 
1 1 1 8   16  13 o 477.751 26.250  288.513   30.161  300.954   46.870  279.720   39.403  472.507 41.508  461.803 35.617  10.70480       54.69456 
1 1 1 8   16  14 o 185.997 16.327  42.884    7.2573  36.964    12.701  45.754    8.8431  166.174 32.824  191.152 19.432  -24.97835      38.14476 
1 1 1 8   16  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   16  16 o 170.455 17.816  36.495    7.2234  42.988    11.168  31.825    9.4710  181.297 26.282  155.636 26.131  25.66095       37.06185 
1 1 1 8   16  17 o 114.819 13.955  16.468    3.7889  22.055    6.9927  14.146    4.5080  129.846 23.156  104.969 18.462  24.87671       29.61520 
1 1 1 8   16  18 f 132.967 16.427  22.325    5.1612  0.0000    0.0000  22.325    5.1612  ?       ?       132.967 16.427  0.000000       16.42660 
1 1 1 8   16  19 o 180.076 30.214  44.569    12.671  0.0000    0.0000  44.569    12.671  ?       ?       180.076 30.214  0.000000       30.21413 
1 1 1 8   17  0  o 132.346 17.995  21.655    5.6009  19.076    7.5995  24.720    8.2866  122.614 26.450  140.166 25.424  -17.55235      36.68793 
1 1 1 8   17  1  o 298.294 20.417  108.791   14.615  116.846   22.515  102.926   19.213  306.789 30.815  288.491 27.935  18.29807       41.59258 
1 1 1 8   17  2  o 342.417 29.778  145.238   24.372  145.238   24.372  0.0000    0.0000  342.417 29.778  ?       ?       0.000000       29.77801 
1 1 1 8   17  3  o 721.230 33.316  645.593   57.854  645.620   75.822  645.554   89.507  713.889 44.210  706.820 52.835  7.068726       68.89170 
1 1 1 8   17  4  o 210.639 18.205  54.415    9.1670  50.198    14.795  57.043    11.679  199.008 31.869  214.750 22.878  -15.74280      39.23061 
1 1 1 8   17  5  o 123.067 22.849  19.133    6.5389  0.0000    0.0000  19.133    6.5389  ?       ?       123.067 22.849  0.000000       22.84890 
1 1 1 8   17  6  o 60.263  20.943  4.0010    3.7276  1.4744    6.5460  5.2134    4.5346  63.361  26.224  67.758  23.117  -4.396660      34.95828 
1 1 1 8   17  7  o 87.406  19.813  9.7188    4.0842  10.812    7.2678  9.2143    4.9375  93.318  29.109  85.162  23.330  8.156563       37.30439 
1 1 1 8   17  8  o 360.866 28.622  163.463   24.732  159.279   31.725  169.946   39.489  351.154 38.028  356.988 46.956  -5.833954      60.42340 
1 1 1 8   17  9  o 97.713  21.410  12.217    4.9108  15.223    8.2313  10.555    6.1191  108.308 30.298  90.964  26.350  17.34371       40.15339 
1 1 1 8   17  10 o 291.416 19.211  104.994   13.441  92.890    21.434  112.839   17.255  267.415 33.965  300.203 24.008  -32.78775      41.59332 
1 1 1 8   17  11 o 332.927 28.114  141.013   22.386  0.0000    0.0000  141.013   22.386  ?       ?       332.927 28.114  0.000000       28.11426 
1 1 1 8   17  12 o 211.830 17.138  55.579    8.6895  47.962    14.879  59.522    10.705  189.942 33.679  218.070 20.576  -28.12755      39.46729 
1 1 1 8   17  13 o 85.550  18.015  9.3754    3.6031  9.8383    6.3938  9.1600    4.3616  87.646  27.297  84.063  21.430  3.583191       34.70362 
1 1 1 8   17  14 o 373.576 39.328  192.372   34.938  192.372   34.938  0.0000    0.0000  373.576 39.328  ?       ?       0.000000       39.32785 
1 1 1 8   17  15 o 207.961 19.255  54.535    9.5575  61.757    14.306  48.714    12.844  216.525 28.024  191.644 28.638  24.88071       40.06876 
1 1 1 8   17  16 o 176.664 18.630  39.479    7.8263  85.900    34.595  36.975    8.0346  218.292 62.475  170.367 19.909  47.92523       65.57089 
1 1 1 8   17  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   17  18 o 73.165  18.127  6.9945    3.1853  0.0000    0.0000  6.9945    3.1853  ?       ?       73.165  18.127  0.000000       18.12674 
1 1 1 8   18  0  o 442.164 22.104  239.211   23.520  230.998   41.248  243.169   28.631  427.853 40.412  444.423 26.809  -16.57083      48.49600 
1 1 1 8   18  1  o 419.372 25.035  216.328   25.232  216.328   25.232  0.0000    0.0000  419.372 25.035  ?       ?       0.000000       25.03517 
1 1 1 8   18  2  o 53.241  21.309  1.7049    4.1525  -3.0024   6.3177  5.2855    5.5100  52.706  23.707  70.921  25.390  -18.21460      34.73668 
1 1 1 8   18  3  o 265.646 19.057  86.540    12.140  93.446    19.471  82.147    15.529  273.048 30.032  257.229 25.334  15.81940       39.29008 
1 1 1 8   18  4  o 214.822 17.039  56.584    8.7644  0.0000    0.0000  56.584    8.7644  ?       ?       214.822 17.039  0.000000       17.03859 
1 1 1 8   18  5  o 103.771 20.282  13.631    4.8991  6.8150    8.4496  17.083    6.0130  83.514  31.190  116.061 22.269  -32.54682      38.32448 
1 1 1 8   18  6  o 147.925 17.536  27.103    6.1408  20.545    10.146  30.894    7.7143  125.435 33.047  157.305 20.824  -31.87048      39.06072 
1 1 1 8   18  7  o 488.533 34.205  304.854   40.088  279.421   50.744  347.083   65.386  457.092 46.636  500.684 54.997  -43.59210      72.10831 
1 1 1 8   18  8  o 223.630 30.825  64.344    16.200  64.344    16.200  0.0000    0.0000  223.630 30.825  ?       ?       0.000000       30.82524 
1 1 1 8   18  9  o 391.346 24.130  191.738   22.687  179.154   35.287  200.605   29.620  366.632 40.543  395.607 31.267  -28.97440      51.19905 
1 1 1 8   18  10 o 158.055 20.530  31.437    7.6489  0.0000    0.0000  31.437    7.6489  ?       ?       158.055 20.530  0.000000       20.52986 
1 1 1 8   18  11 o 52.945  18.619  3.0837    2.9514  6.5606    5.4757  1.6600    3.5040  74.423  25.402  49.355  19.634  25.06799       32.10513 
1 1 1 8   18  12 o 168.469 15.973  35.255    6.4189  41.290    11.077  32.204    7.8762  178.365 26.530  159.319 20.987  19.04616       33.82715 
1 1 1 8   18  13 o 150.416 22.254  29.066    7.8376  22.192    10.394  38.127    11.933  126.925 33.454  168.745 30.409  -41.82050      45.20921 
1 1 1 8   18  14 o 88.155  20.200  10.135    4.2067  13.589    6.6396  7.8185    5.4372  100.637 26.837  78.385  25.267  22.25209       36.85967 
1 1 1 8   18  15 o 65.906  18.735  5.5968    3.1214  0.8757    6.1648  7.2243    3.6196  58.745  24.949  74.425  19.800  -15.68025      31.85164 
1 1 1 8   18  16 o 62.209  19.969  4.8427    3.3984  0.0000    0.0000  4.8427    3.3984  ?       ?       62.209  19.969  0.000000       19.96863 
1 1 1 8   18  17 o 263.865 23.444  90.649    14.780  0.0000    0.0000  90.649    14.780  ?       ?       263.865 23.444  0.000000       23.44447 
1 1 1 8   19  0  o 302.019 30.447  114.134   21.898  114.134   21.898  0.0000    0.0000  302.019 30.447  ?       ?       0.000000       30.44695 
1 1 1 8   19  1  o 194.581 21.031  46.857    9.7226  39.956    14.072  53.160    13.449  175.930 34.364  205.637 27.801  -29.70712      44.20185 
1 1 1 8   19  2  o 535.199 29.664  357.155   38.179  348.655   56.778  364.170   51.582  517.495 45.922  533.327 40.361  -15.83276      61.13791 
1 1 1 8   19  3  o 183.176 16.466  41.230    7.2041  0.0000    0.0000  41.230    7.2041  ?       ?       183.176 16.466  0.000000       16.46588 
1 1 1 8   19  4  o 262.727 18.312  84.859    11.542  81.905    17.540  87.115    15.329  254.640 29.051  264.432 24.283  -9.791672      37.86316 
1 1 1 8   19  5  o 92.108  20.687  10.841    4.4875  9.3258    8.1548  11.499    5.3744  89.580  30.984  94.581  23.611  -5.001045      38.95528 
1 1 1 8   19  6  o 244.562 17.934  73.760    10.515  90.689    17.613  64.384    13.108  267.648 27.655  226.346 24.370  41.30223       36.86039 
1 1 1 8   19  7  o 337.914 34.571  148.329   27.806  148.329   27.806  0.0000    0.0000  337.914 34.571  ?       ?       0.000000       34.57122 
1 1 1 8   19  8  o 224.811 17.977  62.597    9.6759  62.767    16.725  62.511    11.862  219.036 32.623  223.147 22.318  -4.111557      39.52649 
1 1 1 8   19  9  o 108.463 22.759  15.210    5.7692  0.0000    0.0000  15.210    5.7692  ?       ?       108.463 22.759  0.000000       22.75919 
1 1 1 8   19  10 o 99.977  18.836  12.767    4.3796  13.104    7.3905  12.584    5.4371  99.761  28.976  98.221  23.286  1.539864       37.17299 
1 1 1 8   19  11 o 74.721  19.732  7.2128    3.6116  4.4086    6.9155  8.2644    4.2350  71.063  27.793  79.803  21.501  -8.739883      35.13897 
1 1 1 8   19  12 o 142.021 16.108  25.250    5.4254  30.396    9.9196  23.054    6.4807  151.014 28.246  134.089 20.684  16.92476       35.00956 
1 1 1 8   19  13 o 138.683 33.302  26.809    11.009  26.809    11.009  0.0000    0.0000  138.683 33.302  ?       ?       0.000000       33.30183 
1 1 1 8   19  14 o 89.537  19.675  10.468    4.1367  2.9026    7.2768  14.080    5.0283  67.563  27.774  103.810 20.789  -36.24718      34.69282 
1 1 1 8   19  15 o 159.136 20.059  32.551    7.5356  0.0000    0.0000  32.551    7.5356  ?       ?       159.136 20.059  0.000000       20.05875 
1 1 1 8   20  0  o 154.741 32.421  31.030    11.723  31.030    11.723  0.0000    0.0000  154.741 32.421  ?       ?       0.000000       32.42074 
1 1 1 8   20  1  o 323.092 20.829  128.654   16.161  119.964   25.294  134.649   21.008  306.372 34.813  328.423 26.726  -22.05096      43.88931 
1 1 1 8   20  2  o 181.116 23.682  41.175    10.107  0.0000    0.0000  41.175    10.107  ?       ?       181.116 23.682  0.000000       23.68202 
1 1 1 8   20  3  o 337.171 21.601  140.770   17.491  0.0000    0.0000  140.770   17.491  ?       ?       337.171 21.601  0.000000       21.60136 
1 1 1 8   20  4  o 111.562 20.320  15.792    5.2714  9.7926    9.4234  18.525    6.3594  93.000  33.214  120.451 22.701  -27.45171      40.23064 
1 1 1 8   20  5  o 519.512 28.798  341.922   35.978  345.591   54.434  339.077   47.943  505.541 45.072  507.034 39.476  -1.493286      59.91586 
1 1 1 8   20  6  o 72.935  27.654  5.0645    6.6978  5.0645    6.6978  0.0000    0.0000  72.935  27.654  ?       ?       0.000000       27.65445 
1 1 1 8   20  7  o 290.876 19.983  105.314   13.948  106.453   22.922  104.645   17.576  284.588 34.037  287.198 25.617  -2.610382      42.59949 
1 1 1 8   20  8  o 332.399 22.085  138.722   17.622  127.004   28.082  146.334   22.634  306.089 38.877  337.544 28.027  -31.45468      47.92617 
1 1 1 8   20  9  o 285.858 25.685  104.672   17.537  0.0000    0.0000  104.672   17.537  ?       ?       285.858 25.685  0.000000       25.68483 
1 1 1 8   20  10 o 214.459 17.781  57.484    9.1234  63.465    15.662  54.412    11.224  218.592 30.508  206.313 22.921  12.27914       38.15888 
1 1 1 8   20  11 o 379.073 22.785  183.168   20.756  180.384   32.746  185.037   26.835  359.496 38.319  373.915 29.978  -14.41919      48.65203 
1 1 1 8   20  12 o 271.733 34.613  101.774   22.192  101.774   22.192  0.0000    0.0000  271.733 34.613  ?       ?       0.000000       34.61258 
1 1 1 8   20  13 o 200.641 17.605  50.771    8.4415  57.178    15.073  47.842    10.190  204.018 31.624  192.246 22.372  11.77203       38.73724 
1 1 1 8   20  14 o 97.732  22.382  12.707    5.1672  0.0000    0.0000  12.707    5.1672  ?       ?       97.732  22.382  0.000000       22.38244 
1 1 1 8   21  0  o 201.851 15.379  49.993    7.4381  58.402    14.737  47.119    8.6162  214.057 29.283  195.213 18.503  18.84373       34.63919 
1 1 1 8   21  1  o 155.303 19.927  30.140    7.2994  33.539    12.298  28.292    9.0697  159.843 32.965  148.594 26.241  11.24948       42.13410 
1 1 1 8   21  2  o 161.848 23.916  33.219    9.0640  0.0000    0.0000  33.219    9.0640  ?       ?       161.848 23.916  0.000000       23.91644 
1 1 1 8   21  3  o 255.132 14.235  79.728    8.7334  72.860    18.988  81.571    9.8354  235.852 34.357  257.617 15.891  -21.76517      37.85408 
1 1 1 8   21  4  o 158.029 18.416  31.163    6.8944  27.808    11.673  32.960    8.5438  144.058 34.097  161.322 22.552  -17.26363      40.88077 
1 1 1 8   21  5  o 479.705 44.164  315.663   50.574  315.663   50.574  0.0000    0.0000  479.705 44.164  ?       ?       0.000000       44.16420 
1 1 1 8   21  6  o 113.926 20.614  16.606    5.4611  17.523    10.858  16.296    6.3185  114.562 35.554  111.858 24.109  2.703819       42.95727 
1 1 1 8   21  7  o 181.953 18.441  41.438    7.9892  20.234    13.734  52.283    9.8220  121.998 40.214  203.891 20.220  -81.89355      45.01102 
1 1 1 8   21  8  o 84.509  25.142  9.2794    5.5077  0.0000    0.0000  9.2794    5.5077  ?       ?       84.509  25.142  0.000000       25.14150 
1 1 1 8   21  9  o 54.440  21.848  2.0181    4.3778  0.0000    31.518  2.0578    4.4206  114.271 52.016  54.758  21.962  59.51334       56.46249 
1 1 1 8   21  10 f 281.922 19.873  100.393   13.439  90.901    22.155  105.919   16.905  254.935 37.084  286.226 24.705  -31.29178      44.55943 
1 1 1 8   21  11 o 118.891 31.439  19.680    9.1606  19.680    9.1606  0.0000    0.0000  118.891 31.439  ?       ?       0.000000       31.43919 
1 1 1 8   21  12 o 195.730 18.044  48.489    8.4306  47.607    14.850  48.908    10.241  183.194 34.850  194.320 22.229  -11.12524      41.33543 
1 1 1 8   21  13 o 192.794 21.932  48.134    10.027  0.0000    0.0000  48.134    10.027  ?       ?       192.794 21.932  0.000000       21.93235 
1 1 1 8   22  0  o 269.452 16.399  89.292    10.617  84.804    20.510  90.935    12.410  254.933 34.186  271.050 19.086  -16.11684      39.15277 
1 1 1 8   22  1  o 76.271  26.976  6.5425    6.2025  0.0000    0.0000  6.5425    6.2025  ?       ?       76.271  26.976  0.000000       26.97607 
1 1 1 8   22  2  o 171.629 16.597  36.500    6.7915  29.447    9.2683  44.678    9.9804  150.951 26.393  188.201 22.405  -37.25015      34.62016 
1 1 1 8   22  3  o 275.068 20.433  94.421    13.472  90.039    21.635  97.196    17.218  260.439 35.319  276.300 26.122  -15.86053      43.92883 
1 1 1 8   22  4  o 393.096 38.133  207.952   35.735  207.952   35.735  0.0000    0.0000  393.096 38.133  ?       ?       0.000000       38.13272 
1 1 1 8   22  5  o 218.357 18.688  59.570    9.7572  57.969    16.134  60.494    12.252  208.160 33.220  217.883 23.671  -9.723190      40.79094 
1 1 1 8   22  6  o 214.428 17.738  57.404    9.1005  74.820    15.265  47.801    11.335  240.249 26.772  192.406 24.992  47.84306       36.62455 
1 1 1 8   22  7  o 385.829 32.518  199.156   30.008  0.0000    0.0000  199.156   30.008  ?       ?       385.829 32.518  0.000000       32.51783 
1 1 1 8   22  8  o 125.270 19.732  20.125    5.7704  10.675    9.6037  25.464    7.2187  93.010  33.492  140.298 22.038  -47.28798      40.09257 
1 1 1 8   22  9  o 95.603  21.044  11.986    4.7252  12.453    7.7817  11.713    5.9471  96.239  30.135  93.530  25.597  2.709007       39.53920 
1 1 1 8   22  10 o 86.023  29.135  9.5762    7.2017  9.5762    7.2017  0.0000    0.0000  86.023  29.135  ?       ?       0.000000       29.13518 
1 1 1 8   22  11 o 150.093 17.570  28.601    6.2462  27.866    10.640  28.988    7.7157  140.718 32.040  149.070 22.108  -8.351868      38.92714 
1 1 1 8   23  0  o 220.365 32.533  63.833    16.788  0.0000    0.0000  63.833    16.788  ?       ?       220.365 32.533  0.000000       32.53345 
1 1 1 8   23  1  o 141.829 15.517  24.980    5.2265  24.880    8.8502  25.033    6.4765  137.707 27.583  140.849 19.574  -3.141754      33.82261 
1 1 1 8   23  2  o 219.739 18.867  60.284    9.9124  60.141    16.191  60.369    12.536  212.865 32.538  217.587 24.278  -4.722092      40.59714 
1 1 1 8   23  3  o 106.851 34.778  15.081    10.286  15.081    10.286  0.0000    0.0000  106.851 34.778  ?       ?       0.000000       34.77775 
1 1 1 8   23  4  o 161.379 19.079  32.869    7.2897  32.156    12.876  33.205    8.8433  152.114 35.683  160.465 23.526  -8.351013      42.74003 
1 1 1 8   23  5  o 199.460 18.560  50.026    8.8348  48.410    15.173  50.854    10.867  187.339 34.829  199.025 23.042  -11.68527      41.76063 
1 1 1 8   23  6  o 156.465 17.401  30.819    6.4619  0.0000    0.0000  30.819    6.4619  ?       ?       156.465 17.401  0.000000       17.40055 
1 1 1 8   23  7  o 238.840 19.689  72.239    11.252  54.522    18.353  82.910    14.243  193.224 40.634  253.506 23.541  -60.28172      46.96079 
1 1 1 8   23  8  o 197.929 19.108  49.778    9.0171  33.815    15.253  58.353    11.180  149.841 40.988  212.710 22.092  -62.86989      46.56278 
1 1 1 8   23  9  o 150.486 33.447  32.099    11.836  32.099    11.836  0.0000    0.0000  150.486 33.447  ?       ?       0.000000       33.44694 
1 1 1 8   24  0  o 175.158 17.495  38.306    7.2993  40.563    10.288  36.019    10.358  177.518 24.672  166.237 26.712  11.28033       36.36277 
1 1 1 8   24  1  o 164.668 44.035  39.624    17.845  0.0000    0.0000  39.624    17.845  ?       ?       164.668 44.035  0.000000       44.03486 
1 1 1 8   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   24  3  o 300.027 15.936  111.714   11.501  118.331   25.062  109.949   12.945  293.108 36.184  296.429 18.176  -3.320557      40.49212 
1 1 1 8   24  4  o 161.874 19.335  33.280    7.4071  38.145    12.627  30.727    9.1459  166.588 32.565  152.644 25.732  13.94359       41.50418 
1 1 1 8   24  5  o 406.513 34.364  226.716   33.410  0.0000    0.0000  226.716   33.410  ?       ?       406.513 34.364  0.000000       34.36392 
1 1 1 8   24  6  o 252.527 20.475  81.337    12.376  64.496    20.235  91.401    15.643  208.191 41.713  264.585 24.777  -56.39439      48.51677 
1 1 1 8   24  7  o 246.692 19.680  77.462    11.624  73.451    19.042  79.844    14.675  227.444 35.865  246.688 24.985  -19.24391      43.70969 
1 1 1 8   25  0  o 119.802 23.398  18.802    6.5246  29.573    11.653  13.883    7.8748  146.030 33.732  101.523 30.027  44.50722       45.16091 
1 1 1 8   25  1  o 67.106  29.520  -0.8520   9.2567  -0.8520   9.2567  0.0000    0.0000  67.106  29.520  ?       ?       0.000000       29.52038 
1 1 1 8   25  2  o 301.244 21.137  115.322   15.275  124.382   23.803  108.980   19.916  302.326 33.155  286.442 29.208  15.88403       44.18581 
1 1 1 8   25  3  o 228.219 39.045  74.847    20.740  85.618    52.014  72.811    22.615  189.698 75.585  220.305 44.061  -30.60716      87.48962 
1 1 1 8   25  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 8   25  5  o 227.353 19.881  65.932    10.803  51.455    17.937  74.173    13.533  185.144 41.191  238.540 23.816  -53.39601      47.58078 
1 1 1 8   26  0  o 122.248 31.402  20.761    9.3162  20.761    9.3162  0.0000    0.0000  122.248 31.402  ?       ?       0.000000       31.40202 
1 1 1 8   26  1  o 79.161  25.916  8.0543    5.7079  16.416    10.563  4.6054    6.7837  108.321 35.242  70.285  27.516  38.03580       44.71125 
1 1 1 8   26  2  o 270.300 20.811  93.420    13.476  100.879   22.197  89.066    16.959  267.892 35.169  258.560 27.594  9.332367       44.70202 
1 1 1 8   26  3  o 114.987 28.971  18.292    8.0377  0.0000    0.0000  18.292    8.0377  ?       ?       114.987 28.971  0.000000       28.97086 
1 1 1 8   27  0  o 60.296  24.550  2.4371    5.6174  -11.4524  10.571  7.9034    6.6313  57.269  27.341  79.688  27.917  -22.41942      39.07568 
1 1 1 9   -29 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -29 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 4  o 117.320 31.226  18.778    8.9999  0.0000    0.0000  18.778    8.9999  ?       ?       117.320 31.226  0.000000       31.22647 
1 1 1 9   -28 5  o 295.323 21.491  110.353   15.217  128.585   21.584  92.334    21.458  313.311 28.860  260.445 35.012  52.86581       45.37318 
1 1 1 9   -28 6  o 145.579 24.338  27.594    8.2521  21.893    11.658  33.320    11.683  125.174 36.403  156.575 31.988  -31.40125      48.46020 
1 1 1 9   -28 7  o 301.740 21.134  114.939   15.298  117.009   17.658  108.711   30.631  302.283 24.404  269.950 48.796  32.33231       54.55823 
1 1 1 9   -28 8  o 198.792 20.184  49.933    9.5529  59.853    12.258  34.589    15.245  215.964 23.910  155.208 40.325  60.75687       46.88093 
1 1 1 9   -28 9  o 302.704 18.010  114.237   13.102  116.059   18.384  112.356   18.678  300.349 25.598  294.829 26.524  5.519836       36.86164 
1 1 1 9   -28 10 o 284.739 21.234  102.333   14.492  85.319    27.480  108.888   17.057  238.508 49.351  291.735 24.442  -53.22665      55.07230 
1 1 1 9   -28 11 o 204.252 21.710  52.988    10.541  83.428    22.616  44.540    11.915  244.373 39.695  184.288 27.631  60.08435       48.36500 
1 1 1 9   -28 12 o 90.606  27.323  10.746    6.4718  -5.8758   9.3164  26.248    8.9971  60.060  27.688  140.776 27.459  -80.71559      38.99485 
1 1 1 9   -28 13 o 272.173 47.616  108.946   30.149  0.0000    0.0000  108.946   30.149  ?       ?       272.173 47.616  0.000000       47.61622 
1 1 1 9   -28 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -28 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 1  o 134.952 22.113  23.508    6.9552  25.825    8.8086  19.671    11.334  139.511 27.130  119.055 36.213  20.45546       45.24839 
1 1 1 9   -27 2  o 110.210 23.594  15.942    6.0882  25.257    9.1657  8.5859    8.1445  137.387 28.566  85.501  30.836  51.88677       42.03450 
1 1 1 9   -27 3  o 248.597 29.605  81.404    17.419  0.0000    0.0000  81.404    17.419  ?       ?       248.597 29.605  0.000000       29.60506 
1 1 1 9   -27 4  o 130.958 21.387  22.020    6.5287  24.288    9.1296  19.646    9.3400  134.751 28.928  120.158 31.732  14.59284       42.93914 
1 1 1 9   -27 5  o 318.570 18.966  126.643   14.521  123.140   18.648  132.038   23.142  310.360 25.102  317.264 30.593  -6.903809      39.57320 
1 1 1 9   -27 6  o 143.986 24.554  26.890    8.2295  21.529    11.659  32.213    11.618  124.993 36.420  154.512 32.190  -29.51914      48.60703 
1 1 1 9   -27 7  o 124.007 35.358  21.079    11.101  21.079    11.101  0.0000    0.0000  124.007 35.358  ?       ?       0.000000       35.35796 
1 1 1 9   -27 8  o 203.796 15.969  51.452    7.7944  42.954    10.463  62.050    11.684  183.002 24.280  221.437 22.153  -38.43553      32.86713 
1 1 1 9   -27 9  o 232.473 17.925  67.266    9.9827  51.869    15.822  77.450    12.867  195.970 34.712  247.852 21.723  -51.88191      40.94910 
1 1 1 9   -27 10 o 245.433 24.520  76.812    14.335  0.0000    0.0000  76.812    14.335  ?       ?       245.433 24.520  0.000000       24.52015 
1 1 1 9   -27 11 o 268.573 17.495  89.529    11.282  88.419    15.992  90.629    15.918  262.910 25.516  266.473 25.037  -3.563721      35.74769 
1 1 1 9   -27 12 o 82.534  28.168  8.2684    6.7333  7.6792    9.3370  8.9069    9.7191  86.054  32.646  89.902  33.476  -3.847626      46.75922 
1 1 1 9   -27 13 o 287.446 26.440  106.038   18.143  106.038   18.143  0.0000    0.0000  287.446 26.440  ?       ?       0.000000       26.44016 
1 1 1 9   -27 14 o 175.643 19.850  38.862    8.2699  47.777    13.589  33.618    10.422  189.983 30.671  159.968 28.006  30.01517       41.53395 
1 1 1 9   -27 15 o 178.760 19.993  40.280    8.4808  35.830    10.906  47.086    13.488  165.013 28.401  188.474 30.699  -23.46083      41.82148 
1 1 1 9   -27 16 o 236.606 29.246  73.241    16.351  0.0000    0.0000  73.241    16.351  ?       ?       236.606 29.246  0.000000       29.24577 
1 1 1 9   -27 17 o 140.751 25.675  25.917    8.4033  28.333    10.908  22.390    13.180  144.553 32.093  126.758 39.144  17.79573       50.61813 
1 1 1 9   -27 18 o 107.671 28.659  15.532    7.5806  16.530    9.7744  14.026    12.008  110.543 33.630  105.294 37.506  5.248451       50.37513 
1 1 1 9   -27 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -27 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -26 0  o 284.921 20.179  102.062   13.791  91.236    19.607  112.663   19.401  261.898 31.651  294.458 27.613  -32.55954      42.00286 
1 1 1 9   -26 1  o 51.152  22.360  -0.7404   5.2356  4.4514    7.6335  -5.3524   7.1945  73.352  29.043  52.032  24.108  21.32067       37.74520 
1 1 1 9   -26 2  o 54.377  24.958  -4.6182   7.4549  0.0000    0.0000  -4.6182   7.4549  ?       ?       54.377  24.958  0.000000       24.95792 
1 1 1 9   -26 3  o 52.556  23.032  -0.9210   5.5867  -10.7554  7.8209  9.3256    7.9832  48.017  23.081  87.925  30.643  -39.90786      38.36287 
1 1 1 9   -26 4  o 138.884 20.148  24.460    6.5585  20.493    9.4744  28.110    9.0879  123.309 31.664  146.693 26.642  -23.38409      41.38107 
1 1 1 9   -26 5  o 152.648 19.192  29.320    6.9169  28.380    10.233  30.110    9.3860  146.173 30.002  152.078 26.529  -5.905075      40.04860 
1 1 1 9   -26 6  o 98.100  33.932  11.882    9.7806  11.882    9.7806  0.0000    0.0000  98.100  33.932  ?       ?       0.000000       33.93247 
1 1 1 9   -26 7  f 309.561 17.168  118.450   12.781  124.777   18.082  112.134   18.067  314.292 24.012  297.056 25.437  17.23557       34.98024 
1 1 1 9   -26 8  o 180.391 18.451  40.602    7.9224  49.863    11.354  31.815    11.060  197.913 24.269  155.045 30.634  42.86821       39.08231 
1 1 1 9   -26 9  o 160.889 26.374  33.464    9.8897  0.0000    0.0000  33.464    9.8897  ?       ?       160.889 26.374  0.000000       26.37414 
1 1 1 9   -26 10 o 251.370 14.681  77.650    8.8707  86.658    12.239  67.680    12.875  263.924 19.342  231.463 23.360  32.46097       30.32871 
1 1 1 9   -26 11 o 359.471 17.024  159.403   14.732  166.956   19.066  148.211   23.209  365.485 21.705  340.082 28.531  25.40308       35.84855 
1 1 1 9   -26 12 o 156.978 26.164  31.848    9.5670  31.848    9.5670  0.0000    0.0000  156.978 26.164  ?       ?       0.000000       26.16426 
1 1 1 9   -26 13 o 135.018 23.118  23.385    7.2649  20.187    10.516  26.306    10.048  122.443 34.243  140.788 30.450  -18.34509      45.82346 
1 1 1 9   -26 14 o 279.437 22.310  98.109    14.926  146.387   29.105  80.882    17.386  331.148 37.040  249.977 29.368  81.17024       47.26955 
1 1 1 9   -26 15 o 91.775  33.207  9.6855    9.4550  0.0000    0.0000  9.6855    9.4550  ?       ?       91.775  33.207  0.000000       33.20745 
1 1 1 9   -26 16 o 264.335 19.254  87.082    12.203  85.206    19.237  88.345    15.785  254.657 31.995  263.405 25.127  -8.747360      40.68162 
1 1 1 9   -26 17 o 292.318 22.292  107.624   15.613  93.191    21.538  123.611   22.667  264.381 34.571  307.695 30.932  -43.31445      46.38961 
1 1 1 9   -26 18 o 101.964 32.163  13.644    8.8482  7.8418    11.404  22.423    14.026  90.868  35.645  127.382 40.533  -36.51453      53.97725 
1 1 1 9   -26 19 f 136.205 31.246  25.038    10.056  25.738    11.703  23.061    19.655  136.613 35.250  130.587 47.785  6.026489       59.37963 
1 1 1 9   -26 20 o 118.874 23.495  18.415    6.5038  26.455    11.657  14.781    7.8371  138.401 34.899  105.097 29.622  33.30410       45.77530 
1 1 1 9   -26 21 o 165.906 29.294  36.594    11.304  0.0000    0.0000  36.594    11.304  ?       ?       165.906 29.294  0.000000       29.29367 
1 1 1 9   -26 22 o 164.149 31.592  36.470    12.065  10.352    22.193  47.427    14.375  112.420 47.523  186.835 33.080  -74.41515      57.90283 
1 1 1 9   -26 23 o 119.214 31.459  19.518    9.1842  20.447    11.946  18.175    14.361  120.655 37.269  115.750 41.038  4.904243       55.43511 
1 1 1 9   -26 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -26 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -25 0  o 328.486 16.857  133.499   13.323  133.007   18.793  133.995   18.892  323.750 24.219  324.930 24.258  -1.180237      34.27828 
1 1 1 9   -25 1  o 113.491 27.876  17.074    7.5817  19.113    12.113  15.761    9.7213  119.043 37.642  108.957 33.613  10.08598       50.46560 
1 1 1 9   -25 2  f 59.340  25.102  0.7534    6.1989  -3.9798   11.489  2.6972    7.3626  70.954  31.937  68.513  28.026  2.440788       42.49032 
1 1 1 9   -25 3  o 247.003 20.362  76.214    12.035  80.836    14.056  63.519    23.295  253.159 23.257  210.811 46.972  42.34827       52.41455 
1 1 1 9   -25 4  o 292.173 18.149  105.661   12.739  116.321   20.328  98.767    16.347  301.476 28.259  279.639 24.460  21.83737       37.37410 
1 1 1 9   -25 5  o 225.843 23.853  64.414    12.809  64.414    12.809  0.0000    0.0000  225.843 23.853  ?       ?       0.000000       23.85269 
1 1 1 9   -25 6  o 78.019  28.573  6.4702    7.0298  4.1936    9.5760  9.1311    10.353  79.365  32.149  92.633  34.539  -13.26797      47.18552 
1 1 1 9   -25 7  o 207.396 17.281  53.195    8.5741  45.827    12.032  60.796    12.222  189.063 27.137  219.731 23.398  -30.66864      35.83133 
1 1 1 9   -25 8  o 73.622  30.030  3.1704    8.4240  0.0000    0.0000  3.1704    8.4240  ?       ?       73.622  30.030  0.000000       30.03021 
1 1 1 9   -25 9  o 272.035 16.374  91.034    10.704  94.077    14.868  87.759    15.422  274.257 22.657  264.065 24.469  10.19247       33.34806 
1 1 1 9   -25 10 o 70.090  26.416  4.7081    6.0904  0.8493    8.2339  9.3696    9.0499  67.981  28.851  90.861  32.538  -22.88012      43.48672 
1 1 1 9   -25 11 o 287.440 24.884  103.984   17.098  103.984   17.098  0.0000    0.0000  287.440 24.884  ?       ?       0.000000       24.88430 
1 1 1 9   -25 12 o 251.066 17.893  77.876    10.774  86.130    14.616  68.054    15.944  262.054 23.347  230.167 29.361  31.88707       37.51221 
1 1 1 9   -25 13 o 184.565 17.072  42.163    7.5206  37.077    9.1901  52.472    13.085  171.298 22.787  202.442 27.483  -31.14392      35.70074 
1 1 1 9   -25 14 o 80.871  32.599  4.5758    9.7924  0.0000    0.0000  4.5758    9.7924  ?       ?       80.871  32.599  0.000000       32.59892 
1 1 1 9   -25 15 o 113.261 24.472  16.625    6.4959  11.593    9.0163  22.056    9.3669  96.899  32.600  129.110 30.533  -32.21069      44.66582 
1 1 1 9   -25 16 o 71.256  27.110  4.7716    6.4503  9.2283    9.6866  1.2209    8.6460  91.438  33.532  70.058  29.641  21.37941       44.75475 
1 1 1 9   -25 17 o 158.952 22.171  32.027    8.2768  25.658    10.936  40.567    12.664  138.303 33.178  175.704 30.986  -37.40042      45.39743 
1 1 1 9   -25 18 o 74.672  31.794  1.2527    10.055  1.2527    10.055  0.0000    0.0000  74.672  31.794  ?       ?       0.000000       31.79420 
1 1 1 9   -25 19 o 75.426  30.498  3.9288    8.6005  1.2230    9.6004  14.926    19.355  73.005  31.075  117.766 46.365  -44.76093      55.81543 
1 1 1 9   -25 20 o 115.672 30.426  17.920    8.6088  21.550    13.132  15.184    11.401  125.404 39.129  108.344 36.658  17.05949       53.61768 
1 1 1 9   -25 21 o 111.629 32.668  16.783    9.3626  0.0000    0.0000  16.783    9.3626  ?       ?       111.629 32.668  0.000000       32.66812 
1 1 1 9   -25 22 o 130.683 27.468  22.663    8.3905  26.124    11.099  18.047    12.818  137.984 33.628  115.741 38.870  22.24314       51.39755 
1 1 1 9   -25 23 f 120.727 32.467  19.957    9.6674  25.810    13.116  12.996    14.304  135.065 38.408  105.631 40.328  29.43414       55.69131 
1 1 1 9   -25 24 o 114.433 37.504  17.974    11.952  17.974    11.952  0.0000    0.0000  114.433 37.504  ?       ?       0.000000       37.50417 
1 1 1 9   -25 25 o 88.364  32.912  8.9937    9.3956  13.028    12.409  3.5735    14.383  102.321 37.878  88.413  37.845  13.90865       53.54432 
1 1 1 9   -25 26 o 246.501 21.675  77.676    12.768  72.506    16.264  85.978    20.611  232.665 29.626  248.729 35.315  -16.06471      46.09591 
1 1 1 9   -25 27 o 428.520 30.058  245.665   30.899  0.0000    0.0000  245.665   30.899  ?       ?       428.520 30.058  0.000000       30.05777 
1 1 1 9   -24 0  o 199.550 15.140  49.080    7.2393  42.201    9.7692  57.459    10.781  182.586 22.647  214.011 21.143  -31.42503      30.98242 
1 1 1 9   -24 1  o 163.099 29.572  34.772    11.215  0.0000    0.0000  34.772    11.215  ?       ?       163.099 29.572  0.000000       29.57159 
1 1 1 9   -24 2  o 183.520 20.405  42.145    8.8880  42.458    12.898  41.861    12.265  180.389 30.717  179.679 29.281  0.7097473      42.43706 
1 1 1 9   -24 3  o 442.493 20.768  242.713   22.125  244.430   31.480  241.037   31.101  437.951 29.954  435.011 29.794  2.940125       42.24815 
1 1 1 9   -24 4  o 250.916 29.441  80.547    17.495  80.547    17.495  0.0000    0.0000  250.916 29.441  ?       ?       0.000000       29.44054 
1 1 1 9   -24 5  o 152.240 20.046  29.032    7.1888  28.755    9.7289  29.366    10.669  149.075 28.062  149.881 30.523  -0.8061218     41.46194 
1 1 1 9   -24 6  o 123.267 23.493  19.443    6.7362  20.047    9.2733  18.770    9.8016  123.479 31.122  119.430 32.932  4.048355       45.31119 
1 1 1 9   -24 7  o 352.572 24.933  155.463   21.086  0.0000    0.0000  155.463   21.086  ?       ?       352.572 24.933  0.000000       24.93309 
1 1 1 9   -24 8  o 157.615 19.383  30.978    7.2205  30.968    9.9042  30.990    10.549  155.236 27.430  154.681 29.321  0.5551300      40.15131 
1 1 1 9   -24 9  o 268.190 18.055  88.596    11.622  94.671    14.775  78.739    18.822  275.824 22.380  247.366 32.286  28.45793       39.28433 
1 1 1 9   -24 10 o 189.430 24.819  45.309    11.078  45.309    11.078  0.0000    0.0000  189.430 24.819  ?       ?       0.000000       24.81858 
1 1 1 9   -24 11 o 261.263 20.943  84.680    13.099  91.603    18.134  77.124    18.943  268.879 28.362  244.480 32.931  24.39879       43.46120 
1 1 1 9   -24 12 o 83.380  28.443  8.1689    6.8652  4.0585    8.9295  14.111    10.736  77.568  31.178  106.682 35.569  -29.11438      47.29890 
1 1 1 9   -24 13 o 251.488 30.797  80.998    18.309  0.0000    0.0000  80.998    18.309  ?       ?       251.488 30.797  0.000000       30.79738 
1 1 1 9   -24 14 o 307.341 21.696  117.328   15.995  113.543   22.129  121.468   23.146  297.904 31.232  308.030 31.570  -10.12625      44.40867 
1 1 1 9   -24 15 o 109.848 27.998  15.737    7.4459  13.774    9.7591  18.471    11.518  104.501 33.865  118.870 36.573  -14.36944      49.84423 
1 1 1 9   -24 16 o 325.889 20.409  131.614   15.977  119.713   20.518  149.945   25.464  307.267 27.965  342.228 31.162  -34.96078      41.86989 
1 1 1 9   -24 17 o 138.242 34.356  25.532    11.416  25.532    11.416  0.0000    0.0000  138.242 34.356  ?       ?       0.000000       34.35613 
1 1 1 9   -24 18 o 140.147 22.315  24.963    7.2973  41.833    13.513  18.018    8.6702  178.234 32.605  116.811 30.441  61.42279       44.60642 
1 1 1 9   -24 19 o 190.669 20.613  45.542    9.3378  45.412    12.194  45.727    14.520  187.724 27.740  185.792 33.609  1.931335       43.57782 
1 1 1 9   -24 20 o 98.185  37.818  9.7473    12.655  0.0000    0.0000  9.7473    12.655  ?       ?       98.185  37.818  0.000000       37.81767 
1 1 1 9   -24 21 o 290.239 20.633  105.283   14.364  99.207    15.616  138.666   36.603  280.399 23.278  309.473 50.748  -29.07370      55.83236 
1 1 1 9   -24 22 o 251.880 18.349  78.962    11.081  73.939    14.666  85.642    16.915  240.276 25.681  257.642 27.626  -17.36586      37.71864 
1 1 1 9   -24 23 o 145.365 33.002  28.751    11.316  28.751    11.316  0.0000    0.0000  145.365 33.002  ?       ?       0.000000       33.00161 
1 1 1 9   -24 24 o 239.027 18.260  71.407    10.458  65.070    12.860  83.775    17.967  225.339 24.008  252.018 30.127  -26.67978      38.52294 
1 1 1 9   -24 25 o 221.697 21.795  62.520    11.514  71.400    17.154  55.238    15.534  230.961 31.591  201.866 33.015  29.09468       45.69448 
1 1 1 9   -24 26 o 161.978 41.785  38.583    16.448  0.0000    0.0000  38.583    16.448  ?       ?       161.978 41.785  0.000000       41.78515 
1 1 1 9   -24 27 o 177.957 25.577  41.655    10.673  46.228    13.348  33.546    17.774  184.212 31.120  147.589 45.436  36.62387       55.07196 
1 1 1 9   -24 28 o 234.185 25.169  71.749    14.007  75.706    18.231  66.047    21.884  234.333 33.149  208.241 44.855  26.09216       55.77497 
1 1 1 9   -23 0  o 255.183 22.392  81.403    13.655  0.0000    0.0000  81.403    13.655  ?       ?       255.183 22.392  0.000000       22.39171 
1 1 1 9   -23 1  o 333.016 18.713  136.777   14.985  135.155   19.246  139.274   23.878  328.589 24.436  330.504 30.261  -1.914917      38.89499 
1 1 1 9   -23 2  o 239.330 19.596  70.928    11.223  71.602    16.114  70.293    15.642  237.136 28.731  235.191 28.103  1.944885       40.19028 
1 1 1 9   -23 3  o 134.924 30.737  23.821    9.7878  23.821    9.7878  0.0000    0.0000  134.924 30.737  ?       ?       0.000000       30.73671 
1 1 1 9   -23 4  f 399.149 17.339  195.369   16.669  193.508   22.154  197.797   25.306  394.749 23.351  397.521 26.520  -2.771942      35.33504 
1 1 1 9   -23 5  o 469.782 20.741  272.102   23.466  289.107   33.454  255.632   32.924  479.521 29.033  449.885 30.493  29.63593       42.10398 
1 1 1 9   -23 6  o 378.230 26.943  179.049   24.442  0.0000    0.0000  179.049   24.442  ?       ?       378.230 26.943  0.000000       26.94308 
1 1 1 9   -23 7  o 492.478 19.642  298.124   23.307  289.996   30.729  309.133   35.763  482.175 26.499  495.632 30.028  -13.45700      40.04893 
1 1 1 9   -23 8  o 435.819 18.095  232.880   18.998  247.598   25.070  213.029   29.115  447.154 23.304  411.544 29.499  35.60962       37.59338 
1 1 1 9   -23 9  o 367.493 21.879  166.889   19.323  166.889   19.323  0.0000    0.0000  367.493 21.879  ?       ?       0.000000       21.87856 
1 1 1 9   -23 10 o 132.708 24.584  22.448    7.5864  21.111    8.2303  30.009    19.566  127.917 27.471  150.268 47.879  -22.35085      55.20049 
1 1 1 9   -23 11 o 314.424 18.743  121.537   14.164  95.359    17.741  167.547   23.520  275.612 27.009  366.100 26.796  -90.48727      38.04618 
1 1 1 9   -23 12 o 250.799 19.788  77.666    11.884  90.945    16.434  63.107    17.207  269.599 25.554  221.336 33.226  48.26300       41.91611 
1 1 1 9   -23 13 o 357.927 26.521  160.224   22.755  143.047   39.103  169.019   27.980  322.948 51.912  364.781 32.099  -41.83255      61.03453 
1 1 1 9   -23 14 o 355.267 18.088  154.989   15.463  160.832   21.201  148.348   22.602  359.371 24.584  343.773 27.461  15.59760       36.85767 
1 1 1 9   -23 15 o 339.111 18.006  141.287   14.688  141.837   20.005  140.644   21.635  337.179 24.748  334.727 27.001  2.452057       36.62702 
1 1 1 9   -23 16 o 247.254 22.036  76.075    13.016  76.075    13.016  0.0000    0.0000  247.254 22.036  ?       ?       0.000000       22.03586 
1 1 1 9   -23 17 o 308.526 18.438  117.256   13.671  140.328   19.092  92.977    19.585  335.484 23.725  269.787 30.610  65.69684       38.72735 
1 1 1 9   -23 18 o 304.800 16.844  114.152   12.347  120.837   18.763  109.046   16.397  310.292 25.265  295.581 23.163  14.71130       34.27607 
1 1 1 9   -23 19 f 528.003 28.998  353.178   36.822  0.0000    0.0000  353.178   36.822  ?       ?       528.003 28.998  0.000000       28.99756 
1 1 1 9   -23 20 o 157.087 25.136  31.578    9.2115  30.772    12.928  32.409    13.128  151.213 35.944  155.309 35.754  -4.096054      50.69852 
1 1 1 9   -23 21 o 191.463 23.748  46.453    10.742  46.896    14.659  45.939    15.786  188.238 33.484  184.725 36.692  3.512512       49.67310 
1 1 1 9   -23 22 o 183.888 25.613  43.342    11.063  43.342    11.063  0.0000    0.0000  183.888 25.613  ?       ?       0.000000       25.61251 
1 1 1 9   -23 23 o 333.476 18.456  138.032   14.801  147.900   20.153  126.477   21.808  341.649 24.598  312.795 29.217  28.85431       38.19293 
1 1 1 9   -23 24 o 315.152 19.215  123.901   14.550  113.723   18.962  138.478   22.692  297.464 26.687  326.638 29.080  -29.17349      39.46916 
1 1 1 9   -23 25 o 172.395 39.957  42.225    16.305  0.0000    0.0000  42.225    16.305  ?       ?       172.395 39.957  0.000000       39.95742 
1 1 1 9   -23 26 o 290.538 20.398  106.394   14.217  107.233   21.864  105.780   18.713  282.737 32.629  284.842 27.556  -2.105103      42.70763 
1 1 1 9   -23 27 o 167.992 26.091  37.101    10.238  40.199    12.561  30.968    17.674  172.039 31.398  143.401 45.485  28.63846       55.26955 
1 1 1 9   -23 28 f 171.060 24.999  38.418    10.019  26.726    14.406  49.373    13.944  134.390 40.815  190.184 31.468  -55.79462      51.53778 
1 1 1 9   -23 29 o 225.985 25.218  66.960    13.524  67.266    14.529  64.973    37.009  225.019 27.303  179.247 65.573  45.77133       71.03053 
1 1 1 9   -22 0  o 228.873 18.760  64.701    10.275  75.961    14.523  53.416    14.540  246.142 24.776  203.963 30.459  42.17953       39.26379 
1 1 1 9   -22 1  f 177.910 16.014  38.953    6.8047  36.080    9.5631  41.899    9.6847  169.112 24.104  182.972 22.390  -13.85942      32.89888 
1 1 1 9   -22 2  o 200.323 30.003  51.291    14.064  51.291    14.064  0.0000    0.0000  200.323 30.003  ?       ?       0.000000       30.00265 
1 1 1 9   -22 3  o 250.817 16.003  77.044    9.6400  84.825    14.494  70.872    12.909  261.230 23.224  238.780 22.665  22.45015       32.45071 
1 1 1 9   -22 4  o 213.365 14.059  55.616    7.2015  62.935    10.856  49.866    9.6236  225.683 20.137  200.692 20.134  24.99092       28.47572 
1 1 1 9   -22 5  o 361.489 25.633  162.407   22.226  0.0000    0.0000  162.407   22.226  ?       ?       361.489 25.633  0.000000       25.63347 
1 1 1 9   -22 6  f 508.410 21.997  318.109   26.936  330.052   38.393  306.530   37.802  513.014 31.145  493.897 31.873  19.11728       44.56337 
1 1 1 9   -22 7  o 378.507 16.585  174.961   15.119  175.120   22.968  174.840   20.084  375.760 25.468  376.670 22.184  -0.9097595     33.77500 
1 1 1 9   -22 8  o 269.468 15.515  88.676    10.050  88.729    12.366  88.573    17.250  268.733 19.187  266.168 27.228  2.565521       33.30899 
1 1 1 9   -22 9  o 205.143 20.076  51.979    9.8157  51.979    9.8157  0.0000    0.0000  205.143 20.076  ?       ?       0.000000       20.07588 
1 1 1 9   -22 10 o 137.140 20.079  23.485    6.4510  19.908    8.1566  29.459    10.542  124.416 27.851  151.442 29.894  -27.02614      40.85737 
1 1 1 9   -22 11 o 270.690 16.122  89.562    10.488  85.961    14.180  93.911    15.585  263.621 22.495  275.273 23.681  -11.65274      32.66151 
1 1 1 9   -22 12 o 150.567 31.504  29.306    11.084  0.0000    0.0000  29.306    11.084  ?       ?       150.567 31.504  0.000000       31.50432 
1 1 1 9   -22 13 o 376.403 20.906  174.275   18.923  202.976   29.600  154.439   24.608  402.097 30.725  351.091 29.299  51.00635       42.45529 
1 1 1 9   -22 14 o 497.980 27.281  308.674   32.673  280.862   45.818  337.452   46.606  466.098 41.139  513.723 37.843  -47.62473      55.89750 
1 1 1 9   -22 15 o 228.340 29.533  66.073    15.899  66.073    15.899  0.0000    0.0000  228.340 29.533  ?       ?       0.000000       29.53251 
1 1 1 9   -22 16 f 318.864 22.213  125.833   16.993  179.663   24.317  74.453    23.757  379.306 26.725  236.352 43.227  142.9542       50.82110 
1 1 1 9   -22 17 o 298.547 17.534  109.415   12.582  101.058   15.326  126.689   22.036  285.360 22.427  316.878 29.130  -31.51846      36.76333 
1 1 1 9   -22 18 o 430.729 37.254  239.926   38.359  0.0000    0.0000  239.926   38.359  ?       ?       430.729 37.254  0.000000       37.25385 
1 1 1 9   -22 19 o 260.889 15.077  83.354    9.4561  82.121    13.267  84.628    13.481  257.033 21.579  260.946 21.593  -3.913116      30.52685 
1 1 1 9   -22 20 o 293.980 17.895  106.456   12.641  108.910   21.159  105.094   15.763  291.968 30.465  290.345 22.667  1.622650       37.97276 
1 1 1 9   -22 21 f 302.530 24.558  114.910   17.782  116.682   21.933  111.512   30.379  301.769 30.524  285.285 45.645  16.48434       54.91098 
1 1 1 9   -22 22 o 161.726 31.822  34.498    11.982  35.533    13.694  31.118    24.749  162.557 35.858  150.940 53.835  11.61690       64.68332 
1 1 1 9   -22 23 o 175.833 20.983  38.904    8.7318  42.746    10.467  30.114    15.834  183.226 24.258  147.038 42.324  36.18781       48.78301 
1 1 1 9   -22 24 o 102.926 32.533  13.800    9.0489  6.9877    13.281  19.701    12.362  93.703  37.896  120.902 38.001  -27.19921      53.66700 
1 1 1 9   -22 25 f 532.799 30.837  369.794   39.496  352.695   75.995  376.121   46.231  455.516 71.452  529.889 36.358  -74.37323      80.17036 
1 1 1 9   -22 26 o 330.666 19.240  136.742   15.293  120.874   23.531  148.346   20.122  301.000 32.917  340.745 24.626  -39.74460      41.10926 
1 1 1 9   -22 27 o 189.382 25.437  46.647    11.336  63.923    14.955  23.311    17.381  220.028 28.847  128.199 45.174  91.82864       53.59905 
1 1 1 9   -22 28 o 69.926  30.058  0.9502    9.1434  0.9502    9.1434  0.0000    0.0000  69.926  30.058  ?       ?       0.000000       30.05765 
1 1 1 9   -22 29 o 226.816 21.272  65.822    11.512  73.088    14.389  52.895    19.191  236.181 25.646  187.336 43.300  48.84500       50.32499 
1 1 1 9   -22 30 o 304.099 25.700  121.340   18.692  108.894   31.447  128.140   23.243  258.635 52.165  306.132 31.918  -47.49756      61.15461 
1 1 1 9   -21 0  o 591.270 24.126  432.603   34.367  413.436   48.501  451.931   48.703  570.021 35.419  597.312 33.912  -27.29169      49.03609 
1 1 1 9   -21 1  o 331.424 23.676  136.033   18.819  136.033   18.819  0.0000    0.0000  331.424 23.676  ?       ?       0.000000       23.67589 
1 1 1 9   -21 2  o 530.878 19.147  345.032   24.500  322.891   34.547  367.436   34.751  509.381 28.202  544.406 26.520  -35.02414      38.71281 
1 1 1 9   -21 3  o 175.994 16.905  38.081    7.0947  35.022    10.426  40.720    9.6823  166.390 26.869  180.786 22.682  -14.39513      35.16257 
1 1 1 9   -21 4  o 528.153 27.287  345.534   34.675  0.0000    0.0000  345.534   34.675  ?       ?       528.153 27.287  0.000000       27.28659 
1 1 1 9   -21 5  o 215.870 13.892  56.813    7.2015  64.005    10.713  50.884    9.7274  228.111 19.644  203.108 20.101  25.00334       28.10558 
1 1 1 9   -21 6  o 458.860 19.779  257.571   21.860  271.831   31.315  244.017   30.529  468.428 27.816  443.375 28.675  25.05252       39.94963 
1 1 1 9   -21 7  o 179.104 17.097  39.396    7.3031  39.126    11.025  39.608    9.7486  176.351 26.732  178.328 23.192  -1.976883      35.39058 
1 1 1 9   -21 8  o 186.051 21.440  42.871    9.4543  42.871    9.4543  0.0000    0.0000  186.051 21.440  ?       ?       0.000000       21.43982 
1 1 1 9   -21 9  o 223.374 15.235  60.906    8.1666  69.114    12.050  53.933    11.107  236.831 21.302  208.738 22.389  28.09222       30.90352 
1 1 1 9   -21 10 o 488.163 22.646  292.498   26.617  192.546   36.626  404.362   38.747  389.007 39.548  571.648 28.162  -182.6404      48.55025 
1 1 1 9   -21 11 o 353.581 31.921  156.527   26.956  0.0000    0.0000  156.527   26.956  ?       ?       353.581 31.921  0.000000       31.92133 
1 1 1 9   -21 12 o 249.989 20.389  76.856    12.199  71.832    17.060  82.113    17.450  238.976 30.246  256.217 28.703  -17.24184      41.69761 
1 1 1 9   -21 13 o 287.749 20.723  101.762   14.300  98.963    19.867  104.771   20.600  281.122 29.722  289.263 29.929  -8.140594      42.17984 
1 1 1 9   -21 14 o 335.031 23.841  138.596   19.158  138.596   19.158  0.0000    0.0000  335.031 23.841  ?       ?       0.000000       23.84130 
1 1 1 9   -21 15 o 352.331 17.261  151.687   14.638  159.404   20.067  142.910   21.400  359.458 23.248  339.230 26.337  20.22806       35.12949 
1 1 1 9   -21 16 o 81.666  28.564  7.4481    6.9404  15.452    10.799  1.8151    9.0591  111.353 35.581  73.667  30.700  37.68620       46.99444 
1 1 1 9   -21 17 o 463.334 29.734  268.735   33.085  0.0000    0.0000  268.735   33.085  ?       ?       463.334 29.734  0.000000       29.73438 
1 1 1 9   -21 18 o 301.014 18.853  111.365   13.632  121.902   17.718  96.081    21.340  313.442 23.588  274.498 32.853  38.94397       40.44386 
1 1 1 9   -21 19 o 408.169 19.370  204.855   19.033  200.910   22.952  213.539   34.055  402.376 23.732  408.596 34.855  -6.219391      42.16752 
1 1 1 9   -21 20 o 393.333 16.394  189.454   15.534  198.132   21.779  180.469   22.161  399.692 22.663  380.672 24.240  19.02023       33.18410 
1 1 1 9   -21 21 o 93.348  36.003  8.1339    11.480  8.1339    11.480  0.0000    0.0000  93.348  36.003  ?       ?       0.000000       36.00302 
1 1 1 9   -21 22 o 322.188 22.525  129.375   17.411  133.749   23.845  124.382   25.481  323.218 30.935  309.353 34.716  13.86478       46.49930 
1 1 1 9   -21 23 o 100.408 31.377  12.925    8.4406  17.227    9.9332  1.7503    16.010  114.312 33.702  92.617  39.792  21.69431       52.14607 
1 1 1 9   -21 24 o 172.717 34.377  39.907    13.830  0.0000    0.0000  39.907    13.830  ?       ?       172.717 34.377  0.000000       34.37681 
1 1 1 9   -21 25 o 495.664 25.217  310.960   30.076  281.244   45.481  334.054   40.095  453.223 42.046  505.557 33.031  -52.33405      53.46874 
1 1 1 9   -21 26 o 382.735 21.346  183.855   19.646  194.093   24.639  165.985   32.552  389.427 26.363  348.161 39.420  41.26550       47.42336 
1 1 1 9   -21 27 o 333.189 25.457  142.531   20.323  142.531   20.323  0.0000    0.0000  333.189 25.457  ?       ?       0.000000       25.45730 
1 1 1 9   -21 28 o 145.717 24.411  27.738    8.2843  28.053    9.9755  27.036    14.871  144.151 29.654  136.350 41.482  7.801163       50.99125 
1 1 1 9   -21 29 o 184.467 21.368  43.569    9.3403  27.067    14.238  56.037    12.375  135.914 40.420  207.269 25.252  -71.35526      47.65969 
1 1 1 9   -21 30 o 151.395 41.433  34.578    15.582  0.0000    0.0000  34.578    15.582  ?       ?       151.395 41.433  0.000000       41.43275 
1 1 1 9   -21 31 f 92.330  30.050  11.449    7.6797  17.071    10.813  5.7282    10.909  109.721 35.654  83.020  34.054  26.70151       49.30436 
1 1 1 9   -20 0  o 286.891 22.386  101.552   15.382  101.552   15.382  0.0000    0.0000  286.891 22.386  ?       ?       0.000000       22.38584 
1 1 1 9   -20 1  o 257.986 19.084  81.656    11.802  74.938    16.634  88.466    16.747  244.574 28.718  266.709 26.353  -22.13466      38.97715 
1 1 1 9   -20 2  o 431.509 24.085  229.166   24.991  243.253   35.497  215.321   35.192  440.682 33.618  413.559 35.593  27.12311       48.95946 
1 1 1 9   -20 3  o 318.329 29.231  126.137   22.214  0.0000    0.0000  126.137   22.214  ?       ?       318.329 29.231  0.000000       29.23064 
1 1 1 9   -20 4  o 375.721 25.789  174.137   23.251  172.892   40.497  174.749   28.397  365.597 46.966  374.351 31.719  -8.754303      56.67356 
1 1 1 9   -20 5  o 210.426 15.680  54.074    7.9086  50.385    11.436  57.455    10.949  201.494 23.978  215.929 21.280  -14.43526      32.05882 
1 1 1 9   -20 6  f 380.162 16.290  175.906   14.916  174.987   19.798  177.112   22.684  377.941 21.791  379.393 24.903  -1.451874      33.09107 
1 1 1 9   -20 7  o 203.850 24.785  51.613    11.947  51.613    11.947  0.0000    0.0000  203.850 24.785  ?       ?       0.000000       24.78472 
1 1 1 9   -20 8  o 328.862 18.286  131.985   14.461  127.859   23.356  134.550   18.416  320.562 30.548  330.970 23.194  -10.40732      38.35558 
1 1 1 9   -20 9  o 371.947 18.692  168.797   16.731  104.849   22.943  241.433   24.452  289.124 33.488  443.899 22.894  -154.7750      40.56528 
1 1 1 9   -20 10 o 249.163 29.284  77.457    17.279  0.0000    0.0000  77.457    17.279  ?       ?       249.163 29.284  0.000000       29.28383 
1 1 1 9   -20 11 o 68.846  27.041  3.4494    6.5698  -7.5993   8.8255  17.182    9.8390  57.221  26.577  116.298 33.329  -59.07608      42.62804 
1 1 1 9   -20 12 o 301.986 18.357  111.411   13.321  102.742   16.924  125.526   21.595  288.586 24.523  318.083 28.420  -29.49713      37.53760 
1 1 1 9   -20 13 o 288.572 23.097  102.533   15.957  102.533   15.957  0.0000    0.0000  288.572 23.097  ?       ?       0.000000       23.09659 
1 1 1 9   -20 14 f 522.076 28.719  337.320   36.059  365.610   51.304  309.703   50.691  537.622 39.810  492.693 43.048  44.92902       58.63420 
1 1 1 9   -20 15 o 321.353 21.401  126.816   16.509  143.359   23.299  110.137   23.396  339.538 28.692  295.726 33.350  43.81189       43.99371 
1 1 1 9   -20 16 o 120.675 35.408  18.611    10.986  0.0000    0.0000  18.611    10.986  ?       ?       120.675 35.408  0.000000       35.40770 
1 1 1 9   -20 17 o 628.120 33.174  494.295   50.128  513.346   101.012 488.071   57.739  603.357 70.684  620.042 38.766  -16.68500      80.61664 
1 1 1 9   -20 18 o 134.956 25.536  23.176    8.0154  36.807    12.177  12.754    10.647  169.437 30.907  103.904 35.423  65.53256       47.01051 
1 1 1 9   -20 19 o 345.589 20.068  146.827   16.671  152.072   21.333  138.601   26.719  349.835 25.433  330.213 34.001  19.62238       42.46045 
1 1 1 9   -20 20 o 127.034 31.305  21.041    9.5381  21.041    9.5381  0.0000    0.0000  127.034 31.305  ?       ?       0.000000       31.30520 
1 1 1 9   -20 21 o 132.170 24.360  22.293    7.4866  16.203    10.398  28.847    10.788  112.421 34.778  148.824 31.031  -36.40405      46.60919 
1 1 1 9   -20 22 o 307.640 20.864  117.242   15.404  128.945   23.206  108.024   20.596  318.177 30.587  291.457 29.684  26.71994       42.62247 
1 1 1 9   -20 23 o 179.222 38.622  43.252    16.218  0.0000    0.0000  43.252    16.218  ?       ?       179.222 38.622  0.000000       38.62199 
1 1 1 9   -20 24 o 409.038 20.579  207.576   20.256  186.787   24.177  256.539   37.104  384.753 26.184  443.996 34.895  -59.24274      43.62684 
1 1 1 9   -20 25 o 394.092 19.824  192.822   18.801  168.575   30.636  207.471   23.812  357.262 36.010  405.958 24.409  -48.69647      43.50302 
1 1 1 9   -20 26 o 122.610 37.128  20.413    11.932  20.413    11.932  0.0000    0.0000  122.610 37.128  ?       ?       0.000000       37.12797 
1 1 1 9   -20 27 o 81.182  29.618  7.3751    7.5427  5.9431    9.5482  9.7520    12.302  82.250  32.509  96.462  37.251  -14.21194      49.44169 
1 1 1 9   -20 28 o 187.730 23.793  45.382    10.542  41.763    14.547  49.384    15.298  173.414 35.929  189.775 34.667  -16.36046      49.92681 
1 1 1 9   -20 29 o 294.285 36.576  119.885   25.427  0.0000    0.0000  119.885   25.427  ?       ?       294.285 36.576  0.000000       36.57568 
1 1 1 9   -20 30 o 143.446 26.666  27.482    8.8950  28.367    11.275  26.025    14.474  142.234 33.408  132.703 41.028  9.530869       52.90934 
1 1 1 9   -20 31 o 190.838 21.787  47.050    9.8583  41.522    12.588  55.820    15.854  173.424 31.213  199.316 34.176  -25.89227      46.28438 
1 1 1 9   -20 32 o 141.729 36.817  29.507    12.709  29.507    12.709  0.0000    0.0000  141.729 36.817  ?       ?       0.000000       36.81657 
1 1 1 9   -19 0  o 469.935 29.706  273.844   33.530  277.780   41.114  266.026   57.937  470.174 36.506  449.531 54.496  20.64282       65.59372 
1 1 1 9   -19 1  o 292.382 15.156  104.056   10.662  92.554    14.968  115.903   15.191  274.221 22.815  307.585 20.575  -33.36392      30.72255 
1 1 1 9   -19 2  o 224.012 21.054  61.723    11.253  51.458    19.107  67.175    13.924  199.226 41.090  232.891 25.163  -33.66405      48.18275 
1 1 1 9   -19 3  o 825.226 47.686  865.686   94.600  0.0000    0.0000  865.686   94.600  ?       ?       825.226 47.686  0.000000       47.68614 
1 1 1 9   -19 4  o 133.708 19.566  22.202    6.1290  23.439    8.0618  20.508    9.4346  136.306 25.433  126.600 31.097  9.705765       40.17317 
1 1 1 9   -19 5  o 807.037 40.718  814.412   79.077  874.969   111.864 753.925   111.799 823.527 56.609  759.867 61.467  63.65979       83.56255 
1 1 1 9   -19 6  o 79.583  26.940  7.2224    6.1574  7.2224    6.1574  0.0000    0.0000  79.583  26.940  ?       ?       0.000000       26.94007 
1 1 1 9   -19 7  o 292.965 14.010  104.233   9.8802  97.258    12.773  114.624   15.590  282.265 18.852  306.103 21.227  -23.83789      28.38988 
1 1 1 9   -19 8  o 303.790 17.035  112.369   12.444  90.699    19.534  127.170   16.143  270.094 30.489  322.579 20.841  -52.48489      36.93088 
1 1 1 9   -19 9  o 303.218 27.422  113.464   19.857  0.0000    0.0000  113.464   19.857  ?       ?       303.218 27.422  0.000000       27.42175 
1 1 1 9   -19 10 o 656.985 26.802  529.166   42.421  543.553   59.968  514.755   60.017  660.929 37.739  642.546 38.871  18.38385       54.17767 
1 1 1 9   -19 11 o 478.470 20.504  279.168   23.630  285.143   28.622  266.377   41.879  482.496 24.653  461.760 37.900  20.73541       45.21235 
1 1 1 9   -19 12 o 310.710 21.059  118.125   15.703  125.447   18.223  97.006    30.950  319.658 23.784  273.338 48.686  46.32025       54.18504 
1 1 1 9   -19 13 o 534.587 33.069  354.338   42.470  336.034   51.723  392.216   74.406  516.471 41.840  548.833 56.984  -32.36200      70.69450 
1 1 1 9   -19 14 o 167.723 22.125  34.907    8.7405  49.810    12.722  21.584    12.029  199.753 27.077  129.936 36.725  69.81726       45.62789 
1 1 1 9   -19 15 o 539.647 22.735  356.540   29.553  352.383   41.438  360.844   42.161  532.670 32.375  538.966 32.554  -6.295044      45.91198 
1 1 1 9   -19 16 o 759.671 44.213  734.055   80.737  0.0000    0.0000  734.055   80.737  ?       ?       759.671 44.213  0.000000       44.21262 
1 1 1 9   -19 17 o 283.009 20.563  98.324    13.954  94.249    19.451  102.646   20.029  274.532 29.827  286.780 29.342  -12.24817      41.83988 
1 1 1 9   -19 18 o 184.021 19.842  41.824    8.6758  49.951    11.533  31.231    13.167  200.244 24.357  154.933 35.906  45.31097       43.38780 
1 1 1 9   -19 19 o 225.697 29.876  64.282    15.880  64.282    15.880  0.0000    0.0000  225.697 29.876  ?       ?       0.000000       29.87608 
1 1 1 9   -19 20 o 308.865 19.315  117.148   14.330  113.051   18.144  123.942   23.363  301.618 25.146  313.532 31.282  -11.91446      40.13617 
1 1 1 9   -19 21 o 272.250 16.258  90.736    10.637  89.365    13.913  92.666    16.503  268.745 21.626  272.464 25.380  -3.718842      33.34414 
1 1 1 9   -19 22 o 114.254 35.414  16.746    10.776  0.0000    0.0000  16.746    10.776  ?       ?       114.254 35.414  0.000000       35.41371 
1 1 1 9   -19 23 o 298.432 19.260  109.945   13.802  114.291   17.230  102.162   23.058  302.568 23.779  280.762 34.759  21.80667       42.11426 
1 1 1 9   -19 24 o 281.966 17.835  98.025    12.079  93.340    14.420  109.043   22.112  273.620 22.015  290.985 32.004  -17.36481      38.84423 
1 1 1 9   -19 25 o 250.862 30.677  81.297    18.193  81.297    18.193  0.0000    0.0000  250.862 30.677  ?       ?       0.000000       30.67721 
1 1 1 9   -19 26 o 76.139  29.387  5.2968    7.6524  -4.3152   9.9616  19.135    11.953  65.247  29.519  119.635 37.332  -54.38834      47.59219 
1 1 1 9   -19 27 o 253.967 17.054  79.931    10.396  81.330    12.780  77.194    17.872  254.519 20.985  242.403 31.266  12.11548       37.65582 
1 1 1 9   -19 28 o 187.383 30.608  46.719    13.369  0.0000    0.0000  46.719    13.369  ?       ?       187.383 30.608  0.000000       30.60784 
1 1 1 9   -19 29 o 76.516  28.819  6.1667    7.2457  5.4020    9.1078  7.4848    11.959  79.271  31.614  90.230  36.145  -10.95938      48.01973 
1 1 1 9   -19 30 o 328.757 19.620  136.293   15.502  141.059   24.992  133.312   19.763  322.887 32.502  320.242 25.780  2.645325       41.48486 
1 1 1 9   -19 31 o 141.470 32.715  28.129    10.951  28.129    10.951  0.0000    0.0000  141.470 32.715  ?       ?       0.000000       32.71549 
1 1 1 9   -19 32 o 148.177 24.482  29.135    8.4525  39.756    10.430  8.8110    14.427  172.761 25.795  95.065  39.097  77.69588       46.84023 
1 1 1 9   -18 0  o 437.614 16.192  232.778   17.078  226.417   24.115  239.178   24.189  429.991 23.317  442.128 22.738  -12.13699      32.56807 
1 1 1 9   -18 1  o 249.253 14.527  75.561    8.7039  74.570    12.159  76.602    12.465  246.673 20.605  249.990 20.843  -3.316864      29.30871 
1 1 1 9   -18 2  o 510.777 26.009  319.686   31.967  0.0000    0.0000  319.686   31.967  ?       ?       510.777 26.009  0.000000       26.00866 
1 1 1 9   -18 3  o 566.051 29.416  393.698   40.061  378.804   56.644  408.603   56.665  549.750 43.021  571.880 41.321  -22.13049      59.65075 
1 1 1 9   -18 4  o 214.998 16.053  56.350    8.2720  51.714    13.029  59.481    10.707  203.988 27.127  220.286 20.363  -16.29753      33.91951 
1 1 1 9   -18 5  o 71.521  27.661  4.0484    6.7905  4.0484    6.7905  0.0000    0.0000  71.521  27.661  ?       ?       0.000000       27.66137 
1 1 1 9   -18 6  o 873.076 38.805  944.381   81.588  928.255   104.706 969.307   130.175 857.795 50.787  867.056 62.609  -9.261597      80.61787 
1 1 1 9   -18 7  o 492.456 17.161  294.482   20.372  306.331   35.094  288.459   25.019  499.512 29.228  486.600 21.349  12.91235       36.19473 
1 1 1 9   -18 8  o 173.626 22.294  37.267    9.1298  0.0000    0.0000  37.267    9.1298  ?       ?       173.626 22.294  0.000000       22.29432 
1 1 1 9   -18 9  o 72.341  25.782  5.4813    5.6751  10.373    7.7203  -0.2690   8.3707  93.287  30.111  67.455  28.873  25.83212       41.71739 
1 1 1 9   -18 10 o 109.626 20.374  15.067    5.1938  11.184    6.8862  20.191    7.9100  94.931  28.080  126.258 26.781  -31.32668      38.80347 
1 1 1 9   -18 11 o 645.971 23.732  509.134   36.948  463.734   56.577  542.895   48.789  611.111 38.544  664.798 30.480  -53.68701      49.13893 
1 1 1 9   -18 12 o 82.776  28.619  7.6025    6.9571  7.6025    6.9571  0.0000    0.0000  82.776  28.619  ?       ?       0.000000       28.61922 
1 1 1 9   -18 13 o 227.372 15.483  62.963    8.4484  82.536    11.057  35.508    13.095  260.157 17.710  166.964 33.651  93.19315       38.02705 
1 1 1 9   -18 14 o 91.802  24.906  10.632    5.6591  12.839    8.3596  8.7655    7.6887  101.959 31.117  88.014  30.099  13.94487       43.29263 
1 1 1 9   -18 15 o 398.956 33.165  197.700   31.655  0.0000    0.0000  197.700   31.655  ?       ?       398.956 33.165  0.000000       33.16480 
1 1 1 9   -18 16 o 75.492  25.173  6.6016    5.3773  6.5765    7.1486  6.6343    8.1610  79.888  28.879  82.809  30.706  -2.920631      42.15260 
1 1 1 9   -18 17 o 505.257 24.222  313.203   29.460  321.275   46.608  307.832   38.018  505.648 38.468  498.018 31.786  7.630463       49.90153 
1 1 1 9   -18 18 o 326.255 30.432  132.690   23.693  132.690   23.693  0.0000    0.0000  326.255 30.432  ?       ?       0.000000       30.43158 
1 1 1 9   -18 19 o 554.213 23.519  377.396   31.397  384.665   43.926  369.803   44.894  554.901 32.937  543.206 34.410  11.69452       47.63246 
1 1 1 9   -18 20 o 335.376 17.734  137.514   14.308  132.102   19.718  143.534   20.795  326.587 25.203  340.405 25.489  -13.81741      35.84478 
1 1 1 9   -18 21 o 497.792 41.283  319.079   49.167  0.0000    0.0000  319.079   49.167  ?       ?       497.792 41.283  0.000000       41.28281 
1 1 1 9   -18 22 o 142.285 24.532  25.687    8.1227  14.710    12.120  34.637    10.944  110.598 37.791  164.567 28.582  -53.96894      47.38283 
1 1 1 9   -18 23 o 60.400  26.569  -1.6465   7.4974  -6.5089   9.6682  5.6883    11.874  61.682  28.352  89.548  35.967  -27.86655      45.79788 
1 1 1 9   -18 24 o 498.296 32.022  316.626   38.318  305.720   46.842  338.685   66.621  481.897 40.641  487.884 57.674  -5.987427      70.55503 
1 1 1 9   -18 25 o 210.609 25.940  56.321    12.911  56.321    12.911  0.0000    0.0000  210.609 25.940  ?       ?       0.000000       25.93982 
1 1 1 9   -18 26 o 276.161 16.873  94.059    11.196  94.829    15.337  93.181    16.380  274.665 23.350  271.329 25.298  3.336060       34.42688 
1 1 1 9   -18 27 o 79.596  30.861  5.8118    8.4680  6.5761    13.449  5.3097    10.900  93.382  37.999  84.861  34.327  8.521149       51.20786 
1 1 1 9   -18 28 o 188.628 23.723  45.518    10.565  44.386    20.544  45.924    12.319  173.035 47.663  187.447 28.085  -14.41220      55.32219 
1 1 1 9   -18 29 o 186.889 22.930  44.774    10.129  55.324    14.214  33.890    14.438  204.276 29.691  154.310 38.801  49.96635       48.85732 
1 1 1 9   -18 30 o 296.858 20.447  111.456   14.565  124.843   22.417  101.676   19.160  305.774 30.785  277.178 29.064  28.59561       42.33716 
1 1 1 9   -18 31 o 75.864  30.919  4.3752    8.9214  4.3752    8.9214  0.0000    0.0000  75.864  30.919  ?       ?       0.000000       30.91933 
1 1 1 9   -18 32 o 102.053 28.487  14.339    7.2851  15.065    10.536  13.674    10.084  104.142 35.241  100.189 34.463  3.952232       49.29129 
1 1 1 9   -18 33 o 166.227 40.171  41.760    15.940  0.0000    0.0000  41.760    15.940  ?       ?       166.227 40.171  0.000000       40.17138 
1 1 1 9   -17 0  o 133.480 18.838  22.057    5.9019  24.753    7.7233  18.273    9.1502  140.678 23.574  119.840 31.293  20.83884       39.17867 
1 1 1 9   -17 1  o 252.746 20.875  78.174    12.624  0.0000    0.0000  78.174    12.624  ?       ?       252.746 20.875  0.000000       20.87482 
1 1 1 9   -17 2  o 588.979 27.068  424.378   38.385  417.038   49.115  435.898   61.530  581.210 35.167  590.857 43.438  -9.647400      55.88913 
1 1 1 9   -17 3  o 1269.13 45.184  2006.22   138.222 1929.28   211.717 2063.37   182.476 1215.49 72.477  1272.76 59.550  -57.27356      93.80381 
1 1 1 9   -17 4  o 384.485 20.973  180.119   19.394  180.119   19.394  0.0000    0.0000  384.485 20.973  ?       ?       0.000000       20.97298 
1 1 1 9   -17 5  o 385.817 18.720  181.008   17.385  163.520   27.878  192.136   22.238  364.033 32.048  396.744 23.320  -32.71106      39.63432 
1 1 1 9   -17 6  o 478.458 26.164  279.830   30.107  220.798   38.147  377.332   49.026  421.821 37.861  552.598 36.961  -130.7767      52.91125 
1 1 1 9   -17 7  o 451.221 51.428  257.834   55.024  0.0000    0.0000  257.834   55.024  ?       ?       451.221 51.428  0.000000       51.42800 
1 1 1 9   -17 8  o 401.961 16.119  196.067   15.610  207.313   24.126  187.969   20.473  411.985 24.365  392.718 21.678  19.26752       32.61264 
1 1 1 9   -17 9  o 128.388 19.857  20.472    5.9564  13.871    7.5870  31.075    9.6163  104.970 28.985  157.637 26.186  -52.66696      39.06207 
1 1 1 9   -17 10 o 357.040 16.604  154.826   14.273  162.881   20.038  146.529   20.337  365.256 22.837  346.059 24.500  19.19760       33.49350 
1 1 1 9   -17 11 o 252.706 26.400  78.703    15.869  78.703    15.869  0.0000    0.0000  252.706 26.400  ?       ?       0.000000       26.40050 
1 1 1 9   -17 12 o 613.542 26.582  460.141   39.281  617.246   56.114  309.174   55.007  708.516 32.895  496.010 46.477  212.5053       56.93999 
1 1 1 9   -17 13 o 95.104  22.398  11.444    5.0571  14.010    7.2069  8.9543    7.0981  105.230 27.914  87.558  28.912  17.67184       40.18808 
1 1 1 9   -17 14 o 370.954 31.233  169.934   27.712  0.0000    0.0000  169.934   27.712  ?       ?       370.954 31.233  0.000000       31.23344 
1 1 1 9   -17 15 o 452.317 19.293  249.030   21.020  238.503   29.434  259.986   30.029  440.663 27.809  460.337 27.140  -19.67416      38.85764 
1 1 1 9   -17 16 o 50.022  21.953  -1.2706   5.0916  -1.6962   7.1044  -0.8212   7.3007  59.128  25.941  61.766  26.706  -2.637505      37.23116 
1 1 1 9   -17 17 o 215.886 20.619  57.258    10.616  57.258    10.616  0.0000    0.0000  215.886 20.619  ?       ?       0.000000       20.61905 
1 1 1 9   -17 18 o 315.053 21.401  121.617   16.181  141.419   22.371  99.888    23.434  338.253 27.635  281.677 35.228  56.57559       44.77403 
1 1 1 9   -17 19 o 199.826 16.033  48.825    7.6701  46.659    9.5057  52.867    12.985  194.503 20.554  205.754 26.775  -11.25153      33.75408 
1 1 1 9   -17 20 o 425.515 28.790  224.731   29.402  0.0000    0.0000  224.731   29.402  ?       ?       425.515 28.790  0.000000       28.78996 
1 1 1 9   -17 21 o 87.280  28.984  9.0227    7.1305  21.908    11.856  1.7208    8.9251  130.016 36.359  73.103  30.469  56.91340       47.43757 
1 1 1 9   -17 22 o 82.645  29.568  7.3730    7.4716  9.1127    11.067  5.9159    10.128  95.517  35.691  85.852  33.618  9.664825       49.03099 
1 1 1 9   -17 23 o 410.029 18.728  206.291   18.490  196.930   25.667  216.388   26.657  397.178 26.927  416.555 26.647  -19.37698      37.88303 
1 1 1 9   -17 24 o 99.287  35.181  11.336    10.554  11.336    10.554  0.0000    0.0000  99.287  35.181  ?       ?       0.000000       35.18147 
1 1 1 9   -17 25 o 144.571 22.434  26.466    7.5764  24.885    9.2188  29.755    13.299  138.284 28.559  148.820 37.136  -10.53589      46.84779 
1 1 1 9   -17 26 f 278.569 17.669  95.782    11.822  91.615    18.956  98.435    15.123  267.042 29.916  280.517 22.520  -13.47430      37.44485 
1 1 1 9   -17 27 o 122.783 38.557  20.221    12.730  0.0000    0.0000  20.221    12.730  ?       ?       122.783 38.557  0.000000       38.55711 
1 1 1 9   -17 28 o 189.840 22.782  45.796    10.233  51.354    14.306  39.974    14.643  197.219 31.074  170.772 36.617  26.44711       48.02486 
1 1 1 9   -17 29 o 269.701 19.138  91.045    12.380  91.156    15.286  90.835    21.106  267.221 23.948  259.460 34.553  7.761078       42.04046 
1 1 1 9   -17 30 o 192.691 32.201  50.394    14.452  50.394    14.452  0.0000    0.0000  192.691 32.201  ?       ?       0.000000       32.20103 
1 1 1 9   -17 31 o 215.781 22.766  59.973    11.681  66.176    15.289  51.273    18.106  222.517 29.161  186.669 41.273  35.84793       50.53578 
1 1 1 9   -17 32 o 103.761 29.598  14.879    7.7772  10.004    10.405  21.050    11.707  91.369  34.508  120.346 36.842  -28.97743      50.47939 
1 1 1 9   -17 33 o 217.752 37.648  69.047    19.076  0.0000    0.0000  69.047    19.076  ?       ?       217.752 37.648  0.000000       37.64849 
1 1 1 9   -16 0  o 497.945 29.161  304.052   34.903  0.0000    0.0000  304.052   34.903  ?       ?       497.945 29.161  0.000000       29.16105 
1 1 1 9   -16 1  o 580.619 21.487  410.146   30.067  403.473   39.565  419.268   46.258  574.133 28.635  583.998 32.943  -9.865967      43.64826 
1 1 1 9   -16 2  o 752.595 37.639  698.573   68.172  724.105   96.482  673.117   96.337  758.438 53.026  729.955 55.072  28.48315       76.45084 
1 1 1 9   -16 3  o 1031.59 58.338  1346.44   144.697 1346.44   144.697 0.0000    0.0000  1031.59 58.338  ?       ?       0.000000       58.33752 
1 1 1 9   -16 4  o 81.243  23.771  8.1675    4.9577  9.3597    7.2105  7.0986    6.8277  89.213  29.123  80.970  28.330  8.242470       40.62981 
1 1 1 9   -16 5  o 544.479 20.728  360.359   27.197  315.099   35.618  423.651   42.119  507.314 29.204  588.338 29.750  -81.02350      41.68877 
1 1 1 9   -16 6  o 435.446 27.523  232.005   28.786  190.790   49.574  252.970   35.357  386.875 54.593  453.600 32.502  -66.72467      63.53511 
1 1 1 9   -16 7  o 701.994 50.946  617.552   85.755  0.0000    0.0000  617.552   85.755  ?       ?       701.994 50.946  0.000000       50.94594 
1 1 1 9   -16 8  o 699.960 30.833  599.786   51.976  571.150   83.046  618.227   66.643  674.722 51.367  707.664 39.160  -32.94177      64.59195 
1 1 1 9   -16 9  o 628.698 24.801  481.677   37.569  492.648   53.132  470.707   53.129  632.924 34.907  618.352 35.741  14.57227       49.95942 
1 1 1 9   -16 10 o 655.715 32.122  527.297   50.697  527.297   50.697  0.0000    0.0000  655.715 32.122  ?       ?       0.000000       32.12241 
1 1 1 9   -16 11 o 334.774 20.431  136.545   16.434  168.275   23.408  105.698   23.080  370.729 26.324  291.919 33.346  78.80975       42.48404 
1 1 1 9   -16 12 o 217.428 13.769  57.444    7.1904  57.069    10.193  57.815    10.145  215.960 19.769  217.413 19.535  -1.452759      27.79282 
1 1 1 9   -16 13 o 717.149 40.894  637.661   70.509  0.0000    0.0000  637.661   70.509  ?       ?       717.149 40.894  0.000000       40.89374 
1 1 1 9   -16 14 o 259.600 13.108  81.767    8.1888  86.123    10.666  75.513    12.780  266.033 16.691  248.337 21.528  17.69597       27.24078 
1 1 1 9   -16 15 o 71.697  24.517  5.7476    5.1015  8.7372    6.8131  1.9325    7.6966  86.288  28.318  69.506  28.568  16.78217       40.22456 
1 1 1 9   -16 16 o 708.412 31.175  616.879   53.188  615.576   59.161  622.369   121.464 706.102 34.812  683.480 74.833  22.62219       82.53366 
1 1 1 9   -16 17 o 149.370 27.775  28.156    9.6477  28.156    9.6477  0.0000    0.0000  149.370 27.775  ?       ?       0.000000       27.77538 
1 1 1 9   -16 18 o 440.482 21.452  236.928   22.745  227.355   35.963  243.310   29.363  427.352 35.168  444.772 27.479  -17.41995      44.63048 
1 1 1 9   -16 19 o 304.790 18.143  113.364   13.290  99.787    16.820  135.925   21.683  284.524 24.732  331.706 27.318  -47.18149      36.85025 
1 1 1 9   -16 20 f 192.719 26.076  46.397    11.821  0.0000    0.0000  46.397    11.821  ?       ?       192.719 26.076  0.000000       26.07585 
1 1 1 9   -16 21 o 228.326 15.493  63.657    8.4897  72.592    10.425  46.069    14.627  243.458 17.862  189.836 33.119  53.62167       37.62851 
1 1 1 9   -16 22 o 167.146 17.542  34.428    6.9733  36.085    11.619  33.495    8.7181  168.185 29.701  163.726 22.663  4.458801       37.35978 
1 1 1 9   -16 23 o 528.284 39.789  358.572   50.374  358.572   50.374  0.0000    0.0000  528.284 39.789  ?       ?       0.000000       39.78899 
1 1 1 9   -16 24 o 480.301 26.602  287.830   30.726  281.418   42.487  294.861   44.488  467.132 38.001  477.470 38.932  -10.33719      54.40371 
1 1 1 9   -16 25 o 51.377  23.111  -2.6997   6.0062  0.5483    7.2130  -10.0444  10.847  63.568  26.992  61.743  28.936  1.824715       39.57065 
1 1 1 9   -16 26 o 75.553  31.397  2.4956    9.4362  0.0000    0.0000  2.4956    9.4362  ?       ?       75.553  31.397  0.000000       31.39660 
1 1 1 9   -16 27 o 135.107 28.578  23.955    9.0300  20.115    11.566  29.950    14.452  122.555 36.426  147.585 39.698  -25.02943      53.87797 
1 1 1 9   -16 28 o 163.506 21.855  33.919    8.4112  29.173    10.545  42.220    13.946  148.184 30.493  177.423 33.792  -29.23810      45.51651 
1 1 1 9   -16 29 o 79.052  32.406  4.0904    9.8705  4.0904    9.8705  0.0000    0.0000  79.052  32.406  ?       ?       0.000000       32.40619 
1 1 1 9   -16 30 o 165.176 20.335  34.696    7.9380  36.299    9.5604  31.139    14.243  167.218 24.400  147.224 39.327  19.99332       46.28210 
1 1 1 9   -16 31 o 135.296 26.074  24.362    8.2080  24.267    10.949  24.484    12.403  131.281 34.206  130.534 37.423  0.7470093      50.70020 
1 1 1 9   -16 32 o 140.422 38.470  29.074    13.425  0.0000    0.0000  29.074    13.425  ?       ?       140.422 38.470  0.000000       38.46998 
1 1 1 9   -16 33 o 93.120  29.319  11.815    7.3560  9.4519    9.7776  14.896    11.166  88.679  33.460  103.612 36.231  -14.93323      49.31846 
1 1 1 9   -15 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 5  o 326.284 28.394  130.681   22.144  103.126   31.110  158.978   31.526  285.199 46.806  358.222 36.985  -73.02319      59.65438 
1 1 1 9   -15 6  o 289.537 39.548  104.834   26.923  0.0000    0.0000  104.834   26.923  ?       ?       289.537 39.548  0.000000       39.54835 
1 1 1 9   -15 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -15 15 o 475.023 18.455  274.144   21.124  275.783   27.661  271.852   32.719  475.353 24.182  470.837 28.924  4.516510       37.70105 
1 1 1 9   -15 16 f 579.051 34.247  413.462   47.663  413.462   47.663  0.0000    0.0000  579.051 34.247  ?       ?       0.000000       34.24722 
1 1 1 9   -15 17 o 312.671 15.806  118.801   11.893  109.914   16.373  128.726   17.302  299.613 22.807  324.483 22.221  -24.86932      31.84226 
1 1 1 9   -15 18 o 309.473 16.136  116.467   12.014  110.050   14.470  130.709   21.556  300.185 20.082  325.678 27.677  -25.49292      34.19503 
1 1 1 9   -15 19 o 420.222 34.353  219.589   34.548  0.0000    0.0000  219.589   34.548  ?       ?       420.222 34.353  0.000000       34.35347 
1 1 1 9   -15 20 o 351.315 17.122  150.340   14.479  145.173   19.934  156.111   21.064  343.667 24.181  356.318 24.638  -12.65125      34.52147 
1 1 1 9   -15 21 o 139.742 19.901  24.282    6.5244  20.937    8.2925  29.718    10.571  128.042 27.637  152.652 29.752  -24.61038      40.60762 
1 1 1 9   -15 22 o 320.294 29.771  128.182   22.757  128.182   22.757  0.0000    0.0000  320.294 29.771  ?       ?       0.000000       29.77102 
1 1 1 9   -15 23 o 115.449 23.741  16.978    6.3961  12.335    9.3972  20.986    8.7303  100.932 33.264  127.585 29.003  -26.65289      44.13232 
1 1 1 9   -15 24 o 429.353 21.666  227.262   22.386  214.844   28.012  249.209   37.239  414.461 28.162  442.326 35.161  -27.86438      45.04937 
1 1 1 9   -15 25 o 343.094 28.064  148.217   23.043  0.0000    0.0000  148.217   23.043  ?       ?       343.094 28.064  0.000000       28.06368 
1 1 1 9   -15 26 o 80.801  27.115  7.7981    6.2377  11.783    7.6590  -0.0517   10.749  96.305  29.857  75.229  32.466  21.07613       44.10744 
1 1 1 9   -15 27 o 175.045 22.715  38.724    9.3731  26.446    11.906  58.737    15.201  140.171 35.228  212.859 30.446  -72.68823      46.56173 
1 1 1 9   -15 28 o 236.856 22.959  70.795    12.964  70.795    12.964  0.0000    0.0000  236.856 22.959  ?       ?       0.000000       22.95942 
1 1 1 9   -15 29 o 273.078 18.578  92.905    12.175  88.160    15.110  101.691   20.559  263.251 24.039  278.271 31.135  -15.01938      39.33581 
1 1 1 9   -15 30 o 187.684 19.269  44.403    8.6072  43.293    10.829  46.307    14.185  182.624 25.234  184.661 33.030  -2.036987      41.56612 
1 1 1 9   -15 31 o 162.489 36.972  37.591    14.176  0.0000    0.0000  37.591    14.176  ?       ?       162.489 36.972  0.000000       36.97217 
1 1 1 9   -15 32 o 228.001 21.490  66.656    11.690  67.807    15.281  65.032    18.150  224.958 28.796  214.263 36.388  10.69455       46.40354 
1 1 1 9   -15 33 o 66.763  27.354  3.0959    7.0283  -9.8924   9.9891  15.829    9.8905  56.685  26.925  105.837 34.075  -49.15219      43.42870 
1 1 1 9   -14 0  f 283.329 15.820  97.491    10.778  101.380   17.472  95.102    13.694  287.599 25.426  279.252 20.454  8.346710       32.63148 
1 1 1 9   -14 1  o 789.258 39.203  767.003   74.466  750.316   105.342 783.672   105.281 772.305 56.897  790.104 55.547  -17.79938      79.51598 
1 1 1 9   -14 2  o 939.463 45.292  1091.98   102.423 1091.98   102.423 0.0000    0.0000  939.463 45.292  ?       ?       0.000000       45.29179 
1 1 1 9   -14 3  o 779.211 34.119  743.493   64.030  743.159   102.305 743.708   82.097  770.198 55.389  775.685 44.020  -5.487366      70.75112 
1 1 1 9   -14 4  o 658.787 25.535  528.280   40.535  400.501   53.161  705.756   62.652  570.211 38.849  759.182 34.271  -188.9714      51.80469 
1 1 1 9   -14 5  o 1058.04 59.224  1404.68   150.674 0.0000    0.0000  1404.68   150.674 ?       ?       1058.04 59.224  0.000000       59.22377 
1 1 1 9   -14 6  o 290.805 16.248  102.680   11.362  101.298   14.360  104.994   18.579  288.300 20.770  292.669 26.584  -4.369141      33.73611 
1 1 1 9   -14 7  o 487.567 19.573  288.566   22.992  281.497   32.469  295.676   32.564  480.119 28.135  492.223 27.512  -12.10385      39.35064 
1 1 1 9   -14 8  o 168.555 19.523  34.888    7.7977  34.888    7.7977  0.0000    0.0000  168.555 19.523  ?       ?       0.000000       19.52267 
1 1 1 9   -14 9  o 973.812 40.917  1167.34   95.982  1574.57   136.205 765.643   135.277 1125.84 50.238  771.342 73.532  354.4985       89.05525 
1 1 1 9   -14 10 o 576.368 26.230  404.877   36.404  458.960   58.492  370.685   46.509  610.010 39.937  549.297 35.257  60.71265       53.27323 
1 1 1 9   -14 11 o 385.716 31.257  182.755   28.858  0.0000    0.0000  182.755   28.858  ?       ?       385.716 31.257  0.000000       31.25725 
1 1 1 9   -14 12 o 836.347 36.423  859.310   73.367  859.151   115.521 859.417   94.983  825.165 58.365  831.356 47.522  -6.190979      75.26440 
1 1 1 9   -14 13 o 486.824 20.002  287.995   23.458  283.094   33.151  292.910   33.198  480.973 28.680  489.374 28.218  -8.400787      40.23449 
1 1 1 9   -14 14 f 682.014 30.861  569.585   50.683  545.270   64.823  607.828   81.296  663.807 40.643  697.394 48.589  -33.58734      63.34632 
1 1 1 9   -14 15 o 84.940  28.972  8.1186    7.1225  8.1186    7.1225  0.0000    0.0000  84.940  28.972  ?       ?       0.000000       28.97151 
1 1 1 9   -14 16 o 475.661 20.462  275.270   23.442  295.399   41.767  266.013   28.324  488.983 35.624  466.623 25.237  22.36005       43.65776 
1 1 1 9   -14 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -14 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -14 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -14 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -14 21 o 218.234 21.655  58.693    11.259  58.693    11.259  0.0000    0.0000  218.234 21.655  ?       ?       0.000000       21.65501 
1 1 1 9   -14 22 o 390.946 20.000  187.050   18.814  186.035   29.874  187.717   24.221  385.666 32.384  389.864 25.880  -4.198029      41.45429 
1 1 1 9   -14 23 o 312.573 16.713  119.340   12.566  115.498   21.261  121.403   15.578  303.796 29.354  314.309 20.644  -10.51306      35.88591 
1 1 1 9   -14 24 o 529.188 41.822  362.060   52.997  0.0000    0.0000  362.060   52.997  ?       ?       529.188 41.822  0.000000       41.82218 
1 1 1 9   -14 25 o 211.770 16.057  55.054    8.1481  51.594    9.4628  64.974    16.024  204.170 19.432  225.771 30.152  -21.60085      35.87081 
1 1 1 9   -14 26 o 370.182 22.858  170.496   20.329  151.688   27.467  193.277   30.230  343.231 33.576  388.469 32.531  -45.23865      46.75097 
1 1 1 9   -14 27 o 177.007 22.968  39.580    9.5840  32.892    11.743  52.926    16.587  157.947 31.894  199.605 35.733  -41.65811      47.89650 
1 1 1 9   -14 28 o 376.713 25.581  179.587   23.128  179.587   23.128  0.0000    0.0000  376.713 25.581  ?       ?       0.000000       25.58130 
1 1 1 9   -14 29 o 245.284 18.108  74.853    10.647  65.623    15.479  83.143    14.669  224.275 29.287  255.771 24.037  -31.49628      37.88858 
1 1 1 9   -14 30 o 56.807  26.706  -8.5514   9.3652  0.0000    0.0000  -8.5514   9.3652  ?       ?       56.807  26.706  0.000000       26.70586 
1 1 1 9   -14 31 o 178.606 16.923  39.983    7.2099  34.590    9.3763  47.786    11.278  162.700 24.641  191.501 24.989  -28.80045      35.09449 
1 1 1 9   -14 32 o 45.169  21.781  -9.9589   7.0968  -5.4542   10.555  -13.6749  9.5870  64.354  29.596  51.742  25.040  12.61201       38.76746 
1 1 1 9   -14 33 o 236.283 24.105  73.165    13.558  79.811    16.957  61.388    22.574  242.217 29.614  194.205 48.339  48.01184       56.68865 
1 1 1 9   -14 34 o 104.706 28.258  15.226    7.3077  14.033    9.2820  17.171    11.852  100.242 33.061  109.133 37.369  -8.890602      49.89417 
1 1 1 9   -13 0  o 998.464 49.119  1236.77   118.039 1238.89   166.964 1234.66   166.901 985.325 70.657  983.556 70.761  1.768616       99.99748 
1 1 1 9   -13 1  o 345.865 23.076  145.814   19.158  145.814   19.158  0.0000    0.0000  345.865 23.076  ?       ?       0.000000       23.07554 
1 1 1 9   -13 2  o 1076.87 45.688  1431.06   118.510 1467.44   152.307 1375.24   188.667 1083.03 58.467  1035.96 75.963  47.06763       95.85841 
1 1 1 9   -13 3  o 103.960 16.691  13.408    4.0475  12.287    5.8747  14.422    5.5843  98.682  24.715  107.076 22.326  -8.393867      33.30580 
1 1 1 9   -13 4  o 465.286 35.509  265.947   39.587  0.0000    0.0000  265.947   39.587  ?       ?       465.286 35.509  0.000000       35.50922 
1 1 1 9   -13 5  o 171.480 12.072  35.720    4.9659  29.187    6.8467  42.971    7.2132  154.111 18.790  187.763 16.067  -33.65242      24.72273 
1 1 1 9   -13 6  o 150.821 17.614  27.911    6.2928  22.986    8.7297  33.237    9.0793  135.075 27.700  163.846 23.635  -28.77005      36.41337 
1 1 1 9   -13 7  o 420.245 21.641  214.696   21.883  214.696   21.883  0.0000    0.0000  420.245 21.641  ?       ?       0.000000       21.64131 
1 1 1 9   -13 8  o 556.719 27.968  377.878   37.470  384.383   42.981  357.283   76.483  560.674 31.885  531.618 60.677  29.05609       68.54407 
1 1 1 9   -13 9  o 47.668  19.491  0.9460    3.5593  5.2516    5.0793  -3.2083   4.9892  69.883  24.436  45.386  20.674  24.49663       32.00840 
1 1 1 9   -13 10 o 552.898 22.535  371.516   30.018  369.924   53.274  372.256   36.335  547.605 40.585  552.578 27.321  -4.972961      48.92436 
1 1 1 9   -13 11 o 1177.81 85.762  1810.93   242.192 0.0000    0.0000  1810.93   242.192 ?       ?       1177.81 85.762  0.000000       85.76157 
1 1 1 9   -13 12 o 453.295 24.342  250.351   26.541  252.936   37.518  247.761   37.553  453.535 34.524  448.746 34.938  4.788940       49.11784 
1 1 1 9   -13 13 o 263.981 15.399  84.635    9.7716  87.858    15.897  82.677    12.388  267.697 24.883  260.369 19.858  7.327179       31.83505 
1 1 1 9   -13 14 o 584.539 32.786  419.168   46.083  419.168   46.083  0.0000    0.0000  584.539 32.786  ?       ?       0.000000       32.78644 
1 1 1 9   -13 15 o 630.412 27.766  485.458   42.155  495.148   67.434  479.242   54.008  630.904 44.559  623.856 36.012  7.047668       57.29201 
1 1 1 9   -13 16 o 326.320 16.934  129.391   13.295  131.268   16.864  126.310   21.611  328.044 21.411  320.524 28.215  7.519470       35.41900 
1 1 1 9   -13 17 o 949.910 53.942  1138.84   123.198 0.0000    0.0000  1138.84   123.198 ?       ?       949.910 53.942  0.000000       53.94218 
1 1 1 9   -13 18 f 196.082 16.386  46.929    7.6863  44.115    12.688  48.561    9.6606  187.841 28.904  198.893 20.408  -11.05244      35.38236 
1 1 1 9   -13 19 o 461.830 19.921  259.707   22.159  261.892   39.192  258.680   26.865  459.471 35.609  459.953 24.279  -0.4816589     43.09856 
1 1 1 9   -13 20 o 438.377 23.935  235.229   25.235  242.081   36.335  228.844   35.073  441.550 34.355  429.322 34.119  12.22806       48.41922 
1 1 1 9   -13 21 o 245.867 21.186  74.233    12.453  74.233    12.453  0.0000    0.0000  245.867 21.186  ?       ?       0.000000       21.18603 
1 1 1 9   -13 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -13 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -13 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -13 25 o 265.574 18.325  86.726    11.677  78.681    16.215  95.393    16.830  250.090 27.299  276.293 25.519  -26.20299      37.36932 
1 1 1 9   -13 26 o 177.608 18.639  39.137    7.8733  46.249    11.318  32.466    10.960  191.286 25.113  158.257 29.778  33.02806       38.95428 
1 1 1 9   -13 27 f 127.206 27.001  21.050    8.0354  21.050    8.0354  0.0000    0.0000  127.206 27.001  ?       ?       0.000000       27.00102 
1 1 1 9   -13 28 o 270.476 21.014  91.365    13.614  104.201   17.728  72.914    21.255  286.544 25.906  231.974 39.358  54.57011       47.11926 
1 1 1 9   -13 29 o 180.619 20.256  41.065    8.6809  43.157    11.713  38.514    12.931  182.242 27.475  169.518 32.781  12.72398       42.77211 
1 1 1 9   -13 30 o 197.520 34.855  53.212    16.013  0.0000    0.0000  53.212    16.013  ?       ?       197.520 34.855  0.000000       34.85472 
1 1 1 9   -13 31 o 203.648 17.038  51.891    8.3003  47.558    11.984  55.887    11.508  190.071 26.863  208.329 23.277  -18.25806      35.54490 
1 1 1 9   -13 32 o 168.482 32.563  39.346    12.766  46.285    13.846  -0.0038   32.971  183.102 32.512  113.275 52.171  69.82710       61.47280 
1 1 1 9   -13 33 o 140.982 36.391  29.172    12.470  29.172    12.470  0.0000    0.0000  140.982 36.391  ?       ?       0.000000       36.39058 
1 1 1 9   -13 34 o 211.856 20.500  57.819    10.354  63.492    12.173  42.974    19.692  220.160 23.253  160.789 47.464  59.37105       52.85406 
1 1 1 9   -12 0  o 564.074 41.532  392.386   56.162  392.386   56.162  0.0000    0.0000  564.074 41.532  ?       ?       0.000000       41.53165 
1 1 1 9   -12 1  o 407.770 16.067  201.509   15.787  178.778   20.593  233.911   24.586  383.307 22.350  438.480 23.309  -55.17279      32.29248 
1 1 1 9   -12 2  o 677.799 28.918  559.851   47.212  393.144   66.405  730.248   67.137  562.350 49.414  772.323 36.106  -209.9731      61.19983 
1 1 1 9   -12 3  f 1121.66 53.842  1563.06   145.377 0.0000    0.0000  1563.06   145.377 ?       ?       1121.66 53.842  0.000000       53.84249 
1 1 1 9   -12 4  o 964.122 47.305  1148.21   109.772 1183.25   155.269 1113.20   155.214 967.924 66.856  937.321 69.076  30.60278       96.13074 
1 1 1 9   -12 5  o 866.776 37.103  920.298   77.463  968.062   99.403  846.438   123.609 885.317 46.672  820.067 62.915  65.24945       78.33599 
1 1 1 9   -12 6  o 705.108 25.576  604.642   43.465  533.852   66.622  657.105   57.353  658.237 42.145  733.462 32.469  -75.22540      53.20168 
1 1 1 9   -12 7  o 1056.15 75.584  1425.21   191.449 1425.21   191.449 0.0000    0.0000  1056.15 75.584  ?       ?       0.000000       75.58352 
1 1 1 9   -12 8  o 1233.68 51.011  1885.24   151.602 2576.46   214.807 1199.26   213.992 1433.82 62.203  954.206 94.115  479.6094       112.8133 
1 1 1 9   -12 9  f 781.146 34.236  746.064   64.407  792.021   102.992 716.549   82.538  797.569 53.802  761.958 45.070  35.61115       70.18546 
1 1 1 9   -12 10 o 584.741 33.209  418.382   46.689  0.0000    0.0000  418.382   46.689  ?       ?       584.741 33.209  0.000000       33.20897 
1 1 1 9   -12 11 o 521.578 23.744  330.872   29.820  324.779   37.990  340.653   48.130  515.449 30.667  526.172 38.148  -10.72278      48.94624 
1 1 1 9   -12 12 o 1203.92 47.345  1792.17   137.341 1729.38   194.163 1855.04   194.296 1167.01 69.226  1210.89 66.721  -43.88330      96.14520 
1 1 1 9   -12 13 o 622.925 30.356  474.137   45.514  474.137   45.514  0.0000    0.0000  622.925 30.356  ?       ?       0.000000       30.35585 
1 1 1 9   -12 14 f 307.262 18.993  114.866   14.020  116.949   19.764  112.756   19.891  308.865 26.769  303.111 27.480  5.754944       38.36292 
1 1 1 9   -12 15 f 261.129 15.272  82.828    9.5859  81.170    15.472  83.861    12.212  257.096 25.252  262.257 19.426  -5.161407      31.85987 
1 1 1 9   -12 16 o 268.732 26.275  88.782    16.829  0.0000    0.0000  88.782    16.829  ?       ?       268.732 26.275  0.000000       26.27478 
1 1 1 9   -12 17 o 569.130 29.188  396.682   39.971  386.827   56.353  406.661   56.705  557.680 42.168  572.199 41.326  -14.51910      59.04236 
1 1 1 9   -12 18 o 657.561 30.432  530.325   48.180  597.266   77.022  487.294   61.753  690.830 46.451  626.185 41.075  64.64453       62.00700 
1 1 1 9   -12 19 o 837.499 41.372  872.527   83.393  874.816   168.047 871.779   96.055  798.024 88.722  832.922 47.971  -34.89734      100.8598 
1 1 1 9   -12 20 o 253.381 26.264  79.285    15.834  79.285    15.834  0.0000    0.0000  253.381 26.264  ?       ?       0.000000       26.26409 
1 1 1 9   -12 21 o 478.434 23.273  280.082   26.800  284.011   42.468  277.482   34.549  476.873 37.181  473.977 30.352  2.895782       47.99638 
1 1 1 9   -12 22 o 143.751 21.788  25.785    7.3247  32.471    9.8730  17.599    10.924  160.651 26.370  118.161 35.468  42.48937       44.19696 
1 1 1 9   -12 23 o 303.925 30.088  115.476   21.787  0.0000    0.0000  115.476   21.787  ?       ?       303.925 30.088  0.000000       30.08760 
1 1 1 9   -12 24 o 275.372 15.468  92.568    10.242  87.510    11.928  106.766   19.984  267.044 18.618  292.022 28.716  -24.97726      34.22324 
1 1 1 9   -12 25 o 170.313 17.955  35.845    7.2717  31.366    8.7172  46.090    13.186  157.823 23.602  190.031 29.713  -32.20802      37.94616 
1 1 1 9   -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -12 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -12 28 o 78.342  28.983  6.4142    7.2631  6.1957    9.8007  6.6803    10.818  84.297  33.052  87.902  34.646  -3.604607      47.88265 
1 1 1 9   -12 29 o 146.576 34.081  29.157    11.831  0.0000    0.0000  29.157    11.831  ?       ?       146.576 34.081  0.000000       34.08101 
1 1 1 9   -12 30 o 274.904 20.711  95.119    13.644  95.060    17.919  95.201    21.048  270.461 27.840  266.631 33.431  3.830017       43.50514 
1 1 1 9   -12 31 o 152.389 23.393  30.158    8.3316  33.274    10.545  24.980    13.592  157.568 28.780  131.597 39.578  25.97113       48.93573 
1 1 1 9   -12 32 o 235.601 23.673  71.897    13.283  71.897    13.283  0.0000    0.0000  235.601 23.673  ?       ?       0.000000       23.67287 
1 1 1 9   -12 33 o 64.527  26.545  2.6770    6.6529  -9.0533   9.8232  12.617    9.0425  57.036  26.977  96.433  32.647  -39.39739      42.35066 
1 1 1 9   -12 34 o 121.079 35.516  21.572    11.055  25.734    15.846  17.626    15.431  128.025 43.218  111.219 42.019  16.80580       60.27772 
1 1 1 9   -11 0  o 895.150 34.613  979.674   74.662  1114.20   105.737 845.904   105.440 950.082 46.237  824.501 53.255  125.5812       70.52648 
1 1 1 9   -11 1  o 558.182 17.922  377.653   24.120  362.439   41.815  385.239   29.527  544.358 31.958  563.221 21.756  -18.86261      38.66044 
1 1 1 9   -11 2  o 774.690 43.506  740.271   81.042  0.0000    0.0000  740.271   81.042  ?       ?       774.690 43.506  0.000000       43.50637 
1 1 1 9   -11 3  o 598.139 26.682  435.853   38.434  478.035   61.815  409.270   49.072  622.585 41.360  577.563 35.362  45.02124       54.41657 
1 1 1 9   -11 4  o 315.061 13.404  120.262   10.172  126.190   13.343  112.036   15.719  322.374 17.207  303.159 21.619  19.21503       27.63023 
1 1 1 9   -11 5  o 556.862 22.153  376.826   29.723  381.196   42.049  372.462   42.021  558.245 31.325  551.710 31.682  6.535583       44.55338 
1 1 1 9   -11 6  o 259.745 24.953  82.708    15.456  82.708    15.456  0.0000    0.0000  259.745 24.953  ?       ?       0.000000       24.95337 
1 1 1 9   -11 7  o 622.573 26.073  471.954   39.103  541.096   62.796  428.165   49.974  663.131 39.401  590.808 35.196  72.32324       52.83181 
1 1 1 9   -11 8  o 1061.64 37.569  1381.51   96.141  1375.19   147.412 1386.18   126.826 1047.98 58.496  1057.39 49.822  -9.405884      76.83725 
1 1 1 9   -11 9  o 368.094 22.411  164.962   19.821  0.0000    0.0000  164.962   19.821  ?       ?       368.094 22.411  0.000000       22.41080 
1 1 1 9   -11 10 o 916.878 32.893  1026.69   72.694  997.321   95.834  1066.49   111.557 899.429 44.270  927.531 50.003  -28.10236      66.78417 
1 1 1 9   -11 11 o 936.791 37.216  1075.03   84.002  1062.77   118.763 1087.31   118.830 924.309 53.449  935.261 52.843  -10.95166      75.16076 
1 1 1 9   -11 12 o 538.247 26.421  352.920   34.228  352.920   34.228  0.0000    0.0000  538.247 26.421  ?       ?       0.000000       26.42063 
1 1 1 9   -11 13 o 435.509 27.155  231.534   28.409  212.473   34.716  270.175   49.430  415.578 34.924  466.479 44.427  -50.90143      56.51076 
1 1 1 9   -11 14 o 444.026 19.863  239.479   21.239  249.771   27.033  222.879   34.332  452.708 24.829  425.817 33.670  26.89169       41.83440 
1 1 1 9   -11 15 o 1248.41 54.706  1950.08   164.480 2016.19   261.701 1906.91   211.465 1235.24 88.339  1218.73 72.194  16.51343       114.0866 
1 1 1 9   -11 16 o 825.629 48.145  849.555   95.549  0.0000    0.0000  849.555   95.549  ?       ?       825.629 48.145  0.000000       48.14476 
1 1 1 9   -11 17 o 366.767 16.650  163.323   14.704  173.424   26.398  158.779   17.705  375.742 29.333  361.093 20.393  14.64938       35.72514 
1 1 1 9   -11 18 o 924.627 37.194  1054.43   82.857  1031.16   117.017 1077.84   117.338 903.900 53.867  925.005 52.762  -21.10455      75.40206 
1 1 1 9   -11 19 o 424.310 25.819  220.415   26.324  220.415   26.324  0.0000    0.0000  424.310 25.819  ?       ?       0.000000       25.81930 
1 1 1 9   -11 20 o 199.403 14.355  48.417    6.8645  49.168    9.1089  47.430    10.443  200.294 19.067  196.108 22.462  4.186554       29.46334 
1 1 1 9   -11 21 o 335.145 17.125  136.730   13.810  151.736   17.358  110.844   22.798  352.487 20.485  298.342 32.160  54.14557       38.13027 
1 1 1 9   -11 22 o 464.162 37.344  270.138   41.494  0.0000    0.0000  270.138   41.494  ?       ?       464.162 37.344  0.000000       37.34364 
1 1 1 9   -11 23 o 311.943 20.359  119.319   15.249  113.797   20.718  125.845   22.524  302.279 28.736  317.677 29.713  -15.39786      41.33529 
1 1 1 9   -11 24 o 210.486 18.907  54.534    9.5057  62.649    12.462  43.244    14.699  224.657 23.316  182.990 34.539  41.66698       41.67184 
1 1 1 9   -11 25 o 169.434 26.027  36.322    10.306  36.322    10.306  0.0000    0.0000  169.434 26.027  ?       ?       0.000000       26.02659 
1 1 1 9   -11 26 o 213.664 19.382  56.511    9.8890  54.959    12.659  58.941    15.841  208.764 25.655  214.054 31.602  -5.289932      40.70452 
1 1 1 9   -11 27 o 256.755 16.920  81.177    10.429  79.890    12.455  84.196    19.078  253.534 20.524  255.491 31.603  -1.956772      37.68306 
1 1 1 9   -11 28 o 195.154 32.163  50.019    14.626  0.0000    0.0000  50.019    14.626  ?       ?       195.154 32.163  0.000000       32.16267 
1 1 1 9   -11 29 o 243.694 18.759  73.956    10.952  68.687    15.065  79.862    15.950  230.762 27.586  249.390 26.917  -18.62787      38.54280 
1 1 1 9   -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -11 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -11 32 o 150.451 24.888  29.872    8.7242  34.506    11.879  24.445    12.854  157.717 32.286  129.483 38.381  28.23328       50.15440 
1 1 1 9   -11 33 o 168.953 21.528  37.040    8.5821  43.899    10.044  18.489    16.518  183.114 23.243  114.354 43.413  68.75936       49.24366 
1 1 1 9   -11 34 o 74.055  33.664  -3.1636   13.145  0.0000    0.0000  -3.1636   13.145  ?       ?       74.055  33.664  0.000000       33.66408 
1 1 1 9   -10 0  o 398.157 18.691  192.497   17.916  156.497   28.892  214.990   22.837  356.306 33.999  420.276 22.591  -63.96964      40.82037 
1 1 1 9   -10 1  o 1295.09 74.007  2154.91   230.432 0.0000    0.0000  2154.91   230.432 ?       ?       1295.09 74.007  0.000000       74.00718 
1 1 1 9   -10 2  f 698.898 34.157  599.072   57.459  609.916   80.042  587.542   82.536  700.055 47.643  685.912 50.189  14.14288       69.20116 
1 1 1 9   -10 3  o 527.996 19.941  338.619   25.373  362.961   39.179  321.035   33.300  544.603 29.913  512.751 26.995  31.85223       40.29309 
1 1 1 9   -10 4  o 615.745 20.974  460.680   31.133  453.922   44.022  467.443   44.035  609.121 30.028  618.266 29.587  -9.145081      42.15544 
1 1 1 9   -10 5  o 519.531 30.780  330.748   38.433  330.748   38.433  0.0000    0.0000  519.531 30.780  ?       ?       0.000000       30.77999 
1 1 1 9   -10 6  o 652.304 26.690  518.942   41.943  613.768   53.777  371.678   67.016  708.095 31.537  543.894 51.657  164.2015       60.52241 
1 1 1 9   -10 7  o 1100.65 47.863  1504.74   126.878 1497.50   162.987 1515.86   202.132 1087.42 62.345  1079.97 78.052  7.450439       99.89482 
1 1 1 9   -10 8  f 1151.37 67.232  1687.59   186.071 0.0000    0.0000  1687.59   186.071 ?       ?       1151.37 67.232  0.000000       67.23204 
1 1 1 9   -10 9  o 534.589 26.761  348.524   34.428  344.180   39.447  362.414   70.535  530.330 30.944  536.516 55.245  -6.186462      63.32047 
1 1 1 9   -10 10 o 897.439 35.500  986.431   76.763  968.698   93.284  1023.62   135.099 886.024 43.745  900.830 62.507  -14.80670      76.29401 
1 1 1 9   -10 11 o 908.623 37.330  1012.05   81.715  983.748   115.520 1040.39   115.604 888.380 54.118  914.480 52.584  -26.10016      75.45750 
1 1 1 9   -10 12 o 1108.31 79.752  1581.35   211.966 1581.35   211.966 0.0000    0.0000  1108.31 79.752  ?       ?       0.000000       79.75167 
1 1 1 9   -10 13 o 392.028 16.821  186.372   15.884  174.726   28.508  191.615   19.127  377.332 31.584  397.140 20.014  -19.80847      37.39132 
1 1 1 9   -10 14 o 391.824 18.963  186.439   17.885  185.551   22.869  187.838   28.699  390.123 24.403  391.432 30.612  -1.308624      39.14846 
1 1 1 9   -10 15 o 502.449 37.664  311.184   45.355  0.0000    0.0000  311.184   45.355  ?       ?       502.449 37.664  0.000000       37.66368 
1 1 1 9   -10 16 o 1027.44 44.814  1307.52   110.893 1313.14   142.340 1298.84   176.878 1020.98 57.985  1002.81 73.572  18.17535       93.67532 
1 1 1 9   -10 17 o 419.522 19.892  214.034   20.090  223.605   25.492  198.348   32.636  427.961 24.779  400.924 34.039  27.03656       42.10293 
1 1 1 9   -10 18 o 1104.35 81.895  1619.19   216.790 1619.19   216.790 0.0000    0.0000  1104.35 81.895  ?       ?       0.000000       81.89465 
1 1 1 9   -10 19 o 402.243 19.638  196.934   19.013  195.482   30.449  197.863   24.342  398.071 31.952  402.127 25.200  -4.055786      40.69334 
1 1 1 9   -10 20 o 385.892 21.913  181.799   20.331  160.323   28.227  204.951   29.307  359.717 32.865  407.879 29.971  -48.16251      44.47938 
1 1 1 9   -10 21 o 560.153 42.949  394.302   57.639  0.0000    0.0000  394.302   57.639  ?       ?       560.153 42.949  0.000000       42.94884 
1 1 1 9   -10 22 f 206.698 18.133  52.347    8.9572  53.253    12.145  51.266    13.263  207.192 24.770  202.513 27.866  4.678833       37.28378 
1 1 1 9   -10 23 o 558.829 29.359  386.814   39.470  366.432   54.976  408.496   56.702  536.264 42.819  567.113 41.706  -30.84924      59.77319 
1 1 1 9   -10 24 o 543.880 27.825  366.953   36.414  362.381   52.421  371.216   50.619  532.120 41.124  540.067 39.088  -7.946472      56.73667 
1 1 1 9   -10 25 o 72.238  26.765  5.1356    6.1983  6.6130    6.7098  -3.4630   16.187  78.348  28.021  87.675  38.783  -9.326309      47.84641 
1 1 1 9   -10 26 o 221.258 16.761  60.189    8.8866  51.457    10.509  82.096    16.646  203.174 21.764  255.071 27.464  -51.89694      35.04245 
1 1 1 9   -10 27 o 113.494 34.415  16.812    10.247  0.0000    0.0000  16.812    10.247  ?       ?       113.494 34.415  0.000000       34.41489 
1 1 1 9   -10 28 o 306.830 20.835  117.269   15.342  125.171   20.419  107.023   23.251  313.692 27.231  285.616 34.412  28.07526       43.88246 
1 1 1 9   -10 29 o 176.334 21.644  39.349    9.0211  39.548    12.294  39.116    13.279  173.055 30.541  170.726 33.413  2.328796       45.26802 
1 1 1 9   -10 30 o 160.040 31.773  34.543    11.843  34.543    11.843  0.0000    0.0000  160.040 31.773  ?       ?       0.000000       31.77273 
1 1 1 9   -10 31 o 194.709 21.613  48.449    9.9888  49.824    13.298  46.667    15.132  193.145 29.447  182.961 35.539  10.18428       46.15361 
1 1 1 9   -10 32 o 105.341 29.761  15.243    7.9011  21.407    9.6769  2.9133    13.685  123.680 32.124  85.070  36.672  38.61009       48.75237 
1 1 1 9   -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -10 34 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   -9  0  o 746.026 29.169  680.275   52.434  745.936   91.010  647.652   64.151  772.671 49.041  725.240 36.758  47.43134       61.28791 
1 1 1 9   -9  1  o 664.975 37.382  545.742   59.772  0.0000    0.0000  545.742   59.772  ?       ?       664.975 37.382  0.000000       37.38195 
1 1 1 9   -9  2  o 912.281 40.045  1029.85   87.982  1018.66   140.395 1037.08   112.902 889.062 65.877  908.133 51.709  -19.07117      83.74765 
1 1 1 9   -9  3  o 601.841 27.398  443.022   39.704  479.972   63.881  419.762   50.683  620.733 42.891  582.958 36.190  37.77576       56.11922 
1 1 1 9   -9  4  o 642.169 31.134  506.222   48.125  506.222   48.125  0.0000    0.0000  642.169 31.134  ?       ?       0.000000       31.13387 
1 1 1 9   -9  5  o 462.261 15.968  259.237   17.794  287.085   23.383  220.926   27.427  485.815 19.979  424.682 26.888  61.13275       33.49857 
1 1 1 9   -9  6  o 1073.21 38.410  1422.15   99.360  1417.34   131.079 1428.65   152.339 1062.17 51.267  1058.98 59.829  3.192139       78.79005 
1 1 1 9   -9  7  o 852.998 41.174  901.274   84.541  0.0000    0.0000  901.274   84.541  ?       ?       852.998 41.174  0.000000       41.17411 
1 1 1 9   -9  8  o 304.111 15.885  112.316   11.622  112.351   18.984  112.296   14.699  302.590 26.246  303.523 20.174  -0.9338684     33.10317 
1 1 1 9   -9  9  o 405.210 22.174  199.999   21.610  202.220   30.552  197.777   30.569  405.638 31.443  401.042 31.834  4.596588       44.74464 
1 1 1 9   -9  10 o 1158.98 50.154  1671.27   140.001 1691.11   179.898 1640.79   222.938 1154.46 64.806  1119.87 83.050  34.58740       105.3427 
1 1 1 9   -9  11 o 800.900 45.274  793.695   87.183  793.695   87.183  0.0000    0.0000  800.900 45.274  ?       ?       0.000000       45.27351 
1 1 1 9   -9  12 o 839.345 36.325  863.299   73.434  855.076   117.307 868.598   94.168  825.214 59.276  837.853 46.739  -12.63873      75.48647 
1 1 1 9   -9  13 o 480.428 22.359  280.587   25.862  300.538   41.848  268.259   32.895  494.735 35.268  468.556 29.225  26.17856       45.80349 
1 1 1 9   -9  14 o 93.892  26.195  11.021    6.1618  0.0000    0.0000  11.021    6.1618  ?       ?       93.892  26.195  0.000000       26.19508 
1 1 1 9   -9  15 o 405.140 18.020  199.213   17.582  233.378   31.970  184.399   21.051  436.491 30.530  389.151 22.502  47.33908       37.92702 
1 1 1 9   -9  16 o 759.658 33.293  706.919   60.910  694.448   77.963  726.456   97.584  749.158 43.290  761.494 53.419  -12.33508      68.75751 
1 1 1 9   -9  17 o 113.845 22.377  16.286    5.9309  16.286    5.9309  0.0000    0.0000  113.845 22.377  ?       ?       0.000000       22.37683 
1 1 1 9   -9  18 o 229.164 15.092  63.868    8.3033  59.275    12.726  67.273    10.957  219.360 24.444  234.651 19.518  -15.29065      31.28047 
1 1 1 9   -9  19 o 230.977 17.768  65.085    9.8320  69.666    13.553  59.996    14.285  238.039 23.907  220.035 27.488  18.00385       36.43014 
1 1 1 9   -9  20 o 441.520 34.738  241.464   36.730  0.0000    0.0000  241.464   36.730  ?       ?       441.520 34.738  0.000000       34.73804 
1 1 1 9   -9  21 o 168.445 17.384  34.806    6.9679  36.642    9.9727  33.055    9.7396  171.524 24.802  162.566 25.667  8.957733       35.69218 
1 1 1 9   -9  22 o 322.405 19.945  127.051   15.449  118.429   21.137  136.938   22.635  309.173 28.644  332.689 28.455  -23.51636      40.37503 
1 1 1 9   -9  23 o 516.460 24.166  327.690   30.048  317.181   37.781  345.779   49.568  505.203 31.127  523.062 39.546  -17.85922      50.32669 
1 1 1 9   -9  24 o 426.349 26.262  225.091   26.901  225.091   26.901  0.0000    0.0000  426.349 26.262  ?       ?       0.000000       26.26204 
1 1 1 9   -9  25 o 193.624 18.131  46.206    8.3769  49.165    11.112  42.310    12.750  198.399 23.664  181.952 30.076  16.44749       38.26928 
1 1 1 9   -9  26 o 72.119  26.935  5.0580    6.3014  11.634    8.8379  -1.7419   8.9871  97.546  32.264  66.304  29.130  31.24149       43.46855 
1 1 1 9   -9  27 o 58.801  25.408  -0.3980   6.6002  0.5221    8.9428  -1.4987   9.7815  69.998  29.899  69.401  30.444  0.5973434      42.67070 
1 1 1 9   -9  28 o 215.470 17.606  57.508    9.0788  65.911    11.205  41.448    15.490  229.803 20.409  174.698 37.825  55.10489       42.97935 
1 1 1 9   -9  29 o 125.127 25.026  20.399    7.2957  18.430    10.062  22.581    10.593  116.995 33.760  129.049 33.657  -12.05419      47.67107 
1 1 1 9   -9  30 o 363.390 33.092  175.734   28.714  175.734   28.714  0.0000    0.0000  363.390 33.092  ?       ?       0.000000       33.09170 
1 1 1 9   -9  31 o 122.317 27.867  20.179    8.0450  23.556    9.8253  13.309    14.014  130.777 31.497  104.838 39.943  25.93954       50.86710 
1 1 1 9   -9  32 o 118.335 40.920  20.108    14.223  0.0000    0.0000  20.108    14.223  ?       ?       118.335 40.920  0.000000       40.91961 
1 1 1 9   -9  33 o 108.064 31.391  16.479    8.6733  18.694    11.030  12.888    14.040  113.515 35.923  101.481 39.627  12.03424       53.48573 
1 1 1 9   -9  34 o 171.956 26.500  39.920    10.648  36.161    13.668  45.724    16.984  156.021 36.875  171.874 41.421  -15.85223      55.45643 
1 1 1 9   -8  0  o 260.507 15.378  82.517    9.6289  0.0000    0.0000  82.517    9.6289  ?       ?       260.507 15.378  0.000000       15.37842 
1 1 1 9   -8  1  o 529.553 21.854  341.865   27.879  360.896   49.842  333.198   33.633  538.632 38.584  521.495 26.804  17.13647       46.98048 
1 1 1 9   -8  2  o 823.708 29.757  833.129   59.078  858.743   90.714  814.264   77.851  826.955 45.614  808.825 39.992  18.13000       60.66320 
1 1 1 9   -8  3  o 556.973 30.773  382.070   41.218  382.070   41.218  0.0000    0.0000  556.973 30.773  ?       ?       0.000000       30.77252 
1 1 1 9   -8  4  o 414.629 17.875  209.125   17.851  239.815   22.774  160.223   28.748  443.367 21.339  359.160 33.543  84.20633       39.75507 
1 1 1 9   -8  5  o 665.323 25.896  541.642   41.516  545.578   58.725  537.709   58.701  663.208 36.822  658.267 37.087  4.940918       52.26158 
1 1 1 9   -8  6  o 507.977 29.289  317.185   35.767  0.0000    0.0000  317.185   35.767  ?       ?       507.977 29.289  0.000000       29.28876 
1 1 1 9   -8  7  o 778.493 33.524  746.550   62.860  726.902   98.788  759.919   81.485  755.874 54.500  780.184 43.433  -24.30975      69.69013 
1 1 1 9   -8  8  o 327.318 16.629  130.211   13.098  130.694   16.523  129.395   21.485  327.265 21.024  324.344 27.702  2.920898       34.77666 
1 1 1 9   -8  9  o 454.949 17.497  251.305   19.183  238.937   25.124  268.592   29.704  442.536 23.601  468.671 26.358  -26.13516      35.38060 
1 1 1 9   -8  10 f 631.270 45.849  496.467   69.400  496.467   69.400  0.0000    0.0000  631.270 45.849  ?       ?       0.000000       45.84917 
1 1 1 9   -8  11 o 154.181 15.482  29.063    5.6850  39.358    8.0630  18.885    8.0169  179.210 18.921  122.136 27.813  57.07448       33.63914 
1 1 1 9   -8  12 o 379.173 16.210  174.355   14.805  178.265   20.954  170.456   20.921  382.556 22.791  373.979 23.288  8.577332       32.58402 
1 1 1 9   -8  13 o 1340.74 77.244  2307.01   248.972 0.0000    0.0000  2307.01   248.972 ?       ?       1340.74 77.244  0.000000       77.24432 
1 1 1 9   -8  14 o 899.043 39.265  992.416   85.019  1021.48   135.734 973.654   109.065 900.485 62.830  885.268 51.250  15.21649       81.08102 
1 1 1 9   -8  15 o 654.051 29.396  522.055   46.298  507.397   59.130  545.280   74.430  642.353 38.303  663.040 46.798  -20.68756      60.47454 
1 1 1 9   -8  16 o 431.624 22.521  226.788   23.386  222.589   26.675  240.738   48.623  427.002 25.999  438.911 46.598  -11.90848      53.35989 
1 1 1 9   -8  17 o 990.656 56.414  1235.64   134.366 1235.64   134.366 0.0000    0.0000  990.656 56.414  ?       ?       0.000000       56.41367 
1 1 1 9   -8  18 o 529.726 24.566  342.271   31.331  329.010   50.195  350.736   40.103  514.701 40.726  534.569 31.209  -19.86804      51.30945 
1 1 1 9   -8  19 o 352.008 18.132  150.705   15.357  143.212   19.239  163.863   25.494  342.251 23.425  364.992 29.174  -22.74133      37.41498 
1 1 1 9   -8  20 o 552.214 32.947  375.992   43.724  0.0000    0.0000  375.992   43.724  ?       ?       552.214 32.947  0.000000       32.94694 
1 1 1 9   -8  21 f 435.394 19.889  231.001   20.851  191.824   26.120  299.831   34.621  394.905 27.570  493.627 29.181  -98.72211      40.14548 
1 1 1 9   -8  22 o 453.604 20.553  251.176   22.449  163.518   35.033  312.246   29.242  359.366 41.119  504.845 24.061  -145.4783      47.64165 
1 1 1 9   -8  23 o 98.363  24.784  12.327    5.8821  12.327    5.8821  0.0000    0.0000  98.363  24.784  ?       ?       0.000000       24.78414 
1 1 1 9   -8  24 o 361.163 21.587  160.363   18.737  156.226   25.484  165.231   27.643  353.435 30.154  362.814 31.883  -9.378998      43.88395 
1 1 1 9   -8  25 o 432.144 24.166  231.129   25.112  228.842   34.133  233.827   37.076  425.213 33.521  428.221 36.201  -3.007996      49.33747 
1 1 1 9   -8  26 o 373.375 35.052  179.115   31.227  0.0000    0.0000  179.115   31.227  ?       ?       373.375 35.052  0.000000       35.05208 
1 1 1 9   -8  27 f 82.076  24.994  8.4860    5.3973  4.9928    7.2470  12.837    8.0880  74.524  28.641  100.044 30.622  -25.52046      41.92886 
1 1 1 9   -8  28 o 453.216 24.587  258.300   26.802  288.930   41.176  235.783   35.305  468.180 36.723  424.605 34.744  43.57523       50.55416 
1 1 1 9   -8  29 o 97.129  29.430  12.318    7.4958  12.318    7.4958  0.0000    0.0000  97.129  29.430  ?       ?       0.000000       29.43003 
1 1 1 9   -8  30 o 289.645 17.660  104.448   12.290  104.686   14.777  103.913   22.136  287.943 21.411  278.255 33.633  9.687714       39.86969 
1 1 1 9   -8  31 o 222.129 26.263  64.577    13.812  65.130    20.196  64.091    18.932  212.156 40.912  212.584 38.296  -0.4277496     56.03904 
1 1 1 9   -8  32 o 273.726 27.761  99.483    18.092  116.719   28.370  87.668    23.489  279.860 43.393  244.239 41.306  35.62114       59.90974 
1 1 1 9   -8  33 f 128.346 30.019  23.072    9.1348  12.206    11.047  46.561    16.243  96.707  35.750  176.346 39.171  -79.63936      53.03257 
1 1 1 9   -7  0  o 505.860 26.076  313.805   31.739  324.976   44.899  302.647   44.872  510.974 36.640  492.444 38.038  18.53043       52.81416 
1 1 1 9   -7  1  o 495.984 25.732  301.737   30.706  300.878   43.419  302.597   43.431  491.213 36.882  492.664 36.781  -1.451111      52.08741 
1 1 1 9   -7  2  o 205.457 22.306  52.070    10.887  52.070    10.887  0.0000    0.0000  205.457 22.306  ?       ?       0.000000       22.30638 
1 1 1 9   -7  3  o 156.405 17.727  30.098    6.5758  29.790    8.0338  30.724    11.447  154.781 22.128  155.225 31.620  -0.4440918     38.59367 
1 1 1 9   -7  4  o 242.024 16.268  71.417    9.4500  84.419    13.483  58.865    13.248  262.327 21.478  217.877 25.679  44.44997       33.47713 
1 1 1 9   -7  5  o 638.531 28.385  501.311   43.648  511.292   55.817  485.600   70.026  641.238 36.202  618.569 47.249  22.66895       59.52364 
1 1 1 9   -7  6  o 430.697 25.105  227.481   25.991  0.0000    0.0000  227.481   25.991  ?       ?       430.697 25.105  0.000000       25.10465 
1 1 1 9   -7  7  o 644.788 32.582  513.236   50.555  507.222   71.483  519.254   71.508  633.451 47.079  641.303 46.502  -7.852234      66.17321 
1 1 1 9   -7  8  o 353.975 15.348  152.165   13.085  152.451   15.587  151.483   24.078  353.859 18.308  350.568 28.701  3.291016       34.04252 
1 1 1 9   -7  9  o 644.545 36.898  513.988   57.177  513.988   57.177  0.0000    0.0000  644.545 36.898  ?       ?       0.000000       36.89844 
1 1 1 9   -7  10 o 512.009 20.733  318.918   25.575  319.959   30.774  316.594   45.981  511.956 24.974  505.583 37.948  6.372650       45.42836 
1 1 1 9   -7  11 o 373.367 20.796  169.718   18.671  169.892   26.372  169.543   26.438  371.948 29.613  371.540 29.722  0.4081421      41.95643 
1 1 1 9   -7  12 o 543.890 26.498  360.774   34.689  0.0000    0.0000  360.774   34.689  ?       ?       543.890 26.498  0.000000       26.49794 
1 1 1 9   -7  13 o 752.101 33.547  692.137   60.760  677.929   77.757  714.417   97.370  740.875 43.666  756.314 53.675  -15.43903      69.19366 
1 1 1 9   -7  14 o 664.214 33.208  539.754   53.082  553.057   75.041  526.431   75.097  668.026 46.826  651.203 48.106  16.82294       67.13324 
1 1 1 9   -7  15 o 487.778 22.464  289.304   26.383  306.586   42.654  278.594   33.577  499.491 35.605  477.430 29.271  22.06143       46.09263 
1 1 1 9   -7  16 o 162.749 16.801  32.412    6.5065  32.412    6.5065  0.0000    0.0000  162.749 16.801  ?       ?       0.000000       16.80065 
1 1 1 9   -7  17 o 1078.18 47.354  1444.91   122.960 1420.76   157.801 1482.26   196.183 1058.28 62.035  1067.64 76.622  -9.365234      98.58669 
1 1 1 9   -7  18 o 75.054  22.375  6.9260    4.3586  6.3214    5.6366  7.8250    6.8740  75.272  25.770  83.426  28.461  -8.153786      38.39497 
1 1 1 9   -7  19 o 327.185 28.684  131.779   22.429  0.0000    0.0000  131.779   22.429  ?       ?       327.185 28.684  0.000000       28.68436 
1 1 1 9   -7  20 o 513.488 27.053  323.005   33.419  259.449   46.684  389.812   47.863  454.833 43.025  561.375 35.497  -106.5418      55.77854 
1 1 1 9   -7  21 o 433.250 23.787  229.659   24.785  151.406   34.270  315.476   35.888  346.249 41.844  506.281 29.489  -160.0323      51.19140 
1 1 1 9   -7  22 f 284.020 28.973  100.140   19.588  100.140   19.588  0.0000    0.0000  284.020 28.973  ?       ?       0.000000       28.97270 
1 1 1 9   -7  23 o 59.826  21.781  3.5849    4.0759  0.1640    4.7778  12.729    7.8115  51.825  21.986  100.726 29.936  -48.90079      37.14162 
1 1 1 9   -7  24 o 250.051 17.608  76.604    10.562  72.276    14.683  81.245    15.204  240.853 25.645  255.712 24.945  -14.85829      35.77584 
1 1 1 9   -7  25 o 734.504 57.953  738.854   101.934 0.0000    0.0000  738.854   101.934 ?       ?       734.504 57.953  0.000000       57.95308 
1 1 1 9   -7  26 o 461.621 23.414  264.504   26.008  274.728   40.186  257.135   34.117  461.725 36.343  450.100 31.598  11.62448       48.15842 
1 1 1 9   -7  27 o 86.884  24.364  9.6938    5.3160  12.965    6.9705  5.1455    8.2186  99.916  27.856  77.770  30.333  22.14613       41.18267 
1 1 1 9   -7  28 o 261.594 27.210  87.415    16.933  87.415    16.933  0.0000    0.0000  261.594 27.210  ?       ?       0.000000       27.20963 
1 1 1 9   -7  29 o 258.852 20.181  83.894    12.512  86.867    16.503  79.873    19.189  260.039 26.665  245.268 33.263  14.77106       42.63155 
1 1 1 9   -7  30 o 265.233 18.208  87.873    11.589  87.669    13.842  88.351    21.189  262.914 22.010  254.697 35.416  8.216949       41.69755 
1 1 1 9   -7  31 o 161.720 38.536  37.788    14.831  0.0000    0.0000  37.788    14.831  ?       ?       161.720 38.536  0.000000       38.53635 
1 1 1 9   -7  32 o 100.209 29.116  13.758    7.4608  17.196    9.3264  7.6465    12.434  110.682 32.663  90.065  36.578  20.61671       49.03903 
1 1 1 9   -7  33 o 196.760 21.781  50.309    10.174  52.627    13.063  46.736    16.219  196.719 28.320  176.523 39.089  20.19640       48.27030 
1 1 1 9   -6  0  o 620.543 24.664  471.878   36.876  461.360   52.120  482.420   52.182  608.672 35.624  622.863 34.840  -14.19122      49.82894 
1 1 1 9   -6  1  o 365.508 17.002  162.671   14.962  169.410   19.563  153.173   23.225  371.981 21.881  352.175 27.534  19.80527       35.16943 
1 1 1 9   -6  2  o 358.453 21.896  157.370   18.858  157.370   18.858  0.0000    0.0000  358.453 21.896  ?       ?       0.000000       21.89597 
1 1 1 9   -6  3  o 806.370 29.085  801.152   56.529  921.841   68.672  547.485   99.559  862.536 33.039  640.442 65.303  222.0937       73.18506 
1 1 1 9   -6  4  o 413.062 16.051  207.480   15.977  208.658   20.958  205.845   24.685  413.142 21.082  409.271 25.103  3.871490       32.78165 
1 1 1 9   -6  5  o 169.596 16.472  35.256    6.6596  0.0000    0.0000  35.256    6.6596  ?       ?       169.596 16.472  0.000000       16.47221 
1 1 1 9   -6  6  o 567.910 23.070  394.541   31.565  387.129   38.094  410.779   56.384  560.701 28.233  571.408 41.148  -10.70642      49.90214 
1 1 1 9   -6  7  o 344.861 15.160  144.528   12.591  140.122   17.773  148.967   17.840  338.326 21.877  349.013 21.274  -10.68674      30.51526 
1 1 1 9   -6  8  o 194.102 13.390  45.853    6.2363  45.853    6.2363  0.0000    0.0000  194.102 13.390  ?       ?       0.000000       13.39026 
1 1 1 9   -6  9  o 488.499 22.463  291.237   26.421  287.254   33.583  297.707   42.804  483.414 28.907  489.597 36.475  -6.182465      46.54078 
1 1 1 9   -6  10 o 370.062 15.920  166.267   14.190  168.110   20.042  164.415   20.094  371.057 22.479  366.882 22.798  4.174652       32.01648 
1 1 1 9   -6  11 o 778.921 44.348  754.295   83.052  0.0000    0.0000  754.295   83.052  ?       ?       778.921 44.348  0.000000       44.34799 
1 1 1 9   -6  12 o 226.479 18.433  62.574    9.9917  71.835    17.288  57.930    12.244  240.773 30.419  217.066 23.751  23.70619       38.59291 
1 1 1 9   -6  13 o 368.440 17.341  164.755   15.381  155.448   25.086  170.362   19.471  356.013 29.450  374.114 21.650  -18.10086      36.55192 
1 1 1 9   -6  14 o 472.452 24.801  271.862   28.190  278.623   39.791  265.049   39.942  476.272 34.847  464.212 35.919  12.06021       50.04441 
1 1 1 9   -6  15 o 1011.65 57.512  1281.15   139.886 1281.15   139.886 0.0000    0.0000  1011.65 57.512  ?       ?       0.000000       57.51181 
1 1 1 9   -6  16 o 421.660 26.388  217.114   26.728  206.480   32.643  238.747   46.559  409.762 33.284  437.763 44.680  -28.00146      55.71402 
1 1 1 9   -6  17 o 575.200 29.342  404.655   40.612  314.599   57.152  496.510   57.719  501.385 47.792  634.664 37.842  -133.2792      60.96000 
1 1 1 9   -6  18 o 509.032 38.506  320.879   46.970  0.0000    0.0000  320.879   46.970  ?       ?       509.032 38.506  0.000000       38.50587 
1 1 1 9   -6  19 o 703.492 29.994  606.559   50.826  535.808   64.776  719.888   81.982  656.758 41.059  759.581 44.906  -102.8221      60.84757 
1 1 1 9   -6  20 o 308.564 19.336  116.095   14.332  80.165    19.530  158.024   21.097  253.476 32.673  359.214 24.473  -105.7375      40.82243 
1 1 1 9   -6  21 o 478.010 41.293  286.644   47.187  286.644   47.187  0.0000    0.0000  478.010 41.293  ?       ?       0.000000       41.29309 
1 1 1 9   -6  22 o 454.224 24.515  253.107   26.784  152.574   36.887  365.220   38.954  345.122 45.369  543.905 29.779  -198.7836      54.26881 
1 1 1 9   -6  23 o 62.135  22.292  4.0092    4.2500  0.5245    5.2579  10.578    7.2187  55.217  23.225  92.806  29.019  -37.58889      37.16896 
1 1 1 9   -6  24 o 503.217 39.757  323.419   47.908  0.0000    0.0000  323.419   47.908  ?       ?       503.217 39.757  0.000000       39.75676 
1 1 1 9   -6  25 o 104.324 21.676  13.859    5.2808  15.150    6.6394  11.637    8.7127  108.501 25.737  97.678  32.021  10.82363       41.08257 
1 1 1 9   -6  26 o 326.398 21.143  131.906   16.571  123.134   22.374  142.566   24.665  311.323 30.144  334.780 30.864  -23.45630      43.14226 
1 1 1 9   -6  27 o 120.957 23.888  18.830    6.7281  18.830    6.7281  0.0000    0.0000  120.957 23.888  ?       ?       0.000000       23.88775 
1 1 1 9   -6  28 o 122.199 22.623  19.184    6.4285  27.135    8.4433  8.2185    9.9156  145.079 25.009  89.181  33.686  55.89825       41.95427 
1 1 1 9   -6  29 o 278.456 17.564  96.255    11.747  83.298    13.827  129.866   22.270  256.659 22.544  316.081 29.525  -59.42218      37.14829 
1 1 1 9   -6  30 f 263.157 35.516  94.612    21.989  0.0000    0.0000  94.612    21.989  ?       ?       263.157 35.516  0.000000       35.51597 
1 1 1 9   -6  31 o 166.992 23.045  36.189    9.0434  37.089    11.210  34.510    15.305  165.872 29.050  152.647 40.763  13.22495       50.05505 
1 1 1 9   -6  32 o 148.648 23.484  29.052    8.1481  20.870    10.002  45.197    14.049  121.149 33.212  179.266 33.699  -58.11730      47.31443 
1 1 1 9   -6  33 o 76.570  29.240  6.4562    7.5210  6.4562    7.5210  0.0000    0.0000  76.570  29.240  ?       ?       0.000000       29.23983 
1 1 1 9   -5  0  f 284.301 14.391  98.295    9.8452  98.017    12.404  98.769    16.184  283.264 18.235  283.163 23.897  0.1011047      30.05977 
1 1 1 9   -5  1  o 442.356 26.091  240.866   27.740  240.866   27.740  0.0000    0.0000  442.356 26.091  ?       ?       0.000000       26.09123 
1 1 1 9   -5  2  o 151.516 11.761  27.970    4.2685  33.295    5.4682  19.665    6.8294  165.125 13.844  124.834 23.523  40.29084       27.29463 
1 1 1 9   -5  3  o 244.944 13.672  72.975    8.0530  75.249    10.147  69.104    13.237  248.235 17.034  236.577 23.486  11.65727       29.01308 
1 1 1 9   -5  4  o 462.668 27.875  264.107   30.992  0.0000    0.0000  264.107   30.992  ?       ?       462.668 27.875  0.000000       27.87522 
1 1 1 9   -5  5  f 145.675 10.807  25.827    3.7739  27.430    5.3827  24.277    5.2925  149.592 15.111  140.521 15.878  9.071030       21.91967 
1 1 1 9   -5  6  o 199.352 11.287  48.267    5.4101  52.084    10.288  46.808    6.3605  205.633 21.019  196.042 13.522  9.590607       24.99257 
1 1 1 9   -5  7  o 221.352 16.681  59.846    8.8486  59.846    8.8486  0.0000    0.0000  221.352 16.681  ?       ?       0.000000       16.68084 
1 1 1 9   -5  8  o 638.690 31.540  503.779   48.483  512.800   55.599  475.149   99.048  642.218 36.003  594.587 70.362  47.63123       79.03809 
1 1 1 9   -5  9  o 576.938 29.398  409.414   40.812  419.260   57.709  399.562   57.724  578.540 41.595  564.173 42.698  14.36682       59.60888 
1 1 1 9   -5  10 o 232.165 15.911  65.641    8.8640  69.897    12.526  61.371    12.546  238.689 21.983  223.232 23.637  15.45639       32.27959 
1 1 1 9   -5  11 o 495.626 37.058  303.960   44.022  0.0000    0.0000  303.960   44.022  ?       ?       495.626 37.058  0.000000       37.05842 
1 1 1 9   -5  12 o 626.288 31.517  480.479   47.500  472.696   67.130  488.283   67.222  616.380 45.430  626.797 44.716  -10.41736      63.74523 
1 1 1 9   -5  13 o 799.861 39.461  787.343   75.967  773.926   107.358 800.797   107.508 784.909 57.044  798.992 56.090  -14.08356      80.00058 
1 1 1 9   -5  14 o 466.399 35.009  267.323   39.133  267.323   39.133  0.0000    0.0000  466.399 35.009  ?       ?       0.000000       35.00920 
1 1 1 9   -5  15 o 140.427 15.231  24.139    5.0812  21.856    6.9576  26.749    7.4382  132.393 22.577  146.963 21.609  -14.56941      31.25149 
1 1 1 9   -5  16 o 654.306 29.018  522.657   45.724  492.824   58.336  570.180   73.629  632.652 38.374  678.144 45.231  -45.49127      59.31639 
1 1 1 9   -5  17 o 603.343 44.186  452.346   63.915  0.0000    0.0000  452.346   63.915  ?       ?       603.343 44.186  0.000000       44.18576 
1 1 1 9   -5  18 o 303.154 18.732  111.898   13.643  84.186    18.910  141.979   19.702  260.669 30.632  340.748 24.105  -80.07919      38.97896 
1 1 1 9   -5  19 o 287.674 18.408  100.817   12.718  59.980    17.403  147.622   18.631  218.522 34.100  347.687 22.313  -129.1649      40.75178 
1 1 1 9   -5  20 o 641.461 39.358  511.508   60.658  385.316   74.073  768.401   105.687 547.708 56.844  775.098 56.875  -227.3895      80.41145 
1 1 1 9   -5  21 o 946.816 44.078  1125.03   100.479 1063.10   139.965 1190.89   144.333 900.726 64.797  955.659 62.908  -54.93317      90.31106 
1 1 1 9   -5  22 o 227.112 17.495  63.065    9.5185  42.738    12.391  92.333    14.868  184.342 28.781  274.046 22.675  -89.70319      36.64054 
1 1 1 9   -5  23 o 740.152 56.442  723.961   100.095 0.0000    0.0000  723.961   100.095 ?       ?       740.152 56.442  0.000000       56.44171 
1 1 1 9   -5  24 o 116.398 19.967  17.027    5.4092  12.124    6.6967  26.231    9.1752  97.565  27.341  143.310 27.519  -45.74569      38.79223 
1 1 1 9   -5  25 o 460.501 26.023  263.905   28.814  185.201   39.415  354.249   42.228  374.749 44.428  528.885 33.240  -154.1354      55.48671 
1 1 1 9   -5  26 o 300.448 22.929  112.454   16.506  88.151    20.145  162.102   28.793  261.614 32.601  354.873 34.023  -93.25888      47.12084 
1 1 1 9   -5  27 o 109.886 27.209  15.799    7.1799  15.428    7.6139  18.776    21.574  108.448 28.655  128.446 49.403  -19.99834      57.11219 
1 1 1 9   -5  28 o 250.372 25.931  79.952    15.447  77.761    16.927  90.868    37.777  245.184 29.168  237.156 64.354  8.028488       70.65539 
1 1 1 9   -5  29 o 205.450 35.638  57.415    17.036  0.0000    0.0000  57.415    17.036  ?       ?       205.450 35.638  0.000000       35.63815 
1 1 1 9   -5  30 o 187.073 22.810  44.955    10.089  22.970    12.503  85.995    17.083  127.277 37.884  255.939 28.108  -128.6618      47.17246 
1 1 1 9   -5  31 o 144.511 22.622  27.201    7.6339  20.304    9.2645  41.786    13.473  120.794 31.461  173.264 33.420  -52.47008      45.89902 
1 1 1 9   -5  32 o 125.060 28.471  21.547    8.4026  21.547    8.4026  0.0000    0.0000  125.060 28.471  ?       ?       0.000000       28.47077 
1 1 1 9   -5  33 o 74.120  25.597  6.8947    5.5646  8.6135    6.5441  2.4076    10.574  81.430  27.770  75.278  32.340  6.151550       42.62719 
1 1 1 9   -4  0  o 548.873 26.696  370.791   35.269  370.791   35.269  0.0000    0.0000  548.873 26.696  ?       ?       0.000000       26.69587 
1 1 1 9   -4  1  o 567.878 18.658  392.962   25.546  438.813   33.648  330.569   39.251  598.571 23.329  516.204 31.648  82.36676       39.31674 
1 1 1 9   -4  2  o 656.583 25.728  529.457   40.703  558.038   57.588  500.926   57.538  668.803 35.797  632.342 37.863  36.46088       52.10581 
1 1 1 9   -4  3  o 275.159 23.954  93.331    15.754  0.0000    0.0000  93.331    15.754  ?       ?       275.159 23.954  0.000000       23.95398 
1 1 1 9   -4  4  o 661.632 28.814  540.102   45.915  536.406   73.622  542.455   58.739  647.599 47.418  658.430 37.102  -10.83087      60.20771 
1 1 1 9   -4  5  o 620.429 27.254  473.955   40.724  481.226   52.030  462.457   65.431  621.357 34.823  602.570 45.309  18.78668       57.14545 
1 1 1 9   -4  6  o 79.626  15.561  7.9604    2.8841  8.9108    4.5394  7.3169    3.7349  83.925  22.102  76.126  20.048  7.798218       29.84038 
1 1 1 9   -4  7  o 440.778 33.714  241.978   35.604  241.978   35.604  0.0000    0.0000  440.778 33.714  ?       ?       0.000000       33.71396 
1 1 1 9   -4  8  o 367.863 17.358  164.784   15.372  169.753   19.380  156.351   25.245  372.493 21.643  355.322 29.700  17.17047       36.74971 
1 1 1 9   -4  9  o 206.845 12.656  52.002    6.2898  50.869    7.7366  54.210    10.802  204.175 15.819  209.869 21.630  -5.693848      26.79669 
1 1 1 9   -4  10 o 741.507 54.000  700.248   96.007  0.0000    0.0000  700.248   96.007  ?       ?       741.507 54.000  0.000000       54.00029 
1 1 1 9   -4  11 f 378.409 20.878  174.483   19.000  184.449   26.867  164.515   26.872  387.468 28.931  365.388 30.747  22.07932       42.21833 
1 1 1 9   -4  12 o 578.898 29.366  409.952   40.908  405.758   57.820  414.156   57.886  571.940 42.170  578.005 41.764  -6.064880      59.35105 
1 1 1 9   -4  13 o 943.484 67.528  1133.80   152.798 1133.80   152.798 0.0000    0.0000  943.484 67.528  ?       ?       0.000000       67.52791 
1 1 1 9   -4  14 o 617.659 31.019  466.232   46.107  438.764   65.120  493.844   65.291  594.871 45.693  632.216 43.033  -37.34497      62.76703 
1 1 1 9   -4  15 o 523.837 27.033  334.629   34.072  244.739   48.037  425.639   48.335  443.335 45.527  589.292 34.120  -145.9562      56.89384 
1 1 1 9   -4  16 o 221.651 22.906  60.282    12.081  0.0000    0.0000  60.282    12.081  ?       ?       221.651 22.906  0.000000       22.90603 
1 1 1 9   -4  17 o 169.099 15.249  34.898    6.1583  23.504    8.3368  48.582    9.1364  136.701 26.214  199.233 19.234  -62.53223      32.51341 
1 1 1 9   -4  18 o 582.596 29.696  415.866   41.630  277.257   58.495  558.116   59.259  467.535 52.743  672.666 36.628  -205.1303      64.21409 
1 1 1 9   -4  19 o 509.389 26.945  317.606   33.019  225.641   46.175  413.841   47.234  423.238 45.925  579.425 33.914  -156.1867      57.09017 
1 1 1 9   -4  20 o 344.173 31.714  146.650   26.055  146.650   26.055  0.0000    0.0000  344.173 31.714  ?       ?       0.000000       31.71362 
1 1 1 9   -4  21 o 436.367 23.757  233.113   24.933  153.400   34.341  321.977   36.259  348.273 41.668  511.221 29.503  -162.9476      51.05598 
1 1 1 9   -4  22 o 57.607  20.714  3.4082    3.6718  0.1033    4.2606  12.948    7.2389  48.882  20.750  101.177 28.452  -52.29564      35.21490 
1 1 1 9   -4  23 o 620.878 46.999  498.072   69.926  0.0000    0.0000  498.072   69.926  ?       ?       620.878 46.999  0.000000       46.99931 
1 1 1 9   -4  24 o 194.251 17.971  46.453    8.3322  36.230    10.851  61.143    13.007  168.966 27.549  221.359 24.763  -52.39284      37.04205 
1 1 1 9   -4  25 o 185.143 18.610  42.400    8.2056  37.574    10.545  49.807    13.065  172.113 26.204  198.006 28.120  -25.89339      38.43659 
1 1 1 9   -4  26 o 238.059 27.845  72.060    15.702  72.060    15.702  0.0000    0.0000  238.059 27.845  ?       ?       0.000000       27.84539 
1 1 1 9   -4  27 o 387.054 24.879  188.512   23.125  136.242   30.706  257.004   35.150  317.923 40.957  445.610 32.905  -127.6873      52.53751 
1 1 1 9   -4  28 o 175.830 34.305  41.612    14.039  0.0000    0.0000  41.612    14.039  ?       ?       175.830 34.305  0.000000       34.30531 
1 1 1 9   -4  29 o 166.169 20.797  35.050    8.1608  26.159    9.9855  52.935    14.162  139.364 30.525  199.895 30.294  -60.53073      43.00545 
1 1 1 9   -4  30 o 218.809 21.881  61.160    11.404  44.459    14.124  92.439    19.329  179.511 33.831  262.633 31.086  -83.12231      45.94406 
1 1 1 9   -4  31 f 129.622 25.520  22.447    7.7019  22.447    7.7019  0.0000    0.0000  129.622 25.520  ?       ?       0.000000       25.52047 
1 1 1 9   -4  32 o 61.606  24.018  3.4919    5.1510  2.7538    5.7690  6.3939    11.439  61.555  24.946  84.911  34.856  -23.35609      42.86288 
1 1 1 9   -4  33 o 100.536 23.230  13.615    5.5252  8.9989    6.3175  28.635    11.395  82.502  27.278  140.286 34.004  -57.78403      43.59253 
1 1 1 9   -3  0  o 502.230 21.796  308.487   26.365  419.892   47.211  257.994   31.783  581.016 33.803  456.895 28.963  124.1209       44.51389 
1 1 1 9   -3  1  o 625.272 27.505  481.287   41.419  491.234   66.430  474.961   52.978  622.088 44.526  617.059 35.715  5.029175       57.08003 
1 1 1 9   -3  2  o 705.111 39.787  624.447   67.455  0.0000    0.0000  624.447   67.455  ?       ?       705.111 39.787  0.000000       39.78720 
1 1 1 9   -3  3  o 340.742 14.658  141.128   12.030  147.540   22.183  138.457   14.318  345.672 26.790  336.969 17.662  8.703613       32.08778 
1 1 1 9   -3  4  o 571.126 20.768  398.359   28.588  409.430   37.602  383.193   44.011  576.695 27.083  555.262 32.979  21.43286       42.67456 
1 1 1 9   -3  5  o 352.651 16.525  151.456   14.030  156.658   17.696  142.653   23.020  357.813 20.572  339.308 28.361  18.50504       35.03643 
1 1 1 9   -3  6  o 372.033 21.652  169.535   19.363  169.535   19.363  0.0000    0.0000  372.033 21.652  ?       ?       0.000000       21.65191 
1 1 1 9   -3  7  o 381.539 20.821  178.028   19.106  180.165   26.999  175.885   27.041  381.352 29.556  376.630 29.987  4.722656       42.10398 
1 1 1 9   -3  8  o 518.084 20.838  327.664   26.011  325.380   36.793  329.945   36.776  513.287 29.820  516.977 29.589  -3.689026      42.00837 
1 1 1 9   -3  9  o 413.243 25.804  209.678   25.615  0.0000    0.0000  209.678   25.615  ?       ?       413.243 25.804  0.000000       25.80394 
1 1 1 9   -3  10 o 212.571 10.768  54.795    5.5082  55.966    6.4698  51.713    10.500  214.663 12.539  205.049 21.532  9.613800       24.91655 
1 1 1 9   -3  11 o 656.662 28.391  527.683   44.902  561.298   57.375  474.555   72.131  674.806 35.341  614.398 49.035  60.40790       60.44389 
1 1 1 9   -3  12 o 369.761 29.204  167.812   25.859  167.812   25.859  0.0000    0.0000  369.761 29.204  ?       ?       0.000000       29.20410 
1 1 1 9   -3  13 o 456.939 27.895  255.125   30.626  263.701   37.467  237.857   53.165  463.308 33.727  434.758 51.662  28.54950       61.69637 
1 1 1 9   -3  14 o 189.392 14.976  43.668    6.7921  48.877    9.3592  37.873    9.8722  199.871 19.650  175.009 23.997  24.86226       31.01517 
1 1 1 9   -3  15 o 349.839 22.989  149.190   19.309  137.290   33.222  155.260   23.728  331.559 42.478  356.127 27.818  -24.56750      50.77617 
1 1 1 9   -3  16 o 92.991  23.981  10.903    5.4187  0.0000    0.0000  10.903    5.4187  ?       ?       92.991  23.981  0.000000       23.98103 
1 1 1 9   -3  17 o 432.951 23.151  228.491   24.110  144.876   33.785  315.267   34.418  340.137 42.036  507.663 28.193  -167.5263      50.61522 
1 1 1 9   -3  18 o 384.515 21.357  180.195   19.748  106.433   27.410  259.805   28.476  291.043 40.073  461.036 25.686  -169.9933      47.59805 
1 1 1 9   -3  19 o 383.297 33.159  181.723   30.383  181.723   30.383  0.0000    0.0000  383.297 33.159  ?       ?       0.000000       33.15883 
1 1 1 9   -3  20 o 104.847 17.783  13.709    4.3406  7.0239    5.4759  25.011    7.1199  77.406  25.386  141.802 21.469  -64.39605      33.24714 
1 1 1 9   -3  21 o 523.044 27.413  336.300   34.495  224.159   47.823  457.928   49.805  418.529 48.209  607.694 34.084  -189.1647      59.04082 
1 1 1 9   -3  22 o 354.697 31.921  156.952   27.043  0.0000    0.0000  156.952   27.043  ?       ?       354.697 31.921  0.000000       31.92137 
1 1 1 9   -3  23 o 351.503 21.183  151.764   17.892  103.614   23.985  212.178   26.867  285.444 35.575  413.714 27.047  -128.2699      44.68917 
1 1 1 9   -3  24 o 387.672 22.936  185.617   21.371  132.187   28.814  250.938   31.860  320.462 37.981  447.705 29.643  -127.2436      48.17955 
1 1 1 9   -3  25 o 121.661 24.111  18.943    6.8313  18.943    6.8313  0.0000    0.0000  121.661 24.111  ?       ?       0.000000       24.11053 
1 1 1 9   -3  26 o 150.623 24.283  28.930    8.5301  25.194    9.0169  60.761    26.318  139.266 27.793  205.091 52.831  -65.82471      59.69508 
1 1 1 9   -3  27 o 59.462  20.632  3.9899    3.6172  3.6726    4.0955  5.1156    7.7134  59.714  21.819  75.933  29.450  -16.21933      36.65194 
1 1 1 9   -3  28 o 231.100 32.655  70.777    17.712  0.0000    0.0000  70.777    17.712  ?       ?       231.100 32.655  0.000000       32.65513 
1 1 1 9   -3  29 o 262.546 21.804  87.354    13.696  69.198    17.202  118.790   22.635  227.200 32.268  298.844 31.864  -71.64357      45.34882 
1 1 1 9   -3  30 o 98.944  23.345  12.976    5.4860  9.6877    6.1975  24.880    11.792  85.964  26.890  132.094 36.001  -46.12978      44.93477 
1 1 1 9   -3  31 o 62.323  23.395  4.0069    4.7662  4.0069    4.7662  0.0000    0.0000  62.323  23.395  ?       ?       0.000000       23.39480 
1 1 1 9   -3  32 o 140.421 19.960  25.544    6.5763  20.628    7.4601  42.683    13.929  123.150 25.914  172.019 34.737  -48.86855      43.33775 
1 1 1 9   -2  0  o 242.899 11.244  71.584    6.5758  70.063    9.2604  73.130    9.3392  239.658 16.098  244.903 15.881  -5.245728      22.61354 
1 1 1 9   -2  1  o 442.018 24.884  239.999   26.447  0.0000    0.0000  239.999   26.447  ?       ?       442.018 24.884  0.000000       24.88382 
1 1 1 9   -2  2  o 441.521 19.332  237.831   20.557  227.708   47.929  240.113   22.756  420.763 48.042  443.130 21.334  -22.36755      52.56571 
1 1 1 9   -2  3  o 498.378 20.054  303.167   24.080  318.603   34.066  287.752   34.043  508.354 27.864  482.480 29.365  25.87396       40.48051 
1 1 1 9   -2  4  o 131.345 7.8922  20.931    2.4910  18.219    3.8374  22.906    3.2748  121.886 13.254  137.230 9.9523  -15.34392      16.57453 
1 1 1 9   -2  5  o 365.740 21.929  163.949   19.274  163.949   19.274  0.0000    0.0000  365.740 21.929  ?       ?       0.000000       21.92884 
1 1 1 9   -2  6  o 130.399 8.8138  20.658    2.7584  22.590    3.8710  18.665    3.9317  136.048 11.905  123.359 13.417  12.68888       17.93785 
1 1 1 9   -2  7  o 184.577 13.695  41.532    6.0593  38.621    8.4867  44.559    8.6541  176.893 20.236  190.379 19.086  -13.48590      27.81668 
1 1 1 9   -2  8  o 298.229 18.408  108.579   13.189  0.0000    0.0000  108.579   13.189  ?       ?       298.229 18.408  0.000000       18.40781 
1 1 1 9   -2  9  o 519.313 26.727  331.032   33.396  354.445   47.243  307.645   47.215  533.477 36.908  495.596 39.796  37.88132       54.27636 
1 1 1 9   -2  10 o 677.173 29.339  562.737   47.851  588.249   61.155  522.459   76.842  689.142 36.892  642.568 49.925  46.57349       62.07679 
1 1 1 9   -2  11 o 185.193 14.402  41.773    6.3884  44.251    8.8910  39.128    9.1853  189.933 19.674  178.127 21.814  11.80656       29.37544 
1 1 1 9   -2  12 o 327.361 26.740  131.340   20.949  131.340   20.949  0.0000    0.0000  327.361 26.740  ?       ?       0.000000       26.73968 
1 1 1 9   -2  13 o 621.917 31.171  472.958   46.653  468.635   65.938  477.291   66.017  614.919 44.721  620.734 44.344  -5.814636      62.97966 
1 1 1 9   -2  14 o 423.306 22.594  218.050   23.007  226.815   32.447  209.188   32.626  430.165 31.461  412.697 33.021  17.46802       45.60900 
1 1 1 9   -2  15 o 327.083 27.243  131.053   21.318  0.0000    0.0000  131.053   21.318  ?       ?       327.083 27.243  0.000000       27.24336 
1 1 1 9   -2  16 o 429.496 22.947  224.707   23.708  213.831   33.357  235.809   33.701  416.811 33.429  438.155 32.082  -21.34369      46.33312 
1 1 1 9   -2  17 o 501.703 25.932  307.401   31.303  186.609   43.944  431.844   44.603  384.394 48.424  593.419 31.243  -209.0249      57.62851 
1 1 1 9   -2  18 o 226.293 23.516  62.978    12.660  62.978    12.660  0.0000    0.0000  226.293 23.516  ?       ?       0.000000       23.51592 
1 1 1 9   -2  19 o 481.205 25.770  283.367   29.829  183.270   41.565  389.668   42.834  380.514 46.190  562.673 31.660  -182.1588      55.99906 
1 1 1 9   -2  20 o 509.225 26.666  318.033   32.668  214.816   45.393  428.936   47.052  411.272 46.533  589.145 33.215  -177.8737      57.17170 
1 1 1 9   -2  21 o 354.362 30.733  155.833   26.033  0.0000    0.0000  155.833   26.033  ?       ?       354.362 30.733  0.000000       30.73305 
1 1 1 9   -2  22 o 349.806 20.403  149.874   17.156  93.789    23.115  218.654   25.598  271.835 36.115  421.225 25.288  -149.3895      44.08832 
1 1 1 9   -2  23 o 754.589 39.073  724.058   70.938  495.874   98.771  967.157   101.948 591.442 70.563  859.713 49.326  -268.2708      86.09416 
1 1 1 9   -2  24 o 150.928 22.736  28.652    8.0274  28.652    8.0274  0.0000    0.0000  150.928 22.736  ?       ?       0.000000       22.73565 
1 1 1 9   -2  25 f 629.982 35.050  509.403   53.098  363.312   73.049  673.061   77.316  501.964 61.566  710.539 45.308  -208.5752      76.44032 
1 1 1 9   -2  26 f 112.349 18.922  15.957    4.9503  16.191    5.8242  15.349    9.3958  112.342 22.261  108.524 32.963  3.818115       39.77621 
1 1 1 9   -2  27 o 286.975 40.337  111.957   27.176  0.0000    0.0000  111.957   27.176  ?       ?       286.975 40.337  0.000000       40.33665 
1 1 1 9   -2  28 o 159.266 18.833  31.904    7.1015  24.617    8.5203  48.483    12.852  136.826 26.753  192.444 28.525  -55.61888      39.10691 
1 1 1 9   -2  29 o 206.225 19.548  53.671    9.6161  42.929    11.582  77.512    17.254  180.469 27.445  241.460 30.261  -60.99075      40.85309 
1 1 1 9   -2  30 o 48.778  20.043  1.2005    3.7872  1.2005    3.7872  0.0000    0.0000  48.778  20.043  ?       ?       0.000000       20.04299 
1 1 1 9   -2  31 o 105.412 20.244  14.530    4.9646  9.6588    5.4610  37.728    11.917  85.002  24.970  164.915 31.072  -79.91244      39.86167 
1 1 1 9   -2  32 o 86.546  33.971  8.3462    10.363  0.0000    0.0000  8.3462    10.363  ?       ?       86.546  33.971  0.000000       33.97070 
1 1 1 9   -1  0  o 132.012 10.332  21.217    3.2668  15.764    7.8998  22.342    3.5879  111.155 29.101  135.404 11.072  -24.24896      31.13658 
1 1 1 9   -1  1  o 118.461 18.375  17.467    5.0850  0.0000    0.0000  17.467    5.0850  ?       ?       118.461 18.375  0.000000       18.37487 
1 1 1 9   -1  2  o 551.356 24.422  372.810   32.427  367.963   41.360  380.543   52.240  544.896 31.576  550.131 39.598  -5.234924      50.64621 
1 1 1 9   -1  3  o 254.115 12.618  78.435    7.7170  74.003    12.800  80.966    9.6724  245.271 21.845  257.774 15.616  -12.50288      26.85262 
1 1 1 9   -1  4  o 570.722 42.098  411.986   57.597  411.986   57.597  0.0000    0.0000  570.722 42.098  ?       ?       0.000000       42.09808 
1 1 1 9   -1  5  o 579.998 23.175  412.115   32.385  418.310   57.701  409.266   39.129  574.977 41.854  575.955 28.227  -0.9771118     50.48267 
1 1 1 9   -1  6  o 77.151  9.9867  7.3222    1.8165  7.0640    3.3616  7.4287    2.1589  74.726  18.685  77.421  11.933  -2.694443      22.17009 
1 1 1 9   -1  7  o 328.219 20.034  131.750   15.799  0.0000    0.0000  131.750   15.799  ?       ?       328.219 20.034  0.000000       20.03389 
1 1 1 9   -1  8  o 458.947 20.718  257.167   22.897  259.104   29.056  253.994   37.192  459.091 26.326  451.672 34.365  7.419586       43.28990 
1 1 1 9   -1  9  o 378.737 20.671  175.101   18.829  186.686   26.648  163.550   26.610  389.177 28.561  363.564 30.600  25.61292       41.85822 
1 1 1 9   -1  10 o 668.435 29.436  548.059   47.386  550.653   76.059  546.414   60.580  661.447 47.955  663.958 37.951  -2.511536      61.15487 
1 1 1 9   -1  11 o 775.250 55.578  759.848   103.333 759.848   103.333 0.0000    0.0000  775.250 55.578  ?       ?       0.000000       55.57846 
1 1 1 9   -1  12 o 605.978 30.421  449.208   44.364  439.400   62.697  459.042   62.782  595.057 43.953  608.626 43.004  -13.56885      61.49137 
1 1 1 9   -1  13 o 523.344 26.765  333.982   33.704  294.293   47.576  373.968   47.754  487.861 40.766  551.673 36.053  -63.81262      54.42105 
1 1 1 9   -1  14 f 630.441 45.342  492.371   68.551  0.0000    0.0000  492.371   68.551  ?       ?       630.441 45.342  0.000000       45.34197 
1 1 1 9   -1  15 o 517.582 26.595  326.779   33.121  314.398   46.743  339.263   46.939  504.733 38.654  524.807 37.290  -20.07352      53.70879 
1 1 1 9   -1  16 o 261.363 16.618  83.075    10.431  81.440    14.536  84.811    14.978  257.787 23.619  263.074 23.841  -5.286652      33.55962 
1 1 1 9   -1  17 o 556.130 40.588  383.869   54.120  383.869   54.120  0.0000    0.0000  556.130 40.588  ?       ?       0.000000       40.58823 
1 1 1 9   -1  18 o 197.857 15.046  47.692    7.1333  39.929    9.6758  56.934    10.558  179.749 22.810  215.518 20.539  -35.76875      30.69436 
1 1 1 9   -1  19 o 528.676 27.343  342.624   34.781  218.945   48.464  473.970   49.944  414.694 49.376  619.774 33.503  -205.0807      59.66946 
1 1 1 9   -1  20 o 400.364 32.930  198.902   31.548  0.0000    0.0000  198.902   31.548  ?       ?       400.364 32.930  0.000000       32.92960 
1 1 1 9   -1  21 o 348.741 20.310  148.746   17.026  96.931    23.045  211.022   25.265  277.272 35.220  414.184 25.388  -136.9124      43.41685 
1 1 1 9   -1  22 o 478.120 25.267  281.893   29.062  183.202   39.709  395.737   42.649  376.535 44.544  563.569 31.471  -187.0341      54.53946 
1 1 1 9   -1  23 o 299.289 30.592  112.778   21.794  112.778   21.794  0.0000    0.0000  299.289 30.592  ?       ?       0.000000       30.59207 
1 1 1 9   -1  24 o 140.576 17.513  24.528    5.8151  17.228    7.1199  39.155    10.078  115.586 26.130  176.326 24.322  -60.74005      35.69792 
1 1 1 9   -1  25 o 37.400  16.069  -0.1591   2.6108  0.5883    2.7998  -5.1414   7.2286  41.424  17.148  53.037  24.428  -11.61331      29.84574 
1 1 1 9   -1  26 o 228.325 31.888  67.958    17.099  0.0000    0.0000  67.958    17.099  ?       ?       228.325 31.888  0.000000       31.88783 
1 1 1 9   -1  27 o 40.539  16.819  0.5558    2.7019  -1.5306   2.9515  11.347    6.7125  35.602  16.091  93.408  27.747  -57.80611      32.07533 
1 1 1 9   -1  28 o 128.763 17.524  20.894    5.3063  14.447    6.1400  39.916    10.547  104.681 24.697  175.329 25.677  -70.64797      35.62656 
1 1 1 9   -1  29 o 42.405  16.239  1.5645    2.3241  1.5645    2.3241  0.0000    0.0000  42.405  16.239  ?       ?       0.000000       16.23900 
1 1 1 9   -1  30 o 105.241 17.819  14.212    4.3660  9.0497    4.9290  33.018    9.4077  82.682  23.556  157.799 25.568  -75.11723      34.76510 
1 1 1 9   -1  31 o 58.079  21.480  3.5959    3.9889  2.4129    4.5124  7.8258    8.5322  55.771  22.249  82.358  31.216  -26.58752      38.33364 
1 1 1 9   0   0  o 36.363  15.466  0.0000    2.3747  0.0000    0.0000  0.0000    2.3747  ?       ?       36.363  15.466  0.000000       15.46582 
1 1 1 9   0   1  o 144.884 7.6203  25.444    2.6561  27.157    4.1471  24.252    3.4586  149.309 11.596  141.202 10.215  8.107147       15.45296 
1 1 1 9   0   2  o 607.889 23.786  452.716   34.840  442.749   61.708  457.380   42.212  591.079 43.549  608.946 28.794  -17.86719      52.20717 
1 1 1 9   0   3  o 314.517 19.027  120.878   14.380  120.878   14.380  0.0000    0.0000  314.517 19.027  ?       ?       0.000000       19.02663 
1 1 1 9   0   4  o 68.060  11.565  5.7648    1.8323  6.3379    2.2797  4.7187    3.0800  71.099  13.779  62.109  18.874  8.989437       23.36856 
1 1 1 9   0   5  o 500.516 20.121  305.963   24.264  300.626   29.211  317.838   43.573  494.727 24.534  503.781 36.064  -9.054840      43.61822 
1 1 1 9   0   6  o 28.394  12.496  -0.4762   1.6605  0.0000    0.0000  -0.4762   1.6605  ?       ?       28.394  12.496  0.000000       12.49627 
1 1 1 9   0   7  o 204.556 12.219  50.865    6.0066  50.316    13.066  51.012    6.7637  200.576 27.723  204.660 13.769  -4.083908      30.95429 
1 1 1 9   0   8  o 307.448 14.785  114.891   10.942  116.817   18.153  113.791   13.714  308.175 24.604  305.343 18.693  2.831818       30.89912 
1 1 1 9   0   9  o 662.834 33.191  542.405   52.945  543.836   74.854  540.972   74.898  656.122 47.578  654.283 47.745  1.838745       67.40370 
1 1 1 9   0   10 o 363.379 21.844  161.134   19.075  161.134   19.075  0.0000    0.0000  363.379 21.844  ?       ?       0.000000       21.84435 
1 1 1 9   0   11 o 243.702 15.643  72.212    9.1552  71.565    12.874  72.874    13.022  241.699 22.315  243.911 22.362  -2.212234      31.59163 
1 1 1 9   0   12 o 276.258 16.732  92.752    11.107  87.413    15.642  98.182    15.774  267.093 24.531  283.395 23.260  -16.30185      33.80530 
1 1 1 9   0   13 o 411.254 45.337  210.895   44.267  0.0000    0.0000  210.895   44.267  ?       ?       411.254 45.337  0.000000       45.33665 
1 1 1 9   0   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   0   21 o 426.977 33.280  227.685   34.035  245.494   47.391  208.715   48.912  437.277 45.558  399.331 51.966  37.94562       69.10846 
1 1 1 9   0   22 o 805.878 53.970  860.265   104.398 668.246   127.581 1249.42   181.624 676.149 79.685  919.607 82.689  -243.4589      114.8351 
1 1 1 9   0   23 o 386.509 38.280  192.082   35.252  192.082   35.252  0.0000    0.0000  386.509 38.280  ?       ?       0.000000       38.28040 
1 1 1 9   0   24 o 74.303  21.305  6.9721    4.0194  1.8360    4.5864  23.976    8.3451  55.487  22.330  136.605 26.257  -81.11874      34.46834 
1 1 1 9   0   25 o 249.275 31.882  80.438    18.748  0.0000    0.0000  80.438    18.748  ?       ?       249.275 31.882  0.000000       31.88191 
1 1 1 9   0   26 o 158.341 17.797  31.270    6.6856  24.289    7.6962  52.736    13.497  137.417 24.075  201.940 28.473  -64.52351      37.28730 
1 1 1 9   0   27 o 169.658 16.540  35.813    6.6886  23.602    7.7824  70.325    13.083  134.707 24.845  235.321 23.336  -100.6140      34.08626 
1 1 1 9   0   28 o 156.922 22.422  31.664    8.2533  31.664    8.2533  0.0000    0.0000  156.922 22.422  ?       ?       0.000000       22.42191 
1 1 1 9   0   29 o 143.398 16.510  25.879    5.6116  18.974    6.4021  48.775    11.658  120.205 22.896  192.730 25.694  -72.52514      34.41529 
1 1 1 9   0   30 o 22.375  10.798  -2.7116   1.7526  -3.3445   1.8308  4.2233    6.0606  21.802  10.639  66.956  26.067  -45.15377      28.15443 
1 1 1 9   0   31 o 164.811 31.569  38.221    12.104  0.0000    0.0000  38.221    12.104  ?       ?       164.811 31.569  0.000000       31.56860 
1 1 1 9   1   0  o 114.245 8.3038  15.864    2.2747  14.038    3.1070  17.972    3.3392  106.959 12.253  121.285 11.543  -14.32539      16.83396 
1 1 1 9   1   1  o 301.679 15.059  110.724   10.933  121.465   17.883  104.313   13.816  314.248 23.747  291.968 19.716  22.28012       30.86477 
1 1 1 9   1   2  o 412.286 19.972  207.628   19.820  207.628   19.820  0.0000    0.0000  412.286 19.972  ?       ?       0.000000       19.97215 
1 1 1 9   1   3  o 409.656 16.409  204.231   16.196  192.880   22.827  215.738   22.982  396.260 23.973  419.505 22.777  -23.24463      33.06846 
1 1 1 9   1   4  o 506.107 20.037  312.776   24.435  308.978   43.573  314.519   29.512  496.456 36.612  506.188 24.219  -9.731842      43.89766 
1 1 1 9   1   5  o 236.232 10.826  67.702    6.1576  70.429    11.700  66.657    7.2417  239.457 20.433  234.157 12.860  5.299881       24.14293 
1 1 1 9   1   6  o 345.994 27.070  147.895   22.432  0.0000    0.0000  147.895   22.432  ?       ?       345.994 27.070  0.000000       27.06999 
1 1 1 9   1   7  o 213.016 13.905  55.242    7.1119  57.797    10.082  52.713    10.033  217.049 19.447  207.044 20.335  10.00534       28.13677 
1 1 1 9   1   8  o 652.571 32.370  525.978   50.839  534.758   71.843  517.171   71.953  650.573 46.038  639.169 46.956  11.40442       65.76031 
1 1 1 9   1   9  o 611.939 43.827  468.811   64.320  468.811   64.320  0.0000    0.0000  611.939 43.827  ?       ?       0.000000       43.82742 
1 1 1 9   1   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   1   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   1   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   1   13 f 666.215 33.092  543.162   53.059  529.482   75.002  556.867   75.072  652.908 47.916  670.129 46.695  -17.22052      66.90516 
1 1 1 9   1   14 o 510.535 26.002  317.804   31.943  316.358   45.099  319.260   45.249  506.760 37.120  509.105 37.069  -2.344971      52.45941 
1 1 1 9   1   15 o 311.829 20.792  118.524   15.563  118.986   19.054  117.597   26.974  311.676 25.547  307.391 37.097  4.285187       45.04258 
1 1 1 9   1   16 o 739.749 53.210  689.844   94.394  689.844   94.394  0.0000    0.0000  739.749 53.210  ?       ?       0.000000       53.20951 
1 1 1 9   1   17 o 273.609 16.841  91.100    11.070  88.978    15.309  93.427    16.027  269.306 23.791  275.911 24.309  -6.605103      34.01411 
1 1 1 9   1   18 o 539.214 41.683  363.371   53.842  0.0000    0.0000  363.371   53.842  ?       ?       539.214 41.683  0.000000       41.68339 
1 1 1 9   1   19 o 339.062 29.803  142.220   24.148  0.0000    0.0000  142.220   24.148  ?       ?       339.062 29.803  0.000000       29.80330 
1 1 1 9   1   20 o 332.494 19.586  135.106   15.653  135.734   21.223  134.356   23.179  331.531 26.743  329.038 29.491  2.493378       39.81039 
1 1 1 9   1   21 o 635.594 40.499  512.632   61.822  542.609   104.675 496.574   76.611  624.411 70.678  615.960 52.003  8.451599       87.74843 
1 1 1 9   1   22 o 160.366 21.590  32.089    8.1467  32.089    8.1467  0.0000    0.0000  160.366 21.590  ?       ?       0.000000       21.59014 
1 1 1 9   1   23 o 307.794 25.757  118.337   18.965  104.508   21.084  176.928   43.399  286.997 30.917  360.799 51.265  -73.80133      59.86608 
1 1 1 9   1   24 o 117.643 31.257  18.179    9.0277  0.0000    0.0000  18.179    9.0277  ?       ?       117.643 31.257  0.000000       31.25726 
1 1 1 9   1   25 o 37.706  16.674  -0.9007   2.9898  -0.9007   2.9898  0.0000    0.0000  37.706  16.674  ?       ?       0.000000       16.67393 
1 1 1 9   1   26 o 44.564  17.760  1.3065    2.8721  1.3065    2.8721  0.0000    0.0000  44.564  17.760  ?       ?       0.000000       17.75983 
1 1 1 9   1   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   1   28 o 310.513 31.871  129.417   23.554  130.185   26.585  126.614   50.794  306.678 36.630  245.386 77.014  61.29173       85.28117 
1 1 1 9   1   29 o 36.279  15.041  0.4786    2.1585  1.5174    2.2907  -7.7452   6.4454  41.917  16.104  44.760  21.364  -2.842350      26.75369 
1 1 1 9   1   30 o 102.728 32.931  14.811    9.2450  0.0000    0.0000  14.811    9.2450  ?       ?       102.728 32.931  0.000000       32.93144 
1 1 1 9   1   31 o 54.443  23.742  -0.2190   5.8730  0.0000    0.0000  -0.2190   5.8730  ?       ?       54.443  23.742  0.000000       23.74239 
1 1 1 9   2   0  o 232.273 9.7709  65.390    5.4669  67.428    7.0426  62.299    8.6721  235.581 12.427  225.926 16.003  9.655853       20.26104 
1 1 1 9   2   1  o 511.229 21.797  319.687   26.841  326.683   29.688  288.370   62.813  516.124 23.890  468.210 56.724  47.91409       61.54947 
1 1 1 9   2   2  o 346.609 20.138  146.945   16.779  146.945   16.779  0.0000    0.0000  346.609 20.138  ?       ?       0.000000       20.13797 
1 1 1 9   2   3  o 316.916 13.311  121.988   10.162  120.766   14.293  123.237   14.451  314.337 18.922  317.545 18.936  -3.208618      26.76945 
1 1 1 9   2   4  o 226.697 11.460  62.399    6.2518  61.457    10.378  62.936    7.8324  223.758 19.404  227.299 14.346  -3.541138      24.13119 
1 1 1 9   2   5  o 206.765 13.847  52.077    6.8722  0.0000    0.0000  52.077    6.8722  ?       ?       206.765 13.847  0.000000       13.84683 
1 1 1 9   2   6  o 148.492 9.8588  26.794    3.5143  26.408    4.3067  27.562    6.0797  147.150 12.233  149.637 17.138  -2.486984      21.05631 
1 1 1 9   2   7  o 207.885 13.520  52.584    6.7487  51.882    9.4793  53.306    9.6104  205.635 19.320  208.463 19.315  -2.827362      27.31947 
1 1 1 9   2   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   2   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   2   10 o 508.677 25.844  315.806   31.634  307.252   44.638  324.436   44.837  498.759 37.342  512.857 36.450  -14.09882      52.18292 
1 1 1 9   2   11 o 930.248 67.116  1102.11   149.717 0.0000    0.0000  1102.11   149.717 ?       ?       930.248 67.116  0.000000       67.11550 
1 1 1 9   2   12 o 431.452 22.503  226.505   23.359  224.751   32.972  228.272   33.097  428.012 32.144  431.399 32.006  -3.387115      45.36081 
1 1 1 9   2   13 o 290.841 16.945  102.768   11.847  105.212   16.686  100.284   16.822  293.395 23.760  286.269 24.578  7.125916       34.18513 
1 1 1 9   2   14 o 422.815 22.148  217.641   22.529  219.521   31.802  215.747   31.921  422.858 31.375  419.096 31.786  3.762482       44.66269 
1 1 1 9   2   15 o 479.949 35.187  284.094   40.489  284.094   40.489  0.0000    0.0000  479.949 35.187  ?       ?       0.000000       35.18739 
1 1 1 9   2   16 o 511.614 26.039  319.926   32.057  316.238   45.187  323.662   45.485  505.380 37.298  511.376 37.094  -5.996429      52.60367 
1 1 1 9   2   17 o 511.393 26.824  320.234   33.001  326.013   46.286  314.258   47.066  512.509 37.671  502.608 39.095  9.901398       54.29133 
1 1 1 9   2   18 o 471.283 35.999  275.978   40.650  0.0000    0.0000  275.978   40.650  ?       ?       471.283 35.999  0.000000       35.99937 
1 1 1 9   2   19 o 388.219 21.592  184.303   20.158  176.561   27.519  193.265   29.610  377.550 30.449  394.827 31.320  -17.27621      43.68154 
1 1 1 9   2   20 o 432.918 24.011  230.338   24.997  238.888   33.995  220.272   36.883  437.759 32.396  418.299 36.900  19.45914       49.10319 
1 1 1 9   2   21 o 763.674 96.863  919.496   174.573 919.496   174.573 0.0000    0.0000  763.674 96.863  ?       ?       0.000000       96.86282 
1 1 1 9   2   22 o 405.562 23.707  203.523   23.110  212.286   30.553  191.805   35.331  410.702 31.044  386.135 38.408  24.56732       49.38565 
1 1 1 9   2   23 f 663.442 32.440  559.005   51.802  511.982   69.804  616.647   77.285  618.209 47.124  678.144 47.506  -59.93445      66.91455 
1 1 1 9   2   24 f 294.038 31.628  111.408   22.099  0.0000    0.0000  111.408   22.099  ?       ?       294.038 31.628  0.000000       31.62775 
1 1 1 9   2   25 o 98.601  21.650  12.546    5.0122  4.0582    6.6289  23.876    7.6587  69.676  27.223  136.189 24.179  -66.51237      36.41013 
1 1 1 9   2   26 o 123.318 17.260  19.125    4.9981  18.188    5.1359  35.904    21.730  119.904 18.323  155.574 50.542  -35.67056      53.76042 
1 1 1 9   2   27 o 79.790  19.329  8.2594    3.6837  8.2594    3.6837  0.0000    0.0000  79.790  19.329  ?       ?       0.000000       19.32933 
1 1 1 9   2   28 o 87.699  14.920  9.7572    3.0459  8.2834    3.3244  17.461    7.6010  79.992  17.685  113.367 27.951  -33.37492      33.07609 
1 1 1 9   2   29 o 36.873  17.578  -5.2987   4.3353  0.0000    0.0000  -5.2987   4.3353  ?       ?       36.873  17.578  0.000000       17.57768 
1 1 1 9   2   30 o 157.860 27.054  33.832    9.9397  0.0000    0.0000  33.832    9.9397  ?       ?       157.860 27.054  0.000000       27.05382 
1 1 1 9   3   0  o 553.391 24.479  375.845   32.623  368.712   41.488  387.399   52.804  545.106 31.662  554.545 39.704  -9.439026      50.78283 
1 1 1 9   3   1  o 411.741 21.811  207.631   21.604  207.631   21.604  0.0000    0.0000  411.741 21.811  ?       ?       0.000000       21.81122 
1 1 1 9   3   2  o 137.581 8.3692  22.974    2.7667  26.126    3.7441  19.182    4.1064  146.521 10.657  125.005 13.838  21.51666       17.46634 
1 1 1 9   3   3  o 337.144 17.141  138.579   13.906  140.106   20.169  137.195   19.199  337.155 24.955  333.880 23.978  3.275604       34.60798 
1 1 1 9   3   4  o 294.235 24.033  106.658   16.923  0.0000    0.0000  106.658   16.923  ?       ?       294.235 24.033  0.000000       24.03309 
1 1 1 9   3   5  o 417.507 16.580  212.105   16.679  215.061   19.959  205.261   30.368  419.714 19.752  406.623 31.172  13.09134       36.90315 
1 1 1 9   3   6  o 750.200 37.048  700.757   66.892  696.844   94.395  704.704   94.805  736.115 53.480  740.339 53.401  -4.223267      75.57632 
1 1 1 9   3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   3   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   3   9  o 127.524 11.637  19.829    3.5434  20.027    4.8704  19.607    5.1648  127.572 16.177  126.008 17.445  1.563545       23.79100 
1 1 1 9   3   10 o 717.003 50.785  642.078   87.341  0.0000    0.0000  642.078   87.341  ?       ?       717.003 50.785  0.000000       50.78519 
1 1 1 9   3   11 o 62.761  22.152  4.1621    4.1806  0.0000    0.0000  4.1621    4.1806  ?       ?       62.761  22.152  0.000000       22.15162 
1 1 1 9   3   12 o 542.168 27.307  358.508   35.627  362.632   50.254  354.342   50.516  542.528 38.621  536.066 39.306  6.461426       55.10464 
1 1 1 9   3   13 o 207.191 13.772  52.160    6.8499  49.952    9.5672  54.481    9.8119  202.006 19.874  211.103 19.471  -9.097092      27.82307 
1 1 1 9   3   14 o 365.441 28.113  163.769   24.613  163.769   24.613  0.0000    0.0000  365.441 28.113  ?       ?       0.000000       28.11342 
1 1 1 9   3   15 o 466.797 24.354  265.962   27.352  264.286   38.560  267.659   38.803  462.691 34.774  465.652 34.768  -2.961243      49.17303 
1 1 1 9   3   16 o 419.267 22.115  214.399   22.306  226.544   31.319  201.896   31.778  429.079 30.431  404.302 32.839  24.77722       44.77120 
1 1 1 9   3   17 o 307.066 24.915  115.785   18.312  0.0000    0.0000  115.785   18.312  ?       ?       307.066 24.915  0.000000       24.91502 
1 1 1 9   3   18 o 326.417 18.284  129.878   14.351  131.276   19.501  128.227   21.197  326.831 24.901  322.364 27.498  4.467072       37.09748 
1 1 1 9   3   19 o 480.492 25.673  283.902   29.673  295.960   40.543  269.993   43.545  486.974 34.713  462.862 39.341  24.11227       52.46574 
1 1 1 9   3   20 o 351.838 39.276  157.937   32.794  157.937   32.794  0.0000    0.0000  351.838 39.276  ?       ?       0.000000       39.27648 
1 1 1 9   3   21 o 140.302 17.186  24.360    5.6997  23.231    8.2869  25.374    7.8520  134.864 26.397  141.742 23.788  -6.877304      35.53373 
1 1 1 9   3   22 o 228.248 21.588  64.695    11.755  59.614    16.429  70.024    16.826  215.217 32.643  234.460 30.443  -19.24271      44.63528 
1 1 1 9   3   23 o 168.334 29.383  36.667    11.507  0.0000    0.0000  36.667    11.507  ?       ?       168.334 29.383  0.000000       29.38296 
1 1 1 9   3   24 o 112.432 25.952  16.492    6.9015  16.492    6.9015  0.0000    0.0000  112.432 25.952  ?       ?       0.000000       25.95180 
1 1 1 9   3   25 o 79.757  22.631  8.1854    4.5589  8.7891    4.8445  3.5132    13.477  82.518  23.300  88.084  37.124  -5.566040      43.83036 
1 1 1 9   3   26 o 92.471  25.116  11.253    5.7509  11.253    5.7509  0.0000    0.0000  92.471  25.116  ?       ?       0.000000       25.11580 
1 1 1 9   3   27 o 167.796 19.382  35.714    7.7075  37.952    8.9435  29.255    15.195  171.852 22.065  140.971 41.715  30.88136       47.19070 
1 1 1 9   3   28 o 101.344 31.380  14.076    8.4635  0.0000    0.0000  14.076    8.4635  ?       ?       101.344 31.380  0.000000       31.37992 
1 1 1 9   3   29 o 223.738 39.501  74.163    20.557  0.0000    0.0000  74.163    20.557  ?       ?       223.738 39.501  0.000000       39.50095 
1 1 1 9   3   30 o 96.044  27.877  12.744    6.8428  0.0000    0.0000  12.744    6.8428  ?       ?       96.044  27.877  0.000000       27.87737 
1 1 1 9   4   0  o 518.347 29.239  332.390   36.442  332.390   36.442  0.0000    0.0000  518.347 29.239  ?       ?       0.000000       29.23886 
1 1 1 9   4   1  o 489.107 18.435  291.705   21.729  292.779   30.392  290.581   31.078  487.634 25.909  485.533 26.615  2.101288       37.14314 
1 1 1 9   4   2  o 366.641 19.392  164.248   17.104  158.125   23.639  170.975   24.779  357.515 27.602  371.770 27.809  -14.25461      39.18137 
1 1 1 9   4   3  o 386.809 29.134  185.326   27.007  0.0000    0.0000  185.326   27.007  ?       ?       386.809 29.134  0.000000       29.13373 
1 1 1 9   4   4  o 188.372 12.912  43.200    5.8365  44.624    7.8557  41.446    8.7200  190.844 17.236  183.378 20.021  7.466385       26.41826 
1 1 1 9   4   5  o 476.148 20.597  276.649   23.621  283.211   37.628  272.381   30.345  477.875 32.814  470.702 26.814  7.173157       42.37587 
1 1 1 9   4   6  o 724.573 42.424  657.377   73.887  704.258   130.002 635.006   89.802  722.960 75.599  704.957 53.156  18.00275       92.41619 
1 1 1 9   4   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   8  o 453.227 23.174  250.428   25.273  253.956   35.240  246.692   36.263  454.318 32.341  447.343 33.828  6.974731       46.80026 
1 1 1 9   4   9  o 605.299 29.609  447.925   43.137  447.401   60.502  448.468   61.520  601.156 41.950  601.632 42.631  -0.4758911     59.81012 
1 1 1 9   4   10 o 393.942 30.030  190.213   28.345  0.0000    0.0000  190.213   28.345  ?       ?       393.942 30.030  0.000000       30.02977 
1 1 1 9   4   11 o 487.289 28.224  289.965   33.061  281.047   55.636  294.833   41.107  474.159 49.321  489.881 34.987  -15.72147      60.47065 
1 1 1 9   4   12 o 506.500 25.580  312.719   31.178  304.916   43.661  320.838   44.538  497.596 36.600  510.548 36.372  -12.95251      51.59912 
1 1 1 9   4   13 o 276.261 34.723  94.901    22.648  94.901    22.648  0.0000    0.0000  276.261 34.723  ?       ?       0.000000       34.72262 
1 1 1 9   4   14 o 285.712 19.588  99.521    13.430  105.995   23.482  96.375    16.372  292.134 33.924  280.360 24.432  11.77335       41.80611 
1 1 1 9   4   15 o 247.875 18.131  74.931    10.775  81.197    18.843  71.887    13.134  255.667 31.172  242.042 22.743  13.62526       38.58641 
1 1 1 9   4   16 o 232.734 21.737  66.464    12.072  0.0000    0.0000  66.464    12.072  ?       ?       232.734 21.737  0.000000       21.73728 
1 1 1 9   4   17 o 479.750 35.472  285.948   40.794  330.006   57.582  241.555   57.801  510.152 47.291  431.163 56.917  78.98877       73.99989 
1 1 1 9   4   18 o 334.890 38.445  141.517   30.520  0.0000    0.0000  141.517   30.520  ?       ?       334.890 38.445  0.000000       38.44452 
1 1 1 9   4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   4   29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   0  f 271.348 11.681  89.350    7.6343  87.782    10.580  91.052    11.027  268.264 16.415  273.166 16.801  -4.902069      23.48896 
1 1 1 9   5   1  o 186.552 10.297  42.247    4.6194  40.927    5.9292  44.285    7.3687  183.230 13.498  190.247 16.197  -7.016251      21.08444 
1 1 1 9   5   2  o 233.346 15.143  66.364    8.4846  0.0000    0.0000  66.364    8.4846  ?       ?       233.346 15.143  0.000000       15.14258 
1 1 1 9   5   3  o 653.509 29.535  526.778   46.478  583.395   73.692  489.381   59.892  678.243 45.264  624.334 39.944  53.90979       60.36827 
1 1 1 9   5   4  o 398.137 17.868  192.998   17.131  189.565   26.949  195.326   22.192  391.940 28.679  399.392 23.114  -7.452942      36.83344 
1 1 1 9   5   5  o 261.875 15.359  83.427    9.6676  86.236    12.882  79.805    14.628  265.518 20.249  254.655 24.079  10.86359       31.46134 
1 1 1 9   5   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   7  o 801.563 84.765  858.762   161.551 858.762   161.551 0.0000    0.0000  801.563 84.765  ?       ?       0.000000       84.76462 
1 1 1 9   5   8  o 915.087 42.562  1034.89   93.772  984.326   131.594 1087.05   133.657 880.828 62.284  927.420 60.017  -46.59210      86.49445 
1 1 1 9   5   9  o 159.152 19.691  31.166    7.4048  0.0000    0.0000  31.166    7.4048  ?       ?       159.152 19.691  0.000000       19.69132 
1 1 1 9   5   10 o 173.820 12.554  36.721    5.2327  34.834    6.6610  39.762    8.4566  168.829 16.555  180.057 19.779  -11.22714      25.79300 
1 1 1 9   5   11 o 191.572 13.371  44.603    6.1453  44.927    7.9224  44.113    9.7371  191.835 17.291  189.460 21.678  2.375000       27.72929 
1 1 1 9   5   12 o 399.180 29.564  195.421   28.289  195.421   28.289  0.0000    0.0000  399.180 29.564  ?       ?       0.000000       29.56412 
1 1 1 9   5   13 o 371.100 20.023  167.624   17.872  166.678   24.155  168.769   26.568  368.739 27.327  370.491 29.958  -1.752686      40.54977 
1 1 1 9   5   14 o 621.330 45.867  483.003   68.317  0.0000    0.0000  483.003   68.317  ?       ?       621.330 45.867  0.000000       45.86650 
1 1 1 9   5   15 o 705.211 82.011  672.234   137.025 0.0000    0.0000  672.234   137.025 ?       ?       705.211 82.011  0.000000       82.01067 
1 1 1 9   5   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   5   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   0  o 585.156 25.448  420.527   35.865  430.497   56.657  413.861   46.329  584.577 40.394  576.942 33.404  7.635010       52.41647 
1 1 1 9   6   1  o 441.258 26.358  239.616   27.951  0.0000    0.0000  239.616   27.951  ?       ?       441.258 26.358  0.000000       26.35767 
1 1 1 9   6   2  o 274.820 12.726  91.682    8.4209  88.218    14.629  93.399    10.298  267.890 22.837  277.021 15.459  -9.130585      27.57744 
1 1 1 9   6   3  o 462.165 17.475  259.773   19.463  262.636   26.774  256.564   28.342  463.182 24.025  457.300 25.775  5.881653       35.23608 
1 1 1 9   6   4  o 368.738 18.792  165.577   16.674  175.257   25.821  158.653   21.837  377.282 28.560  359.637 25.312  17.64465       38.16272 
1 1 1 9   6   5  o 522.313 37.341  338.036   46.776  338.036   46.776  0.0000    0.0000  522.313 37.341  ?       ?       0.000000       37.34094 
1 1 1 9   6   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   7  o 252.315 19.543  77.654    11.812  72.277    16.135  83.862    17.339  241.975 28.145  260.915 27.961  -18.94040      39.67320 
1 1 1 9   6   8  o 459.722 37.707  260.696   41.483  0.0000    0.0000  260.696   41.483  ?       ?       459.722 37.707  0.000000       37.70746 
1 1 1 9   6   9  o 667.484 33.491  545.450   53.797  545.936   74.202  544.911   78.108  663.467 46.622  661.830 49.237  1.637024       67.80775 
1 1 1 9   6   10 o 682.117 33.620  569.945   55.194  556.208   76.034  585.247   80.250  669.057 47.379  685.797 48.788  -16.73993      68.00743 
1 1 1 9   6   11 o 384.031 28.334  180.695   26.085  180.695   26.085  0.0000    0.0000  384.031 28.334  ?       ?       0.000000       28.33397 
1 1 1 9   6   12 o 566.642 29.423  393.113   40.113  387.615   54.395  399.669   59.392  559.136 40.572  566.602 43.757  -7.466309      59.67186 
1 1 1 9   6   13 o 527.160 33.005  342.104   41.795  326.448   68.544  351.370   52.732  505.254 57.197  531.349 41.434  -26.09467      70.62788 
1 1 1 9   6   14 o 240.914 54.006  75.985    30.633  0.0000    0.0000  75.985    30.633  ?       ?       240.914 54.006  0.000000       54.00575 
1 1 1 9   6   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   6   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   0  o 458.728 36.538  262.740   40.131  0.0000    0.0000  262.740   40.131  ?       ?       458.728 36.538  0.000000       36.53782 
1 1 1 9   7   1  o 476.224 24.250  277.692   27.789  284.033   52.932  275.279   32.650  472.661 47.008  472.797 28.740  -0.1361389     55.09776 
1 1 1 9   7   2  o 301.758 14.078  110.556   10.228  120.784   17.814  105.526   12.492  313.841 23.685  294.304 17.663  19.53674       29.54605 
1 1 1 9   7   3  o 774.595 33.881  739.300   63.207  749.185   80.054  722.938   102.997 775.022 42.952  752.070 57.154  22.95148       71.49506 
1 1 1 9   7   4  o 179.183 17.158  39.275    7.3319  39.275    7.3319  0.0000    0.0000  179.183 17.158  ?       ?       0.000000       17.15818 
1 1 1 9   7   5  o 191.557 13.991  44.641    6.4255  49.019    8.9000  39.875    9.2865  200.213 18.626  179.905 21.827  20.30797       28.69416 
1 1 1 9   7   6  o 406.578 35.664  203.972   34.653  214.019   44.086  187.730   56.055  414.015 44.821  381.275 63.102  32.74002       77.39985 
1 1 1 9   7   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   8  o 187.058 14.082  42.564    6.3127  42.191    7.7066  43.325    11.005  185.856 17.377  187.220 24.970  -1.363205      30.42149 
1 1 1 9   7   9  o 689.382 34.670  582.696   57.518  576.253   78.874  590.015   84.059  680.632 48.314  687.600 51.000  -6.967957      70.25127 
1 1 1 9   7   10 o 524.296 38.085  339.311   47.879  339.311   47.879  0.0000    0.0000  524.296 38.085  ?       ?       0.000000       38.08528 
1 1 1 9   7   11 o 460.873 33.344  261.514   36.850  261.514   36.850  0.0000    0.0000  460.873 33.344  ?       ?       0.000000       33.34434 
1 1 1 9   7   12 o 590.206 30.932  427.505   43.921  425.267   59.740  430.137   64.796  584.384 42.637  586.210 46.156  -1.826233      62.83513 
1 1 1 9   7   13 o 518.795 44.167  337.187   54.793  0.0000    0.0000  337.187   54.793  ?       ?       518.795 44.167  0.000000       44.16670 
1 1 1 9   7   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   7   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   0  o 215.251 21.524  56.939    11.035  0.0000    0.0000  56.939    11.035  ?       ?       215.251 21.524  0.000000       21.52364 
1 1 1 9   8   1  o 92.475  12.527  10.537    2.7249  12.227    3.9676  9.0279    3.7490  98.994  17.227  84.588  18.841  14.40622       25.52930 
1 1 1 9   8   2  f 268.916 18.192  88.123    11.742  79.682    15.842  98.412    17.491  254.319 26.175  282.960 25.890  -28.64166      36.81580 
1 1 1 9   8   3  o 399.025 22.831  194.173   21.902  194.173   21.902  0.0000    0.0000  399.025 22.831  ?       ?       0.000000       22.83078 
1 1 1 9   8   4  o 312.011 17.365  118.308   13.029  117.518   19.058  119.002   17.852  309.725 25.720  311.999 23.881  -2.274384      35.09721 
1 1 1 9   8   5  o 845.078 37.007  876.917   75.319  860.809   95.353  903.643   122.821 832.662 47.632  846.092 60.528  -13.42975      77.02216 
1 1 1 9   8   6  o 652.477 48.415  529.401   75.722  0.0000    0.0000  529.401   75.722  ?       ?       652.477 48.415  0.000000       48.41502 
1 1 1 9   8   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   8  o 846.424 42.151  884.135   85.863  862.908   118.966 907.216   124.050 827.010 59.992  847.432 61.042  -20.42120      85.58755 
1 1 1 9   8   9  o 885.712 50.891  979.946   108.364 950.324   129.124 1050.50   199.275 865.031 62.246  881.804 95.108  -16.77301      113.6664 
1 1 1 9   8   10 o 536.170 38.529  355.698   49.541  355.698   49.541  0.0000    0.0000  536.170 38.529  ?       ?       0.000000       38.52907 
1 1 1 9   8   11 o 549.157 28.838  369.462   38.100  367.663   52.070  371.535   55.896  544.189 39.911  545.959 42.748  -1.770264      58.48269 
1 1 1 9   8   12 o 690.312 35.241  588.070   58.538  592.817   81.217  582.937   84.448  685.987 49.370  678.724 51.931  7.263000       71.65381 
1 1 1 9   8   13 f 368.199 30.525  167.424   26.891  0.0000    0.0000  167.424   26.891  ?       ?       368.199 30.525  0.000000       30.52531 
1 1 1 9   8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   0  o 662.340 27.655  536.336   44.124  530.403   61.035  542.832   63.862  654.682 38.790  661.752 40.162  -7.070129      55.83619 
1 1 1 9   9   1  o 645.571 28.298  509.441   43.996  532.167   77.677  498.706   53.386  651.502 49.761  636.666 34.865  14.83630       60.76010 
1 1 1 9   9   2  o 215.087 22.693  56.812    11.606  56.812    11.606  0.0000    0.0000  215.087 22.693  ?       ?       0.000000       22.69257 
1 1 1 9   9   3  o 1121.71 48.850  1563.29   131.972 1608.91   209.540 1533.30   169.904 1113.50 78.448  1099.55 64.285  13.95398       101.4231 
1 1 1 9   9   4  o 521.865 27.769  332.413   34.861  336.957   48.109  327.389   50.585  522.837 38.381  514.552 41.061  8.284607       56.20576 
1 1 1 9   9   5  o 652.347 39.537  523.992   61.975  0.0000    0.0000  523.992   61.975  ?       ?       652.347 39.537  0.000000       39.53666 
1 1 1 9   9   6  o 149.430 13.313  27.219    4.7526  26.748    6.6981  27.696    6.7445  147.322 19.296  149.989 19.055  -2.667252      27.11855 
1 1 1 9   9   7  o 599.295 46.821  446.995   67.205  437.651   89.954  458.799   101.105 585.086 64.766  595.541 71.765  -10.45496      96.66911 
1 1 1 9   9   8  o 457.544 32.928  257.413   36.130  248.108   51.748  266.263   50.467  444.249 49.065  461.496 45.904  -17.24741      67.19035 
1 1 1 9   9   9  o 612.763 44.065  467.569   64.752  467.569   64.752  0.0000    0.0000  612.763 44.065  ?       ?       0.000000       44.06473 
1 1 1 9   9   10 o 158.523 12.944  30.611    4.9109  28.494    6.7278  33.026    7.1848  152.116 18.714  163.970 18.471  -11.85426      26.29399 
1 1 1 9   9   11 o 223.666 18.164  61.102    9.7240  61.737    10.821  58.436    22.165  224.530 20.177  212.938 44.550  11.59177       48.90604 
1 1 1 9   9   12 o 591.382 45.520  439.993   64.490  0.0000    0.0000  439.993   64.490  ?       ?       591.382 45.520  0.000000       45.51966 
1 1 1 9   9   13 o 510.013 26.191  319.116   32.141  293.467   44.925  346.012   46.004  484.411 38.737  527.279 36.361  -42.86816      53.12888 
1 1 1 9   9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  0  o 405.754 19.272  200.071   18.825  202.425   25.051  197.018   28.532  407.106 25.618  400.803 29.697  6.302795       39.22017 
1 1 1 9   10  1  o 446.720 37.084  246.275   39.634  246.275   39.634  0.0000    0.0000  446.720 37.084  ?       ?       0.000000       37.08397 
1 1 1 9   10  2  o 1514.16 64.658  2898.31   235.815 2873.47   375.022 2914.56   303.274 1451.01 107.826 1495.03 84.367  -44.02356      136.9094 
1 1 1 9   10  3  o 219.670 15.515  58.688    8.1754  56.153    10.968  61.857    12.265  214.092 21.510  224.594 22.941  -10.50175      31.44794 
1 1 1 9   10  4  o 821.305 61.929  851.848   121.889 0.0000    0.0000  851.848   121.889 ?       ?       821.305 61.929  0.000000       61.92862 
1 1 1 9   10  5  o 879.408 44.036  955.984   93.195  1003.66   185.203 939.816   107.844 870.447 89.400  868.092 51.692  2.355286       103.2683 
1 1 1 9   10  6  o 696.239 35.457  595.441   59.403  613.509   83.509  576.935   84.516  701.006 49.665  678.622 51.981  22.38452       71.89380 
1 1 1 9   10  7  o 739.364 36.396  672.826   64.767  671.991   91.157  673.677   92.039  731.695 51.941  732.369 52.401  -0.6738281     73.78165 
1 1 1 9   10  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  9  o 200.632 14.556  49.000    7.0027  40.091    10.028  57.481    9.7835  179.978 23.650  216.825 18.878  -36.84665      30.26035 
1 1 1 9   10  10 o 353.452 19.866  152.248   16.884  144.538   23.721  160.164   24.037  342.516 28.957  360.950 27.798  -18.43405      40.14016 
1 1 1 9   10  11 o 394.499 31.943  192.501   30.163  0.0000    0.0000  192.501   30.163  ?       ?       394.499 31.943  0.000000       31.94333 
1 1 1 9   10  12 f 187.912 13.731  43.014    6.1861  33.790    8.7825  52.097    8.7150  164.959 22.650  206.350 17.663  -41.39116      28.72321 
1 1 1 9   10  13 o 388.349 21.444  184.591   20.027  182.716   28.216  186.496   28.430  383.612 30.723  387.615 30.630  -4.003357      43.38320 
1 1 1 9   10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   10  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  0  o 802.967 48.209  800.537   93.026  800.537   93.026  0.0000    0.0000  802.967 48.209  ?       ?       0.000000       48.20934 
1 1 1 9   11  1  o 793.901 38.896  774.856   74.325  793.650   86.475  721.718   145.407 801.105 44.891  743.227 82.421  57.87811       93.85320 
1 1 1 9   11  2  o 348.302 18.818  147.423   15.765  132.125   24.322  158.508   20.704  327.709 31.114  360.481 23.925  -32.77139      39.24905 
1 1 1 9   11  3  o 780.268 36.656  747.457   68.858  820.553   97.115  673.554   97.649  811.968 49.780  732.598 55.626  79.36957       74.64812 
1 1 1 9   11  4  o 842.767 60.404  898.185   122.086 0.0000    0.0000  898.185   122.086 ?       ?       842.767 60.404  0.000000       60.40414 
1 1 1 9   11  5  o 593.560 30.260  431.274   43.219  468.639   61.500  394.817   60.748  615.062 41.663  563.071 45.064  51.99054       61.37183 
1 1 1 9   11  6  o 331.799 19.956  134.089   15.912  143.786   22.953  125.117   22.079  342.192 28.029  318.852 28.998  23.34055       40.33030 
1 1 1 9   11  7  o 504.141 39.000  315.333   47.099  315.333   47.099  0.0000    0.0000  504.141 39.000  ?       ?       0.000000       39.00016 
1 1 1 9   11  8  o 341.495 19.176  142.016   15.746  157.445   22.890  128.156   21.695  358.219 26.659  322.674 28.130  35.54456       38.75584 
1 1 1 9   11  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  10 o 309.113 25.201  117.444   18.643  0.0000    0.0000  117.444   18.643  ?       ?       309.113 25.201  0.000000       25.20062 
1 1 1 9   11  11 o 473.607 29.839  276.835   33.945  280.236   61.615  275.353   40.674  464.066 56.135  469.953 36.126  -5.887390      66.75530 
1 1 1 9   11  12 o 416.474 23.830  212.949   23.861  196.972   34.288  227.950   33.225  396.132 36.255  427.960 32.398  -31.82831      48.62133 
1 1 1 9   11  13 o 254.587 23.224  80.093    14.117  80.093    14.117  0.0000    0.0000  254.587 23.224  ?       ?       0.000000       23.22424 
1 1 1 9   11  14 o 189.686 27.875  45.449    12.385  45.449    12.385  0.0000    0.0000  189.686 27.875  ?       ?       0.000000       27.87543 
1 1 1 9   11  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   11  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  0  o 555.406 43.418  382.243   57.756  382.243   57.756  0.0000    0.0000  555.406 43.418  ?       ?       0.000000       43.41777 
1 1 1 9   12  1  o 1380.16 48.465  2363.34   161.237 2411.91   212.831 2297.91   247.016 1380.48 64.034  1333.73 77.042  46.75208       100.1788 
1 1 1 9   12  2  f 392.567 23.671  187.934   22.330  203.546   32.243  173.546   30.954  406.694 33.126  374.987 34.581  31.70691       47.88673 
1 1 1 9   12  3  f 663.347 37.811  542.376   60.303  0.0000    0.0000  542.376   60.303  ?       ?       663.347 37.811  0.000000       37.81116 
1 1 1 9   12  4  o 505.973 21.786  311.570   26.550  301.806   38.497  320.428   36.665  495.534 32.356  511.327 29.831  -15.79349      44.00894 
1 1 1 9   12  5  o 287.760 18.558  100.860   12.824  103.541   19.250  98.720    17.195  289.984 27.838  283.569 25.385  6.415283       37.67423 
1 1 1 9   12  6  o 752.320 52.093  714.263   94.031  714.263   94.031  0.0000    0.0000  752.320 52.093  ?       ?       0.000000       52.09264 
1 1 1 9   12  7  o 770.451 37.615  734.527   69.755  775.199   100.213 696.299   97.156  781.986 53.402  740.044 54.767  41.94226       76.49327 
1 1 1 9   12  8  o 196.025 15.666  46.877    7.3523  49.791    11.638  44.941    9.4847  200.598 24.542  191.111 20.897  9.487503       32.23337 
1 1 1 9   12  9  o 286.603 23.821  100.906   16.333  0.0000    0.0000  100.906   16.333  ?       ?       286.603 23.821  0.000000       23.82086 
1 1 1 9   12  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  11 o 233.594 15.154  66.527    8.5002  57.859    13.346  72.443    11.026  215.563 26.180  243.151 18.932  -27.58760      32.30821 
1 1 1 9   12  12 o 518.165 37.596  339.414   46.712  339.414   46.712  0.0000    0.0000  518.165 37.596  ?       ?       0.000000       37.59609 
1 1 1 9   12  13 o 274.828 17.602  92.525    11.618  89.582    17.622  94.787    15.451  267.551 27.680  276.671 23.350  -9.120026      36.21323 
1 1 1 9   12  14 o 261.807 16.528  83.981    10.394  78.109    15.534  88.741    13.985  249.668 26.160  267.713 21.828  -18.04504      34.07021 
1 1 1 9   12  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   12  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  0  o 942.877 44.771  1101.94   101.623 1132.86   116.028 1000.09   210.579 952.598 50.633  850.727 104.737 101.8705       116.3335 
1 1 1 9   13  1  o 134.480 14.098  22.125    4.5091  23.136    6.3388  21.089    6.4154  136.708 19.780  130.164 21.140  6.544525       28.95070 
1 1 1 9   13  2  o 89.659  20.796  10.150    4.4140  0.0000    0.0000  10.150    4.4140  ?       ?       89.659  20.796  0.000000       20.79587 
1 1 1 9   13  3  o 552.738 29.355  374.360   39.032  376.559   56.560  372.361   53.933  549.762 42.955  547.383 41.112  2.378662       59.45866 
1 1 1 9   13  4  o 805.398 40.085  803.791   77.698  830.058   111.584 779.068   108.255 807.550 57.612  782.159 57.736  25.39081       81.56329 
1 1 1 9   13  5  f 474.078 40.860  280.362   46.309  280.362   46.309  0.0000    0.0000  474.078 40.860  ?       ?       0.000000       40.85961 
1 1 1 9   13  6  o 668.895 34.589  552.423   55.667  542.273   80.786  561.599   76.813  653.887 51.592  667.654 47.974  -13.76733      70.45048 
1 1 1 9   13  7  o 964.317 47.068  1170.66   109.248 1210.31   156.916 1133.36   152.192 959.304 68.198  927.953 68.415  31.35071       96.59980 
1 1 1 9   13  8  o 348.710 31.095  150.778   25.903  0.0000    0.0000  150.778   25.903  ?       ?       348.710 31.095  0.000000       31.09461 
1 1 1 9   13  9  o 334.569 20.531  136.936   16.504  133.085   25.413  139.746   21.703  326.519 32.676  336.406 26.948  -9.887024      42.35487 
1 1 1 9   13  10 o 314.696 20.255  121.350   15.307  109.638   24.259  129.098   19.731  294.778 34.755  323.257 25.488  -28.47910      43.09933 
1 1 1 9   13  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  12 o 298.746 20.351  109.829   14.590  116.378   20.162  102.630   21.140  305.157 27.667  285.082 31.226  20.07498       41.71969 
1 1 1 9   13  13 o 261.874 17.503  84.206    11.002  74.026    17.538  90.812    14.128  241.155 30.828  270.767 21.797  -29.61244      37.75524 
1 1 1 9   13  14 f 239.118 22.783  71.380    12.994  0.0000    0.0000  71.380    12.994  ?       ?       239.118 22.783  0.000000       22.78312 
1 1 1 9   13  15 o 184.697 16.097  42.091    7.1060  32.190    14.947  44.983    8.0772  153.592 39.940  190.544 17.763  -36.95149      43.71188 
1 1 1 9   13  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   13  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   14  0  f 282.694 13.878  96.961    9.4428  93.304    14.475  99.670    12.459  276.240 21.883  286.118 18.130  -9.878632      28.41776 
1 1 1 9   14  1  o 193.270 23.526  46.108    10.752  0.0000    0.0000  46.108    10.752  ?       ?       193.270 23.526  0.000000       23.52642 
1 1 1 9   14  2  o 511.153 26.443  319.577   32.521  293.465   62.818  329.137   38.011  479.306 55.299  517.640 30.552  -38.33426      63.17747 
1 1 1 9   14  3  o 487.618 23.034  290.070   27.039  273.340   45.203  299.391   33.742  468.216 40.383  494.069 28.407  -25.85214      49.37408 
1 1 1 9   14  4  o 492.257 44.734  304.576   52.583  304.576   52.583  0.0000    0.0000  492.257 44.734  ?       ?       0.000000       44.73424 
1 1 1 9   14  5  o 568.599 31.553  398.432   43.144  397.242   63.268  399.466   58.987  560.762 47.170  564.126 43.651  -3.363892      64.26815 
1 1 1 9   14  6  o 432.487 25.315  229.375   26.317  214.520   39.597  241.128   35.221  413.301 40.191  440.983 33.329  -27.68298      52.21255 
1 1 1 9   14  7  o 511.136 40.801  328.668   49.931  0.0000    0.0000  328.668   49.931  ?       ?       511.136 40.801  0.000000       40.80117 
1 1 1 9   14  8  o 296.793 19.964  107.858   14.222  91.829    22.368  118.735   18.425  269.613 35.204  310.309 24.801  -40.69559      43.06248 
1 1 1 9   14  9  o 153.645 15.664  28.989    5.7293  29.783    9.9192  28.592    7.0185  153.140 27.855  151.848 19.602  1.292862       34.06068 
1 1 1 9   14  10 o 298.157 18.458  108.924   13.222  115.110   21.385  105.096   16.822  303.112 29.600  291.322 24.134  11.78983       38.19191 
1 1 1 9   14  11 o 379.650 35.425  183.587   32.094  183.587   32.094  0.0000    0.0000  379.650 35.425  ?       ?       0.000000       35.42475 
1 1 1 9   14  12 o 74.142  28.046  5.1276    6.8793  0.0000    0.0000  5.1276    6.8793  ?       ?       74.142  28.046  0.000000       28.04616 
1 1 1 9   14  13 o 183.433 23.168  42.337    10.031  0.0000    0.0000  42.337    10.031  ?       ?       183.433 23.168  0.000000       23.16751 
1 1 1 9   14  14 o 251.002 16.692  77.616    10.058  69.382    16.545  82.442    12.666  231.964 30.265  257.409 20.553  -25.44464      36.58430 
1 1 1 9   14  15 o 130.288 13.183  20.930    4.0896  14.314    7.5067  23.722    4.8769  104.367 28.836  138.427 14.824  -34.05976      32.42310 
1 1 1 9   14  16 o 200.720 41.250  56.291    19.320  56.291    19.320  0.0000    0.0000  200.720 41.250  ?       ?       0.000000       41.24975 
1 1 1 9   14  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   14  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   15  0  o 65.349  24.396  3.9362    5.1680  0.0000    0.0000  3.9362    5.1680  ?       ?       65.349  24.396  0.000000       24.39561 
1 1 1 9   15  1  f 884.605 35.416  965.387   75.483  963.750   92.290  968.693   131.188 878.989 43.626  866.183 63.168  12.80573       76.76911 
1 1 1 9   15  2  o 740.780 34.134  676.969   60.882  688.293   79.714  661.116   94.318  741.294 44.750  720.103 54.661  21.19098       70.64213 
1 1 1 9   15  3  o 376.548 35.848  176.609   32.196  176.609   32.196  0.0000    0.0000  376.548 35.848  ?       ?       0.000000       35.84837 
1 1 1 9   15  4  o 394.455 26.513  191.218   25.102  191.199   33.678  191.242   37.654  391.529 36.033  389.910 40.595  1.618622       54.27946 
1 1 1 9   15  5  o 220.932 16.796  59.611    8.8914  53.973    14.298  63.167    11.354  207.620 29.342  226.749 20.978  -19.12938      36.06990 
1 1 1 9   15  6  o 453.390 48.095  264.318   51.842  0.0000    0.0000  264.318   51.842  ?       ?       453.390 48.095  0.000000       48.09504 
1 1 1 9   15  7  o 438.262 25.688  236.804   27.060  206.691   41.092  259.863   35.957  401.799 43.030  456.203 32.868  -54.40350      54.14707 
1 1 1 9   15  8  o 174.003 16.120  37.152    6.6948  42.300    11.668  34.625    8.1742  183.248 27.198  167.025 20.715  16.22321       34.18856 
1 1 1 9   15  9  o 302.495 24.284  113.430   17.586  108.831   22.315  120.967   28.568  293.453 32.016  306.106 39.583  -12.65271      50.90998 
1 1 1 9   15  10 o 331.137 33.746  139.642   26.601  139.642   26.601  0.0000    0.0000  331.137 33.746  ?       ?       0.000000       33.74568 
1 1 1 9   15  11 o 178.852 16.572  39.429    7.0743  21.805    12.286  48.170    8.6526  128.617 37.361  197.402 18.367  -68.78510      41.63153 
1 1 1 9   15  12 o 369.412 29.026  173.110   25.679  0.0000    0.0000  173.110   25.679  ?       ?       369.412 29.026  0.000000       29.02618 
1 1 1 9   15  13 o 52.144  22.191  0.2216    4.8939  0.0000    0.0000  0.2216    4.8939  ?       ?       52.144  22.191  0.000000       22.19076 
1 1 1 9   15  14 o 331.440 25.406  139.134   20.174  128.552   27.844  150.828   29.270  309.801 38.025  337.023 36.558  -27.22281      52.74837 
1 1 1 9   15  15 o 20.461  9.6521  -1.3990   1.2424  0.9280    2.5556  -2.1192   1.4217  41.062  16.617  20.438  9.8284  20.62377       19.30603 
1 1 1 9   15  16 o 274.536 39.250  104.624   25.275  104.624   25.275  0.0000    0.0000  274.536 39.250  ?       ?       0.000000       39.24983 
1 1 1 9   15  17 o 111.453 12.098  15.389    3.2031  12.238    5.8726  16.723    3.8217  95.897  25.084  115.769 13.955  -19.87234      28.70421 
1 1 1 9   15  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   15  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   15  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   16  0  o 471.873 22.271  271.749   25.300  290.951   38.630  257.325   33.479  485.134 33.182  456.953 30.523  28.18079       45.08537 
1 1 1 9   16  1  o 314.733 16.916  120.557   12.806  121.561   16.330  118.951   20.640  315.244 21.587  310.476 27.831  4.768433       35.22133 
1 1 1 9   16  2  o 367.729 26.235  166.280   23.138  154.021   27.117  199.101   44.369  352.181 32.251  394.883 47.493  -42.70218      57.40850 
1 1 1 9   16  3  o 465.685 32.996  269.179   36.857  269.179   36.857  0.0000    0.0000  465.685 32.996  ?       ?       0.000000       32.99645 
1 1 1 9   16  4  f 599.175 29.751  443.576   42.902  422.697   56.922  471.037   65.280  578.933 40.991  608.842 44.724  -29.90875      60.66665 
1 1 1 9   16  5  o 238.460 22.601  70.177    12.856  0.0000    0.0000  70.177    12.856  ?       ?       238.460 22.601  0.000000       22.60092 
1 1 1 9   16  6  o 283.776 26.257  100.023   17.785  0.0000    0.0000  100.023   17.785  ?       ?       283.776 26.257  0.000000       26.25740 
1 1 1 9   16  7  o 210.828 17.146  54.536    8.6517  45.701    14.552  59.366    10.760  188.612 33.167  219.278 20.565  -30.66585      39.02540 
1 1 1 9   16  8  o 322.120 21.612  128.017   16.710  108.689   26.743  140.396   21.401  289.538 39.270  335.568 26.635  -46.03006      47.45046 
1 1 1 9   16  9  o 390.354 36.229  195.746   33.752  195.746   33.752  0.0000    0.0000  390.354 36.229  ?       ?       0.000000       36.22865 
1 1 1 9   16  10 o 667.085 35.552  572.320   57.050  576.766   85.282  568.718   76.752  642.242 55.548  646.736 49.534  -4.494324      74.42531 
1 1 1 9   16  11 o 285.439 20.596  101.190   14.097  86.782    23.105  109.735   17.793  255.410 38.679  295.296 25.199  -39.88651      46.16345 
1 1 1 9   16  12 o 112.944 18.239  16.092    4.8038  0.0000    0.0000  16.092    4.8038  ?       ?       112.944 18.239  0.000000       18.23864 
1 1 1 9   16  13 o 198.974 15.795  48.923    7.5251  50.032    13.611  48.435    9.0309  195.758 29.734  196.880 19.245  -1.122726      35.41870 
1 1 1 9   16  14 o 300.580 19.628  112.864   14.166  117.717   23.708  110.170   17.666  297.737 33.566  293.825 25.145  3.911530       41.94008 
1 1 1 9   16  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   16  16 o 143.241 19.906  26.211    6.6980  69.816    29.862  23.901    6.8732  202.468 58.076  136.000 21.659  66.46765       61.98309 
1 1 1 9   16  17 o 90.630  14.945  10.413    3.1561  0.0000    0.0000  10.413    3.1561  ?       ?       90.630  14.945  0.000000       14.94483 
1 1 1 9   16  18 o 114.830 27.605  18.078    7.5579  0.0000    0.0000  18.078    7.5579  ?       ?       114.830 27.605  0.000000       27.60458 
1 1 1 9   16  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   17  0  o 123.620 18.506  18.981    5.3534  13.813    8.2112  22.803    7.0601  104.885 30.565  134.979 22.454  -30.09385      37.92649 
1 1 1 9   17  1  o 560.868 39.496  394.872   53.138  436.941   65.840  316.269   89.998  585.574 46.966  473.351 81.705  112.2226       94.24194 
1 1 1 9   17  2  o 448.620 33.066  250.745   35.561  250.745   35.561  0.0000    0.0000  448.620 33.066  ?       ?       0.000000       33.06617 
1 1 1 9   17  3  o 112.388 20.132  15.869    5.2618  21.154    8.8255  12.954    6.5541  128.445 29.133  100.814 26.562  27.63123       39.42391 
1 1 1 9   17  4  o 477.610 24.755  281.177   28.446  271.772   38.898  291.989   41.707  464.815 34.918  481.181 36.167  -16.36569      50.27259 
1 1 1 9   17  5  o 247.681 23.932  76.131    14.132  0.0000    0.0000  76.131    14.132  ?       ?       247.681 23.932  0.000000       23.93218 
1 1 1 9   17  6  o 97.461  21.057  12.089    4.8097  17.398    8.5453  9.6272    5.8189  115.977 30.220  87.468  25.797  28.50906       39.73286 
1 1 1 9   17  7  o 326.704 21.590  131.880   16.933  145.179   27.080  123.340   21.699  337.479 33.686  312.998 29.047  24.48096       44.48023 
1 1 1 9   17  8  o 479.765 42.459  303.267   48.671  303.267   48.671  0.0000    0.0000  479.765 42.459  ?       ?       0.000000       42.45868 
1 1 1 9   17  9  f 107.007 19.005  14.487    4.7298  13.646    7.9937  14.940    5.8671  102.739 30.218  107.745 23.239  -5.005508      38.12089 
1 1 1 9   17  10 o 184.512 16.726  42.102    7.3699  37.353    12.731  44.496    9.0383  168.295 32.510  188.739 20.147  -20.44444      38.24686 
1 1 1 9   17  11 o 298.287 25.465  112.700   18.163  0.0000    0.0000  112.700   18.163  ?       ?       298.287 25.465  0.000000       25.46538 
1 1 1 9   17  12 o 88.517  17.639  9.9988    3.6370  9.0968    7.3641  10.290    4.1827  86.419  29.459  89.352  19.900  -2.933380      35.55079 
1 1 1 9   17  13 o 417.234 25.729  222.516   25.790  203.247   40.813  235.327   33.276  377.178 45.754  421.779 32.940  -44.60062      56.37833 
1 1 1 9   17  14 o 149.902 29.938  30.257    10.455  30.257    10.455  0.0000    0.0000  149.902 29.938  ?       ?       0.000000       29.93804 
1 1 1 9   17  15 o 74.443  16.111  7.1239    2.8114  4.7226    5.4870  7.9787    3.2738  67.245  25.131  78.535  17.693  -11.28962      30.73387 
1 1 1 9   17  16 o 86.061  29.009  9.5359    7.1394  0.0000    0.0000  9.5359    7.1394  ?       ?       86.061  29.009  0.000000       29.00922 
1 1 1 9   17  17 o 110.135 16.356  15.438    4.2170  0.0000    0.0000  15.438    4.2170  ?       ?       110.135 16.356  0.000000       16.35583 
1 1 1 9   18  0  o 371.604 23.055  169.658   20.582  170.487   31.759  169.058   27.025  367.878 36.228  368.495 30.655  -0.6174011     47.45730 
1 1 1 9   18  1  o 341.737 35.952  147.624   29.218  147.624   29.218  0.0000    0.0000  341.737 35.952  ?       ?       0.000000       35.95169 
1 1 1 9   18  2  o 137.591 19.267  23.550    6.2248  30.497    10.864  20.154    7.5954  154.271 30.250  125.698 25.891  28.57249       39.81693 
1 1 1 9   18  3  o 191.654 18.371  45.245    8.3962  42.516    13.608  46.922    10.669  182.072 32.132  194.074 23.232  -12.00256      39.65120 
1 1 1 9   18  4  o 107.256 22.259  14.645    5.5749  0.0000    0.0000  14.645    5.5749  ?       ?       107.256 22.259  0.000000       22.25925 
1 1 1 9   18  5  o 164.053 17.248  33.234    6.7293  25.599    11.480  37.230    8.3059  139.619 34.308  173.040 20.265  -33.42105      39.84632 
1 1 1 9   18  6  o 273.860 18.879  92.440    12.406  98.665    20.288  88.723    15.679  278.427 30.691  266.339 24.663  12.08725       39.37295 
1 1 1 9   18  7  o 515.566 43.543  354.234   53.691  354.234   53.691  0.0000    0.0000  515.566 43.543  ?       ?       0.000000       43.54263 
1 1 1 9   18  8  o 204.617 16.876  51.697    8.2627  48.568    14.267  53.277    10.136  192.987 31.722  206.633 20.591  -13.64577      37.81948 
1 1 1 9   18  9  o 130.678 17.485  21.360    5.3781  23.964    10.109  20.332    6.3514  134.223 31.706  126.317 21.603  7.905273       38.36592 
1 1 1 9   18  10 o 208.693 22.367  54.968    11.094  0.0000    0.0000  54.968    11.094  ?       ?       208.693 22.367  0.000000       22.36703 
1 1 1 9   18  11 o 171.232 16.394  36.447    6.6945  37.614    11.894  35.905    8.0993  168.464 30.361  168.667 20.298  -0.2035065     36.52068 
1 1 1 9   18  12 o 46.718  19.355  0.8549    3.5707  3.1388    5.9765  -0.4128   4.4529  64.350  25.627  47.851  20.773  16.49871       32.98893 
1 1 1 9   18  13 o 105.454 28.968  15.036    7.6002  15.036    7.6002  0.0000    0.0000  105.454 28.968  ?       ?       0.000000       28.96764 
1 1 1 9   18  14 o 302.495 20.928  116.191   15.190  111.293   25.271  118.961   19.006  280.711 38.286  301.832 26.347  -21.12100      46.47497 
1 1 1 9   18  15 o 236.458 21.402  71.699    12.086  0.0000    0.0000  71.699    12.086  ?       ?       236.458 21.402  0.000000       21.40238 
1 1 1 9   18  16 o 110.054 17.855  15.564    4.5815  0.0000    0.0000  15.564    4.5815  ?       ?       110.054 17.855  0.000000       17.85476 
1 1 1 9   19  0  o 378.291 26.944  177.758   24.446  177.758   24.446  0.0000    0.0000  378.291 26.944  ?       ?       0.000000       26.94402 
1 1 1 9   19  1  o 296.749 17.550  107.831   12.517  97.168    25.678  111.154   14.336  273.607 40.059  300.711 19.858  -27.10480      44.71137 
1 1 1 9   19  2  o 233.962 17.746  67.248    9.9489  65.502    15.542  68.460    12.950  227.653 28.932  234.660 23.159  -7.006561      37.05936 
1 1 1 9   19  3  o 328.403 28.361  135.491   22.265  0.0000    0.0000  135.491   22.265  ?       ?       328.403 28.361  0.000000       28.36054 
1 1 1 9   19  4  o 279.333 18.602  96.112    12.473  87.605    18.964  102.598   16.558  262.214 30.527  286.724 24.145  -24.51013      38.92157 
1 1 1 9   19  5  o 106.808 19.968  14.483    4.9596  14.160    8.4955  14.651    6.1085  104.755 31.240  106.533 24.291  -1.777618      39.57251 
1 1 1 9   19  6  o 242.732 28.985  75.398    16.650  75.398    16.650  0.0000    0.0000  242.732 28.985  ?       ?       0.000000       28.98479 
1 1 1 9   19  7  o 270.904 25.384  92.808    16.408  81.380    21.410  109.075   25.543  247.406 36.978  286.392 37.871  -38.98590      52.92936 
1 1 1 9   19  8  o 286.458 19.887  102.160   13.668  106.160   22.415  99.793    17.245  284.574 33.252  280.249 25.776  4.325073       42.07303 
1 1 1 9   19  9  o 137.809 22.044  24.283    7.0869  0.0000    0.0000  24.283    7.0869  ?       ?       137.809 22.044  0.000000       22.04353 
1 1 1 9   19  10 o 128.115 17.119  20.629    5.1625  18.157    8.8594  21.900    6.3525  115.965 31.034  130.908 20.795  -14.94283      37.35684 
1 1 1 9   19  11 o 419.942 26.213  227.345   26.443  205.296   41.782  242.077   34.153  373.658 47.380  424.932 33.563  -51.27359      58.06375 
1 1 1 9   19  12 o 100.443 30.334  13.618    7.9725  13.618    7.9725  0.0000    0.0000  100.443 30.334  ?       ?       0.000000       30.33377 
1 1 1 9   19  13 o 315.730 22.355  127.626   16.930  114.082   27.935  135.488   21.284  278.570 42.912  320.483 27.782  -41.91232      51.12070 
1 1 1 9   19  14 o 156.008 22.365  31.721    8.1831  29.252    11.080  34.685    12.138  144.072 32.616  156.920 33.083  -12.84819      46.45760 
1 1 1 9   19  15 o 83.045  21.950  9.1655    4.4666  0.0000    0.0000  9.1655    4.4666  ?       ?       83.045  21.950  0.000000       21.94979 
1 1 1 9   20  0  o 239.389 15.953  70.203    9.1672  76.141    17.562  67.978    10.748  244.889 30.353  234.798 19.126  10.09087       35.87633 
1 1 1 9   20  1  o 99.477  21.999  12.661    5.1428  6.1545    7.3575  18.878    7.1915  78.477  29.145  121.199 25.392  -42.72205      38.65432 
1 1 1 9   20  2  o 418.642 34.578  225.080   34.636  0.0000    0.0000  225.080   34.636  ?       ?       418.642 34.578  0.000000       34.57774 
1 1 1 9   20  3  o 55.014  21.869  2.0574    4.3443  10.493    7.8307  -1.6934   5.2215  92.358  30.362  49.347  21.917  43.01084       37.44581 
1 1 1 9   20  4  o 536.036 28.814  364.241   37.151  373.595   55.961  356.871   49.678  526.025 44.482  519.387 39.924  6.637939       59.77156 
1 1 1 9   20  5  o 252.136 32.517  82.789    19.333  82.789    19.333  0.0000    0.0000  252.136 32.517  ?       ?       0.000000       32.51693 
1 1 1 9   20  6  o 296.244 20.149  109.281   14.325  88.648    23.101  122.170   18.259  256.565 38.481  311.074 24.510  -54.50882      45.62398 
1 1 1 9   20  7  o 120.263 20.249  18.431    5.6705  23.840    10.386  16.133    6.7684  132.947 32.609  110.851 25.780  22.09661       41.56893 
1 1 1 9   20  8  o 198.194 20.928  49.581    9.8625  0.0000    0.0000  49.581    9.8625  ?       ?       198.194 20.928  0.000000       20.92751 
1 1 1 9   20  9  o 169.581 16.940  35.937    6.8427  47.222    12.251  30.821    8.2494  189.836 27.533  154.800 22.752  35.03632       35.71729 
1 1 1 9   20  10 o 136.693 17.395  23.575    5.6108  27.190    9.5379  21.661    6.9382  142.210 28.770  128.866 23.152  13.34406       36.92883 
1 1 1 9   20  11 o 106.207 30.735  15.442    8.3287  15.442    8.3287  0.0000    0.0000  106.207 30.735  ?       ?       0.000000       30.73452 
1 1 1 9   20  12 o 152.048 16.201  29.063    5.8554  27.504    10.683  29.732    7.0008  140.281 32.222  152.509 19.456  -12.22842      37.64067 
1 1 1 9   20  13 o 66.475  20.558  5.6567    3.6338  -3.0372   6.3512  9.8874    4.4306  51.281  23.346  86.387  21.364  -35.10551      31.64596 
1 1 1 9   21  0  o 485.754 30.157  299.266   35.192  286.752   43.329  323.523   60.326  468.299 38.668  482.462 52.645  -14.16309      65.32004 
1 1 1 9   21  1  o 284.102 21.088  100.345   14.361  0.0000    0.0000  100.345   14.361  ?       ?       284.102 21.088  0.000000       21.08785 
1 1 1 9   21  2  o 185.642 17.830  42.747    7.8931  37.458    12.437  46.314    10.213  168.907 31.662  191.846 22.477  -22.93884      38.82940 
1 1 1 9   21  3  o 73.013  24.020  6.4463    4.9009  0.7786    8.2419  9.5464    6.0956  67.715  28.807  86.693  26.594  -18.97775      39.20517 
1 1 1 9   21  4  o 248.829 33.955  81.688    19.866  81.688    19.866  0.0000    0.0000  248.829 33.955  ?       ?       0.000000       33.95521 
1 1 1 9   21  5  o 161.485 17.730  32.566    6.7986  28.378    10.998  35.157    8.6492  145.385 32.185  166.399 22.074  -21.01384      39.02703 
1 1 1 9   21  6  o 226.213 18.520  63.862    10.026  57.433    16.535  67.600    12.608  206.519 34.372  230.821 22.927  -24.30135      41.31680 
1 1 1 9   21  7  o 355.650 29.343  165.191   24.970  0.0000    0.0000  165.191   24.970  ?       ?       355.650 29.343  0.000000       29.34263 
1 1 1 9   21  8  o 249.551 18.894  78.197    11.298  69.106    18.762  83.370    14.152  223.745 35.951  255.259 23.219  -31.51422      42.79680 
1 1 1 9   21  9  o 82.093  21.369  8.8368    4.2757  3.0625    6.6327  12.942    5.5928  66.057  26.757  98.796  23.744  -32.73866      35.77276 
1 1 1 9   21  10 f 88.211  27.741  10.278    6.5872  10.278    6.5872  0.0000    0.0000  88.211  27.741  ?       ?       0.000000       27.74109 
1 1 1 9   21  11 o 158.742 18.643  32.111    7.0089  23.211    12.013  36.703    8.6298  126.035 37.038  168.329 21.743  -42.29368      42.94839 
1 1 1 9   21  12 o 171.654 17.210  37.260    7.0360  36.324    12.492  37.695    8.5153  160.134 33.394  170.771 21.103  -10.63766      39.50318 
1 1 1 9   22  0  o 195.564 18.399  47.524    8.5847  0.0000    0.0000  47.524    8.5847  ?       ?       195.564 18.399  0.000000       18.39886 
1 1 1 9   22  1  o 342.605 16.582  144.572   13.675  123.670   19.390  165.258   19.289  312.298 25.951  363.611 22.078  -51.31281      34.07191 
1 1 1 9   22  2  o 194.467 19.052  47.226    8.8303  35.483    14.369  54.352    11.193  160.792 37.677  207.353 22.732  -46.56142      44.00372 
1 1 1 9   22  3  f 270.085 33.712  96.679    21.504  96.679    21.504  0.0000    0.0000  270.085 33.712  ?       ?       0.000000       33.71161 
1 1 1 9   22  4  o 270.889 19.955  91.905    12.959  79.498    20.997  99.538    16.470  241.466 37.211  279.364 24.673  -37.89789      44.64755 
1 1 1 9   22  5  o 311.436 22.108  122.713   16.515  107.067   26.195  133.033   21.275  276.713 40.402  320.161 27.800  -43.44815      49.04261 
1 1 1 9   22  6  o 172.868 24.298  38.746    9.8609  0.0000    0.0000  38.746    9.8609  ?       ?       172.868 24.298  0.000000       24.29751 
1 1 1 9   22  7  o 165.926 18.092  34.732    7.1303  23.039    12.312  40.632    8.7463  127.048 37.538  178.489 20.679  -51.44099      42.85689 
1 1 1 9   22  8  o 86.444  22.075  9.8605    4.6227  11.169    7.9186  9.1843    5.6936  92.213  30.541  83.675  25.708  8.537537       39.92061 
1 1 1 9   22  9  o 202.715 34.833  57.856    16.433  57.856    16.433  0.0000    0.0000  202.715 34.833  ?       ?       0.000000       34.83288 
1 1 1 9   22  10 o 208.548 17.964  55.025    8.9564  50.624    15.435  57.260    10.997  188.488 35.213  210.441 21.969  -21.95294      41.50425 
1 1 1 9   23  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   23  1  o 222.455 13.876  60.872    7.4153  72.651    11.456  52.378    9.7280  240.841 19.880  204.215 19.987  36.62679       28.19040 
1 1 1 9   23  2  o 165.790 33.759  37.399    13.053  37.399    13.053  0.0000    0.0000  165.790 33.759  ?       ?       0.000000       33.75928 
1 1 1 9   23  3  o 240.546 20.368  72.954    11.717  51.871    19.373  85.115    14.713  188.765 43.417  257.943 23.899  -69.17825      49.55957 
1 1 1 9   23  4  o 124.697 21.791  20.140    6.3214  17.936    10.606  21.354    7.8726  113.959 35.100  126.607 26.603  -12.64727      44.04262 
1 1 1 9   23  5  f 209.217 24.345  56.726    12.067  0.0000    0.0000  56.726    12.067  ?       ?       209.217 24.345  0.000000       24.34508 
1 1 1 9   23  6  o 253.760 20.465  81.802    12.431  73.953    20.759  86.190    15.522  227.033 39.295  257.208 25.325  -30.17561      46.74866 
1 1 1 9   23  7  o 104.606 21.518  14.389    5.2529  22.855    9.5832  10.753    6.2805  127.950 31.288  89.584  26.894  38.36575       41.25835 
1 1 1 9   23  8  o 207.543 34.069  60.525    16.479  60.525    16.479  0.0000    0.0000  207.543 34.069  ?       ?       0.000000       34.06894 
1 1 1 9   24  0  o 146.503 17.635  26.983    6.1120  21.407    9.2294  31.338    8.1569  125.618 30.697  156.325 22.240  -30.70783      37.90691 
1 1 1 9   24  1  o 191.083 76.647  77.952    53.850  77.952    53.850  0.0000    0.0000  191.083 76.647  ?       ?       0.000000       76.64691 
1 1 1 9   24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   24  3  o 181.967 19.155  41.938    8.2891  40.342    14.123  42.776    10.238  169.308 35.680  181.488 23.950  -12.18001      42.97257 
1 1 1 9   24  4  o 121.190 27.102  19.833    7.7306  0.0000    0.0000  19.833    7.7306  ?       ?       121.190 27.102  0.000000       27.10240 
1 1 1 9   24  5  o 223.614 19.995  63.725    10.680  45.037    17.799  74.241    13.352  171.803 43.014  239.212 23.419  -67.40878      48.97551 
1 1 1 9   24  6  o 181.830 18.948  42.115    8.1960  49.889    14.429  38.412    9.9586  189.067 32.800  170.402 24.946  18.66499       41.20827 
1 1 1 9   24  7  o 173.651 34.913  43.064    14.129  43.064    14.129  0.0000    0.0000  173.651 34.913  ?       ?       0.000000       34.91277 
1 1 1 9   25  0  o 246.325 27.416  79.821    16.028  79.692    20.268  80.037    26.185  239.183 36.234  227.501 49.116  11.68210       61.03493 
1 1 1 9   25  1  o 196.604 22.543  49.808    10.507  65.701    16.049  37.886    13.900  220.388 31.020  163.262 36.213  57.12619       47.68246 
1 1 1 9   25  2  o 155.459 17.961  30.621    6.6172  37.413    9.5610  24.377    9.1676  169.071 24.105  133.458 29.261  35.61288       37.91166 
1 1 1 9   25  3  o 100.578 40.029  11.594    14.572  0.0000    0.0000  11.594    14.572  ?       ?       100.578 40.029  0.000000       40.02892 
1 1 1 9   25  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 9   26  0  o 203.533 23.716  54.043    11.435  50.932    17.193  56.511    15.314  185.958 39.515  201.966 32.510  -16.00761      51.16982 
1 1 1 9   26  1  o 147.357 17.487  27.564    6.1000  23.691    11.376  29.127    7.2267  127.766 35.574  150.228 20.456  -22.46172      41.03592 
1 1 1 9   26  2  o 189.888 19.540  46.087    8.8301  0.0000    0.0000  46.087    8.8301  ?       ?       189.888 19.540  0.000000       19.54004 
1 1 1 10  -28 6  o 79.840  33.290  3.5836    10.661  0.0000    0.0000  3.5836    10.661  ?       ?       79.840  33.290  0.000000       33.29033 
1 1 1 10  -28 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -28 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 2  o 155.748 18.242  30.558    6.7292  28.383    8.9793  33.344    10.163  146.853 26.292  158.880 27.492  -12.02687      38.04039 
1 1 1 10  -27 3  o 85.450  32.108  7.9663    8.9824  0.0000    0.0000  7.9663    8.9824  ?       ?       85.450  32.108  0.000000       32.10799 
1 1 1 10  -27 4  o 155.508 23.033  31.157    8.3863  29.088    12.088  33.078    11.645  144.777 34.978  156.135 31.969  -11.35817      47.38622 
1 1 1 10  -27 5  o 195.068 17.277  47.502    8.0522  44.994    11.553  49.872    11.229  185.779 26.509  196.939 24.121  -11.16081      35.84022 
1 1 1 10  -27 6  o 132.540 30.260  23.686    9.4692  23.686    9.4692  0.0000    0.0000  132.540 30.260  ?       ?       0.000000       30.26033 
1 1 1 10  -27 7  o 264.593 17.289  86.999    10.983  93.834    15.691  80.432    15.380  271.198 24.219  250.010 25.854  21.18811       35.42588 
1 1 1 10  -27 8  o 257.814 17.120  82.531    10.595  80.101    14.695  85.163    15.292  250.309 24.636  258.032 24.854  -7.723648      34.99496 
1 1 1 10  -27 9  o 92.501  32.809  10.316    9.1805  0.0000    0.0000  10.316    9.1805  ?       ?       92.501  32.809  0.000000       32.80946 
1 1 1 10  -27 10 o 165.689 18.068  34.394    7.1103  50.083    10.111  19.046    10.001  198.972 21.384  118.369 33.497  80.60293       39.74046 
1 1 1 10  -27 11 o 127.676 21.862  20.952    6.4965  16.696    8.3864  27.338    10.273  111.528 30.345  142.731 30.722  -31.20240      43.18200 
1 1 1 10  -27 12 o 65.707  28.418  -0.0184   8.2708  -0.0184   8.2708  0.0000    0.0000  65.707  28.418  ?       ?       0.000000       28.41778 
1 1 1 10  -27 13 o 138.912 23.602  24.944    7.6323  19.685    10.421  31.029    11.209  120.094 34.263  151.832 31.609  -31.73779      46.61635 
1 1 1 10  -27 14 o 65.291  26.181  3.0485    6.2807  2.7429    9.0333  3.3344    8.7384  73.794  30.697  74.137  30.452  -0.3433304     43.23930 
1 1 1 10  -27 15 o 234.443 28.566  71.759    15.835  0.0000    0.0000  71.759    15.835  ?       ?       234.443 28.566  0.000000       28.56602 
1 1 1 10  -27 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -27 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -26 0  o 194.226 20.632  47.794    9.5266  51.132    13.718  44.685    13.240  196.165 29.910  182.456 31.177  13.70956       43.20427 
1 1 1 10  -26 1  o 357.827 16.518  158.694   14.231  145.137   22.154  168.216   18.568  334.408 27.689  365.432 21.137  -31.02420      34.83457 
1 1 1 10  -26 2  o 163.832 24.942  34.782    9.5542  0.0000    0.0000  34.782    9.5542  ?       ?       163.832 24.942  0.000000       24.94164 
1 1 1 10  -26 3  o 62.098  25.948  1.4778    6.4974  3.0599    9.6544  0.1679    8.7846  76.376  31.750  67.909  29.328  8.467590       43.22268 
1 1 1 10  -26 4  o 316.381 21.718  125.928   16.488  130.738   23.471  121.243   23.166  315.798 31.193  303.315 32.123  12.48303       44.77615 
1 1 1 10  -26 5  o 131.563 34.609  23.667    11.138  23.667    11.138  0.0000    0.0000  131.563 34.609  ?       ?       0.000000       34.60928 
1 1 1 10  -26 6  o 268.808 15.053  89.010    9.7301  82.087    15.008  94.030    12.780  253.782 24.812  274.514 19.408  -20.73129      31.50125 
1 1 1 10  -26 7  o 121.542 23.526  19.139    6.6538  18.709    9.3941  19.572    9.4258  117.912 32.131  120.574 31.894  -2.661209      45.27288 
1 1 1 10  -26 8  o 209.000 25.462  55.965    12.583  0.0000    0.0000  55.965    12.583  ?       ?       209.000 25.462  0.000000       25.46218 
1 1 1 10  -26 9  o 191.633 17.870  45.740    8.1721  49.203    11.499  42.207    11.616  196.118 24.844  180.274 27.564  15.84398       37.10746 
1 1 1 10  -26 10 f 281.394 16.002  97.677    10.826  90.996    15.970  103.358   14.726  267.467 25.023  287.104 21.400  -19.63770      32.92548 
1 1 1 10  -26 11 o 64.717  26.223  2.6211    6.3735  4.0813    7.9530  0.0000    10.656  73.780  29.503  74.246  32.183  -0.4654617     43.65952 
1 1 1 10  -26 12 o 164.002 20.834  33.983    8.0632  33.336    9.0824  36.390    17.519  161.245 24.067  159.666 44.028  1.578888       50.17606 
1 1 1 10  -26 13 o 274.825 15.236  93.016    10.069  72.451    13.278  120.851   15.448  239.219 23.285  310.868 20.701  -71.64899      31.15649 
1 1 1 10  -26 14 o 162.907 22.673  33.832    8.6759  31.095    13.024  36.015    11.633  150.484 36.277  164.971 30.324  -14.48665      47.28162 
1 1 1 10  -26 15 o 85.076  30.535  8.3347    7.9751  26.822    16.478  2.6797    9.1136  137.990 43.936  74.150  30.838  63.84074       53.67860 
1 1 1 10  -26 16 f 235.133 21.908  69.794    12.293  81.746    17.084  56.957    17.704  250.867 28.724  204.007 37.321  46.85982       47.09475 
1 1 1 10  -26 17 o 169.594 24.812  37.091    9.8585  30.332    13.969  43.797    13.915  147.075 38.791  180.417 33.169  -33.34157      51.03846 
1 1 1 10  -26 18 o 92.730  34.109  9.8881    10.035  9.8881    10.035  0.0000    0.0000  92.730  34.109  ?       ?       0.000000       34.10870 
1 1 1 10  -26 19 o 88.068  26.596  10.086    6.1290  19.182    11.199  6.1959    7.3230  118.324 35.997  77.173  28.992  41.15161       46.22068 
1 1 1 10  -26 20 o 113.037 27.419  17.062    7.4051  22.341    11.779  13.612    9.5222  126.651 36.520  101.814 33.481  24.83723       49.54485 
1 1 1 10  -26 21 o 113.990 38.230  17.641    12.400  0.0000    0.0000  17.641    12.400  ?       ?       113.990 38.230  0.000000       38.22981 
1 1 1 10  -26 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -26 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -26 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -25 0  o 175.960 21.104  39.227    8.7863  38.951    12.792  39.473    12.090  170.275 32.298  172.533 30.119  -2.257980      44.16272 
1 1 1 10  -25 1  o 110.784 27.518  16.281    7.3269  0.0000    0.0000  16.281    7.3269  ?       ?       110.784 27.518  0.000000       27.51845 
1 1 1 10  -25 2  o 126.231 19.411  20.203    5.7264  11.986    7.3820  32.618    9.0739  95.910  29.236  159.228 24.379  -63.31808      38.06668 
1 1 1 10  -25 3  f 306.672 18.496  116.785   13.631  114.983   17.698  119.414   21.371  301.125 24.557  303.740 29.516  -2.614532      38.39559 
1 1 1 10  -25 4  o 74.067  31.677  0.9462    10.060  0.9462    10.060  0.0000    0.0000  74.067  31.677  ?       ?       0.000000       31.67686 
1 1 1 10  -25 5  o 205.029 18.431  52.308    9.0258  57.360    14.557  49.153    11.504  210.151 29.504  196.342 24.823  13.80930       38.55712 
1 1 1 10  -25 6  o 80.687  27.607  7.7405    6.4686  8.6201    8.8017  6.7074    9.5386  87.951  32.009  84.747  32.782  3.203362       45.81731 
1 1 1 10  -25 7  f 201.522 25.711  51.823    12.224  0.0000    0.0000  51.823    12.224  ?       ?       201.522 25.711  0.000000       25.71099 
1 1 1 10  -25 8  o 331.453 17.433  135.527   13.901  124.501   19.639  146.597   19.678  313.442 26.192  341.530 24.019  -28.08789      35.53738 
1 1 1 10  -25 9  o 131.741 23.124  22.220    7.0865  9.7406    9.8540  35.589    10.199  93.114  33.871  166.390 26.258  -73.27650      42.85719 
1 1 1 10  -25 10 o 183.250 22.024  42.296    9.5486  40.479    13.572  44.076    13.436  174.757 33.386  183.386 31.482  -8.629303      45.88813 
1 1 1 10  -25 11 o 233.405 23.129  68.538    12.862  68.538    12.862  0.0000    0.0000  233.405 23.129  ?       ?       0.000000       23.12930 
1 1 1 10  -25 12 o 115.709 24.858  17.375    6.7368  7.8845    8.9162  30.000    10.284  86.392  32.084  151.445 29.186  -65.05315      43.37272 
1 1 1 10  -25 13 o 178.962 17.578  39.773    7.4970  24.800    9.9982  59.004    11.331  136.772 30.998  216.793 21.952  -80.02150      37.98377 
1 1 1 10  -25 14 o 146.748 29.750  28.331    10.179  0.0000    0.0000  28.331    10.179  ?       ?       146.748 29.750  0.000000       29.75005 
1 1 1 10  -25 15 o 142.968 21.987  25.993    7.3462  22.282    10.665  29.342    10.133  128.692 33.872  149.541 29.115  -20.84927      44.66569 
1 1 1 10  -25 16 o 257.316 17.925  82.054    11.066  85.397    18.232  80.105    13.924  256.771 29.974  252.074 23.138  4.696869       37.86592 
1 1 1 10  -25 17 o 230.266 31.348  69.442    16.975  69.442    16.975  0.0000    0.0000  230.266 31.348  ?       ?       0.000000       31.34788 
1 1 1 10  -25 18 f 155.289 23.970  30.961    8.6974  49.337    13.555  18.101    11.339  194.012 29.899  116.221 36.375  77.79067       47.08609 
1 1 1 10  -25 19 o 311.878 18.459  120.930   13.837  111.915   19.111  130.863   20.060  295.075 27.130  319.869 26.205  -24.79385      37.71944 
1 1 1 10  -25 20 o 337.239 23.564  144.155   19.064  0.0000    0.0000  144.155   19.064  ?       ?       337.239 23.564  0.000000       23.56395 
1 1 1 10  -25 21 o 235.922 20.812  70.167    11.732  70.574    17.459  69.831    15.842  230.040 32.328  230.857 29.067  -0.8168640     43.47415 
1 1 1 10  -25 22 f 99.113  30.768  13.007    8.1308  4.8408    11.911  20.133    11.126  85.547  35.387  120.701 35.690  -35.15417      50.25989 
1 1 1 10  -25 23 o 100.114 35.674  12.617    10.865  12.617    10.865  0.0000    0.0000  100.114 35.674  ?       ?       0.000000       35.67394 
1 1 1 10  -25 24 o 202.257 19.788  51.778    9.5391  44.161    15.543  56.381    12.082  176.506 37.626  208.690 24.443  -32.18378      44.86843 
1 1 1 10  -25 25 o 211.875 24.273  58.236    12.192  43.285    16.359  76.918    18.287  172.290 40.086  237.561 32.756  -65.27100      51.76697 
1 1 1 10  -25 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -24 0  o 356.831 24.573  161.126   21.040  0.0000    0.0000  161.126   21.040  ?       ?       356.831 24.573  0.000000       24.57276 
1 1 1 10  -24 1  o 50.065  22.075  -1.2390   5.2040  3.1523    7.2953  -5.7884   7.4255  69.487  28.092  52.706  24.445  16.78014       37.23851 
1 1 1 10  -24 2  o 170.719 21.676  36.779    8.7328  37.245    12.108  36.274    12.608  168.264 30.945  165.237 32.762  3.026199       45.06599 
1 1 1 10  -24 3  o 326.730 24.636  134.389   19.290  134.389   19.290  0.0000    0.0000  326.730 24.636  ?       ?       0.000000       24.63566 
1 1 1 10  -24 4  o 388.333 20.759  187.193   19.392  194.188   25.045  176.722   30.642  392.114 26.614  368.229 34.885  23.88553       43.87747 
1 1 1 10  -24 5  o 224.048 17.879  62.076    9.5909  72.833    15.666  55.627    12.130  239.062 27.654  209.849 24.396  29.21291       36.87674 
1 1 1 10  -24 6  o 216.236 23.639  58.826    12.140  0.0000    0.0000  58.826    12.140  ?       ?       216.236 23.639  0.000000       23.63870 
1 1 1 10  -24 7  o 275.440 15.689  93.100    10.390  95.794    15.406  90.852    14.071  276.749 23.274  270.062 21.765  6.687286       31.86550 
1 1 1 10  -24 8  o 47.477  21.912  -4.4134   5.8594  -7.5187   7.8267  -0.4537   8.8381  52.357  24.550  67.817  29.353  -15.46008      38.26658 
1 1 1 10  -24 9  o 269.596 15.344  89.111    9.9456  89.395    13.108  88.725    15.268  268.461 20.377  266.073 24.026  2.387848       31.50398 
1 1 1 10  -24 10 o 174.795 26.037  38.940    10.653  38.940    10.653  0.0000    0.0000  174.795 26.037  ?       ?       0.000000       26.03657 
1 1 1 10  -24 11 o 268.137 16.772  88.415    10.803  74.119    14.921  104.165   15.661  242.274 25.911  289.033 22.624  -46.75891      34.39830 
1 1 1 10  -24 12 o 244.307 17.437  73.577    10.217  51.061    13.310  105.878   15.942  199.659 28.414  291.282 22.853  -91.62335      36.46399 
1 1 1 10  -24 13 o 345.478 26.098  150.171   21.607  0.0000    0.0000  150.171   21.607  ?       ?       345.478 26.098  0.000000       26.09818 
1 1 1 10  -24 14 o 179.657 19.319  40.198    8.2477  41.435    11.791  39.012    11.541  179.492 28.133  173.935 28.468  5.557007       40.02399 
1 1 1 10  -24 15 o 271.252 21.201  91.613    13.774  96.425    15.536  73.942    29.771  277.411 23.416  224.756 55.260  52.65533       60.01640 
1 1 1 10  -24 16 o 254.249 30.112  83.167    18.125  83.167    18.125  0.0000    0.0000  254.249 30.112  ?       ?       0.000000       30.11179 
1 1 1 10  -24 17 o 178.914 22.369  40.387    9.4518  48.230    13.890  33.623    12.899  192.276 30.973  158.444 34.685  33.83247       46.50177 
1 1 1 10  -24 18 o 141.417 24.868  25.752    8.1804  16.206    11.105  37.080    12.097  111.667 36.119  167.906 30.982  -56.23852      47.58646 
1 1 1 10  -24 19 o 337.132 33.768  148.993   27.115  0.0000    0.0000  148.993   27.115  ?       ?       337.132 33.768  0.000000       33.76777 
1 1 1 10  -24 20 o 224.999 18.917  63.102    10.181  51.875    12.529  84.925    17.467  200.790 26.491  256.366 28.715  -55.57562      39.06783 
1 1 1 10  -24 21 o 199.577 17.928  49.643    8.5462  31.066    11.868  69.651    12.317  151.512 33.351  234.941 21.970  -83.42921      39.93651 
1 1 1 10  -24 22 o 118.854 30.263  19.016    8.7055  28.319    11.249  5.1206    13.747  144.279 33.011  90.776  37.823  53.50279       50.20240 
1 1 1 10  -24 23 o 215.580 21.082  58.783    10.833  58.714    12.317  59.018    22.759  213.898 24.281  198.636 47.999  15.26184       53.79098 
1 1 1 10  -24 24 o 55.424  24.391  -1.0913   6.3252  2.7662    9.4496  -4.2226   8.5139  74.779  31.273  59.195  26.980  15.58382       41.30301 
1 1 1 10  -24 25 o 222.714 27.053  64.936    14.248  85.429    24.177  54.032    17.636  243.012 42.770  195.207 38.789  47.80539       57.73940 
1 1 1 10  -24 26 o 95.105  35.761  10.722    11.146  6.7900    16.192  14.264    15.368  96.540  40.690  107.871 41.642  -11.33104      58.22100 
1 1 1 10  -24 27 o 185.106 24.643  44.811    10.740  44.251    15.321  45.352    15.058  175.770 37.263  178.843 36.121  -3.072708      51.89662 
1 1 1 10  -24 28 o 223.259 20.720  63.632    11.040  66.949    13.428  56.713    19.396  226.335 24.990  194.849 42.436  31.48576       49.24741 
1 1 1 10  -23 0  o 353.978 15.229  153.666   12.984  172.014   19.159  138.079   17.658  371.742 21.438  332.611 22.116  39.13159       30.80122 
1 1 1 10  -23 1  o 96.199  26.852  11.986    6.4729  7.6934    7.5521  23.868    12.565  83.036  29.725  133.193 37.496  -50.15723      47.84882 
1 1 1 10  -23 2  o 170.409 24.111  36.808    9.6428  31.373    11.851  47.454    16.587  154.131 32.854  188.275 37.806  -34.14438      50.08642 
1 1 1 10  -23 3  o 343.217 21.790  146.274   17.962  144.491   20.628  151.866   36.529  339.451 25.355  334.134 46.544  5.317230       53.00224 
1 1 1 10  -23 4  o 138.968 20.882  24.313    6.7894  24.139    9.8534  24.471    9.3684  135.722 30.782  137.089 29.201  -1.367188      42.42932 
1 1 1 10  -23 5  o 202.979 20.663  51.256    9.9848  74.285    21.664  45.044    11.251  236.887 39.254  188.725 25.333  48.16170       46.71838 
1 1 1 10  -23 6  o 132.723 24.771  22.531    7.6454  14.010    15.146  25.444    8.8567  112.817 41.831  140.593 27.075  -27.77621      49.82863 
1 1 1 10  -23 7  o 135.162 21.159  23.015    6.6782  23.075    10.078  22.968    8.9170  132.640 31.871  133.064 28.608  -0.4241943     42.82730 
1 1 1 10  -23 8  o 421.874 17.942  218.398   18.232  229.739   27.744  209.778   24.188  428.384 26.963  410.562 24.515  17.82193       36.44125 
1 1 1 10  -23 9  o 419.596 23.634  218.590   23.844  218.590   23.844  0.0000    0.0000  419.596 23.634  ?       ?       0.000000       23.63373 
1 1 1 10  -23 10 o 240.784 14.398  70.893    8.3315  68.904    11.246  73.313    12.404  235.990 19.925  243.042 21.357  -7.051819      29.20790 
1 1 1 10  -23 11 o 262.892 15.394  84.614    9.7273  64.232    12.316  118.417   15.860  226.924 22.788  309.283 21.372  -82.35925      31.24217 
1 1 1 10  -23 12 o 203.217 22.505  51.597    10.856  0.0000    0.0000  51.597    10.856  ?       ?       203.217 22.505  0.000000       22.50471 
1 1 1 10  -23 13 o 397.137 17.840  193.620   17.061  189.143   22.268  199.983   26.550  390.001 23.763  398.974 27.736  -8.973114      36.52382 
1 1 1 10  -23 14 o 259.724 15.028  82.584    9.3829  91.713    13.190  73.232    13.350  272.255 20.212  242.182 23.113  30.07242       30.70389 
1 1 1 10  -23 15 o 308.394 20.931  117.815   15.492  117.815   15.492  0.0000    0.0000  308.394 20.931  ?       ?       0.000000       20.93116 
1 1 1 10  -23 16 o 129.227 19.601  20.993    5.9235  24.484    10.102  19.163    7.3123  136.484 31.324  121.809 25.676  14.67496       40.50277 
1 1 1 10  -23 17 o 376.417 18.833  174.720   17.061  169.787   29.508  177.197   20.910  362.521 34.117  377.107 23.077  -14.58551      41.18864 
1 1 1 10  -23 18 o 205.491 28.131  54.099    13.590  0.0000    0.0000  54.099    13.590  ?       ?       205.491 28.131  0.000000       28.13110 
1 1 1 10  -23 19 o 80.038  29.463  6.7536    7.4901  3.4298    11.065  9.5646    10.176  82.200  34.065  93.411  34.349  -11.21091      48.37661 
1 1 1 10  -23 20 o 233.673 19.407  67.926    10.849  81.561    14.161  48.552    16.881  254.604 23.297  189.198 38.274  65.40581       44.80677 
1 1 1 10  -23 21 o 244.561 17.803  74.125    10.439  72.733    14.951  75.450    14.583  238.604 26.395  243.670 25.150  -5.065887      36.45812 
1 1 1 10  -23 22 o 267.350 25.572  91.143    16.304  91.143    16.304  0.0000    0.0000  267.350 25.572  ?       ?       0.000000       25.57164 
1 1 1 10  -23 23 o 198.280 20.867  49.593    9.8394  53.300    12.572  43.732    15.806  203.203 26.240  177.690 37.996  25.51242       46.17625 
1 1 1 10  -23 24 o 332.054 17.437  136.962   13.930  147.574   17.625  119.305   22.736  342.276 21.437  300.165 31.860  42.11151       38.40054 
1 1 1 10  -23 25 o 354.523 25.948  161.883   22.055  0.0000    0.0000  161.883   22.055  ?       ?       354.523 25.948  0.000000       25.94825 
1 1 1 10  -23 26 o 236.119 22.634  71.258    12.745  72.967    17.943  69.517    18.106  232.131 32.941  225.480 34.344  6.651489       47.58796 
1 1 1 10  -23 27 o 157.425 25.759  32.709    9.4517  27.804    13.654  37.221    13.097  138.127 39.157  163.175 34.334  -25.04800      52.07787 
1 1 1 10  -23 28 o 199.329 29.199  53.435    13.635  53.435    13.635  0.0000    0.0000  199.329 29.199  ?       ?       0.000000       29.19931 
1 1 1 10  -23 29 o 228.658 19.605  66.420    10.718  61.951    12.755  77.160    19.774  217.661 24.709  233.697 36.219  -16.03537      43.84444 
1 1 1 10  -22 0  o 351.528 21.724  153.332   18.346  146.009   25.895  160.713   25.996  337.619 32.157  355.272 30.607  -17.65329      44.39426 
1 1 1 10  -22 1  o 400.472 19.833  197.762   19.116  178.976   24.659  226.053   30.261  377.405 27.247  422.742 29.842  -45.33701      40.41000 
1 1 1 10  -22 2  o 329.049 30.364  137.293   23.849  137.293   23.849  0.0000    0.0000  329.049 30.364  ?       ?       0.000000       30.36403 
1 1 1 10  -22 3  o 593.589 31.741  445.602   45.322  433.283   64.066  457.943   64.124  570.251 46.951  587.954 45.529  -17.70306      65.40130 
1 1 1 10  -22 4  o 229.406 14.627  64.368    8.0587  59.416    12.744  67.667    10.402  217.729 24.680  234.328 18.539  -16.59924      30.86700 
1 1 1 10  -22 5  o 499.814 31.339  315.056   37.626  0.0000    0.0000  315.056   37.626  ?       ?       499.814 31.339  0.000000       31.33945 
1 1 1 10  -22 6  o 209.464 16.864  53.910    8.4559  54.128    12.787  53.741    11.272  207.401 26.116  207.625 22.866  -0.2232666     34.71170 
1 1 1 10  -22 7  o 221.614 16.275  60.222    8.6466  69.085    12.889  52.970    11.659  235.729 22.938  205.865 23.903  29.86398       33.12870 
1 1 1 10  -22 8  f 177.697 26.919  39.999    11.187  39.999    11.187  0.0000    0.0000  177.697 26.919  ?       ?       0.000000       26.91889 
1 1 1 10  -22 9  o 398.916 17.464  194.732   16.779  194.782   25.537  194.694   22.257  395.322 26.918  396.779 23.338  -1.457397      35.62622 
1 1 1 10  -22 10 o 217.145 14.669  57.650    7.6448  35.429    9.8528  91.263    12.118  167.559 25.130  272.541 18.527  -104.9827      31.22179 
1 1 1 10  -22 11 o 193.219 22.752  46.573    10.410  0.0000    0.0000  46.573    10.410  ?       ?       193.219 22.752  0.000000       22.75175 
1 1 1 10  -22 12 o 132.801 21.316  22.188    6.6031  25.730    9.7591  19.197    8.9674  141.098 29.595  121.542 30.588  19.55680       42.56205 
1 1 1 10  -22 13 o 147.210 20.400  27.083    7.0555  22.231    10.259  31.436    9.7185  130.407 32.661  157.143 26.562  -26.73564      42.09868 
1 1 1 10  -22 14 f 182.320 19.113  41.169    8.2880  23.110    10.930  65.605    12.714  132.676 33.977  229.416 23.276  -96.73940      41.18520 
1 1 1 10  -22 15 o 232.125 21.892  66.962    12.123  65.239    13.757  72.952    25.647  227.962 25.430  231.265 47.526  -3.302338      53.90154 
1 1 1 10  -22 16 o 349.977 18.438  150.553   15.523  205.305   22.871  103.784   21.138  406.712 23.392  285.461 31.178  121.2509       38.97738 
1 1 1 10  -22 17 o 194.619 20.349  47.102    9.4201  32.872    14.912  56.552    12.152  156.364 39.497  212.253 24.142  -55.88956      46.29084 
1 1 1 10  -22 18 o 264.237 24.956  87.612    15.732  84.113    27.733  89.271    19.102  246.838 48.268  264.343 30.490  -17.50456      57.09164 
1 1 1 10  -22 19 o 420.618 20.431  218.783   20.685  236.682   28.729  199.517   29.806  433.328 27.605  395.195 31.500  38.13293       41.88456 
1 1 1 10  -22 20 o 187.577 21.253  44.070    9.4553  40.954    13.949  46.720    12.861  175.979 34.063  190.437 28.878  -14.45810      44.65681 
1 1 1 10  -22 21 o 145.395 33.356  28.206    11.459  28.206    11.459  0.0000    0.0000  145.395 33.356  ?       ?       0.000000       33.35558 
1 1 1 10  -22 22 o 212.227 19.810  56.218    10.033  81.079    16.404  41.361    12.681  251.732 27.435  177.588 30.686  74.14406       41.16218 
1 1 1 10  -22 23 o 216.512 20.091  58.678    10.382  64.414    13.407  50.087    16.408  224.752 25.139  192.178 36.703  32.57393       44.48705 
1 1 1 10  -22 24 o 266.400 58.648  110.985   36.696  0.0000    0.0000  110.985   36.696  ?       ?       266.400 58.648  0.000000       58.64803 
1 1 1 10  -22 25 o 88.600  30.546  9.6716    7.9233  19.352    11.568  1.1158    10.875  118.776 36.670  76.287  32.786  42.48946       49.18963 
1 1 1 10  -22 26 o 60.005  27.174  -3.5708   8.4671  -12.8170  11.438  7.6384    12.594  59.805  28.521  92.116  37.026  -32.31053      46.73737 
1 1 1 10  -22 27 f 158.313 32.888  34.461    12.159  34.461    12.159  0.0000    0.0000  158.313 32.888  ?       ?       0.000000       32.88824 
1 1 1 10  -22 28 o 188.755 22.265  45.871    9.9509  54.645    12.496  30.665    16.451  204.052 25.953  142.464 43.685  61.58815       50.81309 
1 1 1 10  -22 29 o 102.532 29.710  14.422    7.7779  16.407    9.7467  10.942    12.906  108.411 33.692  97.512  38.017  10.89902       50.79850 
1 1 1 10  -21 0  o 113.150 23.048  16.359    6.0821  10.754    8.1150  23.543    9.1873  93.941  30.909  134.754 29.093  -40.81219      42.44759 
1 1 1 10  -21 1  o 493.273 39.498  314.471   46.645  314.471   46.645  0.0000    0.0000  493.273 39.498  ?       ?       0.000000       39.49841 
1 1 1 10  -21 2  o 282.658 14.373  97.475    9.7760  105.305   15.070  91.785    12.846  291.947 21.532  273.006 19.621  18.94049       29.13098 
1 1 1 10  -21 3  o 191.079 14.442  44.664    6.6131  41.886    8.7213  48.423    10.144  183.880 19.966  197.447 21.634  -13.56746      29.43880 
1 1 1 10  -21 4  o 159.456 24.612  32.035    9.1703  0.0000    0.0000  32.035    9.1703  ?       ?       159.456 24.612  0.000000       24.61237 
1 1 1 10  -21 5  o 415.318 16.168  210.388   16.181  205.864   23.048  214.784   22.721  408.496 23.469  417.595 22.621  -9.098969      32.59629 
1 1 1 10  -21 6  o 555.586 21.203  378.696   28.388  364.421   37.423  398.043   43.566  541.372 28.735  563.820 32.139  -22.44788      43.11187 
1 1 1 10  -21 7  o 317.065 24.345  124.370   18.493  124.370   18.493  0.0000    0.0000  317.065 24.345  ?       ?       0.000000       24.34492 
1 1 1 10  -21 8  o 227.649 16.568  63.433    9.0436  76.768    13.474  52.500    12.200  249.164 22.646  205.033 25.175  44.13060       33.86129 
1 1 1 10  -21 9  f 404.894 19.828  200.841   19.323  151.756   30.492  233.781   24.979  345.309 37.160  435.521 23.848  -90.21146      44.15413 
1 1 1 10  -21 10 o 256.505 20.465  80.978    12.568  0.0000    0.0000  80.978    12.568  ?       ?       256.505 20.465  0.000000       20.46525 
1 1 1 10  -21 11 o 562.398 23.161  389.080   31.379  338.713   44.193  440.293   44.563  518.110 35.546  593.882 31.190  -75.77216      47.29029 
1 1 1 10  -21 12 f 187.451 17.537  43.210    7.8443  43.971    11.134  42.459    11.053  187.308 25.265  183.920 25.585  3.388184       35.95758 
1 1 1 10  -21 13 o 346.598 17.283  146.844   14.416  158.693   20.757  135.804   20.036  358.263 24.140  330.921 25.270  27.34271       34.94725 
1 1 1 10  -21 14 o 330.961 21.105  134.831   16.776  134.831   16.776  0.0000    0.0000  330.961 21.105  ?       ?       0.000000       21.10537 
1 1 1 10  -21 15 o 301.086 16.183  110.807   11.720  147.128   16.292  71.857    16.871  346.122 19.577  238.342 29.982  107.7804       35.80773 
1 1 1 10  -21 16 o 130.262 20.864  21.326    6.3400  15.667    9.6457  25.631    8.4125  110.746 33.348  141.904 25.492  -31.15784      41.97555 
1 1 1 10  -21 17 o 96.727  31.275  11.527    8.3262  0.0000    0.0000  11.527    8.3262  ?       ?       96.727  31.275  0.000000       31.27480 
1 1 1 10  -21 18 o 411.614 21.726  209.401   21.514  239.724   34.548  190.195   27.496  433.902 33.233  388.394 29.545  45.50812       44.46722 
1 1 1 10  -21 19 o 96.726  28.950  11.924    7.2855  10.824    9.7781  13.297    10.923  96.599  33.896  104.883 35.876  -8.283882      49.35562 
1 1 1 10  -21 20 o 618.390 37.890  496.824   56.296  496.824   56.296  0.0000    0.0000  618.390 37.890  ?       ?       0.000000       37.89000 
1 1 1 10  -21 21 o 514.326 22.885  329.068   28.345  334.965   39.499  322.807   40.700  511.659 32.138  500.703 33.869  10.95618       46.68997 
1 1 1 10  -21 22 o 109.646 27.870  15.746    7.3923  14.295    11.245  16.850    9.8100  107.111 36.405  113.194 33.523  -6.082664      49.48853 
1 1 1 10  -21 23 o 184.930 34.436  45.569    14.809  0.0000    0.0000  45.569    14.809  ?       ?       184.930 34.436  0.000000       34.43557 
1 1 1 10  -21 24 o 274.290 19.533  93.708    12.850  102.026   16.338  80.212    20.809  284.058 24.049  244.672 36.330  39.38594       43.56824 
1 1 1 10  -21 25 o 192.634 22.323  47.086    10.190  34.719    13.240  65.052    15.958  159.344 35.344  222.546 30.503  -63.20256      46.68639 
1 1 1 10  -21 26 o 76.795  33.107  0.9419    11.155  0.9419    11.155  0.0000    0.0000  76.795  33.107  ?       ?       0.000000       33.10669 
1 1 1 10  -21 27 o 231.411 19.147  67.307    10.602  56.023    12.672  93.629    19.354  207.642 25.835  265.490 30.765  -57.84782      40.17363 
1 1 1 10  -21 28 o 117.508 28.029  18.653    7.8399  7.0825    10.297  34.611    12.093  85.649  33.788  158.607 32.669  -72.95725      46.99907 
1 1 1 10  -21 29 o 263.500 32.280  94.644    20.107  0.0000    0.0000  94.644    20.107  ?       ?       263.500 32.280  0.000000       32.27985 
1 1 1 10  -21 30 o 199.564 22.017  51.411    10.432  44.990    15.201  57.125    14.341  176.802 36.812  205.267 29.810  -28.46475      47.36786 
1 1 1 10  -20 0  o 360.450 21.130  159.911   18.307  159.911   18.307  0.0000    0.0000  360.450 21.130  ?       ?       0.000000       21.12980 
1 1 1 10  -20 1  o 283.407 14.009  97.835    9.5555  96.175    12.453  100.212   14.901  280.046 18.523  285.039 21.819  -4.993286      28.62129 
1 1 1 10  -20 2  o 480.049 20.582  282.441   23.798  278.396   33.652  286.489   33.659  472.793 29.631  479.855 29.192  -7.062164      41.59593 
1 1 1 10  -20 3  o 524.770 27.104  340.671   34.223  0.0000    0.0000  340.671   34.223  ?       ?       524.770 27.104  0.000000       27.10430 
1 1 1 10  -20 4  o 304.489 14.407  112.838   10.560  117.587   13.856  106.257   16.312  310.013 18.599  293.530 23.207  16.48282       29.74034 
1 1 1 10  -20 5  o 485.479 20.484  288.357   23.955  268.630   33.767  308.342   33.988  464.886 30.251  499.056 28.326  -34.17068      41.44225 
1 1 1 10  -20 6  o 447.782 28.291  248.270   30.428  248.270   30.428  0.0000    0.0000  447.782 28.291  ?       ?       0.000000       28.29116 
1 1 1 10  -20 7  o 499.563 18.263  304.360   21.989  318.930   31.324  290.205   30.876  508.926 25.576  485.069 26.466  23.85703       36.80468 
1 1 1 10  -20 8  o 347.831 18.349  147.759   15.354  112.425   24.496  170.625   19.705  298.630 34.617  372.936 21.984  -74.30664      41.00720 
1 1 1 10  -20 9  o 117.509 29.792  17.712    8.4621  0.0000    0.0000  17.712    8.4621  ?       ?       117.509 29.792  0.000000       29.79188 
1 1 1 10  -20 10 o 460.017 25.512  260.681   28.223  249.767   39.864  271.650   39.963  445.146 37.440  465.148 35.863  -20.00208      51.84505 
1 1 1 10  -20 11 o 170.958 19.785  36.117    8.0152  22.924    12.256  45.976    10.595  133.251 36.857  192.401 23.282  -59.14935      43.59484 
1 1 1 10  -20 12 o 206.657 16.690  52.285    8.2560  51.909    11.610  52.669    11.742  204.399 23.984  205.885 24.078  -1.485840      33.98492 
1 1 1 10  -20 13 o 206.438 20.926  52.606    10.285  52.606    10.285  0.0000    0.0000  206.438 20.926  ?       ?       0.000000       20.92614 
1 1 1 10  -20 14 o 166.202 17.323  33.999    6.8490  54.440    11.430  22.549    8.5549  209.513 22.974  132.824 27.581  76.68959       35.89598 
1 1 1 10  -20 15 o 77.067  26.783  6.6315    6.0966  -0.7002   9.1225  12.549    8.1955  69.120  29.869  100.284 30.849  -31.16367      42.94011 
1 1 1 10  -20 16 o 278.180 22.458  95.577    14.954  0.0000    0.0000  95.577    14.954  ?       ?       278.180 22.458  0.000000       22.45776 
1 1 1 10  -20 17 o 179.377 18.234  39.693    7.7866  37.500    10.992  41.902    11.032  172.003 27.388  182.488 25.756  -10.48515      37.59575 
1 1 1 10  -20 18 o 202.105 17.303  50.231    8.3613  53.161    14.241  48.690    10.329  204.474 29.718  197.838 21.997  6.636749       36.97341 
1 1 1 10  -20 19 o 165.254 33.299  35.598    12.826  35.598    12.826  0.0000    0.0000  165.254 33.299  ?       ?       0.000000       33.29924 
1 1 1 10  -20 20 o 155.661 24.814  30.755    9.0124  39.362    12.781  22.244    12.710  174.276 31.539  129.897 38.076  44.37880       49.44134 
1 1 1 10  -20 21 o 125.798 23.878  20.244    6.9867  26.000    8.8531  10.741    11.376  142.130 26.783  99.126  36.340  43.00395       45.14350 
1 1 1 10  -20 22 o 468.735 32.943  281.854   37.042  0.0000    0.0000  281.854   37.042  ?       ?       468.735 32.943  0.000000       32.94278 
1 1 1 10  -20 23 f 81.323  28.148  7.7105    6.7309  19.028    10.917  0.7691    8.5493  119.809 35.333  68.947  29.335  50.86165       45.92367 
1 1 1 10  -20 24 o 415.060 29.850  220.900   29.711  220.466   50.657  221.127   36.683  388.573 55.580  408.390 37.629  -19.81705      67.11974 
1 1 1 10  -20 25 f 173.102 24.355  38.338    9.8971  20.420    11.856  79.520    17.974  122.809 36.971  246.880 30.827  -124.0714      48.13655 
1 1 1 10  -20 26 o 108.114 35.399  15.387    10.649  11.731    11.655  33.871    26.206  99.968  36.761  151.722 55.229  -51.75417      66.34487 
1 1 1 10  -20 27 o 226.001 18.540  63.939    10.027  69.415    12.035  51.507    18.132  234.119 21.533  190.301 40.698  43.81834       46.04351 
1 1 1 10  -20 28 o 113.496 35.064  17.755    10.574  0.0000    0.0000  17.755    10.574  ?       ?       113.496 35.064  0.000000       35.06441 
1 1 1 10  -20 29 o 252.914 26.545  83.714    15.967  70.042    27.240  90.869    19.707  206.936 53.971  259.062 32.203  -52.12598      62.84846 
1 1 1 10  -20 30 o 105.908 28.875  15.397    7.5845  8.4531    10.382  23.345    11.107  88.065  34.164  127.675 34.998  -39.61024      48.90817 
1 1 1 10  -20 31 o 159.017 26.706  33.912    9.8895  37.567    11.936  25.907    17.663  164.746 31.150  129.685 45.552  35.06100       55.18464 
1 1 1 10  -19 0  o 372.333 19.112  169.585   17.122  178.356   21.811  155.502   27.639  380.479 23.865  351.928 32.912  28.55109       40.65359 
1 1 1 10  -19 1  o 233.173 16.615  66.462    9.2920  63.374    14.875  68.439    11.899  225.079 27.977  235.739 21.132  -10.65909      35.06043 
1 1 1 10  -19 2  o 255.355 27.214  81.099    16.519  0.0000    0.0000  81.099    16.519  ?       ?       255.355 27.214  0.000000       27.21376 
1 1 1 10  -19 3  o 668.328 34.355  556.489   55.246  572.761   78.162  540.245   78.096  667.648 48.830  647.075 50.388  20.57251       70.16642 
1 1 1 10  -19 4  o 135.999 18.226  22.896    5.8336  17.391    8.1034  28.818    8.4048  116.600 28.926  151.751 23.717  -35.15012      37.40601 
1 1 1 10  -19 5  o 653.701 38.713  535.469   60.823  535.469   60.823  0.0000    0.0000  653.701 38.713  ?       ?       0.000000       38.71308 
1 1 1 10  -19 6  o 443.679 24.215  241.461   25.840  239.539   29.728  247.402   52.261  440.701 28.087  437.963 50.341  2.737396       57.64615 
1 1 1 10  -19 7  o 298.924 14.238  108.591   10.246  97.854    16.038  115.994   13.317  281.988 23.780  308.370 17.966  -26.38229      29.80336 
1 1 1 10  -19 8  o 679.352 30.660  569.744   50.157  613.018   114.703 559.514   55.772  672.953 71.704  671.222 34.533  1.730774       79.58620 
1 1 1 10  -19 9  o 133.811 24.414  22.557    7.5964  18.398    11.550  25.728    10.085  121.018 36.502  141.957 30.345  -20.93874      47.46806 
1 1 1 10  -19 10 o 289.625 20.085  102.648   13.957  113.918   20.150  92.253    19.352  303.374 27.820  272.189 29.943  31.18503       40.87233 
1 1 1 10  -19 11 o 351.532 18.966  150.825   16.036  154.042   20.502  145.753   25.738  354.084 24.128  342.266 31.502  11.81793       39.68011 
1 1 1 10  -19 12 o 318.288 22.284  124.311   17.015  124.311   17.015  0.0000    0.0000  318.288 22.284  ?       ?       0.000000       22.28403 
1 1 1 10  -19 13 o 412.039 20.856  207.653   20.680  301.563   37.280  165.913   24.854  492.889 31.494  366.094 28.341  126.7953       42.36856 
1 1 1 10  -19 14 o 197.366 17.875  47.788    8.4251  49.497    13.835  46.781    10.622  198.172 29.843  194.214 23.105  3.957397       37.74218 
1 1 1 10  -19 15 o 339.121 28.598  142.867   23.196  0.0000    0.0000  142.867   23.196  ?       ?       339.121 28.598  0.000000       28.59823 
1 1 1 10  -19 16 o 527.055 25.449  342.388   32.287  339.195   41.409  347.339   51.564  520.900 33.099  522.268 41.229  -1.367676      52.87135 
1 1 1 10  -19 17 o 139.607 21.983  24.431    7.1646  36.689    11.516  16.691    9.1513  169.904 29.122  114.111 31.955  55.79326       43.23491 
1 1 1 10  -19 18 o 91.191  31.145  9.6480    8.2317  9.6480    8.2317  0.0000    0.0000  91.191  31.145  ?       ?       0.000000       31.14476 
1 1 1 10  -19 19 o 55.134  25.341  -5.4452   7.7221  -10.4844  9.0145  8.4468    14.967  54.211  25.700  102.774 40.676  -48.56366      48.11474 
1 1 1 10  -19 20 o 191.003 19.799  45.195    8.9976  34.158    13.431  54.180    12.119  161.285 35.461  207.971 24.614  -46.68576      43.16609 
1 1 1 10  -19 21 o 101.687 34.739  12.385    10.241  0.0000    0.0000  12.385    10.241  ?       ?       101.687 34.739  0.000000       34.73862 
1 1 1 10  -19 22 o 210.633 20.170  55.103    10.131  49.521    15.063  59.715    13.691  195.002 33.182  217.163 26.674  -22.16125      42.57415 
1 1 1 10  -19 23 o 285.823 17.203  100.537   11.816  71.600    18.524  120.388   15.343  234.528 33.681  311.651 20.506  -77.12285      39.43256 
1 1 1 10  -19 24 o 170.021 22.386  36.489    8.9656  32.462    11.120  43.970    15.156  157.429 30.358  181.434 35.872  -24.00557      46.99363 
1 1 1 10  -19 25 o 228.357 25.982  66.478    14.070  66.478    14.070  0.0000    0.0000  228.357 25.982  ?       ?       0.000000       25.98203 
1 1 1 10  -19 26 o 94.861  29.931  11.584    7.6623  12.218    11.153  11.017    10.545  100.808 36.119  96.923  35.069  3.885834       50.34277 
1 1 1 10  -19 27 o 217.129 19.932  59.231    10.332  55.996    12.738  65.452    17.664  208.326 25.884  220.463 34.302  -12.13658      42.97219 
1 1 1 10  -19 28 o 161.915 37.521  36.946    14.380  0.0000    0.0000  36.946    14.380  ?       ?       161.915 37.521  0.000000       37.52097 
1 1 1 10  -19 29 o 168.777 22.507  36.693    8.9425  36.893    11.076  36.320    15.156  166.177 28.641  158.314 39.724  7.862610       48.97280 
1 1 1 10  -19 30 o 54.682  24.958  -3.7022   7.3184  -5.4075   9.6431  -1.3859   11.239  61.318  28.232  72.317  32.135  -10.99968      42.77465 
1 1 1 10  -19 31 o 107.018 37.167  15.886    11.739  15.886    11.739  0.0000    0.0000  107.018 37.167  ?       ?       0.000000       37.16680 
1 1 1 10  -18 0  o 765.401 28.180  721.844   51.985  633.815   79.554  787.442   68.675  704.453 47.047  794.496 35.896  -90.04315      59.17699 
1 1 1 10  -18 1  o 373.308 25.462  171.466   22.810  0.0000    0.0000  171.466   22.810  ?       ?       373.308 25.462  0.000000       25.46206 
1 1 1 10  -18 2  o 355.947 18.041  154.393   15.452  140.160   24.684  163.565   19.816  336.042 30.767  365.441 22.570  -29.39941      38.15776 
1 1 1 10  -18 3  o 381.836 17.176  177.401   15.793  162.571   22.157  192.714   22.515  363.763 25.389  396.643 23.619  -32.88037      34.67704 
1 1 1 10  -18 4  o 226.647 21.452  63.106    11.599  53.093    13.986  85.157    20.756  206.155 28.893  260.710 33.769  -54.55409      44.44251 
1 1 1 10  -18 5  o 265.229 26.816  86.901    16.935  86.901    16.935  0.0000    0.0000  265.229 26.816  ?       ?       0.000000       26.81583 
1 1 1 10  -18 6  o 524.211 22.679  335.451   28.634  280.348   40.104  392.753   40.897  475.332 35.197  564.969 30.092  -89.63696      46.30730 
1 1 1 10  -18 7  o 74.201  22.637  6.7281    4.4244  6.8032    5.8318  6.6263    6.7915  77.384  26.218  79.210  28.207  -1.826141      38.50968 
1 1 1 10  -18 8  o 757.914 42.365  717.898   77.210  0.0000    0.0000  717.898   77.210  ?       ?       757.914 42.365  0.000000       42.36477 
1 1 1 10  -18 9  o 200.918 14.810  49.185    7.1335  42.838    9.9736  55.834    10.207  186.183 22.654  213.369 20.050  -27.18553      30.25249 
1 1 1 10  -18 10 o 69.420  25.059  4.9176    5.3801  12.333    7.1089  -5.0238   8.2310  99.133  28.304  58.439  26.594  40.69343       38.83772 
1 1 1 10  -18 11 o 650.676 38.056  526.757   59.520  526.757   59.520  0.0000    0.0000  650.676 38.056  ?       ?       0.000000       38.05555 
1 1 1 10  -18 12 o 161.912 19.626  32.341    7.5153  34.330    11.392  30.808    10.000  164.812 29.724  156.397 27.487  8.414474       40.48539 
1 1 1 10  -18 13 o 116.097 25.975  17.134    7.0980  18.721    10.334  15.716    9.7663  121.336 33.950  112.079 33.512  9.256393       47.70327 
1 1 1 10  -18 14 o 724.203 54.240  676.869   94.145  0.0000    0.0000  676.869   94.145  ?       ?       724.203 54.240  0.000000       54.24035 
1 1 1 10  -18 15 o 270.157 18.120  89.169    11.750  76.962    18.090  98.076    15.453  247.965 30.885  282.426 22.859  -34.46036      38.42470 
1 1 1 10  -18 16 o 526.584 28.288  342.420   35.831  363.984   50.484  320.532   50.862  537.519 39.172  502.502 42.318  35.01712       57.66509 
1 1 1 10  -18 17 o 306.270 18.310  114.666   13.476  111.532   16.995  119.975   22.120  300.798 23.591  310.148 29.912  -9.350311      38.09558 
1 1 1 10  -18 18 o 89.688  33.355  7.9226    9.6433  7.9226    9.6433  0.0000    0.0000  89.688  33.355  ?       ?       0.000000       33.35520 
1 1 1 10  -18 19 o 239.112 18.037  70.127    10.336  69.080    13.249  71.754    16.519  235.998 23.569  238.892 29.251  -2.894409      37.56538 
1 1 1 10  -18 20 o 390.809 21.282  187.886   20.004  190.866   31.338  185.837   25.987  388.500 33.746  386.011 28.078  2.488525       43.89935 
1 1 1 10  -18 21 o 211.809 30.718  57.216    15.250  0.0000    0.0000  57.216    15.250  ?       ?       211.809 30.718  0.000000       30.71806 
1 1 1 10  -18 22 o 279.505 17.099  95.889    11.483  92.672    13.929  102.713   20.285  273.526 21.261  284.614 29.971  -11.08752      36.74637 
1 1 1 10  -18 23 o 339.445 21.472  142.839   17.506  156.788   25.794  130.927   23.836  350.992 30.750  320.283 31.222  30.70886       43.82190 
1 1 1 10  -18 24 o 169.697 28.608  37.182    11.304  37.182    11.304  0.0000    0.0000  169.697 28.608  ?       ?       0.000000       28.60788 
1 1 1 10  -18 25 o 382.198 19.512  180.889   17.945  172.832   24.113  190.888   26.864  369.194 27.246  386.893 28.971  -17.69974      39.76960 
1 1 1 10  -18 26 o 251.229 17.069  78.055    10.291  77.929    14.112  78.197    15.040  248.256 23.838  247.892 25.494  0.3634491      34.90233 
1 1 1 10  -18 27 o 339.589 31.174  150.659   25.273  0.0000    0.0000  150.659   25.273  ?       ?       339.589 31.174  0.000000       31.17410 
1 1 1 10  -18 28 o 141.582 26.701  26.407    8.7922  19.183    11.664  35.915    13.381  118.201 36.876  161.317 35.337  -43.11660      51.07407 
1 1 1 10  -18 29 o 57.974  25.546  -1.1378   6.9588  -0.5776   8.8343  -2.0536   11.296  66.246  28.999  72.047  32.103  -5.801468      43.26157 
1 1 1 10  -18 30 o 146.646 32.979  29.909    11.392  29.909    11.392  0.0000    0.0000  146.646 32.979  ?       ?       0.000000       32.97931 
1 1 1 10  -18 31 o 166.914 23.629  36.472    9.2558  32.087    11.566  44.282    15.436  151.280 32.628  174.637 37.715  -23.35699      49.86988 
1 1 1 10  -18 32 o 49.671  23.393  -6.6904   7.2437  -6.9925   9.7789  -6.3230   10.783  59.347  27.702  63.630  29.493  -4.282982      40.46260 
1 1 1 10  -17 0  o 547.360 32.169  370.217   42.323  0.0000    0.0000  370.217   42.323  ?       ?       547.360 32.169  0.000000       32.16921 
1 1 1 10  -17 1  o 71.333  25.258  5.4064    5.4389  -10.3226  7.6491  21.492    7.7353  48.580  23.211  130.482 25.470  -81.90245      34.45923 
1 1 1 10  -17 2  o 595.449 24.348  433.102   34.928  432.625   49.386  433.579   49.407  591.538 34.734  592.202 34.709  -0.6638794     49.10361 
1 1 1 10  -17 3  o 280.727 14.837  95.742    10.020  99.550    13.982  91.722    14.366  285.471 20.423  273.703 21.924  11.76779       29.96271 
1 1 1 10  -17 4  o 509.727 25.950  317.834   31.829  317.834   31.829  0.0000    0.0000  509.727 25.950  ?       ?       0.000000       25.95012 
1 1 1 10  -17 5  o 483.377 22.933  285.012   26.687  283.861   34.072  286.840   42.925  480.769 29.497  480.875 37.265  -0.1061707     47.52608 
1 1 1 10  -17 6  o 180.710 18.385  40.030    7.9096  27.160    10.809  54.866    11.605  146.145 31.560  211.082 23.152  -64.93716      39.14155 
1 1 1 10  -17 7  o 701.795 39.249  610.464   66.235  0.0000    0.0000  610.464   66.235  ?       ?       701.795 39.249  0.000000       39.24906 
1 1 1 10  -17 8  f 534.630 20.842  347.872   26.850  335.244   35.310  365.184   41.343  523.081 28.064  544.956 31.559  -21.87488      42.23222 
1 1 1 10  -17 9  f 731.476 36.764  661.097   64.715  641.590   91.470  680.649   91.573  711.433 53.651  733.904 52.020  -22.47125      74.72953 
1 1 1 10  -17 10 o 1178.92 90.007  1900.69   254.241 1900.69   254.241 0.0000    0.0000  1178.92 90.007  ?       ?       0.000000       90.00739 
1 1 1 10  -17 11 o 320.969 13.637  124.959   10.543  163.184   15.322  90.585    14.530  366.367 17.372  271.942 22.327  94.42566       28.28983 
1 1 1 10  -17 12 o 537.078 24.158  352.316   31.244  370.750   40.034  323.592   49.974  549.156 30.314  509.068 41.009  40.08820       50.99648 
1 1 1 10  -17 13 o 551.240 41.595  379.935   54.948  0.0000    0.0000  379.935   54.948  ?       ?       551.240 41.595  0.000000       41.59533 
1 1 1 10  -17 14 o 673.655 30.632  558.486   49.688  580.600   79.397  544.249   63.705  677.046 48.904  660.494 40.140  16.55188       63.26759 
1 1 1 10  -17 15 o 188.834 18.487  43.744    8.3203  40.380    11.648  47.248    11.889  179.512 27.773  194.900 25.908  -15.38756      37.98098 
1 1 1 10  -17 16 o 696.680 31.658  599.806   53.108  592.967   84.619  604.250   68.216  679.560 51.971  693.926 40.900  -14.36591      66.13497 
1 1 1 10  -17 17 o 433.614 34.725  234.847   36.048  234.847   36.048  0.0000    0.0000  433.614 34.725  ?       ?       0.000000       34.72513 
1 1 1 10  -17 18 o 469.136 20.474  269.102   23.133  281.737   32.431  256.014   33.006  477.324 28.269  454.138 30.277  23.18613       41.42272 
1 1 1 10  -17 19 o 188.306 20.300  43.798    9.0829  41.040    13.192  46.284    12.524  179.369 31.620  191.804 27.860  -12.43507      42.14254 
1 1 1 10  -17 20 o 318.067 30.673  126.856   23.262  0.0000    0.0000  126.856   23.262  ?       ?       318.067 30.673  0.000000       30.67300 
1 1 1 10  -17 21 o 346.492 17.995  146.987   15.001  142.231   20.780  152.165   21.679  338.393 25.626  349.989 25.839  -11.59650      36.39162 
1 1 1 10  -17 22 o 73.395  27.312  5.2636    6.4674  4.0232    9.3150  6.4180    8.9864  79.042  31.818  83.739  31.966  -4.696823      45.10202 
1 1 1 10  -17 23 o 360.748 32.175  165.710   27.728  165.710   27.728  0.0000    0.0000  360.748 32.175  ?       ?       0.000000       32.17469 
1 1 1 10  -17 24 o 444.863 22.495  245.749   24.081  236.224   30.218  262.325   39.865  432.085 29.138  449.179 37.091  -17.09424      47.16752 
1 1 1 10  -17 25 o 496.623 22.290  306.795   26.657  309.138   36.685  304.174   38.800  491.762 31.058  485.794 33.284  5.967682       45.52389 
1 1 1 10  -17 26 o 143.846 30.324  27.320    10.198  0.0000    0.0000  27.320    10.198  ?       ?       143.846 30.324  0.000000       30.32374 
1 1 1 10  -17 27 o 144.113 24.689  26.818    8.2812  26.374    11.357  27.322    12.101  139.465 34.035  141.463 35.494  -1.997269      49.17560 
1 1 1 10  -17 28 o 104.513 28.628  14.552    7.4352  5.1701    9.3736  30.471    12.210  80.049  32.023  149.047 34.600  -68.99847      47.14427 
1 1 1 10  -17 29 o 161.454 33.960  35.894    12.817  35.894    12.817  0.0000    0.0000  161.454 33.960  ?       ?       0.000000       33.96046 
1 1 1 10  -17 30 o 230.554 17.765  66.644    9.8118  68.625    11.587  61.622    18.447  232.358 20.877  208.663 38.019  23.69504       43.37419 
1 1 1 10  -17 31 o 300.227 20.973  114.865   15.106  117.331   21.012  112.226   21.733  295.716 29.839  287.184 31.883  8.532837       43.66816 
1 1 1 10  -17 32 o 176.026 39.095  45.885    16.182  0.0000    0.0000  45.885    16.182  ?       ?       176.026 39.095  0.000000       39.09471 
1 1 1 10  -16 0  o 455.124 18.089  251.762   19.837  237.546   26.031  271.452   30.634  440.785 24.559  470.660 27.074  -29.87482      36.55314 
1 1 1 10  -16 1  o 430.709 18.559  225.539   19.253  219.090   34.420  228.476   23.227  420.927 34.164  432.829 22.303  -11.90234      40.79932 
1 1 1 10  -16 2  o 258.264 16.849  81.195    10.448  71.861    13.206  96.815    17.084  241.995 22.875  280.725 25.484  -38.73042      34.24517 
1 1 1 10  -16 3  o 736.409 53.748  685.091   94.900  685.091   94.900  0.0000    0.0000  736.409 53.748  ?       ?       0.000000       53.74843 
1 1 1 10  -16 4  o 226.108 15.785  62.229    8.5625  62.605    10.855  61.609    13.932  226.217 20.084  223.324 26.346  2.893326       33.12811 
1 1 1 10  -16 5  o 651.753 24.567  517.794   38.587  416.768   54.352  620.459   54.791  580.227 39.027  711.189 31.993  -130.9621      50.46486 
1 1 1 10  -16 6  o 416.953 22.099  211.853   22.166  0.0000    0.0000  211.853   22.166  ?       ?       416.953 22.099  0.000000       22.09933 
1 1 1 10  -16 7  o 176.938 18.124  38.354    7.6329  31.532    10.794  45.178    10.795  158.242 29.333  191.260 23.899  -33.01781      37.83665 
1 1 1 10  -16 8  o 475.333 18.491  274.438   21.180  253.596   32.412  289.969   27.979  454.648 29.692  487.633 23.839  -32.98550      38.07740 
1 1 1 10  -16 9  o 654.747 37.449  529.268   58.949  529.268   58.949  0.0000    0.0000  654.747 37.449  ?       ?       0.000000       37.44894 
1 1 1 10  -16 10 o 75.675  29.633  4.1823    7.8691  1.3169    11.040  7.1412    11.219  80.350  33.717  92.684  35.632  -12.33385      49.05547 
1 1 1 10  -16 11 o 523.434 23.879  334.162   30.097  377.414   48.313  306.732   38.474  552.698 36.410  499.359 32.083  53.33884       48.52834 
1 1 1 10  -16 12 o 476.193 24.099  276.813   27.615  273.151   56.025  277.989   31.739  464.291 50.810  476.352 27.718  -12.06122      57.87909 
1 1 1 10  -16 13 o 375.244 20.731  171.630   18.708  0.0000    0.0000  171.630   18.708  ?       ?       375.244 20.731  0.000000       20.73076 
1 1 1 10  -16 14 o 267.866 16.662  87.342    10.722  84.424    13.681  91.988    17.262  262.551 21.779  273.234 26.501  -10.68320      34.30173 
1 1 1 10  -16 15 o 261.325 14.630  83.001    9.1935  85.160    12.934  80.797    13.070  263.865 20.464  256.839 21.269  7.025635       29.51479 
1 1 1 10  -16 16 o 747.413 43.469  700.543   78.099  700.543   78.099  0.0000    0.0000  747.413 43.469  ?       ?       0.000000       43.46935 
1 1 1 10  -16 17 o 100.694 22.361  12.845    5.2943  17.851    7.2280  7.0509    7.7765  118.531 25.977  83.001  30.104  35.52989       39.76295 
1 1 1 10  -16 18 o 209.370 16.862  53.601    8.4510  57.055    10.890  48.372    13.399  215.275 21.229  196.253 29.166  19.02162       36.07428 
1 1 1 10  -16 19 o 190.484 23.431  45.063    10.548  0.0000    0.0000  45.063    10.548  ?       ?       190.484 23.431  0.000000       23.43068 
1 1 1 10  -16 20 o 254.792 15.324  79.182    9.3824  81.438    11.410  74.472    16.488  257.819 18.453  243.959 28.532  13.85966       33.97952 
1 1 1 10  -16 21 o 131.084 20.753  21.525    6.3491  26.490    8.6062  15.595    9.4047  144.587 25.591  110.767 32.828  33.82001       41.62476 
1 1 1 10  -16 22 o 184.541 23.399  42.563    10.191  42.563    10.191  0.0000    0.0000  184.541 23.399  ?       ?       0.000000       23.39854 
1 1 1 10  -16 23 o 175.293 22.165  38.421    9.1707  29.659    11.373  54.710    15.506  150.853 32.207  206.296 32.184  -55.44305      45.53184 
1 1 1 10  -16 24 o 475.900 22.978  280.999   26.322  281.051   33.127  280.911   43.353  472.044 29.211  464.240 39.043  7.803986       48.76083 
1 1 1 10  -16 25 o 320.729 33.367  132.855   25.460  0.0000    0.0000  132.855   25.460  ?       ?       320.729 33.367  0.000000       33.36718 
1 1 1 10  -16 26 o 205.193 18.471  52.275    9.0525  60.602    14.494  46.949    11.591  217.256 28.306  191.904 25.662  25.35168       38.20678 
1 1 1 10  -16 27 o 115.009 26.384  17.348    7.1697  18.303    9.0141  15.703    11.829  117.134 31.284  110.595 37.341  6.539215       48.71396 
1 1 1 10  -16 28 o 115.742 29.700  17.924    8.3395  3.5180    10.453  43.151    13.832  79.763  33.087  179.228 33.189  -99.46509      46.86408 
1 1 1 10  -16 29 o 406.831 24.606  211.407   24.055  218.724   26.663  179.405   55.762  411.569 26.983  310.314 75.222  101.2547       79.91536 
1 1 1 10  -16 30 o 113.313 28.630  17.411    7.8340  12.858    10.790  22.487    11.392  100.153 35.565  126.240 35.760  -26.08627      50.43466 
1 1 1 10  -16 31 o 187.298 38.272  50.467    16.721  0.0000    0.0000  50.467    16.721  ?       ?       187.298 38.272  0.000000       38.27238 
1 1 1 10  -16 32 o 85.759  29.752  9.4327    7.5217  17.956    10.148  -0.9599   11.205  112.259 34.288  72.269  32.102  39.99063       46.97037 
1 1 1 10  -16 33 o 133.941 26.374  24.296    8.2250  16.992    10.637  35.158    12.971  109.033 35.357  155.815 35.303  -46.78143      49.96355 
1 1 1 10  -15 0  o 300.028 19.272  109.677   13.886  111.731   19.710  107.653   19.566  301.434 27.383  295.768 27.724  5.665894       38.96722 
1 1 1 10  -15 1  o 909.921 35.620  1018.27   78.099  1039.36   110.483 997.217   110.413 910.932 50.435  891.523 51.518  19.40887       72.09556 
1 1 1 10  -15 2  o 139.613 28.300  24.618    9.2116  24.618    9.2116  0.0000    0.0000  139.613 28.300  ?       ?       0.000000       28.29963 
1 1 1 10  -15 3  o 765.129 26.020  713.699   47.994  756.212   67.903  671.259   67.843  784.140 35.964  737.800 38.218  46.33954       52.47929 
1 1 1 10  -15 4  o 98.210  21.783  12.171    5.0295  2.8787    6.8315  23.168    7.4319  68.578  27.370  136.168 23.453  -67.59047      36.04395 
1 1 1 10  -15 5  o 1064.29 58.357  1430.19   149.372 0.0000    0.0000  1430.19   149.372 ?       ?       1064.29 58.357  0.000000       58.35706 
1 1 1 10  -15 6  f 706.216 28.103  608.985   47.820  595.126   67.547  622.910   67.708  693.880 40.498  710.287 39.641  -16.40710      56.67032 
1 1 1 10  -15 7  o 205.445 15.900  51.415    7.8249  56.685    12.445  47.970    10.063  214.532 24.464  197.635 21.433  16.89677       32.52528 
1 1 1 10  -15 8  o 602.365 26.795  442.854   38.870  440.586   43.171  452.565   89.326  600.014 29.897  594.523 63.202  5.491089       69.91608 
1 1 1 10  -15 9  f 746.382 53.945  700.902   96.550  700.902   96.550  0.0000    0.0000  746.382 53.945  ?       ?       0.000000       53.94491 
1 1 1 10  -15 10 o 200.503 14.244  48.900    6.8501  62.915    10.168  37.254    9.2692  227.018 18.719  173.656 22.648  53.36188       29.38237 
1 1 1 10  -15 11 o 750.543 29.674  689.057   53.663  676.426   75.875  701.700   75.908  738.429 42.743  752.509 41.949  -14.08032      59.88885 
1 1 1 10  -15 12 o 127.085 29.726  20.514    8.9570  0.0000    0.0000  20.514    8.9570  ?       ?       127.085 29.726  0.000000       29.72614 
1 1 1 10  -15 13 o 283.241 16.733  97.566    11.391  100.220   18.182  95.852    14.615  285.475 26.691  280.006 21.792  5.469025       34.45679 
1 1 1 10  -15 14 o 312.948 15.173  118.907   11.430  120.650   16.180  117.171   16.147  314.344 21.449  309.709 21.734  4.634613       30.53565 
1 1 1 10  -15 15 o 685.698 50.164  593.084   82.469  593.084   82.469  0.0000    0.0000  685.698 50.164  ?       ?       0.000000       50.16408 
1 1 1 10  -15 16 o 153.243 14.641  28.707    5.3508  21.363    8.0802  34.443    7.1409  129.938 26.653  167.518 17.936  -37.57994      32.12548 
1 1 1 10  -15 17 f 469.023 21.933  268.485   24.767  271.285   31.508  263.957   40.064  469.889 27.900  460.689 36.316  9.200378       45.79591 
1 1 1 10  -15 18 o 324.482 22.363  128.994   17.412  0.0000    0.0000  128.994   17.412  ?       ?       324.482 22.363  0.000000       22.36301 
1 1 1 10  -15 19 o 618.284 25.481  469.177   37.953  461.997   45.931  484.631   67.385  611.007 31.241  617.477 45.522  -6.470093      55.21128 
1 1 1 10  -15 20 o 559.843 26.574  386.246   35.814  431.483   57.397  357.403   45.831  583.749 40.988  534.073 35.751  49.67609       54.38864 
1 1 1 10  -15 21 o 66.160  26.551  2.6623    6.4653  -0.1080   8.2004  7.2131    10.510  66.698  28.564  90.127  34.529  -23.42883      44.81215 
1 1 1 10  -15 22 o 330.222 23.502  134.736   18.614  134.736   18.614  0.0000    0.0000  330.222 23.502  ?       ?       0.000000       23.50232 
1 1 1 10  -15 23 o 138.630 23.791  24.333    7.6760  19.370    10.326  30.463    11.476  122.058 33.857  153.204 32.058  -31.14601      46.62649 
1 1 1 10  -15 24 o 112.932 29.396  16.579    8.0914  0.0024    13.407  26.076    10.148  84.022  36.260  141.508 30.596  -57.48530      47.44359 
1 1 1 10  -15 25 o 90.446  30.666  9.7978    7.9786  -1.4305   12.673  17.170    10.269  79.292  34.721  114.744 34.376  -35.45203      48.85968 
1 1 1 10  -15 26 o 365.731 18.453  165.065   16.241  154.335   26.919  171.206   20.365  345.728 32.637  370.339 22.889  -24.61078      39.86303 
1 1 1 10  -15 27 o 123.073 24.098  19.575    6.9038  17.614    8.3155  23.927    12.386  115.329 29.690  132.648 37.186  -17.31854      47.58451 
1 1 1 10  -15 28 o 163.116 25.356  34.348    9.6609  34.348    9.6609  0.0000    0.0000  163.116 25.356  ?       ?       0.000000       25.35559 
1 1 1 10  -15 29 o 149.740 24.213  29.052    8.4545  26.199    11.812  32.049    12.106  137.462 35.384  153.069 33.677  -15.60672      48.84835 
1 1 1 10  -15 30 o 125.941 28.471  21.400    8.4527  18.349    11.536  24.937    12.421  115.038 36.777  132.415 37.281  -17.37759      52.36794 
1 1 1 10  -15 31 o 59.640  26.736  -2.3273   7.9623  2.4197    14.002  -4.5960   9.6797  85.356  36.945  62.608  28.624  22.74870       46.73658 
1 1 1 10  -15 32 f 132.380 26.919  23.735    8.3099  23.408    11.631  24.077    11.877  126.807 36.203  128.408 36.560  -1.601509      51.45185 
1 1 1 10  -15 33 o 62.771  26.519  1.5976    6.9040  2.5125    9.2145  0.4267    10.424  72.096  30.556  71.891  31.485  0.2051086      43.87465 
1 1 1 10  -14 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 5  o 728.357 28.852  647.556   50.634  655.674   71.621  639.445   71.593  728.886 40.864  719.580 41.385  9.305420       58.16035 
1 1 1 10  -14 6  o 620.487 31.531  471.261   47.079  442.097   66.558  500.462   66.601  596.044 46.624  635.511 43.674  -39.46698      63.88466 
1 1 1 10  -14 7  o 683.026 25.263  568.084   41.586  530.276   54.704  619.846   64.008  657.364 34.591  709.872 37.482  -52.50800      51.00426 
1 1 1 10  -14 8  o 1014.76 73.570  1327.53   179.013 1327.53   179.013 0.0000    0.0000  1014.76 73.570  ?       ?       0.000000       73.57020 
1 1 1 10  -14 9  o 417.506 17.568  211.560   17.668  288.901   27.712  158.586   22.934  487.029 23.639  359.987 26.576  127.0421       35.56813 
1 1 1 10  -14 10 o 347.421 27.849  147.996   23.163  147.996   23.163  0.0000    0.0000  347.421 27.849  ?       ?       0.000000       27.84882 
1 1 1 10  -14 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -14 17 o 401.093 30.440  198.334   29.256  0.0000    0.0000  198.334   29.256  ?       ?       401.093 30.440  0.000000       30.43954 
1 1 1 10  -14 18 o 501.523 26.113  308.292   31.509  331.203   64.514  301.114   36.109  508.098 53.390  494.306 30.405  13.79166       61.44036 
1 1 1 10  -14 19 o 236.365 14.438  67.985    8.1998  78.361    11.596  57.607    11.597  253.110 19.118  216.169 22.552  36.94145       29.56496 
1 1 1 10  -14 20 o 497.106 26.832  304.304   32.083  301.172   45.025  307.536   45.728  489.526 38.405  494.600 38.601  -5.073883      54.45140 
1 1 1 10  -14 21 o 513.560 39.551  333.899   48.660  333.899   48.660  0.0000    0.0000  513.560 39.551  ?       ?       0.000000       39.55079 
1 1 1 10  -14 22 o 444.397 21.843  242.561   23.363  229.984   29.492  263.752   38.281  430.074 28.566  457.478 34.925  -27.40372      45.11927 
1 1 1 10  -14 23 o 272.648 17.625  91.112    11.539  81.841    14.347  108.098   19.419  256.838 23.394  293.988 27.686  -37.15002      36.24680 
1 1 1 10  -14 24 o 528.049 32.307  352.577   40.989  0.0000    0.0000  352.577   40.989  ?       ?       528.049 32.307  0.000000       32.30670 
1 1 1 10  -14 25 o 352.866 19.421  153.545   16.481  163.609   25.841  146.643   21.399  359.108 30.082  341.920 26.121  17.18817       39.83990 
1 1 1 10  -14 26 o 285.762 17.861  100.714   12.260  104.449   14.979  93.133    21.341  289.639 21.576  267.592 33.785  22.04758       40.08728 
1 1 1 10  -14 27 o 125.551 27.112  20.608    7.9772  20.608    7.9772  0.0000    0.0000  125.551 27.112  ?       ?       0.000000       27.11217 
1 1 1 10  -14 28 f 156.240 20.582  30.849    7.5750  26.177    10.436  36.051    11.012  139.757 31.667  165.998 28.504  -26.24121      42.60615 
1 1 1 10  -14 29 o 91.485  26.243  10.980    6.0975  9.0218    7.1901  15.994    11.507  85.551  29.110  109.982 36.826  -24.43189      46.94176 
1 1 1 10  -14 30 o 162.998 37.808  37.690    14.589  0.0000    0.0000  37.690    14.589  ?       ?       162.998 37.808  0.000000       37.80765 
1 1 1 10  -14 31 o 96.380  29.612  12.487    7.5541  10.057    9.9628  15.774    11.586  91.681  33.939  107.709 36.945  -16.02858      50.16811 
1 1 1 10  -14 32 o 129.837 24.538  22.433    7.4098  13.547    9.2614  38.239    12.352  99.657  33.030  165.809 32.015  -66.15197      45.99966 
1 1 1 10  -14 33 o 159.361 24.908  33.803    9.2694  33.803    9.2694  0.0000    0.0000  159.361 24.908  ?       ?       0.000000       24.90761 
1 1 1 10  -13 0  o 1060.33 61.491  1421.50   156.734 1421.50   156.734 0.0000    0.0000  1060.33 61.491  ?       ?       0.000000       61.49083 
1 1 1 10  -13 1  o 437.615 15.829  232.127   16.696  241.054   23.637  223.239   23.585  445.109 22.065  428.172 22.899  16.93692       31.79995 
1 1 1 10  -13 2  o 431.950 23.387  227.222   24.297  158.551   34.191  297.283   34.535  357.107 40.365  493.142 29.137  -136.0346      49.78221 
1 1 1 10  -13 3  o 628.839 45.853  490.458   69.135  0.0000    0.0000  490.458   69.135  ?       ?       628.839 45.853  0.000000       45.85340 
1 1 1 10  -13 4  o 592.303 26.269  427.370   37.470  443.713   86.301  423.573   41.596  591.959 61.272  588.998 29.344  2.961121       67.93597 
1 1 1 10  -13 5  o 283.666 16.209  97.713    11.054  102.879   14.032  89.264    17.946  290.638 20.123  269.423 27.998  21.21448       34.47906 
1 1 1 10  -13 6  o 337.281 15.827  137.979   12.852  140.613   23.095  136.797   15.468  338.706 28.507  335.455 19.179  3.251434       34.35828 
1 1 1 10  -13 7  o 210.628 16.104  54.009    8.1269  54.009    8.1269  0.0000    0.0000  210.628 16.104  ?       ?       0.000000       16.10399 
1 1 1 10  -13 8  o 383.264 21.905  178.792   20.184  263.562   33.342  129.753   25.359  464.130 29.915  324.406 32.831  139.7248       44.41569 
1 1 1 10  -13 9  o 630.834 23.591  483.945   35.865  489.695   47.266  476.141   55.064  632.883 31.029  622.439 36.807  10.44348       48.14141 
1 1 1 10  -13 10 o 770.256 55.329  744.105   102.203 0.0000    0.0000  744.105   102.203 ?       ?       770.256 55.329  0.000000       55.32887 
1 1 1 10  -13 11 o 735.770 27.156  659.972   48.154  677.820   73.986  646.856   63.428  740.841 41.532  725.604 36.323  15.23669       55.17513 
1 1 1 10  -13 12 o 566.052 21.132  389.414   28.828  382.069   37.876  399.528   44.445  559.217 28.145  570.789 32.386  -11.57208      42.90676 
1 1 1 10  -13 13 o 503.225 25.855  309.072   31.306  309.304   35.843  308.326   64.286  502.544 29.675  493.352 54.902  9.191986       62.40881 
1 1 1 10  -13 14 o 443.437 27.914  240.741   29.732  243.020   36.354  236.137   51.669  444.000 34.178  432.411 50.441  11.58823       60.92934 
1 1 1 10  -13 15 o 903.897 35.606  1005.18   77.548  1089.32   109.750 921.288   109.590 933.357 48.875  855.326 53.337  78.03162       72.34367 
1 1 1 10  -13 16 o 635.613 26.133  493.426   40.016  496.588   56.634  490.275   56.549  633.905 37.169  629.774 37.361  4.130676       52.70068 
1 1 1 10  -13 17 o 397.711 32.294  195.320   30.742  0.0000    0.0000  195.320   30.742  ?       ?       397.711 32.294  0.000000       32.29449 
1 1 1 10  -13 18 o 422.897 20.565  217.975   20.934  220.442   26.567  213.935   33.998  424.062 26.076  415.456 34.198  8.606049       43.00549 
1 1 1 10  -13 19 o 260.083 18.593  82.610    11.598  79.084    16.103  86.411    16.717  252.853 26.786  264.482 26.539  -11.62856      37.70694 
1 1 1 10  -13 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -13 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -13 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -13 23 o 625.524 48.599  512.954   72.817  0.0000    0.0000  512.954   72.817  ?       ?       625.524 48.599  0.000000       48.59903 
1 1 1 10  -13 24 o 286.055 20.417  100.905   14.008  106.938   19.081  93.854    20.628  292.130 27.374  271.663 32.070  20.46686       42.16409 
1 1 1 10  -13 25 o 253.305 19.545  79.289    11.860  73.772    15.869  86.270    17.851  241.468 27.724  260.877 28.823  -19.40910      39.99231 
1 1 1 10  -13 26 o 174.438 27.457  39.043    11.181  39.043    11.181  0.0000    0.0000  174.438 27.457  ?       ?       0.000000       27.45670 
1 1 1 10  -13 27 o 233.043 20.275  67.693    11.293  83.312    14.858  46.321    17.380  257.058 24.226  183.923 40.261  73.13496       46.98808 
1 1 1 10  -13 28 o 211.571 17.656  55.590    8.9363  45.582    10.676  79.011    16.333  189.197 23.906  247.826 27.775  -58.62973      36.64648 
1 1 1 10  -13 29 o 108.035 37.310  15.064    11.823  0.0000    0.0000  15.064    11.823  ?       ?       108.035 37.310  0.000000       37.31014 
1 1 1 10  -13 30 o 76.991  26.243  7.2372    5.8438  7.8907    7.9307  6.4608    8.6441  83.004  30.357  80.747  31.215  2.257416       43.54178 
1 1 1 10  -13 31 o 203.893 20.783  52.998    10.088  66.829    13.820  37.224    14.759  226.123 25.775  160.411 38.583  65.71228       46.40007 
1 1 1 10  -13 32 o 73.968  31.189  2.7892    9.5188  2.7892    9.5188  0.0000    0.0000  73.968  31.189  ?       ?       0.000000       31.18862 
1 1 1 10  -13 33 o 149.031 23.594  29.363    8.2066  34.986    10.517  20.605    13.123  160.147 28.232  117.880 39.326  42.26783       48.40993 
1 1 1 10  -12 0  o 671.676 24.641  548.770   39.889  555.245   52.585  539.995   61.219  673.767 32.422  662.676 38.430  11.09088       50.28006 
1 1 1 10  -12 1  o 498.380 19.204  301.385   23.064  219.701   40.886  339.510   27.932  421.249 40.709  528.605 21.935  -107.3560      46.24245 
1 1 1 10  -12 2  o 534.494 31.950  349.522   41.040  347.478   71.263  350.536   50.200  525.373 57.102  533.472 39.252  -8.098694      69.29170 
1 1 1 10  -12 3  o 531.976 26.269  344.703   33.633  0.0000    0.0000  344.703   33.633  ?       ?       531.976 26.269  0.000000       26.26854 
1 1 1 10  -12 4  o 460.774 21.374  257.951   23.712  265.023   38.341  253.571   30.174  464.711 34.419  455.864 27.545  8.846741       44.08432 
1 1 1 10  -12 5  o 534.060 19.514  345.999   25.119  354.258   33.046  334.698   38.657  539.482 25.444  523.337 30.731  16.14520       39.89744 
1 1 1 10  -12 6  o 247.271 25.126  75.001    14.792  75.001    14.792  0.0000    0.0000  247.271 25.126  ?       ?       0.000000       25.12622 
1 1 1 10  -12 7  o 198.381 13.019  47.787    6.2010  54.401    8.8885  41.517    8.6551  211.250 17.588  184.060 19.788  27.19034       26.47413 
1 1 1 10  -12 8  o 954.183 34.572  1113.26   79.510  1128.65   121.952 1101.88   104.861 952.505 53.244  944.608 46.121  7.896362       70.44223 
1 1 1 10  -12 9  o 505.830 37.852  314.955   45.889  0.0000    0.0000  314.955   45.889  ?       ?       505.830 37.852  0.000000       37.85188 
1 1 1 10  -12 10 o 1175.92 51.247  1717.42   145.139 1719.35   231.026 1716.16   186.548 1150.10 83.779  1164.30 66.645  -14.19275      107.0530 
1 1 1 10  -12 11 o 315.067 14.905  120.380   11.305  129.172   16.176  111.986   15.806  325.728 20.677  303.048 21.748  22.67999       30.00904 
1 1 1 10  -12 12 o 489.151 22.586  291.095   26.601  292.101   42.763  290.460   33.974  486.929 36.645  487.388 29.004  -0.4589539     46.73460 
1 1 1 10  -12 13 o 210.525 19.624  54.206    9.8594  54.206    9.8594  0.0000    0.0000  210.525 19.624  ?       ?       0.000000       19.62444 
1 1 1 10  -12 14 o 634.421 25.437  490.603   38.881  492.093   47.075  487.404   68.966  633.947 30.850  625.553 45.987  8.393555       55.37667 
1 1 1 10  -12 15 o 508.078 26.686  315.415   32.619  336.264   46.105  294.520   46.156  521.857 36.831  487.375 39.567  34.48279       54.05596 
1 1 1 10  -12 16 o 536.934 40.229  357.822   51.769  0.0000    0.0000  357.822   51.769  ?       ?       536.934 40.229  0.000000       40.22906 
1 1 1 10  -12 17 o 253.096 15.720  77.910    9.5583  77.082    15.587  78.410    12.101  250.073 26.206  253.331 19.946  -3.258270      32.93328 
1 1 1 10  -12 18 o 414.979 20.720  209.857   20.693  225.041   33.419  200.415   26.353  426.847 32.678  404.132 27.168  22.71454       42.49677 
1 1 1 10  -12 19 o 236.166 25.375  68.870    14.241  68.870    14.241  0.0000    0.0000  236.166 25.375  ?       ?       0.000000       25.37469 
1 1 1 10  -12 20 o 430.871 21.203  226.716   21.988  225.073   34.962  227.791   28.281  425.366 34.337  430.253 27.368  -4.887451      43.90905 
1 1 1 10  -12 21 o 215.481 16.923  56.776    8.7331  55.158    13.076  58.078    11.734  210.464 26.307  216.854 22.751  -6.389450      34.78006 
1 1 1 10  -12 22 o 363.663 21.011  162.159   18.369  0.0000    0.0000  162.159   18.369  ?       ?       363.663 21.011  0.000000       21.01134 
1 1 1 10  -12 23 o 365.552 18.714  163.577   16.460  155.769   25.978  168.814   21.277  352.528 30.834  369.750 23.964  -17.22192      39.05111 
1 1 1 10  -12 24 o 187.162 19.078  43.299    8.5001  42.027    11.283  44.967    12.925  182.445 26.382  187.878 29.464  -5.432022      39.54905 
1 1 1 10  -12 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -12 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -12 27 o 158.810 18.914  31.512    7.1095  31.773    10.118  31.258    9.9914  156.579 27.784  155.323 27.659  1.256409       39.20424 
1 1 1 10  -12 28 o 84.665  33.334  6.2431    10.005  0.0000    0.0000  6.2431    10.005  ?       ?       84.665  33.334  0.000000       33.33431 
1 1 1 10  -12 29 o 258.177 19.549  83.380    12.094  82.698    15.969  84.297    18.520  253.490 26.485  253.184 30.941  0.3061371      40.72822 
1 1 1 10  -12 30 f 124.055 28.076  20.646    8.2118  19.392    11.492  21.953    11.739  118.260 36.556  125.192 36.564  -6.931686      51.70356 
1 1 1 10  -12 31 o 207.063 30.808  57.904    14.933  57.904    14.933  0.0000    0.0000  207.063 30.808  ?       ?       0.000000       30.80825 
1 1 1 10  -12 32 o 84.029  29.083  8.9391    7.1853  7.5219    10.219  10.325    10.105  85.582  33.691  91.958  34.155  -6.375854      47.97561 
1 1 1 10  -12 33 o 146.919 25.342  28.917    8.6642  27.696    10.354  31.769    15.826  140.214 31.371  142.461 42.675  -2.247009      52.96476 
1 1 1 10  -11 0  o 488.935 22.098  290.498   26.018  272.500   41.893  301.798   33.195  470.627 37.172  497.435 27.752  -26.80826      46.38898 
1 1 1 10  -11 1  f 517.943 23.282  326.118   29.039  294.635   46.670  346.006   37.093  488.866 39.890  532.530 28.961  -43.66360      49.29390 
1 1 1 10  -11 2  o 416.784 25.328  211.697   25.365  0.0000    0.0000  211.697   25.365  ?       ?       416.784 25.328  0.000000       25.32797 
1 1 1 10  -11 3  o 746.455 29.186  678.945   52.495  649.994   92.622  692.646   63.717  722.424 53.485  752.380 35.176  -29.95612      64.01585 
1 1 1 10  -11 4  o 1030.11 44.060  1306.41   109.321 1357.47   140.451 1227.91   174.128 1043.91 55.933  981.354 74.042  62.55646       92.79419 
1 1 1 10  -11 5  o 531.908 30.565  345.624   39.085  345.624   39.085  0.0000    0.0000  531.908 30.565  ?       ?       0.000000       30.56530 
1 1 1 10  -11 6  o 601.073 25.572  439.574   37.023  546.896   65.994  390.285   44.724  666.590 41.209  564.810 32.942  101.7798       52.75765 
1 1 1 10  -11 7  o 495.503 19.914  297.953   23.774  311.801   28.696  267.649   42.450  506.381 23.537  466.237 38.044  40.14359       44.73603 
1 1 1 10  -11 8  o 762.871 42.109  716.233   77.253  0.0000    0.0000  716.233   77.253  ?       ?       762.871 42.109  0.000000       42.10865 
1 1 1 10  -11 9  o 420.134 19.880  214.344   20.107  214.127   25.555  214.697   32.578  419.139 25.374  418.416 32.505  0.7229309      41.23612 
1 1 1 10  -11 10 f 442.968 18.803  238.098   20.062  247.012   36.087  234.111   24.136  448.702 33.556  438.689 22.868  10.01318       40.60730 
1 1 1 10  -11 11 o 635.633 25.087  491.542   38.422  485.810   54.337  497.274   54.336  629.345 35.911  636.870 35.479  -7.525024      50.48175 
1 1 1 10  -11 12 o 873.503 62.437  963.201   130.802 963.201   130.802 0.0000    0.0000  873.503 62.437  ?       ?       0.000000       62.43721 
1 1 1 10  -11 13 o 479.039 19.140  278.583   22.091  273.308   31.186  283.897   31.298  473.064 27.423  482.258 26.989  -9.193573      38.47657 
1 1 1 10  -11 14 o 860.590 37.518  910.750   77.763  899.089   124.110 918.287   99.777  842.204 61.463  859.000 48.307  -16.79584      78.17440 
1 1 1 10  -11 15 o 496.800 54.770  312.668   64.602  0.0000    0.0000  312.668   64.602  ?       ?       496.800 54.770  0.000000       54.76965 
1 1 1 10  -11 16 o 372.713 16.875  168.681   15.145  185.363   27.532  161.443   18.136  388.462 29.579  364.061 20.720  24.40094       36.11450 
1 1 1 10  -11 17 o 350.902 15.594  149.454   13.177  147.134   18.612  151.787   18.660  347.162 22.325  352.682 22.025  -5.520447      31.36052 
1 1 1 10  -11 18 o 686.674 39.675  585.151   65.494  585.151   65.494  0.0000    0.0000  686.674 39.675  ?       ?       0.000000       39.67541 
1 1 1 10  -11 19 o 758.614 33.961  710.000   62.041  716.753   98.911  705.620   79.660  749.291 55.063  750.729 44.147  -1.437805      70.57501 
1 1 1 10  -11 20 o 422.059 21.347  217.494   21.681  215.756   34.568  218.620   27.836  416.534 34.690  421.589 27.499  -5.055817      44.26670 
1 1 1 10  -11 21 o 156.538 25.660  30.771    9.3617  0.0000    0.0000  30.771    9.3617  ?       ?       156.538 25.660  0.000000       25.66001 
1 1 1 10  -11 22 o 212.001 16.455  54.972    8.3561  38.139    12.236  69.685    11.439  173.251 30.359  238.150 20.083  -64.89980      36.40064 
1 1 1 10  -11 23 o 452.237 20.027  250.505   21.811  242.536   30.316  259.057   31.405  441.673 28.585  456.498 28.640  -14.82562      40.46383 
1 1 1 10  -11 24 o 234.323 15.951  67.206    8.9699  65.159    11.010  71.245    15.468  229.793 20.047  238.214 27.394  -8.420868      33.94580 
1 1 1 10  -11 25 o 281.003 26.659  99.089    17.869  99.089    17.869  0.0000    0.0000  281.003 26.659  ?       ?       0.000000       26.65901 
1 1 1 10  -11 26 o 493.855 23.808  303.787   28.302  303.154   44.628  304.212   36.605  481.383 38.727  488.871 31.177  -7.487640      49.71713 
1 1 1 10  -11 27 o 190.437 23.028  45.756    10.373  22.470    15.184  66.132    14.204  129.895 42.252  228.072 26.275  -98.17664      49.75555 
1 1 1 10  -11 28 o 288.791 22.596  104.796   15.629  92.303    26.889  111.169   19.206  256.766 45.017  294.898 27.285  -38.13190      52.64062 
1 1 1 10  -11 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -11 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -11 31 o 204.052 30.880  56.285    14.737  56.285    14.737  0.0000    0.0000  204.052 30.880  ?       ?       0.000000       30.87958 
1 1 1 10  -11 32 o 74.330  28.820  5.5067    7.3854  4.3256    9.0243  7.9020    12.852  75.782  31.017  91.361  37.157  -15.57883      48.40133 
1 1 1 10  -11 33 o 270.343 40.220  108.497   25.452  0.0000    0.0000  108.497   25.452  ?       ?       270.343 40.220  0.000000       40.22026 
1 1 1 10  -10 0  o 482.729 21.210  283.029   24.659  209.686   34.540  359.269   35.215  412.969 34.972  543.029 26.945  -130.0600      44.14855 
1 1 1 10  -10 1  o 634.344 30.762  491.275   46.970  0.0000    0.0000  491.275   46.970  ?       ?       634.344 30.762  0.000000       30.76152 
1 1 1 10  -10 2  o 697.014 34.806  594.814   58.384  579.006   82.594  610.602   82.542  682.402 50.491  701.430 49.052  -19.02808      70.39502 
1 1 1 10  -10 3  f 1394.94 53.607  2419.34   180.197 2525.01   254.873 2313.73   254.801 1405.36 75.396  1341.46 79.026  63.90076       109.2229 
1 1 1 10  -10 4  o 782.944 37.490  752.076   70.657  752.076   70.657  0.0000    0.0000  782.944 37.490  ?       ?       0.000000       37.48953 
1 1 1 10  -10 5  o 840.413 41.934  869.737   84.814  1229.91   135.767 639.219   108.616 991.828 56.938  710.648 63.993  281.1801       85.65652 
1 1 1 10  -10 6  o 1048.58 43.881  1355.07   110.840 1480.27   142.431 1162.83   176.492 1090.17 54.287  950.652 77.573  139.5139       94.68225 
1 1 1 10  -10 7  f 348.840 17.461  147.701   14.659  168.909   34.751  143.110   16.168  369.208 39.605  343.116 19.599  26.09171       44.18878 
1 1 1 10  -10 8  o 658.496 37.804  532.377   59.847  0.0000    0.0000  532.377   59.847  ?       ?       658.496 37.804  0.000000       37.80400 
1 1 1 10  -10 9  o 687.470 27.471  575.541   45.501  596.805   64.390  554.331   64.308  697.195 38.403  671.416 39.852  25.77985       55.34399 
1 1 1 10  -10 10 o 494.369 20.126  296.646   23.970  284.038   42.906  302.366   28.901  480.519 37.277  498.536 24.084  -18.01651      44.37985 
1 1 1 10  -10 11 o 1032.02 57.465  1330.44   142.610 1330.44   142.610 0.0000    0.0000  1032.02 57.465  ?       ?       0.000000       57.46467 
1 1 1 10  -10 12 o 794.844 31.137  771.185   59.635  757.194   105.143 777.820   72.409  777.870 56.370  796.188 37.778  -18.31818      67.85843 
1 1 1 10  -10 13 o 588.004 23.941  420.584   33.916  427.761   47.972  413.412   47.956  590.784 33.775  580.605 34.366  10.17920       48.18458 
1 1 1 10  -10 14 o 788.239 45.686  770.229   86.567  0.0000    0.0000  770.229   86.567  ?       ?       788.239 45.686  0.000000       45.68586 
1 1 1 10  -10 15 o 781.056 34.544  748.635   64.977  748.450   103.835 748.755   83.304  770.739 56.189  776.915 44.601  -6.175354      71.73846 
1 1 1 10  -10 16 o 671.003 29.598  550.851   47.830  552.391   61.191  548.433   76.686  669.051 38.040  662.266 48.294  6.785461       61.47663 
1 1 1 10  -10 17 f 596.255 30.461  435.903   43.703  436.438   50.088  434.199   89.455  595.149 35.015  579.596 65.051  15.55273       73.87572 
1 1 1 10  -10 18 o 495.485 37.541  304.378   44.573  304.378   44.573  0.0000    0.0000  495.485 37.541  ?       ?       0.000000       37.54056 
1 1 1 10  -10 19 o 179.627 15.373  39.387    6.6026  37.956    10.374  40.361    8.5603  174.624 25.347  181.183 19.897  -6.559570      32.22378 
1 1 1 10  -10 20 o 487.985 20.389  290.210   23.968  278.461   42.415  295.722   29.051  472.674 37.475  491.559 24.557  -18.88568      44.80452 
1 1 1 10  -10 21 o 208.465 27.559  54.208    13.530  0.0000    0.0000  54.208    13.530  ?       ?       208.465 27.559  0.000000       27.55865 
1 1 1 10  -10 22 o 297.000 16.663  107.582   11.900  86.786    14.802  145.583   20.009  265.263 23.351  343.825 24.261  -78.56137      33.67286 
1 1 1 10  -10 23 o 440.363 20.478  237.632   21.712  190.497   27.253  319.526   35.922  391.148 29.067  506.888 29.482  -115.7399      41.40147 
1 1 1 10  -10 24 f 262.423 26.786  86.104    16.733  86.104    16.733  0.0000    0.0000  262.423 26.786  ?       ?       0.000000       26.78600 
1 1 1 10  -10 25 o 229.708 18.627  65.053    10.241  57.925    13.511  74.679    15.702  214.290 26.693  243.513 27.171  -29.22314      38.08924 
1 1 1 10  -10 26 o 243.319 17.876  73.019    10.427  77.219    12.003  60.095    21.054  249.571 20.091  210.292 42.924  39.27904       47.39315 
1 1 1 10  -10 27 o 260.497 27.839  86.528    17.237  0.0000    0.0000  86.528    17.237  ?       ?       260.497 27.839  0.000000       27.83914 
1 1 1 10  -10 28 o 211.388 19.942  55.868    10.057  51.118    13.365  62.068    15.269  198.520 28.719  218.574 29.704  -20.05420      41.31751 
1 1 1 10  -10 29 o 204.433 21.612  52.853    10.505  66.547    14.256  36.578    15.541  227.202 26.486  161.059 40.118  66.14247       48.07241 
1 1 1 10  -10 30 o 178.949 31.089  43.058    12.944  43.058    12.944  0.0000    0.0000  178.949 31.089  ?       ?       0.000000       31.08915 
1 1 1 10  -10 31 o 71.042  26.752  5.2784    6.2432  -2.4892   9.0802  12.243    8.5980  63.635  28.538  96.139  31.824  -32.50328      42.74536 
1 1 1 10  -10 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  -9  0  o 1275.67 73.846  2081.82   226.455 0.0000    0.0000  2081.82   226.455 ?       ?       1275.67 73.846  0.000000       73.84558 
1 1 1 10  -9  1  o 955.787 36.848  1120.57   84.867  1147.44   103.254 1064.62   148.998 963.703 44.500  914.322 67.986  49.38037       81.25465 
1 1 1 10  -9  2  o 350.560 15.102  148.998   12.752  143.991   17.982  154.062   18.085  343.787 21.778  355.742 21.153  -11.95520      30.36020 
1 1 1 10  -9  3  o 797.418 57.036  799.713   109.078 799.713   109.078 0.0000    0.0000  797.418 57.036  ?       ?       0.000000       57.03579 
1 1 1 10  -9  4  o 568.516 32.593  396.186   44.548  396.186   44.548  0.0000    0.0000  568.516 32.593  ?       ?       0.000000       32.59311 
1 1 1 10  -9  5  o 781.879 32.547  748.187   61.302  859.260   78.656  576.325   97.840  835.515 39.102  674.428 60.740  161.0871       72.23800 
1 1 1 10  -9  6  o 732.074 32.144  655.697   56.672  669.594   90.709  646.800   72.581  732.179 51.648  723.788 41.713  8.391296       66.38887 
1 1 1 10  -9  7  o 707.771 50.949  624.868   86.476  0.0000    0.0000  624.868   86.476  ?       ?       707.771 50.949  0.000000       50.94915 
1 1 1 10  -9  8  o 711.710 30.992  618.811   53.125  634.352   68.059  594.574   84.990  717.994 39.414  690.476 51.353  27.51831       64.73449 
1 1 1 10  -9  9  o 779.076 33.686  742.478   63.210  743.489   101.092 741.829   80.996  771.401 54.636  775.360 43.443  -3.958984      69.80212 
1 1 1 10  -9  10 o 1013.36 56.802  1282.66   138.410 1282.66   138.410 0.0000    0.0000  1013.36 56.802  ?       ?       0.000000       56.80203 
1 1 1 10  -9  11 o 1125.81 43.957  1560.87   119.244 1562.31   145.165 1557.87   209.088 1120.83 53.804  1100.68 79.215  20.15552       95.75905 
1 1 1 10  -9  12 o 484.355 22.807  285.250   26.595  313.896   43.020  267.530   33.835  505.642 35.465  467.759 30.121  37.88303       46.53063 
1 1 1 10  -9  13 o 821.685 47.503  836.323   93.832  0.0000    0.0000  836.323   93.832  ?       ?       821.685 47.503  0.000000       47.50282 
1 1 1 10  -9  14 o 262.644 17.558  83.920    11.069  89.801    15.642  78.020    15.666  270.829 24.177  251.969 26.133  18.85997       35.60109 
1 1 1 10  -9  15 o 774.045 30.485  732.306   56.857  732.432   80.363  732.180   80.452  769.236 43.450  769.078 43.507  0.1577759      61.48763 
1 1 1 10  -9  16 o 161.022 13.887  31.608    5.3458  28.601    7.3487  34.987    7.7909  152.164 20.527  168.728 19.483  -16.56401      28.30129 
1 1 1 10  -9  17 f 320.495 27.533  126.193   21.097  126.193   21.097  0.0000    0.0000  320.495 27.533  ?       ?       0.000000       27.53276 
1 1 1 10  -9  18 o 270.850 14.996  89.123    9.7673  84.531    13.267  94.557    14.432  262.921 21.077  278.073 21.669  -15.15225      30.22924 
1 1 1 10  -9  19 o 531.498 27.767  346.251   35.506  321.367   49.858  371.854   50.574  507.428 41.049  547.086 38.537  -39.65781      56.30415 
1 1 1 10  -9  20 o 298.714 28.226  110.227   20.114  0.0000    0.0000  110.227   20.114  ?       ?       298.714 28.226  0.000000       28.22587 
1 1 1 10  -9  21 o 489.397 22.525  292.858   26.543  253.997   33.534  358.037   43.430  453.130 30.838  537.151 33.659  -84.02057      45.64973 
1 1 1 10  -9  22 f 172.798 18.698  36.778    7.6764  16.934    10.113  63.755    11.791  115.639 33.982  227.447 21.737  -111.8077      40.34007 
1 1 1 10  -9  23 o 345.917 33.619  150.686   27.723  150.686   27.723  0.0000    0.0000  345.917 33.619  ?       ?       0.000000       33.61932 
1 1 1 10  -9  24 o 294.033 16.111  105.644   11.393  93.296    13.977  130.093   19.667  275.009 21.216  323.631 25.375  -48.62122      33.07544 
1 1 1 10  -9  25 o 198.939 18.600  48.884    8.8296  21.774    11.379  89.917    13.999  128.764 35.473  269.396 21.707  -140.6312      41.58765 
1 1 1 10  -9  26 o 356.731 33.651  163.762   28.639  0.0000    0.0000  163.762   28.639  ?       ?       356.731 33.651  0.000000       33.65073 
1 1 1 10  -9  27 o 70.716  24.286  5.7867    5.0069  2.1756    6.1858  12.647    8.5260  63.107  25.736  99.613  31.591  -36.50611      40.74743 
1 1 1 10  -9  28 o 106.330 25.755  14.813    6.5407  14.022    8.6998  15.840    9.9197  103.573 31.770  109.653 33.976  -6.079689      46.51546 
1 1 1 10  -9  29 o 140.707 26.228  25.912    8.5818  25.912    8.5818  0.0000    0.0000  140.707 26.228  ?       ?       0.000000       26.22763 
1 1 1 10  -9  30 o 186.848 18.031  43.812    8.0329  45.828    9.9366  40.011    13.647  189.356 22.154  170.422 34.357  18.93388       40.88084 
1 1 1 10  -9  31 o 150.284 24.538  29.662    8.5961  32.301    10.693  24.842    14.452  154.208 29.802  130.073 41.114  24.13542       50.77875 
1 1 1 10  -9  32 o 143.837 40.026  31.018    14.407  0.0000    0.0000  31.018    14.407  ?       ?       143.837 40.026  0.000000       40.02637 
1 1 1 10  -9  33 o 325.462 23.699  138.404   18.493  123.792   24.038  159.594   28.948  295.930 34.280  332.947 36.617  -37.01752      50.15870 
1 1 1 10  -8  0  o 322.008 16.457  125.904   12.751  121.531   16.168  133.100   20.741  315.713 21.337  329.650 26.279  -13.93704      33.85045 
1 1 1 10  -8  1  o 712.040 28.804  619.521   49.413  577.812   69.832  661.342   69.927  682.707 42.580  731.773 39.730  -49.06598      58.23741 
1 1 1 10  -8  2  o 188.591 10.187  43.118    4.6210  40.895    6.5847  45.275    6.4866  183.175 15.022  192.907 14.024  -9.732330      20.55038 
1 1 1 10  -8  3  o 228.339 14.869  63.392    8.1521  63.392    8.1521  0.0000    0.0000  228.339 14.869  ?       ?       0.000000       14.86889 
1 1 1 10  -8  4  o 340.231 15.991  140.527   13.098  190.052   18.920  94.947    18.151  395.230 19.893  277.724 27.430  117.5067       33.88385 
1 1 1 10  -8  5  o 61.370  20.800  4.2342    3.6706  2.7621    5.3581  5.5359    5.0385  62.317  24.437  70.767  24.360  -8.449978      34.50494 
1 1 1 10  -8  6  o 509.522 38.013  320.964   46.423  0.0000    0.0000  320.964   46.423  ?       ?       509.522 38.013  0.000000       38.01258 
1 1 1 10  -8  7  o 464.278 19.026  261.808   21.280  268.365   30.143  255.292   30.047  468.674 26.751  456.951 27.362  11.72250       38.26590 
1 1 1 10  -8  8  o 668.037 29.601  545.311   47.622  540.017   60.905  553.640   76.390  662.101 38.265  666.737 47.774  -4.635254      61.20910 
1 1 1 10  -8  9  o 328.257 21.353  131.273   16.830  131.273   16.830  0.0000    0.0000  328.257 21.353  ?       ?       0.000000       21.35306 
1 1 1 10  -8  10 o 239.836 12.585  69.741    7.2615  70.138    13.316  69.573    8.6630  239.248 23.350  239.318 15.070  -0.7040405E-01 27.79122 
1 1 1 10  -8  11 o 276.448 17.645  92.912    11.715  96.321    16.532  89.474    16.603  280.566 24.657  270.158 25.768  10.40851       35.66461 
1 1 1 10  -8  12 f 723.708 41.737  645.032   72.614  640.118   125.670 647.495   88.970  705.786 74.894  721.422 51.420  -15.63525      90.84692 
1 1 1 10  -8  13 f 1150.03 55.391  1648.96   153.338 0.0000    0.0000  1648.96   153.338 ?       ?       1150.03 55.391  0.000000       55.39095 
1 1 1 10  -8  14 o 976.646 38.782  1171.58   91.261  1137.88   110.956 1242.07   160.451 958.032 48.127  988.604 67.634  -30.57104      83.00913 
1 1 1 10  -8  15 o 666.981 29.359  543.367   47.160  543.575   75.533  543.235   60.374  660.849 47.663  664.356 37.797  -3.506531      60.83107 
1 1 1 10  -8  16 o 158.701 23.127  31.237    8.6004  31.237    8.6004  0.0000    0.0000  158.701 23.127  ?       ?       0.000000       23.12674 
1 1 1 10  -8  17 o 442.736 23.845  239.138   25.393  226.488   35.743  252.029   36.082  428.245 34.873  452.332 33.274  -24.08731      48.20053 
1 1 1 10  -8  18 o 499.602 26.219  305.192   31.514  277.365   44.305  333.687   44.835  472.466 39.195  519.620 35.961  -47.15442      53.19267 
1 1 1 10  -8  19 o 481.342 37.089  287.533   42.768  0.0000    0.0000  287.533   42.768  ?       ?       481.342 37.089  0.000000       37.08925 
1 1 1 10  -8  20 o 288.534 18.966  101.585   13.138  95.555    18.114  108.278   19.085  278.174 27.324  296.355 26.970  -18.18106      38.39199 
1 1 1 10  -8  21 o 669.978 31.257  554.175   50.418  564.831   86.293  548.652   62.125  661.722 54.498  662.541 39.012  -0.8191528     67.02238 
1 1 1 10  -8  22 o 105.835 26.927  14.293    6.8959  14.293    6.8959  0.0000    0.0000  105.835 26.927  ?       ?       0.000000       26.92750 
1 1 1 10  -8  23 o 239.840 18.420  70.556    10.584  43.262    14.129  105.449   15.976  183.727 33.070  292.399 22.812  -108.6722      40.17477 
1 1 1 10  -8  24 o 109.615 21.570  15.239    5.5048  9.8473    6.6979  26.460    9.6628  89.297  27.958  143.524 28.888  -54.22684      40.20126 
1 1 1 10  -8  25 o 143.290 32.293  26.836    10.903  0.0000    0.0000  26.836    10.903  ?       ?       143.290 32.293  0.000000       32.29291 
1 1 1 10  -8  26 o 366.789 22.803  167.383   20.093  122.956   27.027  222.273   30.042  306.494 37.292  418.534 29.929  -112.0402      47.81692 
1 1 1 10  -8  27 o 58.560  22.929  2.6748    4.7112  4.1621    5.7676  -0.3075   8.1668  67.280  25.626  65.344  28.250  1.935158       38.14126 
1 1 1 10  -8  28 o 72.441  28.818  4.0139    7.5489  4.0139    7.5489  0.0000    0.0000  72.441  28.818  ?       ?       0.000000       28.81756 
1 1 1 10  -8  29 o 62.931  24.510  3.3662    5.3603  6.5901    7.0306  -1.1096   8.2839  77.738  28.557  63.720  27.982  14.01738       39.98140 
1 1 1 10  -8  30 o 74.226  27.359  6.0269    6.4618  2.3606    7.8294  13.859    11.444  68.651  28.570  103.677 36.644  -35.02592      46.46523 
1 1 1 10  -8  31 o 89.798  36.116  7.6365    11.990  0.0000    0.0000  7.6365    11.990  ?       ?       89.798  36.116  0.000000       36.11565 
1 1 1 10  -8  32 o 143.710 20.409  26.673    6.8822  19.579    7.8104  51.312    14.556  119.650 27.601  192.033 32.558  -72.38264      42.68258 
1 1 1 10  -8  33 o 232.677 23.402  70.917    12.967  51.364    16.324  104.354   21.347  186.702 37.519  272.660 33.107  -85.95763      50.03726 
1 1 1 10  -7  0  o 263.530 11.784  84.170    7.4781  83.700    9.7564  84.840    11.643  262.410 15.469  263.823 18.395  -1.413086      24.03501 
1 1 1 10  -7  1  o 64.661  18.217  5.2078    2.9646  2.5999    4.0237  8.3046    4.3846  55.953  21.382  81.276  21.869  -25.32227      30.58477 
1 1 1 10  -7  2  o 584.194 33.351  420.552   46.843  420.552   46.843  0.0000    0.0000  584.194 33.351  ?       ?       0.000000       33.35121 
1 1 1 10  -7  3  f 303.992 17.809  112.501   13.013  163.393   21.779  84.244    16.228  365.276 24.844  261.497 26.051  103.7792       35.99859 
1 1 1 10  -7  4  f 596.750 26.030  435.341   37.411  415.527   60.096  447.879   47.803  576.528 43.497  603.031 32.960  -26.50275      54.57458 
1 1 1 10  -7  5  o 594.499 43.513  441.406   62.020  0.0000    0.0000  441.406   62.020  ?       ?       594.499 43.513  0.000000       43.51267 
1 1 1 10  -7  6  o 654.748 28.978  525.006   45.693  537.401   58.437  505.506   73.299  659.560 36.845  634.489 48.212  25.07123       60.67942 
1 1 1 10  -7  7  o 353.363 14.024  151.385   11.940  157.230   15.711  143.395   18.370  359.611 18.155  342.737 22.322  16.87402       28.77340 
1 1 1 10  -7  8  o 430.860 22.064  226.111   22.874  218.951   33.450  232.401   31.351  421.600 33.129  435.194 30.023  -13.59348      44.70941 
1 1 1 10  -7  9  o 527.371 38.980  343.682   49.278  343.682   49.278  0.0000    0.0000  527.371 38.980  ?       ?       0.000000       38.97966 
1 1 1 10  -7  10 o 305.732 13.868  113.307   10.209  114.758   12.120  109.759   18.946  307.435 16.388  299.220 26.500  8.215485       31.15789 
1 1 1 10  -7  11 o 958.626 37.807  1127.52   87.328  1165.84   153.570 1109.20   106.164 958.690 66.768  946.848 46.585  11.84222       81.41373 
1 1 1 10  -7  12 o 216.775 23.073  57.660    11.890  0.0000    0.0000  57.660    11.890  ?       ?       216.775 23.073  0.000000       23.07334 
1 1 1 10  -7  13 o 366.301 15.872  162.674   14.003  164.788   19.804  160.561   19.802  367.890 22.404  363.082 22.705  4.807922       31.89696 
1 1 1 10  -7  14 o 408.407 19.053  202.539   18.735  197.664   30.453  205.508   23.764  401.356 31.685  410.679 24.074  -9.322754      39.79309 
1 1 1 10  -7  15 o 146.449 16.650  26.303    5.7824  26.303    5.7824  0.0000    0.0000  146.449 16.650  ?       ?       0.000000       16.64989 
1 1 1 10  -7  16 o 263.460 13.381  84.190    8.4833  85.705    15.415  83.532    10.160  264.373 24.428  262.141 16.132  2.232056       29.27408 
1 1 1 10  -7  17 o 658.443 33.235  532.536   52.660  513.409   74.340  551.800   74.607  640.309 48.449  664.729 46.788  -24.41986      67.35345 
1 1 1 10  -7  18 o 153.151 25.696  29.345    9.1647  0.0000    0.0000  29.345    9.1647  ?       ?       153.151 25.696  0.000000       25.69595 
1 1 1 10  -7  19 o 155.758 15.442  29.684    5.7303  23.363    8.1118  35.980    8.0959  136.238 25.602  170.950 19.994  -34.71140      32.48405 
1 1 1 10  -7  20 o 61.334  22.251  3.7736    4.2487  3.8065    5.2865  3.7136    7.1399  65.299  24.611  71.793  28.192  -6.494728      37.42363 
1 1 1 10  -7  21 o 342.745 24.089  144.226   19.806  100.584   23.979  237.907   35.133  282.748 35.939  437.584 33.511  -154.8353      49.13879 
1 1 1 10  -7  22 o 233.295 21.151  66.972    11.784  56.517    13.773  95.519    22.760  212.692 27.464  275.022 35.075  -62.33038      44.54787 
1 1 1 10  -7  23 o 348.514 21.047  149.136   17.627  97.134    24.051  209.477   25.908  275.756 37.065  411.461 26.217  -135.7050      45.39968 
1 1 1 10  -7  24 o 306.841 29.982  118.370   21.927  0.0000    0.0000  118.370   21.927  ?       ?       306.841 29.982  0.000000       29.98203 
1 1 1 10  -7  25 o 117.012 21.021  17.331    5.7200  9.2255    7.1240  32.037    9.5961  87.534  28.967  158.719 25.938  -71.18542      38.88305 
1 1 1 10  -7  26 o 59.610  22.188  3.4370    4.2689  0.9152    5.1016  9.3269    7.7965  55.129  23.011  88.653  30.310  -33.52482      38.05508 
1 1 1 10  -7  27 o 76.973  24.195  7.3717    5.0113  4.5326    5.9718  14.131    9.2140  69.081  26.131  104.622 32.796  -35.54115      41.93348 
1 1 1 10  -7  28 o 155.898 25.831  31.432    9.3819  29.602    10.170  41.884    24.309  149.911 29.149  167.476 53.370  -17.56494      60.81146 
1 1 1 10  -7  29 o 60.470  24.830  1.9359    5.8067  -4.8289   6.7232  21.799    11.520  50.675  23.418  125.669 36.080  -74.99451      43.01341 
1 1 1 10  -7  30 o 331.208 39.200  153.804   30.738  0.0000    0.0000  153.804   30.738  ?       ?       331.208 39.200  0.000000       39.20031 
1 1 1 10  -7  31 o 270.798 21.954  93.886    14.230  72.304    17.886  131.106   23.488  229.208 33.296  311.137 31.712  -81.92976      45.98129 
1 1 1 10  -7  32 o 110.106 28.129  16.719    7.5038  10.456    9.4718  27.275    12.297  90.974  33.190  136.291 36.601  -45.31739      49.40900 
1 1 1 10  -7  33 o 73.970  29.403  5.1654    7.8529  5.1654    7.8529  0.0000    0.0000  73.970  29.403  ?       ?       0.000000       29.40300 
1 1 1 10  -6  0  o 566.096 20.956  390.351   28.591  392.655   44.006  388.668   37.612  564.250 32.441  562.969 27.759  1.280579       42.69619 
1 1 1 10  -6  1  o 171.626 17.058  36.093    6.9744  36.093    6.9744  0.0000    0.0000  171.626 17.058  ?       ?       0.000000       17.05789 
1 1 1 10  -6  2  o 519.664 19.444  328.736   24.352  422.085   37.772  262.336   31.856  586.832 26.731  461.783 28.716  125.0489       39.23229 
1 1 1 10  -6  3  o 247.560 13.866  74.476    8.2540  78.386    10.469  68.054    13.418  253.550 17.205  234.994 23.987  18.55653       29.51887 
1 1 1 10  -6  4  o 396.045 23.683  191.969   22.541  0.0000    0.0000  191.969   22.541  ?       ?       396.045 23.683  0.000000       23.68342 
1 1 1 10  -6  5  o 422.552 19.100  217.385   19.434  226.567   30.353  211.005   25.300  428.914 29.492  414.937 25.377  13.97772       38.90755 
1 1 1 10  -6  6  o 650.129 23.812  515.817   37.311  513.357   57.362  517.622   49.124  643.631 37.072  648.651 31.463  -5.019958      48.62328 
1 1 1 10  -6  7  o 642.852 28.178  506.072   43.626  496.538   70.047  512.114   55.761  629.135 46.445  643.795 36.019  -14.66022      58.77494 
1 1 1 10  -6  8  o 279.733 24.854  96.039    16.610  96.039    16.610  0.0000    0.0000  279.733 24.854  ?       ?       0.000000       24.85406 
1 1 1 10  -6  9  o 459.757 24.229  257.836   26.798  251.461   37.878  264.225   37.918  451.471 35.026  463.091 34.156  -11.61966      48.92266 
1 1 1 10  -6  10 o 467.081 19.460  264.996   21.895  267.144   30.935  262.839   30.994  467.531 27.529  463.677 27.816  3.854431       39.13498 
1 1 1 10  -6  11 o 557.112 40.848  383.415   54.559  0.0000    0.0000  383.415   54.559  ?       ?       557.112 40.848  0.000000       40.84811 
1 1 1 10  -6  12 o 521.072 23.167  330.186   29.071  317.816   46.935  337.885   37.029  507.878 38.567  525.977 29.276  -18.09982      48.42007 
1 1 1 10  -6  13 o 419.550 19.734  213.770   19.932  214.464   32.442  213.349   25.262  418.113 32.391  418.354 25.128  -0.2413940     40.99526 
1 1 1 10  -6  14 o 962.277 68.795  1177.54   158.769 1177.54   158.769 0.0000    0.0000  962.277 68.795  ?       ?       0.000000       68.79543 
1 1 1 10  -6  15 o 189.857 15.714  43.928    7.1382  35.401    9.7908  53.604    10.429  168.921 24.741  209.185 20.932  -40.26387      32.40796 
1 1 1 10  -6  16 o 858.435 42.444  911.549   87.691  615.259   123.823 1209.67   124.206 686.408 75.992  983.052 52.525  -296.6443      92.37743 
1 1 1 10  -6  17 o 713.621 51.567  640.028   88.243  0.0000    0.0000  640.028   88.243  ?       ?       713.621 51.567  0.000000       51.56677 
1 1 1 10  -6  18 o 384.180 21.674  179.965   20.021  129.248   27.970  233.252   28.670  322.078 36.621  436.331 27.354  -114.2529      45.70918 
1 1 1 10  -6  19 f 517.674 27.083  328.239   33.730  215.272   47.286  445.266   48.129  411.945 48.473  601.036 33.298  -189.0908      58.80820 
1 1 1 10  -6  20 o 409.388 22.816  204.867   22.461  138.176   31.223  276.404   32.337  331.356 39.827  474.198 28.376  -142.8415      48.90200 
1 1 1 10  -6  21 o 329.664 30.827  134.948   24.250  134.948   24.250  0.0000    0.0000  329.664 30.827  ?       ?       0.000000       30.82670 
1 1 1 10  -6  22 o 113.874 20.125  16.273    5.3304  11.814    6.8220  23.261    8.5411  96.804  27.755  135.238 27.105  -38.43393      38.79466 
1 1 1 10  -6  23 o 361.784 21.847  160.920   18.993  117.866   25.926  210.790   27.903  304.512 35.959  411.860 28.233  -107.3484      45.71775 
1 1 1 10  -6  24 o 117.408 30.666  17.848    8.7856  0.0000    0.0000  17.848    8.7856  ?       ?       117.408 30.666  0.000000       30.66597 
1 1 1 10  -6  25 f 237.696 18.619  69.668    10.599  40.219    13.881  110.852   16.415  175.424 34.003  298.704 22.938  -123.2802      41.01641 
1 1 1 10  -6  26 o 77.471  23.252  7.5521    4.6951  0.3398    5.6916  22.912    8.3060  56.392  23.962  133.031 26.789  -76.63877      35.94255 
1 1 1 10  -6  27 o 133.008 21.671  22.499    6.7193  22.499    6.7193  0.0000    0.0000  133.008 21.671  ?       ?       0.000000       21.67057 
1 1 1 10  -6  28 o 352.565 22.402  156.160   18.969  101.193   25.167  228.469   28.865  272.507 39.395  421.773 28.515  -149.2654      48.63205 
1 1 1 10  -6  29 o 287.323 34.257  110.858   23.296  0.0000    0.0000  110.858   23.296  ?       ?       287.323 34.257  0.000000       34.25750 
1 1 1 10  -6  30 o 68.011  24.399  5.2347    5.0911  0.4624    6.1655  15.462    9.0258  57.943  24.790  106.433 32.304  -48.48975      40.71931 
1 1 1 10  -6  31 o 100.836 25.094  13.657    6.0844  18.957    7.0440  -1.9196   12.075  119.025 25.294  73.851  33.030  45.17373       41.60226 
1 1 1 10  -6  32 o 82.758  30.158  8.3754    7.8168  8.3754    7.8168  0.0000    0.0000  82.758  30.158  ?       ?       0.000000       30.15789 
1 1 1 10  -6  33 o 96.637  27.915  12.908    6.8763  13.400    8.1490  11.690    12.814  98.031  30.858  97.171  37.883  0.8603210      48.86026 
1 1 1 10  -5  0  o 475.858 28.217  278.630   32.271  278.630   32.271  0.0000    0.0000  475.858 28.217  ?       ?       0.000000       28.21679 
1 1 1 10  -5  1  o 278.483 10.794  93.980    7.2435  112.696   10.426  76.516    10.071  304.587 14.217  250.495 16.749  54.09138       21.96988 
1 1 1 10  -5  2  o 462.286 16.017  259.657   17.849  263.415   25.256  255.906   25.229  464.140 22.607  457.379 22.921  6.761292       32.19374 
1 1 1 10  -5  3  o 240.290 14.148  70.227    8.1711  0.0000    0.0000  70.227    8.1711  ?       ?       240.290 14.148  0.000000       14.14779 
1 1 1 10  -5  4  o 302.574 13.869  111.177   10.104  120.428   18.746  107.388   11.996  312.903 25.024  296.945 16.801  15.95789       30.14102 
1 1 1 10  -5  5  o 124.733 15.433  19.152    4.5484  20.669    6.5667  17.754    6.3061  128.496 21.956  118.720 22.831  9.776367       31.67485 
1 1 1 10  -5  6  o 692.589 30.604  590.323   51.046  576.974   65.310  611.279   81.830  680.147 39.950  694.513 49.121  -14.36621      63.31543 
1 1 1 10  -5  7  o 549.994 31.311  372.522   41.403  372.522   41.403  0.0000    0.0000  549.994 31.311  ?       ?       0.000000       31.31064 
1 1 1 10  -5  8  o 213.493 11.272  55.283    5.7892  57.237    6.8057  50.168    11.012  217.072 13.047  201.748 23.019  15.32388       26.45934 
1 1 1 10  -5  9  o 893.411 38.561  985.505   82.977  999.464   106.424 963.864   132.512 893.298 49.541  867.020 63.752  26.27802       80.73845 
1 1 1 10  -5  10 o 246.095 17.219  73.734    10.166  0.0000    0.0000  73.734    10.166  ?       ?       246.095 17.219  0.000000       17.21922 
1 1 1 10  -5  11 o 414.436 21.005  208.893   20.948  194.756   30.730  221.167   28.632  398.075 32.251  425.252 28.045  -27.17630      42.73911 
1 1 1 10  -5  12 o 396.012 21.631  190.784   20.602  188.597   29.109  192.979   29.162  392.133 31.000  396.752 30.684  -4.619659      43.61742 
1 1 1 10  -5  13 o 1042.16 58.514  1359.97   146.630 1359.97   146.630 0.0000    0.0000  1042.16 58.514  ?       ?       0.000000       58.51382 
1 1 1 10  -5  14 o 1383.96 80.693  2474.77   268.444 2415.96   328.724 2592.49   465.107 1341.12 102.300 1319.28 148.610 21.83911       180.4168 
1 1 1 10  -5  15 o 851.590 42.064  894.907   86.213  703.120   121.773 1087.64   122.074 740.972 68.860  932.320 54.472  -191.3471      87.80020 
1 1 1 10  -5  16 o 635.368 30.645  494.130   46.869  450.465   95.387  508.028   53.814  590.767 68.126  642.988 34.796  -52.22107      76.49741 
1 1 1 10  -5  17 o 518.156 38.601  332.462   47.941  0.0000    0.0000  332.462   47.941  ?       ?       518.156 38.601  0.000000       38.60119 
1 1 1 10  -5  18 o 876.053 43.480  954.845   91.673  638.110   129.369 1274.30   129.922 692.311 78.802  1004.62 53.763  -312.3134      95.39542 
1 1 1 10  -5  19 o 348.809 20.353  148.369   17.065  93.070    23.731  207.585   24.558  272.265 37.065  411.867 24.812  -139.6016      44.60361 
1 1 1 10  -5  20 o 306.607 28.932  116.231   21.163  116.231   21.163  0.0000    0.0000  306.607 28.932  ?       ?       0.000000       28.93207 
1 1 1 10  -5  21 o 460.726 25.121  260.524   27.837  188.425   38.776  337.198   39.987  385.524 42.358  521.817 31.893  -136.2922      53.02211 
1 1 1 10  -5  22 o 186.367 17.639  42.643    7.8419  19.401    10.187  76.453    12.286  122.916 33.444  249.438 20.586  -126.5215      39.27185 
1 1 1 10  -5  23 o 563.395 44.573  409.854   60.133  0.0000    0.0000  409.854   60.133  ?       ?       563.395 44.573  0.000000       44.57304 
1 1 1 10  -5  24 o 189.985 17.201  44.414    7.8042  23.409    9.9567  77.877    12.567  134.198 31.308  251.062 20.924  -116.8639      37.65606 
1 1 1 10  -5  25 o 361.517 21.760  161.798   18.904  111.915   25.392  223.828   28.315  293.595 36.617  422.146 27.940  -128.5515      46.05906 
1 1 1 10  -5  26 o 423.185 41.226  238.431   41.586  238.431   41.586  0.0000    0.0000  423.185 41.226  ?       ?       0.000000       41.22578 
1 1 1 10  -5  27 o 191.420 24.584  46.625    11.099  46.625    11.099  0.0000    0.0000  191.420 24.584  ?       ?       0.000000       24.58378 
1 1 1 10  -5  28 o 80.670  22.924  8.3948    4.6741  6.7451    5.4232  13.160    9.2168  74.883  25.283  100.937 32.925  -26.05361      41.51274 
1 1 1 10  -5  29 o 281.645 32.821  106.059   21.899  0.0000    0.0000  106.059   21.899  ?       ?       281.645 32.821  0.000000       32.82095 
1 1 1 10  -5  30 o 210.622 19.819  56.224    9.9592  37.713    12.600  87.044    16.258  165.409 32.711  257.974 26.480  -92.56506      42.08583 
1 1 1 10  -5  31 o 61.934  21.589  4.4971    3.9628  4.3292    4.4798  5.1012    8.4967  62.682  22.832  76.182  30.484  -13.50021      38.08661 
1 1 1 10  -5  32 o 80.554  28.865  8.0378    7.1232  8.0378    7.1232  0.0000    0.0000  80.554  28.865  ?       ?       0.000000       28.86455 
1 1 1 10  -4  0  f 235.275 9.8208  67.078    5.5661  69.565    7.3332  63.698    8.5492  239.294 12.739  228.576 15.586  10.71808       20.12958 
1 1 1 10  -4  1  o 389.879 14.652  184.634   13.767  198.544   18.126  165.668   21.165  403.556 18.655  367.332 23.997  36.22430       30.39522 
1 1 1 10  -4  2  o 311.548 16.564  118.219   12.414  0.0000    0.0000  118.219   12.414  ?       ?       311.548 16.564  0.000000       16.56445 
1 1 1 10  -4  3  o 397.409 20.000  192.833   19.127  0.0000    0.0000  192.833   19.127  ?       ?       397.409 20.000  0.000000       20.00002 
1 1 1 10  -4  4  f 396.358 16.704  191.133   15.948  199.233   28.947  187.602   19.110  401.227 30.103  391.951 20.264  9.275513       36.28856 
1 1 1 10  -4  5  o 378.266 15.682  173.910   14.290  180.066   20.262  167.818   20.158  383.667 21.967  370.187 22.663  13.47946       31.56237 
1 1 1 10  -4  6  o 529.401 39.084  350.337   49.601  350.337   49.601  0.0000    0.0000  529.401 39.084  ?       ?       0.000000       39.08405 
1 1 1 10  -4  7  o 215.679 12.795  56.520    6.6326  60.644    8.2729  49.099    11.097  223.115 15.454  199.319 23.512  23.79671       28.13651 
1 1 1 10  -4  8  o 645.046 28.670  510.111   44.536  517.895   56.907  497.807   71.544  646.856 36.589  628.876 47.473  17.98053       59.93676 
1 1 1 10  -4  9  o 561.844 41.170  392.528   55.457  0.0000    0.0000  392.528   55.457  ?       ?       561.844 41.170  0.000000       41.17023 
1 1 1 10  -4  10 o 366.461 17.215  163.088   15.188  167.098   19.132  156.256   24.974  370.335 21.491  356.646 29.262  13.68863       36.30590 
1 1 1 10  -4  11 o 827.938 35.937  841.307   71.662  846.958   91.822  832.503   114.616 826.307 46.213  812.499 58.829  13.80811       74.80951 
1 1 1 10  -4  12 o 597.243 30.117  435.752   43.285  429.618   61.186  441.898   61.243  589.301 43.309  597.903 42.708  -8.601929      60.82509 
1 1 1 10  -4  13 o 186.001 21.211  42.489    9.3547  42.489    9.3547  0.0000    0.0000  186.001 21.211  ?       ?       0.000000       21.21084 
1 1 1 10  -4  14 o 768.984 37.988  726.259   70.306  704.232   99.338  748.366   99.518  750.097 55.243  774.161 53.577  -24.06311      76.95618 
1 1 1 10  -4  15 o 351.690 17.392  150.181   14.721  141.645   18.426  165.247   24.480  340.837 22.518  367.352 27.809  -26.51511      35.78262 
1 1 1 10  -4  16 o 118.568 23.052  17.662    6.3609  0.0000    0.0000  17.662    6.3609  ?       ?       118.568 23.052  0.000000       23.05177 
1 1 1 10  -4  17 o 396.176 21.873  191.301   20.840  122.072   29.228  262.889   29.722  312.256 39.665  463.626 26.666  -151.3702      47.79531 
1 1 1 10  -4  18 o 823.915 41.004  842.375   81.306  598.159   114.722 1088.84   115.249 675.228 71.457  929.814 51.542  -254.5867      88.10651 
1 1 1 10  -4  19 o 477.581 38.218  283.795   43.697  283.795   43.697  0.0000    0.0000  477.581 38.218  ?       ?       0.000000       38.21767 
1 1 1 10  -4  20 o 420.040 22.993  215.771   23.228  143.498   32.362  292.568   33.360  337.291 40.555  487.723 28.455  -150.4327      49.54185 
1 1 1 10  -4  21 o 106.896 18.817  14.306    4.6788  10.130    5.9456  21.098    7.5826  89.922  25.951  129.126 25.228  -39.20411      36.19316 
1 1 1 10  -4  22 o 650.838 48.988  547.963   76.408  0.0000    0.0000  547.963   76.408  ?       ?       650.838 48.988  0.000000       48.98769 
1 1 1 10  -4  23 o 286.150 18.897  100.449   12.982  64.673    17.326  146.234   19.601  225.324 32.814  344.030 23.745  -118.7062      40.50390 
1 1 1 10  -4  24 o 184.642 18.248  42.095    8.0280  30.226    10.184  61.579    13.048  153.496 28.530  221.857 24.784  -68.36047      37.79210 
1 1 1 10  -4  25 o 167.083 25.513  35.485    9.9656  35.485    9.9656  0.0000    0.0000  167.083 25.513  ?       ?       0.000000       25.51293 
1 1 1 10  -4  26 o 154.264 18.383  29.681    6.7119  20.500    8.3684  46.238    11.238  125.102 28.364  190.815 24.995  -65.71294      37.80528 
1 1 1 10  -4  27 o 115.528 21.074  17.068    5.6613  17.232    6.8555  16.715    10.038  114.917 25.388  112.347 34.061  2.570450       42.48163 
1 1 1 10  -4  28 o 145.247 32.586  28.540    11.145  0.0000    0.0000  28.540    11.145  ?       ?       145.247 32.586  0.000000       32.58620 
1 1 1 10  -4  29 o 91.402  22.812  10.978    5.0176  5.2120    6.0916  23.145    8.8485  70.776  26.473  131.233 28.727  -60.45710      39.06502 
1 1 1 10  -4  30 o 140.422 20.909  25.412    6.8726  21.398    8.4984  32.998    11.684  125.368 28.699  154.382 32.383  -29.01348      43.27001 
1 1 1 10  -4  31 o 63.753  24.568  3.8986    5.3424  3.8986    5.3424  0.0000    0.0000  63.753  24.568  ?       ?       0.000000       24.56765 
1 1 1 10  -4  32 f 52.310  21.586  1.4541    4.4174  -0.4830   4.9651  8.8095    9.6753  49.714  21.752  86.632  33.144  -36.91738      39.64432 
1 1 1 10  -3  0  o 711.921 26.007  622.233   44.625  719.312   58.884  491.258   68.396  762.233 32.070  621.413 45.914  140.8203       56.00569 
1 1 1 10  -3  1  o 375.835 14.260  171.563   12.915  173.862   16.939  168.372   19.961  377.530 18.643  370.645 22.412  6.885223       29.15186 
1 1 1 10  -3  2  o 462.672 26.395  263.422   29.361  0.0000    0.0000  263.422   29.361  ?       ?       462.672 26.395  0.000000       26.39548 
1 1 1 10  -3  3  o 457.421 20.416  255.505   22.490  254.712   28.630  256.783   36.342  455.037 26.171  454.258 33.371  0.7796631      42.40973 
1 1 1 10  -3  4  o 522.612 23.504  334.508   29.579  332.956   47.671  335.480   37.717  515.179 38.609  520.983 30.116  -5.803223      48.96513 
1 1 1 10  -3  5  o 209.876 12.823  53.561    6.4661  53.561    6.4661  0.0000    0.0000  209.876 12.823  ?       ?       0.000000       12.82267 
1 1 1 10  -3  6  f 460.364 18.695  258.102   20.735  269.542   29.318  246.653   29.329  468.566 26.019  447.799 27.258  20.76712       37.68309 
1 1 1 10  -3  7  o 667.571 32.625  550.190   52.422  559.135   106.900 547.357   60.151  648.585 69.345  663.381 37.713  -14.79565      78.93658 
1 1 1 10  -3  8  o 415.731 31.938  213.463   31.810  0.0000    0.0000  213.463   31.810  ?       ?       415.731 31.938  0.000000       31.93808 
1 1 1 10  -3  9  o 1055.72 41.648  1382.54   105.943 1425.26   149.847 1339.85   149.804 1057.89 58.904  1023.80 60.883  34.08655       84.71380 
1 1 1 10  -3  10 o 307.763 15.738  115.005   11.655  125.756   19.247  108.781   14.645  320.490 25.075  298.689 20.432  21.80106       32.34541 
1 1 1 10  -3  11 o 438.870 23.231  234.597   24.526  224.644   34.591  244.660   34.781  427.286 33.808  446.336 32.500  -19.05023      46.89597 
1 1 1 10  -3  12 o 516.600 37.900  328.683   46.940  328.683   46.940  0.0000    0.0000  516.600 37.900  ?       ?       0.000000       37.89989 
1 1 1 10  -3  13 o 314.066 18.390  119.881   13.883  117.273   19.590  122.513   19.677  309.484 26.473  316.451 25.985  -6.966583      37.09504 
1 1 1 10  -3  14 o 403.333 21.854  197.934   21.201  198.594   29.896  197.267   30.069  402.409 31.012  400.994 31.308  1.414551       44.06716 
1 1 1 10  -3  15 o 464.501 35.028  265.595   38.992  0.0000    0.0000  265.595   38.992  ?       ?       464.501 35.028  0.000000       35.02824 
1 1 1 10  -3  16 o 192.451 12.652  44.994    5.8459  43.993    7.1325  47.041    10.204  189.961 15.692  195.586 21.990  -5.625092      27.01508 
1 1 1 10  -3  17 o 409.919 22.246  204.857   21.933  173.636   30.861  236.721   31.177  374.590 34.513  439.143 29.579  -64.55353      45.45440 
1 1 1 10  -3  18 o 228.880 23.597  64.444    12.853  64.444    12.853  0.0000    0.0000  228.880 23.597  ?       ?       0.000000       23.59736 
1 1 1 10  -3  19 f 174.137 15.712  37.057    6.5344  31.887    8.9584  42.935    9.5520  160.026 23.921  186.622 21.599  -26.59610      32.22929 
1 1 1 10  -3  20 o 427.886 23.315  224.058   23.994  154.772   33.427  297.697   34.462  350.352 40.250  491.605 29.167  -141.2532      49.70736 
1 1 1 10  -3  21 o 134.877 25.529  23.009    8.0086  0.0000    0.0000  23.009    8.0086  ?       ?       134.877 25.529  0.000000       25.52902 
1 1 1 10  -3  22 o 332.408 19.886  135.400   15.886  90.766    21.614  187.837   23.427  267.690 34.226  390.133 25.005  -122.4438      42.38728 
1 1 1 10  -3  23 o 391.033 22.898  188.604   21.523  139.079   29.322  246.457   31.691  329.528 37.524  444.060 29.732  -114.5315      47.87565 
1 1 1 10  -3  24 o 290.912 30.040  107.062   20.795  107.062   20.795  0.0000    0.0000  290.912 30.040  ?       ?       0.000000       30.03958 
1 1 1 10  -3  25 o 246.502 18.481  75.046    10.918  55.633    14.261  102.543   16.972  208.390 29.141  285.936 24.832  -77.54562      38.28656 
1 1 1 10  -3  26 o 247.775 19.089  76.176    11.331  58.680    14.700  101.787   17.785  213.273 29.325  283.387 26.296  -70.11380      39.38840 
1 1 1 10  -3  27 o 221.428 30.243  63.958    15.745  0.0000    0.0000  63.958    15.745  ?       ?       221.428 30.243  0.000000       30.24255 
1 1 1 10  -3  28 f 148.883 19.900  28.083    6.9739  21.247    8.6043  41.170    11.906  126.063 28.891  176.752 28.899  -50.68972      40.86420 
1 1 1 10  -3  29 o 69.453  21.545  6.1136    3.9875  4.0377    4.6375  12.001    7.8097  62.402  23.145  95.261  30.238  -32.85963      38.07926 
1 1 1 10  -3  30 o 139.547 27.051  26.153    8.7843  26.153    8.7843  0.0000    0.0000  139.547 27.051  ?       ?       0.000000       27.05058 
1 1 1 10  -3  31 o 136.975 20.932  24.401    6.7027  15.994    7.9971  44.251    12.289  107.103 29.828  179.982 29.287  -72.87991      41.80227 
1 1 1 10  -3  32 o 61.847  23.467  3.9160    4.8251  7.2903    6.1088  -1.6811   7.8678  76.388  26.792  59.662  26.674  16.72626       37.80667 
1 1 1 10  -2  0  o 486.413 19.693  288.722   23.078  296.799   32.620  280.629   32.654  490.631 27.651  476.724 28.502  13.90677       39.71104 
1 1 1 10  -2  1  o 763.634 42.653  736.729   78.323  0.0000    0.0000  736.729   78.323  ?       ?       763.634 42.653  0.000000       42.65344 
1 1 1 10  -2  2  o 520.386 18.743  330.059   23.509  304.025   36.138  349.159   30.954  495.544 30.352  533.598 24.090  -38.05341      38.75022 
1 1 1 10  -2  3  o 276.079 11.377  92.443    7.5666  97.239    11.746  89.042    9.8925  282.299 17.318  270.434 15.213  11.86465       23.05142 
1 1 1 10  -2  4  o 145.415 14.966  25.925    5.1790  25.925    5.1790  0.0000    0.0000  145.415 14.966  ?       ?       0.000000       14.96562 
1 1 1 10  -2  5  o 244.107 11.740  72.320    6.8986  77.443    13.035  70.326    8.1306  251.043 21.721  240.426 14.069  10.61674       25.87886 
1 1 1 10  -2  6  o 671.480 29.556  555.327   47.797  569.660   76.630  546.200   61.150  669.588 47.716  661.396 38.462  8.191895       61.28748 
1 1 1 10  -2  7  f 598.401 29.022  440.303   41.802  418.199   85.548  447.236   47.911  563.862 63.972  601.452 33.124  -37.58984      72.03899 
1 1 1 10  -2  8  o 599.418 34.274  443.845   49.392  0.0000    0.0000  443.845   49.392  ?       ?       599.418 34.274  0.000000       34.27373 
1 1 1 10  -2  9  o 669.587 29.169  549.115   47.040  561.036   60.142  530.332   75.494  673.853 37.112  649.850 48.469  24.00244       61.04485 
1 1 1 10  -2  10 o 622.583 27.475  473.371   41.196  475.970   52.576  469.239   66.302  622.013 35.154  613.914 45.048  8.098450       57.14136 
1 1 1 10  -2  11 o 442.415 25.714  238.846   27.346  238.846   27.346  0.0000    0.0000  442.415 25.714  ?       ?       0.000000       25.71372 
1 1 1 10  -2  12 o 498.388 22.387  302.009   26.867  304.256   34.103  298.332   43.624  499.151 28.417  492.293 36.975  6.857452       46.63315 
1 1 1 10  -2  13 o 597.788 26.778  435.377   38.548  427.482   49.127  448.024   62.181  590.510 34.612  602.092 43.062  -11.58154      55.24759 
1 1 1 10  -2  14 o 726.490 51.831  658.657   90.311  0.0000    0.0000  658.657   90.311  ?       ?       726.490 51.831  0.000000       51.83118 
1 1 1 10  -2  15 f 774.346 38.321  738.264   71.418  723.560   100.920 753.015   101.080 758.513 55.494  774.464 54.407  -15.95148      77.71595 
1 1 1 10  -2  16 o 767.985 38.103  727.512   70.426  720.155   99.523  734.891   99.671  755.475 54.942  763.504 54.430  -8.029053      77.33827 
1 1 1 10  -2  17 o 315.578 26.387  122.268   19.920  122.268   19.920  0.0000    0.0000  315.578 26.387  ?       ?       0.000000       26.38703 
1 1 1 10  -2  18 o 810.261 40.306  815.159   78.597  797.123   110.941 833.333   111.366 789.147 58.650  807.851 57.476  -18.70477      82.11816 
1 1 1 10  -2  19 o 217.994 16.179  57.950    8.4541  42.286    11.499  76.377    12.472  184.154 26.637  249.699 20.880  -65.54536      33.84513 
1 1 1 10  -2  20 o 216.122 23.732  57.713    12.179  0.0000    0.0000  57.713    12.179  ?       ?       216.122 23.732  0.000000       23.73153 
1 1 1 10  -2  21 f 229.096 16.535  64.125    9.0838  42.962    12.160  90.847    13.664  184.816 28.140  272.025 20.968  -87.20908      35.09297 
1 1 1 10  -2  22 o 303.225 19.118  112.692   13.924  84.945    18.900  145.628   20.592  259.810 30.726  343.117 25.031  -83.30728      39.63144 
1 1 1 10  -2  23 o 429.489 28.643  230.434   29.530  171.627   35.879  353.922   51.992  363.534 41.630  523.516 41.475  -159.9823      58.76451 
1 1 1 10  -2  24 o 198.627 25.112  49.693    11.773  49.693    11.773  0.0000    0.0000  198.627 25.112  ?       ?       0.000000       25.11154 
1 1 1 10  -2  25 o 242.524 19.036  72.842    11.057  51.404    14.060  107.584   17.898  199.512 30.128  292.264 25.626  -92.75212      39.55186 
1 1 1 10  -2  26 o 198.865 31.673  51.809    14.697  0.0000    0.0000  51.809    14.697  ?       ?       198.865 31.673  0.000000       31.67342 
1 1 1 10  -2  27 o 84.907  21.701  9.3487    4.4645  8.8457    5.3375  10.521    8.1463  82.990  24.765  91.931  30.987  -8.941521      39.66742 
1 1 1 10  -2  28 o 65.441  21.576  5.2071    3.9535  6.9645    4.7059  0.9910    7.2889  74.301  23.458  63.895  27.133  10.40561       35.86730 
1 1 1 10  -2  29 o 39.726  17.508  -0.7706   3.2696  -0.7706   3.2696  0.0000    0.0000  39.726  17.508  ?       ?       0.000000       17.50754 
1 1 1 10  -2  30 o 330.501 23.222  140.932   18.411  96.606    23.330  214.122   29.979  259.544 38.389  397.347 31.509  -137.8025      49.66367 
1 1 1 10  -2  31 o 76.602  21.641  7.7648    4.1780  5.3673    4.7826  15.489    8.5845  67.111  23.692  104.841 31.435  -37.73006      39.36366 
1 1 1 10  -1  0  o 180.816 12.123  39.784    5.2616  0.0000    0.0000  39.784    5.2616  ?       ?       180.816 12.123  0.000000       12.12309 
1 1 1 10  -1  1  o 129.648 9.5704  20.446    2.9744  18.019    4.1645  22.972    4.2497  121.007 14.547  137.061 12.998  -16.05344      19.50787 
1 1 1 10  -1  2  f 132.558 8.5216  21.336    2.7127  21.755    4.2144  21.039    3.5447  133.311 13.271  131.338 11.288  1.972778       17.42227 
1 1 1 10  -1  3  o 135.217 13.972  22.407    4.4955  22.407    4.4955  0.0000    0.0000  135.217 13.972  ?       ?       0.000000       13.97187 
1 1 1 10  -1  4  o 235.822 21.212  68.368    11.948  68.368    11.948  0.0000    0.0000  235.822 21.212  ?       ?       0.000000       21.21210 
1 1 1 10  -1  5  o 117.046 9.7820  16.688    2.7389  15.256    3.2068  20.548    5.2657  111.590 12.097  128.895 17.363  -17.30492      21.16127 
1 1 1 10  -1  6  o 446.895 18.018  243.113   19.400  246.495   23.306  235.480   35.011  449.193 21.554  435.340 33.570  13.85336       39.89399 
1 1 1 10  -1  7  o 553.689 40.564  383.606   53.847  0.0000    0.0000  383.606   53.847  ?       ?       553.689 40.564  0.000000       40.56395 
1 1 1 10  -1  8  o 533.992 23.140  347.937   29.760  363.231   37.934  323.456   47.994  543.982 28.989  509.674 39.308  34.30814       48.84137 
1 1 1 10  -1  9  f 216.711 14.659  57.126    7.6244  68.521    10.818  45.880    10.747  236.870 19.079  192.779 23.581  44.09064       30.33307 
1 1 1 10  -1  10 o 283.301 24.255  98.297    16.430  98.297    16.430  0.0000    0.0000  283.301 24.255  ?       ?       0.000000       24.25527 
1 1 1 10  -1  11 o 450.629 23.705  247.334   25.699  236.489   36.276  258.259   36.411  438.398 34.554  458.592 33.110  -20.19403      47.85636 
1 1 1 10  -1  12 o 893.786 43.830  985.794   94.288  938.230   133.269 1033.47   133.419 861.023 64.582  905.863 61.369  -44.84052      89.08932 
1 1 1 10  -1  13 o 208.458 22.002  53.296    10.906  0.0000    0.0000  53.296    10.906  ?       ?       208.458 22.002  0.000000       22.00158 
1 1 1 10  -1  14 o 404.461 21.806  199.094   21.214  194.301   29.933  203.930   30.070  397.801 31.423  407.734 30.775  -9.932587      43.98283 
1 1 1 10  -1  15 o 396.430 21.482  191.349   20.483  174.103   28.862  208.852   29.075  376.051 32.097  412.725 29.371  -36.67386      43.50753 
1 1 1 10  -1  16 o 333.853 22.052  136.032   17.674  133.998   21.602  140.149   30.739  330.369 27.329  335.181 38.696  -4.811523      47.37305 
1 1 1 10  -1  17 o 547.929 40.261  373.184   52.887  373.184   52.887  0.0000    0.0000  547.929 40.261  ?       ?       0.000000       40.26101 
1 1 1 10  -1  18 o 1088.60 54.351  1504.95   142.390 1468.71   201.166 1541.35   201.575 1045.49 80.315  1073.81 78.293  -28.32190      112.1617 
1 1 1 10  -1  19 o 1004.11 50.225  1278.70   121.366 1246.30   171.293 1311.37   171.984 964.502 74.131  991.797 72.323  -27.29437      103.5668 
1 1 1 10  -1  20 o 553.466 42.781  387.101   56.721  0.0000    0.0000  387.101   56.721  ?       ?       553.466 42.781  0.000000       42.78141 
1 1 1 10  -1  21 o 117.203 16.090  17.006    4.4328  10.946    5.8161  25.406    6.8474  92.885  25.270  142.858 20.435  -49.97364      32.49860 
1 1 1 10  -1  22 o 304.778 19.366  113.985   14.176  85.385    19.167  148.521   21.062  260.074 31.145  346.159 25.379  -86.08478      40.17585 
1 1 1 10  -1  23 o 180.520 23.648  40.858    10.059  40.858    10.059  0.0000    0.0000  180.520 23.648  ?       ?       0.000000       23.64804 
1 1 1 10  -1  24 o 267.202 18.581  88.051    11.912  67.862    15.533  116.873   18.559  231.013 28.451  305.382 25.403  -74.36911      38.14155 
1 1 1 10  -1  25 o 102.397 30.967  13.564    8.3048  0.0000    0.0000  13.564    8.3048  ?       ?       102.397 30.967  0.000000       30.96720 
1 1 1 10  -1  26 o 403.672 24.385  205.357   23.654  143.930   31.471  285.116   35.861  325.449 40.960  469.111 31.853  -143.6613      51.88767 
1 1 1 10  -1  27 o 248.588 19.593  77.334    11.664  56.521    14.688  112.863   19.190  207.184 30.257  296.070 27.150  -88.88560      40.65245 
1 1 1 10  -1  28 o 225.036 20.458  64.038    10.993  45.000    12.861  115.682   21.182  183.503 30.070  295.871 30.072  -112.3685      42.52652 
1 1 1 10  -1  29 o 53.418  18.409  3.3010    2.8777  3.2057    3.0211  4.2345    9.4533  53.420  18.833  77.086  31.670  -23.66611      36.84620 
1 1 1 10  -1  30 o 116.905 18.724  17.595    5.1062  16.178    5.6483  23.935    11.944  110.802 21.892  127.951 36.739  -17.14977      42.76670 
1 1 1 10  -1  31 o 120.754 38.260  21.870    12.508  0.0000    0.0000  21.870    12.508  ?       ?       120.754 38.260  0.000000       38.25970 
1 1 1 10  0   0  o 803.315 32.036  799.992   62.005  828.737   108.952 786.222   75.408  795.414 57.117  790.895 39.619  4.519287       69.51246 
1 1 1 10  0   1  f 726.014 28.528  650.008   49.906  639.984   70.506  660.072   70.649  712.310 41.175  723.871 40.589  -11.56110      57.81696 
1 1 1 10  0   2  o 285.751 14.218  99.294    9.7775  102.006   16.016  97.683    12.345  287.901 23.240  282.758 18.180  5.142303       29.50654 
1 1 1 10  0   3  o 261.904 13.814  83.409    8.7040  83.409    8.7040  0.0000    0.0000  261.904 13.814  ?       ?       0.000000       13.81448 
1 1 1 10  0   4  o 385.323 15.883  180.587   14.743  173.938   20.769  187.341   20.932  376.603 22.952  391.072 22.263  -14.46899      31.97557 
1 1 1 10  0   5  o 526.088 21.123  337.944   26.774  326.639   37.836  349.283   37.891  513.979 30.630  531.957 29.621  -17.97766      42.61023 
1 1 1 10  0   6  o 693.828 50.294  613.934   83.675  0.0000    0.0000  613.934   83.675  ?       ?       693.828 50.294  0.000000       50.29446 
1 1 1 10  0   7  o 124.166 9.0528  18.737    2.6951  19.565    3.9499  18.016    3.6865  126.436 13.131  121.320 12.778  5.116585       18.32230 
1 1 1 10  0   8  o 649.006 28.056  515.773   43.856  531.862   56.067  490.411   70.393  656.287 35.519  624.861 47.007  31.42590       58.91715 
1 1 1 10  0   9  o 332.726 26.614  135.777   21.201  135.777   21.201  0.0000    0.0000  332.726 26.614  ?       ?       0.000000       26.61443 
1 1 1 10  0   10 o 327.834 18.469  130.675   14.558  122.599   20.525  138.851   20.653  316.161 27.153  336.887 25.584  -20.72662      37.30728 
1 1 1 10  0   11 o 344.387 19.226  144.180   15.922  143.626   22.470  144.738   22.563  342.487 27.404  343.817 27.410  -1.330566      38.75936 
1 1 1 10  0   12 o 634.360 45.679  498.614   69.488  0.0000    0.0000  498.614   69.488  ?       ?       634.360 45.679  0.000000       45.67871 
1 1 1 10  0   13 o 441.987 23.159  237.805   24.626  229.943   34.763  245.723   34.889  432.603 33.547  447.515 32.515  -14.91214      46.71793 
1 1 1 10  0   14 o 348.009 19.512  147.304   16.328  150.701   23.005  143.855   23.178  350.749 27.384  342.473 28.285  8.276031       39.36915 
1 1 1 10  0   15 o 397.957 21.471  192.879   20.552  186.324   28.971  199.520   29.162  389.221 31.089  403.057 30.188  -13.83582      43.33365 
1 1 1 10  0   16 o 348.757 27.847  149.382   23.252  149.382   23.252  0.0000    0.0000  348.757 27.847  ?       ?       0.000000       27.84676 
1 1 1 10  0   17 o 159.959 14.182  31.226    5.4200  28.676    7.4187  34.145    7.9376  152.243 20.721  166.457 20.162  -14.21359      28.91177 
1 1 1 10  0   18 o 774.199 38.653  744.463   72.017  746.381   101.627 742.527   102.071 763.989 55.476  761.685 55.896  2.304688       78.75296 
1 1 1 10  0   19 o 411.229 32.126  209.637   31.642  0.0000    0.0000  209.637   31.642  ?       ?       411.229 32.126  0.000000       32.12626 
1 1 1 10  0   20 o 321.611 19.044  126.405   14.720  120.957   20.201  132.573   21.494  312.633 27.030  327.277 27.457  -14.64404      38.52895 
1 1 1 10  0   21 o 144.123 15.654  25.550    5.3595  26.723    7.0438  23.937    8.2594  146.501 20.474  137.307 25.864  9.194275       32.98700 
1 1 1 10  0   22 o 203.390 21.818  51.348    10.546  51.348    10.546  0.0000    0.0000  203.390 21.818  ?       ?       0.000000       21.81768 
1 1 1 10  0   23 o 175.160 16.447  37.793    6.8738  27.220    8.7648  54.685    11.079  146.061 25.799  209.478 22.246  -63.41646      34.06562 
1 1 1 10  0   24 o 78.001  19.558  7.7834    3.6757  5.9080    4.1816  14.158    7.7096  69.554  22.132  104.364 29.368  -34.80944      36.77337 
1 1 1 10  0   25 o 236.304 30.772  72.365    17.139  0.0000    0.0000  72.365    17.139  ?       ?       236.304 30.772  0.000000       30.77214 
1 1 1 10  0   26 o 285.150 20.572  101.680   14.067  78.495    17.948  138.611   22.652  244.939 31.047  327.888 28.911  -82.94968      42.42370 
1 1 1 10  0   27 o 335.968 21.559  142.260   17.394  88.408    21.959  232.958   28.498  254.367 36.828  424.375 27.971  -170.0078      46.24625 
1 1 1 10  0   28 o 114.727 21.555  17.118    5.7511  17.118    5.7511  0.0000    0.0000  114.727 21.555  ?       ?       0.000000       21.55498 
1 1 1 10  0   29 o 110.793 17.582  15.687    4.5459  13.396    5.0643  25.194    10.315  100.945 21.443  134.155 32.248  -33.20990      38.72621 
1 1 1 10  0   30 o 52.984  24.220  -3.4682   6.9262  0.0000    0.0000  -3.4682   6.9262  ?       ?       52.984  24.220  0.000000       24.22008 
1 1 1 10  0   31 o 94.029  33.328  11.852    9.4714  0.0000    0.0000  11.852    9.4714  ?       ?       94.029  33.328  0.000000       33.32764 
1 1 1 10  1   0  o 186.819 9.6953  42.342    4.3579  40.784    6.0405  44.032    6.2932  182.867 13.784  190.045 13.810  -7.177658      19.51202 
1 1 1 10  1   1  f 94.383  10.455  10.913    2.3424  11.233    4.0491  10.752    2.8716  94.486  18.413  93.281  13.113  1.204948       22.60475 
1 1 1 10  1   2  o 78.597  15.413  7.7572    2.8202  7.7572    2.8202  0.0000    0.0000  78.597  15.413  ?       ?       0.000000       15.41334 
1 1 1 10  1   3  o 176.513 12.513  37.938    5.2977  35.766    7.3440  40.293    7.6496  170.530 18.115  181.181 17.714  -10.65097      25.33676 
1 1 1 10  1   4  o 136.364 8.9030  22.583    2.9150  21.265    4.0722  23.968    4.1745  131.844 12.961  140.109 12.471  -8.264740      17.98663 
1 1 1 10  1   5  o 355.780 20.571  154.683   17.594  0.0000    0.0000  154.683   17.594  ?       ?       355.780 20.571  0.000000       20.57072 
1 1 1 10  1   6  o 325.690 13.324  128.703   10.455  136.883   12.464  109.282   19.204  335.613 15.424  297.590 27.024  38.02322       31.11537 
1 1 1 10  1   7  o 651.721 28.664  520.919   44.990  537.337   72.070  510.435   57.590  653.981 45.939  641.612 37.340  12.36938       59.19988 
1 1 1 10  1   8  f 172.593 12.987  36.251    5.3715  36.251    5.3715  0.0000    0.0000  172.593 12.987  ?       ?       0.000000       12.98651 
1 1 1 10  1   9  o 186.253 13.126  42.175    5.8643  43.235    6.5185  37.675    13.430  188.453 14.437  172.599 33.438  15.85373       36.42166 
1 1 1 10  1   10 o 411.587 21.747  206.155   21.533  217.310   30.384  194.900   30.520  421.087 30.086  398.263 32.012  22.82440       43.93072 
1 1 1 10  1   11 o 724.306 35.725  643.275   62.278  611.080   88.018  675.552   88.129  699.629 52.493  736.972 49.825  -37.34290      72.37468 
1 1 1 10  1   12 o 432.273 32.804  229.357   33.979  0.0000    0.0000  229.357   33.979  ?       ?       432.273 32.804  0.000000       32.80399 
1 1 1 10  1   13 o 231.353 15.203  65.055    8.4442  68.135    11.856  61.884    12.030  236.075 21.022  224.681 22.479  11.39403       30.77673 
1 1 1 10  1   14 o 394.717 21.165  189.653   20.096  192.110   28.380  187.182   28.459  395.640 29.934  390.395 30.436  5.245117       42.68936 
1 1 1 10  1   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   20 o 169.435 22.351  35.707    8.9199  37.647    11.296  32.494    14.538  172.681 28.058  157.879 38.494  14.80240       47.63480 
1 1 1 10  1   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   22 o 120.240 28.260  18.694    8.0641  18.694    8.0641  0.0000    0.0000  120.240 28.260  ?       ?       0.000000       28.26027 
1 1 1 10  1   23 o 302.691 38.849  120.151   27.736  120.151   27.736  0.0000    0.0000  302.691 38.849  ?       ?       0.000000       38.84908 
1 1 1 10  1   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  1   29 o 101.535 32.214  14.226    8.8648  0.0000    0.0000  14.226    8.8648  ?       ?       101.535 32.214  0.000000       32.21392 
1 1 1 10  1   30 o 107.286 33.418  16.448    9.5826  0.0000    0.0000  16.448    9.5826  ?       ?       107.286 33.418  0.000000       33.41791 
1 1 1 10  2   0  o 495.281 22.304  300.331   26.601  323.725   42.677  285.468   34.017  509.157 34.931  480.327 29.477  28.83014       45.70585 
1 1 1 10  2   1  o 394.847 22.274  191.057   21.146  191.057   21.146  0.0000    0.0000  394.847 22.274  ?       ?       0.000000       22.27370 
1 1 1 10  2   2  o 251.596 10.035  76.717    6.0830  77.382    7.8713  75.730    9.5847  252.352 12.963  249.201 16.016  3.150970       20.60496 
1 1 1 10  2   3  o 92.544  8.6706  10.447    1.9147  11.836    2.5992  8.7985    2.8312  98.253  11.155  83.992  14.485  14.26057       18.28229 
1 1 1 10  2   4  o 509.283 29.795  320.206   36.473  0.0000    0.0000  320.206   36.473  ?       ?       509.283 29.795  0.000000       29.79463 
1 1 1 10  2   5  f 613.814 26.872  462.276   39.725  455.429   63.567  466.664   50.885  601.114 44.109  613.540 34.492  -12.42560      55.99377 
1 1 1 10  2   6  o 729.806 28.440  653.258   50.014  651.385   70.653  655.139   70.807  722.849 40.649  724.952 40.619  -2.103088      57.46547 
1 1 1 10  2   7  o 693.369 26.649  587.639   44.526  602.187   62.900  573.027   63.039  697.712 37.479  680.086 38.552  17.62598       53.76783 
1 1 1 10  2   8  o 346.758 20.990  146.539   17.490  146.539   17.490  0.0000    0.0000  346.758 20.990  ?       ?       0.000000       20.98992 
1 1 1 10  2   9  o 377.789 19.961  173.579   18.141  177.401   25.530  169.680   25.783  380.588 27.981  371.980 28.938  8.607819       40.25321 
1 1 1 10  2   10 o 585.469 29.130  418.544   41.045  417.259   57.943  419.840   58.150  581.157 41.573  582.955 41.590  -1.797546      58.80518 
1 1 1 10  2   11 o 373.979 29.094  171.311   26.061  0.0000    0.0000  171.311   26.061  ?       ?       373.979 29.094  0.000000       29.09372 
1 1 1 10  2   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  2   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  2   14 o 291.898 24.206  104.348   16.905  104.348   16.905  0.0000    0.0000  291.898 24.206  ?       ?       0.000000       24.20591 
1 1 1 10  2   15 o 594.945 29.748  433.838   42.592  443.190   60.175  424.449   60.293  596.899 42.027  583.641 43.094  13.25806       60.19415 
1 1 1 10  2   16 o 315.627 20.619  121.578   15.626  125.797   19.222  113.359   26.830  320.262 25.060  300.837 37.771  19.42429       45.32816 
1 1 1 10  2   17 o 650.101 48.192  533.960   75.100  0.0000    0.0000  533.960   75.100  ?       ?       650.101 48.192  0.000000       48.19212 
1 1 1 10  2   18 o 301.517 17.808  110.839   12.905  110.518   17.992  111.178   18.521  299.625 25.104  300.365 25.790  -0.7398071     35.99066 
1 1 1 10  2   19 f 124.562 13.964  19.052    4.1270  21.065    5.5777  16.618    6.1349  130.334 18.224  114.606 22.973  15.72797       29.32368 
1 1 1 10  2   20 o 276.967 23.810  94.855    15.766  94.855    15.766  0.0000    0.0000  276.967 23.810  ?       ?       0.000000       23.80981 
1 1 1 10  2   21 o 145.578 14.201  26.010    4.9276  26.432    6.3409  25.365    7.8294  145.968 18.401  141.713 23.722  4.255463       30.02250 
1 1 1 10  2   22 o 322.720 19.867  128.363   15.404  135.324   20.481  119.297   23.373  329.022 25.995  306.045 32.111  22.97668       41.31442 
1 1 1 10  2   23 o 157.125 25.674  31.564    9.4029  0.0000    0.0000  31.564    9.4029  ?       ?       157.125 25.674  0.000000       25.67354 
1 1 1 10  2   24 o 313.172 19.403  121.616   14.598  117.466   18.509  128.445   23.745  304.922 25.373  315.171 31.634  -10.24893      40.55231 
1 1 1 10  2   25 o 320.807 20.555  128.564   15.836  121.200   19.017  145.223   28.604  308.507 25.768  329.614 36.559  -21.10690      44.72733 
1 1 1 10  2   26 o 208.502 18.611  54.439    9.2697  54.439    9.2697  0.0000    0.0000  208.502 18.611  ?       ?       0.000000       18.61052 
1 1 1 10  2   27 o 242.476 16.705  73.324    9.7194  68.792    11.437  85.107    18.441  232.927 20.548  252.066 30.953  -19.13924      37.15232 
1 1 1 10  2   28 o 208.074 14.810  53.852    7.3908  53.515    8.8363  54.635    13.484  206.014 17.945  201.995 28.437  4.019302       33.62570 
1 1 1 10  2   29 o 100.242 31.724  13.983    8.6018  0.0000    0.0000  13.983    8.6018  ?       ?       100.242 31.724  0.000000       31.72385 
1 1 1 10  2   30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  3   0  o 742.402 38.540  690.917   68.840  690.917   68.840  0.0000    0.0000  742.402 38.540  ?       ?       0.000000       38.53971 
1 1 1 10  3   1  o 392.479 17.985  187.766   16.996  198.744   27.193  180.728   21.773  401.010 28.269  383.686 23.619  17.32401       36.83732 
1 1 1 10  3   2  o 260.887 12.438  82.640    7.8111  81.496    12.502  83.373    10.004  257.833 20.246  261.561 15.918  -3.727386      25.75456 
1 1 1 10  3   3  f 536.109 31.628  355.694   40.754  0.0000    0.0000  355.694   40.754  ?       ?       536.109 31.628  0.000000       31.62765 
1 1 1 10  3   4  o 571.478 24.241  399.633   33.369  381.644   53.387  411.168   42.749  551.886 40.347  577.312 30.783  -25.42603      50.74923 
1 1 1 10  3   5  o 509.459 20.180  316.135   24.771  323.593   34.940  308.599   35.123  513.240 28.308  500.904 29.170  12.33588       40.64777 
1 1 1 10  3   6  o 679.495 29.248  566.026   47.868  568.128   61.182  562.708   76.860  677.409 37.557  668.972 47.906  8.437927       60.87341 
1 1 1 10  3   7  o 87.113  16.768  9.5054    3.3986  9.5054    3.3986  0.0000    0.0000  87.113  16.768  ?       ?       0.000000       16.76832 
1 1 1 10  3   8  o 105.799 9.8665  13.645    2.4911  11.537    3.0009  18.317    4.4676  96.775  13.187  122.032 15.514  -25.25716      20.36154 
1 1 1 10  3   9  o 461.214 23.361  258.976   25.927  248.419   36.481  269.751   36.855  449.579 33.860  468.844 32.767  -19.26434      47.11820 
1 1 1 10  3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  3   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  3   12 o 542.896 27.249  359.715   35.600  354.221   50.203  365.273   50.491  535.641 39.091  544.096 38.690  -8.454590      55.00034 
1 1 1 10  3   13 o 349.804 26.874  149.929   22.522  149.929   22.522  0.0000    0.0000  349.804 26.874  ?       ?       0.000000       26.87435 
1 1 1 10  3   14 o 658.211 32.751  532.197   51.880  526.875   73.240  537.557   73.501  648.977 47.065  655.711 46.737  -6.734375      66.32825 
1 1 1 10  3   15 o 146.729 12.758  26.249    4.4744  25.230    6.1655  27.383    6.5035  143.062 18.267  149.103 18.461  -6.040802      25.97084 
1 1 1 10  3   16 f 545.242 40.060  370.558   52.364  0.0000    0.0000  370.558   52.364  ?       ?       545.242 40.060  0.000000       40.05993 
1 1 1 10  3   17 o 1196.30 60.204  1853.38   173.320 1887.81   244.914 1818.83   245.308 1164.17 87.786  1138.92 89.945  25.25623       125.6843 
1 1 1 10  3   18 o 711.179 35.955  630.180   61.533  668.546   86.597  591.054   87.452  722.260 49.971  675.610 54.067  46.64996       73.62254 
1 1 1 10  3   19 o 208.473 19.834  53.505    9.8622  53.505    9.8622  0.0000    0.0000  208.473 19.834  ?       ?       0.000000       19.83353 
1 1 1 10  3   20 o 388.886 24.772  187.072   23.137  180.533   27.002  205.134   44.879  380.022 29.666  394.790 48.077  -14.76755      56.49287 
1 1 1 10  3   21 o 370.917 21.362  169.687   19.049  177.486   25.533  159.899   28.605  376.397 28.306  354.400 33.843  21.99683       44.12021 
1 1 1 10  3   22 o 408.674 31.964  212.888   31.286  0.0000    0.0000  212.888   31.286  ?       ?       408.674 31.964  0.000000       31.96369 
1 1 1 10  3   23 o 343.948 19.262  146.357   15.931  125.754   20.341  179.042   25.621  315.044 27.004  375.306 28.489  -60.26190      39.25373 
1 1 1 10  3   24 o 352.238 44.126  171.213   36.703  0.0000    0.0000  171.213   36.703  ?       ?       352.238 44.126  0.000000       44.12591 
1 1 1 10  3   25 f 153.371 27.541  30.873    9.8230  30.873    9.8230  0.0000    0.0000  153.371 27.541  ?       ?       0.000000       27.54113 
1 1 1 10  3   26 o 154.573 19.345  30.279    7.0615  27.911    9.7881  32.848    10.197  144.223 29.116  157.379 27.858  -13.15657      40.29656 
1 1 1 10  3   27 o 85.202  25.661  9.5737    5.7112  0.0000    0.0000  9.5737    5.7112  ?       ?       85.202  25.661  0.000000       25.66138 
1 1 1 10  3   28 o 90.980  23.687  11.078    5.2529  0.0000    0.0000  11.078    5.2529  ?       ?       90.980  23.687  0.000000       23.68695 
1 1 1 10  3   29 o 59.949  24.504  2.3884    5.6233  0.0000    0.0000  2.3884    5.6233  ?       ?       59.949  24.504  0.000000       24.50423 
1 1 1 10  4   0  f 230.078 12.604  64.328    6.9744  59.925    10.761  67.518    9.1585  220.816 20.416  235.227 16.226  -14.41141      26.07914 
1 1 1 10  4   1  o 550.311 23.908  370.955   31.687  379.956   50.438  365.086   40.728  550.858 38.162  543.177 31.189  7.681458       49.28621 
1 1 1 10  4   2  o 495.047 36.190  305.609   42.954  0.0000    0.0000  305.609   42.954  ?       ?       495.047 36.190  0.000000       36.18974 
1 1 1 10  4   3  o 365.721 17.391  162.794   15.311  139.452   30.058  170.973   17.793  333.113 38.058  374.374 19.756  -41.26181      42.88049 
1 1 1 10  4   4  o 492.098 19.714  294.846   23.373  299.292   41.319  292.754   28.344  491.299 35.066  489.319 24.067  1.980042       42.53051 
1 1 1 10  4   5  o 45.789  13.069  2.5979    1.5159  2.4750    1.7504  2.9665    3.0316  45.504  14.299  53.184  18.855  -7.680462      23.66342 
1 1 1 10  4   6  o 537.880 29.548  354.588   38.223  354.588   38.223  0.0000    0.0000  537.880 29.548  ?       ?       0.000000       29.54803 
1 1 1 10  4   7  o 492.983 24.372  296.249   28.917  281.488   40.430  311.707   41.375  477.957 35.286  503.372 34.250  -25.41476      49.17515 
1 1 1 10  4   8  o 737.880 32.086  666.056   57.022  669.535   72.826  660.544   91.669  736.699 41.109  726.784 52.600  9.914612       66.75874 
1 1 1 10  4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   11 o 233.928 17.428  66.648    9.7719  64.204    16.905  67.874    11.975  227.228 31.675  235.575 21.286  -8.346848      38.16262 
1 1 1 10  4   12 o 518.826 55.446  340.756   68.374  340.756   68.374  0.0000    0.0000  518.826 55.446  ?       ?       0.000000       55.44563 
1 1 1 10  4   13 o 607.143 30.390  451.761   44.404  445.299   62.536  458.332   63.060  598.053 43.612  606.903 43.323  -8.850525      61.47248 
1 1 1 10  4   14 o 525.733 26.717  338.087   33.799  329.930   47.550  346.417   48.051  515.718 38.468  528.718 37.896  -13.00043      53.99865 
1 1 1 10  4   15 o 883.086 64.352  1010.32   136.256 0.0000    0.0000  1010.32   136.256 ?       ?       883.086 64.352  0.000000       64.35207 
1 1 1 10  4   16 o 380.517 20.201  176.601   18.491  173.207   25.905  180.126   26.403  374.836 28.848  382.297 28.819  -7.461670      40.77694 
1 1 1 10  4   17 o 305.740 17.497  113.951   12.861  124.971   17.886  102.153   18.507  319.046 23.383  287.440 26.984  31.60553       35.70631 
1 1 1 10  4   18 o 192.706 13.986  45.291    6.4626  50.827    8.6716  38.374    9.6925  203.591 17.822  175.548 23.456  28.04269       29.45859 
1 1 1 10  4   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  4   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   0  o 444.211 22.654  241.418   24.215  257.056   49.887  236.597   27.696  449.010 46.702  438.735 26.268  10.27509       53.58281 
1 1 1 10  5   1  o 791.177 35.323  776.370   67.301  815.195   105.673 749.875   87.295  795.570 55.363  769.509 47.216  26.06073       72.76292 
1 1 1 10  5   2  o 142.650 12.017  24.805    4.1002  0.0000    0.0000  24.805    4.1002  ?       ?       142.650 12.017  0.000000       12.01739 
1 1 1 10  5   3  o 222.953 12.139  60.335    6.5091  56.319    9.8061  63.499    8.7029  214.477 19.139  228.306 15.889  -13.82921      24.87461 
1 1 1 10  5   4  o 391.400 15.823  185.951   14.921  182.551   20.762  189.584   21.458  386.737 22.331  394.079 22.650  -7.341888      31.80717 
1 1 1 10  5   5  o 763.582 41.505  722.744   76.226  722.744   76.226  0.0000    0.0000  763.582 41.505  ?       ?       0.000000       41.50545 
1 1 1 10  5   6  o 95.812  9.1463  11.193    2.0900  7.0783    2.9245  15.489    2.9880  74.988  16.594  112.644 11.133  -37.65556      19.98215 
1 1 1 10  5   7  o 374.110 19.808  170.163   17.827  166.417   24.472  174.400   26.022  368.695 27.695  377.274 28.787  -8.579590      39.94619 
1 1 1 10  5   8  o 516.950 30.357  326.829   37.720  0.0000    0.0000  326.829   37.720  ?       ?       516.950 30.357  0.000000       30.35720 
1 1 1 10  5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   10 o 728.862 35.146  651.619   61.662  623.513   86.341  680.877   88.092  706.787 50.942  739.331 49.641  -32.54425      71.12879 
1 1 1 10  5   11 o 421.862 21.444  216.595   21.769  208.355   29.983  225.781   31.656  412.043 30.354  428.919 30.775  -16.87613      43.22551 
1 1 1 10  5   12 o 635.777 44.967  503.706   68.575  503.706   68.575  0.0000    0.0000  635.777 44.967  ?       ?       0.000000       44.96659 
1 1 1 10  5   13 o 502.132 30.153  309.544   36.385  282.902   62.373  323.286   44.796  470.397 56.022  511.222 36.536  -40.82559      66.88331 
1 1 1 10  5   14 o 447.063 26.537  244.848   28.512  237.214   46.662  249.397   36.019  434.048 45.190  449.298 33.446  -15.24969      56.22071 
1 1 1 10  5   15 o 529.306 39.823  349.698   50.515  0.0000    0.0000  349.698   50.515  ?       ?       529.306 39.823  0.000000       39.82293 
1 1 1 10  5   16 o 87.965  14.621  9.6301    2.9962  12.988    3.8684  4.5955    4.7368  102.215 16.217  66.144  23.556  36.07076       28.59862 
1 1 1 10  5   17 o 284.621 42.084  103.962   28.047  0.0000    0.0000  103.962   28.047  ?       ?       284.621 42.084  0.000000       42.08393 
1 1 1 10  5   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  5   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   0  o 548.641 23.231  367.729   30.701  372.149   38.591  360.106   50.674  550.062 29.164  536.992 39.361  13.07007       48.98778 
1 1 1 10  6   1  o 214.339 13.930  55.880    7.1694  0.0000    0.0000  55.880    7.1694  ?       ?       214.339 13.930  0.000000       13.93041 
1 1 1 10  6   2  o 489.942 18.447  291.787   21.780  288.703   30.129  295.162   31.522  485.738 25.785  490.919 26.697  -5.180847      37.11584 
1 1 1 10  6   3  o 204.709 12.060  50.870    5.9337  54.146    8.8402  48.184    8.0048  210.587 17.547  198.666 16.848  11.92094       24.32642 
1 1 1 10  6   4  o 228.425 19.427  63.755    10.612  63.755    10.612  0.0000    0.0000  228.425 19.427  ?       ?       0.000000       19.42748 
1 1 1 10  6   5  o 360.211 20.471  157.925   17.729  164.749   23.920  149.608   26.409  366.804 27.205  348.530 31.733  18.27417       41.79876 
1 1 1 10  6   6  o 730.764 31.173  652.759   54.870  633.181   86.517  665.932   70.969  712.484 50.627  735.125 40.140  -22.64117      64.60900 
1 1 1 10  6   7  o 503.636 38.558  312.743   46.527  0.0000    0.0000  312.743   46.527  ?       ?       503.636 38.558  0.000000       38.55846 
1 1 1 10  6   8  o 365.512 31.614  164.152   27.623  176.418   35.766  146.018   43.487  377.134 39.885  338.461 55.114  38.67264       68.03248 
1 1 1 10  6   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   10 o 491.776 25.935  295.145   30.683  302.720   41.840  286.333   45.130  495.828 35.181  481.007 39.203  14.82162       52.67389 
1 1 1 10  6   11 o 652.857 47.258  532.594   73.982  532.594   73.982  0.0000    0.0000  652.857 47.258  ?       ?       0.000000       47.25837 
1 1 1 10  6   12 o 208.198 14.305  52.727    7.1464  54.014    9.0394  50.582    11.670  210.277 17.978  202.398 24.373  7.879364       30.28653 
1 1 1 10  6   13 f 760.227 39.255  716.638   71.804  714.974   99.411  718.453   103.826 749.692 55.315  749.779 57.804  -0.8697510E-01 80.00613 
1 1 1 10  6   14 o 165.614 28.113  34.465    10.839  0.0000    0.0000  34.465    10.839  ?       ?       165.614 28.113  0.000000       28.11288 
1 1 1 10  6   15 o 145.307 24.200  26.456    8.1910  0.0000    0.0000  26.456    8.1910  ?       ?       145.307 24.200  0.000000       24.19976 
1 1 1 10  6   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   0  o 265.507 24.773  86.660    15.696  0.0000    0.0000  86.660    15.696  ?       ?       265.507 24.773  0.000000       24.77256 
1 1 1 10  7   1  o 487.171 19.627  288.619   23.037  282.781   27.243  303.268   43.156  481.439 23.510  495.056 36.362  -13.61761      43.29996 
1 1 1 10  7   2  o 108.875 8.8913  14.420    2.3167  15.752    4.0752  13.784    2.8161  113.028 15.329  106.185 11.151  6.842819       18.95574 
1 1 1 10  7   3  o 567.208 31.248  394.340   42.625  394.340   42.625  0.0000    0.0000  567.208 31.248  ?       ?       0.000000       31.24836 
1 1 1 10  7   4  o 348.478 19.993  147.755   16.750  144.858   22.562  151.311   25.000  343.839 27.407  350.999 29.783  -7.159973      40.47415 
1 1 1 10  7   5  o 379.564 20.710  175.235   18.906  178.337   25.477  171.433   28.205  381.768 27.834  373.537 31.572  8.230774       42.08913 
1 1 1 10  7   6  o 648.578 47.315  522.362   73.578  0.0000    0.0000  522.362   73.578  ?       ?       648.578 47.315  0.000000       47.31530 
1 1 1 10  7   7  o 447.341 27.908  244.497   29.990  238.840   48.023  248.114   38.398  437.595 46.151  448.949 35.721  -11.35379      58.36032 
1 1 1 10  7   8  o 735.239 77.065  702.573   134.763 702.573   134.763 0.0000    0.0000  735.239 77.065  ?       ?       0.000000       77.06467 
1 1 1 10  7   9  o 243.171 27.135  72.898    15.659  72.898    15.659  0.0000    0.0000  243.171 27.135  ?       ?       0.000000       27.13527 
1 1 1 10  7   10 o 1075.44 78.765  1520.02   203.084 1520.02   203.084 0.0000    0.0000  1075.44 78.765  ?       ?       0.000000       78.76476 
1 1 1 10  7   11 o 145.501 12.626  25.807    4.3913  25.104    5.2266  27.493    8.0974  143.148 15.364  148.574 23.344  -5.426422      27.94585 
1 1 1 10  7   12 o 257.566 28.037  82.003    17.153  86.851    19.869  67.817    33.988  264.306 31.775  226.443 60.867  37.86360       68.66199 
1 1 1 10  7   13 o 325.227 30.501  130.849   23.669  0.0000    0.0000  130.849   23.669  ?       ?       325.227 30.501  0.000000       30.50072 
1 1 1 10  7   14 o 298.380 18.736  108.638   13.429  108.038   17.277  109.552   21.342  296.460 24.354  297.136 30.169  -0.6760864     38.77206 
1 1 1 10  7   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   0  o 288.697 15.140  101.197   10.515  110.763   12.778  81.126    18.509  301.773 17.615  255.876 30.565  45.89644       35.27808 
1 1 1 10  8   1  o 145.795 11.317  25.855    3.9523  25.947    4.9231  25.687    6.6289  145.743 14.170  144.232 19.539  1.511856       24.13655 
1 1 1 10  8   2  o 615.096 34.608  464.655   51.185  464.655   51.185  0.0000    0.0000  615.096 34.608  ?       ?       0.000000       34.60811 
1 1 1 10  8   3  o 368.344 21.982  165.244   19.459  162.271   24.362  170.482   32.342  364.010 27.936  371.317 36.551  -7.307587      46.00415 
1 1 1 10  8   4  f 542.262 23.972  357.832   31.305  370.406   38.953  334.897   52.607  550.620 29.410  520.130 42.257  30.48987       51.48421 
1 1 1 10  8   5  f 360.978 29.519  159.766   25.501  0.0000    0.0000  159.766   25.501  ?       ?       360.978 29.519  0.000000       29.51924 
1 1 1 10  8   6  o 495.035 36.684  301.719   43.531  0.0000    0.0000  301.719   43.531  ?       ?       495.035 36.684  0.000000       36.68411 
1 1 1 10  8   7  o 1198.83 59.411  1809.89   171.416 1759.30   239.888 1862.68   245.032 1155.47 86.625  1189.92 85.873  -34.44946      121.9759 
1 1 1 10  8   8  o 268.390 17.224  87.633    11.101  96.290    14.351  74.736    17.516  280.835 21.327  245.639 30.170  35.19542       36.94654 
1 1 1 10  8   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   10 o 503.638 26.759  310.287   32.420  311.324   43.453  308.985   48.689  501.785 36.111  498.254 40.834  3.530975       54.51067 
1 1 1 10  8   11 o 97.566  12.828  11.718    2.9484  12.814    3.6190  9.5536    5.0844  101.738 15.199  87.138  23.594  14.60081       28.06572 
1 1 1 10  8   12 o 367.206 33.453  167.262   29.332  0.0000    0.0000  167.262   29.332  ?       ?       367.206 33.453  0.000000       33.45322 
1 1 1 10  8   13 o 471.760 26.179  273.102   29.699  269.524   40.051  277.472   44.266  465.329 35.930  470.801 39.303  -5.471344      53.25113 
1 1 1 10  8   14 o 437.227 24.321  234.600   25.572  237.389   34.750  231.306   37.766  436.778 33.203  429.676 36.759  7.101898       49.53483 
1 1 1 10  8   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  8   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   0  o 1222.55 52.380  1865.51   154.243 2022.49   244.439 1761.66   198.824 1244.22 81.829  1172.42 70.570  71.80420       108.0564 
1 1 1 10  9   1  o 885.469 38.242  963.687   81.558  986.282   104.039 927.667   131.363 890.975 48.551  855.062 64.101  35.91302       80.41257 
1 1 1 10  9   2  o 139.347 16.977  23.857    5.5935  23.857    5.5935  0.0000    0.0000  139.347 16.977  ?       ?       0.000000       16.97679 
1 1 1 10  9   3  o 641.667 28.478  502.264   44.007  500.472   55.214  505.386   72.865  638.544 35.961  637.732 47.671  0.8125610      59.71400 
1 1 1 10  9   4  o 318.308 19.158  123.227   14.654  121.801   19.691  124.997   21.939  315.444 26.090  319.111 28.786  -3.666748      38.84941 
1 1 1 10  9   5  o 448.625 35.701  247.910   38.348  0.0000    0.0000  247.910   38.348  ?       ?       448.625 35.701  0.000000       35.70061 
1 1 1 10  9   6  o 906.110 44.881  1017.38   97.875  1033.90   136.106 999.689   140.848 902.399 62.867  884.768 66.424  17.63098       91.45671 
1 1 1 10  9   7  o 585.510 30.971  420.120   43.624  413.608   59.578  427.648   64.053  576.932 43.085  585.676 45.661  -8.744263      62.77925 
1 1 1 10  9   8  f 311.208 24.418  118.598   18.199  118.598   18.199  0.0000    0.0000  311.208 24.418  ?       ?       0.000000       24.41831 
1 1 1 10  9   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   10 o 796.727 49.177  798.981   94.131  839.874   111.946 700.283   173.916 810.877 57.558  696.090 106.901 114.7872       121.4117 
1 1 1 10  9   11 o 528.695 43.022  350.589   54.439  0.0000    0.0000  350.589   54.439  ?       ?       528.695 43.022  0.000000       43.02222 
1 1 1 10  9   12 o 336.597 19.850  138.306   16.059  140.838   21.428  135.062   24.255  338.230 26.452  330.036 30.796  8.194031       40.59724 
1 1 1 10  9   13 f 135.782 12.927  22.541    4.1866  24.147    5.4795  20.288    6.4893  140.042 16.525  127.189 21.925  12.85334       27.45479 
1 1 1 10  9   14 o 177.882 26.939  39.779    11.207  39.779    11.207  0.0000    0.0000  177.882 26.939  ?       ?       0.000000       26.93903 
1 1 1 10  9   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  9   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  0  o 515.350 22.859  323.031   28.370  306.003   37.868  344.817   42.832  499.836 31.541  530.198 33.635  -30.36118      46.11044 
1 1 1 10  10  1  o 218.827 15.609  58.246    8.1922  58.246    8.1922  0.0000    0.0000  218.827 15.609  ?       ?       0.000000       15.60925 
1 1 1 10  10  2  o 370.978 18.052  167.105   16.120  163.974   19.566  173.719   28.440  366.928 22.191  376.047 31.619  -9.118286      38.62904 
1 1 1 10  10  3  o 528.001 24.088  339.393   30.625  329.844   38.056  356.941   51.588  519.181 30.496  537.590 40.036  -18.40894      50.32764 
1 1 1 10  10  4  o 243.562 24.323  72.810    14.111  0.0000    0.0000  72.810    14.111  ?       ?       243.562 24.323  0.000000       24.32256 
1 1 1 10  10  5  o 632.211 31.510  489.660   47.943  481.798   66.289  498.283   69.423  622.638 44.390  632.687 45.759  -10.04950      63.75249 
1 1 1 10  10  6  o 909.080 39.149  1020.06   85.720  1051.42   108.766 968.659   139.261 917.107 49.305  867.689 66.998  49.41827       83.18457 
1 1 1 10  10  7  f 477.175 35.444  281.305   40.540  281.305   40.540  0.0000    0.0000  477.175 35.444  ?       ?       0.000000       35.44389 
1 1 1 10  10  8  o 623.385 32.684  478.068   49.018  494.864   67.846  459.725   70.899  629.082 44.969  604.261 49.020  24.82056       66.52208 
1 1 1 10  10  9  o 186.630 26.769  43.376    11.717  40.784    13.474  51.415    23.727  179.669 32.248  198.580 49.632  -18.91014      59.18820 
1 1 1 10  10  10 o 491.072 50.855  307.539   59.421  0.0000    0.0000  307.539   59.421  ?       ?       491.072 50.855  0.000000       50.85521 
1 1 1 10  10  11 o 140.595 12.833  24.138    4.3078  23.996    5.8784  24.303    6.3312  139.423 17.875  140.089 19.226  -0.6662292     26.25191 
1 1 1 10  10  12 o 418.734 23.200  214.971   23.362  216.041   32.082  213.764   34.087  416.860 32.126  413.758 34.436  3.102264       47.09469 
1 1 1 10  10  13 o 245.078 21.644  73.999    12.675  73.999    12.675  0.0000    0.0000  245.078 21.644  ?       ?       0.000000       21.64392 
1 1 1 10  10  14 f 442.712 27.590  243.389   29.342  233.733   35.134  265.648   53.344  430.675 34.068  448.836 50.081  -18.16101      60.56986 
1 1 1 10  10  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  10  24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  0  o 444.888 36.141  243.883   38.484  243.883   38.484  0.0000    0.0000  444.888 36.141  ?       ?       0.000000       36.14131 
1 1 1 10  11  1  o 1025.06 45.160  1300.06   111.486 1299.66   142.199 1300.69   179.600 1016.81 58.169  1004.55 74.587  12.25214       94.58789 
1 1 1 10  11  2  o 732.318 37.219  659.616   65.588  656.572   91.731  662.800   93.815  723.867 52.854  726.807 53.848  -2.940125      75.45304 
1 1 1 10  11  3  o 596.184 45.589  442.560   65.120  0.0000    0.0000  442.560   65.120  ?       ?       596.184 45.589  0.000000       45.58898 
1 1 1 10  11  4  o 416.445 29.753  212.853   29.717  229.991   55.110  205.827   35.286  424.928 55.010  407.863 36.211  17.06479       65.85846 
1 1 1 10  11  5  o 405.065 20.717  199.777   20.193  187.643   31.420  208.316   26.357  389.751 33.723  412.522 26.606  -22.77060      42.95514 
1 1 1 10  11  6  o 232.423 24.735  66.528    13.666  66.528    13.666  0.0000    0.0000  232.423 24.735  ?       ?       0.000000       24.73473 
1 1 1 10  11  7  o 622.922 31.866  477.150   47.763  488.680   66.884  465.151   68.231  624.995 44.620  608.630 46.794  16.36481       64.65792 
1 1 1 10  11  8  o 453.634 25.569  251.959   27.889  257.619   38.934  245.994   39.969  455.721 35.671  444.602 37.589  11.11923       51.82053 
1 1 1 10  11  9  o 611.617 47.237  472.897   69.209  0.0000    0.0000  472.897   69.209  ?       ?       611.617 47.237  0.000000       47.23682 
1 1 1 10  11  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  11 o 348.020 19.333  147.977   16.180  140.837   22.649  155.419   23.122  337.251 28.071  354.647 27.213  -17.39627      39.09664 
1 1 1 10  11  12 o 357.640 21.007  156.870   18.058  151.568   25.323  162.355   25.758  348.538 30.398  361.027 29.818  -12.48938      42.58103 
1 1 1 10  11  13 o 263.409 22.931  85.838    14.437  85.838    14.437  0.0000    0.0000  263.409 22.931  ?       ?       0.000000       22.93077 
1 1 1 10  11  14 o 242.234 15.808  71.812    9.1944  63.029    12.831  81.083    13.182  224.814 24.011  256.027 21.526  -31.21306      32.24723 
1 1 1 10  11  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  0  o 622.233 38.790  477.725   57.982  465.899   68.328  508.147   109.593 611.519 46.633  624.646 74.115  -13.12665      87.56530 
1 1 1 10  12  1  o 578.542 26.147  408.377   36.426  425.919   46.523  380.587   58.556  589.076 32.843  552.996 44.229  36.08014       55.08904 
1 1 1 10  12  2  o 443.059 30.161  240.924   32.069  0.0000    0.0000  240.924   32.069  ?       ?       443.059 30.161  0.000000       30.16057 
1 1 1 10  12  3  o 409.229 23.018  204.299   22.649  199.606   28.830  211.866   36.607  403.046 29.840  413.377 37.074  -10.33142      47.59114 
1 1 1 10  12  4  o 682.708 30.603  571.544   50.313  551.524   80.366  584.448   64.522  661.714 50.692  687.047 39.060  -25.33270      63.99505 
1 1 1 10  12  5  o 376.954 33.661  175.866   30.312  175.866   30.312  0.0000    0.0000  376.954 33.661  ?       ?       0.000000       33.66135 
1 1 1 10  12  6  o 110.854 15.299  15.170    3.9853  13.314    6.7931  16.144    4.9213  102.566 27.050  113.882 18.537  -11.31559      32.79213 
1 1 1 10  12  7  o 958.728 47.770  1157.39   110.221 1192.04   156.105 1122.94   155.648 952.837 68.314  922.390 70.428  30.44629       98.11653 
1 1 1 10  12  8  o 433.917 34.470  233.935   35.813  0.0000    0.0000  233.935   35.813  ?       ?       433.917 34.470  0.000000       34.46998 
1 1 1 10  12  9  o 521.247 28.393  334.746   35.595  318.621   50.690  350.432   49.995  502.422 42.179  528.458 39.472  -26.03580      57.76781 
1 1 1 10  12  10 o 224.924 16.612  61.827    8.9571  65.232    13.340  59.031    12.087  229.481 24.455  218.449 23.277  11.03223       33.76154 
1 1 1 10  12  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  12 o 296.667 24.945  109.228   17.701  109.228   17.701  0.0000    0.0000  296.667 24.945  ?       ?       0.000000       24.94542 
1 1 1 10  12  13 o 96.578  13.725  11.565    3.1101  7.3170    4.7813  14.680    4.0948  76.869  23.548  108.582 16.108  -31.71285      28.52985 
1 1 1 10  12  14 o 147.132 13.310  26.557    4.6770  18.225    6.8493  33.837    6.4018  119.136 24.628  165.648 16.215  -46.51176      29.48659 
1 1 1 10  12  15 o 236.724 30.123  71.953    16.826  0.0000    0.0000  71.953    16.826  ?       ?       236.724 30.123  0.000000       30.12307 
1 1 1 10  12  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  0  o 982.094 49.157  1206.25   116.181 1188.15   164.619 1224.20   163.993 956.125 71.841  971.979 70.362  -15.85406      100.5582 
1 1 1 10  13  1  o 748.795 56.589  711.615   101.542 0.0000    0.0000  711.615   101.542 ?       ?       748.795 56.589  0.000000       56.58887 
1 1 1 10  13  2  o 718.410 33.241  634.631   57.497  611.195   92.472  649.403   73.414  693.672 55.685  722.701 42.261  -29.02911      69.90543 
1 1 1 10  13  3  o 405.024 23.935  200.474   23.300  207.749   33.679  193.795   32.268  409.725 34.364  395.705 34.110  14.02002       48.41856 
1 1 1 10  13  4  o 791.292 47.779  786.757   90.850  789.507   109.794 780.786   161.795 785.209 58.334  751.340 91.052  33.86914       108.1363 
1 1 1 10  13  5  o 397.879 27.201  194.443   25.972  194.443   25.972  0.0000    0.0000  397.879 27.201  ?       ?       0.000000       27.20146 
1 1 1 10  13  6  o 838.092 37.525  872.115   75.733  872.695   97.494  871.232   120.259 830.440 48.844  819.094 61.258  11.34607       78.34725 
1 1 1 10  13  7  o 339.522 19.160  140.652   15.641  123.644   20.706  163.252   23.869  316.456 27.371  363.940 27.367  -47.48380      38.70580 
1 1 1 10  13  8  o 425.917 34.183  226.331   34.854  0.0000    0.0000  226.331   34.854  ?       ?       425.917 34.183  0.000000       34.18287 
1 1 1 10  13  9  o 475.099 25.458  278.023   29.093  288.937   42.448  268.354   39.954  479.145 36.981  462.118 36.098  17.02695       51.67846 
1 1 1 10  13  10 o 390.848 22.826  188.023   21.445  184.023   31.578  191.448   29.215  381.933 34.623  391.184 31.192  -9.250336      46.60149 
1 1 1 10  13  11 o 91.720  25.846  10.686    5.9669  10.686    5.9669  0.0000    0.0000  91.720  25.846  ?       ?       0.000000       25.84567 
1 1 1 10  13  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  13 o 257.546 17.443  81.598    10.782  71.530    16.102  89.780    14.516  237.244 28.696  268.549 22.599  -31.30487      36.52644 
1 1 1 10  13  14 o 184.040 18.567  42.070    8.1371  0.0000    0.0000  42.070    8.1371  ?       ?       184.040 18.567  0.000000       18.56729 
1 1 1 10  13  15 o 326.635 23.025  133.671   18.040  116.686   31.948  141.622   21.859  288.870 47.456  333.786 27.366  -44.91559      54.78093 
1 1 1 10  13  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  14  0  o 339.371 26.734  141.406   21.727  0.0000    0.0000  141.406   21.727  ?       ?       339.371 26.734  0.000000       26.73429 
1 1 1 10  14  1  o 531.823 30.094  347.424   38.481  326.763   55.310  366.809   53.574  510.123 45.384  542.477 41.215  -32.35391      61.30518 
1 1 1 10  14  2  o 380.637 20.133  176.559   18.435  176.558   23.436  176.561   29.857  379.508 25.732  377.644 33.082  1.863281       41.91071 
1 1 1 10  14  3  o 345.626 20.851  145.820   17.317  156.366   23.810  133.977   25.232  356.430 27.892  328.671 32.212  27.75955       42.60971 
1 1 1 10  14  4  o 261.099 28.314  84.463    17.562  84.463    17.562  0.0000    0.0000  261.099 28.314  ?       ?       0.000000       28.31370 
1 1 1 10  14  5  o 342.877 19.251  143.427   15.872  151.679   21.999  134.467   22.923  351.106 26.140  329.710 29.095  21.39642       39.11346 
1 1 1 10  14  6  o 598.864 29.653  442.542   42.739  448.524   50.094  426.539   81.931  600.515 34.701  568.877 60.587  31.63861       69.82052 
1 1 1 10  14  7  o 342.286 28.942  145.416   23.692  0.0000    0.0000  145.416   23.692  ?       ?       342.286 28.942  0.000000       28.94191 
1 1 1 10  14  8  o 396.334 23.953  193.472   22.812  187.748   34.156  198.081   30.650  385.062 37.204  397.902 32.180  -12.84009      49.19083 
1 1 1 10  14  9  o 346.743 21.170  147.826   17.638  146.986   27.241  148.432   23.144  341.162 33.506  345.123 28.017  -3.961212      43.67614 
1 1 1 10  14  10 o 340.810 30.779  146.263   25.052  146.263   25.052  0.0000    0.0000  340.810 30.779  ?       ?       0.000000       30.77875 
1 1 1 10  14  11 o 286.205 17.694  100.588   12.166  97.511    19.154  102.669   15.751  277.860 28.979  287.543 22.879  -9.683044      36.92188 
1 1 1 10  14  12 o 299.572 18.955  110.709   13.639  90.040    20.930  125.963   17.981  263.953 33.605  317.796 23.604  -53.84302      41.06614 
1 1 1 10  14  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  14  14 f 273.333 18.568  92.581    12.180  75.236    18.631  105.526   16.095  239.578 33.095  289.857 23.194  -50.27859      40.41304 
1 1 1 10  14  15 o 290.278 19.108  104.845   13.317  92.920    19.812  114.671   17.985  266.569 31.386  300.507 25.017  -33.93808      40.13641 
1 1 1 10  14  16 o 144.477 28.744  27.713    9.6732  27.713    9.6732  0.0000    0.0000  144.477 28.744  ?       ?       0.000000       28.74431 
1 1 1 10  14  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  15  0  o 260.693 20.007  83.082    12.496  70.150    18.979  92.979    16.603  236.379 34.254  274.888 25.301  -38.50876      42.58454 
1 1 1 10  15  1  o 313.914 16.104  119.822   12.164  131.268   15.352  100.513   19.939  328.072 19.470  284.891 29.412  43.18137       35.27207 
1 1 1 10  15  2  f 175.482 16.700  37.703    6.9900  44.288    11.370  33.702    8.8627  188.704 25.618  164.737 22.903  23.96693       34.36282 
1 1 1 10  15  3  o 221.850 29.505  61.471    15.411  61.471    15.411  0.0000    0.0000  221.850 29.505  ?       ?       0.000000       29.50456 
1 1 1 10  15  4  o 78.009  18.757  7.6989    3.4889  8.4474    7.6746  7.5039    3.9171  86.873  30.058  77.149  20.631  9.724686       36.45687 
1 1 1 10  15  5  o 560.935 33.732  391.919   45.469  413.029   58.630  360.061   72.025  570.568 42.876  522.117 58.123  48.45081       72.22668 
1 1 1 10  15  6  o 118.548 19.278  17.569    5.3280  0.0000    0.0000  17.569    5.3280  ?       ?       118.548 19.278  0.000000       19.27794 
1 1 1 10  15  7  o 415.771 24.843  213.482   24.823  201.109   37.264  223.352   33.283  396.806 39.419  421.765 32.948  -24.95941      51.37564 
1 1 1 10  15  8  o 171.987 15.550  36.299    6.3869  31.089    10.821  39.085    7.9121  155.618 29.888  177.892 18.702  -22.27409      35.25726 
1 1 1 10  15  9  o 492.680 39.271  312.817   46.325  312.817   46.325  0.0000    0.0000  492.680 39.271  ?       ?       0.000000       39.27128 
1 1 1 10  15  10 o 287.589 18.543  101.825   12.806  89.299    20.538  109.793   16.380  263.703 32.979  297.143 23.013  -33.43951      40.21429 
1 1 1 10  15  11 o 290.611 21.386  104.945   14.899  77.295    26.008  118.452   18.178  236.352 47.231  307.412 24.700  -71.05986      53.30027 
1 1 1 10  15  12 o 180.329 20.127  40.658    8.6134  0.0000    0.0000  40.658    8.6134  ?       ?       180.329 20.127  0.000000       20.12745 
1 1 1 10  15  13 o 120.787 13.607  18.044    3.8988  18.649    7.3508  17.808    4.5990  119.460 26.210  119.343 16.395  0.1168365      30.91503 
1 1 1 10  15  14 o 126.628 19.372  20.318    5.7341  0.0000    0.0000  20.318    5.7341  ?       ?       126.628 19.372  0.000000       19.37158 
1 1 1 10  15  15 o 21.343  10.323  -2.6247   1.6239  -2.6247   1.6239  0.0000    0.0000  21.343  10.323  ?       ?       0.000000       10.32296 
1 1 1 10  15  16 o 52.766  13.564  3.5501    1.7374  3.5062    3.3011  3.5670    2.0432  55.899  19.688  53.099  15.179  2.800301       24.85984 
1 1 1 10  15  17 f 103.523 27.529  14.500    6.9989  14.500    6.9989  0.0000    0.0000  103.523 27.529  ?       ?       0.000000       27.52922 
1 1 1 10  15  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  15  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  16  0  o 407.516 25.622  203.882   25.080  184.469   37.118  220.191   34.021  382.609 40.814  421.034 33.752  -38.42532      52.96156 
1 1 1 10  16  1  o 180.331 15.597  39.749    6.7238  37.178    9.2802  42.590    9.7553  173.106 22.756  185.579 22.215  -12.47337      31.80149 
1 1 1 10  16  2  o 114.392 32.769  16.586    9.5134  16.586    9.5134  0.0000    0.0000  114.392 32.769  ?       ?       0.000000       32.76942 
1 1 1 10  16  3  o 137.789 18.081  23.493    5.8698  18.544    9.9436  26.140    7.2720  120.378 33.160  144.807 21.449  -24.42873      39.49249 
1 1 1 10  16  4  o 134.655 17.571  22.441    5.5761  17.372    9.9746  24.745    6.7251  116.704 33.593  140.959 20.350  -24.25549      39.27615 
1 1 1 10  16  5  o 274.496 27.328  93.930    17.870  0.0000    0.0000  93.930    17.870  ?       ?       274.496 27.328  0.000000       27.32763 
1 1 1 10  16  6  o 340.042 22.565  142.635   18.420  124.587   28.320  155.870   24.251  311.361 38.493  353.263 28.681  -41.90192      48.00344 
1 1 1 10  16  7  o 421.062 23.979  219.432   24.275  223.915   37.140  216.089   32.074  418.275 37.166  413.682 32.372  4.592987       49.28733 
1 1 1 10  16  8  o 286.908 32.284  104.991   21.974  104.991   21.974  0.0000    0.0000  286.908 32.284  ?       ?       0.000000       32.28357 
1 1 1 10  16  9  o 336.786 21.517  140.603   17.403  135.482   27.644  143.966   22.399  323.110 36.051  337.943 27.697  -14.83279      45.46219 
1 1 1 10  16  10 o 149.174 16.303  27.572    5.7761  24.443    9.8238  29.225    7.1408  136.295 30.606  152.726 19.835  -16.43130      36.47120 
1 1 1 10  16  11 o 218.849 21.745  60.041    11.337  0.0000    0.0000  60.041    11.337  ?       ?       218.849 21.745  0.000000       21.74469 
1 1 1 10  16  12 o 190.988 16.572  45.188    7.5655  35.028    13.171  50.191    9.2423  161.047 34.886  200.462 19.337  -39.41472      39.88712 
1 1 1 10  16  13 o 122.705 14.342  18.706    4.1686  13.759    8.5636  20.242    4.7722  102.243 31.549  127.320 15.869  -25.07760      35.31530 
1 1 1 10  16  14 o 138.781 29.649  25.857    9.6324  25.857    9.6324  0.0000    0.0000  138.781 29.649  ?       ?       0.000000       29.64938 
1 1 1 10  16  15 o 146.965 20.595  27.643    7.1069  0.0000    0.0000  27.643    7.1069  ?       ?       146.965 20.595  0.000000       20.59465 
1 1 1 10  16  16 o 243.671 17.246  74.370    10.080  66.216    16.283  79.435    12.835  220.958 31.407  249.406 21.526  -28.44826      38.07579 
1 1 1 10  16  17 o 45.647  14.443  2.5515    1.7830  0.0000    0.0000  2.5515    1.7830  ?       ?       45.647  14.443  0.000000       14.44301 
1 1 1 10  16  18 o 186.749 32.821  48.960    14.258  0.0000    0.0000  48.960    14.258  ?       ?       186.749 32.821  0.000000       32.82093 
1 1 1 10  17  0  o 484.383 27.614  289.435   32.158  296.496   47.831  283.612   43.443  483.958 41.333  474.855 38.217  9.102478       56.29300 
1 1 1 10  17  1  o 191.224 22.175  45.292    10.048  45.292    10.048  0.0000    0.0000  191.224 22.175  ?       ?       0.000000       22.17505 
1 1 1 10  17  2  o 470.215 25.335  272.631   28.654  271.305   39.491  274.105   41.640  464.426 35.489  465.837 37.338  -1.410583      51.51310 
1 1 1 10  17  3  o 442.297 23.984  241.137   25.514  233.980   35.440  248.838   36.762  431.027 34.341  444.475 34.529  -13.44775      48.69845 
1 1 1 10  17  4  o 451.307 36.210  258.491   39.122  0.0000    0.0000  258.491   39.122  ?       ?       451.307 36.210  0.000000       36.20987 
1 1 1 10  17  5  o 361.270 22.506  161.183   19.532  150.184   30.150  169.137   25.640  342.159 37.091  367.357 29.148  -25.19876      47.17414 
1 1 1 10  17  6  o 492.562 28.203  303.669   33.398  297.042   50.379  308.865   44.609  474.920 44.455  489.775 38.024  -14.85474      58.49877 
1 1 1 10  17  7  o 265.921 32.315  90.727    20.321  90.727    20.321  0.0000    0.0000  265.921 32.315  ?       ?       0.000000       32.31523 
1 1 1 10  17  8  o 221.219 17.407  60.391    9.2217  66.231    15.380  57.113    11.523  227.720 28.604  213.465 22.707  14.25546       36.52151 
1 1 1 10  17  9  o 345.054 22.988  148.826   19.041  123.712   29.953  165.859   24.667  302.592 42.143  361.078 28.528  -58.48587      50.89106 
1 1 1 10  17  10 o 282.341 25.143  100.897   16.959  0.0000    0.0000  100.897   16.959  ?       ?       282.341 25.143  0.000000       25.14251 
1 1 1 10  17  11 o 185.473 17.138  42.754    7.5871  34.352    13.429  46.695    9.1955  158.682 35.895  192.917 20.035  -34.23526      41.10793 
1 1 1 10  17  12 o 338.688 22.488  144.770   18.284  119.172   29.653  160.472   23.224  290.585 43.613  352.953 27.470  -62.36758      51.54328 
1 1 1 10  17  13 o 68.593  26.009  4.6541    5.9245  4.6541    5.9245  0.0000    0.0000  68.593  26.009  ?       ?       0.000000       26.00885 
1 1 1 10  17  14 o 136.468 14.477  23.211    4.6969  26.309    9.1839  22.114    5.4658  139.919 28.164  132.198 17.560  7.720078       33.18921 
1 1 1 10  17  15 o 102.280 16.725  13.331    3.9872  50.822    26.362  12.454    4.0336  171.929 55.654  98.514  17.606  73.41470       58.37241 
1 1 1 10  17  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  17  17 o 73.979  15.554  7.0571    2.6898  0.0000    0.0000  7.0571    2.6898  ?       ?       73.979  15.554  0.000000       15.55433 
1 1 1 10  18  0  o 699.250 39.209  620.094   65.925  620.094   65.925  0.0000    0.0000  699.250 39.209  ?       ?       0.000000       39.20876 
1 1 1 10  18  1  o 441.538 24.883  240.918   26.418  237.121   37.029  244.853   37.700  432.765 35.760  439.771 35.819  -7.006165      50.61400 
1 1 1 10  18  2  o 176.723 19.067  38.615    8.0065  35.117    13.347  40.582    10.007  164.211 34.752  180.131 23.577  -15.91994      41.99435 
1 1 1 10  18  3  o 428.245 27.588  228.800   28.371  0.0000    0.0000  228.800   28.371  ?       ?       428.245 27.588  0.000000       27.58785 
1 1 1 10  18  4  o 358.559 19.882  158.278   17.143  148.212   30.423  162.962   20.752  338.439 37.883  362.305 23.857  -23.86606      44.76941 
1 1 1 10  18  5  o 296.946 19.891  108.902   14.177  109.505   22.780  108.521   18.113  292.220 32.859  294.200 25.761  -1.980347      41.75304 
1 1 1 10  18  6  o 350.614 36.682  160.287   30.591  160.287   30.591  0.0000    0.0000  350.614 36.682  ?       ?       0.000000       36.68179 
1 1 1 10  18  7  o 288.250 19.853  103.044   13.731  117.621   22.185  93.992    17.482  302.623 30.793  272.192 26.957  30.43124       40.92590 
1 1 1 10  18  8  o 181.065 17.441  40.687    7.5297  37.965    12.915  42.089    9.2678  169.270 32.788  182.962 21.384  -13.69206      39.14521 
1 1 1 10  18  9  o 221.605 21.096  61.623    11.151  0.0000    0.0000  61.623    11.151  ?       ?       221.605 21.096  0.000000       21.09633 
1 1 1 10  18  10 o 41.170  16.533  1.0234    2.5088  -1.8350   4.7775  2.1118    2.9479  46.351  20.750  48.353  18.344  -2.001926      27.69567 
1 1 1 10  18  11 o 172.877 16.828  37.288    6.9347  23.183    12.497  43.563    8.3358  128.822 37.755  186.264 18.794  -57.44275      42.17374 
1 1 1 10  18  12 o 222.545 32.220  66.766    16.808  66.766    16.808  0.0000    0.0000  222.545 32.220  ?       ?       0.000000       32.22025 
1 1 1 10  18  13 o 29.913  13.865  -1.9640   2.3835  1.9192    4.9268  -3.1506   2.7234  56.392  22.980  29.878  14.153  26.51378       26.98843 
1 1 1 10  18  14 o 187.746 16.433  44.193    7.3735  24.754    13.992  51.666    8.6758  129.405 40.393  202.406 17.940  -73.00067      44.19791 
1 1 1 10  18  15 o 89.042  18.656  10.336    3.8819  0.0000    0.0000  10.336    3.8819  ?       ?       89.042  18.656  0.000000       18.65634 
1 1 1 10  18  16 o 134.354 16.128  22.829    5.1268  0.0000    0.0000  22.829    5.1268  ?       ?       134.354 16.128  0.000000       16.12782 
1 1 1 10  19  0  o 319.044 22.544  125.837   17.252  137.859   27.274  117.818   22.275  328.812 34.889  305.643 30.599  23.16956       46.40606 
1 1 1 10  19  1  o 291.757 21.936  105.332   15.338  97.660    24.147  110.520   19.858  274.602 37.395  296.639 28.062  -22.03696      46.75271 
1 1 1 10  19  2  o 169.096 23.427  35.973    9.3072  0.0000    0.0000  35.973    9.3072  ?       ?       169.096 23.427  0.000000       23.42691 
1 1 1 10  19  3  o 82.866  22.340  8.7777    4.5704  11.418    8.3034  7.6302    5.4743  96.062  31.245  78.994  25.343  17.06826       40.23072 
1 1 1 10  19  4  o 384.322 23.775  184.315   21.952  181.133   34.790  186.421   28.296  370.662 39.484  382.272 30.924  -11.61035      50.15251 
1 1 1 10  19  5  o 176.688 21.631  39.230    9.0349  39.230    9.0349  0.0000    0.0000  176.688 21.631  ?       ?       0.000000       21.63112 
1 1 1 10  19  6  o 475.539 24.352  283.765   27.865  306.976   40.481  262.866   38.413  485.262 34.785  447.904 35.822  37.35791       49.93175 
1 1 1 10  19  7  o 40.929  18.369  -1.6363   3.7699  -9.7866   6.2170  3.1034    4.7410  41.636  20.153  59.992  23.137  -18.35587      30.68320 
1 1 1 10  19  8  o 168.254 21.350  35.846    8.4776  0.0000    0.0000  35.846    8.4776  ?       ?       168.254 21.350  0.000000       21.35026 
1 1 1 10  19  9  o 54.642  20.080  3.0459    3.4766  -7.7042   6.2876  7.7797    4.1724  44.409  21.170  77.583  21.522  -33.17387      30.18895 
1 1 1 10  19  10 o 132.899 16.620  22.178    5.2161  21.187    10.171  22.532    6.0760  123.994 33.283  133.038 19.496  -9.044174      38.57264 
1 1 1 10  19  11 o 79.698  28.519  7.4988    6.9511  7.4988    6.9511  0.0000    0.0000  79.698  28.519  ?       ?       0.000000       28.51887 
1 1 1 10  19  12 o 216.766 17.303  58.942    8.9799  51.700    15.642  62.502    10.967  192.344 34.973  221.467 20.754  -29.12337      40.66718 
1 1 1 10  19  13 o 161.990 15.823  32.930    6.1093  29.222    11.158  34.517    7.3008  144.031 32.823  164.678 18.694  -20.64687      37.77329 
1 1 1 10  19  14 o 267.789 42.952  108.312   26.830  0.0000    0.0000  108.312   26.830  ?       ?       267.789 42.952  0.000000       42.95206 
1 1 1 10  20  0  o 326.632 15.141  130.464   11.907  113.708   18.826  141.636   15.372  301.016 26.164  339.181 18.847  -38.16467      32.24552 
1 1 1 10  20  1  o 161.040 17.069  32.111    6.5352  0.0000    0.0000  32.111    6.5352  ?       ?       161.040 17.069  0.000000       17.06859 
1 1 1 10  20  2  o 196.038 18.615  47.679    8.7047  50.273    14.089  46.078    11.070  197.070 30.605  190.792 24.606  6.278351       39.27000 
1 1 1 10  20  3  f 69.275  22.378  5.8291    4.2636  -1.8964   8.8064  8.1945    4.8728  64.962  28.676  80.294  23.587  -15.33292      37.13042 
1 1 1 10  20  4  o 64.707  26.564  2.1297    6.6443  0.5616    8.1066  5.3390    11.597  66.763  28.491  87.160  35.353  -20.39741      45.40423 
1 1 1 10  20  5  f 380.826 28.514  185.660   26.025  184.147   35.858  187.343   37.833  368.448 41.005  369.464 43.231  -1.015656      59.58451 
1 1 1 10  20  6  o 250.895 19.521  78.580    11.731  62.347    19.381  87.967    14.738  213.040 39.122  263.699 23.393  -50.65862      45.58270 
1 1 1 10  20  7  o 179.018 21.972  40.731    9.2971  0.0000    0.0000  40.731    9.2971  ?       ?       179.018 21.972  0.000000       21.97176 
1 1 1 10  20  8  o 157.907 17.674  31.298    6.6222  32.459    11.536  30.727    8.0873  154.706 31.945  154.746 22.289  -0.3971863E-01 38.95285 
1 1 1 10  20  9  o 310.217 21.835  122.217   16.248  90.184    26.867  140.689   20.402  245.505 47.042  329.744 25.835  -84.23914      53.66890 
1 1 1 10  20  10 o 260.119 36.160  94.148    22.095  94.148    22.095  0.0000    0.0000  260.119 36.160  ?       ?       0.000000       36.16033 
1 1 1 10  20  11 o 129.581 17.086  21.276    5.2151  27.367    9.3808  18.551    6.2739  142.108 28.337  118.775 22.706  23.33230       36.31244 
1 1 1 10  20  12 o 280.857 20.309  100.672   13.678  92.476    23.035  105.135   16.999  251.902 39.148  283.060 25.136  -31.15758      46.52341 
1 1 1 10  20  13 o 103.282 19.052  13.861    4.5757  0.0000    0.0000  13.861    4.5757  ?       ?       103.282 19.052  0.000000       19.05249 
1 1 1 10  21  0  o 96.528  27.973  12.043    6.8949  0.0000    0.0000  12.043    6.8949  ?       ?       96.528  27.973  0.000000       27.97316 
1 1 1 10  21  1  o 580.443 24.425  422.271   34.151  422.279   43.095  422.259   55.991  573.804 31.226  561.243 41.619  12.56140       52.03098 
1 1 1 10  21  2  o 216.013 18.692  58.009    9.6521  55.065    16.190  59.632    12.022  203.837 34.103  217.344 23.274  -13.50676      41.28756 
1 1 1 10  21  3  o 72.566  28.226  4.5924    7.1009  8.9140    8.8474  -3.2311   11.904  88.674  32.118  73.445  32.825  15.22852       45.92442 
1 1 1 10  21  4  o 279.713 35.133  104.374   23.203  104.374   23.203  0.0000    0.0000  279.713 35.133  ?       ?       0.000000       35.13327 
1 1 1 10  21  5  o 404.665 24.399  207.947   23.727  202.269   35.655  212.460   31.786  384.926 38.901  400.870 33.139  -15.94385      51.10302 
1 1 1 10  21  6  o 255.789 25.426  84.224    15.494  0.0000    0.0000  84.224    15.494  ?       ?       255.789 25.426  0.000000       25.42649 
1 1 1 10  21  7  o 57.544  21.843  3.1417    4.1814  5.5058    7.1838  1.9305    5.1422  74.493  28.545  57.472  23.455  17.02128       36.94485 
1 1 1 10  21  8  o 229.484 18.880  66.364    10.367  50.196    17.686  74.829    12.797  185.832 40.562  241.900 22.158  -56.06728      46.21965 
1 1 1 10  21  9  o 291.665 27.193  111.995   18.927  93.243    25.075  136.831   28.857  251.471 42.836  309.172 39.567  -57.70042      58.31304 
1 1 1 10  21  10 o 122.240 22.655  19.689    6.4397  12.293    9.6833  25.553    8.6228  96.380  33.737  137.548 26.931  -41.16871      43.16795 
1 1 1 10  21  11 o 99.445  26.964  13.521    6.6352  8.4171    8.1774  23.358    11.352  83.621  30.785  126.626 35.639  -43.00575      47.09361 
1 1 1 10  22  0  o 324.408 20.150  131.060   15.703  122.589   23.951  137.447   20.797  306.044 32.934  328.684 26.431  -22.63968      42.22846 
1 1 1 10  22  1  o 98.549  21.832  12.576    5.0574  19.052    7.9393  8.1542    6.5608  120.028 27.925  82.044  27.808  37.98448       39.40971 
1 1 1 10  22  2  o 91.099  23.277  10.831    5.1376  -0.5269   9.7213  15.232    6.0517  70.070  30.552  108.007 23.847  -37.93702      38.75673 
1 1 1 10  22  3  o 328.191 37.176  146.312   28.938  146.312   28.938  0.0000    0.0000  328.191 37.176  ?       ?       0.000000       37.17635 
1 1 1 10  22  4  o 155.306 19.810  30.584    7.2587  10.244    12.099  42.022    9.0729  96.631  37.040  181.880 21.051  -85.24825      42.60411 
1 1 1 10  22  5  f 58.590  23.913  2.0290    5.3458  0.0000    0.0000  2.0290    5.3458  ?       ?       58.590  23.913  0.000000       23.91348 
1 1 1 10  22  6  o 127.374 19.890  20.823    5.9165  22.293    10.169  20.070    7.2746  126.479 32.971  122.897 25.360  3.581055       41.59533 
1 1 1 10  22  7  o 269.724 21.060  92.660    13.605  82.940    22.787  98.044    16.960  238.924 40.979  273.871 25.960  -34.94727      48.51014 
1 1 1 10  22  8  o 350.549 29.908  165.305   25.070  156.472   33.140  177.122   38.331  323.628 43.518  337.082 48.496  -13.45389      65.15874 
1 1 1 10  22  9  o 64.796  23.141  4.8514    4.5742  7.7506    7.2137  2.9017    5.9155  80.124  29.004  62.640  25.306  17.48395       38.49187 
1 1 1 10  23  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  23  1  o 143.570 20.543  26.266    6.9178  24.571    9.6726  28.040    9.8978  134.929 30.422  144.841 29.313  -9.911743      42.24612 
1 1 1 10  23  2  o 105.287 34.742  14.779    10.250  14.779    10.250  0.0000    0.0000  105.287 34.742  ?       ?       0.000000       34.74217 
1 1 1 10  23  3  o 212.503 19.179  56.950    9.7338  64.938    15.704  51.966    12.404  220.406 30.315  199.168 26.450  21.23822       40.23133 
1 1 1 10  23  4  o 161.567 23.552  33.939    8.9168  41.397    35.029  33.423    9.2205  155.340 61.984  159.761 24.702  -4.420883      66.72501 
1 1 1 10  23  5  o 97.714  27.257  12.893    6.6720  0.0000    0.0000  12.893    6.6720  ?       ?       97.714  27.257  0.000000       27.25688 
1 1 1 10  23  6  o 101.885 22.582  13.765    5.4085  13.632    9.3255  13.832    6.6392  100.044 33.144  100.889 26.805  -0.8453140     42.62646 
1 1 1 10  23  7  o 129.351 20.179  21.671    6.0961  19.080    10.922  22.843    7.3470  115.115 35.647  131.098 24.101  -15.98251      43.03025 
1 1 1 10  23  8  o 76.867  29.807  6.1188    7.9007  6.1188    7.9007  0.0000    0.0000  76.867  29.807  ?       ?       0.000000       29.80748 
1 1 1 10  24  0  o 270.133 17.644  91.189    11.444  83.578    24.183  93.385    12.991  239.512 43.420  272.129 19.911  -32.61729      47.76742 
1 1 1 10  24  1  o 113.222 35.460  17.828    10.774  17.828    10.774  0.0000    0.0000  113.222 35.460  ?       ?       0.000000       35.46003 
1 1 1 10  24  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 10  24  3  o 241.105 24.403  75.583    14.009  60.721    19.563  91.227    20.071  203.021 41.319  257.893 32.992  -54.87279      52.87454 
1 1 1 10  24  4  o 264.741 24.702  91.607    15.606  0.0000    0.0000  91.607    15.606  ?       ?       264.741 24.702  0.000000       24.70204 
1 1 1 10  24  5  o 202.040 19.782  52.175    9.5257  45.388    16.466  55.589    11.678  174.264 39.987  206.048 23.921  -31.78374      46.59572 
1 1 1 10  24  6  o 263.281 20.337  88.656    12.827  87.550    21.287  89.287    16.072  246.890 36.840  259.733 25.979  -12.84346      45.07820 
1 1 1 10  25  0  o 179.928 24.465  42.347    10.352  42.347    10.352  0.0000    0.0000  179.928 24.465  ?       ?       0.000000       24.46484 
1 1 1 10  25  1  o 210.388 20.341  56.534    10.203  61.885    16.873  53.450    12.811  210.265 34.429  200.354 27.185  9.910889       43.86750 
1 1 1 10  25  2  o 281.271 17.553  99.593    11.860  90.570    23.302  102.747   13.778  248.077 40.287  283.808 20.242  -35.73154      45.08641 
1 1 1 10  25  3  o 136.387 20.966  24.189    6.6829  0.0000    0.0000  24.189    6.6829  ?       ?       136.387 20.966  0.000000       20.96636 
1 1 1 10  26  0  o 118.290 24.556  18.772    6.7829  20.350    11.654  17.963    8.3413  118.086 36.864  113.390 30.008  4.695892       47.53336 
1 1 1 10  26  1  o 105.425 25.344  15.075    6.3707  14.287    10.708  15.506    7.9261  101.910 35.491  105.490 29.810  -3.579979      46.34866 
1 1 1 11  -28 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -28 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 4  o 318.709 19.507  127.324   14.938  132.138   24.069  124.308   19.050  315.109 32.086  310.798 25.616  4.311218       41.05700 
1 1 1 11  -27 5  o 170.792 21.799  37.248    8.7837  48.210    11.832  23.788    13.110  192.504 26.132  129.804 38.831  62.70029       46.80563 
1 1 1 11  -27 6  o 76.147  27.997  6.3585    6.7598  3.4231    8.7987  10.587    10.560  74.278  30.539  94.929  34.977  -20.65074      46.43316 
1 1 1 11  -27 7  o 113.152 24.275  16.824    6.4326  17.267    8.8829  16.336    9.3275  112.797 31.445  109.815 32.730  2.982475       45.38789 
1 1 1 11  -27 8  o 206.607 21.425  54.135    10.532  60.444    18.608  51.162    12.775  208.274 38.422  197.808 27.493  10.46568       47.24495 
1 1 1 11  -27 9  o 172.462 22.007  37.957    8.9544  25.884    13.845  46.638    11.740  135.130 39.775  189.339 26.401  -54.20863      47.73973 
1 1 1 11  -27 10 o 238.295 18.808  71.065    10.733  58.336    13.849  90.202    16.981  211.348 27.817  263.922 27.032  -52.57422      38.78856 
1 1 1 11  -27 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -27 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -26 0  o 176.498 15.986  38.783    6.7381  28.257    9.1776  51.090    9.9243  146.246 26.988  200.820 20.769  -54.57495      34.05416 
1 1 1 11  -26 1  o 232.327 29.151  71.062    15.991  0.0000    0.0000  71.062    15.991  ?       ?       232.327 29.151  0.000000       29.15066 
1 1 1 11  -26 2  o 80.064  28.126  7.6205    6.7341  -2.8119   9.4298  18.478    9.6198  64.912  29.098  116.271 32.835  -51.35908      43.87325 
1 1 1 11  -26 3  o 205.295 17.069  52.521    8.3835  56.079    12.551  49.655    11.265  208.339 25.484  196.500 24.260  11.83951       35.18521 
1 1 1 11  -26 4  o 45.250  21.402  -6.6823   6.1818  -8.0932   9.5125  -5.6510   8.1333  58.053  27.171  55.699  25.746  2.353882       37.43154 
1 1 1 11  -26 5  o 113.175 35.136  17.269    10.603  17.269    10.603  0.0000    0.0000  113.175 35.136  ?       ?       0.000000       35.13572 
1 1 1 11  -26 6  o 127.320 24.247  21.084    7.1809  11.339    10.078  31.133    10.234  96.667  34.367  153.544 28.663  -56.87778      44.75076 
1 1 1 11  -26 7  o 135.568 24.000  23.790    7.5678  22.590    12.253  24.531    9.6223  127.989 37.349  135.397 30.205  -7.408386      48.03452 
1 1 1 11  -26 8  o 240.469 22.332  73.069    12.817  0.0000    0.0000  73.069    12.817  ?       ?       240.469 22.332  0.000000       22.33238 
1 1 1 11  -26 9  o 210.779 17.118  55.185    8.6362  50.258    11.824  60.819    12.644  197.808 25.341  218.300 24.409  -20.49185      35.18417 
1 1 1 11  -26 10 o 65.865  26.594  2.8758    6.5292  3.2280    8.9656  2.4782    9.5272  74.830  30.803  75.027  31.391  -0.1972580     43.97962 
1 1 1 11  -26 11 o 260.589 24.872  86.561    15.458  86.561    15.458  0.0000    0.0000  260.589 24.872  ?       ?       0.000000       24.87154 
1 1 1 11  -26 12 f 130.781 22.926  22.040    6.9748  24.699    9.7813  19.289    9.9487  135.808 30.572  119.375 33.278  16.43275       45.18918 
1 1 1 11  -26 13 o 100.348 25.096  13.233    6.0635  0.7996    7.5539  35.757    10.167  64.763  27.566  165.984 26.243  -101.2209      38.06010 
1 1 1 11  -26 14 f 71.368  30.241  1.4896    9.0218  0.0000    0.0000  1.4896    9.0218  ?       ?       71.368  30.241  0.000000       30.24088 
1 1 1 11  -26 15 o 87.895  28.777  9.7558    7.0376  4.2789    9.4179  16.681    10.590  78.305  31.823  111.617 35.184  -33.31188      47.44042 
1 1 1 11  -26 16 o 141.488 24.112  25.922    7.9414  27.904    10.472  23.238    12.183  144.079 31.023  129.493 37.080  14.58568       48.34619 
1 1 1 11  -26 17 o 121.479 33.420  20.152    10.107  20.152    10.107  0.0000    0.0000  121.479 33.420  ?       ?       0.000000       33.42014 
1 1 1 11  -26 18 o 106.100 27.807  15.024    7.2078  24.250    9.9968  5.0348    10.402  133.679 31.496  82.284  33.442  51.39530       45.93902 
1 1 1 11  -26 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -26 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -26 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -26 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -26 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -25 0  o 195.047 24.162  48.890    11.134  0.0000    0.0000  48.890    11.134  ?       ?       195.047 24.162  0.000000       24.16178 
1 1 1 11  -25 1  o 199.800 19.222  50.078    9.1576  61.701    16.631  45.021    10.970  214.677 33.156  186.977 24.923  27.70020       41.47883 
1 1 1 11  -25 2  o 119.224 22.150  18.337    6.1410  18.124    8.5041  18.569    8.8773  116.251 30.075  117.479 30.894  -1.228355      43.11530 
1 1 1 11  -25 3  f 425.767 19.028  225.379   19.510  230.028   27.925  220.946   27.268  423.582 27.455  415.195 27.356  8.387268       38.75746 
1 1 1 11  -25 4  o 326.295 32.042  139.495   24.916  139.495   24.916  0.0000    0.0000  326.295 32.042  ?       ?       0.000000       32.04219 
1 1 1 11  -25 5  o 68.150  27.165  3.4500    6.7210  -2.0655   9.8544  8.2471    9.1902  68.126  30.191  87.426  32.553  -19.29995      44.39816 
1 1 1 11  -25 6  o 254.136 18.785  80.343    11.444  92.795    18.472  72.587    14.579  267.976 29.015  238.415 25.736  29.56091       38.78448 
1 1 1 11  -25 7  o 62.514  26.910  0.0140    7.3490  0.0000    0.0000  0.0140    7.3490  ?       ?       62.514  26.910  0.000000       26.91026 
1 1 1 11  -25 8  o 368.364 15.972  166.980   14.171  165.921   19.780  168.097   20.312  363.729 22.637  365.823 23.117  -2.093658      32.35451 
1 1 1 11  -25 9  o 173.442 16.878  37.345    6.9781  43.194    9.7385  31.172    10.004  184.871 22.267  154.654 27.816  30.21710       35.63080 
1 1 1 11  -25 10 o 332.893 21.550  138.499   17.226  138.499   17.226  0.0000    0.0000  332.893 21.550  ?       ?       0.000000       21.55000 
1 1 1 11  -25 11 o 347.614 18.282  149.552   15.289  141.089   21.456  158.281   21.791  332.860 26.929  353.459 25.712  -20.59875      37.23293 
1 1 1 11  -25 12 o 187.676 17.502  43.756    7.8384  35.759    10.231  55.120    12.196  166.480 26.331  208.103 24.760  -41.62280      36.14375 
1 1 1 11  -25 13 o 132.484 32.636  23.573    10.369  0.0000    0.0000  23.573    10.369  ?       ?       132.484 32.636  0.000000       32.63573 
1 1 1 11  -25 14 o 140.118 23.861  25.247    7.7827  41.094    11.967  13.634    10.245  177.468 28.927  103.589 34.749  73.87957       45.21409 
1 1 1 11  -25 15 o 173.192 23.191  38.193    9.4531  32.904    13.001  44.126    13.770  155.535 35.418  182.204 32.495  -26.66882      48.06668 
1 1 1 11  -25 16 o 158.434 47.741  36.525    19.764  36.525    19.764  0.0000    0.0000  158.434 47.741  ?       ?       0.000000       47.74120 
1 1 1 11  -25 17 o 116.106 34.083  18.188    10.178  8.0937    11.488  55.024    21.945  91.736  35.838  194.118 47.273  -102.3823      59.32213 
1 1 1 11  -25 18 o 55.727  24.624  -1.4609   6.5086  -6.0285   9.3969  2.7509    9.0236  60.391  27.828  73.912  30.708  -13.52178      41.44112 
1 1 1 11  -25 19 o 106.928 33.046  15.251    9.3911  0.0000    0.0000  15.251    9.3911  ?       ?       106.928 33.046  0.000000       33.04574 
1 1 1 11  -25 20 o 167.426 26.182  36.519    10.237  46.468    22.029  33.779    11.561  174.912 49.787  158.509 31.321  16.40291       58.81985 
1 1 1 11  -25 21 o 79.428  29.950  6.6073    7.8308  3.2677    11.126  9.8853    11.023  80.659  33.847  94.074  35.521  -13.41499      49.06474 
1 1 1 11  -25 22 f 167.209 24.307  36.240    9.5252  29.392    12.377  46.187    14.917  144.967 35.623  183.058 35.029  -38.09161      49.96038 
1 1 1 11  -25 23 o 67.453  30.724  -4.6336   11.018  -4.6336   11.018  0.0000    0.0000  67.453  30.724  ?       ?       0.000000       30.72437 
1 1 1 11  -25 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -25 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -24 0  o 177.677 29.961  41.617    12.395  0.0000    0.0000  41.617    12.395  ?       ?       177.677 29.961  0.000000       29.96127 
1 1 1 11  -24 1  o 128.234 21.685  21.045    6.4742  28.630    10.152  15.845    8.4055  147.043 29.621  109.107 30.651  37.93566       42.62534 
1 1 1 11  -24 2  o 142.745 16.867  25.418    5.7007  23.337    8.0353  27.527    8.0889  133.925 25.788  146.484 23.680  -12.55981      35.01083 
1 1 1 11  -24 3  o 357.424 22.119  159.866   18.993  159.866   18.993  0.0000    0.0000  357.424 22.119  ?       ?       0.000000       22.11857 
1 1 1 11  -24 4  o 177.787 21.019  39.743    8.8475  26.290    12.548  53.045    12.477  139.043 36.808  203.796 25.947  -64.75314      45.03417 
1 1 1 11  -24 5  o 275.879 20.381  94.740    13.479  83.974    19.245  105.105   18.884  254.051 32.092  287.166 27.576  -33.11484      42.31264 
1 1 1 11  -24 6  o 143.226 32.924  27.326    11.146  0.0000    0.0000  27.326    11.146  ?       ?       143.226 32.924  0.000000       32.92385 
1 1 1 11  -24 7  o 306.897 16.464  115.840   12.154  106.941   21.796  119.856   14.641  287.618 31.927  310.996 19.600  -23.37808      37.46271 
1 1 1 11  -24 8  o 171.889 18.255  36.743    7.4598  47.677    13.333  31.760    9.0005  191.936 29.733  157.826 24.408  34.10957       38.46864 
1 1 1 11  -24 9  o 160.775 23.688  32.829    8.9192  32.829    8.9192  0.0000    0.0000  160.775 23.688  ?       ?       0.000000       23.68788 
1 1 1 11  -24 10 o 243.008 14.715  72.428    8.5927  73.830    11.879  70.890    12.444  243.616 20.384  238.145 21.889  5.471390       29.91089 
1 1 1 11  -24 11 o 287.252 14.888  101.141   10.290  85.319    13.671  121.815   15.628  261.430 21.861  313.139 20.790  -51.70850      30.16774 
1 1 1 11  -24 12 o 257.215 24.761  83.394    15.186  0.0000    0.0000  83.394    15.186  ?       ?       257.215 24.761  0.000000       24.76106 
1 1 1 11  -24 13 o 185.788 16.569  42.663    7.3540  38.836    9.5794  48.156    11.476  175.212 23.217  194.751 24.983  -19.53831      34.10511 
1 1 1 11  -24 14 o 349.711 17.895  150.863   15.058  131.225   20.900  172.058   21.714  321.598 27.173  370.179 24.433  -48.58078      36.54245 
1 1 1 11  -24 15 o 120.743 26.001  18.978    7.3550  12.093    9.5057  29.250    11.610  98.925  33.473  148.036 33.295  -49.11148      47.21199 
1 1 1 11  -24 16 o 269.095 21.928  90.659    14.122  79.347    15.758  136.799   31.826  249.548 26.564  316.668 42.718  -67.11978      50.30398 
1 1 1 11  -24 17 o 135.298 28.536  24.074    9.0271  29.746    9.9895  -1.1824   21.079  150.784 28.485  99.872  44.214  50.91191       52.59517 
1 1 1 11  -24 18 o 330.084 22.031  136.561   17.456  128.327   24.337  145.285   25.051  313.163 32.669  334.325 31.404  -21.16263      45.31564 
1 1 1 11  -24 19 o 236.979 28.296  72.639    15.869  0.0000    0.0000  72.639    15.869  ?       ?       236.979 28.296  0.000000       28.29629 
1 1 1 11  -24 20 o 441.736 19.224  242.827   20.452  248.175   30.949  238.680   27.250  437.906 29.445  432.422 26.226  5.484009       39.43134 
1 1 1 11  -24 21 o 269.136 20.220  90.868    13.042  97.384    19.459  85.554    17.573  272.678 30.058  256.164 28.920  16.51385       41.71120 
1 1 1 11  -24 22 o 121.693 35.300  20.402    10.975  20.402    10.975  0.0000    0.0000  121.693 35.300  ?       ?       0.000000       35.29976 
1 1 1 11  -24 23 o 60.138  25.629  0.6420    6.5445  -6.5674   10.157  5.7596    8.5576  62.223  28.765  78.948  30.905  -16.72525      42.22020 
1 1 1 11  -24 24 o 228.911 23.100  67.126    12.592  65.386    17.314  69.080    18.346  219.049 33.828  224.372 35.010  -5.323593      48.68285 
1 1 1 11  -24 25 o 67.832  30.376  -2.4491   10.246  0.0000    0.0000  -2.4491   10.246  ?       ?       67.832  30.376  0.000000       30.37560 
1 1 1 11  -24 26 o 60.164  26.105  -0.0668   7.0259  -0.2228   9.9771  0.0867    9.8955  70.330  30.802  70.593  30.801  -0.2627640     43.55982 
1 1 1 11  -23 0  o 332.189 21.437  137.808   17.101  135.741   19.610  144.372   34.939  327.744 24.971  321.665 46.325  6.078918       52.62632 
1 1 1 11  -23 1  o 224.781 15.528  62.200    8.3748  65.508    12.015  59.073    11.680  228.512 22.052  216.669 22.664  11.84320       31.62156 
1 1 1 11  -23 2  o 189.665 23.116  45.398    10.366  45.398    10.366  0.0000    0.0000  189.665 23.116  ?       ?       0.000000       23.11592 
1 1 1 11  -23 3  o 293.490 16.376  105.881   11.557  97.302    16.042  115.140   16.666  278.395 24.105  303.541 22.911  -25.14633      33.25590 
1 1 1 11  -23 4  o 338.509 19.082  141.516   15.532  137.487   19.836  147.898   24.969  330.983 25.009  340.117 30.740  -9.134521      39.62859 
1 1 1 11  -23 5  o 115.010 32.784  17.350    9.5451  0.0000    0.0000  17.350    9.5451  ?       ?       115.010 32.784  0.000000       32.78447 
1 1 1 11  -23 6  o 202.240 20.321  50.900    9.7876  42.099    14.276  58.705    13.445  178.831 34.314  215.237 26.428  -36.40660      43.31147 
1 1 1 11  -23 7  o 75.780  27.020  6.2989    6.2341  16.144    10.179  0.3896    7.8861  111.807 34.378  65.906  28.112  45.90140       44.40846 
1 1 1 11  -23 8  o 225.779 30.285  65.321    16.092  65.321    16.092  0.0000    0.0000  225.779 30.285  ?       ?       0.000000       30.28499 
1 1 1 11  -23 9  o 271.184 20.208  91.039    13.135  95.464    18.897  86.903    18.270  274.231 28.981  261.306 29.475  12.92511       41.33549 
1 1 1 11  -23 10 o 139.989 21.140  24.681    6.9222  9.3472    10.078  38.376    9.5242  93.237  34.201  174.596 23.166  -81.35963      41.30849 
1 1 1 11  -23 11 o 64.920  27.972  -0.2423   7.9544  0.0000    0.0000  -0.2423   7.9544  ?       ?       64.920  27.972  0.000000       27.97194 
1 1 1 11  -23 12 o 135.583 19.285  23.029    6.1347  25.931    8.2673  19.474    9.1513  142.456 24.947  121.805 31.036  20.65101       39.81906 
1 1 1 11  -23 13 o 240.897 15.737  71.231    9.1024  66.706    13.332  75.182    12.458  230.439 24.331  245.898 21.192  -15.45918      32.26596 
1 1 1 11  -23 14 o 143.321 21.448  25.909    7.1936  20.081    11.403  29.762    9.2710  123.294 36.045  152.379 26.142  -29.08527      44.52689 
1 1 1 11  -23 15 o 178.014 31.722  41.351    13.133  41.351    13.133  0.0000    0.0000  178.014 31.722  ?       ?       0.000000       31.72234 
1 1 1 11  -23 16 o 67.289  26.056  3.8428    6.0305  9.1670    9.9831  0.7839    7.5671  92.235  34.004  65.342  27.692  26.89301       43.85363 
1 1 1 11  -23 17 o 325.159 22.050  131.834   17.207  131.723   23.951  131.952   24.737  319.882 31.419  319.462 32.527  0.4198303      45.22329 
1 1 1 11  -23 18 o 133.876 41.004  24.317    14.499  0.0000    0.0000  24.317    14.499  ?       ?       133.876 41.004  0.000000       41.00430 
1 1 1 11  -23 19 o 124.666 25.748  20.218    7.4927  19.199    9.7347  21.699    11.736  119.928 32.720  126.804 36.420  -6.876358      48.95921 
1 1 1 11  -23 20 o 289.418 18.606  103.947   12.932  97.581    19.982  108.535   16.963  274.067 30.728  293.055 24.192  -18.98773      39.10789 
1 1 1 11  -23 21 o 257.923 24.387  84.504    15.005  84.504    15.005  0.0000    0.0000  257.923 24.387  ?       ?       0.000000       24.38700 
1 1 1 11  -23 22 o 165.139 22.094  34.734    8.5877  34.030    11.092  35.788    13.568  160.205 29.775  161.489 35.748  -1.283752      46.52330 
1 1 1 11  -23 23 o 144.200 21.151  26.547    7.1446  28.688    8.7624  22.300    12.341  148.355 25.376  126.622 37.625  21.73257       45.38267 
1 1 1 11  -23 24 o 140.086 30.796  26.559    10.131  0.0000    0.0000  26.559    10.131  ?       ?       140.086 30.796  0.000000       30.79610 
1 1 1 11  -23 25 o 74.030  28.602  5.2549    7.2545  6.6753    10.592  3.9999    9.9564  85.699  34.121  78.557  32.411  7.141243       47.06075 
1 1 1 11  -23 26 o 181.691 19.310  41.829    8.3408  43.256    11.920  40.460    11.676  180.155 28.340  173.855 28.826  6.300278       40.42426 
1 1 1 11  -23 27 o 244.574 25.981  78.324    15.106  78.324    15.106  0.0000    0.0000  244.574 25.981  ?       ?       0.000000       25.98117 
1 1 1 11  -23 28 o 142.702 25.043  26.964    8.3133  24.263    9.8359  33.717    15.555  132.180 31.308  149.886 41.546  -17.70593      52.02141 
1 1 1 11  -22 0  o 265.939 14.389  86.611    9.2037  83.725    14.132  88.737    12.129  258.658 22.865  267.827 18.879  -9.169678      29.65169 
1 1 1 11  -22 1  o 411.793 26.928  213.399   26.624  213.399   26.624  0.0000    0.0000  411.793 26.928  ?       ?       0.000000       26.92830 
1 1 1 11  -22 2  o 89.751  28.753  9.9907    7.0484  7.2496    12.374  11.307    8.5756  93.588  37.002  95.989  31.783  -2.401291      48.77809 
1 1 1 11  -22 3  o 372.957 22.435  172.580   20.107  163.362   28.386  181.864   28.486  357.083 33.312  378.029 31.498  -20.94629      45.84534 
1 1 1 11  -22 4  o 259.770 23.019  84.079    14.287  0.0000    0.0000  84.079    14.287  ?       ?       259.770 23.019  0.000000       23.01865 
1 1 1 11  -22 5  o 280.237 15.805  96.171    10.650  97.038    14.962  95.280    15.162  279.531 22.358  276.786 22.894  2.745728       31.99983 
1 1 1 11  -22 6  o 181.261 19.016  40.718    8.1979  35.761    11.049  46.789    12.227  167.061 28.412  192.053 27.125  -24.99220      39.28106 
1 1 1 11  -22 7  o 394.233 34.270  198.520   32.294  198.520   32.294  0.0000    0.0000  394.233 34.270  ?       ?       0.000000       34.27045 
1 1 1 11  -22 8  o 215.584 19.791  57.510    10.186  53.389    14.892  61.132    13.963  203.988 31.231  220.158 26.823  -16.16960      41.16829 
1 1 1 11  -22 9  o 225.443 18.060  62.597    9.7474  54.440    15.365  68.091    12.610  205.764 31.968  233.914 22.610  -28.15027      39.15571 
1 1 1 11  -22 10 o 202.294 20.770  50.817    9.9997  53.562    20.209  49.928    11.507  199.461 43.218  199.451 24.405  0.1013184E-01  49.63292 
1 1 1 11  -22 11 o 489.583 23.359  296.854   27.530  266.062   62.334  304.317   30.685  433.057 61.335  494.344 25.800  -61.28751      66.54040 
1 1 1 11  -22 12 o 240.905 17.776  71.405    10.266  56.207    16.057  81.912    13.351  208.649 32.970  256.963 21.725  -48.31419      39.48401 
1 1 1 11  -22 13 o 463.958 23.547  266.981   26.289  286.533   42.050  254.436   33.683  471.451 37.247  448.328 31.317  23.12247       48.66281 
1 1 1 11  -22 14 o 432.437 36.508  241.034   37.759  241.034   37.759  0.0000    0.0000  432.437 36.508  ?       ?       0.000000       36.50776 
1 1 1 11  -22 15 o 242.974 20.725  73.217    12.042  96.660    17.159  50.470    16.903  277.470 25.915  195.425 37.183  82.04507       45.32306 
1 1 1 11  -22 16 o 108.089 27.179  15.171    7.0843  21.416    9.3664  6.8232    10.830  127.810 30.734  89.024  34.791  38.78573       46.42164 
1 1 1 11  -22 17 o 465.678 39.512  284.461   44.002  0.0000    0.0000  284.461   44.002  ?       ?       465.678 39.512  0.000000       39.51177 
1 1 1 11  -22 18 o 105.614 25.371  14.470    6.3880  17.398    8.1723  9.8719    10.242  115.212 29.314  94.604  34.514  20.60748       45.28262 
1 1 1 11  -22 19 o 364.704 18.317  164.070   16.076  157.325   22.150  171.578   23.368  353.214 26.161  368.784 26.422  -15.57053      37.18225 
1 1 1 11  -22 20 o 246.522 28.710  77.965    16.768  77.965    16.768  0.0000    0.0000  246.522 28.710  ?       ?       0.000000       28.70998 
1 1 1 11  -22 21 o 204.814 22.267  52.850    10.834  67.566    15.177  37.562    15.469  229.269 27.999  165.185 39.353  64.08440       48.29745 
1 1 1 11  -22 22 o 262.747 19.478  86.037    12.267  87.259    15.474  83.970    20.126  262.138 24.744  251.808 33.973  10.33008       42.02849 
1 1 1 11  -22 23 o 267.773 32.333  94.610    20.480  0.0000    0.0000  94.610    20.480  ?       ?       267.773 32.333  0.000000       32.33306 
1 1 1 11  -22 24 o 136.653 22.785  24.081    7.2525  22.041    10.852  25.727    9.7494  126.584 34.551  138.468 30.030  -11.88397      45.77795 
1 1 1 11  -22 25 o 177.275 22.718  40.268    9.4999  45.707    13.752  35.305    13.138  184.134 32.102  159.792 35.025  24.34219       47.51144 
1 1 1 11  -22 26 o 203.322 22.941  53.019    11.064  49.270    12.967  63.056    21.218  192.809 28.733  207.469 43.741  -14.66011      52.33439 
1 1 1 11  -22 27 o 116.638 33.515  18.970    9.9367  17.933    10.546  27.170    29.656  113.432 35.013  137.588 56.260  -24.15682      66.26551 
1 1 1 11  -22 28 o 105.290 29.479  15.190    7.7887  4.5734    9.2268  41.511    14.528  77.110  31.438  170.651 36.375  -93.54140      48.07770 
1 1 1 11  -22 29 o 183.924 30.390  46.082    13.024  0.0000    0.0000  46.082    13.024  ?       ?       183.924 30.390  0.000000       30.39042 
1 1 1 11  -21 0  o 382.724 33.387  187.427   30.541  187.427   30.541  0.0000    0.0000  382.724 33.387  ?       ?       0.000000       33.38705 
1 1 1 11  -21 1  o 423.671 21.066  221.565   21.480  215.292   34.402  225.573   27.498  409.712 35.119  424.534 26.969  -14.82178      44.27896 
1 1 1 11  -21 2  o 293.891 15.701  105.674   11.100  109.283   15.753  102.117   15.642  296.952 22.133  286.778 22.780  10.17438       31.76133 
1 1 1 11  -21 3  o 439.577 36.189  247.436   38.065  0.0000    0.0000  247.436   38.065  ?       ?       439.577 36.189  0.000000       36.18861 
1 1 1 11  -21 4  o 190.588 19.285  44.936    8.7513  44.066    12.264  45.839    12.492  186.227 28.156  190.034 28.072  -3.806503      39.75884 
1 1 1 11  -21 5  o 189.774 17.460  44.346    7.9100  41.537    12.054  46.471    10.483  180.656 28.588  192.967 22.951  -12.31119      36.66053 
1 1 1 11  -21 6  o 80.925  27.587  7.5700    6.4579  20.187    8.6983  -7.9253   9.6397  124.904 29.347  59.901  27.806  65.00319       40.42762 
1 1 1 11  -21 7  o 165.432 27.274  34.759    10.514  34.759    10.514  0.0000    0.0000  165.432 27.274  ?       ?       0.000000       27.27394 
1 1 1 11  -21 8  o 203.734 16.553  50.929    8.0719  44.209    11.479  57.501    11.353  187.405 26.076  215.256 22.162  -27.85161      34.22208 
1 1 1 11  -21 9  o 76.016  26.575  6.4262    6.0069  11.275    8.2741  1.0230    8.7348  96.125  31.185  70.838  29.873  25.28683       43.18427 
1 1 1 11  -21 10 o 390.750 33.283  192.969   31.099  0.0000    0.0000  192.969   31.099  ?       ?       390.750 33.283  0.000000       33.28287 
1 1 1 11  -21 11 o 240.863 20.168  71.558    11.620  74.680    16.436  68.437    16.431  243.597 28.484  232.558 29.962  11.03934       41.34063 
1 1 1 11  -21 12 o 151.252 24.063  28.866    8.4929  25.256    11.741  32.828    12.300  138.840 35.033  158.954 33.129  -20.11436      48.21628 
1 1 1 11  -21 13 o 81.305  32.105  5.0048    9.3048  5.0048    9.3048  0.0000    0.0000  81.305  32.105  ?       ?       0.000000       32.10524 
1 1 1 11  -21 14 o 313.849 18.721  120.994   14.120  131.332   18.171  105.238   22.434  325.526 23.275  287.417 32.924  38.10922       40.32022 
1 1 1 11  -21 15 o 307.362 17.021  115.772   12.581  130.820   17.236  98.610    18.406  325.169 22.087  280.138 27.572  45.03131       35.32727 
1 1 1 11  -21 16 o 334.666 26.037  140.018   20.872  0.0000    0.0000  140.018   20.872  ?       ?       334.666 26.037  0.000000       26.03749 
1 1 1 11  -21 17 o 124.851 26.028  20.078    7.5908  22.992    11.087  17.507    10.414  131.994 34.436  116.138 34.577  15.85626       48.79984 
1 1 1 11  -21 18 o 364.847 19.888  164.247   17.451  169.146   22.444  156.758   27.752  367.760 25.435  349.696 33.273  18.06418       41.88116 
1 1 1 11  -21 19 o 204.246 19.125  51.732    9.3209  48.732    10.613  61.851    19.491  197.108 22.718  215.458 38.901  -18.35013      45.04886 
1 1 1 11  -21 20 o 131.398 28.367  22.526    8.7347  22.943    9.6225  20.572    20.819  131.993 30.767  131.317 48.976  0.6755371      57.83854 
1 1 1 11  -21 21 o 98.659  29.388  12.578    7.5216  17.535    10.909  8.0859    10.385  115.544 35.600  90.296  34.388  25.24706       49.49678 
1 1 1 11  -21 22 o 188.255 31.008  46.392    13.603  0.0000    0.0000  46.392    13.603  ?       ?       188.255 31.008  0.000000       31.00820 
1 1 1 11  -21 23 o 149.245 26.427  28.922    9.1737  27.933    13.028  29.895    12.920  142.629 37.386  147.891 36.429  -5.262085      52.19971 
1 1 1 11  -21 24 o 61.624  26.562  -0.0039   7.1786  -6.8256   13.791  2.5313    8.4073  74.432  34.082  71.541  29.675  2.891235       45.19014 
1 1 1 11  -21 25 o 278.478 24.398  99.001    16.238  74.908    28.418  110.680   19.786  219.715 53.970  291.780 28.449  -72.06516      61.00945 
1 1 1 11  -21 26 o 244.888 25.051  77.249    14.602  77.249    14.602  0.0000    0.0000  244.888 25.051  ?       ?       0.000000       25.05057 
1 1 1 11  -21 27 o 84.212  29.009  8.7859    7.1455  2.4996    9.3407  17.654    11.095  73.684  30.972  113.164 36.054  -39.48015      47.53061 
1 1 1 11  -21 28 o 129.927 30.951  23.288    9.5693  15.356    12.828  33.242    14.369  107.523 38.709  150.953 39.114  -43.42999      55.03029 
1 1 1 11  -21 29 o 159.434 27.368  34.070    10.155  -7.3341   18.685  51.426    12.097  84.256  38.973  197.410 26.016  -113.1536      46.85807 
1 1 1 11  -20 0  o 129.130 20.199  20.930    6.0907  22.624    8.8670  19.417    8.3808  132.307 28.595  122.400 28.838  9.906281       40.61160 
1 1 1 11  -20 1  o 150.034 21.466  28.182    7.5541  12.978    9.7875  50.584    11.880  103.076 33.947  200.850 25.043  -97.77477      42.18447 
1 1 1 11  -20 2  o 77.669  29.358  5.6003    7.5345  0.0000    0.0000  5.6003    7.5345  ?       ?       77.669  29.358  0.000000       29.35778 
1 1 1 11  -20 3  o 290.413 13.534  102.670   9.4629  103.341   13.411  102.005   13.355  290.126 19.255  288.224 19.303  1.901520       27.26490 
1 1 1 11  -20 4  o 375.051 16.003  171.535   14.457  175.878   19.029  165.606   22.233  378.434 20.909  365.718 25.338  12.71634       32.85112 
1 1 1 11  -20 5  o 72.788  25.417  5.8529    5.4939  12.011    7.7002  -0.5318   7.8408  98.014  29.855  64.345  27.748  33.66872       40.75911 
1 1 1 11  -20 6  f 98.496  32.597  11.621    9.0210  11.621    9.0210  0.0000    0.0000  98.496  32.597  ?       ?       0.000000       32.59694 
1 1 1 11  -20 7  o 381.507 17.970  177.803   16.505  184.687   29.414  174.639   19.939  383.989 32.020  376.976 22.004  7.013397       38.85220 
1 1 1 11  -20 8  o 192.038 15.308  45.110    7.0385  25.237    9.7882  66.387    10.128  140.205 29.835  232.668 18.175  -92.46271      34.93476 
1 1 1 11  -20 9  o 233.698 27.939  68.360    15.452  0.0000    0.0000  68.360    15.452  ?       ?       233.698 27.939  0.000000       27.93946 
1 1 1 11  -20 10 o 474.426 22.646  276.529   25.864  282.512   33.210  267.306   41.231  476.914 28.980  459.533 37.490  17.38123       47.38542 
1 1 1 11  -20 11 o 156.649 22.377  30.655    8.2224  36.768    12.377  25.825    11.001  169.480 31.406  141.233 32.880  28.24718       45.46886 
1 1 1 11  -20 12 o 474.186 30.206  280.291   34.400  280.291   34.400  0.0000    0.0000  474.186 30.206  ?       ?       0.000000       30.20574 
1 1 1 11  -20 13 o 475.060 19.651  276.322   22.489  306.020   31.656  246.058   31.956  497.172 26.469  444.074 29.982  53.09866       39.99412 
1 1 1 11  -20 14 f 284.764 18.406  99.415    12.586  86.190    19.143  109.484   16.704  261.339 30.941  297.515 23.446  -36.17581      38.82049 
1 1 1 11  -20 15 o 183.850 32.357  43.435    13.838  0.0000    0.0000  43.435    13.838  ?       ?       183.850 32.357  0.000000       32.35709 
1 1 1 11  -20 16 o 246.253 20.148  74.807    11.874  72.689    16.668  76.989    16.919  239.854 29.399  247.115 28.904  -7.260101      41.22820 
1 1 1 11  -20 17 o 333.680 17.121  136.357   13.747  142.275   16.653  123.699   24.355  339.857 20.390  311.828 32.844  28.02866       38.65808 
1 1 1 11  -20 18 o 160.728 18.710  32.068    7.1245  29.840    9.1024  35.592    11.447  153.178 25.511  166.322 29.592  -13.14462      39.07001 
1 1 1 11  -20 19 o 68.654  29.300  0.3961    8.5743  0.3961    8.5743  0.0000    0.0000  68.654  29.300  ?       ?       0.000000       29.29971 
1 1 1 11  -20 20 o 336.766 19.123  139.839   15.484  138.108   24.473  140.994   19.994  329.047 31.179  335.762 24.842  -6.714783      39.86542 
1 1 1 11  -20 21 o 145.689 24.908  27.144    8.4463  25.740    11.960  28.541    11.930  138.777 35.544  146.474 34.337  -7.696945      49.42078 
1 1 1 11  -20 22 o 161.985 31.356  34.461    11.819  0.0000    0.0000  34.461    11.819  ?       ?       161.985 31.356  0.000000       31.35648 
1 1 1 11  -20 23 o 269.824 21.312  90.963    13.770  96.369    19.283  85.338    19.671  273.574 29.671  255.647 32.613  17.92690       44.09068 
1 1 1 11  -20 24 o 365.364 18.689  165.512   16.431  172.583   23.193  158.387   23.280  368.459 26.245  351.963 27.618  16.49554       38.09937 
1 1 1 11  -20 25 o 245.490 29.522  78.574    17.146  78.574    17.146  0.0000    0.0000  245.490 29.522  ?       ?       0.000000       29.52195 
1 1 1 11  -20 26 o 59.437  26.076  -0.9815   7.1778  -11.4209  9.1287  15.926    11.617  52.708  25.230  109.706 37.005  -56.99772      44.78755 
1 1 1 11  -20 27 o 101.438 27.905  13.781    7.0469  19.449    9.2978  6.1304    10.802  119.176 31.747  85.136  34.267  34.04010       46.71296 
1 1 1 11  -20 28 o 323.302 31.210  139.702   24.058  0.0000    0.0000  139.702   24.058  ?       ?       323.302 31.210  0.000000       31.21021 
1 1 1 11  -20 29 o 332.120 19.349  139.276   15.447  137.807   25.039  140.179   19.627  317.346 33.171  328.505 24.933  -11.15887      41.49691 
1 1 1 11  -20 30 o 76.916  30.566  5.4412    8.4845  7.0337    11.877  3.7817    12.124  87.855  35.724  82.530  35.017  5.325050       50.02450 
1 1 1 11  -19 0  o 366.706 15.971  164.022   14.105  154.878   18.460  176.849   21.865  354.774 21.656  378.367 24.061  -23.59329      32.37119 
1 1 1 11  -19 1  o 283.062 19.714  98.360    13.388  0.0000    0.0000  98.360    13.388  ?       ?       283.062 19.714  0.000000       19.71425 
1 1 1 11  -19 2  o 130.142 22.073  21.290    6.6878  5.4237    10.996  30.606    8.4254  87.513  34.791  156.420 22.997  -68.90700      41.70431 
1 1 1 11  -19 3  o 115.932 21.339  16.935    5.7526  8.4141    8.0191  25.969    8.2569  87.295  30.691  143.499 24.726  -56.20406      39.41166 
1 1 1 11  -19 4  o 253.305 16.671  78.371    10.138  89.367    16.254  71.369    12.971  268.605 25.365  240.462 22.609  28.14320       33.97830 
1 1 1 11  -19 5  o 115.034 34.445  16.703    10.312  16.703    10.312  0.0000    0.0000  115.034 34.445  ?       ?       0.000000       34.44487 
1 1 1 11  -19 6  o 116.735 19.785  17.063    5.3771  13.439    6.9747  22.372    8.4427  102.739 27.554  132.530 27.296  -29.79137      38.78547 
1 1 1 11  -19 7  o 590.530 26.457  429.329   37.624  361.913   59.939  473.161   48.331  530.800 47.268  616.945 32.564  -86.14496      57.39914 
1 1 1 11  -19 8  o 200.758 22.356  49.854    10.652  0.0000    0.0000  49.854    10.652  ?       ?       200.758 22.356  0.000000       22.35632 
1 1 1 11  -19 9  o 282.886 17.719  97.746    12.040  86.296    19.781  104.485   15.175  262.211 31.904  291.677 21.706  -29.46503      38.58739 
1 1 1 11  -19 10 o 44.375  20.829  -5.8521   5.6593  -4.1490   8.7841  -7.0608   7.3998  62.030  27.922  51.463  24.047  10.56697       36.84972 
1 1 1 11  -19 11 o 278.675 20.125  95.223    13.449  95.223    13.449  0.0000    0.0000  278.675 20.125  ?       ?       0.000000       20.12482 
1 1 1 11  -19 12 o 91.533  23.740  10.649    5.2899  9.3027    8.2460  11.590    6.8958  90.462  31.163  96.011  28.019  -5.549629      41.90701 
1 1 1 11  -19 13 o 366.108 17.079  163.467   15.054  154.581   20.829  173.185   21.783  354.071 24.518  374.963 24.192  -20.89230      34.44416 
1 1 1 11  -19 14 o 306.697 30.477  117.678   22.268  0.0000    0.0000  117.678   22.268  ?       ?       306.697 30.477  0.000000       30.47676 
1 1 1 11  -19 15 o 103.352 28.827  13.615    7.4631  14.784    11.272  12.702    9.9585  110.376 36.434  102.976 34.254  7.400040       50.00783 
1 1 1 11  -19 16 o 372.588 16.671  169.434   14.958  183.295   19.561  149.916   23.212  386.319 21.053  346.946 27.948  39.37277       34.99036 
1 1 1 11  -19 17 o 274.608 17.024  92.300    11.231  97.032    15.561  87.155    16.226  279.960 23.232  264.470 25.737  15.49051       34.67215 
1 1 1 11  -19 18 o 194.809 25.041  47.616    11.505  47.616    11.505  0.0000    0.0000  194.809 25.041  ?       ?       0.000000       25.04105 
1 1 1 11  -19 19 o 312.588 16.766  119.667   12.606  115.176   17.721  124.267   17.936  304.246 24.329  316.345 23.656  -12.09906      33.93404 
1 1 1 11  -19 20 o 411.527 19.660  208.501   19.476  222.687   34.299  201.750   23.660  417.180 34.359  402.654 24.454  14.52621       42.17291 
1 1 1 11  -19 21 o 197.151 30.347  50.029    13.982  0.0000    0.0000  50.029    13.982  ?       ?       197.151 30.347  0.000000       30.34693 
1 1 1 11  -19 22 o 379.315 18.457  177.257   16.851  190.794   20.572  149.650   29.378  392.012 21.823  338.630 36.511  53.38211       42.53551 
1 1 1 11  -19 23 o 139.196 23.014  24.691    7.4640  32.833    10.350  15.867    10.774  159.279 27.934  110.901 35.551  48.37761       45.21225 
1 1 1 11  -19 24 o 69.125  29.895  -0.1785   9.1527  -0.1785   9.1527  0.0000    0.0000  69.125  29.895  ?       ?       0.000000       29.89511 
1 1 1 11  -19 25 o 266.005 18.041  87.789    11.517  84.977    15.006  91.820    17.966  258.880 24.294  266.961 28.306  -8.081512      37.30182 
1 1 1 11  -19 26 o 251.136 18.386  78.590    11.070  83.283    13.706  69.784    18.776  256.691 22.339  227.363 35.355  29.32806       41.82092 
1 1 1 11  -19 27 o 67.960  30.323  -2.4054   10.114  0.0000    0.0000  -2.4054   10.114  ?       ?       67.960  30.323  0.000000       30.32336 
1 1 1 11  -19 28 o 159.040 22.830  32.641    8.5147  31.583    10.805  34.373    13.830  152.831 30.356  155.737 37.280  -2.905716      48.07543 
1 1 1 11  -19 29 o 348.346 20.645  153.663   17.284  143.042   26.621  161.404   22.726  322.775 34.707  351.322 27.001  -28.54660      43.97255 
1 1 1 11  -19 30 o 63.693  28.338  -1.5860   8.7671  -1.5860   8.7671  0.0000    0.0000  63.693  28.338  ?       ?       0.000000       28.33764 
1 1 1 11  -19 31 o 122.684 27.740  20.567    8.0228  17.841    12.122  22.691    10.702  111.945 37.800  125.811 34.300  -13.86680      51.04212 
1 1 1 11  -18 0  o 141.340 26.328  25.328    8.6534  27.397    14.271  24.125    10.882  145.104 39.628  136.638 33.298  8.465622       51.76059 
1 1 1 11  -18 1  o 347.478 24.529  148.750   20.445  0.0000    0.0000  148.750   20.445  ?       ?       347.478 24.529  0.000000       24.52914 
1 1 1 11  -18 2  o 398.655 22.985  194.979   22.028  187.152   30.991  202.971   31.316  387.067 33.493  403.622 32.410  -16.55481      46.60645 
1 1 1 11  -18 3  f 518.854 24.894  330.460   31.092  339.740   49.936  324.584   39.733  519.326 40.140  511.300 32.354  8.026154       51.55556 
1 1 1 11  -18 4  o 438.991 27.790  237.599   29.301  237.599   29.301  0.0000    0.0000  438.991 27.790  ?       ?       0.000000       27.78975 
1 1 1 11  -18 5  o 415.220 23.425  211.269   23.387  222.199   33.091  200.361   33.057  422.940 32.660  400.840 34.494  22.10034       47.50327 
1 1 1 11  -18 6  o 931.135 34.996  1075.48   78.530  957.402   110.990 1193.84   111.128 863.080 53.530  970.190 47.590  -107.1099      71.62553 
1 1 1 11  -18 7  o 247.765 18.474  75.041    10.971  0.0000    0.0000  75.041    10.971  ?       ?       247.765 18.474  0.000000       18.47439 
1 1 1 11  -18 8  o 139.963 18.993  24.252    6.2524  21.739    9.1526  26.450    8.5614  130.471 29.723  145.016 25.378  -14.54448      39.08311 
1 1 1 11  -18 9  o 280.776 19.643  96.399    13.231  105.325   18.927  87.869    18.503  291.907 27.169  265.868 29.314  26.03949       39.96816 
1 1 1 11  -18 10 o 218.380 22.745  58.816    11.816  49.013    14.827  75.878    19.561  196.902 32.310  245.553 33.899  -48.65031      46.83015 
1 1 1 11  -18 11 o 368.561 22.357  166.378   19.799  157.629   22.823  192.989   39.805  357.616 26.626  389.859 43.005  -32.24216      50.58015 
1 1 1 11  -18 12 o 344.512 18.170  144.752   15.059  198.191   27.803  122.566   17.915  400.362 28.961  315.764 23.672  84.59857       37.40437 
1 1 1 11  -18 13 o 434.355 19.364  230.246   20.255  239.615   28.826  221.109   28.466  440.813 27.219  423.116 28.025  17.69727       39.06742 
1 1 1 11  -18 14 o 125.338 30.696  20.170    9.2132  0.0000    0.0000  20.170    9.2132  ?       ?       125.338 30.696  0.000000       30.69581 
1 1 1 11  -18 15 f 113.626 22.522  16.335    5.9598  21.273    8.6955  11.961    8.1846  128.891 28.683  98.588  30.911  30.30236       42.16867 
1 1 1 11  -18 16 o 302.440 17.007  111.677   12.368  107.030   17.761  116.053   17.233  294.053 25.263  306.793 23.444  -12.74017      34.46477 
1 1 1 11  -18 17 o 470.870 25.068  273.564   28.394  273.564   28.394  0.0000    0.0000  470.870 25.068  ?       ?       0.000000       25.06778 
1 1 1 11  -18 18 o 263.089 16.238  84.603    10.264  75.159    17.384  89.657    12.717  244.159 30.129  270.103 19.636  -25.94337      35.96310 
1 1 1 11  -18 19 o 206.277 18.349  52.393    9.0426  53.609    14.228  51.569    11.712  205.588 29.511  203.127 24.369  2.461243       38.27200 
1 1 1 11  -18 20 o 179.590 32.210  41.654    13.452  0.0000    0.0000  41.654    13.452  ?       ?       179.590 32.210  0.000000       32.20958 
1 1 1 11  -18 21 o 266.080 19.396  87.357    12.374  90.604    19.256  85.073    16.150  266.912 30.426  260.317 26.047  6.594635       40.05216 
1 1 1 11  -18 22 o 221.657 17.596  60.585    9.3391  62.989    11.673  56.310    15.567  224.806 21.780  208.721 31.905  16.08554       38.63041 
1 1 1 11  -18 23 o 216.014 30.648  60.181    15.535  60.181    15.535  0.0000    0.0000  216.014 30.648  ?       ?       0.000000       30.64773 
1 1 1 11  -18 24 o 321.378 22.272  128.955   17.174  123.366   23.528  135.329   25.125  308.951 32.008  323.292 32.637  -14.34140      45.71250 
1 1 1 11  -18 25 o 283.538 20.893  100.382   14.201  117.592   20.738  85.184    19.488  302.699 28.721  255.224 32.353  47.47467       43.26233 
1 1 1 11  -18 26 o 119.154 39.024  19.006    12.941  0.0000    0.0000  19.006    12.941  ?       ?       119.154 39.024  0.000000       39.02351 
1 1 1 11  -18 27 o 63.048  26.401  1.4838    6.7472  -3.6694   8.4941  10.295    11.107  60.163  27.235  95.464  35.738  -35.30070      44.93274 
1 1 1 11  -18 28 o 194.191 19.232  47.530    8.8983  45.570    11.243  50.816    14.558  187.174 25.546  193.965 32.219  -6.791260      41.11759 
1 1 1 11  -18 29 o 71.694  27.816  4.8513    6.8829  4.6223    8.9234  5.1877    10.815  76.807  31.062  82.841  33.936  -6.034584      46.00571 
1 1 1 11  -18 30 o 184.683 24.055  44.501    10.471  41.616    11.736  55.757    23.182  175.888 28.621  185.451 50.450  -9.563217      58.00253 
1 1 1 11  -18 31 o 310.750 17.874  121.575   13.353  117.489   18.360  126.163   19.456  299.051 25.678  309.345 26.301  -10.29395      36.75757 
1 1 1 11  -17 0  o 539.109 27.286  357.719   35.399  0.0000    0.0000  357.719   35.399  ?       ?       539.109 27.286  0.000000       27.28626 
1 1 1 11  -17 1  o 551.827 23.124  372.437   30.738  345.815   43.401  399.228   43.539  527.595 34.259  568.083 31.874  -40.48785      46.79361 
1 1 1 11  -17 2  o 437.062 17.330  232.346   18.250  243.976   28.085  223.845   24.011  445.746 26.213  427.658 23.344  18.08792       35.10117 
1 1 1 11  -17 3  o 876.857 43.443  963.977   91.679  963.977   91.679  0.0000    0.0000  876.857 43.443  ?       ?       0.000000       43.44267 
1 1 1 11  -17 4  o 642.540 28.348  506.716   43.866  493.460   70.041  515.271   56.268  625.321 46.733  644.582 36.304  -19.26123      59.17728 
1 1 1 11  -17 5  o 236.071 15.604  67.858    8.8436  38.558    11.635  107.948   13.610  175.306 28.466  297.475 19.050  -122.1688      34.25222 
1 1 1 11  -17 6  o 396.121 32.494  194.156   30.802  0.0000    0.0000  194.156   30.802  ?       ?       396.121 32.494  0.000000       32.49406 
1 1 1 11  -17 7  o 895.017 39.938  995.786   86.081  963.218   110.505 1046.05   137.279 870.889 52.806  897.688 63.758  -26.79877      82.78616 
1 1 1 11  -17 8  o 425.156 16.984  219.644   17.398  215.968   26.692  222.360   22.941  419.602 26.484  426.759 22.344  -7.157166      34.65083 
1 1 1 11  -17 9  o 923.755 36.004  1055.21   80.140  974.654   113.159 1136.26   113.512 874.972 53.830  948.492 49.745  -73.51990      73.29556 
1 1 1 11  -17 10 o 439.748 27.596  237.536   29.149  237.536   29.149  0.0000    0.0000  439.748 27.596  ?       ?       0.000000       27.59554 
1 1 1 11  -17 11 o 683.748 25.720  572.083   42.382  662.139   60.043  482.662   59.831  732.001 34.069  621.917 40.062  110.0840       52.58950 
1 1 1 11  -17 12 o 320.035 17.626  124.752   13.566  105.435   21.506  137.518   17.483  291.267 31.063  335.308 21.714  -44.04022      37.89996 
1 1 1 11  -17 13 o 330.054 29.578  134.860   23.319  0.0000    0.0000  134.860   23.319  ?       ?       330.054 29.578  0.000000       29.57836 
1 1 1 11  -17 14 o 272.472 16.528  90.476    10.821  95.970    16.930  86.681    14.071  278.900 25.423  265.665 22.140  13.23511       33.71227 
1 1 1 11  -17 15 o 607.717 27.567  454.625   40.341  415.377   64.372  480.007   51.766  570.286 47.176  621.027 34.664  -50.74072      58.54257 
1 1 1 11  -17 16 o 453.835 28.577  254.710   31.151  254.710   31.151  0.0000    0.0000  453.835 28.577  ?       ?       0.000000       28.57656 
1 1 1 11  -17 17 o 166.863 20.349  34.478    8.0282  32.804    11.635  35.999    11.092  160.149 31.214  168.720 28.227  -8.570999      42.08435 
1 1 1 11  -17 18 o 372.407 19.611  169.791   17.570  161.959   22.272  182.698   28.590  361.887 25.658  382.326 31.246  -20.43915      40.43113 
1 1 1 11  -17 19 o 362.507 26.112  162.955   22.699  0.0000    0.0000  162.955   22.699  ?       ?       362.507 26.112  0.000000       26.11176 
1 1 1 11  -17 20 o 447.544 25.392  248.189   27.323  246.840   38.469  249.563   38.813  440.348 36.514  442.704 36.642  -2.355591      51.72935 
1 1 1 11  -17 21 o 72.627  27.569  4.8116    6.6613  14.339    10.256  -2.1407   8.7609  107.333 34.710  64.864  28.619  42.46902       44.98739 
1 1 1 11  -17 22 o 164.517 23.662  34.138    9.1280  32.668    10.816  37.777    17.017  159.168 29.223  167.086 42.184  -7.917801      51.31780 
1 1 1 11  -17 23 o 220.706 30.489  62.569    15.812  62.569    15.812  0.0000    0.0000  220.706 30.489  ?       ?       0.000000       30.48887 
1 1 1 11  -17 24 o 393.121 23.973  193.235   22.644  197.556   31.338  188.515   32.756  391.196 33.503  380.108 36.129  11.08795       49.27218 
1 1 1 11  -17 25 o 179.705 25.631  41.292    10.805  50.715    18.165  36.132    13.442  192.488 40.380  164.159 34.988  28.32841       53.42902 
1 1 1 11  -17 26 o 275.635 25.339  96.550    16.673  96.477    26.850  96.595    21.272  263.303 43.775  270.997 33.206  -7.694397      54.94406 
1 1 1 11  -17 27 o 97.589  29.076  12.518    7.3621  16.396    9.5570  6.8589    11.546  110.579 33.171  89.142  35.580  21.43688       48.64433 
1 1 1 11  -17 28 o 53.039  23.781  -2.2642   6.3025  2.7372    7.9440  -10.7593  10.353  70.065  28.933  58.075  27.535  11.99010       39.94140 
1 1 1 11  -17 29 o 236.331 29.324  74.058    16.372  74.058    16.372  0.0000    0.0000  236.331 29.324  ?       ?       0.000000       29.32421 
1 1 1 11  -17 30 f 44.097  21.166  -8.6276   6.5218  -5.0591   8.4171  -13.9883  10.316  57.197  26.349  54.290  26.200  2.906574       37.15834 
1 1 1 11  -17 31 o 100.715 31.271  13.967    8.3983  41.182    15.420  2.4888    10.014  167.123 38.942  74.725  31.770  92.39787       50.25724 
1 1 1 11  -17 32 o 106.011 27.892  15.458    7.2334  19.545    8.9035  7.5236    12.406  117.995 30.896  89.353  36.444  28.64214       47.77830 
1 1 1 11  -16 0  o 746.028 33.353  687.085   59.919  677.753   76.851  701.553   95.690  735.265 43.488  740.870 53.867  -5.605164      69.23040 
1 1 1 11  -16 1  o 190.264 18.379  44.359    8.3375  48.123    11.724  40.508    11.859  197.018 25.227  179.861 28.240  17.15770       37.86669 
1 1 1 11  -16 2  o 509.272 30.204  318.916   36.970  318.916   36.970  0.0000    0.0000  509.272 30.204  ?       ?       0.000000       30.20445 
1 1 1 11  -16 3  o 270.888 18.829  89.507    12.237  95.208    17.304  83.804    17.308  278.143 26.073  260.409 27.968  17.73383       38.23599 
1 1 1 11  -16 4  o 567.798 20.431  392.218   27.961  388.950   43.887  394.451   36.276  562.105 32.478  567.905 26.532  -5.800598      41.93756 
1 1 1 11  -16 5  o 564.173 32.610  391.756   44.227  0.0000    0.0000  391.756   44.227  ?       ?       564.173 32.610  0.000000       32.60957 
1 1 1 11  -16 6  o 266.098 18.798  86.356    11.999  90.324    16.871  82.293    17.069  270.921 26.117  258.138 27.828  12.78375       38.16385 
1 1 1 11  -16 7  o 238.453 14.688  69.121    8.4148  63.886    11.856  74.435    11.945  228.214 21.783  246.740 20.230  -18.52548      29.72790 
1 1 1 11  -16 8  o 582.757 22.053  413.573   30.970  399.010   40.728  433.540   47.689  570.358 29.680  593.346 33.426  -22.98828      44.70123 
1 1 1 11  -16 9  o 625.028 46.265  489.584   69.317  489.584   69.317  0.0000    0.0000  625.028 46.265  ?       ?       0.000000       46.26471 
1 1 1 11  -16 10 o 136.192 20.126  23.009    6.4185  33.554    9.5289  14.251    8.6841  164.140 24.821  106.933 31.508  57.20639       40.11005 
1 1 1 11  -16 11 o 489.581 19.056  291.474   22.481  269.627   34.383  307.788   29.712  468.114 30.591  501.906 24.595  -33.79242      39.25232 
1 1 1 11  -16 12 o 303.658 21.523  112.724   15.676  0.0000    0.0000  112.724   15.676  ?       ?       303.658 21.523  0.000000       21.52269 
1 1 1 11  -16 13 o 308.036 15.552  115.318   11.528  115.102   13.856  115.805   20.779  307.273 18.768  306.292 28.425  0.9807434      34.06190 
1 1 1 11  -16 14 o 291.955 15.644  103.658   10.986  97.857    15.359  109.737   15.722  282.469 22.713  299.384 21.903  -16.91425      31.55385 
1 1 1 11  -16 15 o 304.332 21.755  113.433   15.879  113.433   15.879  0.0000    0.0000  304.332 21.755  ?       ?       0.000000       21.75538 
1 1 1 11  -16 16 o 390.925 20.272  186.635   19.067  197.742   30.743  179.693   24.307  398.989 32.189  381.991 26.522  16.99884       41.70761 
1 1 1 11  -16 17 o 290.580 16.524  102.927   11.544  107.027   14.664  96.243    18.722  295.528 20.683  278.327 28.254  17.20065       35.01542 
1 1 1 11  -16 18 o 348.510 24.298  149.630   20.316  0.0000    0.0000  149.630   20.316  ?       ?       348.510 24.298  0.000000       24.29793 
1 1 1 11  -16 19 o 220.752 19.109  59.892    10.084  58.722    14.469  60.998    14.061  216.268 28.398  220.902 26.921  -4.633682      39.13054 
1 1 1 11  -16 20 o 169.764 17.177  35.474    6.9433  37.807    9.3773  32.644    10.330  174.072 22.866  160.317 27.691  13.75481       35.91191 
1 1 1 11  -16 21 o 207.477 16.340  52.790    8.1187  48.771    9.6915  62.245    14.866  198.458 20.523  222.168 28.362  -23.71014      35.00879 
1 1 1 11  -16 22 o 399.731 34.919  204.060   33.360  204.060   33.360  0.0000    0.0000  399.731 34.919  ?       ?       0.000000       34.91896 
1 1 1 11  -16 23 o 243.359 20.419  73.393    11.886  79.750    16.498  66.532    17.140  251.130 27.670  227.329 32.124  23.80086       42.39774 
1 1 1 11  -16 24 o 542.013 30.052  372.684   39.170  396.453   54.766  347.792   56.047  546.995 41.788  507.145 46.286  39.85043       62.35837 
1 1 1 11  -16 25 o 336.732 27.818  143.981   22.413  0.0000    0.0000  143.981   22.413  ?       ?       336.732 27.818  0.000000       27.81834 
1 1 1 11  -16 26 o 82.542  27.291  8.3549    6.3239  11.070    8.4896  4.9707    9.4785  94.425  31.632  80.563  32.211  13.86169       45.14546 
1 1 1 11  -16 27 o 40.134  19.632  -11.6843  6.3417  -15.3618  8.3431  -6.6522   9.7594  45.810  22.431  61.066  28.218  -15.25558      36.04723 
1 1 1 11  -16 28 o 86.900  30.742  9.0336    8.0556  9.0336    8.0556  0.0000    0.0000  86.900  30.742  ?       ?       0.000000       30.74224 
1 1 1 11  -16 29 o 51.986  23.634  -3.2316   6.4812  -10.1021  8.5851  5.8728    9.8828  51.726  24.680  82.264  32.890  -30.53775      41.12017 
1 1 1 11  -16 30 f 174.523 21.001  38.978    8.6710  41.694    11.019  34.562    14.051  177.760 26.484  154.971 37.880  22.78973       46.22010 
1 1 1 11  -16 31 o 117.711 37.275  19.976    11.874  0.0000    0.0000  19.976    11.874  ?       ?       117.711 37.275  0.000000       37.27480 
1 1 1 11  -16 32 o 117.372 32.447  19.559    9.5016  27.457    15.116  14.401    12.217  133.750 42.018  103.367 37.697  30.38290       56.44959 
1 1 1 11  -15 0  o 654.185 29.143  524.531   45.912  516.836   58.840  536.508   73.409  646.002 37.894  653.933 46.807  -7.931335      60.22375 
1 1 1 11  -15 1  o 195.671 20.963  47.046    9.7489  47.046    9.7489  0.0000    0.0000  195.671 20.963  ?       ?       0.000000       20.96343 
1 1 1 11  -15 2  o 92.429  21.637  10.798    4.7424  13.730    6.4158  7.2650    7.0414  104.111 25.686  81.987  28.764  22.12387       38.56350 
1 1 1 11  -15 3  o 529.228 23.855  341.504   30.401  270.072   48.597  387.433   38.968  464.806 43.824  562.512 28.790  -97.70566      52.43493 
1 1 1 11  -15 4  o 550.763 41.047  376.697   54.186  400.281   76.787  353.304   76.475  560.493 57.564  524.282 61.593  36.21112       84.30444 
1 1 1 11  -15 5  o 145.746 29.453  26.857    10.006  0.0000    0.0000  26.857    10.006  ?       ?       145.746 29.453  0.000000       29.45256 
1 1 1 11  -15 6  o 857.445 31.863  901.028   65.845  830.411   100.797 953.592   86.964  813.240 51.605  877.773 41.152  -64.53271      66.00407 
1 1 1 11  -15 7  o 488.189 22.595  290.312   26.558  302.362   33.928  271.245   42.678  496.957 28.397  467.935 38.108  29.02194       47.52426 
1 1 1 11  -15 8  o 190.514 26.834  45.090    12.001  45.090    12.001  0.0000    0.0000  190.514 26.834  ?       ?       0.000000       26.83438 
1 1 1 11  -15 9  o 257.869 14.992  80.791    9.2930  109.146   17.574  69.785    10.949  298.446 24.609  239.076 19.129  59.37001       31.16941 
1 1 1 11  -15 10 o 85.985  23.884  9.2619    5.1347  11.325    6.9214  6.7364    7.6573  95.543  28.123  82.005  29.854  13.53835       41.01406 
1 1 1 11  -15 11 o 385.042 25.652  181.469   23.709  0.0000    0.0000  181.469   23.709  ?       ?       385.042 25.652  0.000000       25.65151 
1 1 1 11  -15 12 o 720.061 36.228  639.886   62.776  628.711   88.726  651.087   88.831  705.351 52.479  718.404 51.560  -13.05267      73.56998 
1 1 1 11  -15 13 o 106.995 20.946  14.389    5.2168  12.586    8.1507  15.641    6.7898  101.060 30.703  111.056 25.815  -9.996223      40.11359 
1 1 1 11  -15 14 o 244.474 18.760  72.991    10.988  89.407    15.818  57.682    15.275  269.709 24.561  214.945 30.273  54.76402       38.98336 
1 1 1 11  -15 15 o 337.573 22.898  139.470   18.551  139.470   18.551  0.0000    0.0000  337.573 22.898  ?       ?       0.000000       22.89774 
1 1 1 11  -15 16 f 254.928 13.609  78.954    8.3453  79.640    10.854  77.962    13.052  255.474 17.707  252.083 21.656  3.391586       27.97370 
1 1 1 11  -15 17 o 273.802 15.119  91.213    9.9554  103.826   14.567  80.160    13.637  291.188 20.859  255.379 22.343  35.80957       30.56709 
1 1 1 11  -15 18 o 155.390 23.461  30.167    8.5273  0.0000    0.0000  30.167    8.5273  ?       ?       155.390 23.461  0.000000       23.46064 
1 1 1 11  -15 19 o 365.150 18.951  162.939   16.650  165.552   26.865  161.310   21.215  364.476 30.820  361.862 24.427  2.614288       39.32589 
1 1 1 11  -15 20 o 153.435 16.766  28.992    6.1097  31.127    10.146  27.777    7.6528  156.560 27.864  149.099 21.913  7.460938       35.44860 
1 1 1 11  -15 21 o 539.816 32.216  365.294   41.794  365.294   41.794  0.0000    0.0000  539.816 32.216  ?       ?       0.000000       32.21569 
1 1 1 11  -15 22 o 203.356 18.431  50.970    8.9506  51.518    13.195  50.503    12.182  201.877 27.812  200.477 25.763  1.400284       37.91151 
1 1 1 11  -15 23 o 463.611 25.723  267.822   28.678  234.438   39.938  303.361   41.206  424.849 39.386  486.944 35.291  -62.09448      52.88375 
1 1 1 11  -15 24 o 454.042 37.706  268.219   40.959  0.0000    0.0000  268.219   40.959  ?       ?       454.042 37.706  0.000000       37.70590 
1 1 1 11  -15 25 o 89.859  26.372  10.337    6.0939  10.109    9.0924  10.522    8.2110  93.035  32.682  92.835  31.109  0.2000427      45.12078 
1 1 1 11  -15 26 o 217.317 17.514  58.476    9.1109  60.437    11.219  54.678    15.615  219.611 21.432  203.888 32.837  15.72298       39.21225 
1 1 1 11  -15 27 o 123.613 28.741  20.253    8.4144  20.253    8.4144  0.0000    0.0000  123.613 28.741  ?       ?       0.000000       28.74131 
1 1 1 11  -15 28 o 248.408 16.806  76.555    10.019  69.304    15.742  81.494    12.990  230.311 28.949  254.262 21.359  -23.95116      35.97618 
1 1 1 11  -15 29 o 135.927 22.713  23.928    7.1908  23.238    8.7829  25.331    12.523  131.592 28.474  133.849 37.345  -2.256927      46.96220 
1 1 1 11  -15 30 o 130.083 38.094  24.312    12.727  0.0000    0.0000  24.312    12.727  ?       ?       130.083 38.094  0.000000       38.09425 
1 1 1 11  -15 31 o 243.255 20.605  75.461    11.987  76.500    16.859  74.398    17.047  238.135 29.988  234.056 30.924  4.079651       43.07672 
1 1 1 11  -15 32 o 37.213  18.418  -13.3029  6.1472  -14.4316  7.9803  -11.6560  9.6400  44.438  21.796  53.648  25.745  -9.209614      33.73266 
1 1 1 11  -14 0  o 262.630 16.111  83.874    10.166  80.519    11.282  98.370    23.449  257.025 18.301  280.925 35.355  -23.89966      39.81116 
1 1 1 11  -14 1  o 277.321 16.281  93.486    10.853  102.368   14.176  80.911    16.868  289.690 20.400  256.122 27.721  33.56784       34.41799 
1 1 1 11  -14 2  o 470.828 22.456  269.972   25.452  261.304   32.397  283.947   41.136  461.779 29.210  479.705 35.777  -17.92572      46.18671 
1 1 1 11  -14 3  o 302.104 16.139  110.853   11.728  76.805    18.532  133.602   15.148  248.734 31.570  331.372 19.014  -82.63847      36.85437 
1 1 1 11  -14 4  o 515.356 29.608  325.222   36.683  0.0000    0.0000  325.222   36.683  ?       ?       515.356 29.608  0.000000       29.60834 
1 1 1 11  -14 5  o 184.018 15.947  41.313    7.0148  38.555    11.050  43.174    9.0786  175.957 26.863  187.541 20.379  -11.58371      33.71810 
1 1 1 11  -14 6  f 90.734  22.485  10.396    4.9001  11.296    6.8593  9.4573    7.0025  95.434  27.971  89.191  28.667  6.243195       40.05237 
1 1 1 11  -14 7  o 587.979 35.149  425.307   49.667  425.307   49.667  0.0000    0.0000  587.979 35.149  ?       ?       0.000000       35.14906 
1 1 1 11  -14 8  f 156.704 16.739  30.084    6.2346  46.723    10.759  21.671    7.6500  194.697 23.355  131.322 25.043  63.37511       34.24305 
1 1 1 11  -14 9  o 283.101 13.540  97.196    9.2272  100.299   12.248  93.124    14.032  287.123 17.756  276.147 21.210  10.97614       27.66090 
1 1 1 11  -14 10 o 257.230 25.959  81.378    15.901  0.0000    0.0000  81.378    15.901  ?       ?       257.230 25.959  0.000000       25.95885 
1 1 1 11  -14 11 o 487.302 20.205  288.723   23.719  296.372   33.600  281.125   33.488  492.016 28.408  478.986 29.096  13.03027       40.66440 
1 1 1 11  -14 12 o 311.025 17.082  117.600   12.777  124.108   20.500  113.466   16.339  317.920 26.963  304.718 22.365  13.20163       35.03186 
1 1 1 11  -14 13 o 472.982 20.177  272.144   22.986  271.814   32.475  272.474   32.540  470.848 28.705  471.416 28.728  -0.5680237     40.61132 
1 1 1 11  -14 14 o 161.542 18.578  32.079    7.1135  32.079    7.1135  0.0000    0.0000  161.542 18.578  ?       ?       0.000000       18.57755 
1 1 1 11  -14 15 o 795.777 39.834  786.110   76.285  772.322   107.821 799.929   107.947 777.003 57.894  791.610 56.862  -14.60651      81.14779 
1 1 1 11  -14 16 o 125.609 19.831  19.636    5.8145  24.518    9.1192  16.291    7.5478  139.132 28.117  113.186 27.822  25.94556       39.55531 
1 1 1 11  -14 17 o 201.300 26.499  50.394    12.566  0.0000    0.0000  50.394    12.566  ?       ?       201.300 26.499  0.000000       26.49945 
1 1 1 11  -14 18 o 705.431 35.923  618.978   60.978  623.841   86.129  614.091   86.344  697.508 51.510  691.550 52.100  5.958069       73.26434 
1 1 1 11  -14 19 o 99.948  23.321  12.702    5.5240  13.629    8.2121  11.935    7.4653  104.123 30.629  97.820  29.311  6.303848       42.39426 
1 1 1 11  -14 20 f 636.324 37.650  509.720   57.581  509.720   57.581  0.0000    0.0000  636.324 37.650  ?       ?       0.000000       37.65010 
1 1 1 11  -14 21 o 429.244 24.180  227.199   24.957  216.593   34.819  238.404   35.789  414.263 35.146  435.163 34.344  -20.89981      49.14013 
1 1 1 11  -14 22 o 208.903 16.180  53.484    8.0967  48.454    10.718  60.169    12.357  197.243 22.936  219.871 23.650  -22.62817      32.94472 
1 1 1 11  -14 23 o 416.628 55.231  238.429   54.186  0.0000    0.0000  238.429   54.186  ?       ?       416.628 55.231  0.000000       55.23070 
1 1 1 11  -14 24 o 324.054 16.322  128.697   12.729  132.899   17.633  124.126   18.393  327.146 22.462  315.345 24.347  11.80096       33.12605 
1 1 1 11  -14 25 o 109.135 25.944  15.472    6.7349  13.100    8.9098  18.634    10.287  101.615 32.302  118.871 34.083  -17.25630      46.95872 
1 1 1 11  -14 26 o 329.629 22.856  135.941   18.076  135.941   18.076  0.0000    0.0000  329.629 22.856  ?       ?       0.000000       22.85564 
1 1 1 11  -14 27 o 131.445 21.006  21.980    6.4418  27.953    7.8125  9.2938    11.386  148.057 22.569  94.576  36.010  53.48080       42.49791 
1 1 1 11  -14 28 o 418.105 21.627  219.444   21.756  222.565   27.086  213.769   36.525  416.594 27.078  396.539 38.642  20.05502       47.18479 
1 1 1 11  -14 29 o 170.926 33.399  39.875    13.288  0.0000    0.0000  39.875    13.288  ?       ?       170.926 33.399  0.000000       33.39854 
1 1 1 11  -14 30 o 123.507 23.852  20.059    6.8547  16.893    8.8788  24.730    10.785  110.869 31.625  133.080 33.575  -22.21082      46.12351 
1 1 1 11  -14 31 o 106.981 25.143  15.351    6.3833  6.2926    7.6052  36.943    11.742  77.171  29.419  164.277 30.736  -87.10537      42.54642 
1 1 1 11  -14 32 o 78.492  31.415  5.6828    9.0257  5.6828    9.0257  0.0000    0.0000  78.492  31.415  ?       ?       0.000000       31.41515 
1 1 1 11  -13 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 7  o 651.602 32.888  520.324   51.569  626.482   73.094  415.115   72.766  711.586 42.744  574.774 53.036  136.8118       68.11716 
1 1 1 11  -13 8  o 267.407 13.236  86.708    8.5187  92.518    13.296  82.662    11.095  275.457 20.133  260.599 17.740  14.85718       26.83391 
1 1 1 11  -13 9  o 469.758 36.030  272.088   40.550  0.0000    0.0000  272.088   40.550  ?       ?       469.758 36.030  0.000000       36.02954 
1 1 1 11  -13 10 o 120.490 20.838  18.117    5.8423  24.055    12.365  16.410    6.6290  137.609 36.590  113.987 24.796  23.62154       44.19975 
1 1 1 11  -13 11 o 356.904 15.029  154.478   12.921  150.134   19.858  157.668   17.015  350.644 23.595  359.991 19.652  -9.347168      30.70749 
1 1 1 11  -13 12 o 404.948 19.108  199.340   18.628  208.486   23.791  184.848   29.946  413.345 23.943  387.362 32.316  25.98245       40.21926 
1 1 1 11  -13 13 o 719.756 78.135  683.582   133.596 683.582   133.596 0.0000    0.0000  719.756 78.135  ?       ?       0.000000       78.13477 
1 1 1 11  -13 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -13 20 o 237.770 16.661  69.065    9.5033  62.251    11.670  82.482    16.375  224.696 21.785  257.724 26.704  -33.02829      34.46295 
1 1 1 11  -13 21 o 233.583 18.962  66.990    10.601  71.875    14.524  61.421    15.509  240.452 25.403  220.822 29.855  19.63013       39.19997 
1 1 1 11  -13 22 o 466.683 25.083  269.225   28.157  0.0000    0.0000  269.225   28.157  ?       ?       466.683 25.083  0.000000       25.08282 
1 1 1 11  -13 23 o 173.020 20.236  37.187    8.2934  27.537    10.999  49.902    12.626  145.478 32.172  198.858 26.995  -53.37938      41.99704 
1 1 1 11  -13 24 o 253.349 17.259  78.882    10.493  72.113    13.074  91.134    17.590  240.581 22.781  268.914 27.479  -28.33209      35.69441 
1 1 1 11  -13 25 o 144.615 17.553  26.011    6.0030  22.446    7.0975  34.971    11.252  132.781 22.972  164.313 29.446  -31.53232      37.34676 
1 1 1 11  -13 26 o 87.662  30.326  9.0766    7.8124  9.0766    7.8124  0.0000    0.0000  87.662  30.326  ?       ?       0.000000       30.32641 
1 1 1 11  -13 27 o 55.402  23.561  0.3688    5.5100  -3.2034   7.0567  5.9486    8.8194  55.178  24.915  81.018  31.472  -25.83985      40.14050 
1 1 1 11  -13 28 o 88.871  33.483  8.4120    9.7827  0.0000    0.0000  8.4120    9.7827  ?       ?       88.871  33.483  0.000000       33.48312 
1 1 1 11  -13 29 o 220.094 20.236  61.086    10.632  55.560    13.795  69.171    16.687  205.578 28.566  228.075 31.116  -22.49681      42.24002 
1 1 1 11  -13 30 o 228.701 18.631  65.786    10.198  68.432    12.513  60.552    17.597  231.069 22.724  208.319 36.309  22.75023       42.83354 
1 1 1 11  -13 31 o 268.468 29.481  96.436    18.794  96.436    18.794  0.0000    0.0000  268.468 29.481  ?       ?       0.000000       29.48059 
1 1 1 11  -13 32 o 291.070 25.366  111.421   17.647  100.636   20.673  140.389   33.880  269.815 32.382  297.317 48.899  -27.50287      58.64886 
1 1 1 11  -12 0  o 413.572 16.222  207.423   16.166  205.387   24.891  208.909   21.259  410.190 25.257  414.361 21.323  -4.171234      33.05479 
1 1 1 11  -12 1  o 263.349 17.817  84.399    11.261  70.210    15.707  99.407    16.154  238.557 27.792  285.098 23.683  -46.54041      36.51402 
1 1 1 11  -12 2  o 293.790 22.651  105.390   15.942  0.0000    0.0000  105.390   15.942  ?       ?       293.790 22.651  0.000000       22.65112 
1 1 1 11  -12 3  o 280.937 15.767  95.827    10.651  84.436    17.251  102.844   13.540  261.973 27.694  290.657 19.407  -28.68359      33.81750 
1 1 1 11  -12 4  o 636.720 25.430  493.528   39.012  512.893   55.249  474.272   55.094  646.556 35.531  621.267 36.898  25.28925       51.22454 
1 1 1 11  -12 5  o 657.441 47.658  536.906   75.131  536.906   75.131  0.0000    0.0000  657.441 47.658  ?       ?       0.000000       47.65839 
1 1 1 11  -12 6  o 835.619 41.298  860.146   83.055  864.793   95.515  845.740   168.184 835.157 47.569  800.717 88.475  34.44073       100.4521 
1 1 1 11  -12 7  o 905.615 37.964  1007.02   82.819  1137.55   132.151 922.601   106.280 952.263 57.754  860.707 51.380  91.55627       77.30069 
1 1 1 11  -12 8  o 446.147 17.486  241.443   18.797  239.397   24.711  244.253   28.958  443.439 23.163  447.263 26.943  -3.823700      35.53088 
1 1 1 11  -12 9  o 476.630 36.281  279.809   41.435  0.0000    0.0000  279.809   41.435  ?       ?       476.630 36.281  0.000000       36.28135 
1 1 1 11  -12 10 o 605.257 24.050  445.869   35.072  418.011   62.154  458.883   42.482  580.162 44.720  612.961 28.788  -32.79907      53.18468 
1 1 1 11  -12 11 o 326.968 15.042  129.675   11.842  136.116   14.240  115.232   21.323  334.705 17.685  306.046 29.213  28.65955       34.14957 
1 1 1 11  -12 12 o 991.574 57.180  1239.20   136.301 1239.20   136.301 0.0000    0.0000  991.574 57.180  ?       ?       0.000000       57.17957 
1 1 1 11  -12 13 o 774.238 38.626  739.466   71.972  775.284   101.770 703.628   101.797 784.885 54.037  745.886 56.961  38.99835       78.51506 
1 1 1 11  -12 14 o 495.617 20.757  298.779   24.782  305.586   44.158  295.649   29.942  497.179 37.055  492.107 25.287  5.071442       44.86101 
1 1 1 11  -12 15 o 793.719 43.663  783.646   83.345  0.0000    0.0000  783.646   83.345  ?       ?       793.719 43.663  0.000000       43.66268 
1 1 1 11  -12 16 o 632.127 25.484  487.970   38.811  488.561   47.002  486.703   68.808  630.788 30.959  623.273 46.053  7.515259       55.49145 
1 1 1 11  -12 17 f 356.446 17.814  154.566   15.281  174.287   19.459  122.841   24.680  377.931 21.415  314.513 32.994  63.41800       39.33488 
1 1 1 11  -12 18 o 888.931 44.622  991.237   95.456  981.185   109.763 1022.43   193.362 878.537 51.983  847.872 96.159  30.66498       109.3104 
1 1 1 11  -12 19 o 483.531 37.214  291.969   43.109  291.969   43.109  0.0000    0.0000  483.531 37.214  ?       ?       0.000000       37.21441 
1 1 1 11  -12 20 o 321.077 20.018  126.122   15.440  109.681   21.269  144.438   22.449  296.775 30.101  341.771 27.437  -44.99619      40.72924 
1 1 1 11  -12 21 o 478.115 30.148  284.029   34.623  258.071   58.968  297.686   42.771  440.190 56.811  486.232 36.707  -46.04233      67.63825 
1 1 1 11  -12 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -12 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -12 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -12 25 o 267.015 39.351  94.360    24.607  94.360    24.607  0.0000    0.0000  267.015 39.351  ?       ?       0.000000       39.35086 
1 1 1 11  -12 26 o 110.446 24.458  15.793    6.3494  23.283    8.3010  5.2332    9.8569  134.027 26.593  82.566  32.902  51.46146       42.30515 
1 1 1 11  -12 27 o 223.479 14.965  61.446    8.0273  60.107    9.2874  65.402    15.961  220.221 17.615  224.405 30.229  -4.183823      34.98728 
1 1 1 11  -12 28 f 135.344 34.381  24.981    11.255  0.0000    0.0000  24.981    11.255  ?       ?       135.344 34.381  0.000000       34.38149 
1 1 1 11  -12 29 o 157.067 19.726  31.236    7.3155  33.894    9.0021  26.068    12.553  162.119 23.700  136.342 37.138  25.77707       44.05596 
1 1 1 11  -12 30 o 169.600 21.465  36.850    8.5926  31.078    10.854  46.539    14.063  151.095 30.802  184.498 32.772  -33.40327      44.97527 
1 1 1 11  -12 31 f 109.488 34.050  16.695    9.9528  16.695    9.9528  0.0000    0.0000  109.488 34.050  ?       ?       0.000000       34.05009 
1 1 1 11  -12 32 o 97.564  30.287  13.080    7.8785  10.137    9.8279  18.373    13.179  90.652  33.681  113.043 39.373  -22.39065      51.81357 
1 1 1 11  -12 33 o 133.061 43.277  27.749    15.929  0.0000    0.0000  27.749    15.929  ?       ?       133.061 43.277  0.000000       43.27674 
1 1 1 11  -11 0  o 433.100 19.761  227.830   20.608  167.886   33.045  265.981   26.362  368.340 37.690  467.473 23.433  -99.13315      44.38121 
1 1 1 11  -11 1  o 505.511 29.399  312.228   35.725  0.0000    0.0000  312.228   35.725  ?       ?       505.511 29.399  0.000000       29.39922 
1 1 1 11  -11 2  o 332.899 13.964  134.271   11.198  132.665   17.336  135.421   14.669  330.009 21.883  333.888 18.267  -3.879578      28.50523 
1 1 1 11  -11 3  o 213.105 13.004  55.115    6.6585  53.492    9.4383  56.723    9.3950  209.299 18.882  215.660 18.215  -6.360687      26.23530 
1 1 1 11  -11 4  o 381.982 18.620  177.141   17.120  190.173   22.379  158.756   26.582  395.157 23.565  359.691 30.911  35.46573       38.86887 
1 1 1 11  -11 5  f 266.266 19.765  86.374    12.615  86.374    12.615  0.0000    0.0000  266.266 19.765  ?       ?       0.000000       19.76517 
1 1 1 11  -11 6  f 451.243 18.089  246.973   19.666  333.858   30.742  186.781   25.587  523.825 24.376  391.011 27.277  132.8138       36.58112 
1 1 1 11  -11 7  o 419.393 19.731  213.608   19.922  222.465   25.394  199.434   32.125  427.298 24.722  402.920 33.323  24.37799       41.49226 
1 1 1 11  -11 8  o 495.567 29.735  300.151   35.412  0.0000    0.0000  300.151   35.412  ?       ?       495.567 29.735  0.000000       29.73502 
1 1 1 11  -11 9  o 574.713 22.599  401.434   31.295  390.859   44.242  412.023   44.273  565.010 32.572  580.362 31.718  -15.35144      45.46402 
1 1 1 11  -11 10 o 757.192 32.183  701.032   58.698  720.992   75.248  670.010   93.811  764.943 40.895  732.063 53.448  32.88031       67.29812 
1 1 1 11  -11 11 o 706.124 39.940  614.542   67.809  614.542   67.809  0.0000    0.0000  706.124 39.940  ?       ?       0.000000       39.93958 
1 1 1 11  -11 12 o 186.913 16.757  42.650    7.4816  41.920    10.601  43.374    10.560  184.123 24.453  187.443 23.877  -3.319580      34.17683 
1 1 1 11  -11 13 o 302.267 16.169  110.964   11.756  112.073   19.046  110.282   14.943  302.269 26.363  300.749 20.707  1.520111       33.52269 
1 1 1 11  -11 14 o 431.940 33.711  229.911   34.876  0.0000    0.0000  229.911   34.876  ?       ?       431.940 33.711  0.000000       33.71104 
1 1 1 11  -11 15 o 641.816 25.137  502.372   38.874  510.799   55.008  493.965   54.943  643.938 35.521  632.998 36.102  10.94006       50.64727 
1 1 1 11  -11 16 o 394.821 19.591  189.700   18.616  200.874   30.104  182.781   23.688  403.893 31.112  386.441 25.534  17.45209       40.24844 
1 1 1 11  -11 17 o 565.139 28.034  391.320   38.130  370.073   77.410  398.126   43.814  535.099 61.010  568.767 32.037  -33.66779      68.91012 
1 1 1 11  -11 18 o 308.805 27.600  117.546   20.360  117.546   20.360  0.0000    0.0000  308.805 27.600  ?       ?       0.000000       27.59988 
1 1 1 11  -11 19 o 296.731 15.494  107.077   11.061  111.070   19.305  105.125   13.495  300.036 26.938  293.432 19.155  6.603607       33.05403 
1 1 1 11  -11 20 o 384.485 17.170  180.002   15.897  172.193   28.026  183.707   19.304  372.250 31.479  387.677 20.700  -15.42664      37.67528 
1 1 1 11  -11 21 o 300.285 19.124  110.347   13.792  0.0000    0.0000  110.347   13.792  ?       ?       300.285 19.124  0.000000       19.12379 
1 1 1 11  -11 22 o 316.315 15.909  122.033   12.110  116.866   21.034  124.595   14.812  305.960 28.816  318.853 19.332  -12.89310      34.69967 
1 1 1 11  -11 23 o 236.051 16.464  68.237    9.3240  35.512    13.620  97.099    12.791  164.996 35.262  281.188 18.953  -116.1915      40.03289 
1 1 1 11  -11 24 o 275.325 29.773  95.903    19.476  95.903    19.476  0.0000    0.0000  275.325 29.773  ?       ?       0.000000       29.77340 
1 1 1 11  -11 25 f 394.874 21.797  193.246   20.699  196.436   34.260  191.412   25.976  388.927 36.930  389.858 27.781  -0.9306641     46.21231 
1 1 1 11  -11 26 o 130.756 22.350  21.771    6.8021  18.910    8.5187  26.805    11.299  119.904 29.607  141.887 33.522  -21.98374      44.72441 
1 1 1 11  -11 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -11 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -11 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -11 30 o 249.691 27.590  81.864    16.354  81.864    16.354  0.0000    0.0000  249.691 27.590  ?       ?       0.000000       27.58961 
1 1 1 11  -11 31 o 77.609  26.578  7.4715    5.9957  5.9141    7.5134  10.202    9.9487  75.970  29.171  91.788  33.927  -15.81796      44.74368 
1 1 1 11  -11 32 o 251.712 21.111  81.390    12.711  76.285    17.312  87.361    18.722  235.604 31.201  252.047 31.451  -16.44382      44.30204 
1 1 1 11  -11 33 o 317.315 31.958  139.397   24.149  0.0000    0.0000  139.397   24.149  ?       ?       317.315 31.958  0.000000       31.95840 
1 1 1 11  -10 0  o 720.420 34.615  635.185   60.029  0.0000    0.0000  635.185   60.029  ?       ?       720.420 34.615  0.000000       34.61536 
1 1 1 11  -10 1  o 797.050 39.231  779.894   75.259  784.156   106.446 775.635   106.417 792.443 56.000  787.961 56.312  4.482056       79.41669 
1 1 1 11  -10 2  o 453.551 19.002  249.590   20.760  247.391   25.019  254.452   37.199  451.000 23.055  455.410 34.081  -4.409332      41.14621 
1 1 1 11  -10 3  o 676.136 29.679  557.430   48.328  554.797   77.422  559.110   61.859  669.079 48.254  674.974 38.116  -5.895081      61.49202 
1 1 1 11  -10 4  o 654.092 31.793  522.510   50.055  522.510   50.055  0.0000    0.0000  654.092 31.793  ?       ?       0.000000       31.79301 
1 1 1 11  -10 5  o 853.334 36.138  891.247   74.281  1170.75   105.411 615.546   104.691 974.706 44.916  698.881 62.714  275.8255       77.13918 
1 1 1 11  -10 6  o 1004.41 42.485  1240.48   102.789 1224.43   163.788 1250.91   132.025 983.032 69.461  1002.61 54.751  -19.58173      88.44489 
1 1 1 11  -10 7  o 538.329 26.625  353.009   34.496  0.0000    0.0000  353.009   34.496  ?       ?       538.329 26.625  0.000000       26.62515 
1 1 1 11  -10 8  o 535.469 23.692  348.648   30.552  364.623   39.052  323.444   49.050  546.503 29.710  512.237 39.980  34.26678       49.81048 
1 1 1 11  -10 9  o 432.376 20.150  227.052   20.976  243.317   26.770  201.185   33.759  446.927 24.909  404.389 34.921  42.53729       42.89424 
1 1 1 11  -10 10 o 446.882 34.311  245.328   36.735  245.328   36.735  0.0000    0.0000  446.882 34.311  ?       ?       0.000000       34.31128 
1 1 1 11  -10 11 o 860.607 49.427  920.040   102.262 936.282   125.243 887.554   177.131 862.167 60.555  818.335 91.205  43.83191       109.4776 
1 1 1 11  -10 12 o 849.428 37.229  886.129   76.160  871.291   97.672  909.145   121.645 837.297 48.526  849.169 59.717  -11.87183      76.94740 
1 1 1 11  -10 13 o 1024.61 59.045  1323.92   145.437 1273.12   251.726 1349.37   178.186 955.058 111.255 1023.40 72.590  -68.34412      132.8416 
1 1 1 11  -10 14 o 765.466 55.263  738.201   101.440 0.0000    0.0000  738.201   101.440 ?       ?       765.466 55.263  0.000000       55.26335 
1 1 1 11  -10 15 o 186.359 14.894  42.314    6.6455  39.916    8.4208  46.275    10.820  180.321 19.661  193.663 23.631  -13.34158      30.74095 
1 1 1 11  -10 16 o 256.102 15.806  79.757    9.7251  79.240    12.083  80.708    16.386  254.736 19.803  255.873 26.930  -1.136200      33.42709 
1 1 1 11  -10 17 o 562.888 33.155  390.271   44.857  390.271   44.857  0.0000    0.0000  562.888 33.155  ?       ?       0.000000       33.15527 
1 1 1 11  -10 18 o 452.318 21.746  249.513   23.677  273.612   38.096  234.346   30.222  470.412 33.769  436.621 28.833  33.79050       44.40338 
1 1 1 11  -10 19 o 768.877 38.721  735.638   71.644  724.748   101.113 746.619   101.528 750.923 56.181  762.761 55.514  -11.83752      78.98148 
1 1 1 11  -10 20 o 543.049 32.637  365.509   42.591  0.0000    0.0000  365.509   42.591  ?       ?       543.049 32.637  0.000000       32.63680 
1 1 1 11  -10 21 o 579.221 26.992  413.448   37.641  417.409   60.028  410.882   48.322  572.623 43.753  573.409 35.074  -0.7860107     56.07580 
1 1 1 11  -10 22 o 280.236 19.461  96.334    13.085  75.548    17.857  120.436   19.229  244.884 30.890  311.733 25.780  -66.84868      40.23411 
1 1 1 11  -10 23 o 108.423 24.619  15.049    6.2967  15.049    6.2967  0.0000    0.0000  108.423 24.619  ?       ?       0.000000       24.61935 
1 1 1 11  -10 24 o 79.116  24.177  7.7784    5.0441  2.7580    6.1296  18.310    8.8779  64.857  25.912  118.659 30.744  -53.80196      40.20755 
1 1 1 11  -10 25 o 228.214 19.132  64.427    10.444  42.131    13.814  94.175    15.957  179.602 33.078  274.345 24.344  -94.74243      41.07029 
1 1 1 11  -10 26 o 494.630 41.234  325.580   48.793  0.0000    0.0000  325.580   48.793  ?       ?       494.630 41.234  0.000000       41.23446 
1 1 1 11  -10 27 o 484.287 22.522  293.056   26.261  156.592   40.125  395.308   34.733  330.169 52.061  559.725 25.772  -229.5560      58.09064 
1 1 1 11  -10 28 o 151.911 20.513  29.207    7.3311  10.673    9.6432  54.589    11.285  94.518  33.616  207.462 22.912  -112.9444      40.68135 
1 1 1 11  -10 29 o 180.339 28.995  42.977    12.196  42.977    12.196  0.0000    0.0000  180.339 28.995  ?       ?       0.000000       28.99484 
1 1 1 11  -10 30 o 201.633 21.053  51.789    10.098  38.671    12.730  74.049    16.583  167.929 32.575  235.780 29.796  -67.85107      44.14673 
1 1 1 11  -10 31 o 203.303 35.664  58.136    16.867  -1.8694   19.080  272.727   36.081  90.752  40.975  446.226 33.743  -355.4738      53.07996 
1 1 1 11  -10 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -10 33 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  -9  0  o 461.302 23.736  258.908   26.346  253.623   36.266  264.814   38.339  454.836 33.256  464.562 34.428  -9.725769      47.86728 
1 1 1 11  -9  1  o 722.365 26.459  634.909   46.065  632.918   70.698  636.377   60.725  717.283 40.997  721.078 34.987  -3.794983      53.89640 
1 1 1 11  -9  2  o 390.306 18.594  184.913   17.471  182.514   22.215  188.803   28.284  387.062 23.889  392.671 30.064  -5.608704      38.40012 
1 1 1 11  -9  3  o 629.950 35.103  486.159   53.176  486.159   53.176  0.0000    0.0000  629.950 35.103  ?       ?       0.000000       35.10332 
1 1 1 11  -9  4  o 446.388 17.314  241.589   18.623  299.640   29.065  201.156   24.257  496.220 24.336  406.261 24.851  89.95877       34.78199 
1 1 1 11  -9  5  o 96.455  18.072  11.631    4.0538  8.0799    5.1820  17.230    6.5077  81.248  24.438  117.058 23.838  -35.81010      34.13905 
1 1 1 11  -9  6  o 483.705 28.019  285.493   32.580  0.0000    0.0000  285.493   32.580  ?       ?       483.705 28.019  0.000000       28.01871 
1 1 1 11  -9  7  o 205.188 14.319  51.168    7.0485  61.854    11.404  44.562    8.9663  224.890 21.256  190.771 19.753  34.11861       29.01734 
1 1 1 11  -9  8  o 534.668 21.954  347.236   28.279  344.901   39.989  349.573   39.995  531.161 31.323  534.803 31.111  -3.642395      44.14789 
1 1 1 11  -9  9  o 643.661 37.513  508.461   58.041  500.141   71.100  525.082   100.489 635.513 46.666  643.555 65.593  -8.041870      80.49984 
1 1 1 11  -9  10 o 1254.95 70.366  1998.29   212.338 1998.29   212.338 0.0000    0.0000  1254.95 70.366  ?       ?       0.000000       70.36617 
1 1 1 11  -9  11 o 553.371 25.048  372.739   33.377  386.997   53.712  363.769   42.600  560.342 39.967  545.106 32.518  15.23547       51.52463 
1 1 1 11  -9  12 o 532.291 21.907  344.350   28.092  355.967   39.777  332.790   39.679  539.479 30.667  521.333 31.675  18.14508       44.08820 
1 1 1 11  -9  13 o 843.973 60.545  899.843   122.545 0.0000    0.0000  899.843   122.545 ?       ?       843.973 60.545  0.000000       60.54549 
1 1 1 11  -9  14 o 458.180 21.172  255.343   23.356  245.091   37.678  261.741   29.765  445.857 35.292  462.862 26.750  -17.00479      44.28383 
1 1 1 11  -9  15 o 290.318 14.368  102.267   10.039  97.500    11.924  113.873   18.606  283.092 17.532  304.792 25.520  -21.70007      30.96165 
1 1 1 11  -9  16 o 398.517 31.609  195.574   30.163  195.574   30.163  0.0000    0.0000  398.517 31.609  ?       ?       0.000000       31.60926 
1 1 1 11  -9  17 o 761.105 33.155  712.194   60.776  708.688   97.109  714.451   77.924  748.074 54.135  757.780 42.767  -9.706055      68.99052 
1 1 1 11  -9  18 o 306.487 16.086  114.186   11.861  82.053    18.847  135.260   15.263  256.907 31.014  333.204 19.053  -76.29764      36.39854 
1 1 1 11  -9  19 o 775.855 57.194  773.987   106.378 0.0000    0.0000  773.987   106.378 ?       ?       775.855 57.194  0.000000       57.19433 
1 1 1 11  -9  20 o 228.537 17.846  63.852    9.7686  51.105    13.197  79.301    14.528  202.319 27.749  253.667 24.009  -51.34773      36.69369 
1 1 1 11  -9  21 o 288.193 22.572  102.138   15.579  11.048    25.529  156.192   19.666  129.029 52.409  356.644 22.962  -227.6152      57.21866 
1 1 1 11  -9  22 o 511.234 24.776  321.979   30.488  279.127   34.829  462.447   63.059  473.375 30.641  600.684 43.784  -127.3088      53.44045 
1 1 1 11  -9  23 o 78.805  26.175  7.3226    5.8151  6.7020    6.5324  9.6917    12.764  78.292  27.685  100.571 38.166  -22.27799      47.14978 
1 1 1 11  -9  24 o 212.534 15.770  55.376    8.0340  30.626    11.609  78.121    11.129  153.383 32.370  252.001 18.420  -98.61757      37.24392 
1 1 1 11  -9  25 o 212.161 28.785  57.431    14.364  0.0000    0.0000  57.431    14.364  ?       ?       212.161 28.785  0.000000       28.78468 
1 1 1 11  -9  26 o 450.633 25.848  255.231   28.003  175.895   38.340  345.938   40.996  359.504 45.169  518.647 32.911  -159.1437      55.88712 
1 1 1 11  -9  27 o 146.977 20.047  27.211    6.9283  15.010    8.6105  49.618    11.669  106.858 31.344  197.349 25.055  -90.49122      40.12717 
1 1 1 11  -9  28 o 146.793 28.782  28.446    9.8354  28.446    9.8354  0.0000    0.0000  146.793 28.782  ?       ?       0.000000       28.78187 
1 1 1 11  -9  29 o 155.787 26.513  31.824    9.6147  26.823    10.175  73.503    29.376  140.922 30.772  214.474 56.103  -73.55194      63.98772 
1 1 1 11  -9  30 o 266.512 17.058  88.661    10.918  84.107    13.106  98.988    19.735  257.203 21.297  272.237 30.553  -15.03369      37.24311 
1 1 1 11  -9  31 o 106.772 35.995  15.695    10.992  0.0000    0.0000  15.695    10.992  ?       ?       106.772 35.995  0.000000       35.99497 
1 1 1 11  -9  32 o 251.245 21.244  81.234    12.765  51.849    16.288  128.016   20.552  188.815 37.056  309.246 27.825  -120.4307      46.33945 
1 1 1 11  -8  0  o 957.947 41.131  1128.27   94.904  1141.44   151.269 1119.73   121.872 949.863 66.382  948.404 53.443  1.458984       85.22189 
1 1 1 11  -8  1  o 206.071 10.549  51.453    5.2308  55.978    7.4921  47.149    7.3064  214.624 14.545  196.787 15.504  17.83784       21.25879 
1 1 1 11  -8  2  o 313.792 26.827  120.603   20.128  120.603   20.128  0.0000    0.0000  313.792 26.827  ?       ?       0.000000       26.82664 
1 1 1 11  -8  3  o 492.857 18.912  294.753   22.461  354.678   31.916  235.953   31.615  539.791 24.555  439.042 30.007  100.7491       38.77323 
1 1 1 11  -8  4  o 159.178 11.455  30.786    4.3726  32.657    5.8761  28.463    6.5457  163.600 15.046  152.222 18.170  11.37796       23.59048 
1 1 1 11  -8  5  o 673.503 48.450  563.698   78.253  0.0000    0.0000  563.698   78.253  ?       ?       673.503 48.450  0.000000       48.44980 
1 1 1 11  -8  6  o 323.804 16.536  127.250   12.884  134.553   16.313  115.139   21.006  332.534 20.418  306.229 28.750  26.30460       35.26233 
1 1 1 11  -8  7  o 508.415 23.079  314.329   28.254  320.618   45.607  310.411   35.994  510.518 37.259  504.016 29.712  6.501892       47.65595 
1 1 1 11  -8  8  o 944.483 46.303  1101.98   105.260 1115.11   148.865 1088.84   148.854 939.147 66.078  927.430 66.932  11.71710       94.05421 
1 1 1 11  -8  9  o 920.155 52.027  1051.95   115.107 1051.95   115.107 0.0000    0.0000  920.155 52.027  ?       ?       0.000000       52.02739 
1 1 1 11  -8  10 o 195.656 16.018  46.631    7.5000  47.349    10.621  45.917    10.592  196.259 22.843  193.177 23.173  3.082367       32.53939 
1 1 1 11  -8  11 o 541.557 21.956  356.290   28.646  356.094   34.568  356.719   51.182  540.614 26.567  538.049 39.681  2.564880       47.75309 
1 1 1 11  -8  12 o 291.841 20.360  103.749   14.255  0.0000    0.0000  103.749   14.255  ?       ?       291.841 20.360  0.000000       20.35981 
1 1 1 11  -8  13 o 233.720 16.649  66.473    9.3330  73.927    13.160  58.930    13.238  245.786 22.424  218.709 25.553  27.07729       33.99694 
1 1 1 11  -8  14 o 170.332 13.267  35.307    5.4128  38.978    6.8010  28.965    8.9401  178.720 15.929  152.359 25.184  26.36115       29.79868 
1 1 1 11  -8  15 o 299.997 26.325  110.432   18.873  110.432   18.873  0.0000    0.0000  299.997 26.325  ?       ?       0.000000       26.32535 
1 1 1 11  -8  16 o 518.431 24.877  327.963   31.046  285.630   39.421  397.094   50.377  481.400 34.141  567.038 37.002  -85.63818      50.34576 
1 1 1 11  -8  17 o 317.350 19.258  122.686   14.685  109.789   20.567  136.100   20.975  298.379 28.914  333.056 26.300  -34.67780      39.08527 
1 1 1 11  -8  18 o 131.945 23.121  21.804    7.0966  0.0000    0.0000  21.804    7.0966  ?       ?       131.945 23.121  0.000000       23.12055 
1 1 1 11  -8  19 o 52.827  20.570  2.0839    3.7748  -1.6394   4.6128  9.6328    6.5680  46.476  20.623  88.935  27.661  -42.45855      34.50292 
1 1 1 11  -8  20 o 476.213 25.573  278.262   29.293  175.668   40.965  385.617   41.904  370.544 46.836  558.718 31.190  -188.1747      56.27129 
1 1 1 11  -8  21 o 667.475 34.232  554.766   54.978  371.406   77.258  742.876   78.253  527.653 61.819  766.491 42.453  -238.8381      74.99213 
1 1 1 11  -8  22 o 320.781 30.586  128.705   23.401  128.705   23.401  0.0000    0.0000  320.781 30.586  ?       ?       0.000000       30.58631 
1 1 1 11  -8  23 o 190.979 21.255  45.241    9.6343  -0.9664   14.943  78.117    12.604  87.702  38.063  251.649 20.935  -163.9465      43.44023 
1 1 1 11  -8  24 o 178.103 21.322  39.527    8.9860  37.557    14.180  40.849    11.616  169.120 35.844  179.247 27.739  -10.12749      45.32333 
1 1 1 11  -8  25 o 292.592 18.631  105.513   13.093  -7.9347   23.706  155.304   15.705  100.601 45.523  355.289 18.372  -254.6886      49.09033 
1 1 1 11  -8  26 o 182.766 15.299  41.139    6.6885  36.724    7.9272  52.048    12.461  171.526 19.488  202.234 26.133  -30.70840      32.59940 
1 1 1 11  -8  27 o 223.627 19.133  62.245    10.231  44.940    13.334  87.012    15.952  185.147 30.920  261.793 25.564  -76.64616      40.11982 
1 1 1 11  -8  28 o 219.448 28.929  62.717    14.954  62.717    14.954  0.0000    0.0000  219.448 28.929  ?       ?       0.000000       28.92925 
1 1 1 11  -8  29 f 400.738 20.164  201.442   19.445  161.345   23.796  282.035   33.736  352.219 28.220  463.707 30.301  -111.4883      41.40701 
1 1 1 11  -8  30 o 145.689 36.720  30.274    12.909  0.0000    0.0000  30.274    12.909  ?       ?       145.689 36.720  0.000000       36.72034 
1 1 1 11  -8  31 o 162.007 20.319  33.660    7.7729  18.698    9.8883  57.854    12.575  115.175 33.535  209.952 25.319  -94.77758      42.01998 
1 1 1 11  -8  32 o 219.211 21.078  61.934    11.018  44.516    13.813  92.400    18.268  177.262 33.504  260.673 29.548  -83.41122      44.67222 
1 1 1 11  -7  0  o 261.976 12.624  83.185    7.9608  86.884    9.5147  74.552    14.535  267.553 14.788  246.462 24.764  21.09134       28.84282 
1 1 1 11  -7  1  o 596.316 33.977  436.289   48.712  436.289   48.712  0.0000    0.0000  596.316 33.977  ?       ?       0.000000       33.97650 
1 1 1 11  -7  2  o 286.498 12.458  99.449    8.5964  125.485   13.763  82.796    11.007  321.332 17.811  260.837 17.582  60.49448       25.02769 
1 1 1 11  -7  3  o 430.516 18.168  225.006   18.841  220.866   22.682  234.222   33.840  425.944 22.133  436.634 32.331  -10.69012      39.18145 
1 1 1 11  -7  4  o 327.934 20.377  130.949   16.053  0.0000    0.0000  130.949   16.053  ?       ?       327.934 20.377  0.000000       20.37720 
1 1 1 11  -7  5  o 51.490  20.017  1.9810    3.5699  -0.3906   6.6486  2.9418    4.2316  59.903  25.688  58.185  22.000  1.717628       33.82086 
1 1 1 11  -7  6  o 448.502 20.328  244.444   21.954  252.646   27.932  231.189   35.509  455.118 25.524  433.481 34.207  21.63626       42.68021 
1 1 1 11  -7  7  o 343.895 15.088  143.386   12.496  156.120   17.727  130.808   17.618  358.220 20.584  327.537 22.415  30.68286       30.43281 
1 1 1 11  -7  8  o 372.988 29.717  170.523   26.539  170.523   26.539  0.0000    0.0000  372.988 29.717  ?       ?       0.000000       29.71735 
1 1 1 11  -7  9  o 102.035 15.036  12.865    3.5930  13.712    4.4477  11.272    6.0963  104.913 18.221  94.812  25.903  10.10114       31.66981 
1 1 1 11  -7  10 o 103.991 14.997  13.351    3.6565  11.679    6.1823  14.250    4.5346  96.429  25.977  107.004 18.205  -10.57505      31.72105 
1 1 1 11  -7  11 o 995.835 70.980  1261.29   169.529 0.0000    0.0000  1261.29   169.529 ?       ?       995.835 70.980  0.000000       70.97956 
1 1 1 11  -7  12 o 435.473 19.829  230.296   20.792  233.630   32.597  228.010   26.997  436.724 31.121  432.372 25.983  4.352112       40.54147 
1 1 1 11  -7  13 o 522.323 21.306  331.487   26.811  328.629   37.870  334.358   37.963  518.320 30.397  522.877 30.202  -4.556641      42.85009 
1 1 1 11  -7  14 o 292.182 14.881  103.585   10.463  100.989   13.397  107.645   16.752  287.966 19.383  296.741 23.577  -8.774750      30.52155 
1 1 1 11  -7  15 o 845.152 36.966  878.881   75.243  864.516   97.400  900.141   118.492 832.453 48.676  843.465 58.553  -11.01160      76.14323 
1 1 1 11  -7  16 o 95.570  19.588  11.486    4.3676  10.003    5.5858  13.819    7.0064  89.375  24.943  104.563 27.422  -15.18761      37.06881 
1 1 1 11  -7  17 o 407.296 22.592  202.373   22.128  138.465   31.033  268.467   31.560  332.714 39.398  468.054 28.058  -135.3398      48.36832 
1 1 1 11  -7  18 o 738.769 53.938  693.104   95.539  0.0000    0.0000  693.104   95.539  ?       ?       738.769 53.938  0.000000       53.93771 
1 1 1 11  -7  19 o 204.039 16.798  50.848    8.2014  43.107    11.171  59.900    12.079  186.206 25.520  220.539 23.026  -34.33302      34.37261 
1 1 1 11  -7  20 o 162.908 17.023  32.574    6.5965  19.594    8.7635  49.542    10.020  123.846 29.695  200.603 21.000  -76.75727      36.37021 
1 1 1 11  -7  21 o 212.993 25.436  56.388    12.821  56.388    12.821  0.0000    0.0000  212.993 25.436  ?       ?       0.000000       25.43604 
1 1 1 11  -7  22 o 323.222 20.072  128.096   15.586  85.608    21.406  176.034   22.737  259.522 35.061  377.568 25.086  -118.0466      43.11134 
1 1 1 11  -7  23 o 483.508 26.555  289.980   30.879  201.778   42.964  384.226   44.411  392.309 46.250  552.546 33.449  -160.2369      57.07800 
1 1 1 11  -7  24 o 633.745 50.471  538.501   76.584  0.0000    0.0000  538.501   76.584  ?       ?       633.745 50.471  0.000000       50.47106 
1 1 1 11  -7  25 o 242.817 18.614  72.809    10.829  46.983    14.258  108.007   16.646  190.178 32.203  294.162 23.638  -103.9837      39.94722 
1 1 1 11  -7  26 o 256.420 18.884  81.436    11.608  50.337    15.186  125.158   18.006  195.723 33.331  316.003 23.776  -120.2806      40.94186 
1 1 1 11  -7  27 o 65.162  24.861  3.8971    5.4341  3.8971    5.4341  0.0000    0.0000  65.162  24.861  ?       ?       0.000000       24.86133 
1 1 1 11  -7  28 o 312.919 21.203  122.885   15.924  80.113    20.964  181.210   24.481  243.051 36.884  375.855 27.162  -132.8038      45.80664 
1 1 1 11  -7  29 o 64.128  23.469  4.3873    4.7413  5.1381    5.6352  2.5677    8.7724  69.332  25.550  72.303  30.177  -2.971107      39.54069 
1 1 1 11  -7  30 f 60.569  27.682  -4.4416   9.0420  0.0000    0.0000  -4.4416   9.0420  ?       ?       60.569  27.682  0.000000       27.68199 
1 1 1 11  -7  31 o 230.747 20.526  67.983    11.315  52.997    14.443  91.799    18.207  196.489 31.512  261.375 29.361  -64.88580      43.07076 
1 1 1 11  -7  32 o 187.012 20.445  45.056    9.0804  33.365    11.271  66.681    15.329  154.251 31.335  221.050 29.456  -66.79845      43.00654 
1 1 1 11  -6  0  o 468.482 27.178  268.302   30.607  268.302   30.607  0.0000    0.0000  468.482 27.178  ?       ?       0.000000       27.17831 
1 1 1 11  -6  1  f 271.504 13.999  89.448    9.1450  117.953   13.366  64.357    12.540  311.432 17.851  228.972 22.995  82.46028       29.11107 
1 1 1 11  -6  2  o 247.743 13.523  74.491    8.0574  84.853    10.223  57.494    13.092  264.182 16.104  215.812 25.628  48.36989       30.26814 
1 1 1 11  -6  3  o 379.812 17.831  175.267   16.305  189.227   38.846  172.282   17.963  389.204 42.006  376.266 19.845  12.93848       46.45808 
1 1 1 11  -6  4  o 165.472 13.731  33.362    5.4359  0.0000    0.0000  33.362    5.4359  ?       ?       165.472 13.731  0.000000       13.73073 
1 1 1 11  -6  5  f 327.544 14.705  130.130   11.598  121.979   16.312  138.464   16.495  316.217 21.495  337.171 20.358  -20.95343      29.60532 
1 1 1 11  -6  6  o 382.185 16.237  177.213   14.948  180.558   21.086  173.834   21.192  384.847 22.797  377.493 23.368  7.353729       32.64660 
1 1 1 11  -6  7  o 787.024 56.287  779.103   106.244 779.103   106.244 0.0000    0.0000  787.024 56.287  ?       ?       0.000000       56.28749 
1 1 1 11  -6  8  o 273.600 13.181  90.745    8.6808  90.017    10.293  92.537    16.154  272.253 15.727  274.874 24.603  -2.620728      29.20022 
1 1 1 11  -6  9  o 1103.15 47.842  1506.91   127.112 1517.70   163.287 1490.30   202.505 1097.91 61.853  1074.48 78.609  23.43433       100.0264 
1 1 1 11  -6  10 o 230.719 17.903  64.847    9.8942  0.0000    0.0000  64.847    9.8942  ?       ?       230.719 17.903  0.000000       17.90314 
1 1 1 11  -6  11 o 436.568 20.545  231.527   21.593  226.148   27.347  240.430   35.187  430.562 26.436  442.703 33.164  -12.14142      42.41111 
1 1 1 11  -6  12 o 1033.53 45.150  1318.22   112.386 1344.19   179.179 1301.37   144.300 1026.07 72.805  1019.15 58.898  6.921082       93.64600 
1 1 1 11  -6  13 o 166.132 18.455  33.845    7.2771  29.411    12.001  36.423    9.1517  152.271 33.551  171.783 22.616  -19.51143      40.46156 
1 1 1 11  -6  14 o 347.076 28.343  147.713   23.543  147.713   23.543  0.0000    0.0000  347.076 28.343  ?       ?       0.000000       28.34297 
1 1 1 11  -6  15 o 382.026 21.314  177.729   19.580  183.066   27.507  172.246   27.878  386.163 29.733  374.203 31.141  11.95938       43.05570 
1 1 1 11  -6  16 o 935.643 46.359  1090.44   104.393 736.893   147.419 1446.04   147.849 743.029 83.631  1069.09 57.494  -326.0600      101.4874 
1 1 1 11  -6  17 o 220.042 24.028  59.630    12.557  0.0000    0.0000  59.630    12.557  ?       ?       220.042 24.028  0.000000       24.02830 
1 1 1 11  -6  18 o 113.916 17.636  16.109    4.6938  12.725    6.3000  20.330    7.0370  100.256 25.859  127.184 23.792  -26.92794      35.13926 
1 1 1 11  -6  19 o 93.352  19.470  10.983    4.2459  11.951    5.4600  9.5020    6.7531  97.095  23.540  88.748  28.112  8.346970       36.66576 
1 1 1 11  -6  20 o 163.441 23.191  33.236    8.8943  33.236    8.8943  0.0000    0.0000  163.441 23.191  ?       ?       0.000000       23.19138 
1 1 1 11  -6  21 o 437.897 24.092  235.528   25.372  167.426   35.436  307.164   36.343  362.734 41.193  497.825 30.384  -135.0904      51.18623 
1 1 1 11  -6  22 o 79.621  21.083  8.0309    4.1161  4.6271    5.2503  13.459    6.6305  67.743  24.711  102.601 26.562  -34.85730      36.27952 
1 1 1 11  -6  23 o 90.438  28.968  9.9943    7.1546  0.0000    0.0000  9.9943    7.1546  ?       ?       90.438  28.968  0.000000       28.96789 
1 1 1 11  -6  24 o 189.064 18.205  44.144    8.2069  28.418    10.679  66.834    12.827  147.933 30.898  231.564 23.259  -83.63072      38.67430 
1 1 1 11  -6  25 o 304.272 20.041  114.527   14.640  68.430    19.495  174.141   22.170  228.072 36.647  373.240 24.743  -145.1677      44.21816 
1 1 1 11  -6  26 o 131.949 25.460  22.491    7.8167  22.491    7.8167  0.0000    0.0000  131.949 25.460  ?       ?       0.000000       25.46021 
1 1 1 11  -6  27 o 74.705  23.129  7.0021    4.5980  4.9657    5.6032  11.200    8.0452  69.176  25.480  94.182  30.764  -25.00591      39.94577 
1 1 1 11  -6  28 o 147.495 19.517  27.492    6.7792  23.994    8.4432  33.839    11.373  135.043 26.843  159.269 30.690  -24.22643      40.77282 
1 1 1 11  -6  29 o 169.542 31.619  38.908    12.466  0.0000    0.0000  38.908    12.466  ?       ?       169.542 31.619  0.000000       31.61901 
1 1 1 11  -6  30 o 136.905 21.613  24.271    6.9067  20.526    8.3957  32.112    12.148  122.711 28.832  151.287 34.080  -28.57652      44.63985 
1 1 1 11  -6  31 o 151.218 20.454  29.472    7.2758  26.206    8.9955  35.653    12.373  138.884 27.799  159.089 33.286  -20.20505      43.36735 
1 1 1 11  -6  32 o 78.881  28.115  7.6999    6.7489  7.6999    6.7489  0.0000    0.0000  78.881  28.115  ?       ?       0.000000       28.11510 
1 1 1 11  -5  0  o 221.488 22.071  60.218    11.645  60.218    11.645  0.0000    0.0000  221.488 22.071  ?       ?       0.000000       22.07142 
1 1 1 11  -5  1  o 462.694 15.901  259.718   17.736  327.770   25.296  193.912   24.875  519.096 20.223  397.940 26.035  121.1562       32.96677 
1 1 1 11  -5  2  o 228.692 11.474  63.418    6.3149  52.861    8.9905  73.698    8.8719  207.969 18.086  246.213 14.997  -38.24428      23.49470 
1 1 1 11  -5  3  o 322.304 26.489  127.562   20.430  0.0000    0.0000  127.562   20.430  ?       ?       322.304 26.489  0.000000       26.48932 
1 1 1 11  -5  4  o 543.487 21.512  359.571   28.171  368.883   34.037  339.323   50.193  549.506 25.728  522.526 40.094  26.97949       47.63913 
1 1 1 11  -5  5  o 863.948 30.910  914.510   64.367  917.268   84.858  910.773   98.776  860.472 40.966  853.275 48.145  7.197449       63.21502 
1 1 1 11  -5  6  o 670.106 37.926  554.308   61.105  554.308   61.105  0.0000    0.0000  670.106 37.926  ?       ?       0.000000       37.92554 
1 1 1 11  -5  7  o 396.113 17.016  190.447   16.234  199.594   22.962  181.305   22.955  404.525 23.615  385.269 24.812  19.25543       34.25299 
1 1 1 11  -5  8  o 243.838 13.432  72.141    7.8767  78.981    11.106  65.217    11.173  254.656 18.184  231.010 20.238  23.64592       27.20734 
1 1 1 11  -5  9  o 1422.63 69.749  2578.50   238.827 0.0000    0.0000  2578.50   238.827 ?       ?       1422.63 69.749  0.000000       69.74895 
1 1 1 11  -5  10 o 272.815 15.724  90.368    10.313  94.703    13.737  84.771    15.611  278.745 20.558  263.017 24.880  15.72760       32.27444 
1 1 1 11  -5  11 o 182.667 12.791  40.541    5.6050  43.400    9.1231  38.807    7.1039  188.132 20.413  178.279 16.699  9.853653       26.37342 
1 1 1 11  -5  12 o 417.728 22.523  212.318   22.631  203.021   31.953  221.676   32.056  406.628 32.828  425.297 31.443  -18.66989      45.45662 
1 1 1 11  -5  13 o 739.205 35.391  669.860   62.975  669.860   62.975  0.0000    0.0000  739.205 35.391  ?       ?       0.000000       35.39058 
1 1 1 11  -5  14 o 577.513 28.609  407.378   39.764  404.923   57.503  409.627   55.047  571.947 41.935  575.969 39.833  -4.022217      57.83784 
1 1 1 11  -5  15 o 540.488 24.310  355.987   31.640  346.346   40.243  371.593   51.203  531.401 31.509  548.260 38.937  -16.85809      50.08910 
1 1 1 11  -5  16 o 539.958 40.097  361.613   51.897  0.0000    0.0000  361.613   51.897  ?       ?       539.958 40.097  0.000000       40.09734 
1 1 1 11  -5  17 o 971.742 41.631  1171.46   97.441  1079.57   168.499 1217.63   119.438 902.855 78.070  984.601 50.414  -81.74615      92.93267 
1 1 1 11  -5  18 o 411.542 26.191  207.565   25.887  206.079   44.518  208.324   31.820  403.660 46.532  410.688 32.354  -7.028381      56.67408 
1 1 1 11  -5  19 o 115.479 23.996  16.861    6.4714  16.861    6.4714  0.0000    0.0000  115.479 23.996  ?       ?       0.000000       23.99648 
1 1 1 11  -5  20 o 472.806 25.166  274.262   28.623  179.317   40.091  372.977   40.879  374.930 45.202  549.412 30.944  -174.4812      54.77900 
1 1 1 11  -5  21 o 290.266 19.024  103.084   13.258  74.697    18.303  134.423   19.231  243.680 31.875  330.344 24.283  -86.66386      40.07072 
1 1 1 11  -5  22 o 266.881 26.263  88.611    16.703  0.0000    0.0000  88.611    16.703  ?       ?       266.881 26.263  0.000000       26.26340 
1 1 1 11  -5  23 o 249.208 17.826  76.216    10.654  46.948    14.396  111.660   15.842  191.241 32.330  300.724 21.972  -109.4834      39.08979 
1 1 1 11  -5  24 o 193.889 17.314  46.329    8.0196  34.654    10.511  62.593    12.406  164.746 27.388  223.931 23.287  -59.18529      35.94999 
1 1 1 11  -5  25 o 60.386  21.201  4.0163    3.8257  4.0163    3.8257  0.0000    0.0000  60.386  21.201  ?       ?       0.000000       21.20059 
1 1 1 11  -5  26 o 264.326 19.658  86.787    12.455  67.138    16.317  114.217   19.279  227.767 30.434  299.938 26.909  -72.17136      40.62402 
1 1 1 11  -5  27 o 154.943 18.675  30.098    6.8451  23.749    8.5089  41.743    11.524  134.636 27.117  179.439 27.473  -44.80348      38.60178 
1 1 1 11  -5  28 o 149.085 32.286  30.094    11.283  0.0000    0.0000  30.094    11.283  ?       ?       149.085 32.286  0.000000       32.28551 
1 1 1 11  -5  29 o 80.235  23.005  8.3975    4.6866  11.494    5.5058  0.2520    8.9300  93.175  24.246  68.067  29.483  25.10860       38.17268 
1 1 1 11  -5  30 o 221.680 20.036  62.451    10.607  49.793    13.533  82.617    17.082  191.792 30.226  248.835 28.976  -57.04230      41.87161 
1 1 1 11  -5  31 o 40.298  16.158  1.0547    2.3924  1.0547    2.3924  0.0000    0.0000  40.298  16.158  ?       ?       0.000000       16.15845 
1 1 1 11  -5  32 o 260.042 21.674  87.512    13.484  59.354    17.018  135.008   22.102  202.261 36.178  314.871 29.415  -112.6096      46.62727 
1 1 1 11  -4  0  o 759.752 31.588  709.464   57.813  922.471   101.960 608.529   70.187  855.656 49.569  698.820 41.792  156.8360       64.83627 
1 1 1 11  -4  1  o 659.295 23.865  530.453   37.924  543.177   49.968  513.166   58.241  664.618 31.229  643.272 37.667  21.34564       48.92896 
1 1 1 11  -4  2  o 355.981 18.304  154.244   15.678  0.0000    0.0000  154.244   15.678  ?       ?       355.981 18.304  0.000000       18.30402 
1 1 1 11  -4  3  o 474.254 19.207  273.630   21.945  270.727   31.032  276.535   31.039  469.821 27.479  474.930 27.184  -5.108582      38.65296 
1 1 1 11  -4  4  o 538.908 21.099  353.650   27.398  365.653   33.104  327.555   48.813  547.001 25.135  512.930 39.727  34.07129       47.01093 
1 1 1 11  -4  5  o 931.606 53.509  1097.33   119.841 1097.33   119.841 0.0000    0.0000  931.606 53.509  ?       ?       0.000000       53.50857 
1 1 1 11  -4  6  o 568.620 28.520  395.880   39.027  406.065   56.334  386.481   54.118  571.630 41.095  557.854 40.458  13.77545       57.66794 
1 1 1 11  -4  7  o 311.324 15.488  117.662   11.604  117.808   14.642  117.416   19.028  310.990 19.602  309.472 25.700  1.518005       32.32196 
1 1 1 11  -4  8  o 350.609 15.078  149.075   12.733  148.762   17.997  149.389   18.016  349.419 21.437  350.160 21.414  -0.7410889     30.30060 
1 1 1 11  -4  9  o 831.638 57.643  869.872   115.018 0.0000    0.0000  869.872   115.018 ?       ?       831.638 57.643  0.000000       57.64298 
1 1 1 11  -4  10 o 75.852  18.447  7.2486    3.3450  6.6467    4.5865  7.9325    4.8891  74.268  23.117  80.220  23.643  -5.951477      33.06645 
1 1 1 11  -4  11 o 728.294 31.641  647.916   55.500  648.142   71.010  647.561   88.972  725.635 40.697  721.179 51.439  4.455933       65.59131 
1 1 1 11  -4  12 o 243.621 22.886  72.647    13.303  72.647    13.303  0.0000    0.0000  243.621 22.886  ?       ?       0.000000       22.88594 
1 1 1 11  -4  13 o 163.618 14.826  32.655    5.7931  34.950    8.1852  30.353    8.2001  168.548 20.539  156.608 22.319  11.93997       30.33135 
1 1 1 11  -4  14 o 616.349 27.724  463.590   41.149  444.647   52.490  493.791   66.277  601.261 36.330  631.151 43.767  -29.88977      56.88103 
1 1 1 11  -4  15 f 280.935 25.313  96.815    16.985  0.0000    0.0000  96.815    16.985  ?       ?       280.935 25.313  0.000000       25.31321 
1 1 1 11  -4  16 o 614.687 31.072  463.402   45.961  457.335   64.882  469.512   65.115  605.586 44.693  613.832 44.236  -8.246033      62.88300 
1 1 1 11  -4  17 o 383.947 21.350  179.725   19.713  174.197   27.690  185.405   28.069  375.973 30.775  388.099 30.195  -12.12567      43.11459 
1 1 1 11  -4  18 o 444.457 35.000  244.774   37.253  244.774   37.253  0.0000    0.0000  444.457 35.000  ?       ?       0.000000       34.99950 
1 1 1 11  -4  19 o 75.520  22.236  7.0602    4.3265  -0.1320   5.0090  28.188    8.5851  52.363  22.372  150.076 24.542  -97.71375      33.20887 
1 1 1 11  -4  20 o 398.200 22.125  194.066   21.186  134.640   29.572  256.731   30.367  326.706 38.213  456.498 27.684  -129.7918      47.18753 
1 1 1 11  -4  21 o 323.167 28.595  129.773   22.080  0.0000    0.0000  129.773   22.080  ?       ?       323.167 28.595  0.000000       28.59466 
1 1 1 11  -4  22 o 207.659 16.302  52.816    8.1075  24.973    10.926  86.930    12.094  138.729 33.088  266.162 18.945  -127.4329      38.12792 
1 1 1 11  -4  23 f 402.143 22.860  199.725   22.103  140.273   30.472  265.738   32.109  329.499 39.065  460.996 28.997  -131.4970      48.65039 
1 1 1 11  -4  24 o 92.618  20.142  10.943    4.3752  6.8246    5.1525  21.588    8.2841  75.345  24.620  129.232 27.403  -53.88766      36.83846 
1 1 1 11  -4  25 o 145.921 21.391  26.867    7.3120  25.842    8.0024  32.048    17.995  142.239 24.167  152.385 45.472  -10.14619      51.49495 
1 1 1 11  -4  26 o 393.654 23.203  194.114   21.954  125.870   29.599  277.576   32.733  304.846 41.277  466.155 29.233  -161.3087      50.57964 
1 1 1 11  -4  27 o 77.148  28.787  6.1780    7.1941  0.0000    0.0000  6.1780    7.1941  ?       ?       77.148  28.787  0.000000       28.78661 
1 1 1 11  -4  28 o 207.577 18.441  53.954    9.1453  37.149    11.624  81.257    14.816  166.954 29.939  251.745 24.695  -84.79066      38.80921 
1 1 1 11  -4  29 o 69.666  21.328  6.1891    3.9232  7.9189    4.6479  1.9029    7.3162  78.045  23.065  65.666  27.494  12.37955       35.88738 
1 1 1 11  -4  30 o 107.289 27.276  15.651    7.0793  15.651    7.0793  0.0000    0.0000  107.289 27.276  ?       ?       0.000000       27.27566 
1 1 1 11  -4  31 o 170.084 19.661  37.144    7.9247  19.998    9.7236  71.061    13.676  118.207 32.880  232.204 24.778  -113.9968      41.17046 
1 1 1 11  -3  0  o 368.171 15.349  164.618   13.613  159.282   24.627  166.965   16.335  359.463 28.614  370.319 18.328  -10.85596      33.98064 
1 1 1 11  -3  1  o 153.230 14.841  28.722    5.4216  0.0000    0.0000  28.722    5.4216  ?       ?       153.230 14.841  0.000000       14.84105 
1 1 1 11  -3  2  o 310.973 14.913  117.483   11.164  111.448   17.190  121.885   14.681  301.351 23.821  316.083 19.331  -14.73273      30.67780 
1 1 1 11  -3  3  o 486.465 19.598  288.120   22.969  306.195   32.558  270.211   32.410  499.604 27.095  468.754 28.777  30.84973       39.52529 
1 1 1 11  -3  4  o 328.379 15.304  130.979   12.099  132.712   13.348  122.998   28.648  330.341 16.792  312.946 38.744  17.39594       42.22672 
1 1 1 11  -3  5  o 89.786  17.956  10.127    3.7562  10.127    3.7562  0.0000    0.0000  89.786  17.956  ?       ?       0.000000       17.95615 
1 1 1 11  -3  6  o 411.319 19.030  205.782   18.846  211.793   30.644  202.125   23.901  414.789 30.821  406.636 24.459  8.152710       39.34724 
1 1 1 11  -3  7  f 601.502 23.814  440.864   34.514  466.005   48.846  415.797   48.774  615.837 32.974  580.986 34.934  34.85028       48.03814 
1 1 1 11  -3  8  o 241.068 22.590  71.208    12.994  0.0000    0.0000  71.208    12.994  ?       ?       241.068 22.590  0.000000       22.58989 
1 1 1 11  -3  9  o 238.478 14.638  69.077    8.3870  65.709    12.673  71.702    11.188  231.495 22.978  242.449 19.272  -10.95447      29.98988 
1 1 1 11  -3  10 o 943.106 46.245  1100.42   104.973 1116.34   148.440 1084.48   148.468 938.309 65.948  924.051 67.006  14.25775       94.01566 
1 1 1 11  -3  11 o 402.147 23.581  196.983   22.794  196.983   22.794  0.0000    0.0000  402.147 23.581  ?       ?       0.000000       23.58135 
1 1 1 11  -3  12 o 446.414 23.630  242.597   25.377  237.818   35.800  247.424   35.977  440.017 33.963  448.984 33.431  -8.967316      47.65594 
1 1 1 11  -3  13 o 1389.02 69.016  2454.57   230.713 2429.79   326.242 2479.37   326.314 1343.16 101.356 1358.42 100.205 -15.25427      142.5273 
1 1 1 11  -3  14 o 897.091 64.422  1023.83   138.595 0.0000    0.0000  1023.83   138.595 ?       ?       897.091 64.422  0.000000       64.42171 
1 1 1 11  -3  15 o 240.738 18.972  70.719    10.937  68.627    18.791  71.792    13.450  234.290 34.231  241.911 23.319  -7.621384      41.41919 
1 1 1 11  -3  16 o 393.016 21.467  188.231   20.291  171.068   28.525  205.814   28.871  372.411 32.037  409.374 29.408  -36.96326      43.48796 
1 1 1 11  -3  17 o 1079.74 53.767  1473.84   139.717 1443.54   197.506 1504.20   197.673 1041.75 79.122  1065.64 77.361  -23.89404      110.6578 
1 1 1 11  -3  18 o 56.454  21.166  2.8805    3.8987  2.8805    3.8987  0.0000    0.0000  56.454  21.166  ?       ?       0.000000       21.16555 
1 1 1 11  -3  19 o 295.330 18.107  106.355   12.848  99.925    17.914  113.167   18.438  284.602 26.371  303.237 25.419  -18.63589      36.62772 
1 1 1 11  -3  20 o 321.659 22.391  126.946   17.280  90.915    20.716  209.334   31.326  269.325 32.518  410.442 31.863  -141.1164      45.52697 
1 1 1 11  -3  21 o 152.056 23.343  28.963    8.2959  0.0000    0.0000  28.963    8.2959  ?       ?       152.056 23.343  0.000000       23.34311 
1 1 1 11  -3  22 f 189.547 16.125  44.059    7.3088  30.118    9.8980  60.773    10.838  153.797 27.675  221.908 20.461  -68.11061      34.41733 
1 1 1 11  -3  23 o 142.822 16.451  25.209    5.5688  18.810    7.1872  34.823    8.8091  121.121 25.392  166.755 22.451  -45.63429      33.89381 
1 1 1 11  -3  24 o 56.316  21.065  2.9887    3.8568  2.9887    3.8568  0.0000    0.0000  56.316  21.065  ?       ?       0.000000       21.06450 
1 1 1 11  -3  25 o 583.117 31.222  434.730   43.793  304.985   60.736  575.230   63.204  461.245 55.667  659.604 39.876  -198.3591      68.47587 
1 1 1 11  -3  26 o 165.550 27.819  35.588    10.725  0.0000    0.0000  35.588    10.725  ?       ?       165.550 27.819  0.000000       27.81873 
1 1 1 11  -3  27 o 288.033 19.776  103.669   13.668  74.329    17.958  144.076   21.074  237.022 32.215  335.649 26.214  -98.62688      41.53288 
1 1 1 11  -3  28 o 276.271 19.963  95.987    13.225  69.736    17.221  133.723   20.648  228.045 32.173  321.322 26.862  -93.27629      41.91230 
1 1 1 11  -3  29 o 306.923 24.656  121.851   18.116  99.091    21.883  171.420   32.295  268.222 34.599  347.826 39.137  -79.60342      52.23792 
1 1 1 11  -3  30 o ?       ?       -7.3962   1.2022  -7.3697   1.2268  -8.0365   6.0406  ?       ?       42.357  20.341  0.000000       20.34055 
1 1 1 11  -3  31 o 213.712 21.574  59.150    10.979  54.311    13.633  68.076    18.518  199.333 29.195  216.676 36.710  -17.34314      46.90384 
1 1 1 11  -2  0  o 304.185 18.961  112.906   13.855  0.0000    0.0000  112.906   13.855  ?       ?       304.185 18.961  0.000000       18.96084 
1 1 1 11  -2  1  o 385.322 14.303  180.192   13.283  183.569   17.400  175.474   20.564  388.204 18.619  378.717 22.594  9.486908       29.27750 
1 1 1 11  -2  2  o 117.884 12.294  17.005    3.4476  15.812    4.4503  18.796    5.4522  112.926 16.837  122.950 18.978  -10.02402      25.37063 
1 1 1 11  -2  3  o 180.366 10.413  39.481    4.5149  38.065    5.3223  43.116    8.5266  176.872 12.545  187.391 19.115  -10.51901      22.86387 
1 1 1 11  -2  4  o 243.932 16.554  72.512    9.6913  72.512    9.6913  0.0000    0.0000  243.932 16.554  ?       ?       0.000000       16.55449 
1 1 1 11  -2  5  f 792.539 34.458  774.814   65.774  770.695   105.078 777.468   84.341  776.662 56.425  788.307 44.497  -11.64465      71.85931 
1 1 1 11  -2  6  o 232.685 12.678  65.712    7.0949  70.079    8.8842  58.023    11.788  240.014 15.413  217.202 22.821  22.81273       27.53860 
1 1 1 11  -2  7  o 760.528 36.325  712.710   66.503  0.0000    0.0000  712.710   66.503  ?       ?       760.528 36.325  0.000000       36.32468 
1 1 1 11  -2  8  o 1164.26 50.578  1692.13   141.824 1785.89   225.826 1631.07   182.249 1167.07 80.644  1128.92 67.172  38.14844       104.9550 
1 1 1 11  -2  9  o 489.411 21.443  291.208   25.275  309.800   32.181  261.273   40.834  503.884 26.547  460.200 37.066  43.68372       45.59241 
1 1 1 11  -2  10 o 901.625 63.946  1028.06   138.291 1028.06   138.291 0.0000    0.0000  901.625 63.946  ?       ?       0.000000       63.94608 
1 1 1 11  -2  11 o 81.541  15.271  8.3061    2.8958  5.0283    4.5933  10.468    3.7305  67.574  23.259  91.460  17.533  -23.88586      29.12708 
1 1 1 11  -2  12 o 233.029 13.537  65.894    7.5828  63.285    9.3624  70.869    12.928  227.986 17.135  240.634 22.514  -12.64867      28.29336 
1 1 1 11  -2  13 o 470.979 35.328  272.937   39.877  0.0000    0.0000  272.937   39.877  ?       ?       470.979 35.328  0.000000       35.32805 
1 1 1 11  -2  14 o 1081.84 62.308  1484.00   162.050 1347.45   280.364 1552.50   198.581 967.597 122.779 1094.37 75.626  -126.7731      144.2014 
1 1 1 11  -2  15 o 569.269 29.007  396.629   39.734  391.672   56.138  401.606   56.247  561.614 41.701  568.903 41.233  -7.288513      58.64427 
1 1 1 11  -2  16 o 854.143 42.263  905.840   86.880  886.366   122.772 925.373   122.961 832.116 61.549  851.338 60.214  -19.22198      86.10438 
1 1 1 11  -2  17 o 252.438 23.409  78.248    14.104  78.248    14.104  0.0000    0.0000  252.438 23.409  ?       ?       0.000000       23.40915 
1 1 1 11  -2  18 o 624.679 31.667  480.706   47.602  500.160   67.219  461.134   67.421  631.201 44.394  604.820 46.530  26.38129       64.31103 
1 1 1 11  -2  19 o 148.066 14.939  26.853    5.2672  23.753    7.1206  30.599    7.8274  137.901 22.137  157.110 21.175  -19.20886      30.63351 
1 1 1 11  -2  20 o 64.703  24.715  3.5637    5.3741  0.0000    0.0000  3.5637    5.3741  ?       ?       64.703  24.715  0.000000       24.71471 
1 1 1 11  -2  21 o 254.437 16.974  79.166    10.367  72.265    14.142  87.184    15.243  241.297 24.620  265.412 24.049  -24.11523      34.41662 
1 1 1 11  -2  22 o 217.354 16.463  57.902    8.5747  41.177    11.541  78.513    12.811  180.421 27.351  252.148 21.243  -71.72673      34.63197 
1 1 1 11  -2  23 o 150.285 22.985  28.475    8.0750  28.475    8.0750  0.0000    0.0000  150.285 22.985  ?       ?       0.000000       22.98523 
1 1 1 11  -2  24 o 348.226 21.333  150.376   17.848  118.832   24.280  187.463   26.327  303.344 33.723  385.055 28.523  -81.71127      44.16768 
1 1 1 11  -2  25 o 225.182 18.349  62.852    9.8887  41.471    12.723  95.474    15.716  178.196 30.681  275.566 23.858  -97.36984      38.86500 
1 1 1 11  -2  26 o 38.452  18.774  -10.3149  5.7196  0.0000    0.0000  -10.3149  5.7196  ?       ?       38.452  18.774  0.000000       18.77360 
1 1 1 11  -2  27 o 360.472 22.961  164.318   19.878  122.648   26.496  217.962   30.064  300.265 37.357  408.265 30.727  -108.0005      48.37013 
1 1 1 11  -2  28 o 184.794 18.709  43.033    8.2320  35.991    10.241  55.891    13.839  165.365 26.550  205.507 28.672  -40.14287      39.07697 
1 1 1 11  -2  29 o 105.620 26.784  15.086    6.8386  15.086    6.8386  0.0000    0.0000  105.620 26.784  ?       ?       0.000000       26.78434 
1 1 1 11  -2  30 o 38.314  16.540  -0.1496   2.7920  -1.0126   3.1465  3.0456    6.0543  38.091  16.960  63.508  25.621  -25.41682      30.72582 
1 1 1 11  -2  31 o 134.840 33.648  26.311    10.918  0.0000    0.0000  26.311    10.918  ?       ?       134.840 33.648  0.000000       33.64754 
1 1 1 11  -1  0  o 701.108 28.034  603.778   47.356  629.980   66.943  577.532   67.000  710.407 39.183  679.008 41.063  31.39893       56.75848 
1 1 1 11  -1  1  o 552.900 21.397  372.992   28.507  401.059   40.287  344.846   40.344  570.717 29.338  528.190 31.785  42.52686       43.25468 
1 1 1 11  -1  2  o 361.227 13.941  158.356   12.135  174.419   18.760  146.799   15.913  377.966 20.637  346.955 19.071  31.01065       28.09949 
1 1 1 11  -1  3  o 455.336 33.956  257.182   37.059  257.182   37.059  0.0000    0.0000  455.336 33.956  ?       ?       0.000000       33.95601 
1 1 1 11  -1  4  o 423.912 17.198  218.455   17.564  227.254   24.800  209.601   24.879  430.981 23.929  413.587 25.034  17.39404       34.63056 
1 1 1 11  -1  5  o 723.194 28.493  640.984   49.651  666.299   70.210  615.658   70.225  732.137 39.872  702.800 41.574  29.33728       57.60367 
1 1 1 11  -1  6  o 133.679 16.016  21.963    5.0661  0.0000    0.0000  21.963    5.0661  ?       ?       133.679 16.016  0.000000       16.01594 
1 1 1 11  -1  7  o 482.153 19.767  282.613   22.961  302.943   41.244  273.482   27.640  495.677 34.684  473.438 24.263  22.23944       42.32858 
1 1 1 11  -1  8  o 481.924 22.233  282.669   25.798  316.821   41.761  261.595   32.806  507.499 34.286  462.098 29.561  45.40103       45.26995 
1 1 1 11  -1  9  o 377.849 19.543  173.540   17.767  173.007   20.293  175.293   36.770  376.857 22.406  375.356 41.255  1.500854       46.94662 
1 1 1 11  -1  10 o 865.136 61.569  943.459   127.755 943.459   127.755 0.0000    0.0000  865.136 61.569  ?       ?       0.000000       61.56877 
1 1 1 11  -1  11 o 556.451 28.093  377.707   37.619  373.844   53.172  381.579   53.229  550.577 40.281  556.385 39.892  -5.807556      56.69168 
1 1 1 11  -1  12 o 395.718 18.458  190.115   17.586  185.731   22.169  197.556   28.881  390.401 23.632  401.553 30.008  -11.15210      38.19608 
1 1 1 11  -1  13 o 210.999 22.113  54.626    11.097  0.0000    0.0000  54.626    11.097  ?       ?       210.999 22.113  0.000000       22.11256 
1 1 1 11  -1  14 o 156.511 14.317  29.892    5.3498  24.601    7.3383  35.895    7.8159  140.610 22.365  170.971 19.271  -30.36035      29.52247 
1 1 1 11  -1  15 o 139.896 14.695  23.954    4.8890  21.121    6.5514  27.515    7.3444  130.152 21.607  149.086 20.985  -18.93373      30.12045 
1 1 1 11  -1  16 o 377.292 29.729  175.170   26.860  175.170   26.860  0.0000    0.0000  377.292 29.729  ?       ?       0.000000       29.72872 
1 1 1 11  -1  17 o 972.750 48.414  1189.65   113.339 1149.85   160.185 1229.55   160.387 934.692 71.530  969.456 68.978  -34.76373      99.36996 
1 1 1 11  -1  18 o 287.167 17.651  100.503   12.178  85.995    16.959  115.950   17.499  263.773 27.012  307.401 23.764  -43.62885      35.97721 
1 1 1 11  -1  19 o 553.612 41.463  385.892   55.015  0.0000    0.0000  385.892   55.015  ?       ?       553.612 41.463  0.000000       41.46276 
1 1 1 11  -1  20 o 183.610 14.974  41.206    6.5802  35.475    8.8326  48.354    9.8643  168.933 22.193  197.915 20.963  -28.98289      30.52837 
1 1 1 11  -1  21 o 126.640 16.346  19.841    4.8811  24.046    6.5787  14.692    7.2803  138.829 20.222  107.019 27.897  31.80964       34.45549 
1 1 1 11  -1  22 o 219.405 22.005  59.746    11.499  59.746    11.499  0.0000    0.0000  219.405 22.005  ?       ?       0.000000       22.00470 
1 1 1 11  -1  23 o 104.232 17.542  13.649    4.2576  9.3204    5.3895  20.834    6.9439  85.655  24.705  127.911 23.346  -42.25565      33.99047 
1 1 1 11  -1  24 o 197.856 17.639  48.437    8.3373  37.199    10.589  66.770    13.524  170.417 26.606  230.095 24.734  -59.67815      36.32646 
1 1 1 11  -1  25 o 108.670 32.515  15.519    9.1915  0.0000    0.0000  15.519    9.1915  ?       ?       108.670 32.515  0.000000       32.51462 
1 1 1 11  -1  26 o 126.964 18.524  20.346    5.5108  14.650    6.6822  32.458    9.7438  105.436 26.332  158.031 26.475  -52.59470      37.33995 
1 1 1 11  -1  27 o 225.312 18.125  63.447    9.7760  43.218    12.314  97.934    16.078  180.665 29.229  276.716 24.314  -96.05128      38.01980 
1 1 1 11  -1  28 o 240.481 28.919  76.739    16.454  76.739    16.454  0.0000    0.0000  240.481 28.919  ?       ?       0.000000       28.91946 
1 1 1 11  -1  29 o 68.476  21.179  5.9959    3.8566  4.8993    4.3884  9.7158    8.0826  64.692  22.707  87.673  30.813  -22.98092      38.27582 
1 1 1 11  -1  30 o 201.296 39.242  60.150    18.385  0.0000    0.0000  60.150    18.385  ?       ?       201.296 39.242  0.000000       39.24192 
1 1 1 11  0   0  o 28.171  12.835  -1.2469   1.9246  -0.4016   2.5684  -2.3293   2.9065  36.403  15.790  33.470  15.442  2.932873       22.08574 
1 1 1 11  0   1  o 599.036 26.289  440.130   37.927  431.169   48.463  454.292   60.923  589.687 34.188  601.216 42.242  -11.52942      54.34361 
1 1 1 11  0   2  o 186.419 11.937  42.241    5.3443  42.241    5.3443  0.0000    0.0000  186.419 11.937  ?       ?       0.000000       11.93748 
1 1 1 11  0   3  o 204.783 10.489  50.862    5.1685  49.578    6.0780  54.214    9.8222  201.970 12.527  210.258 19.575  -8.288055      23.23966 
1 1 1 11  0   4  o 467.575 18.882  266.036   21.271  268.654   30.038  263.403   30.125  468.018 26.695  463.309 27.050  4.708984       38.00438 
1 1 1 11  0   5  o 694.774 38.702  598.853   64.660  0.0000    0.0000  598.853   64.660  ?       ?       694.774 38.702  0.000000       38.70205 
1 1 1 11  0   6  o 119.632 10.811  17.447    3.0887  15.968    5.0478  18.332    3.9052  113.167 19.159  122.338 13.443  -9.170868      23.40466 
1 1 1 11  0   7  o 342.084 14.493  141.910   11.942  140.161   14.228  146.078   21.968  339.621 17.410  345.247 26.560  -5.625977      31.75805 
1 1 1 11  0   8  o 275.810 13.892  92.272    9.2206  95.252    11.505  86.922    15.417  279.897 17.108  266.325 24.244  13.57138       29.67189 
1 1 1 11  0   9  o 630.968 45.118  493.645   68.275  493.645   68.275  0.0000    0.0000  630.968 45.118  ?       ?       0.000000       45.11822 
1 1 1 11  0   10 o 632.301 27.858  487.418   42.421  467.979   54.181  518.207   68.191  617.350 36.516  647.367 43.891  -30.01715      57.09468 
1 1 1 11  0   11 o 337.904 16.287  138.523   13.248  142.369   21.738  136.250   16.709  341.171 26.602  334.584 20.788  6.586945       33.76118 
1 1 1 11  0   12 o 977.361 70.289  1220.72   164.744 0.0000    0.0000  1220.72   164.744 ?       ?       977.361 70.289  0.000000       70.28867 
1 1 1 11  0   13 o 792.542 39.356  774.137   75.068  737.674   106.114 810.667   106.211 764.523 57.922  803.268 55.102  -38.74573      79.94511 
1 1 1 11  0   14 o 964.135 47.869  1158.93   111.074 1113.88   157.036 1204.04   157.127 928.084 70.616  967.661 67.685  -39.57782      97.81606 
1 1 1 11  0   15 o 344.124 27.777  145.456   22.881  145.456   22.881  0.0000    0.0000  344.124 27.777  ?       ?       0.000000       27.77726 
1 1 1 11  0   16 f 212.350 15.151  54.905    7.7163  56.172    10.828  53.597    10.999  213.925 21.247  208.760 22.161  5.165298       30.70070 
1 1 1 11  0   17 o 498.189 25.711  303.866   30.819  291.903   43.457  315.971   43.714  484.457 37.446  504.645 36.119  -20.18863      52.02686 
1 1 1 11  0   18 o 1205.31 96.653  2089.59   278.895 0.0000    0.0000  2089.59   278.895 ?       ?       1205.31 96.653  0.000000       96.65293 
1 1 1 11  0   19 f 555.957 28.807  381.496   38.533  374.055   54.279  389.056   54.712  544.055 41.641  555.223 41.108  -11.16791      58.51328 
1 1 1 11  0   20 o 324.342 19.113  128.771   14.900  137.558   20.779  119.471   21.376  333.337 26.026  309.587 28.936  23.74948       38.91814 
1 1 1 11  0   21 o 171.771 21.121  36.686    8.5745  36.686    8.5745  0.0000    0.0000  171.771 21.121  ?       ?       0.000000       21.12074 
1 1 1 11  0   22 o 203.684 15.620  50.876    7.6223  47.038    10.148  55.844    11.545  194.281 22.025  211.617 22.966  -17.33510      31.81989 
1 1 1 11  0   23 o 285.941 18.013  100.693   12.372  87.871    16.498  117.168   18.701  264.088 26.222  305.569 25.584  -41.48181      36.63503 
1 1 1 11  0   24 o 153.428 28.006  30.544    9.9915  0.0000    0.0000  30.544    9.9915  ?       ?       153.428 28.006  0.000000       28.00577 
1 1 1 11  0   25 o 187.739 16.363  43.642    7.3424  36.577    9.1822  56.169    12.227  169.623 23.016  210.126 24.566  -40.50368      33.66310 
1 1 1 11  0   26 o 214.921 17.402  57.474    8.9522  44.641    11.332  78.783    14.602  185.790 25.972  248.356 24.679  -62.56593      35.82762 
1 1 1 11  0   27 o 215.439 26.677  60.558    13.579  60.558    13.579  0.0000    0.0000  215.439 26.677  ?       ?       0.000000       26.67717 
1 1 1 11  0   28 f 65.308  20.893  5.3386    3.7226  6.0639    4.2380  2.8889    7.7887  69.400  22.301  69.301  28.637  0.9957886E-01  36.29596 
1 1 1 11  0   29 o 155.407 18.326  30.744    6.7437  24.916    7.8365  47.376    13.240  136.897 24.616  185.885 30.563  -48.98833      39.24342 
1 1 1 11  0   30 o 205.412 35.547  60.799    16.990  0.0000    0.0000  60.799    16.990  ?       ?       205.412 35.547  0.000000       35.54712 
1 1 1 11  1   0  o 707.089 25.325  612.286   43.163  613.931   66.189  611.068   56.934  701.072 39.263  702.554 33.665  -1.482544      51.71914 
1 1 1 11  1   1  o 363.812 18.050  161.220   15.805  161.220   15.805  0.0000    0.0000  363.812 18.050  ?       ?       0.000000       18.05036 
1 1 1 11  1   2  o 591.023 23.243  426.791   33.100  430.323   46.743  423.239   46.879  589.913 32.951  584.859 33.338  5.053955       46.87482 
1 1 1 11  1   3  o 405.469 16.474  199.793   16.093  204.721   22.730  194.839   22.787  409.138 23.105  398.959 23.766  10.17984       33.14608 
1 1 1 11  1   4  o 381.296 20.843  177.336   19.114  0.0000    0.0000  177.336   19.114  ?       ?       381.296 20.843  0.000000       20.84340 
1 1 1 11  1   5  o 459.864 18.088  256.985   20.043  252.086   28.267  261.938   28.423  453.867 25.905  462.765 25.540  -8.897614      36.37773 
1 1 1 11  1   6  o 311.323 12.967  117.479   9.7244  122.197   13.736  112.738   13.769  316.929 18.027  304.263 18.836  12.66553       26.07255 
1 1 1 11  1   7  o 703.445 30.321  605.398   51.373  605.345   82.134  605.431   65.843  695.927 49.202  700.391 39.095  -4.463440      62.84304 
1 1 1 11  1   8  o 185.758 19.691  42.301    8.6962  42.301    8.6962  0.0000    0.0000  185.758 19.691  ?       ?       0.000000       19.69062 
1 1 1 11  1   9  o 1115.49 48.192  1541.72   129.477 1550.84   166.313 1527.68   206.296 1109.25 62.355  1087.07 79.147  22.18115       100.7592 
1 1 1 11  1   10 o 466.729 20.455  264.588   22.993  256.618   37.181  269.523   29.259  457.156 33.930  470.207 25.874  -13.05075      42.66959 
1 1 1 11  1   11 o 640.950 36.322  504.397   55.974  0.0000    0.0000  504.397   55.974  ?       ?       640.950 36.322  0.000000       36.32158 
1 1 1 11  1   12 o 139.938 13.451  23.905    4.4884  24.773    6.2715  22.993    6.4264  141.749 18.789  136.251 20.143  5.497437       27.54535 
1 1 1 11  1   13 o 199.065 14.253  48.202    6.8045  44.877    9.5098  51.689    9.7403  191.156 20.949  205.470 19.884  -14.31371      28.88311 
1 1 1 11  1   14 o 181.199 19.851  40.320    8.5421  40.320    8.5421  0.0000    0.0000  181.199 19.851  ?       ?       0.000000       19.85125 
1 1 1 11  1   15 o 340.536 19.102  141.193   15.642  143.113   22.062  139.253   22.180  341.410 26.985  336.629 27.532  4.780487       38.55194 
1 1 1 11  1   16 o 638.057 32.256  501.189   49.526  505.630   69.996  496.737   70.085  634.587 46.000  628.690 46.505  5.897095       65.41190 
1 1 1 11  1   17 o 350.782 27.992  151.632   23.509  0.0000    0.0000  151.632   23.509  ?       ?       350.782 27.992  0.000000       27.99165 
1 1 1 11  1   18 o 704.726 35.321  617.270   59.902  605.900   84.614  628.693   84.815  687.329 51.363  700.905 50.460  -13.57574      72.00256 
1 1 1 11  1   19 o 535.975 27.890  354.789   35.965  360.773   50.663  348.709   51.065  534.478 39.543  524.786 40.621  9.691711       56.68953 
1 1 1 11  1   20 o 308.929 20.951  117.334   15.534  119.263   18.994  113.438   26.992  310.101 25.599  297.479 38.485  12.62222       46.22088 
1 1 1 11  1   21 o 202.890 23.105  51.306    11.116  55.158    14.523  45.857    17.273  208.431 29.701  186.324 39.619  22.10727       49.51618 
1 1 1 11  1   22 o 219.690 33.288  62.358    17.103  0.0000    0.0000  62.358    17.103  ?       ?       219.690 33.288  0.000000       33.28832 
1 1 1 11  1   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  1   24 o 164.135 31.290  35.501    11.946  0.0000    0.0000  35.501    11.946  ?       ?       164.135 31.290  0.000000       31.28963 
1 1 1 11  1   25 o 200.435 34.281  53.825    15.993  0.0000    0.0000  53.825    15.993  ?       ?       200.435 34.281  0.000000       34.28054 
1 1 1 11  1   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  1   27 o 330.690 47.193  163.577   36.609  0.0000    0.0000  163.577   36.609  ?       ?       330.690 47.193  0.000000       47.19270 
1 1 1 11  1   28 o 100.761 20.256  13.248    4.7563  12.494    5.6921  14.991    8.6582  96.608  24.402  104.250 31.638  -7.641762      39.95563 
1 1 1 11  1   29 o 289.954 36.359  120.436   24.894  0.0000    0.0000  120.436   24.894  ?       ?       289.954 36.359  0.000000       36.35892 
1 1 1 11  2   0  o 312.369 24.563  119.924   18.375  119.924   18.375  0.0000    0.0000  312.369 24.563  ?       ?       0.000000       24.56296 
1 1 1 11  2   1  o 179.038 8.7450  38.844    3.7685  37.324    5.6743  40.044    5.0407  175.008 13.535  181.530 11.562  -6.521759      17.80096 
1 1 1 11  2   2  o 102.937 9.6400  12.925    2.3678  14.375    2.7883  9.1757    4.4836  108.474 10.790  85.188  21.733  23.28568       24.26457 
1 1 1 11  2   3  f 494.534 24.703  299.114   29.400  292.241   40.587  306.702   42.644  485.690 34.846  497.284 35.759  -11.59399      49.92903 
1 1 1 11  2   4  o 397.065 23.031  192.579   21.983  0.0000    0.0000  192.579   21.983  ?       ?       397.065 23.031  0.000000       23.03068 
1 1 1 11  2   5  o 522.807 20.347  332.444   25.633  321.911   36.155  343.089   36.346  512.356 29.352  529.211 28.554  -16.85535      40.94928 
1 1 1 11  2   6  o 1007.24 38.135  1249.91   92.567  1146.87   162.187 1299.69   112.731 940.836 71.950  1022.61 45.778  -81.77216      85.27837 
1 1 1 11  2   7  o 892.318 63.699  1012.01   136.323 1012.01   136.323 0.0000    0.0000  892.318 63.699  ?       ?       0.000000       63.69921 
1 1 1 11  2   8  o 635.522 27.320  492.407   41.819  511.772   53.422  461.762   67.204  646.080 34.373  609.864 45.982  36.21582       57.40994 
1 1 1 11  2   9  o 540.668 23.902  355.653   31.122  357.637   50.025  354.400   39.751  538.785 38.717  538.346 30.712  0.4395752      49.41885 
1 1 1 11  2   10 o 309.340 24.999  117.009   18.511  0.0000    0.0000  117.009   18.511  ?       ?       309.340 24.999  0.000000       24.99896 
1 1 1 11  2   11 o 558.355 24.606  379.595   33.088  374.318   42.149  388.070   53.414  552.885 31.710  560.749 39.712  -7.864075      50.81918 
1 1 1 11  2   12 o 625.289 31.362  478.797   47.193  476.844   66.648  480.760   66.835  619.427 44.871  622.003 44.807  -2.576050      63.41256 
1 1 1 11  2   13 o 536.506 39.137  356.413   50.343  356.413   50.343  0.0000    0.0000  536.506 39.137  ?       ?       0.000000       39.13670 
1 1 1 11  2   14 o 718.226 41.546  640.464   71.733  644.954   87.624  631.342   124.902 715.745 51.044  691.243 76.102  24.50214       91.63517 
1 1 1 11  2   15 o 191.718 13.938  44.740    6.4071  41.619    8.9655  47.997    9.1596  183.943 20.539  197.873 19.424  -13.93021      28.26890 
1 1 1 11  2   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  2   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  2   18 o 315.657 37.199  125.832   27.805  125.832   27.805  0.0000    0.0000  315.657 37.199  ?       ?       0.000000       37.19923 
1 1 1 11  2   19 o 141.748 13.524  24.602    4.5722  27.289    6.2692  21.550    6.6826  148.628 17.827  130.998 21.903  17.63026       28.24063 
1 1 1 11  2   20 o 150.224 19.143  28.018    6.7852  28.018    6.7852  0.0000    0.0000  150.224 19.143  ?       ?       0.000000       19.14300 
1 1 1 11  2   21 o 82.551  15.709  8.5803    3.0165  6.0526    3.7777  13.027    5.0106  69.743  20.840  101.119 21.203  -31.37666      29.72996 
1 1 1 11  2   22 o 161.636 24.839  33.199    9.3833  0.0000    0.0000  33.199    9.3833  ?       ?       161.636 24.839  0.000000       24.83941 
1 1 1 11  2   23 o 197.782 15.634  48.195    7.4045  49.590    9.5808  46.126    11.668  199.325 20.188  190.087 26.115  9.238281       33.00840 
1 1 1 11  2   24 o 219.380 16.484  59.502    8.6667  59.715    11.111  59.171    13.851  218.045 21.381  214.449 27.376  3.595581       34.73587 
1 1 1 11  2   25 o 164.911 16.060  33.812    6.3132  36.469    7.5722  27.752    11.433  170.474 18.705  142.627 33.736  27.84740       38.57498 
1 1 1 11  2   26 o 141.793 17.379  25.309    5.8249  25.038    5.9184  33.675    32.884  140.883 17.797  149.132 59.870  -8.248627      62.45886 
1 1 1 11  2   27 o 128.041 13.702  20.418    4.1697  19.066    4.8418  24.299    8.2037  122.745 16.777  134.980 26.119  -12.23546      31.04297 
1 1 1 11  2   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  2   29 o 103.728 29.071  15.007    7.5707  0.0000    0.0000  15.007    7.5707  ?       ?       103.728 29.071  0.000000       29.07114 
1 1 1 11  3   0  o 365.735 18.580  162.951   16.352  172.228   18.703  132.854   33.688  375.621 20.704  323.023 44.369  52.59781       48.96155 
1 1 1 11  3   1  o 229.086 11.946  63.688    6.5839  61.015    10.538  65.400    8.4322  223.165 19.763  231.783 15.152  -8.618896      24.90326 
1 1 1 11  3   2  o 368.083 15.237  164.486   13.511  163.667   16.082  166.453   24.908  366.712 18.222  367.744 28.272  -1.031433      33.63533 
1 1 1 11  3   3  o 75.809  20.571  7.2139    3.8600  0.0000    0.0000  7.2139    3.8600  ?       ?       75.809  20.571  0.000000       20.57092 
1 1 1 11  3   4  f 591.401 23.210  426.218   33.075  424.963   46.650  427.487   46.901  587.708 33.011  589.429 33.091  -1.720703      46.74128 
1 1 1 11  3   5  o 558.289 24.253  379.918   32.611  399.100   41.570  349.225   52.586  570.713 30.279  530.286 41.403  40.42688       51.29351 
1 1 1 11  3   6  o 370.614 21.666  167.310   19.301  167.310   19.301  0.0000    0.0000  370.614 21.666  ?       ?       0.000000       21.66576 
1 1 1 11  3   7  o 645.023 27.930  507.532   43.390  503.125   55.410  514.519   69.768  640.007 36.006  644.093 45.153  -4.086060      57.75143 
1 1 1 11  3   8  o 314.144 13.070  119.547   9.8909  114.195   13.817  125.171   14.165  306.436 18.767  320.926 18.359  -14.48990      26.25336 
1 1 1 11  3   9  o 401.782 30.334  197.812   29.206  0.0000    0.0000  197.812   29.206  ?       ?       401.782 30.334  0.000000       30.33375 
1 1 1 11  3   10 o 682.447 33.351  570.327   54.782  546.565   77.301  594.302   77.648  662.739 48.652  691.990 46.753  -29.25055      67.47468 
1 1 1 11  3   11 o 1194.14 58.700  1795.61   168.711 1818.35   238.441 1772.82   238.745 1176.07 84.543  1159.69 85.882  16.37305       120.5125 
1 1 1 11  3   12 o 797.572 38.849  784.834   74.580  763.650   105.319 806.141   105.624 777.445 56.498  799.774 55.039  -22.32904      78.87534 
1 1 1 11  3   13 o 412.562 46.128  214.088   45.160  214.088   45.160  0.0000    0.0000  412.562 46.128  ?       ?       0.000000       46.12839 
1 1 1 11  3   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  3   15 o 564.275 41.124  397.390   55.639  399.890   77.636  394.751   79.779  556.872 58.625  551.894 60.887  4.977600       84.52274 
1 1 1 11  3   16 o 455.110 34.006  256.932   37.093  0.0000    0.0000  256.932   37.093  ?       ?       455.110 34.006  0.000000       34.00573 
1 1 1 11  3   17 o 50.377  15.671  3.0590    2.1081  3.0720    2.7791  3.0414    3.2352  52.667  18.093  54.296  19.453  -1.628765      26.56667 
1 1 1 11  3   18 o 90.144  13.873  10.087    2.9226  10.667    4.0203  9.4363    4.2562  91.930  18.750  86.210  20.709  5.719780       27.93656 
1 1 1 11  3   19 f 306.987 24.925  116.797   18.314  116.797   18.314  0.0000    0.0000  306.987 24.925  ?       ?       0.000000       24.92470 
1 1 1 11  3   20 o 212.945 14.683  55.452    7.5023  57.629    10.171  52.853    11.111  216.012 19.721  206.021 22.715  9.990906       30.08110 
1 1 1 11  3   21 o 348.979 19.873  150.192   16.674  155.168   22.740  144.406   24.523  351.636 26.993  337.426 30.430  14.20972       40.67682 
1 1 1 11  3   22 o 482.176 37.965  304.829   43.838  0.0000    0.0000  304.829   43.838  ?       ?       482.176 37.965  0.000000       37.96488 
1 1 1 11  3   23 o 107.163 13.905  14.261    3.5128  14.512    4.3809  13.810    5.8787  107.278 17.519  103.081 24.062  4.196915       29.76438 
1 1 1 11  3   24 o 259.385 17.258  83.392    10.746  82.580    13.524  84.783    17.697  256.004 22.098  255.540 29.209  0.4641266      36.62629 
1 1 1 11  3   25 o 261.150 35.067  92.405    21.551  92.405    21.551  0.0000    0.0000  261.150 35.067  ?       ?       0.000000       35.06715 
1 1 1 11  3   26 o 93.328  18.055  11.209    3.9209  11.542    5.3280  10.816    5.7908  93.328  23.628  90.242  25.472  3.085701       34.74357 
1 1 1 11  3   27 o 133.810 26.189  23.995    8.1574  0.0000    0.0000  23.995    8.1574  ?       ?       133.810 26.189  0.000000       26.18910 
1 1 1 11  3   28 o 208.093 32.872  60.719    15.967  0.0000    0.0000  60.719    15.967  ?       ?       208.093 32.872  0.000000       32.87232 
1 1 1 11  4   0  o 843.410 32.762  876.122   66.582  883.108   93.877  869.052   94.449  838.338 46.566  831.129 47.266  7.209290       66.35062 
1 1 1 11  4   1  o 628.191 24.974  482.082   37.801  481.534   66.338  482.345   45.999  619.869 44.627  626.542 30.502  -6.673279      54.05481 
1 1 1 11  4   2  o 971.978 69.718  1232.69   162.513 0.0000    0.0000  1232.69   162.513 ?       ?       971.978 69.718  0.000000       69.71798 
1 1 1 11  4   3  o 267.600 11.793  86.784    7.6001  83.669    8.8539  95.507    14.815  262.526 14.020  279.426 22.142  -16.90036      26.20787 
1 1 1 11  4   4  o 721.962 27.412  636.396   47.692  627.646   67.191  645.280   67.705  712.778 39.197  722.857 38.940  -10.07837      55.25146 
1 1 1 11  4   5  o 727.615 51.243  662.490   89.440  662.490   89.440  0.0000    0.0000  727.615 51.243  ?       ?       0.000000       51.24334 
1 1 1 11  4   6  o 131.959 8.0851  21.114    2.5634  22.088    2.8778  17.373    5.6403  134.919 8.8844  118.006 20.544  16.91303       22.38270 
1 1 1 11  4   7  o 355.498 16.291  153.303   13.944  152.999   17.425  153.845   23.252  354.648 20.438  354.557 27.376  0.9024048E-01  34.16427 
1 1 1 11  4   8  o 508.588 27.761  315.650   33.957  0.0000    0.0000  315.650   33.957  ?       ?       508.588 27.761  0.000000       27.76083 
1 1 1 11  4   9  o 446.992 22.375  243.089   24.069  224.071   33.568  263.215   34.531  427.146 32.802  463.543 31.035  -36.39764      45.15712 
1 1 1 11  4   10 o 347.073 22.085  146.822   18.409  146.814   31.781  146.825   22.584  343.611 39.000  346.213 27.238  -2.602264      47.57047 
1 1 1 11  4   11 f 836.781 40.634  865.106   81.842  844.911   115.461 885.498   116.027 816.687 58.956  836.927 57.778  -20.24054      82.54807 
1 1 1 11  4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   13 o 766.024 82.119  787.039   149.500 787.039   149.500 0.0000    0.0000  766.024 82.119  ?       ?       0.000000       82.11875 
1 1 1 11  4   14 o 751.421 36.933  698.648   66.795  674.341   94.237  723.190   94.691  728.213 53.986  755.448 52.240  -27.23462      75.12357 
1 1 1 11  4   15 o 660.858 48.397  552.710   76.681  0.0000    0.0000  552.710   76.681  ?       ?       660.858 48.397  0.000000       48.39730 
1 1 1 11  4   16 o 66.368  13.666  5.5337    2.1167  4.2360    2.8191  7.2106    3.2046  59.012  18.082  75.531  17.857  -16.51820      25.41338 
1 1 1 11  4   17 o 536.914 31.891  358.206   41.152  398.164   71.603  338.498   50.287  551.653 54.474  517.343 40.587  34.30951       67.93111 
1 1 1 11  4   18 o 390.277 29.832  189.928   27.896  189.928   27.896  0.0000    0.0000  390.277 29.832  ?       ?       0.000000       29.83249 
1 1 1 11  4   19 f 302.484 19.732  112.476   14.331  119.561   17.497  98.036    24.978  310.757 23.496  275.331 38.640  35.42648       45.22237 
1 1 1 11  4   20 o 343.794 29.790  149.183   24.482  0.0000    0.0000  149.183   24.482  ?       ?       343.794 29.790  0.000000       29.78960 
1 1 1 11  4   21 o 249.671 25.888  78.649    15.378  0.0000    0.0000  78.649    15.378  ?       ?       249.671 25.888  0.000000       25.88791 
1 1 1 11  4   22 o 202.843 29.407  53.194    13.982  0.0000    0.0000  53.194    13.982  ?       ?       202.843 29.407  0.000000       29.40737 
1 1 1 11  4   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  4   28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   0  o 211.833 9.8912  54.369    5.0446  54.612    5.7410  53.545    10.567  212.192 11.247  208.814 21.257  3.377899       24.04910 
1 1 1 11  5   1  o 748.325 36.204  690.787   65.214  0.0000    0.0000  690.787   65.214  ?       ?       748.325 36.204  0.000000       36.20417 
1 1 1 11  5   2  o 718.965 27.646  631.571   47.898  642.215   57.885  608.459   85.301  723.076 33.248  695.630 51.149  27.44611       61.00565 
1 1 1 11  5   3  o 213.106 12.208  55.106    6.2547  55.022    9.3728  55.173    8.3982  212.234 18.476  212.784 16.476  -0.5500488     24.75575 
1 1 1 11  5   4  o 962.458 53.967  1160.63   124.895 1160.63   124.895 0.0000    0.0000  962.458 53.967  ?       ?       0.000000       53.96675 
1 1 1 11  5   5  o 809.427 37.140  804.704   72.384  807.796   83.233  795.108   146.628 808.723 42.782  781.736 78.765  26.98694       89.63375 
1 1 1 11  5   6  o 247.122 13.262  74.068    7.8835  84.482    12.527  67.239    10.144  263.258 19.857  234.923 18.023  28.33466       26.81660 
1 1 1 11  5   7  o 501.425 35.865  309.080   43.130  0.0000    0.0000  309.080   43.130  ?       ?       501.425 35.865  0.000000       35.86483 
1 1 1 11  5   8  o 775.042 42.180  741.145   78.628  0.0000    0.0000  741.145   78.628  ?       ?       775.042 42.180  0.000000       42.18027 
1 1 1 11  5   9  o 431.111 21.978  226.192   22.800  218.730   31.529  234.370   33.009  422.182 31.153  437.014 31.498  -14.83127      44.30135 
1 1 1 11  5   10 o 878.034 42.218  953.787   89.230  932.250   125.434 975.852   126.960 856.835 61.037  877.229 60.315  -20.39471      85.80999 
1 1 1 11  5   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   12 o 551.200 56.569  387.807   74.211  387.807   74.211  0.0000    0.0000  551.200 56.569  ?       ?       0.000000       56.56934 
1 1 1 11  5   13 o 945.991 51.943  1130.84   118.176 1097.74   144.105 1198.80   206.503 920.230 65.288  929.888 93.241  -9.657227      113.8263 
1 1 1 11  5   14 o 167.567 20.477  34.648    8.1121  0.0000    0.0000  34.648    8.1121  ?       ?       167.567 20.477  0.000000       20.47722 
1 1 1 11  5   15 o 240.619 17.056  70.655    9.8436  72.752    11.577  65.183    18.700  243.721 19.848  227.013 35.264  16.70860       40.46618 
1 1 1 11  5   16 o 47.661  13.671  2.8168    1.6548  2.7390    1.9599  3.0099    3.0882  47.888  15.141  53.542  19.025  -5.653831      24.31515 
1 1 1 11  5   17 o 228.138 32.511  65.946    17.400  65.946    17.400  0.0000    0.0000  228.138 32.511  ?       ?       0.000000       32.51108 
1 1 1 11  5   18 o 265.043 18.495  86.212    11.760  86.942    13.720  84.192    22.834  265.383 21.601  255.289 38.222  10.09384       43.90341 
1 1 1 11  5   19 o 435.528 54.715  259.774   56.265  0.0000    0.0000  259.774   56.265  ?       ?       435.528 54.715  0.000000       54.71519 
1 1 1 11  5   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   0  o 428.104 32.398  225.690   33.236  0.0000    0.0000  225.690   33.236  ?       ?       428.104 32.398  0.000000       32.39751 
1 1 1 11  6   1  o 455.357 18.460  251.831   20.252  251.854   35.046  251.820   24.814  452.559 32.288  454.643 22.679  -2.084320      39.45700 
1 1 1 11  6   2  o 404.029 18.859  198.345   18.344  195.750   22.737  203.185   31.050  400.627 23.612  406.507 31.894  -5.879272      39.68322 
1 1 1 11  6   3  o 781.011 39.351  751.448   73.959  785.644   84.275  636.857   154.271 796.644 43.989  686.044 95.748  110.6000       105.3695 
1 1 1 11  6   4  o 1001.53 73.612  1288.58   176.744 1288.58   176.744 0.0000    0.0000  1001.53 73.612  ?       ?       0.000000       73.61176 
1 1 1 11  6   5  o 122.170 12.310  18.228    3.5812  18.674    4.4027  17.356    6.1567  123.315 15.103  117.654 22.495  5.661469       27.09471 
1 1 1 11  6   6  o 636.639 24.808  493.159   38.057  499.392   53.097  486.574   54.576  638.290 34.585  629.605 36.056  8.684326       49.96172 
1 1 1 11  6   7  o 361.248 22.903  159.058   19.872  0.0000    0.0000  159.058   19.872  ?       ?       361.248 22.903  0.000000       22.90320 
1 1 1 11  6   8  o 542.259 26.571  358.728   34.680  353.690   47.814  364.320   50.374  535.732 37.200  543.321 38.656  -7.589050      53.64782 
1 1 1 11  6   9  o 543.403 28.344  361.047   37.057  388.828   51.148  330.356   53.762  561.195 37.975  515.207 43.632  45.98804       57.84394 
1 1 1 11  6   10 o 643.833 46.058  517.541   71.119  517.541   71.119  0.0000    0.0000  643.833 46.058  ?       ?       0.000000       46.05829 
1 1 1 11  6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   12 o 30.679  12.659  0.3121    1.5192  0.2733    1.5319  2.6284    11.842  30.595  12.676  85.256  35.277  -54.66155      37.48551 
1 1 1 11  6   13 o 63.494  21.945  4.4351    4.0905  0.0000    0.0000  4.4351    4.0905  ?       ?       63.494  21.945  0.000000       21.94523 
1 1 1 11  6   14 o 187.146 14.134  42.687    6.3390  42.440    7.8602  43.147    10.721  186.092 17.709  186.415 24.407  -0.3231506     30.15452 
1 1 1 11  6   15 o 359.217 21.330  157.974   18.415  166.372   24.455  146.978   27.984  366.911 27.815  342.643 34.290  24.26834       44.15274 
1 1 1 11  6   16 o 419.750 44.187  226.479   44.108  226.479   44.108  0.0000    0.0000  419.750 44.187  ?       ?       0.000000       44.18736 
1 1 1 11  6   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  6   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   0  o 244.825 12.479  72.680    7.3518  77.012    12.140  70.171    9.2386  251.155 20.191  240.195 16.023  10.95917       25.77641 
1 1 1 11  7   1  o 298.498 13.371  107.997   9.6110  110.214   15.929  106.728   12.052  300.500 22.112  296.370 16.914  4.130310       27.83923 
1 1 1 11  7   2  o 149.923 11.014  27.315    3.9587  26.480    4.9400  28.815    6.6178  147.279 14.064  153.144 18.258  -5.864639      23.04688 
1 1 1 11  7   3  o 229.841 19.492  64.485    10.714  64.485    10.714  0.0000    0.0000  229.841 19.492  ?       ?       0.000000       19.49201 
1 1 1 11  7   4  o 590.513 26.880  425.010   38.221  438.122   48.346  403.156   62.415  597.967 33.625  569.912 45.747  28.05475       56.77468 
1 1 1 11  7   5  o 774.138 32.504  732.830   60.612  731.899   76.732  734.376   98.844  770.581 41.398  766.515 53.754  4.066589       67.84770 
1 1 1 11  7   6  o 215.612 23.719  57.137    12.143  0.0000    0.0000  57.137    12.143  ?       ?       215.612 23.719  0.000000       23.71855 
1 1 1 11  7   7  o 392.813 19.747  187.594   18.667  197.340   28.536  180.305   24.679  401.160 29.674  383.928 26.794  17.23224       39.98089 
1 1 1 11  7   8  o 458.161 24.246  256.014   26.724  253.434   36.178  259.113   39.646  453.800 33.252  458.099 36.140  -4.299164      49.11037 
1 1 1 11  7   9  o 654.027 45.423  533.618   71.276  533.618   71.276  0.0000    0.0000  654.027 45.423  ?       ?       0.000000       45.42260 
1 1 1 11  7   10 o 404.621 35.791  202.911   34.602  223.240   44.443  171.622   55.138  421.741 44.311  360.885 65.705  60.85590       79.25001 
1 1 1 11  7   11 o 606.636 62.752  476.542   90.580  476.542   90.580  0.0000    0.0000  606.636 62.752  ?       ?       0.000000       62.75234 
1 1 1 11  7   12 o 263.071 32.587  86.335    20.254  0.0000    0.0000  86.335    20.254  ?       ?       263.071 32.587  0.000000       32.58703 
1 1 1 11  7   13 o 237.777 15.908  68.894    9.0794  70.652    11.447  65.913    14.909  240.173 19.920  230.423 27.332  9.750076       33.82120 
1 1 1 11  7   14 o 347.992 22.152  148.421   18.514  148.501   22.354  148.248   33.035  346.851 26.906  341.754 40.847  5.096619       48.91198 
1 1 1 11  7   15 o 548.558 42.637  383.448   56.023  383.448   56.023  0.0000    0.0000  548.558 42.637  ?       ?       0.000000       42.63679 
1 1 1 11  7   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  7   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   0  o 921.504 39.451  1044.64   87.566  1007.12   111.379 1105.38   141.698 898.840 51.542  934.503 63.177  -35.66272      81.53535 
1 1 1 11  8   1  o 595.940 29.750  433.883   42.667  419.355   58.765  450.079   62.050  582.382 42.080  603.167 42.891  -20.78455      60.08601 
1 1 1 11  8   2  o 644.596 36.812  510.420   57.049  510.420   57.049  0.0000    0.0000  644.596 36.812  ?       ?       0.000000       36.81219 
1 1 1 11  8   3  o 193.086 13.919  45.330    6.4448  40.696    8.3300  52.239    10.172  182.256 19.221  206.541 20.677  -24.28574      28.23084 
1 1 1 11  8   4  o 968.711 46.321  1161.82   108.016 1148.56   150.832 1175.77   154.760 950.985 66.108  961.522 67.089  -10.53741      94.18702 
1 1 1 11  8   5  o 530.391 43.054  348.950   54.657  0.0000    0.0000  348.950   54.657  ?       ?       530.391 43.054  0.000000       43.05425 
1 1 1 11  8   6  o 516.672 23.187  325.008   28.849  311.004   44.018  335.552   38.196  502.214 36.555  523.430 30.356  -21.21591      47.51563 
1 1 1 11  8   7  o 724.074 37.312  646.164   65.004  678.726   89.544  609.885   94.516  735.830 50.716  694.022 56.909  41.80780       76.22811 
1 1 1 11  8   8  o 221.435 18.744  59.904    9.9262  59.904    9.9262  0.0000    0.0000  221.435 18.744  ?       ?       0.000000       18.74352 
1 1 1 11  8   9  o 880.305 43.535  964.560   92.237  953.276   127.635 976.894   133.443 862.172 61.728  871.018 63.903  -8.845459      88.84771 
1 1 1 11  8   10 o 218.225 28.863  59.234    14.834  59.234    14.834  0.0000    0.0000  218.225 28.863  ?       ?       0.000000       28.86264 
1 1 1 11  8   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   12 o 188.252 14.041  43.183    6.3354  41.468    7.8469  46.395    10.737  183.905 17.900  193.622 23.447  -9.716446      29.49886 
1 1 1 11  8   13 o 475.051 26.726  277.740   30.529  277.145   40.517  278.521   46.433  470.948 35.906  469.539 41.385  1.408295       54.79014 
1 1 1 11  8   14 o 389.834 23.263  186.798   21.794  205.848   28.667  160.709   33.549  407.184 29.359  355.323 39.791  51.86087       49.44965 
1 1 1 11  8   15 o 175.485 18.887  38.021    7.8758  38.021    7.8758  0.0000    0.0000  175.485 18.887  ?       ?       0.000000       18.88690 
1 1 1 11  8   16 o 105.502 35.090  13.525    10.450  0.0000    0.0000  13.525    10.450  ?       ?       105.502 35.090  0.000000       35.08982 
1 1 1 11  8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  8   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   0  o 455.698 20.781  252.349   22.802  252.331   29.688  252.375   35.608  454.613 27.173  453.501 32.744  1.111725       42.55025 
1 1 1 11  9   1  o 1002.53 43.770  1240.42   105.682 1240.42   105.682 0.0000    0.0000  1002.53 43.770  ?       ?       0.000000       43.76964 
1 1 1 11  9   2  o 429.870 17.160  224.136   17.773  211.669   23.349  241.307   27.403  416.869 23.293  444.782 25.628  -27.91296      34.63174 
1 1 1 11  9   3  o 611.380 32.358  457.820   47.591  462.987   65.532  452.054   69.228  610.849 44.747  602.331 48.003  8.518433       65.62461 
1 1 1 11  9   4  o 382.378 23.636  178.344   21.713  0.0000    0.0000  178.344   21.713  ?       ?       382.378 23.636  0.000000       23.63630 
1 1 1 11  9   5  o 386.643 25.656  182.751   23.813  188.004   39.322  179.709   29.924  387.987 42.684  381.885 32.774  6.101318       53.81506 
1 1 1 11  9   6  o 511.682 28.161  320.417   34.654  321.876   46.954  318.672   51.356  509.882 38.427  505.947 42.435  3.935150       57.24792 
1 1 1 11  9   7  o 181.342 29.535  41.196    12.486  41.196    12.486  0.0000    0.0000  181.342 29.535  ?       ?       0.000000       29.53485 
1 1 1 11  9   8  o 271.870 17.669  90.026    11.534  93.771    14.393  83.304    19.283  276.874 21.706  258.902 31.498  17.97189       38.25252 
1 1 1 11  9   9  o 789.800 39.613  774.433   75.291  747.599   103.347 804.784   109.912 765.262 56.333  792.987 57.809  -27.72528      80.71707 
1 1 1 11  9   10 o 467.017 39.660  272.575   44.294  0.0000    0.0000  272.575   44.294  ?       ?       467.017 39.660  0.000000       39.66016 
1 1 1 11  9   11 o 455.330 48.194  264.510   52.175  264.510   52.175  0.0000    0.0000  455.330 48.194  ?       ?       0.000000       48.19406 
1 1 1 11  9   12 o 116.946 13.420  16.793    3.7205  18.327    4.6451  14.049    6.2141  121.796 16.198  105.057 24.886  16.73969       29.69308 
1 1 1 11  9   13 o 262.972 17.327  84.523    10.939  91.407    14.219  74.537    17.124  272.568 21.789  243.887 29.694  28.68091       36.83046 
1 1 1 11  9   14 o 99.186  17.263  12.328    3.9838  12.328    3.9838  0.0000    0.0000  99.186  17.263  ?       ?       0.000000       17.26344 
1 1 1 11  9   15 o 166.326 14.111  33.880    5.6127  31.616    7.2516  37.262    8.8640  159.637 19.201  172.889 21.714  -13.25215      28.98573 
1 1 1 11  9   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  0  o 646.367 32.151  511.387   50.014  511.387   50.014  0.0000    0.0000  646.367 32.151  ?       ?       0.000000       32.15099 
1 1 1 11  10  1  o 389.197 23.090  184.612   21.598  177.596   29.165  193.133   32.141  380.001 32.090  395.961 33.949  -15.96045      46.71561 
1 1 1 11  10  2  o 542.744 23.197  358.532   30.325  344.398   51.037  366.245   37.702  527.519 40.382  547.392 28.628  -19.87280      49.50013 
1 1 1 11  10  3  o 502.842 29.513  309.615   35.670  0.0000    0.0000  309.615   35.670  ?       ?       502.842 29.513  0.000000       29.51272 
1 1 1 11  10  4  o 1121.38 56.180  1585.85   151.609 1501.67   211.900 1674.15   217.006 1064.60 83.103  1127.68 80.233  -63.08203      115.5140 
1 1 1 11  10  5  o 162.296 13.592  32.101    5.2768  25.414    7.2475  39.644    7.6979  143.042 21.664  179.928 17.961  -36.88643      28.14133 
1 1 1 11  10  6  o 268.023 16.977  87.436    10.929  86.935    14.491  88.096    16.643  266.380 22.751  267.551 26.098  -1.171265      34.62202 
1 1 1 11  10  7  o 392.968 29.603  190.031   27.878  190.031   27.878  0.0000    0.0000  392.968 29.603  ?       ?       0.000000       29.60283 
1 1 1 11  10  8  o 678.588 35.524  569.306   57.995  566.729   79.627  572.217   84.638  669.629 49.607  670.983 52.670  -1.353943      72.35338 
1 1 1 11  10  9  o 318.348 20.125  123.741   15.388  117.872   20.348  131.582   23.519  309.131 27.552  326.066 30.221  -16.93506      40.89541 
1 1 1 11  10  10 o 189.438 54.500  47.223    26.261  0.0000    0.0000  47.223    26.261  ?       ?       189.438 54.500  0.000000       54.50028 
1 1 1 11  10  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  12 o 264.060 20.559  85.664    13.004  93.014    20.353  80.594    16.903  272.144 31.562  254.174 28.010  17.97012       42.19883 
1 1 1 11  10  13 o 393.515 29.933  193.431   28.224  193.431   28.224  0.0000    0.0000  393.515 29.933  ?       ?       0.000000       29.93332 
1 1 1 11  10  14 o 87.171  13.151  9.4354    2.6816  10.095    3.4942  8.4907    4.1826  89.561  16.777  81.662  21.074  7.899155       26.93621 
1 1 1 11  10  15 o 239.022 18.508  70.410    10.597  68.973    12.198  74.831    21.398  235.661 21.682  238.878 38.404  -3.217148      44.10217 
1 1 1 11  10  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  0  o 385.293 21.888  180.836   20.276  168.021   28.542  193.893   28.810  369.333 32.336  397.412 30.256  -28.07965      44.28306 
1 1 1 11  11  1  o 299.722 20.324  109.511   14.620  96.139    19.663  126.039   21.861  279.118 29.632  320.211 28.579  -41.09247      41.16838 
1 1 1 11  11  2  o 359.257 33.412  159.452   28.647  0.0000    0.0000  159.452   28.647  ?       ?       359.257 33.412  0.000000       33.41226 
1 1 1 11  11  3  o 180.958 13.255  39.838    5.7505  39.430    7.4760  40.429    8.9991  179.506 17.472  181.260 20.950  -1.754532      27.27905 
1 1 1 11  11  4  o 398.023 21.389  193.079   20.478  192.307   25.189  194.584   35.167  396.219 26.485  395.794 37.240  0.4248047      45.69783 
1 1 1 11  11  5  o 625.247 31.818  480.542   47.872  460.860   65.906  502.525   69.652  606.702 45.323  633.398 45.859  -26.69623      64.47643 
1 1 1 11  11  6  o 604.410 45.935  458.697   66.526  458.697   66.526  0.0000    0.0000  604.410 45.935  ?       ?       0.000000       45.93522 
1 1 1 11  11  7  o 810.560 42.265  820.283   82.423  829.450   114.701 810.495   118.520 802.122 59.658  790.325 62.628  11.79688       86.49464 
1 1 1 11  11  8  o 449.174 25.458  247.369   27.494  253.321   37.607  240.534   40.298  451.591 34.761  438.604 38.445  12.98752       51.83023 
1 1 1 11  11  9  o 424.021 37.528  225.215   38.020  0.0000    0.0000  225.215   38.020  ?       ?       424.021 37.528  0.000000       37.52752 
1 1 1 11  11  10 o 174.006 14.807  37.010    6.1613  30.804    8.4625  44.010    8.9880  157.125 22.989  188.980 20.003  -31.85530      30.47318 
1 1 1 11  11  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  12 o 461.513 34.685  268.798   38.364  268.798   38.364  0.0000    0.0000  461.513 34.685  ?       ?       0.000000       34.68542 
1 1 1 11  11  13 o 192.508 14.493  45.345    6.6865  45.415    8.9669  45.258    10.035  191.584 19.665  190.613 22.224  0.9705658      29.67525 
1 1 1 11  11  14 f 310.626 18.553  118.676   13.850  108.664   18.946  130.168   20.297  294.143 26.980  322.430 26.302  -28.28708      37.67913 
1 1 1 11  11  15 o 370.255 31.481  175.199   27.874  0.0000    0.0000  175.199   27.874  ?       ?       370.255 31.481  0.000000       31.48136 
1 1 1 11  11  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  11  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  0  o 440.152 23.529  236.335   24.912  250.974   36.911  224.087   33.761  451.066 34.149  426.377 33.056  24.68842       47.52694 
1 1 1 11  12  1  o 734.054 47.306  674.060   83.389  0.0000    0.0000  674.060   83.389  ?       ?       734.054 47.306  0.000000       47.30612 
1 1 1 11  12  2  o 314.402 20.415  120.564   15.412  123.604   24.830  118.659   19.657  315.774 33.060  310.811 26.448  4.962677       42.33683 
1 1 1 11  12  3  o 450.765 24.106  248.188   26.138  259.458   40.029  239.812   34.510  457.497 36.545  440.910 32.652  16.58673       49.00737 
1 1 1 11  12  4  o 177.887 16.083  38.669    6.8324  41.420    10.124  36.368    9.2586  182.961 23.459  171.351 22.958  11.61012       32.82391 
1 1 1 11  12  5  f 324.149 29.838  129.832   23.089  129.832   23.089  0.0000    0.0000  324.149 29.838  ?       ?       0.000000       29.83799 
1 1 1 11  12  6  o 868.426 45.886  948.513   95.863  948.167   134.408 948.872   136.764 850.377 65.985  849.416 67.240  0.9610596      94.20831 
1 1 1 11  12  7  o 166.645 15.204  33.956    6.0497  34.669    9.0221  33.374    8.1547  167.059 22.977  164.232 21.050  2.827637       31.16214 
1 1 1 11  12  8  o 227.740 23.392  64.032    12.679  0.0000    0.0000  64.032    12.679  ?       ?       227.740 23.392  0.000000       23.39239 
1 1 1 11  12  9  o 217.388 16.748  57.798    8.7218  52.912    12.122  63.042    12.558  206.286 24.840  225.759 23.379  -19.47206      34.11188 
1 1 1 11  12  10 o 229.875 16.300  64.616    8.9873  68.954    12.691  60.253    12.728  236.168 22.532  220.175 24.352  15.99297       33.17715 
1 1 1 11  12  11 o 167.389 20.404  34.793    8.0756  34.793    8.0756  0.0000    0.0000  167.389 20.404  ?       ?       0.000000       20.40438 
1 1 1 11  12  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  13 o 87.998  18.188  9.8287    3.7362  9.8317    3.9629  9.8044    11.207  87.850  19.220  96.827  35.968  -8.977615      40.78148 
1 1 1 11  12  14 o 145.309 20.544  26.543    7.0062  0.0000    0.0000  26.543    7.0062  ?       ?       145.309 20.544  0.000000       20.54384 
1 1 1 11  12  15 o 217.400 15.125  58.113    7.8890  52.146    10.963  64.520    11.361  203.539 22.696  227.294 20.939  -23.75534      30.87954 
1 1 1 11  12  16 f 83.774  22.391  9.0689    4.6155  0.0000    0.0000  9.0689    4.6155  ?       ?       83.774  22.391  0.000000       22.39134 
1 1 1 11  12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  12  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  13  0  o 231.708 21.490  65.820    11.885  55.218    21.799  70.304    14.177  206.905 44.931  238.922 24.945  -32.01775      51.39075 
1 1 1 11  13  1  o 199.475 15.348  48.494    7.3347  0.0000    0.0000  48.494    7.3347  ?       ?       199.475 15.348  0.000000       15.34836 
1 1 1 11  13  2  f 163.435 16.998  32.742    6.6089  30.136    9.9867  34.773    8.8153  154.757 27.749  167.592 22.344  -12.83496      35.62621 
1 1 1 11  13  3  o 435.568 27.452  232.905   28.721  224.856   40.396  241.133   40.843  424.022 39.931  439.605 38.884  -15.58301      55.73582 
1 1 1 11  13  4  o 761.942 60.624  752.207   110.599 752.207   110.599 0.0000    0.0000  761.942 60.624  ?       ?       0.000000       60.62374 
1 1 1 11  13  5  o 561.819 31.022  389.441   41.914  409.253   59.079  369.364   59.474  570.270 43.234  540.141 46.046  30.12927       63.16192 
1 1 1 11  13  6  o 378.076 23.829  175.359   21.639  188.914   30.623  161.839   30.583  389.736 32.851  359.553 35.703  30.18246       48.51681 
1 1 1 11  13  7  o 178.180 21.349  39.288    9.0012  0.0000    0.0000  39.288    9.0012  ?       ?       178.180 21.349  0.000000       21.34938 
1 1 1 11  13  8  o 193.126 14.427  45.534    6.6780  41.182    9.0417  50.758    9.9056  182.438 20.906  202.865 20.506  -20.42685      29.28406 
1 1 1 11  13  9  o 212.077 15.886  55.031    8.0747  56.471    12.133  53.886    10.819  213.058 24.004  208.613 21.803  4.445541       32.42779 
1 1 1 11  13  10 o 112.528 25.597  16.246    6.7965  16.246    6.7965  0.0000    0.0000  112.528 25.597  ?       ?       0.000000       25.59697 
1 1 1 11  13  11 o 171.275 14.708  35.984    6.0228  30.346    9.1383  40.314    8.0082  154.653 25.353  180.533 18.641  -25.88055      31.46872 
1 1 1 11  13  12 o 117.575 14.129  17.082    3.9304  17.199    6.0677  16.997    5.1589  116.116 22.457  116.220 19.046  -0.1041870     29.44591 
1 1 1 11  13  13 o 204.757 25.214  53.087    12.201  0.0000    0.0000  53.087    12.201  ?       ?       204.757 25.214  0.000000       25.21432 
1 1 1 11  13  14 o 55.134  16.300  3.7880    2.3208  2.7578    3.9327  4.3385    2.8748  55.577  21.163  59.313  18.275  -3.735626      27.96188 
1 1 1 11  13  15 o 206.678 14.551  52.575    7.2142  45.417    10.182  59.791    10.223  189.366 22.725  218.840 19.556  -29.47372      29.98075 
1 1 1 11  13  16 o 235.279 31.723  73.143    17.561  73.143    17.561  0.0000    0.0000  235.279 31.723  ?       ?       0.000000       31.72293 
1 1 1 11  13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  13  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  14  0  o 227.674 16.777  63.210    9.1569  0.0000    0.0000  63.210    9.1569  ?       ?       227.674 16.777  0.000000       16.77713 
1 1 1 11  14  1  o 429.993 23.560  226.063   24.364  215.929   31.791  240.486   37.927  418.047 31.737  439.887 36.028  -21.84033      48.01307 
1 1 1 11  14  2  o 307.699 17.884  115.358   13.228  109.126   16.801  125.522   21.457  298.220 23.526  318.909 28.158  -20.68857      36.69270 
1 1 1 11  14  3  o 187.669 26.038  43.877    11.480  43.877    11.480  0.0000    0.0000  187.669 26.038  ?       ?       0.000000       26.03802 
1 1 1 11  14  4  o 478.728 23.372  280.572   26.931  277.541   42.936  282.537   34.579  470.740 38.105  478.220 30.104  -7.480865      48.56153 
1 1 1 11  14  5  o 229.978 14.575  64.424    8.0507  63.377    10.292  66.074    12.922  227.393 18.919  231.293 23.466  -3.899887      30.14292 
1 1 1 11  14  6  f 121.893 18.911  18.523    5.3849  0.0000    0.0000  18.523    5.3849  ?       ?       121.893 18.911  0.000000       18.91112 
1 1 1 11  14  7  o 154.220 15.253  29.189    5.6049  19.340    9.2864  34.834    7.0298  122.454 31.298  168.194 17.571  -45.74032      35.89267 
1 1 1 11  14  8  o 366.796 22.877  165.921   20.158  175.727   29.608  157.449   27.521  373.254 33.203  353.435 32.621  19.81985       46.54628 
1 1 1 11  14  9  o 299.374 28.748  112.541   20.523  112.541   20.523  0.0000    0.0000  299.374 28.748  ?       ?       0.000000       28.74786 
1 1 1 11  14  10 o 368.751 23.020  168.556   20.392  165.040   29.790  171.657   27.972  358.934 34.815  367.840 31.810  -8.905334      47.15892 
1 1 1 11  14  11 o 148.376 15.266  27.160    5.3906  21.981    8.5738  30.546    6.9322  130.058 28.126  156.650 18.699  -26.59227      33.77435 
1 1 1 11  14  12 o 153.322 19.048  29.379    6.8991  0.0000    0.0000  29.379    6.8991  ?       ?       153.322 19.048  0.000000       19.04780 
1 1 1 11  14  13 o 143.084 37.710  27.911    13.208  0.0000    0.0000  27.911    13.208  ?       ?       143.084 37.710  0.000000       37.71049 
1 1 1 11  14  14 o 73.887  13.945  6.8935    2.3964  8.8867    3.7814  5.5557    3.0979  83.105  19.229  66.098  18.622  17.00726       26.76804 
1 1 1 11  14  15 o 108.994 19.649  15.202    4.9802  15.202    4.9802  0.0000    0.0000  108.994 19.649  ?       ?       0.000000       19.64873 
1 1 1 11  14  16 o 168.075 15.320  35.116    6.1481  33.559    10.467  35.936    7.5967  158.993 28.307  168.771 18.973  -9.778320      34.07676 
1 1 1 11  14  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  14  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  15  0  o 594.018 24.558  431.712   35.143  430.936   42.742  433.332   61.744  591.535 30.028  586.648 43.913  4.886719       53.19813 
1 1 1 11  15  1  f 327.666 17.200  130.751   13.559  125.291   25.493  132.905   16.011  316.746 33.861  329.815 20.205  -13.06836      39.43138 
1 1 1 11  15  2  o 175.121 28.975  38.650    11.822  38.650    11.822  0.0000    0.0000  175.121 28.975  ?       ?       0.000000       28.97464 
1 1 1 11  15  3  o 350.381 19.764  150.063   16.651  147.183   26.769  151.880   21.266  343.322 32.690  351.134 25.254  -7.811798      41.30865 
1 1 1 11  15  4  o 196.099 17.099  47.129    8.0144  41.301    12.324  51.400    10.550  180.774 29.236  203.949 21.762  -23.17445      36.44616 
1 1 1 11  15  5  o 778.891 59.539  813.131   111.110 0.0000    0.0000  813.131   111.110 ?       ?       778.891 59.539  0.000000       59.53876 
1 1 1 11  15  6  o 131.900 13.598  21.350    4.2683  22.500    6.3531  20.404    5.7626  134.179 20.241  127.851 19.267  6.328247       27.94504 
1 1 1 11  15  7  o 257.093 18.479  81.189    11.393  79.772    17.725  82.187    14.872  251.421 29.778  257.098 24.247  -5.677582      38.40158 
1 1 1 11  15  8  o 155.772 27.076  30.966    9.8129  30.966    9.8129  0.0000    0.0000  155.772 27.076  ?       ?       0.000000       27.07560 
1 1 1 11  15  9  o 307.034 20.421  116.507   15.051  111.259   23.037  120.416   19.881  294.612 32.952  309.581 26.866  -14.96851      42.51578 
1 1 1 11  15  10 o 261.251 18.889  84.373    11.833  73.850    18.138  92.170    15.614  238.994 32.259  271.171 24.100  -32.17715      40.26719 
1 1 1 11  15  11 o 284.536 25.132  102.099   17.087  0.0000    0.0000  102.099   17.087  ?       ?       284.536 25.132  0.000000       25.13229 
1 1 1 11  15  12 o 218.695 16.108  59.025    8.4451  54.905    13.188  61.888    10.995  206.827 27.061  222.412 20.715  -15.58443      34.07895 
1 1 1 11  15  13 o 43.204  15.532  1.9458    2.0645  1.0065    4.3040  2.2265    2.3528  51.204  21.235  46.115  16.581  5.089710       26.94164 
1 1 1 11  15  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  15  15 o 126.908 13.397  19.983    4.0428  18.178    6.6177  21.059    5.1065  117.587 24.121  129.366 16.743  -11.77886      29.36223 
1 1 1 11  15  16 o 92.263  14.889  10.766    3.2037  3.2804    6.2772  13.403    3.7254  65.385  26.189  103.007 15.457  -37.62230      30.41003 
1 1 1 11  15  17 o 173.546 19.511  38.387    8.0332  0.0000    0.0000  38.387    8.0332  ?       ?       173.546 19.511  0.000000       19.51081 
1 1 1 11  15  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  16  0  o 675.259 25.111  559.356   40.866  542.768   53.914  581.756   62.651  660.831 33.907  681.581 38.227  -20.75043      51.09801 
1 1 1 11  16  1  o 269.887 31.095  91.177    19.890  91.177    19.890  0.0000    0.0000  269.887 31.095  ?       ?       0.000000       31.09458 
1 1 1 11  16  2  o 87.001  17.898  9.5506    3.6337  10.884    6.6227  8.9763    4.3464  93.210  27.529  84.100  21.367  9.109962       34.84800 
1 1 1 11  16  3  o 111.658 17.522  15.545    4.5679  11.451    8.8185  17.047    5.3402  97.724  32.224  116.613 19.667  -18.88834      37.75196 
1 1 1 11  16  4  o 225.750 21.741  63.033    11.703  0.0000    0.0000  63.033    11.703  ?       ?       225.750 21.741  0.000000       21.74080 
1 1 1 11  16  5  o 418.316 20.521  214.956   20.662  200.535   34.829  222.787   25.666  396.488 36.806  424.048 25.183  -27.55963      44.59714 
1 1 1 11  16  6  o 238.918 18.041  70.187    10.329  73.896    16.483  67.789    13.255  241.892 28.789  233.182 23.882  8.709641       37.40527 
1 1 1 11  16  7  o 59.837  23.985  2.2534    5.2690  4.5775    6.0768  -4.7867   10.576  69.945  26.382  67.582  30.511  2.362991       40.33476 
1 1 1 11  16  8  o 246.777 19.936  75.455    11.776  75.630    17.109  75.297    16.233  243.336 29.741  243.483 28.133  -0.1469269     40.93892 
1 1 1 11  16  9  o 133.348 16.262  22.094    5.1270  17.961    8.8022  24.215    6.3075  116.760 30.791  138.925 19.329  -22.16527      36.35495 
1 1 1 11  16  10 o 214.415 22.498  57.810    11.473  0.0000    0.0000  57.810    11.473  ?       ?       214.415 22.498  0.000000       22.49762 
1 1 1 11  16  11 o 240.681 18.256  71.924    10.529  59.424    16.793  80.020    13.515  211.491 34.046  252.206 22.430  -40.71486      40.77006 
1 1 1 11  16  12 o 247.697 18.562  76.434    11.020  61.476    17.638  86.012    14.113  213.427 35.475  260.927 22.627  -47.50012      42.07705 
1 1 1 11  16  13 o 268.820 27.939  93.987    17.868  93.987    17.868  0.0000    0.0000  268.820 27.939  ?       ?       0.000000       27.93870 
1 1 1 11  16  14 f 111.311 13.480  15.435    3.5489  13.809    6.4936  16.128    4.2377  101.642 26.273  113.141 15.957  -11.49847      30.73885 
1 1 1 11  16  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  16  16 o 50.179  21.526  0.1814    4.6714  0.0000    0.0000  0.1814    4.6714  ?       ?       50.179  21.526  0.000000       21.52552 
1 1 1 11  16  17 o 98.885  28.408  13.456    7.1400  0.0000    0.0000  13.456    7.1400  ?       ?       98.885  28.408  0.000000       28.40843 
1 1 1 11  17  0  o 475.027 27.092  279.139   30.942  279.139   30.942  0.0000    0.0000  475.027 27.092  ?       ?       0.000000       27.09248 
1 1 1 11  17  1  o 376.724 22.115  174.544   20.025  171.370   28.068  177.834   28.580  369.683 31.756  376.649 31.724  -6.966125      44.88716 
1 1 1 11  17  2  o 131.731 15.865  21.424    4.9440  22.093    7.7421  20.963    6.4245  131.770 25.256  129.152 21.350  2.618149       33.07045 
1 1 1 11  17  3  o 144.828 21.351  26.266    7.2416  0.0000    0.0000  26.266    7.2416  ?       ?       144.828 21.351  0.000000       21.35081 
1 1 1 11  17  4  o 182.209 17.132  40.895    7.4479  39.311    12.401  41.788    9.3152  174.956 30.465  183.184 21.470  -8.227982      37.27077 
1 1 1 11  17  5  o 199.535 16.457  48.957    7.8575  52.762    13.309  46.921    9.7351  203.932 27.752  194.166 21.107  9.766434       34.86660 
1 1 1 11  17  6  o 520.596 27.740  340.517   34.739  374.820   51.994  312.859   46.689  534.586 40.590  488.853 39.907  45.73291       56.92164 
1 1 1 11  17  7  o 84.823  30.407  8.0111    7.9060  8.0111    7.9060  0.0000    0.0000  84.823  30.407  ?       ?       0.000000       30.40743 
1 1 1 11  17  8  o 507.151 29.108  327.247   35.489  314.296   53.215  337.622   47.627  478.387 46.669  504.618 39.407  -26.23172      61.08056 
1 1 1 11  17  9  o 83.159  18.751  8.8666    3.6743  0.0000    0.0000  8.8666    3.6743  ?       ?       83.159  18.751  0.000000       18.75058 
1 1 1 11  17  10 o 96.006  15.793  11.610    3.5333  19.837    7.2334  9.0316    4.0493  123.353 25.143  83.628  20.270  39.72511       32.29641 
1 1 1 11  17  11 o 136.199 16.065  23.159    5.1808  13.988    9.5085  27.031    6.1785  103.307 33.423  146.765 17.801  -43.45831      37.86791 
1 1 1 11  17  12 o 45.059  20.046  -1.3777   4.3862  -4.6093   5.0215  9.0241    9.0092  42.223  19.755  88.287  32.344  -46.06339      37.90027 
1 1 1 11  17  13 f 48.533  20.241  0.8415    3.9426  0.8415    3.9426  0.0000    0.0000  48.533  20.241  ?       ?       0.000000       20.24134 
1 1 1 11  17  14 o 227.140 16.615  64.515    9.0483  58.999    15.121  67.593    11.293  208.619 30.960  230.473 20.511  -21.85397      37.13790 
1 1 1 11  17  15 o 108.605 16.573  15.022    4.2080  0.0000    0.0000  15.022    4.2080  ?       ?       108.605 16.573  0.000000       16.57293 
1 1 1 11  17  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  18  0  o 97.957  17.946  12.074    4.0878  12.031    7.8690  12.091    4.7839  98.068  30.239  97.501  20.948  0.5676117      36.78623 
1 1 1 11  18  1  o 667.612 31.124  559.229   50.026  551.502   82.950  563.646   62.715  638.971 54.285  662.792 39.371  -23.82166      67.05943 
1 1 1 11  18  2  o 53.183  20.967  2.0044    3.9631  0.0000    0.0000  2.0044    3.9631  ?       ?       53.183  20.967  0.000000       20.96741 
1 1 1 11  18  3  o 196.522 17.996  47.682    8.4435  45.263    14.270  48.986    10.474  186.749 32.850  198.061 22.291  -11.31213      39.69883 
1 1 1 11  18  4  o 112.905 18.046  16.008    4.7535  13.024    8.9813  17.169    5.6026  101.679 32.444  116.383 20.698  -14.70443      38.48408 
1 1 1 11  18  5  o 351.427 20.834  153.137   17.597  160.745   27.660  147.964   22.808  353.353 32.798  341.881 27.875  11.47195       43.04321 
1 1 1 11  18  6  o 236.835 33.907  73.471    18.835  73.471    18.835  0.0000    0.0000  236.835 33.907  ?       ?       0.000000       33.90693 
1 1 1 11  18  7  o 94.517  20.686  11.489    4.5889  6.8522    8.0105  13.754    5.5986  81.431  30.378  103.068 23.075  -21.63684      38.14819 
1 1 1 11  18  8  o 377.592 24.785  180.279   22.469  165.706   34.884  190.610   29.373  347.322 42.486  382.563 32.099  -35.24130      53.24821 
1 1 1 11  18  9  o 128.038 19.513  20.798    5.8414  0.0000    0.0000  20.798    5.8414  ?       ?       128.038 19.513  0.000000       19.51299 
1 1 1 11  18  10 o 123.805 16.323  19.234    4.7601  10.214    9.1489  22.581    5.5740  91.950  32.739  133.900 17.674  -41.95007      37.20467 
1 1 1 11  18  11 o 98.434  16.301  12.291    3.7384  11.913    7.7452  12.406    4.2686  95.046  30.106  98.232  18.682  -3.186287      35.43100 
1 1 1 11  18  12 o 282.500 35.640  110.411   23.768  110.411   23.768  0.0000    0.0000  282.500 35.640  ?       ?       0.000000       35.64033 
1 1 1 11  18  13 o 143.771 15.072  25.863    5.1539  19.026    9.9357  28.380    6.0284  116.271 33.545  150.003 16.942  -33.73235      37.58107 
1 1 1 11  18  14 o 172.381 20.231  38.181    8.2594  0.0000    0.0000  38.181    8.2594  ?       ?       172.381 20.231  0.000000       20.23091 
1 1 1 11  18  15 o 99.724  17.249  12.795    4.0025  0.0000    0.0000  12.795    4.0025  ?       ?       99.724  17.249  0.000000       17.24874 
1 1 1 11  19  0  o 298.737 21.190  110.396   15.184  104.851   23.753  114.227   19.745  285.148 35.253  301.493 27.427  -16.34439      44.66563 
1 1 1 11  19  1  o 175.877 22.609  38.830    9.3781  169.347   48.299  33.717    9.5600  342.884 60.560  162.963 25.104  179.9209       65.55666 
1 1 1 11  19  2  o 209.449 25.096  55.380    12.438  0.0000    0.0000  55.380    12.438  ?       ?       209.449 25.096  0.000000       25.09609 
1 1 1 11  19  3  o 409.992 24.302  210.298   23.947  212.588   34.106  208.072   33.631  404.534 35.274  400.281 35.158  4.252960       49.80269 
1 1 1 11  19  4  o 110.612 20.101  15.563    5.1703  18.674    10.123  14.465    6.0138  118.624 33.746  105.647 24.111  12.97620       41.47453 
1 1 1 11  19  5  o 246.850 34.276  80.257    19.877  80.257    19.877  0.0000    0.0000  246.850 34.276  ?       ?       0.000000       34.27639 
1 1 1 11  19  6  o 215.489 18.922  57.866    9.7441  49.954    15.673  62.852    12.441  193.052 34.912  222.825 23.478  -29.77367      42.07241 
1 1 1 11  19  7  o 177.327 17.106  39.144    7.2323  43.184    12.439  37.080    8.8894  181.350 29.417  170.848 22.066  10.50156       36.77348 
1 1 1 11  19  8  o 194.705 22.671  48.298    10.458  0.0000    0.0000  48.298    10.458  ?       ?       194.705 22.671  0.000000       22.67056 
1 1 1 11  19  9  o 169.067 16.032  35.625    6.4655  26.811    11.458  39.743    7.8315  139.034 34.340  177.750 18.521  -38.71600      39.01598 
1 1 1 11  19  10 o 188.957 16.847  44.683    7.6050  39.922    13.214  47.040    9.2994  170.180 33.356  192.404 20.327  -22.22414      39.06160 
1 1 1 11  19  11 o 214.852 31.996  62.911    16.091  62.911    16.091  0.0000    0.0000  214.852 31.996  ?       ?       0.000000       31.99561 
1 1 1 11  19  12 o 244.116 17.958  75.102    10.509  80.771    18.166  72.250    12.884  242.968 31.727  236.375 22.863  6.593414       39.10601 
1 1 1 11  19  13 o 141.030 19.185  25.550    6.3628  0.0000    0.0000  25.550    6.3628  ?       ?       141.030 19.185  0.000000       19.18458 
1 1 1 11  20  0  o 139.454 14.908  24.023    4.9413  29.972    9.1674  21.587    5.8664  152.936 25.742  131.130 19.091  21.80643       32.04873 
1 1 1 11  20  1  o 186.178 16.765  42.855    7.4549  0.0000    0.0000  42.855    7.4549  ?       ?       186.178 16.765  0.000000       16.76503 
1 1 1 11  20  2  o 311.728 16.914  119.707   12.681  113.402   18.142  125.731   17.732  299.682 25.312  316.661 23.359  -16.97910      34.44383 
1 1 1 11  20  3  o 342.900 23.680  147.795   19.483  139.266   30.627  153.592   25.251  321.135 40.395  345.089 30.626  -23.95401      50.69270 
1 1 1 11  20  4  o 164.287 34.806  36.458    13.375  36.458    13.375  0.0000    0.0000  164.287 34.806  ?       ?       0.000000       34.80627 
1 1 1 11  20  5  o 112.722 18.722  16.135    4.9162  19.777    9.2469  14.699    5.8046  121.252 31.357  106.250 23.274  15.00224       39.05023 
1 1 1 11  20  6  o 155.857 18.067  30.488    6.6725  18.828    11.748  36.042    8.1072  117.601 37.055  168.826 20.297  -51.22584      42.24978 
1 1 1 11  20  7  o 78.359  22.817  7.9458    4.5775  0.0000    0.0000  7.9458    4.5775  ?       ?       78.359  22.817  0.000000       22.81726 
1 1 1 11  20  8  o 248.229 18.966  77.479    11.280  66.194    18.836  83.789    14.085  217.589 37.191  255.810 23.053  -38.22118      43.75695 
1 1 1 11  20  9  o 236.839 18.776  70.685    10.648  61.223    17.800  75.958    13.288  208.641 36.676  243.129 22.909  -34.48824      43.24280 
1 1 1 11  20  10 o 59.611  24.708  1.8121    5.8231  1.8121    5.8231  0.0000    0.0000  59.611  24.708  ?       ?       0.000000       24.70845 
1 1 1 11  20  11 o 192.973 16.652  46.853    7.6819  49.483    14.079  45.737    9.1667  188.791 32.033  188.744 20.443  0.4692078E-01  37.99991 
1 1 1 11  20  12 o 102.421 19.608  13.692    4.6720  0.0000    0.0000  13.692    4.6720  ?       ?       102.421 19.608  0.000000       19.60849 
1 1 1 11  21  0  o 298.823 30.521  115.283   21.710  0.0000    0.0000  115.283   21.710  ?       ?       298.823 30.521  0.000000       30.52071 
1 1 1 11  21  1  o 115.023 21.240  16.942    5.6811  18.681    10.173  16.155    6.8484  118.087 33.905  111.038 26.006  7.049667       42.73053 
1 1 1 11  21  2  o 264.893 19.873  87.602    12.617  85.356    20.234  89.030    16.138  253.777 33.871  264.222 25.620  -10.44481      42.46925 
1 1 1 11  21  3  o 105.776 35.088  14.549    10.451  14.549    10.451  0.0000    0.0000  105.776 35.088  ?       ?       0.000000       35.08799 
1 1 1 11  21  4  o 104.766 19.527  14.077    4.7572  18.321    7.2663  10.894    6.2934  117.714 26.239  91.212  26.808  26.50259       37.51231 
1 1 1 11  21  5  o 65.920  21.413  5.3452    3.9005  8.0381    6.8398  4.0474    4.7482  81.555  28.367  62.924  23.405  18.63109       36.77597 
1 1 1 11  21  6  o 186.650 22.332  44.683    9.8636  0.0000    0.0000  44.683    9.8636  ?       ?       186.650 22.332  0.000000       22.33168 
1 1 1 11  21  7  o 126.831 17.804  20.425    5.3016  10.355    9.5950  24.851    6.3608  92.001  33.429  139.516 19.409  -47.51514      38.65541 
1 1 1 11  21  8  o 223.842 19.057  63.389    10.201  61.744    17.680  64.210    12.489  209.143 36.334  222.648 23.592  -13.50494      43.32141 
1 1 1 11  21  9  o 71.626  27.834  5.0186    6.9000  5.0186    6.9000  0.0000    0.0000  71.626  27.834  ?       ?       0.000000       27.83352 
1 1 1 11  21  10 o 162.057 17.329  33.279    6.6746  14.624    12.015  41.606    8.0271  103.633 37.443  180.729 18.666  -77.09545      41.83743 
1 1 1 11  22  0  o 229.008 23.534  66.628    12.827  45.072    19.501  83.066    17.029  176.311 45.506  253.252 28.337  -76.94107      53.60787 
1 1 1 11  22  1  o 118.101 20.688  17.883    5.6837  15.768    9.4088  19.098    7.1321  108.523 32.991  120.633 25.299  -12.11009      41.57420 
1 1 1 11  22  2  o 271.131 36.387  100.189   23.218  100.189   23.218  0.0000    0.0000  271.131 36.387  ?       ?       0.000000       36.38737 
1 1 1 11  22  3  o 207.307 19.138  54.080    9.4704  50.609    16.391  55.819    11.603  190.549 36.965  208.574 23.448  -18.02550      43.77495 
1 1 1 11  22  4  o 238.887 18.182  71.579    10.408  55.785    19.153  78.196    12.397  195.722 41.805  248.290 20.875  -52.56764      46.72735 
1 1 1 11  22  5  o 135.358 22.188  23.794    6.9997  0.0000    0.0000  23.794    6.9997  ?       ?       135.358 22.188  0.000000       22.18794 
1 1 1 11  22  6  o 135.980 18.532  23.564    5.9255  18.508    10.488  25.935    7.1815  114.613 34.830  141.450 21.723  -26.83741      41.04893 
1 1 1 11  22  7  o 161.174 18.440  33.039    7.0464  34.455    12.501  32.379    8.5309  155.806 34.175  157.318 23.153  -1.511688      41.27944 
1 1 1 11  22  8  o 60.303  26.773  -1.3045   7.7841  -1.3045   7.7841  0.0000    0.0000  60.303  26.773  ?       ?       0.000000       26.77273 
1 1 1 11  22  9  o 102.564 20.890  13.852    4.9968  12.741    8.7027  14.398    6.1030  96.579  32.019  103.180 24.807  -6.601639      40.50401 
1 1 1 11  23  0  o 281.241 22.567  100.571   15.194  119.611   25.299  89.828    19.003  295.801 36.178  260.118 30.862  35.68246       47.55288 
1 1 1 11  23  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  23  2  o 203.363 18.333  52.059    8.9044  46.991    15.473  54.569    10.888  182.785 36.344  206.321 22.208  -23.53580      42.59202 
1 1 1 11  23  3  o 96.647  24.630  12.467    5.7627  3.9377    10.105  16.578    7.0152  78.294  32.509  110.933 26.549  -32.63914      41.97230 
1 1 1 11  23  4  o 215.656 24.553  60.651    12.556  0.0000    0.0000  60.651    12.556  ?       ?       215.656 24.553  0.000000       24.55350 
1 1 1 11  23  5  o 198.821 18.925  50.230    8.9747  30.762    15.121  60.818    11.151  142.239 41.485  217.389 21.530  -75.15048      46.73936 
1 1 1 11  23  6  o 155.570 18.834  30.942    6.9300  20.883    11.923  36.074    8.5162  119.416 37.289  166.703 21.673  -47.28699      43.12974 
1 1 1 11  23  7  o 152.452 34.975  33.571    12.599  33.571    12.599  0.0000    0.0000  152.452 34.975  ?       ?       0.000000       34.97527 
1 1 1 11  24  0  o 138.958 37.541  27.864    12.889  27.864    12.889  0.0000    0.0000  138.958 37.541  ?       ?       0.000000       37.54058 
1 1 1 11  24  1  o 161.520 16.582  32.785    6.3744  48.780    10.434  23.260    8.0515  194.332 22.665  131.842 26.219  62.48952       34.65726 
1 1 1 11  24  2  o 141.792 47.096  31.687    18.826  0.0000    0.0000  31.687    18.826  ?       ?       141.792 47.096  0.000000       47.09571 
1 1 1 11  24  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 11  24  4  f 166.344 20.548  35.693    8.0766  25.996    13.738  40.814    9.9841  131.190 39.862  175.995 24.133  -44.80577      46.59788 
1 1 1 11  24  5  o 264.277 20.171  89.317    12.773  88.111    21.413  89.984    15.914  247.220 37.013  260.920 25.592  -13.69974      44.99892 
1 1 1 11  25  0  o 118.578 23.997  18.748    6.6335  32.142    12.336  13.299    7.8678  149.676 34.801  98.407  30.218  51.26832       46.08902 
1 1 1 11  25  1  o 110.762 24.034  16.448    6.2418  5.3358    8.8868  27.267    8.7689  77.299  31.092  142.113 26.534  -64.81325      40.87460 
1 1 1 11  25  2  o 238.925 27.369  76.484    15.502  0.0000    0.0000  76.484    15.502  ?       ?       238.925 27.369  0.000000       27.36860 
1 1 1 11  26  0  o 161.223 18.562  33.204    7.0930  29.680    13.753  34.482    8.2791  140.142 39.149  162.807 21.595  -22.66476      44.70985 
1 1 1 12  -27 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -27 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 2  o 134.160 25.200  23.608    7.8626  23.303    11.464  23.879    10.804  129.365 35.593  131.522 33.834  -2.157837      49.10799 
1 1 1 12  -26 3  o 243.004 18.029  73.748    10.502  69.004    16.671  76.869    13.522  227.747 31.134  245.557 23.079  -17.81003      38.75529 
1 1 1 12  -26 4  o 143.663 30.691  27.849    10.322  27.849    10.322  0.0000    0.0000  143.663 30.691  ?       ?       0.000000       30.69138 
1 1 1 12  -26 5  o 170.744 16.119  36.296    6.5660  32.696    9.2770  39.911    9.2944  158.622 25.056  176.790 22.269  -18.16730      33.52193 
1 1 1 12  -26 6  o 135.589 21.506  23.573    6.8051  24.827    9.5610  22.286    9.6881  135.927 29.945  128.094 31.541  7.833191       43.49180 
1 1 1 12  -26 7  o 57.774  26.193  -3.6335   7.8938  0.0000    0.0000  -3.6335   7.8938  ?       ?       57.774  26.193  0.000000       26.19341 
1 1 1 12  -26 8  o 209.054 19.967  54.940    9.9550  37.649    12.857  80.823    15.730  166.884 33.081  250.469 26.411  -83.58492      42.33072 
1 1 1 12  -26 9  o 104.414 27.906  14.489    7.1692  28.760    9.8381  -1.6717   10.469  147.353 28.687  70.592  31.209  76.76093       42.39071 
1 1 1 12  -26 10 o 156.837 25.442  31.920    9.3037  31.920    9.3037  0.0000    0.0000  156.837 25.442  ?       ?       0.000000       25.44219 
1 1 1 12  -26 11 o 240.725 15.784  71.659    9.1223  75.226    11.918  66.613    14.174  244.774 20.353  227.325 26.313  17.44878       33.26530 
1 1 1 12  -26 12 o 71.781  25.217  5.9384    5.4130  6.6450    6.6959  4.6056    9.1958  77.136  27.941  78.352  31.588  -1.216156      42.17198 
1 1 1 12  -26 13 o 129.766 36.743  23.320    12.030  0.0000    0.0000  23.320    12.030  ?       ?       129.766 36.743  0.000000       36.74347 
1 1 1 12  -26 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -26 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -25 0  o 138.737 30.123  25.954    9.7998  0.0000    0.0000  25.954    9.7998  ?       ?       138.737 30.123  0.000000       30.12315 
1 1 1 12  -25 1  o 86.617  25.462  9.7912    5.6766  14.970    7.8091  3.9885    8.2663  105.615 29.498  73.996  29.907  31.61880       42.00697 
1 1 1 12  -25 2  o 84.507  27.775  8.9879    6.5535  11.353    9.4219  6.7715    9.1215  95.527  33.290  83.046  32.075  12.48135       46.22804 
1 1 1 12  -25 3  o 158.141 33.142  33.878    12.248  33.878    12.248  0.0000    0.0000  158.141 33.142  ?       ?       0.000000       33.14225 
1 1 1 12  -25 4  o 171.947 19.678  37.219    8.0218  56.161    13.825  27.603    9.8495  207.637 28.315  144.161 29.300  63.47527       40.74624 
1 1 1 12  -25 5  o 259.202 15.428  82.878    9.6107  87.655    15.089  79.617    12.467  262.667 24.061  251.897 20.682  10.76974       31.72811 
1 1 1 12  -25 6  o 183.375 25.607  43.304    11.028  0.0000    0.0000  43.304    11.028  ?       ?       183.375 25.607  0.000000       25.60694 
1 1 1 12  -25 7  o 181.434 18.421  41.136    7.9570  39.710    11.579  42.412    10.953  174.260 28.507  181.447 25.724  -7.186630      38.39769 
1 1 1 12  -25 8  o 164.231 19.526  33.910    7.5906  38.426    11.333  30.235    10.222  171.472 28.366  151.436 29.017  20.03667       40.57821 
1 1 1 12  -25 9  o 77.740  28.789  6.3927    7.1700  6.1686    9.4533  6.6963    11.002  82.922  32.476  87.866  34.842  -4.943855      47.63081 
1 1 1 12  -25 10 o 234.441 19.714  68.686    11.055  62.269    13.394  82.402    19.581  220.574 25.628  249.585 33.329  -29.01024      42.04321 
1 1 1 12  -25 11 o 288.215 15.426  102.313   10.695  61.551    14.159  156.456   16.319  218.384 27.462  354.773 19.123  -136.3893      33.46421 
1 1 1 12  -25 12 o 102.417 28.474  13.848    7.2943  10.623    12.507  15.510    8.9796  99.267  37.755  108.067 32.090  -8.800323      49.55016 
1 1 1 12  -25 13 o 197.223 20.296  48.865    9.5261  48.167    15.117  49.325    12.269  189.303 34.341  195.468 26.695  -6.164459      43.49626 
1 1 1 12  -25 14 o 126.127 23.651  20.594    6.9372  20.288    9.6420  20.921    9.9886  122.635 32.172  124.365 32.802  -1.729637      45.94591 
1 1 1 12  -25 15 o 76.617  28.351  6.2365    6.9506  0.3040    8.9520  15.241    11.029  68.905  29.681  108.138 36.051  -39.23262      46.69715 
1 1 1 12  -25 16 o 220.856 25.258  62.536    13.226  62.536    13.226  0.0000    0.0000  220.856 25.258  ?       ?       0.000000       25.25816 
1 1 1 12  -25 17 o 252.184 17.287  78.980    10.461  101.538   13.150  40.105    17.264  285.174 19.213  167.246 42.634  117.9277       46.76324 
1 1 1 12  -25 18 o 83.981  26.865  8.9601    6.1552  3.4930    8.6162  14.658    8.7961  74.098  30.315  104.865 31.903  -30.76685      44.00885 
1 1 1 12  -25 19 o 94.640  33.298  11.042    9.4408  0.0000    0.0000  11.042    9.4408  ?       ?       94.640  33.298  0.000000       33.29794 
1 1 1 12  -25 20 o 79.048  29.160  6.8851    7.3429  5.4939    9.7531  8.7056    11.157  81.423  32.633  91.595  35.448  -10.17158      48.18173 
1 1 1 12  -25 21 o 110.959 43.672  14.160    17.168  14.160    17.168  0.0000    0.0000  110.959 43.672  ?       ?       0.000000       43.67246 
1 1 1 12  -25 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -25 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -25 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -24 0  o 119.136 22.423  18.349    6.2128  19.717    10.633  17.640    7.6556  120.225 34.707  115.148 27.847  5.077675       44.49719 
1 1 1 12  -24 1  o 332.953 17.763  137.489   14.227  138.209   20.092  136.765   20.147  329.258 25.474  327.372 25.697  1.885071       36.18361 
1 1 1 12  -24 2  o 159.845 26.517  33.203    9.8748  33.203    9.8748  0.0000    0.0000  159.845 26.517  ?       ?       0.000000       26.51748 
1 1 1 12  -24 3  f 150.888 22.265  29.022    7.8674  27.210    10.958  30.949    11.303  142.153 32.622  152.152 31.796  -9.998901      45.55396 
1 1 1 12  -24 4  o 166.048 17.680  34.380    6.9785  49.856    10.269  21.100    9.5125  198.839 21.746  125.507 31.459  73.33228       38.24319 
1 1 1 12  -24 5  o 67.108  28.239  1.3843    7.7785  0.0000    0.0000  1.3843    7.7785  ?       ?       67.108  28.239  0.000000       28.23906 
1 1 1 12  -24 6  o 175.117 19.692  38.415    8.1812  52.143    11.656  25.085    11.486  202.588 24.317  136.202 34.805  66.38538       42.45830 
1 1 1 12  -24 7  o 376.022 19.653  175.439   17.779  142.329   28.173  197.353   22.920  328.125 36.164  396.230 24.073  -68.10516      43.44342 
1 1 1 12  -24 8  o 114.187 27.021  17.095    7.3324  25.006    9.8901  7.4389    10.926  137.415 30.598  89.804  34.989  47.61057       46.48068 
1 1 1 12  -24 9  o 153.428 30.687  31.025    10.969  31.025    10.969  0.0000    0.0000  153.428 30.687  ?       ?       0.000000       30.68664 
1 1 1 12  -24 10 o 349.449 21.968  152.473   18.439  146.797   36.999  154.349   21.269  322.926 48.994  349.686 25.366  -26.75958      55.17057 
1 1 1 12  -24 11 o 136.571 19.293  23.467    6.1842  18.578    7.9272  31.071    9.8849  118.869 28.074  154.757 27.463  -35.88763      39.27288 
1 1 1 12  -24 12 o 215.223 22.832  58.365    11.683  0.0000    0.0000  58.365    11.683  ?       ?       215.223 22.832  0.000000       22.83234 
1 1 1 12  -24 13 o 391.005 19.155  189.393   18.027  181.421   30.846  193.529   22.216  372.039 34.745  392.726 23.539  -20.68619      41.96763 
1 1 1 12  -24 14 o 279.792 19.727  97.393    13.240  109.901   20.308  88.146    17.461  292.346 29.161  262.188 28.019  30.15860       40.44044 
1 1 1 12  -24 15 o 208.601 30.842  56.893    15.065  56.893    15.065  0.0000    0.0000  208.601 30.842  ?       ?       0.000000       30.84212 
1 1 1 12  -24 16 o 181.417 21.105  41.476    9.0713  53.290    13.704  32.263    12.102  202.564 28.836  154.965 33.338  47.59921       44.07885 
1 1 1 12  -24 17 o 85.031  27.861  9.0137    6.5961  12.695    8.8311  4.3681    9.9200  99.367  32.216  80.200  32.635  19.16705       45.85723 
1 1 1 12  -24 18 o 50.086  23.494  -6.7366   7.1783  0.0000    0.0000  -6.7366   7.1783  ?       ?       50.086  23.494  0.000000       23.49379 
1 1 1 12  -24 19 o 124.181 24.324  20.089    7.0313  29.226    11.328  14.362    8.9681  146.895 32.775  104.192 32.309  42.70369       46.02192 
1 1 1 12  -24 20 o 151.271 24.415  29.616    8.6130  20.385    12.313  38.461    12.053  121.763 37.873  169.963 30.493  -48.20024      48.62331 
1 1 1 12  -24 21 f 239.358 31.516  76.092    17.770  76.092    17.770  0.0000    0.0000  239.358 31.516  ?       ?       0.000000       31.51644 
1 1 1 12  -24 22 o 139.995 25.306  25.685    8.2383  24.374    10.839  27.479    12.677  132.855 33.737  139.743 36.998  -6.888397      50.07050 
1 1 1 12  -24 23 o 93.485  28.886  11.555    7.1759  23.723    11.163  2.9854    9.3682  130.198 34.832  74.766  31.193  55.43198       46.75794 
1 1 1 12  -24 24 o 123.614 38.158  21.759    12.526  0.0000    0.0000  21.759    12.526  ?       ?       123.614 38.158  0.000000       38.15802 
1 1 1 12  -24 25 o 77.632  27.860  7.0802    6.6385  20.712    9.3125  -7.0039   9.4659  122.391 31.373  58.706  27.354  63.68518       41.62340 
1 1 1 12  -23 0  o 130.773 23.336  22.033    7.0973  24.620    10.018  19.427    10.056  135.621 31.240  120.052 33.454  15.56927       45.77250 
1 1 1 12  -23 1  f 171.660 30.952  38.861    12.356  38.861    12.356  0.0000    0.0000  171.660 30.952  ?       ?       0.000000       30.95240 
1 1 1 12  -23 2  o 207.191 16.574  53.075    8.2213  49.608    11.573  56.606    11.681  197.392 24.834  211.682 23.238  -14.29001      34.01084 
1 1 1 12  -23 3  o 150.776 16.588  28.235    5.9384  18.682    8.8852  35.947    7.9835  118.720 30.755  169.391 19.901  -50.67056      36.63234 
1 1 1 12  -23 4  o 312.293 24.274  122.572   18.158  0.0000    0.0000  122.572   18.158  ?       ?       312.293 24.274  0.000000       24.27448 
1 1 1 12  -23 5  o 335.348 16.753  138.305   13.521  146.119   19.334  130.826   18.914  341.670 23.584  322.783 24.454  18.88684       33.97319 
1 1 1 12  -23 6  o 258.112 19.863  82.679    12.282  89.535    17.458  75.960    17.282  265.376 27.655  243.102 30.088  22.27341       40.86634 
1 1 1 12  -23 7  o 263.472 20.298  86.195    12.812  83.661    18.250  88.657    17.990  255.338 30.188  263.652 28.728  -8.314011      41.67246 
1 1 1 12  -23 8  o 452.791 38.162  268.788   41.329  268.788   41.329  0.0000    0.0000  452.791 38.162  ?       ?       0.000000       38.16217 
1 1 1 12  -23 9  o 144.449 24.445  26.653    8.2210  32.990    12.013  21.072    11.275  158.257 32.530  125.897 35.545  32.35980       48.18304 
1 1 1 12  -23 10 o 153.263 20.704  29.502    7.4649  27.887    11.270  30.765    9.9643  145.138 32.922  154.344 27.761  -9.206116      43.06473 
1 1 1 12  -23 11 o 286.556 24.977  103.210   17.107  0.0000    0.0000  103.210   17.107  ?       ?       286.556 24.977  0.000000       24.97697 
1 1 1 12  -23 12 o 143.620 22.311  26.137    7.4849  25.142    11.473  26.875    9.8762  137.239 34.632  143.424 29.508  -6.184845      45.49826 
1 1 1 12  -23 13 o 463.953 26.453  270.901   29.507  260.310   41.489  281.741   41.974  444.272 39.080  463.500 37.839  -19.22891      54.39699 
1 1 1 12  -23 14 o 320.326 31.271  131.890   23.876  131.890   23.876  0.0000    0.0000  320.326 31.271  ?       ?       0.000000       31.27129 
1 1 1 12  -23 15 o 201.389 21.465  50.821    10.276  68.245    14.931  35.143    14.164  231.314 27.260  161.269 37.145  70.04538       46.07424 
1 1 1 12  -23 16 o 246.216 20.736  75.611    12.212  72.981    16.947  78.450    17.612  237.687 30.214  246.537 30.222  -8.850159      42.73461 
1 1 1 12  -23 17 o 168.760 34.533  38.123    13.595  0.0000    0.0000  38.123    13.595  ?       ?       168.760 34.533  0.000000       34.53326 
1 1 1 12  -23 18 o 100.104 26.002  13.114    6.3397  6.2232    8.6420  21.144    9.3286  81.230  31.261  125.951 30.913  -44.72038      43.96415 
1 1 1 12  -23 19 o 191.106 18.184  45.510    8.2888  56.044    11.918  35.641    11.536  209.999 23.934  164.391 30.177  45.60812       38.51642 
1 1 1 12  -23 20 o 456.471 25.477  264.703   27.965  257.797   32.151  286.163   56.674  446.192 30.021  438.044 54.785  8.148132       62.47145 
1 1 1 12  -23 21 o 129.132 29.634  22.320    9.0424  19.022    10.407  32.479    18.266  118.255 34.396  149.407 46.071  -31.15233      57.49473 
1 1 1 12  -23 22 f 151.892 23.215  29.702    8.2433  36.082    11.388  22.679    11.948  164.745 29.726  127.792 36.760  36.95302       47.27471 
1 1 1 12  -23 23 o 69.012  29.292  1.3855    8.4889  0.0000    0.0000  1.3855    8.4889  ?       ?       69.012  29.292  0.000000       29.29212 
1 1 1 12  -23 24 o 160.237 29.094  34.305    10.841  66.043    20.603  22.154    12.748  214.781 41.232  125.269 38.464  89.51198       56.38765 
1 1 1 12  -23 25 o 270.070 20.266  92.277    13.117  102.594   16.778  76.057    21.038  281.610 24.935  231.446 39.038  50.16315       46.32199 
1 1 1 12  -23 26 o 151.472 26.592  30.505    9.3697  32.516    11.763  27.015    15.498  153.073 32.816  134.801 42.572  18.27194       53.75191 
1 1 1 12  -23 27 o 262.570 22.544  88.489    14.153  88.489    14.153  0.0000    0.0000  262.570 22.544  ?       ?       0.000000       22.54390 
1 1 1 12  -22 0  o 367.365 19.515  167.200   17.245  169.967   22.508  163.266   26.836  367.076 25.558  355.768 31.572  11.30804       40.62011 
1 1 1 12  -22 1  o 116.950 27.113  17.862    7.5058  24.630    8.9583  1.9165    13.750  137.500 27.940  87.148  37.145  50.35223       46.48020 
1 1 1 12  -22 2  o 442.858 22.306  243.899   23.772  244.902   37.913  243.249   30.515  433.279 36.586  437.860 29.030  -4.580811      46.70443 
1 1 1 12  -22 3  o 338.839 16.943  141.057   13.816  138.804   24.011  142.173   16.893  329.781 30.504  338.708 20.758  -8.927429      36.89704 
1 1 1 12  -22 4  o 240.598 15.594  71.040    9.0093  44.404    15.016  86.021    11.261  183.428 35.188  264.236 17.756  -80.80786      39.41446 
1 1 1 12  -22 5  o 538.036 23.089  359.370   29.921  359.771   42.309  358.969   42.321  530.620 33.193  529.983 33.243  0.6372681      46.97778 
1 1 1 12  -22 6  o 348.644 18.927  149.710   15.872  156.121   20.351  139.756   25.358  353.961 23.956  330.683 32.169  23.27765       40.10905 
1 1 1 12  -22 7  o 101.445 30.227  13.186    7.9565  13.186    7.9565  0.0000    0.0000  101.445 30.227  ?       ?       0.000000       30.22747 
1 1 1 12  -22 8  o 523.882 28.774  345.247   36.253  378.225   51.407  312.620   51.133  538.676 39.811  485.481 44.108  53.19519       59.41693 
1 1 1 12  -22 9  o 171.336 21.154  36.695    8.5645  23.494    12.005  50.376    12.222  133.145 36.340  199.614 25.976  -66.46959      44.66961 
1 1 1 12  -22 10 o 369.055 32.600  173.809   28.748  0.0000    0.0000  173.809   28.748  ?       ?       369.055 32.600  0.000000       32.60047 
1 1 1 12  -22 11 o 246.508 20.581  75.321    12.136  103.724   17.756  50.416    16.627  287.530 25.855  195.584 36.556  91.94656       44.77489 
1 1 1 12  -22 12 o 226.982 20.659  63.965    11.197  55.901    15.749  72.207    15.922  207.874 32.440  238.571 28.187  -30.69666      42.97568 
1 1 1 12  -22 13 o 89.507  33.749  7.9532    9.9427  7.9532    9.9427  0.0000    0.0000  89.507  33.749  ?       ?       0.000000       33.74863 
1 1 1 12  -22 14 o 248.593 17.964  76.192    10.709  94.330    14.203  52.301    16.301  275.548 21.521  199.592 35.111  75.95668       41.18158 
1 1 1 12  -22 15 o 214.710 19.071  57.127    9.7829  65.737    12.797  45.020    15.176  228.982 23.481  184.590 35.340  44.39171       42.42914 
1 1 1 12  -22 16 o 179.779 33.192  42.442    13.876  0.0000    0.0000  42.442    13.876  ?       ?       179.779 33.192  0.000000       33.19220 
1 1 1 12  -22 17 o 514.095 20.646  327.290   25.572  333.339   33.475  318.814   39.628  514.219 27.060  497.604 33.176  16.61566       42.81207 
1 1 1 12  -22 18 o 560.751 22.075  391.264   29.826  375.470   45.502  403.164   39.495  537.015 35.292  563.031 29.155  -26.01624      45.77707 
1 1 1 12  -22 19 o 109.690 26.399  15.740    6.9060  18.311    11.167  14.148    8.7879  117.517 35.985  104.294 31.919  13.22338       48.10104 
1 1 1 12  -22 20 o 274.780 30.087  97.679    19.633  97.679    19.633  0.0000    0.0000  274.780 30.087  ?       ?       0.000000       30.08723 
1 1 1 12  -22 21 o 85.181  29.251  8.7463    7.2632  11.455    9.8853  5.5678    10.707  97.101  34.080  84.833  34.126  12.26874       48.22885 
1 1 1 12  -22 22 o 148.644 24.609  28.571    8.5224  31.348    11.416  25.075    12.809  152.719 31.988  134.432 37.864  18.28722       49.56717 
1 1 1 12  -22 23 o 223.450 23.469  63.679    12.472  0.0000    0.0000  63.679    12.472  ?       ?       223.450 23.469  0.000000       23.46890 
1 1 1 12  -22 24 o 159.892 25.272  33.282    9.4316  42.326    14.500  26.648    12.418  175.187 35.500  137.908 36.667  37.27895       51.03660 
1 1 1 12  -22 25 o 229.818 21.112  66.972    11.583  66.758    14.368  67.369    19.576  226.208 26.830  219.228 38.384  6.979538       46.83154 
1 1 1 12  -22 26 o 226.484 31.826  69.388    16.923  69.388    16.923  0.0000    0.0000  226.484 31.826  ?       ?       0.000000       31.82601 
1 1 1 12  -22 27 o 67.607  27.926  2.6985    7.4032  8.3663    9.1396  -8.1159   12.625  85.958  32.369  68.035  31.663  17.92350       45.27991 
1 1 1 12  -22 28 o 348.817 19.703  153.839   16.525  133.584   26.254  167.129   21.265  309.512 35.793  359.069 24.681  -49.55612      43.47784 
1 1 1 12  -21 0  o 52.297  24.607  -8.1032   7.9806  -8.1032   7.9806  0.0000    0.0000  52.297  24.607  ?       ?       0.000000       24.60671 
1 1 1 12  -21 1  o 167.357 15.848  34.528    6.3270  40.525    8.7425  27.933    9.1682  180.268 20.449  147.450 26.739  32.81894       33.66225 
1 1 1 12  -21 2  o 290.764 14.260  103.287   9.9796  100.514   13.924  106.216   14.311  285.064 20.366  293.080 20.352  -8.016388      28.79183 
1 1 1 12  -21 3  o 343.298 31.341  149.739   25.689  0.0000    0.0000  149.739   25.689  ?       ?       343.298 31.341  0.000000       31.34118 
1 1 1 12  -21 4  o 265.147 19.488  86.740    12.388  94.231    17.497  79.213    17.541  273.862 26.807  249.773 29.668  24.08907       39.98490 
1 1 1 12  -21 5  o 492.543 24.622  301.257   29.186  343.376   46.927  274.688   37.271  516.309 37.912  464.827 33.436  51.48206       50.54983 
1 1 1 12  -21 6  o 269.788 22.130  90.255    14.287  90.255    14.287  0.0000    0.0000  269.788 22.130  ?       ?       0.000000       22.12974 
1 1 1 12  -21 7  f 245.394 15.389  73.692    9.0714  74.286    12.717  73.078    12.943  244.747 21.749  242.552 22.355  2.195007       31.18934 
1 1 1 12  -21 8  o 134.653 22.118  22.878    6.9409  11.321    8.5588  45.081    11.863  96.423  31.744  188.753 26.783  -92.32938      41.53345 
1 1 1 12  -21 9  o 328.428 30.507  136.244   23.912  0.0000    0.0000  136.244   23.912  ?       ?       328.428 30.507  0.000000       30.50674 
1 1 1 12  -21 10 o 300.593 18.713  111.069   13.513  112.902   17.609  108.444   21.075  301.193 24.426  292.826 30.245  8.366211       38.87695 
1 1 1 12  -21 11 o 400.584 20.750  197.714   19.999  202.384   25.775  190.651   31.700  402.670 26.664  386.645 34.316  16.02557       43.45764 
1 1 1 12  -21 12 o 254.787 24.452  81.043    14.857  81.043    14.857  0.0000    0.0000  254.787 24.452  ?       ?       0.000000       24.45245 
1 1 1 12  -21 13 o 261.124 20.447  84.299    12.788  81.804    14.563  92.697    26.722  256.134 23.825  263.773 43.475  -7.639618      49.57546 
1 1 1 12  -21 14 f 153.905 19.642  29.533    7.1322  21.627    9.2839  40.919    11.141  128.755 30.363  179.558 26.495  -50.80226      40.29809 
1 1 1 12  -21 15 o 360.901 23.488  161.896   20.354  199.112   40.223  149.087   23.598  387.400 43.773  343.838 28.689  43.56253       52.33659 
1 1 1 12  -21 16 o 417.160 21.289  215.201   21.369  201.555   33.047  225.007   28.015  395.806 34.942  423.212 27.569  -27.40631      44.50800 
1 1 1 12  -21 17 o 256.280 16.738  80.739    10.299  99.206    14.836  63.558    14.310  282.457 21.927  223.911 27.017  58.54663       34.79508 
1 1 1 12  -21 18 o 82.102  28.343  7.8425    6.8225  5.5199    10.130  9.7704    9.2295  84.152  33.413  92.487  32.888  -8.335526      46.88305 
1 1 1 12  -21 19 o 271.586 23.085  92.338    14.993  92.338    14.993  0.0000    0.0000  271.586 23.085  ?       ?       0.000000       23.08480 
1 1 1 12  -21 20 o 232.217 19.824  67.104    11.008  83.869    16.217  52.780    14.990  256.931 26.525  200.901 31.977  56.03062       41.54669 
1 1 1 12  -21 21 o 172.087 22.066  37.426    8.9569  48.607    12.800  26.696    12.538  193.996 28.151  140.089 36.656  53.90759       46.21834 
1 1 1 12  -21 22 o 188.868 26.020  45.846    11.549  0.0000    0.0000  45.846    11.549  ?       ?       188.868 26.020  0.000000       26.01984 
1 1 1 12  -21 23 o 165.951 23.976  35.334    9.3277  43.834    12.900  26.020    13.503  182.195 30.398  136.691 39.003  45.50433       49.45007 
1 1 1 12  -21 24 o 141.516 28.473  26.600    9.3905  -12.0402  17.691  41.757    11.080  79.598  37.190  179.190 26.403  -99.59233      45.60902 
1 1 1 12  -21 25 o 193.106 27.893  48.957    12.627  48.957    12.627  0.0000    0.0000  193.106 27.893  ?       ?       0.000000       27.89309 
1 1 1 12  -21 26 o 252.541 22.654  81.385    13.665  92.228    18.261  67.584    20.601  264.513 29.074  217.546 40.721  46.96722       50.03515 
1 1 1 12  -21 27 o 169.358 22.481  37.020    8.9650  34.815    10.728  42.123    16.321  161.051 28.642  169.762 40.407  -8.710770      49.52933 
1 1 1 12  -21 28 o 115.566 35.540  18.884    10.878  0.0000    0.0000  18.884    10.878  ?       ?       115.566 35.540  0.000000       35.53989 
1 1 1 12  -20 0  o 132.252 20.725  22.009    6.3999  15.625    8.3213  31.253    10.014  109.756 30.374  156.148 27.570  -46.39151      41.02072 
1 1 1 12  -20 1  o 324.368 18.371  129.262   14.327  132.692   18.298  123.826   23.034  326.929 23.336  312.515 30.935  14.41458       38.75005 
1 1 1 12  -20 2  o 194.062 30.690  48.242    13.901  0.0000    0.0000  48.242    13.901  ?       ?       194.062 30.690  0.000000       30.69005 
1 1 1 12  -20 3  o 258.476 16.856  81.891    10.461  73.273    14.048  92.617    15.673  242.412 24.333  272.898 24.034  -30.48616      34.20132 
1 1 1 12  -20 4  o 168.351 17.422  34.963    6.9788  41.153    9.0250  25.757    11.006  181.994 20.921  140.525 33.007  41.46809       39.07896 
1 1 1 12  -20 5  o 303.065 23.662  113.797   17.176  113.797   17.176  0.0000    0.0000  303.065 23.662  ?       ?       0.000000       23.66224 
1 1 1 12  -20 6  o 308.040 20.429  116.741   15.107  98.020    21.150  136.240   21.585  278.246 32.071  330.533 27.293  -52.28732      42.11268 
1 1 1 12  -20 7  o 370.390 22.476  169.125   20.004  127.826   27.934  212.593   28.659  315.903 37.349  412.707 28.946  -96.80423      47.25281 
1 1 1 12  -20 8  f 457.905 28.060  260.926   30.871  0.0000    0.0000  260.926   30.871  ?       ?       457.905 28.060  0.000000       28.06027 
1 1 1 12  -20 9  o 312.678 16.810  119.509   12.643  118.255   18.078  120.710   17.688  308.898 24.441  312.368 23.629  -3.470062      33.99578 
1 1 1 12  -20 10 o 690.597 28.751  593.302   47.831  553.186   67.548  633.646   67.739  654.981 42.954  704.090 40.015  -49.10919      58.70506 
1 1 1 12  -20 11 o 329.776 17.071  132.982   13.545  137.055   16.789  125.389   22.923  333.734 20.943  315.815 30.441  17.91922       36.94990 
1 1 1 12  -20 12 f 702.073 35.824  624.276   60.520  624.276   60.520  0.0000    0.0000  702.073 35.824  ?       ?       0.000000       35.82401 
1 1 1 12  -20 13 o 201.194 16.867  49.722    8.1175  73.256    12.586  32.958    10.622  243.292 21.653  160.623 28.433  82.66905       35.73919 
1 1 1 12  -20 14 o 134.417 22.224  22.786    6.9602  23.108    9.5429  22.419    10.174  133.468 30.310  131.103 32.346  2.365128       44.32722 
1 1 1 12  -20 15 o 417.310 26.405  217.056   26.466  0.0000    0.0000  217.056   26.466  ?       ?       417.310 26.405  0.000000       26.40476 
1 1 1 12  -20 16 o 205.141 15.461  51.609    7.6010  46.831    10.165  57.671    11.448  193.734 22.129  215.162 22.365  -21.42766      31.46257 
1 1 1 12  -20 17 o 303.753 16.952  113.182   12.382  100.223   17.089  127.505   17.965  282.993 25.278  320.210 23.401  -37.21680      34.44677 
1 1 1 12  -20 18 o 398.894 34.679  204.500   33.065  204.500   33.065  0.0000    0.0000  398.894 34.679  ?       ?       0.000000       34.67850 
1 1 1 12  -20 19 o 303.526 21.246  114.308   15.470  119.645   21.582  108.666   22.188  306.806 29.500  290.927 32.125  15.87872       43.61473 
1 1 1 12  -20 20 o 282.391 20.641  99.006    13.975  95.537    16.164  109.275   27.812  275.810 24.531  285.468 41.576  -9.658539      48.27329 
1 1 1 12  -20 21 o 209.214 31.714  57.008    15.517  0.0000    0.0000  57.008    15.517  ?       ?       209.214 31.714  0.000000       31.71352 
1 1 1 12  -20 22 o 155.090 21.646  30.430    7.8842  38.385    14.185  26.874    9.4841  168.743 35.922  143.311 28.416  25.43193       45.80259 
1 1 1 12  -20 23 o 427.583 25.942  231.928   26.654  254.097   37.548  209.410   37.843  438.275 35.798  392.987 40.464  45.28754       54.02621 
1 1 1 12  -20 24 o 195.914 25.323  49.314    11.697  49.314    11.697  0.0000    0.0000  195.914 25.323  ?       ?       0.000000       25.32305 
1 1 1 12  -20 25 o 93.706  29.812  11.398    7.5879  16.565    11.611  7.5458    10.025  111.428 36.985  86.925  33.612  24.50282       49.97665 
1 1 1 12  -20 26 o 107.352 33.769  15.547    9.7605  28.431    15.211  6.5291    12.726  140.179 41.801  90.345  36.888  49.83352       55.74989 
1 1 1 12  -20 27 f 84.758  35.940  3.5251    12.758  0.0000    0.0000  3.5251    12.758  ?       ?       84.758  35.940  0.000000       35.94014 
1 1 1 12  -20 28 o 89.515  29.324  10.484    7.3072  8.1520    10.414  12.746    10.256  87.860  34.179  98.839  34.711  -10.97916      48.71443 
1 1 1 12  -20 29 o 82.682  32.489  6.8420    9.4874  6.4159    14.522  7.1593    12.532  92.169  38.672  89.601  36.597  2.567436       53.24357 
1 1 1 12  -19 0  o 467.094 25.805  270.945   28.987  261.336   40.932  280.613   41.056  451.516 37.899  468.901 36.556  -17.38531      52.65635 
1 1 1 12  -19 1  o 204.694 25.558  52.520    12.356  0.0000    0.0000  52.520    12.356  ?       ?       204.694 25.558  0.000000       25.55789 
1 1 1 12  -19 2  o 435.629 18.118  232.047   19.013  246.464   29.054  221.249   25.145  445.490 27.143  423.022 24.729  22.46835       36.71851 
1 1 1 12  -19 3  o 476.141 20.777  278.030   23.826  276.110   33.681  279.954   33.708  470.621 29.797  473.993 29.605  -3.372620      42.00354 
1 1 1 12  -19 4  o 248.439 27.554  77.140    16.249  77.140    16.249  0.0000    0.0000  248.439 27.554  ?       ?       0.000000       27.55363 
1 1 1 12  -19 5  o 193.682 15.747  45.918    7.2995  43.416    12.425  47.236    9.0203  185.333 28.696  195.787 19.336  -10.45352      34.60236 
1 1 1 12  -19 6  o 666.078 29.575  550.464   47.441  379.914   66.356  728.792   67.852  538.140 51.710  760.847 37.050  -222.7075      63.61340 
1 1 1 12  -19 7  o 270.747 28.166  91.443    18.142  0.0000    0.0000  91.443    18.142  ?       ?       270.747 28.166  0.000000       28.16573 
1 1 1 12  -19 8  o 235.937 19.125  68.341    10.801  73.620    15.284  63.076    15.264  243.147 26.464  224.181 28.873  18.96570       39.16644 
1 1 1 12  -19 9  o 318.981 20.606  124.842   15.784  136.681   22.386  113.139   22.258  331.543 28.236  300.457 31.135  31.08560       42.03190 
1 1 1 12  -19 10 o 188.854 18.635  43.902    8.3859  46.423    11.357  40.881    12.435  192.823 24.983  179.506 29.733  13.31674       38.83611 
1 1 1 12  -19 11 o 105.528 33.728  13.700    9.7029  13.700    9.7029  0.0000    0.0000  105.528 33.728  ?       ?       0.000000       33.72765 
1 1 1 12  -19 12 o 416.304 20.696  212.481   20.735  301.047   37.792  174.337   24.802  490.682 32.078  374.687 27.612  115.9951       42.32517 
1 1 1 12  -19 13 o 247.286 15.477  74.668    9.1937  70.900    16.828  76.271    10.977  237.212 30.059  249.363 18.362  -12.15173      35.22318 
1 1 1 12  -19 14 o 245.411 22.246  74.482    13.037  0.0000    0.0000  74.482    13.037  ?       ?       245.411 22.246  0.000000       22.24621 
1 1 1 12  -19 15 o 67.787  25.599  4.1960    5.7258  3.6769    8.2707  4.6738    7.9348  75.071  30.064  76.445  29.808  -1.374138      42.33576 
1 1 1 12  -19 16 o 260.700 16.401  83.195    10.270  84.444    14.188  81.820    14.887  261.011 22.742  256.409 24.340  4.601837       33.31118 
1 1 1 12  -19 17 o 192.438 29.475  47.219    13.258  47.219    13.258  0.0000    0.0000  192.438 29.475  ?       ?       0.000000       29.47489 
1 1 1 12  -19 18 o 263.266 20.370  85.665    12.846  86.136    17.797  85.153    18.563  261.051 28.711  258.905 30.268  2.145966       41.71904 
1 1 1 12  -19 19 o 78.836  27.520  7.0406    6.4407  5.4126    8.4702  9.2722    9.9169  79.525  30.856  92.846  33.947  -13.32074      45.87524 
1 1 1 12  -19 20 o 263.283 25.994  87.267    16.307  0.0000    0.0000  87.267    16.307  ?       ?       263.283 25.994  0.000000       25.99417 
1 1 1 12  -19 21 o 306.867 17.485  115.915   12.900  126.440   18.811  106.570   17.724  317.541 24.732  291.040 25.482  26.50101       35.51071 
1 1 1 12  -19 22 o 521.873 22.709  339.395   28.543  380.017   40.666  299.951   40.072  544.991 31.036  480.551 34.775  64.43985       46.61023 
1 1 1 12  -19 23 o 349.866 26.902  155.483   22.549  157.215   27.655  152.047   38.947  347.258 33.399  326.278 51.121  20.98004       61.06442 
1 1 1 12  -19 24 o 470.520 23.717  278.618   26.854  277.775   29.662  282.447   63.229  467.554 26.385  425.284 63.527  42.26971       68.78854 
1 1 1 12  -19 25 o 248.131 17.048  76.372    10.150  74.011    14.727  78.508    14.010  240.172 25.802  248.589 23.628  -8.417450      34.98618 
1 1 1 12  -19 26 o 225.400 31.474  67.617    16.661  0.0000    0.0000  67.617    16.661  ?       ?       225.400 31.474  0.000000       31.47355 
1 1 1 12  -19 27 o 185.040 19.467  43.249    8.5663  40.380    10.167  50.273    15.906  176.491 24.522  190.469 35.908  -13.97804      43.48197 
1 1 1 12  -19 28 o 79.466  29.510  7.0307    7.5430  5.6244    9.8688  9.0066    11.698  81.419  32.759  92.478  36.154  -11.05944      48.78753 
1 1 1 12  -19 29 o 115.325 27.270  18.046    7.4725  14.544    9.1740  24.948    12.881  102.986 32.782  130.728 38.334  -27.74248      50.44011 
1 1 1 12  -19 30 f 68.681  28.550  2.7181    7.8056  4.7870    8.2312  -15.7528  24.594  74.704  29.966  89.061  42.288  -14.35650      51.82891 
1 1 1 12  -18 0  o 136.814 22.270  23.514    7.1032  0.0000    0.0000  23.514    7.1032  ?       ?       136.814 22.270  0.000000       22.27043 
1 1 1 12  -18 1  o 511.551 20.506  320.368   25.274  316.183   33.282  326.069   38.843  505.440 27.377  511.215 31.627  -5.774536      41.83060 
1 1 1 12  -18 2  o 595.174 24.213  435.432   34.719  392.473   48.962  478.880   49.240  558.627 36.504  619.477 33.043  -60.85052      49.23848 
1 1 1 12  -18 3  o 327.629 23.957  132.271   18.819  132.271   18.819  0.0000    0.0000  327.629 23.957  ?       ?       0.000000       23.95735 
1 1 1 12  -18 4  o 300.420 14.080  109.752   10.184  93.336    13.959  128.435   14.891  275.664 21.135  324.078 19.117  -48.41339      28.49870 
1 1 1 12  -18 5  o 253.409 14.563  78.192    8.8717  64.546    11.410  99.058    14.109  229.042 20.863  284.171 20.707  -55.12914      29.39428 
1 1 1 12  -18 6  o 216.472 17.053  57.325    8.8402  60.093    14.052  55.512    11.373  219.533 27.086  211.937 22.574  7.595230       35.25983 
1 1 1 12  -18 7  o 75.913  26.672  6.2728    6.0560  1.5796    11.274  8.1762    7.1798  81.100  34.054  84.868  29.084  -3.768471      44.78358 
1 1 1 12  -18 8  o 265.975 15.595  86.200    9.9700  83.481    13.934  89.054    14.272  260.438 22.377  269.098 22.164  -8.659302      31.49589 
1 1 1 12  -18 9  o 529.125 22.046  342.640   28.101  375.826   39.965  310.187   39.521  550.976 30.159  499.171 32.979  51.80515       44.69029 
1 1 1 12  -18 10 o 637.940 32.011  505.205   49.143  505.205   49.143  0.0000    0.0000  637.940 32.011  ?       ?       0.000000       32.01064 
1 1 1 12  -18 11 o 502.307 18.514  307.696   22.414  326.208   29.688  283.159   34.180  515.484 23.921  477.979 29.768  37.50510       38.18785 
1 1 1 12  -18 12 o 668.714 30.201  554.060   48.631  564.523   77.819  547.356   62.294  661.311 49.091  658.787 39.346  2.523621       62.91346 
1 1 1 12  -18 13 o 255.135 27.483  81.093    16.661  0.0000    0.0000  81.093    16.661  ?       ?       255.135 27.483  0.000000       27.48275 
1 1 1 12  -18 14 o 248.727 20.198  76.047    12.024  83.645    14.058  55.343    23.207  260.367 22.588  203.635 47.994  56.73174       53.04424 
1 1 1 12  -18 15 o 549.924 25.029  372.837   33.142  331.179   52.503  400.432   42.732  507.812 43.236  566.624 31.360  -58.81171      53.41139 
1 1 1 12  -18 16 o 143.566 32.093  26.674    10.844  26.674    10.844  0.0000    0.0000  143.566 32.093  ?       ?       0.000000       32.09322 
1 1 1 12  -18 17 o 237.553 19.530  69.488    11.102  68.348    12.389  74.135    25.018  234.938 22.102  235.997 45.560  -1.059174      50.63781 
1 1 1 12  -18 18 o 411.134 19.239  207.400   19.043  221.315   26.707  193.009   27.160  421.783 26.359  392.622 28.855  29.16171       39.08251 
1 1 1 12  -18 19 f 288.367 30.262  105.273   20.754  0.0000    0.0000  105.273   20.754  ?       ?       288.367 30.262  0.000000       30.26163 
1 1 1 12  -18 20 o 317.672 21.116  124.855   16.103  134.295   33.901  122.105   18.299  316.225 45.732  312.863 24.420  3.361450       51.84367 
1 1 1 12  -18 21 o 142.110 20.821  25.398    6.9316  16.494    11.460  30.535    8.7042  113.718 36.685  155.154 24.012  -41.43562      43.84502 
1 1 1 12  -18 22 o 71.105  29.060  2.7778    7.9070  3.9538    10.588  1.2952    11.889  82.106  33.600  81.073  34.547  1.032585       48.19221 
1 1 1 12  -18 23 o 71.415  31.179  -0.9839   10.153  -0.9839   10.153  0.0000    0.0000  71.415  31.179  ?       ?       0.000000       31.17888 
1 1 1 12  -18 24 f 183.786 23.785  42.919    10.306  44.582    14.293  41.119    14.875  183.137 33.563  174.327 36.515  8.809723       49.59647 
1 1 1 12  -18 25 o 165.770 22.912  35.024    8.9246  23.860    11.535  51.674    14.087  132.197 35.427  198.433 30.369  -66.23595      46.66164 
1 1 1 12  -18 26 o 119.450 36.925  19.499    11.725  0.0000    0.0000  19.499    11.725  ?       ?       119.450 36.925  0.000000       36.92519 
1 1 1 12  -18 27 o 93.614  27.900  11.573    6.7779  18.946    9.0829  2.3078    10.182  117.886 31.367  76.101  32.181  41.78459       44.93857 
1 1 1 12  -18 28 o 64.298  26.980  1.6551    7.0687  8.8105    9.2722  -8.2737   10.922  87.824  32.698  62.635  29.250  25.18851       43.87206 
1 1 1 12  -18 29 o 129.901 29.310  23.038    8.9726  23.038    8.9726  0.0000    0.0000  129.901 29.310  ?       ?       0.000000       29.30963 
1 1 1 12  -18 30 o 87.480  29.542  9.9364    7.4042  9.0038    9.7914  11.182    11.316  88.260  33.443  95.665  36.018  -7.404785      49.15001 
1 1 1 12  -17 0  o 519.356 21.817  330.310   27.295  395.892   38.968  267.147   38.243  565.825 28.620  461.938 34.542  103.8867       44.85756 
1 1 1 12  -17 1  o 419.109 23.676  215.695   23.859  205.041   33.705  226.397   33.779  404.611 34.843  426.027 33.102  -21.41574      48.06019 
1 1 1 12  -17 2  f 191.025 21.476  45.076    9.7328  36.733    12.584  57.495    15.354  169.804 31.867  213.842 30.613  -44.03818      44.18878 
1 1 1 12  -17 3  o 226.903 18.427  63.034    10.007  60.203    11.526  71.702    20.170  221.071 21.882  237.695 36.297  -16.62387      42.38301 
1 1 1 12  -17 4  o 190.908 17.151  44.628    7.8208  43.890    9.6635  46.031    13.315  188.518 21.624  191.281 29.803  -2.763336      36.82092 
1 1 1 12  -17 5  o 561.220 29.441  388.247   39.751  318.453   56.011  459.075   56.424  500.100 46.940  605.907 38.776  -105.8071      60.88452 
1 1 1 12  -17 6  o 809.966 45.636  828.720   88.878  0.0000    0.0000  828.720   88.878  ?       ?       809.966 45.636  0.000000       45.63615 
1 1 1 12  -17 7  o 140.632 17.464  24.386    5.8021  16.878    7.6104  34.807    8.9661  115.074 27.724  167.426 22.772  -52.35275      35.87708 
1 1 1 12  -17 8  o 517.346 22.246  326.985   27.721  324.837   39.211  329.132   39.195  512.452 31.852  515.931 31.619  -3.478943      44.88069 
1 1 1 12  -17 9  o 396.410 32.855  195.217   31.161  195.217   31.161  0.0000    0.0000  396.410 32.855  ?       ?       0.000000       32.85477 
1 1 1 12  -17 10 o 454.408 21.221  252.194   23.216  295.866   29.970  186.656   36.713  491.070 25.365  384.780 40.110  106.2893       47.45685 
1 1 1 12  -17 11 o 705.451 26.759  611.101   45.492  658.947   69.863  575.880   59.941  725.064 40.066  679.752 36.661  45.31207       54.30766 
1 1 1 12  -17 12 o 416.326 25.888  213.243   25.891  0.0000    0.0000  213.243   25.891  ?       ?       416.326 25.888  0.000000       25.88752 
1 1 1 12  -17 13 o 669.942 27.957  552.971   45.119  548.938   63.885  556.984   63.731  660.390 40.261  665.503 39.849  -5.113525      56.64707 
1 1 1 12  -17 14 o 563.741 20.079  388.074   27.284  372.526   38.633  403.546   38.537  548.792 29.265  571.817 28.000  -23.02557      40.50241 
1 1 1 12  -17 15 f 590.212 30.116  431.973   42.771  444.184   49.215  394.288   86.456  596.161 34.340  535.568 68.426  60.59296       76.55907 
1 1 1 12  -17 16 o 469.584 24.824  271.685   28.043  271.685   28.043  0.0000    0.0000  469.584 24.824  ?       ?       0.000000       24.82405 
1 1 1 12  -17 17 o 168.625 16.422  34.933    6.6008  27.438    9.7921  41.176    8.9363  146.507 28.712  182.352 20.662  -35.84489      35.37357 
1 1 1 12  -17 18 o 281.290 18.796  97.085    12.691  112.051   20.968  88.432    15.943  298.943 29.435  266.707 25.053  32.23563       38.65319 
1 1 1 12  -17 19 o 379.408 22.491  177.670   20.509  0.0000    0.0000  177.670   20.509  ?       ?       379.408 22.491  0.000000       22.49110 
1 1 1 12  -17 20 o 75.567  28.170  5.5874    6.8859  -0.7973   10.163  11.007    9.3627  72.420  31.410  96.712  33.210  -24.29218      45.71118 
1 1 1 12  -17 21 f 213.729 20.036  56.637    10.218  56.928    12.011  55.874    19.436  213.165 23.743  204.362 40.824  8.802841       47.22608 
1 1 1 12  -17 22 f 117.578 33.950  18.128    10.173  18.128    10.173  0.0000    0.0000  117.578 33.950  ?       ?       0.000000       33.95042 
1 1 1 12  -17 23 o 341.245 17.882  143.456   14.681  149.752   17.792  130.023   25.986  347.213 21.327  316.260 34.599  30.95343       40.64393 
1 1 1 12  -17 24 o 138.576 24.771  24.706    7.9832  33.237    12.502  18.834    10.373  157.814 33.831  118.969 34.261  38.84414       48.14954 
1 1 1 12  -17 25 o 142.054 37.331  27.658    12.968  0.0000    0.0000  27.658    12.968  ?       ?       142.054 37.331  0.000000       37.33138 
1 1 1 12  -17 26 o 238.723 18.356  70.981    10.498  72.992    13.031  67.262    17.722  240.158 22.745  224.470 33.746  15.68785       40.69547 
1 1 1 12  -17 27 o 127.047 23.155  20.947    6.8406  25.230    9.2302  15.729    10.189  137.491 28.734  108.332 34.555  29.15854       44.94137 
1 1 1 12  -17 28 o 63.086  27.598  -0.6356   7.9902  -0.6356   7.9902  0.0000    0.0000  63.086  27.598  ?       ?       0.000000       27.59846 
1 1 1 12  -17 29 o 152.698 22.645  30.206    8.0954  23.070    9.9509  44.173    13.921  129.002 32.085  178.902 33.461  -49.90019      46.35826 
1 1 1 12  -17 30 o 234.236 21.912  70.522    12.247  79.626    16.165  58.255    18.765  244.602 27.871  198.989 40.441  45.61319       49.11455 
1 1 1 12  -17 31 o 151.073 38.898  33.897    14.272  0.0000    0.0000  33.897    14.272  ?       ?       151.073 38.898  0.000000       38.89782 
1 1 1 12  -16 0  o 379.601 17.688  175.526   16.166  169.317   19.521  189.080   28.841  371.930 21.836  390.521 30.841  -18.59131      37.78816 
1 1 1 12  -16 1  o 331.970 16.298  134.082   13.022  153.835   18.598  115.086   18.238  354.579 21.832  305.825 24.918  48.75421       33.12877 
1 1 1 12  -16 2  o 237.215 18.130  68.756    10.304  68.756    10.304  0.0000    0.0000  237.215 18.130  ?       ?       0.000000       18.13020 
1 1 1 12  -16 3  o 750.462 27.351  690.295   49.472  657.204   65.112  735.490   76.092  727.565 37.192  767.383 41.224  -39.81750      55.52159 
1 1 1 12  -16 4  o 134.611 18.831  22.433    5.9526  11.899    8.6034  32.107    8.2446  99.348  31.760  160.975 21.772  -61.62704      38.50600 
1 1 1 12  -16 5  o 460.274 27.409  260.021   30.319  0.0000    0.0000  260.021   30.319  ?       ?       460.274 27.409  0.000000       27.40865 
1 1 1 12  -16 6  o 193.033 16.952  45.548    7.8201  38.301    10.009  56.905    12.529  175.620 24.254  214.623 24.626  -39.00304      34.56413 
1 1 1 12  -16 7  o 748.999 33.353  691.611   60.160  679.323   77.143  710.684   96.109  736.924 43.554  747.143 53.639  -10.21930      69.09503 
1 1 1 12  -16 8  o 471.914 28.174  273.494   31.953  273.494   31.953  0.0000    0.0000  471.914 28.174  ?       ?       0.000000       28.17439 
1 1 1 12  -16 9  o 424.912 20.223  220.015   20.686  266.662   29.788  176.566   28.749  466.364 26.567  377.806 31.814  88.55811       41.44782 
1 1 1 12  -16 10 o 486.566 23.347  289.262   27.345  277.864   34.932  307.302   43.945  474.797 30.638  497.166 36.875  -22.36920      47.94199 
1 1 1 12  -16 11 o 595.648 34.051  438.975   48.762  0.0000    0.0000  438.975   48.762  ?       ?       595.648 34.051  0.000000       34.05089 
1 1 1 12  -16 12 o 493.998 26.453  299.470   31.433  310.664   44.430  288.254   44.477  499.281 37.125  480.191 38.693  19.08951       53.62292 
1 1 1 12  -16 13 o 352.403 19.256  151.509   16.320  138.101   20.651  173.811   26.634  334.986 25.732  374.922 29.667  -39.93665      39.27193 
1 1 1 12  -16 14 o 204.986 16.541  51.357    8.1166  44.307    12.465  56.547    10.694  187.921 28.357  214.402 20.927  -26.48137      35.24295 
1 1 1 12  -16 15 o 312.087 22.097  119.527   16.541  119.527   16.541  0.0000    0.0000  312.087 22.097  ?       ?       0.000000       22.09707 
1 1 1 12  -16 16 o 264.948 16.715  85.686    10.637  72.314    16.863  94.523    13.709  240.315 29.696  277.556 20.605  -37.24139      36.14471 
1 1 1 12  -16 17 o 681.747 35.227  582.190   57.784  566.007   81.599  598.469   81.839  658.601 51.734  678.676 50.306  -20.07544      72.16031 
1 1 1 12  -16 18 o 401.531 27.300  199.956   26.307  0.0000    0.0000  199.956   26.307  ?       ?       401.531 27.300  0.000000       27.29976 
1 1 1 12  -16 19 f 138.762 24.375  24.367    7.8678  26.101    11.577  22.879    10.725  141.531 34.255  132.642 33.491  8.889236       47.90681 
1 1 1 12  -16 20 o 370.111 18.557  167.917   16.528  154.099   23.179  182.212   23.576  351.284 27.551  382.976 25.646  -31.69156      37.64033 
1 1 1 12  -16 21 o 451.499 24.531  253.087   26.640  253.087   26.640  0.0000    0.0000  451.499 24.531  ?       ?       0.000000       24.53147 
1 1 1 12  -16 22 o 367.844 20.269  167.031   17.930  163.031   28.071  169.787   23.304  357.036 32.937  368.075 26.400  -11.03864      42.21179 
1 1 1 12  -16 23 o 323.838 17.469  128.989   13.607  136.091   19.230  121.867   19.257  329.837 24.320  311.324 25.854  18.51303       35.49528 
1 1 1 12  -16 24 o 125.442 35.896  21.009    11.421  0.0000    0.0000  21.009    11.421  ?       ?       125.442 35.896  0.000000       35.89569 
1 1 1 12  -16 25 o 51.473  23.527  -3.9576   6.5331  -0.3164   8.5166  -9.1640   10.184  66.524  28.804  59.838  28.041  6.685562       40.19902 
1 1 1 12  -16 26 o 142.205 23.713  26.012    7.8547  38.617    11.802  15.991    10.524  171.423 29.587  110.121 35.118  61.30187       45.91979 
1 1 1 12  -16 27 o 229.926 28.964  69.113    15.722  69.113    15.722  0.0000    0.0000  229.926 28.964  ?       ?       0.000000       28.96362 
1 1 1 12  -16 28 o 183.953 18.100  42.479    7.9345  37.062    9.3155  56.795    15.144  169.551 23.379  205.771 31.484  -36.22021      39.21533 
1 1 1 12  -16 29 o 231.394 20.176  67.802    11.159  67.483    15.532  68.143    16.042  225.283 29.247  225.737 30.191  -0.4538422     42.03471 
1 1 1 12  -16 30 o 131.427 37.533  25.093    12.499  0.0000    0.0000  25.093    12.499  ?       ?       131.427 37.533  0.000000       37.53250 
1 1 1 12  -16 31 o 135.443 29.822  25.361    9.4871  25.446    10.579  25.008    21.443  133.973 32.941  128.291 49.276  5.682083       59.27296 
1 1 1 12  -15 0  o 705.678 29.377  611.637   49.940  535.113   70.458  688.892   70.794  652.421 45.008  743.880 39.562  -91.45905      59.92395 
1 1 1 12  -15 1  o 204.107 26.331  51.700    12.673  51.700    12.673  0.0000    0.0000  204.107 26.331  ?       ?       0.000000       26.33081 
1 1 1 12  -15 2  o 315.007 15.892  120.585   12.047  119.211   17.049  121.955   17.024  312.106 22.783  315.754 22.479  -3.647369      32.00613 
1 1 1 12  -15 3  o 683.562 34.362  576.072   56.526  476.123   79.800  676.723   80.080  611.492 54.629  735.466 45.320  -123.9739      70.98086 
1 1 1 12  -15 4  o 216.991 21.060  57.758    10.894  0.0000    0.0000  57.758    10.894  ?       ?       216.991 21.060  0.000000       21.05975 
1 1 1 12  -15 5  o 539.720 20.858  354.511   27.127  339.400   35.701  375.153   41.726  526.300 28.201  552.433 31.415  -26.13287      42.21598 
1 1 1 12  -15 6  o 178.402 16.935  38.930    7.2067  28.510    10.961  46.865    9.5647  149.858 31.307  195.344 20.590  -45.48550      37.47129 
1 1 1 12  -15 7  o 512.134 38.914  325.674   47.753  325.674   47.753  0.0000    0.0000  512.134 38.914  ?       ?       0.000000       38.91350 
1 1 1 12  -15 8  o 274.483 14.279  91.476    9.4298  123.285   13.002  56.179    13.697  318.425 16.974  212.835 27.282  105.5901       32.13190 
1 1 1 12  -15 9  o 819.776 31.087  824.650   61.413  872.508   86.876  776.845   86.828  837.028 43.136  788.131 45.831  48.89777       62.93815 
1 1 1 12  -15 10 o 333.491 23.594  136.109   18.873  115.917   32.458  146.423   23.198  301.716 46.014  345.002 28.095  -43.28638      53.91281 
1 1 1 12  -15 11 o 486.819 29.873  291.350   34.941  0.0000    0.0000  291.350   34.941  ?       ?       486.819 29.873  0.000000       29.87335 
1 1 1 12  -15 12 o 215.452 16.250  56.605    8.3903  64.294    13.580  51.857    10.671  228.227 25.058  205.288 21.866  22.93848       33.25703 
1 1 1 12  -15 13 o 521.023 21.765  331.080   27.317  329.482   38.575  332.688   38.690  517.040 31.046  519.579 30.984  -2.539124      43.86175 
1 1 1 12  -15 14 o 303.516 21.410  112.738   15.588  112.738   15.588  0.0000    0.0000  303.516 21.410  ?       ?       0.000000       21.41026 
1 1 1 12  -15 15 o 387.748 17.608  183.047   16.440  179.848   19.780  190.192   29.564  383.549 21.447  391.652 31.533  -8.103333      38.13528 
1 1 1 12  -15 16 o 289.728 17.180  102.372   11.963  100.234   15.260  105.783   19.271  285.678 22.302  292.217 27.644  -6.539612      35.51859 
1 1 1 12  -15 17 o 392.338 25.035  189.517   23.590  0.0000    0.0000  189.517   23.590  ?       ?       392.338 25.035  0.000000       25.03525 
1 1 1 12  -15 18 o 387.332 20.140  183.654   18.769  184.191   23.880  182.785   30.358  386.206 25.759  381.891 33.258  4.314087       42.06664 
1 1 1 12  -15 19 o 193.577 15.378  45.847    7.1277  46.697    10.068  44.992    10.092  194.073 21.868  190.333 22.391  3.739716       31.29831 
1 1 1 12  -15 20 o 357.145 24.006  157.715   20.579  157.715   20.579  0.0000    0.0000  357.145 24.006  ?       ?       0.000000       24.00625 
1 1 1 12  -15 21 o 378.551 19.869  176.115   18.095  171.185   28.421  179.476   23.466  367.883 32.328  379.891 25.738  -12.00763      41.32218 
1 1 1 12  -15 22 o 440.548 25.003  241.518   26.483  242.058   37.179  240.961   37.734  434.354 35.771  432.883 36.444  1.471252       51.06629 
1 1 1 12  -15 23 o 221.068 29.714  62.547    15.457  0.0000    0.0000  62.547    15.457  ?       ?       221.068 29.714  0.000000       29.71380 
1 1 1 12  -15 24 o 83.620  27.269  8.5677    6.3224  11.674    8.1006  3.7253    10.113  96.328  30.820  80.207  32.832  16.12051       45.03156 
1 1 1 12  -15 25 o 287.330 18.324  102.132   12.645  104.474   16.269  98.558    20.097  288.367 23.575  276.371 30.634  11.99619       38.65490 
1 1 1 12  -15 26 o 122.857 29.546  20.049    8.6559  24.445    10.642  11.458    14.879  134.734 32.986  105.301 40.885  29.43300       52.53288 
1 1 1 12  -15 27 o 292.806 19.074  106.920   13.410  112.101   15.791  93.522    25.394  298.238 22.088  258.584 42.125  39.65402       47.56490 
1 1 1 12  -15 28 o 90.040  26.788  10.638    6.2526  18.400    8.4458  1.2235    9.3009  116.635 29.867  71.378  30.490  45.25753       42.68152 
1 1 1 12  -15 29 o 76.026  32.371  2.0824    10.424  0.0000    0.0000  2.0824    10.424  ?       ?       76.026  32.371  0.000000       32.37130 
1 1 1 12  -15 30 o 55.161  24.135  -0.6132   6.1127  -0.0163   8.0259  -1.4377   9.4328  64.024  27.840  66.478  29.496  -2.454597      40.55912 
1 1 1 12  -15 31 o 217.167 18.678  59.789    9.6977  55.801    11.649  68.791    17.503  206.755 23.770  222.004 33.716  -15.24899      41.25224 
1 1 1 12  -14 0  o 314.032 21.212  120.418   15.987  120.418   15.987  0.0000    0.0000  314.032 21.212  ?       ?       0.000000       21.21197 
1 1 1 12  -14 1  o 476.235 22.150  276.386   25.397  228.310   40.715  307.008   32.494  428.076 39.854  500.865 26.972  -72.78848      48.12321 
1 1 1 12  -14 2  f 672.923 34.477  557.500   55.824  401.894   71.238  805.104   89.862  563.364 53.000  802.813 46.564  -239.4487      70.54884 
1 1 1 12  -14 3  o 405.295 25.921  200.981   25.230  0.0000    0.0000  200.981   25.230  ?       ?       405.295 25.921  0.000000       25.92079 
1 1 1 12  -14 4  o 531.187 20.557  343.126   26.312  400.116   40.671  302.101   34.507  571.488 29.578  496.546 28.910  74.94250       41.36015 
1 1 1 12  -14 5  o 78.799  24.555  7.5037    5.1731  11.274    6.9962  2.9555    7.6839  95.452  28.321  71.957  28.922  23.49468       40.47894 
1 1 1 12  -14 6  o 115.001 24.712  16.709    6.6566  10.790    7.8266  32.187    12.656  94.897  30.287  159.090 33.984  -64.19306      45.52169 
1 1 1 12  -14 7  o 597.105 42.636  443.323   61.057  443.323   61.057  0.0000    0.0000  597.105 42.636  ?       ?       0.000000       42.63564 
1 1 1 12  -14 8  o 396.922 18.784  191.543   17.949  241.845   23.151  115.732   28.421  445.633 21.582  303.896 39.685  141.7373       45.17361 
1 1 1 12  -14 9  o 512.613 21.486  319.838   26.532  334.132   37.501  305.511   37.543  521.978 29.883  498.652 31.344  23.32626       43.30651 
1 1 1 12  -14 10 o 489.612 30.263  294.314   35.598  0.0000    0.0000  294.314   35.598  ?       ?       489.612 30.263  0.000000       30.26334 
1 1 1 12  -14 11 o 365.991 14.253  162.432   12.570  164.561   17.806  160.317   17.747  367.558 20.143  362.740 20.347  4.817688       28.63072 
1 1 1 12  -14 12 f 163.292 16.909  32.672    6.5697  34.364    8.6506  30.366    10.099  166.680 22.036  155.372 27.950  11.30849       35.59212 
1 1 1 12  -14 13 o 179.020 22.128  39.576    9.3603  39.576    9.3603  0.0000    0.0000  179.020 22.128  ?       ?       0.000000       22.12792 
1 1 1 12  -14 14 o 186.641 16.690  42.587    7.4410  39.188    9.4233  48.216    12.127  178.032 22.420  197.029 26.139  -18.99734      34.43724 
1 1 1 12  -14 15 o 324.919 18.134  128.619   14.168  139.102   22.886  122.105   18.041  335.748 28.503  315.487 23.863  20.26175       37.17365 
1 1 1 12  -14 16 o 322.822 29.022  128.966   22.377  0.0000    0.0000  128.966   22.377  ?       ?       322.822 29.022  0.000000       29.02172 
1 1 1 12  -14 17 f 374.985 21.875  172.168   19.718  180.904   27.857  163.398   27.913  381.933 30.464  362.279 32.251  19.65381       44.36366 
1 1 1 12  -14 18 o 631.472 28.962  492.729   44.035  513.279   70.463  479.561   56.406  633.293 46.409  617.850 37.999  15.44318       59.98111 
1 1 1 12  -14 19 o 465.290 25.041  266.794   28.026  261.400   32.064  284.254   57.689  458.916 29.090  465.019 52.291  -6.102478      59.83810 
1 1 1 12  -14 20 o 464.793 36.799  273.596   40.956  273.596   40.956  0.0000    0.0000  464.793 36.799  ?       ?       0.000000       36.79901 
1 1 1 12  -14 21 o 355.612 17.684  154.755   15.134  160.042   20.995  149.035   21.836  359.499 24.334  346.114 26.330  13.38501       35.85243 
1 1 1 12  -14 22 o 133.459 22.569  22.519    7.0128  16.524    8.9086  32.287    11.371  112.963 31.490  157.975 30.923  -45.01292      44.13481 
1 1 1 12  -14 23 o 221.512 23.533  61.417    12.393  4.2367    19.511  100.088   16.045  105.160 44.511  283.277 23.677  -178.1170      50.41714 
1 1 1 12  -14 24 f 110.484 22.931  15.674    5.9161  9.4487    8.2855  22.150    8.4502  89.858  31.223  130.545 27.672  -40.68697      41.72118 
1 1 1 12  -14 25 o 134.779 23.615  23.253    7.4042  17.958    9.6336  30.894    11.574  116.486 32.846  152.728 32.394  -36.24183      46.13243 
1 1 1 12  -14 26 o 305.959 19.750  116.429   14.510  116.429   14.510  0.0000    0.0000  305.959 19.750  ?       ?       0.000000       19.74977 
1 1 1 12  -14 27 o 221.759 17.709  61.154    9.4025  59.092    14.227  62.753    12.529  213.243 28.335  222.136 23.729  -8.893127      36.95882 
1 1 1 12  -14 28 o 153.168 20.560  29.836    7.4111  28.301    10.112  31.618    10.894  145.300 29.825  153.473 30.477  -8.173279      42.64235 
1 1 1 12  -14 29 o 237.407 28.104  74.177    15.796  78.576    22.235  69.695    22.444  234.482 40.756  217.557 44.241  16.92567       60.15218 
1 1 1 12  -14 30 o 197.655 17.681  49.131    8.3480  44.315    9.9612  60.494    15.301  185.239 22.751  211.499 30.876  -26.26001      38.35287 
1 1 1 12  -14 31 o 111.317 25.794  16.756    6.7960  22.492    8.7799  8.1820    10.734  127.775 29.113  87.833  34.544  39.94184       45.17624 
1 1 1 12  -14 32 o 122.106 31.164  20.993    9.2163  20.993    9.2163  0.0000    0.0000  122.106 31.164  ?       ?       0.000000       31.16362 
1 1 1 12  -13 0  o 278.747 15.603  94.407    10.458  100.088   13.351  85.384    16.825  286.542 19.414  263.303 26.842  23.23886       33.12684 
1 1 1 12  -13 1  o 607.417 25.472  450.080   37.270  422.453   47.763  493.091   59.596  586.071 33.902  631.372 39.292  -45.30042      51.89610 
1 1 1 12  -13 2  o 338.671 19.664  139.628   16.009  0.0000    0.0000  139.628   16.009  ?       ?       338.671 19.664  0.000000       19.66389 
1 1 1 12  -13 3  o 1111.18 47.866  1537.68   128.107 1608.70   203.925 1491.38   164.652 1110.63 76.521  1081.96 63.310  28.67139       99.31625 
1 1 1 12  -13 4  o 167.513 15.109  34.246    6.0448  45.480    8.7237  23.871    8.3837  192.735 18.995  137.790 26.159  54.94533       32.32786 
1 1 1 12  -13 5  o 87.265  21.841  9.6106    4.5900  8.4613    6.2012  11.003    6.8264  84.286  26.966  94.345  27.971  -10.05858      38.85244 
1 1 1 12  -13 6  o 166.820 26.705  34.725    10.393  34.725    10.393  0.0000    0.0000  166.820 26.705  ?       ?       0.000000       26.70524 
1 1 1 12  -13 7  o 164.726 13.299  33.042    5.2439  39.743    7.5552  26.813    7.2842  180.243 17.586  147.148 21.108  33.09549       27.47392 
1 1 1 12  -13 8  o 463.401 19.377  260.938   21.630  241.164   30.449  281.080   30.732  443.721 28.576  479.607 26.646  -35.88577      39.07178 
1 1 1 12  -13 9  o 1192.19 89.074  1903.51   254.523 0.0000    0.0000  1903.51   254.523 ?       ?       1192.19 89.074  0.000000       89.07433 
1 1 1 12  -13 10 o 1252.31 49.960  1960.11   150.744 2013.10   263.772 1934.42   183.698 1223.63 89.917  1232.86 61.916  -9.228394      109.1728 
1 1 1 12  -13 11 o 506.141 20.889  311.647   25.470  317.379   30.779  299.197   45.366  509.917 25.079  491.352 38.552  18.56567       45.99154 
1 1 1 12  -13 12 o 558.749 32.011  383.678   43.001  383.678   43.001  0.0000    0.0000  558.749 32.011  ?       ?       0.000000       32.01136 
1 1 1 12  -13 13 o 426.467 21.150  221.574   21.708  228.419   35.032  217.306   27.659  429.948 34.027  421.033 27.359  8.915100       43.66130 
1 1 1 12  -13 14 o 660.887 29.869  535.863   47.534  519.119   60.797  562.193   76.241  646.750 39.120  668.866 47.524  -22.11615      61.55388 
1 1 1 12  -13 15 o 90.100  29.238  9.6394    7.2732  0.0000    0.0000  9.6394    7.2732  ?       ?       90.100  29.238  0.000000       29.23809 
1 1 1 12  -13 16 o 458.569 20.107  256.249   22.206  284.351   39.694  243.447   26.791  478.834 34.570  445.797 24.992  33.03638       42.65763 
1 1 1 12  -13 17 o 171.962 14.581  36.108    5.9966  38.608    8.4096  33.523    8.5531  176.999 20.032  164.379 22.113  12.61980       29.83695 
1 1 1 12  -13 18 o 352.761 18.333  151.803   15.560  147.269   24.936  154.694   19.911  344.331 30.305  354.966 23.364  -10.63434      38.26641 
1 1 1 12  -13 19 o 168.456 26.747  35.716    10.515  35.716    10.515  0.0000    0.0000  168.456 26.747  ?       ?       0.000000       26.74744 
1 1 1 12  -13 20 o 255.808 15.566  79.857    9.5676  92.604    16.307  73.166    11.815  273.331 24.988  243.880 20.249  29.45091       32.16222 
1 1 1 12  -13 21 o 466.806 21.940  267.918   24.657  242.981   39.037  284.471   31.805  437.006 37.358  478.514 27.648  -41.50803      46.47645 
1 1 1 12  -13 22 o 119.628 33.750  18.561    10.169  0.0000    0.0000  18.561    10.169  ?       ?       119.628 33.750  0.000000       33.75036 
1 1 1 12  -13 23 o 154.420 21.185  29.878    7.6900  21.723    10.119  41.027    11.831  128.673 32.554  179.206 28.284  -50.53311      43.12478 
1 1 1 12  -13 24 o 415.420 25.017  215.768   24.974  201.778   34.685  230.831   35.989  393.820 36.911  422.417 35.621  -28.59753      51.29575 
1 1 1 12  -13 25 o 70.555  28.191  3.5117    7.2554  3.5117    7.2554  0.0000    0.0000  70.555  28.191  ?       ?       0.000000       28.19060 
1 1 1 12  -13 26 o 50.502  22.308  -1.3687   5.3373  -2.3789   6.5836  0.5682    9.1164  54.536  24.390  70.365  30.125  -15.82877      38.76099 
1 1 1 12  -13 27 o 313.556 17.854  121.884   13.460  104.031   16.651  155.539   22.862  286.384 24.313  348.372 27.402  -61.98810      36.63359 
1 1 1 12  -13 28 f 167.649 33.702  38.255    13.167  0.0000    0.0000  38.255    13.167  ?       ?       167.649 33.702  0.000000       33.70203 
1 1 1 12  -13 29 o 125.750 24.223  20.769    7.0870  15.106    8.8224  31.071    11.899  105.523 31.919  149.787 33.721  -44.26376      46.43173 
1 1 1 12  -13 30 o 308.434 20.119  120.352   14.899  111.499   21.276  128.871   20.871  287.935 31.099  312.737 27.937  -24.80243      41.80506 
1 1 1 12  -13 31 o 104.795 31.095  15.251    8.4336  15.251    8.4336  0.0000    0.0000  104.795 31.095  ?       ?       0.000000       31.09465 
1 1 1 12  -13 32 o 165.528 20.030  35.240    7.8417  29.007    9.3634  49.882    14.350  146.076 27.561  188.758 32.672  -42.68253      42.74428 
1 1 1 12  -12 0  f 563.964 21.526  386.788   29.254  305.117   38.312  501.001   45.306  498.474 32.004  640.007 29.400  -141.5331      43.45861 
1 1 1 12  -12 1  o 845.157 49.315  891.423   100.186 0.0000    0.0000  891.423   100.186 ?       ?       845.157 49.315  0.000000       49.31490 
1 1 1 12  -12 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 8  o 960.466 107.060 1279.39   244.035 0.0000    0.0000  1279.39   244.035 ?       ?       960.466 107.060 0.000000       107.0603 
1 1 1 12  -12 9  o 394.049 22.158  189.174   20.994  200.114   29.706  178.257   29.674  403.651 30.714  380.408 32.626  23.24265       44.80835 
1 1 1 12  -12 10 o 744.839 27.318  677.007   49.041  663.869   75.225  686.717   64.674  731.869 42.761  747.233 35.956  -15.36359      55.86857 
1 1 1 12  -12 11 o 355.972 22.934  154.652   19.604  154.652   19.604  0.0000    0.0000  355.972 22.934  ?       ?       0.000000       22.93376 
1 1 1 12  -12 12 f 472.240 29.232  273.363   33.164  271.652   40.639  276.775   57.382  468.868 36.181  467.815 51.666  1.052887       63.07476 
1 1 1 12  -12 13 o 755.666 33.484  701.705   60.935  686.779   97.346  711.320   78.137  736.573 55.143  756.555 42.956  -19.98181      69.89930 
1 1 1 12  -12 14 o 494.811 20.926  298.032   24.941  290.352   35.089  305.874   35.458  486.236 30.038  499.244 29.551  -13.00842      42.13733 
1 1 1 12  -12 15 f 653.463 71.784  563.299   111.385 0.0000    0.0000  563.299   111.385 ?       ?       653.463 71.784  0.000000       71.78421 
1 1 1 12  -12 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -12 22 o 134.541 23.193  22.882    7.2613  19.512    8.2614  34.330    15.225  122.955 28.403  161.002 39.478  -38.04682      48.63386 
1 1 1 12  -12 23 o 332.383 17.759  135.550   14.199  99.189    22.083  161.178   18.539  278.246 33.550  361.265 21.351  -83.01907      39.76767 
1 1 1 12  -12 24 o 50.646  22.937  -3.1596   6.0335  -3.1596   6.0335  0.0000    0.0000  50.646  22.937  ?       ?       0.000000       22.93717 
1 1 1 12  -12 25 f 197.536 17.640  48.291    8.3243  32.811    11.880  63.225    11.668  157.777 32.277  224.898 21.761  -67.12140      38.92733 
1 1 1 12  -12 26 o 219.890 17.852  59.927    9.3955  48.676    13.631  70.109    12.968  193.332 30.191  235.993 23.055  -42.66098      37.98706 
1 1 1 12  -12 27 o 291.664 26.258  108.622   18.292  0.0000    0.0000  108.622   18.292  ?       ?       291.664 26.258  0.000000       26.25796 
1 1 1 12  -12 28 o 148.635 21.210  28.171    7.3954  27.595    9.3201  29.149    12.152  144.523 27.720  145.402 35.034  -0.8794403     44.67387 
1 1 1 12  -12 29 o 188.898 20.183  45.235    9.0620  43.780    11.508  47.611    14.702  182.533 26.921  186.311 33.937  -3.778473      43.31801 
1 1 1 12  -12 30 o 80.642  29.317  7.5997    7.3807  7.5997    7.3807  0.0000    0.0000  80.642  29.317  ?       ?       0.000000       29.31665 
1 1 1 12  -12 31 o 93.686  25.434  11.832    5.8993  7.8426    6.9809  21.799    11.033  80.183  28.593  123.039 35.304  -42.85545      45.43024 
1 1 1 12  -12 32 o 265.420 18.969  89.487    12.075  71.054    14.337  134.476   22.398  231.283 26.134  314.755 29.831  -83.47189      39.65964 
1 1 1 12  -11 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -11 1  o 486.808 24.592  288.809   28.808  0.0000    0.0000  288.809   28.808  ?       ?       486.808 24.592  0.000000       24.59162 
1 1 1 12  -11 2  o 657.201 28.656  527.230   45.357  511.321   72.560  537.433   58.109  641.124 47.210  661.261 36.541  -20.13721      59.69940 
1 1 1 12  -11 3  o 822.742 29.672  826.221   58.842  854.926   77.624  787.446   90.219  833.745 38.669  796.511 47.127  37.23425       60.96128 
1 1 1 12  -11 4  o 343.699 28.936  144.907   23.788  144.907   23.788  0.0000    0.0000  343.699 28.936  ?       ?       0.000000       28.93628 
1 1 1 12  -11 5  o 225.529 13.554  61.743    7.3460  84.728    11.084  43.739    9.8100  263.915 17.495  188.599 21.955  75.31628       28.07310 
1 1 1 12  -11 6  o 264.881 14.390  85.138    9.1674  80.513    12.985  89.733    12.944  256.768 21.134  271.332 19.899  -14.56357      29.02795 
1 1 1 12  -11 7  o 885.118 49.899  975.104   106.197 0.0000    0.0000  975.104   106.197 ?       ?       885.118 49.899  0.000000       49.89928 
1 1 1 12  -11 8  o 482.278 22.341  282.977   25.941  273.054   33.096  298.786   41.775  472.425 29.160  492.765 35.350  -20.33945      45.82464 
1 1 1 12  -11 9  o 437.380 18.792  232.313   19.797  228.064   27.961  236.584   28.034  431.991 26.944  440.101 26.508  -8.109955      37.79735 
1 1 1 12  -11 10 o 325.013 15.476  128.173   12.108  132.125   17.081  124.181   17.167  329.204 21.611  318.985 22.434  10.21832       31.14992 
1 1 1 12  -11 11 o 1066.55 61.350  1442.63   157.304 1442.63   157.304 0.0000    0.0000  1066.55 61.350  ?       ?       0.000000       61.35012 
1 1 1 12  -11 12 o 364.191 15.985  160.952   14.020  174.501   19.813  147.363   19.842  378.415 21.779  347.305 23.808  31.11023       32.26698 
1 1 1 12  -11 13 o 444.606 20.534  240.500   21.981  218.715   35.425  254.138   28.029  420.703 35.201  456.101 25.557  -35.39801      43.50007 
1 1 1 12  -11 14 f 435.634 26.392  232.212   27.626  0.0000    0.0000  232.212   27.626  ?       ?       435.634 26.392  0.000000       26.39157 
1 1 1 12  -11 15 o 982.112 43.549  1200.48   103.000 1174.07   132.204 1241.28   164.302 960.788 57.254  975.687 70.221  -14.89911      90.60402 
1 1 1 12  -11 16 o 700.583 27.992  601.107   47.250  602.406   57.277  598.341   83.595  698.946 34.046  687.874 50.694  11.07227       61.06525 
1 1 1 12  -11 17 o 624.191 30.709  479.488   46.135  479.488   46.135  0.0000    0.0000  624.191 30.709  ?       ?       0.000000       30.70906 
1 1 1 12  -11 18 o 750.329 33.627  696.625   60.759  684.279   77.795  715.933   97.290  737.344 43.901  746.241 54.375  -8.896790      69.88510 
1 1 1 12  -11 19 o 437.027 24.014  234.347   25.239  208.564   35.485  260.745   35.906  407.893 36.417  457.974 32.690  -50.08124      48.93689 
1 1 1 12  -11 20 o 314.497 28.853  123.047   21.663  0.0000    0.0000  123.047   21.663  ?       ?       314.497 28.853  0.000000       28.85250 
1 1 1 12  -11 21 o 343.069 20.774  144.493   17.125  98.381    21.284  229.154   28.839  279.353 32.144  429.642 27.955  -150.2899      42.59929 
1 1 1 12  -11 22 o 468.021 25.867  271.510   29.113  190.789   36.627  410.016   47.978  384.975 39.991  569.458 35.068  -184.4830      53.18868 
1 1 1 12  -11 23 o 114.167 30.414  16.913    8.5331  16.913    8.5331  0.0000    0.0000  114.167 30.414  ?       ?       0.000000       30.41433 
1 1 1 12  -11 24 o 154.483 28.775  30.825    10.337  13.998    12.936  60.552    17.194  109.340 38.930  215.716 34.150  -106.3763      51.78577 
1 1 1 12  -11 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -11 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -11 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -11 28 o 251.914 19.237  79.404    11.611  71.030    14.934  92.203    18.463  234.299 26.888  265.704 29.267  -31.40530      39.74290 
1 1 1 12  -11 29 o 166.427 20.603  35.274    8.1016  35.274    8.1016  0.0000    0.0000  166.427 20.603  ?       ?       0.000000       20.60310 
1 1 1 12  -11 30 o 166.944 18.726  35.307    7.4174  31.947    8.9011  42.943    13.418  156.201 24.401  176.665 32.662  -20.46397      40.77043 
1 1 1 12  -11 31 o 275.544 17.908  95.634    11.848  83.295    14.194  123.996   21.519  253.329 23.475  303.323 29.768  -49.99385      37.91043 
1 1 1 12  -11 32 o 156.618 37.771  36.326    14.115  0.0000    0.0000  36.326    14.115  ?       ?       156.618 37.771  0.000000       37.77100 
1 1 1 12  -10 0  o 191.077 18.653  44.657    8.4953  0.0000    0.0000  44.657    8.4953  ?       ?       191.077 18.653  0.000000       18.65290 
1 1 1 12  -10 1  o 802.343 30.890  786.128   59.724  715.213   84.347  857.432   84.578  759.821 46.199  833.925 42.147  -74.10400      62.53564 
1 1 1 12  -10 2  o 796.445 31.151  774.614   59.783  777.915   84.550  771.313   84.541  793.510 44.311  790.047 44.503  3.462646       62.80137 
1 1 1 12  -10 3  o 535.293 31.196  350.500   40.141  350.500   40.141  0.0000    0.0000  535.293 31.196  ?       ?       0.000000       31.19594 
1 1 1 12  -10 4  o 539.031 20.679  352.780   26.861  468.259   41.741  271.158   35.092  619.735 27.970  470.642 31.058  149.0921       41.79638 
1 1 1 12  -10 5  o 596.500 26.292  433.370   37.769  434.875   48.345  431.014   60.506  595.826 33.747  590.590 42.725  5.236267       54.44491 
1 1 1 12  -10 6  o 246.784 19.120  74.231    11.303  0.0000    0.0000  74.231    11.303  ?       ?       246.784 19.120  0.000000       19.12016 
1 1 1 12  -10 7  o 424.539 17.784  218.665   18.187  224.365   25.658  212.909   25.783  429.026 24.879  417.755 25.688  11.26996       35.76102 
1 1 1 12  -10 8  o 675.599 26.660  556.020   43.399  558.727   61.393  553.317   61.357  674.148 37.873  670.812 38.042  3.335876       53.68077 
1 1 1 12  -10 9  o 446.283 20.731  242.079   22.275  247.445   28.384  233.475   35.942  450.296 26.223  435.625 34.455  14.67184       43.29899 
1 1 1 12  -10 10 o 561.227 41.462  389.750   55.781  389.750   55.781  0.0000    0.0000  561.227 41.462  ?       ?       0.000000       41.46154 
1 1 1 12  -10 11 o 399.367 17.629  193.624   16.955  193.623   30.159  193.625   20.502  396.866 31.741  398.839 21.370  -1.972809      38.26443 
1 1 1 12  -10 12 o 319.134 15.052  123.566   11.564  126.568   16.371  120.577   16.337  322.211 21.162  314.385 21.657  7.826080       30.27972 
1 1 1 12  -10 13 o 207.640 17.932  52.650    8.9011  0.0000    0.0000  52.650    8.9011  ?       ?       207.640 17.932  0.000000       17.93189 
1 1 1 12  -10 14 o 318.589 18.676  123.534   14.302  152.066   23.084  105.758   18.220  352.062 27.373  293.498 25.982  58.56403       37.74091 
1 1 1 12  -10 15 o 1293.56 56.890  2120.41   177.232 2128.66   281.906 2115.02   227.906 1245.79 94.433  1270.51 74.630  -24.71765      120.3635 
1 1 1 12  -10 16 o 451.369 33.192  251.539   35.917  251.539   35.917  0.0000    0.0000  451.369 33.192  ?       ?       0.000000       33.19216 
1 1 1 12  -10 17 o 583.856 26.882  417.539   37.790  401.446   48.231  443.129   60.818  569.508 35.252  595.127 42.611  -25.61920      55.30272 
1 1 1 12  -10 18 f 444.373 19.436  240.571   20.801  227.410   29.212  254.109   29.627  429.804 28.310  454.791 27.106  -24.98630      39.19413 
1 1 1 12  -10 19 o 257.376 19.979  81.149    12.317  0.0000    0.0000  81.149    12.317  ?       ?       257.376 19.979  0.000000       19.97939 
1 1 1 12  -10 20 o 429.406 23.888  226.565   24.667  146.549   34.442  310.827   35.344  337.962 43.199  501.028 29.348  -163.0658      52.22501 
1 1 1 12  -10 21 o 422.011 23.629  219.275   23.978  138.033   33.382  305.873   34.465  326.583 43.412  496.346 28.886  -169.7634      52.14451 
1 1 1 12  -10 22 o 268.246 18.926  88.363    12.178  68.333    16.615  111.618   17.902  232.463 30.327  299.878 24.954  -67.41437      39.27328 
1 1 1 12  -10 23 o 120.409 21.521  18.339    6.0264  18.339    6.0264  0.0000    0.0000  120.409 21.521  ?       ?       0.000000       21.52074 
1 1 1 12  -10 24 o 365.125 22.298  165.341   19.562  113.403   26.908  223.562   28.489  294.049 38.853  421.560 28.154  -127.5109      47.98151 
1 1 1 12  -10 25 o 343.411 25.371  148.144   20.886  168.134   34.883  136.973   26.077  354.947 41.489  325.371 33.683  29.57581       53.44061 
1 1 1 12  -10 26 o 193.843 24.230  47.669    11.092  -5.3077   16.593  90.469    14.914  84.936  38.292  268.336 23.251  -183.3996      44.79886 
1 1 1 12  -10 27 o 147.272 19.105  27.283    6.6329  23.539    8.6982  32.486    10.253  133.738 27.846  157.656 27.962  -23.91707      39.46191 
1 1 1 12  -10 28 o 203.366 19.702  51.983    9.5520  24.685    12.105  97.027    15.550  133.334 36.531  276.286 23.536  -142.9517      43.45663 
1 1 1 12  -10 29 o 70.490  25.513  5.5543    5.5817  5.5543    5.5817  0.0000    0.0000  70.490  25.513  ?       ?       0.000000       25.51342 
1 1 1 12  -10 30 o 49.462  22.364  -2.5014   5.7070  -2.5014   5.7070  0.0000    0.0000  49.462  22.364  ?       ?       0.000000       22.36356 
1 1 1 12  -10 31 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -10 32 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  -9  0  o 402.265 19.171  196.500   18.564  201.829   23.703  188.045   29.858  406.981 24.234  391.425 31.871  15.55615       40.03804 
1 1 1 12  -9  1  o 762.664 25.746  707.509   47.337  679.574   66.923  735.480   66.966  744.307 37.363  774.857 35.895  -30.55035      51.81144 
1 1 1 12  -9  2  o 740.668 41.262  675.134   73.491  675.134   73.491  0.0000    0.0000  740.668 41.262  ?       ?       0.000000       41.26214 
1 1 1 12  -9  3  o 352.402 14.912  150.497   12.658  192.896   16.999  97.732    18.964  398.757 17.702  282.084 28.225  116.6726       33.31684 
1 1 1 12  -9  4  o 198.132 12.462  47.645    5.9308  51.389    8.4553  44.019    8.3211  205.321 17.216  189.772 18.392  15.54926       25.19273 
1 1 1 12  -9  5  o 272.182 16.277  89.974    10.647  0.0000    0.0000  89.974    10.647  ?       ?       272.182 16.277  0.000000       16.27707 
1 1 1 12  -9  6  o 284.201 25.885  98.930    17.566  0.0000    0.0000  98.930    17.566  ?       ?       284.201 25.885  0.000000       25.88470 
1 1 1 12  -9  7  o 720.027 31.077  632.932   53.894  601.118   86.233  653.323   69.039  694.752 51.784  729.102 39.367  -34.34973      65.04934 
1 1 1 12  -9  8  o 1181.33 46.513  1724.14   132.396 1782.08   187.271 1666.25   187.200 1187.77 65.561  1146.54 67.934  41.22144       94.41029 
1 1 1 12  -9  9  o 215.024 23.968  56.830    12.231  56.830    12.231  0.0000    0.0000  215.024 23.968  ?       ?       0.000000       23.96819 
1 1 1 12  -9  10 o 489.052 18.449  290.192   21.743  288.296   28.540  292.816   33.567  486.522 24.375  489.533 28.526  -3.010162      37.52161 
1 1 1 12  -9  11 o 226.339 14.401  62.237    7.8285  65.111    9.8886  57.411    12.814  231.142 17.859  215.890 25.049  15.25235       30.76317 
1 1 1 12  -9  12 o 163.856 19.741  33.028    7.6521  0.0000    0.0000  33.028    7.6521  ?       ?       163.856 19.741  0.000000       19.74086 
1 1 1 12  -9  13 o 293.899 15.983  104.917   11.298  107.155   14.319  101.224   18.391  296.495 20.123  287.028 26.852  9.467102       33.55519 
1 1 1 12  -9  14 o 790.862 34.648  768.777   65.993  769.544   84.562  767.583   105.544 786.605 44.712  778.832 56.516  7.772888       72.06469 
1 1 1 12  -9  15 o 261.211 20.656  83.379    12.920  86.916    15.629  75.744    22.961  266.065 24.610  244.658 40.274  21.40680       47.19811 
1 1 1 12  -9  16 o 303.094 26.888  112.988   19.471  112.988   19.471  0.0000    0.0000  303.094 26.888  ?       ?       0.000000       26.88832 
1 1 1 12  -9  17 o 256.009 17.950  79.932    11.024  60.855    15.158  101.355   16.063  221.132 29.098  287.520 23.341  -66.38843      37.30275 
1 1 1 12  -9  18 f 243.876 16.977  72.529    9.9330  70.300    13.317  75.324    14.913  238.989 23.379  247.053 25.363  -8.063965      34.49434 
1 1 1 12  -9  19 o 228.356 25.393  64.576    13.763  0.0000    0.0000  64.576    13.763  ?       ?       228.356 25.393  0.000000       25.39348 
1 1 1 12  -9  20 o 121.717 19.458  18.492    5.5254  14.269    7.2058  24.519    8.6081  105.784 27.841  139.057 26.610  -33.27241      38.51290 
1 1 1 12  -9  21 o 393.334 22.491  190.152   21.269  109.628   29.529  276.964   30.660  290.695 43.403  473.201 26.949  -182.5055      51.08863 
1 1 1 12  -9  22 o 71.883  24.068  6.0119    4.9151  6.0119    4.9151  0.0000    0.0000  71.883  24.068  ?       ?       0.000000       24.06832 
1 1 1 12  -9  23 o 192.701 18.422  45.831    8.4663  22.620    10.110  100.320   15.490  131.673 32.099  284.489 22.743  -152.8155      39.33907 
1 1 1 12  -9  24 o 93.179  22.607  11.153    5.0332  10.153    6.2884  12.935    8.3962  89.586  26.915  100.975 31.253  -11.38905      41.24508 
1 1 1 12  -9  25 o 354.207 32.323  161.284   27.337  0.0000    0.0000  161.284   27.337  ?       ?       354.207 32.323  0.000000       32.32335 
1 1 1 12  -9  26 o 84.171  22.528  9.1306    4.6681  7.9803    5.6033  11.740    8.4394  80.189  25.631  96.580  31.506  -16.39172      40.61493 
1 1 1 12  -9  27 o 110.933 22.788  15.929    5.8988  12.785    7.2617  22.029    10.114  98.752  28.734  127.835 32.657  -29.08214      43.49859 
1 1 1 12  -9  28 o 277.952 31.172  101.843   20.558  101.843   20.558  0.0000    0.0000  277.952 31.172  ?       ?       0.000000       31.17201 
1 1 1 12  -9  29 o 62.096  22.788  4.0879    4.4749  -0.9212   5.2284  17.807    8.6528  50.529  22.208  114.206 30.717  -63.67711      37.90473 
1 1 1 12  -9  30 o 383.090 23.032  188.093   21.204  180.575   27.941  198.302   32.559  365.725 31.966  377.963 36.120  -12.23730      48.23385 
1 1 1 12  -9  31 o 44.081  20.019  -2.3025   4.6344  -6.0012   5.3945  8.1185    9.0548  41.763  19.823  84.541  32.131  -42.77751      37.75380 
1 1 1 12  -9  32 o 115.362 24.492  17.911    6.6101  11.363    7.8184  34.323    12.377  91.761  30.346  154.633 34.075  -62.87261      45.62817 
1 1 1 12  -8  0  o 315.647 16.260  120.891   12.349  116.945   20.063  123.297   15.669  308.997 27.171  318.304 20.499  -9.306946      34.03600 
1 1 1 12  -8  1  o 473.089 27.506  273.002   31.281  273.002   31.281  0.0000    0.0000  473.089 27.506  ?       ?       0.000000       27.50644 
1 1 1 12  -8  2  o 324.816 18.919  128.215   14.772  139.367   21.663  118.522   20.196  337.607 26.797  311.111 27.161  26.49670       38.15496 
1 1 1 12  -8  3  o 474.433 18.581  273.004   21.242  323.168   28.162  206.798   32.353  515.675 22.676  410.534 32.918  105.1407       39.97297 
1 1 1 12  -8  4  o 177.761 13.696  38.437    5.8326  31.986    9.3057  42.610    7.4853  160.468 24.821  186.889 16.768  -26.42050      29.95399 
1 1 1 12  -8  5  o 395.603 20.369  190.151   19.389  0.0000    0.0000  190.151   19.389  ?       ?       395.603 20.369  0.000000       20.36930 
1 1 1 12  -8  6  o 350.578 17.209  149.132   14.520  145.086   18.424  155.767   23.592  345.174 22.227  356.894 27.595  -11.71927      35.43273 
1 1 1 12  -8  7  o 162.874 14.325  32.332    5.5757  29.240    7.0650  37.439    9.0789  154.156 19.413  174.336 22.064  -20.18082      29.38845 
1 1 1 12  -8  8  o 411.978 32.103  208.155   31.678  208.155   31.678  0.0000    0.0000  411.978 32.103  ?       ?       0.000000       32.10263 
1 1 1 12  -8  9  o 413.230 17.869  207.171   17.785  215.572   25.225  198.866   25.079  420.552 24.957  403.721 25.866  16.83063       35.94354 
1 1 1 12  -8  10 o 557.726 28.521  379.655   38.275  382.064   54.127  377.246   54.132  556.398 40.574  552.779 40.851  3.619385       57.57634 
1 1 1 12  -8  11 o 158.124 19.456  30.760    7.2710  0.0000    0.0000  30.760    7.2710  ?       ?       158.124 19.456  0.000000       19.45615 
1 1 1 12  -8  12 f 500.703 23.061  305.161   27.801  307.381   35.378  301.577   44.955  501.241 29.364  494.264 37.965  6.977234       47.99512 
1 1 1 12  -8  13 f 766.268 33.004  719.787   60.913  742.752   78.083  684.083   97.360  774.829 41.897  736.991 55.118  37.83771       69.23428 
1 1 1 12  -8  14 o 1201.28 52.674  1809.63   152.393 1794.28   242.540 1819.64   195.889 1159.24 87.304  1189.41 68.508  -30.17224      110.9745 
1 1 1 12  -8  15 o 313.097 21.020  119.602   15.797  119.602   15.797  0.0000    0.0000  313.097 21.020  ?       ?       0.000000       21.02042 
1 1 1 12  -8  16 o 881.376 43.839  967.419   92.990  735.669   131.277 1200.81   131.742 747.533 73.698  972.664 56.343  -225.1317      92.76843 
1 1 1 12  -8  17 o 333.268 20.098  135.455   16.095  96.079    22.352  177.859   23.196  277.492 34.080  380.995 25.362  -103.5028      42.48145 
1 1 1 12  -8  18 o 144.866 23.085  26.198    7.8029  0.0000    0.0000  26.198    7.8029  ?       ?       144.866 23.085  0.000000       23.08456 
1 1 1 12  -8  19 o 90.106  21.148  10.287    4.5211  8.6176    5.9422  12.582    6.9669  84.196  26.329  99.826  27.855  -15.62976      38.32925 
1 1 1 12  -8  20 o 141.118 17.621  24.592    5.8728  17.240    7.8222  34.088    8.8906  116.094 28.193  165.469 22.866  -49.37521      36.30043 
1 1 1 12  -8  21 o 301.078 28.292  112.908   20.324  112.908   20.324  0.0000    0.0000  301.078 28.292  ?       ?       0.000000       28.29205 
1 1 1 12  -8  22 o 189.150 17.679  44.017    7.9796  27.442    10.662  65.126    12.032  145.761 31.237  229.384 21.996  -83.62354      38.20390 
1 1 1 12  -8  23 o 371.821 22.010  170.688   19.669  116.666   27.258  229.376   28.410  300.080 38.511  428.597 27.603  -128.5172      47.38206 
1 1 1 12  -8  24 f 670.318 54.166  620.674   86.912  0.0000    0.0000  620.674   86.912  ?       ?       670.318 54.166  0.000000       54.16632 
1 1 1 12  -8  25 o 539.494 29.890  369.780   38.778  268.441   54.049  477.286   55.669  437.855 52.154  603.549 38.404  -165.6934      64.76781 
1 1 1 12  -8  26 o 195.969 18.265  47.721    8.5420  30.769    11.048  72.910    13.468  152.671 31.034  240.563 23.489  -87.89230      38.92095 
1 1 1 12  -8  27 o 84.911  28.081  8.9383    6.6948  8.9383    6.6948  0.0000    0.0000  84.911  28.081  ?       ?       0.000000       28.08059 
1 1 1 12  -8  28 o 116.767 21.443  17.583    5.8222  11.474    7.0742  30.411    10.250  93.628  28.635  151.214 29.134  -57.58664      40.85073 
1 1 1 12  -8  29 o 210.841 19.909  56.222    10.014  37.471    12.821  85.565    16.038  165.008 33.332  256.452 26.275  -91.44388      42.44282 
1 1 1 12  -8  30 f 147.779 36.601  31.337    12.990  0.0000    0.0000  31.337    12.990  ?       ?       147.779 36.601  0.000000       36.60093 
1 1 1 12  -8  31 o 197.123 20.561  49.893    9.6413  34.368    12.180  75.944    15.778  155.758 33.393  237.981 27.996  -82.22371      43.57635 
1 1 1 12  -8  32 o 106.364 24.763  15.316    6.2394  8.1911    7.3182  34.280    11.939  81.353  29.244  155.300 32.870  -73.94789      43.99616 
1 1 1 12  -7  0  o 725.577 31.504  642.739   55.055  657.983   70.602  619.087   87.942  731.607 40.126  705.262 52.015  26.34485       65.69392 
1 1 1 12  -7  1  o 374.367 22.953  170.669   20.646  170.669   20.646  0.0000    0.0000  374.367 22.953  ?       ?       0.000000       22.95341 
1 1 1 12  -7  2  o 91.857  18.267  10.578    3.9084  16.007    5.5794  5.3466    5.4767  113.092 21.214  71.422  25.340  41.66988       33.04797 
1 1 1 12  -7  3  o 263.585 13.374  84.228    8.4829  81.348    12.028  87.079    11.966  258.400 19.422  267.489 18.646  -9.088715      26.92385 
1 1 1 12  -7  4  o 442.868 22.152  238.474   23.610  0.0000    0.0000  238.474   23.610  ?       ?       442.868 22.152  0.000000       22.15213 
1 1 1 12  -7  5  o 190.368 12.120  43.985    5.5413  44.240    6.6294  43.395    10.095  190.697 14.509  187.784 22.729  2.913574       26.96446 
1 1 1 12  -7  6  o 996.863 38.597  1218.57   92.715  1215.43   131.109 1221.71   131.128 987.585 55.209  990.218 55.068  -2.632935      77.97768 
1 1 1 12  -7  7  o 569.920 32.961  397.449   45.159  397.449   45.159  0.0000    0.0000  569.920 32.961  ?       ?       0.000000       32.96133 
1 1 1 12  -7  8  o 586.026 25.841  418.012   36.470  415.879   58.630  419.358   46.579  580.583 42.115  585.431 33.091  -4.848450      53.55984 
1 1 1 12  -7  9  o 170.032 12.498  35.140    5.0947  34.153    6.0959  37.427    9.2786  167.325 15.258  174.214 22.592  -6.889542      27.26192 
1 1 1 12  -7  10 o 116.276 25.071  17.052    6.8305  0.0000    0.0000  17.052    6.8305  ?       ?       116.276 25.071  0.000000       25.07085 
1 1 1 12  -7  11 o 433.294 22.403  228.452   23.355  230.011   31.981  226.670   34.187  433.253 30.776  429.551 33.224  3.701904       45.28806 
1 1 1 12  -7  12 o 194.237 13.828  45.872    6.4421  45.243    10.368  46.267    8.2220  191.693 22.852  194.634 17.691  -2.941437      28.89932 
1 1 1 12  -7  13 o 385.806 18.676  180.866   17.344  171.906   28.158  186.343   22.016  373.815 31.493  390.888 23.438  -17.07339      39.25758 
1 1 1 12  -7  14 o 598.532 34.318  440.543   49.382  440.543   49.382  0.0000    0.0000  598.532 34.318  ?       ?       0.000000       34.31847 
1 1 1 12  -7  15 o 1092.54 53.368  1501.85   140.340 1411.75   283.129 1531.20   161.587 980.058 122.316 1096.13 61.305  -116.0745      136.8197 
1 1 1 12  -7  16 o 255.445 12.627  79.149    7.7629  60.588    10.440  102.102   11.610  222.539 19.633  289.750 16.667  -67.21176      25.75350 
1 1 1 12  -7  17 o 531.139 31.078  347.103   39.677  0.0000    0.0000  347.103   39.677  ?       ?       531.139 31.078  0.000000       31.07786 
1 1 1 12  -7  18 o 273.955 18.320  91.554    12.047  55.422    16.541  132.368   17.580  209.590 33.843  328.914 22.271  -119.3238      40.51311 
1 1 1 12  -7  19 f 215.996 14.385  56.810    7.4583  39.638    11.562  69.047    9.7603  177.734 27.861  237.828 17.113  -60.09331      32.69718 
1 1 1 12  -7  20 o 86.688  25.005  9.4169    5.5212  9.4169    5.5212  0.0000    0.0000  86.688  25.005  ?       ?       0.000000       25.00521 
1 1 1 12  -7  21 f 44.208  18.670  0.2100    3.4202  -1.6299   4.1814  3.9292    5.9450  43.819  19.528  67.854  25.975  -24.03496      32.49731 
1 1 1 12  -7  22 o 310.872 19.591  118.647   14.629  81.579    20.162  159.851   21.257  253.055 33.850  359.368 24.650  -106.3130      41.87457 
1 1 1 12  -7  23 o 98.172  28.863  12.258    7.2939  0.0000    0.0000  12.258    7.2939  ?       ?       98.172  28.863  0.000000       28.86267 
1 1 1 12  -7  24 o 137.521 18.140  23.571    5.8759  15.075    7.6631  35.695    9.1538  107.721 28.878  168.350 23.133  -60.62835      37.00133 
1 1 1 12  -7  25 o 233.036 15.003  66.651    8.3957  51.016    10.133  100.880   14.994  202.045 21.084  284.440 22.005  -82.39478      30.47569 
1 1 1 12  -7  26 o 178.499 25.253  40.724    10.579  40.724    10.579  0.0000    0.0000  178.499 25.253  ?       ?       0.000000       25.25305 
1 1 1 12  -7  27 o 43.554  19.222  -1.0268   3.9548  -7.2279   4.6854  14.336    7.3747  36.440  17.603  104.095 28.511  -67.65491      33.50741 
1 1 1 12  -7  28 o 102.874 22.058  13.781    5.3139  11.196    6.5705  18.669    9.0350  92.341  27.458  117.301 31.317  -24.95992      41.64952 
1 1 1 12  -7  29 o 357.899 36.433  176.699   31.041  0.0000    0.0000  176.699   31.041  ?       ?       357.899 36.433  0.000000       36.43263 
1 1 1 12  -7  30 o 198.163 20.099  50.023    9.4828  40.470    11.985  66.017    15.508  172.765 29.810  221.542 29.745  -48.77722      42.11194 
1 1 1 12  -7  31 o 40.754  18.208  -1.2492   3.6593  -3.2546   4.1887  5.2155    7.5204  39.541  18.346  73.603  28.924  -34.06210      34.25206 
1 1 1 12  -7  32 o 82.777  28.460  8.8457    6.8764  8.8457    6.8764  0.0000    0.0000  82.777  28.460  ?       ?       0.000000       28.45986 
1 1 1 12  -6  0  o 193.978 17.011  45.900    7.8858  45.900    7.8858  0.0000    0.0000  193.978 17.011  ?       ?       0.000000       17.01086 
1 1 1 12  -6  1  o 561.038 23.882  382.864   32.273  509.001   45.996  260.547   45.295  645.802 29.580  458.819 41.333  186.9824       50.82743 
1 1 1 12  -6  2  o 607.925 23.789  449.417   34.847  435.155   49.239  463.728   49.323  595.805 34.377  615.395 33.323  -19.58978      47.87703 
1 1 1 12  -6  3  o 285.301 16.052  98.828    11.012  0.0000    0.0000  98.828    11.012  ?       ?       285.301 16.052  0.000000       16.05183 
1 1 1 12  -6  4  o 589.075 22.847  421.766   32.431  442.228   39.265  377.843   57.528  602.395 27.068  552.490 43.480  49.90460       51.21709 
1 1 1 12  -6  5  o 365.779 14.554  162.108   12.827  153.038   16.820  174.712   19.828  354.819 19.713  378.911 21.767  -24.09180      29.36676 
1 1 1 12  -6  6  o 603.460 43.435  450.036   62.857  450.036   62.857  0.0000    0.0000  603.460 43.435  ?       ?       0.000000       43.43532 
1 1 1 12  -6  7  o 186.616 15.140  42.409    6.7627  38.710    7.6020  56.440    14.806  177.899 17.945  213.348 29.537  -35.44884      34.56084 
1 1 1 12  -6  8  o 707.711 30.139  611.008   51.378  634.122   65.804  574.917   82.228  718.777 38.056  680.027 50.445  38.74951       63.18996 
1 1 1 12  -6  9  o 762.659 29.332  709.021   53.906  733.412   65.406  657.365   95.184  774.073 35.090  725.555 54.743  48.51837       65.02372 
1 1 1 12  -6  10 o 386.512 23.065  181.930   21.425  0.0000    0.0000  181.930   21.425  ?       ?       386.512 23.065  0.000000       23.06522 
1 1 1 12  -6  11 o 342.814 16.547  142.601   13.655  146.710   17.212  135.624   22.430  347.238 20.624  332.633 28.197  14.60477       34.93421 
1 1 1 12  -6  12 o 386.614 18.725  181.562   17.426  174.968   22.006  192.647   28.534  378.714 24.195  396.377 30.042  -17.66220      38.57298 
1 1 1 12  -6  13 f 338.765 28.064  140.790   22.747  140.790   22.747  0.0000    0.0000  338.765 28.064  ?       ?       0.000000       28.06393 
1 1 1 12  -6  14 o 731.044 29.022  653.256   51.120  645.885   61.954  668.979   90.484  724.660 35.521  730.092 51.669  -5.431519      62.70078 
1 1 1 12  -6  15 o 535.739 23.939  349.939   30.884  328.954   49.555  363.266   39.492  514.741 40.195  544.292 30.171  -29.55170      50.25900 
1 1 1 12  -6  16 o 916.879 67.008  1088.21   147.303 0.0000    0.0000  1088.21   147.303 ?       ?       916.879 67.008  0.000000       67.00812 
1 1 1 12  -6  17 o 97.596  18.387  11.936    4.1734  6.6599    4.8544  26.885    8.1706  74.720  23.854  146.714 23.889  -71.99312      33.75901 
1 1 1 12  -6  18 o 155.728 14.927  29.661    5.5434  23.466    7.9823  35.431    7.7042  136.545 25.140  169.697 19.138  -33.15256      31.59621 
1 1 1 12  -6  19 o 46.471  19.817  -0.0562   3.9170  -0.0562   3.9170  0.0000    0.0000  46.471  19.817  ?       ?       0.000000       19.81704 
1 1 1 12  -6  20 o 163.520 18.954  32.991    7.3443  31.041    8.6891  37.870    13.743  157.607 23.558  171.765 34.343  -14.15831      41.64592 
1 1 1 12  -6  21 o 331.768 19.917  134.908   15.879  79.625    22.008  194.944   22.935  249.135 37.774  397.770 23.994  -148.6352      44.74984 
1 1 1 12  -6  22 o 455.977 36.297  263.952   39.627  0.0000    0.0000  263.952   39.627  ?       ?       455.977 36.297  0.000000       36.29657 
1 1 1 12  -6  23 o 286.676 18.779  101.062   12.926  67.079    17.742  139.503   18.870  228.576 33.114  335.394 23.452  -106.8188      40.57741 
1 1 1 12  -6  24 o 155.372 17.323  29.921    6.3875  23.716    8.3644  38.603    9.8935  135.697 26.483  174.843 24.077  -39.14565      35.79140 
1 1 1 12  -6  25 o 378.659 26.490  180.851   24.064  136.593   29.202  274.488   42.476  321.302 38.406  456.073 38.949  -134.7707      54.69972 
1 1 1 12  -6  26 o 134.745 21.686  23.110    6.8152  19.634    7.4765  40.189    16.574  122.698 26.046  170.296 40.841  -47.59801      48.43940 
1 1 1 12  -6  27 f 68.381  21.805  5.7772    4.0573  4.4393    4.8430  8.9267    7.4304  64.903  23.725  85.893  29.582  -20.99031      37.92032 
1 1 1 12  -6  28 o 107.714 33.993  15.604    9.8828  0.0000    0.0000  15.604    9.8828  ?       ?       107.714 33.993  0.000000       33.99317 
1 1 1 12  -6  29 o 95.712  22.472  12.074    5.1032  5.5646    6.1829  25.984    9.0388  71.873  26.712  139.124 27.883  -67.25098      38.61365 
1 1 1 12  -6  30 o 111.154 22.406  16.273    5.8049  15.114    7.1878  18.447    9.8436  105.281 27.853  114.490 33.494  -9.208427      43.56216 
1 1 1 12  -6  31 o 207.080 29.246  58.394    14.215  58.394    14.215  0.0000    0.0000  207.080 29.246  ?       ?       0.000000       29.24565 
1 1 1 12  -5  0  o 640.040 26.731  499.219   41.214  684.619   58.572  317.405   58.002  748.090 32.508  504.269 48.230  243.8211       58.16317 
1 1 1 12  -5  1  o 229.744 12.036  63.992    6.6523  69.449    9.4886  58.716    9.3290  238.928 16.552  219.452 17.760  19.47525       24.27715 
1 1 1 12  -5  2  o 578.288 33.432  410.075   46.477  0.0000    0.0000  410.075   46.477  ?       ?       578.288 33.432  0.000000       33.43225 
1 1 1 12  -5  3  o 371.219 23.577  168.045   21.021  167.113   25.846  169.868   36.130  369.182 29.237  369.467 41.206  -0.2843323     50.52460 
1 1 1 12  -5  4  o 184.083 10.338  41.082    4.5761  43.592    7.1340  39.328    5.9650  189.122 15.768  179.778 13.850  9.343216       20.98693 
1 1 1 12  -5  5  o 238.620 13.612  69.093    7.8091  63.902    12.700  72.249    9.9020  228.235 23.379  243.687 16.936  -15.45255      28.86934 
1 1 1 12  -5  6  o 866.721 48.834  932.176   101.771 932.176   101.771 0.0000    0.0000  866.721 48.834  ?       ?       0.000000       48.83426 
1 1 1 12  -5  7  o 393.656 18.598  188.129   17.625  186.096   28.664  189.366   22.349  389.609 30.722  394.273 23.587  -4.663330      38.73226 
1 1 1 12  -5  8  o 522.858 23.314  332.429   29.356  344.774   37.429  312.700   47.319  531.390 29.289  503.684 39.222  27.70593       48.95092 
1 1 1 12  -5  9  o 565.370 32.667  391.133   44.398  0.0000    0.0000  391.133   44.398  ?       ?       565.370 32.667  0.000000       32.66666 
1 1 1 12  -5  10 o 272.727 13.165  90.149    8.6424  81.967    12.010  98.937    12.446  259.389 19.317  285.246 18.168  -25.85651      26.51792 
1 1 1 12  -5  11 f 628.572 24.821  480.745   37.593  483.081   53.155  478.408   53.174  627.596 35.223  624.490 35.414  3.105652       49.94852 
1 1 1 12  -5  12 o 466.195 27.318  265.430   30.612  265.430   30.612  0.0000    0.0000  466.195 27.318  ?       ?       0.000000       27.31846 
1 1 1 12  -5  13 o 320.961 19.013  125.330   14.666  123.153   20.638  127.552   20.847  316.848 27.243  322.537 27.020  -5.689392      38.37045 
1 1 1 12  -5  14 o 448.636 23.851  245.457   25.740  223.537   36.309  267.603   36.496  425.357 35.687  466.489 32.611  -41.13260      48.34266 
1 1 1 12  -5  15 o 566.345 32.863  394.352   44.741  0.0000    0.0000  394.352   44.741  ?       ?       566.345 32.863  0.000000       32.86346 
1 1 1 12  -5  16 o 280.289 17.733  95.663    11.938  91.394    16.598  100.239   17.183  272.657 25.511  285.718 25.168  -13.06107      35.83563 
1 1 1 12  -5  17 o 315.262 18.033  121.015   13.668  119.568   15.484  126.120   29.088  312.954 20.608  317.095 38.804  -4.140503      43.93649 
1 1 1 12  -5  18 o 168.413 16.055  34.710    6.4487  25.702    8.6113  46.211    9.7307  142.896 25.915  193.730 21.148  -50.83438      33.44921 
1 1 1 12  -5  19 o 200.561 23.531  49.783    11.177  49.783    11.177  0.0000    0.0000  200.561 23.531  ?       ?       0.000000       23.53129 
1 1 1 12  -5  20 o 99.568  18.334  12.444    4.2447  8.3446    5.5775  18.087    6.5436  82.489  25.462  119.559 23.508  -37.06950      34.65505 
1 1 1 12  -5  21 o 454.580 24.726  254.821   27.033  177.607   37.855  335.184   38.619  371.138 43.045  518.524 30.991  -147.3870      53.04089 
1 1 1 12  -5  22 o 218.348 24.625  59.493    12.755  0.0000    0.0000  59.493    12.755  ?       ?       218.348 24.625  0.000000       24.62527 
1 1 1 12  -5  23 o 37.166  16.576  -1.1955   3.0184  0.3772    3.8035  -3.8709   4.9608  46.912  19.744  43.633  20.146  3.279282       28.20824 
1 1 1 12  -5  24 o 273.228 18.714  92.137    12.270  67.219    16.761  120.908   18.010  228.574 31.186  311.007 24.177  -82.43329      39.46010 
1 1 1 12  -5  25 o 227.419 26.003  65.662    14.020  65.662    14.020  0.0000    0.0000  227.419 26.003  ?       ?       0.000000       26.00302 
1 1 1 12  -5  26 o 255.868 18.113  81.178    11.117  46.693    14.752  126.503   16.912  187.181 33.891  317.716 22.188  -130.5342      40.50767 
1 1 1 12  -5  27 o 71.889  28.671  3.9795    7.4908  0.0000    0.0000  3.9795    7.4908  ?       ?       71.889  28.671  0.000000       28.67069 
1 1 1 12  -5  28 o 379.052 27.347  186.351   24.858  194.973   40.353  181.078   31.556  364.840 46.897  364.217 36.374  0.6230164      59.34919 
1 1 1 12  -5  29 o 184.801 19.575  43.348    8.6009  29.137    10.814  67.817    14.190  145.383 31.705  227.473 26.323  -82.09059      41.20842 
1 1 1 12  -5  30 o 76.699  24.084  7.6251    4.9667  7.6251    4.9667  0.0000    0.0000  76.699  24.084  ?       ?       0.000000       24.08379 
1 1 1 12  -5  31 o 56.512  20.815  3.4077    3.7393  -0.5846   4.3288  15.144    7.4220  46.257  20.273  104.467 28.598  -58.21065      35.05451 
1 1 1 12  -4  0  o 158.938 10.114  30.654    3.8609  28.889    5.1019  33.018    5.9063  153.904 13.880  164.484 15.040  -10.57932      20.46575 
1 1 1 12  -4  1  o 153.230 12.982  28.603    4.7574  0.0000    0.0000  28.603    4.7574  ?       ?       153.230 12.982  0.000000       12.98214 
1 1 1 12  -4  2  o 651.336 23.477  516.210   36.856  534.088   48.569  491.938   56.590  660.735 30.530  632.004 37.254  28.73096       48.16574 
1 1 1 12  -4  3  o 46.383  17.299  1.9627    2.5974  2.2963    4.0953  1.7382    3.3595  55.210  21.446  49.456  19.363  5.754498       28.89404 
1 1 1 12  -4  4  o 51.596  17.838  2.9044    2.7028  4.1793    3.3170  0.3859    4.6622  60.076  19.761  52.015  21.874  8.060902       29.47818 
1 1 1 12  -4  5  o 507.912 29.770  315.599   36.345  315.599   36.345  0.0000    0.0000  507.912 29.770  ?       ?       0.000000       29.76998 
1 1 1 12  -4  6  o 446.891 18.173  242.343   19.566  245.316   23.534  235.688   35.210  449.120 21.769  437.939 33.558  11.18054       40.00043 
1 1 1 12  -4  7  o 747.253 29.221  681.075   52.614  670.332   92.905  686.147   63.838  732.811 52.868  748.223 35.441  -15.41235      63.64831 
1 1 1 12  -4  8  o 610.496 33.525  456.328   49.222  0.0000    0.0000  456.328   49.222  ?       ?       610.496 33.525  0.000000       33.52506 
1 1 1 12  -4  9  o 327.762 13.230  130.114   10.448  135.548   13.725  122.628   16.110  334.183 17.068  317.330 21.149  16.85321       27.17771 
1 1 1 12  -4  10 o 249.534 14.508  75.575    8.7023  79.283    14.453  73.467    10.899  254.468 23.803  245.590 18.519  8.878204       30.15826 
1 1 1 12  -4  11 o 499.103 29.299  304.411   35.149  304.411   35.149  0.0000    0.0000  499.103 29.299  ?       ?       0.000000       29.29942 
1 1 1 12  -4  12 o 651.636 37.751  522.449   59.136  492.768   72.311  582.386   102.756 629.144 47.969  676.774 63.637  -47.63037      79.69115 
1 1 1 12  -4  13 o 386.823 21.284  182.163   19.800  183.558   27.864  180.740   28.141  386.690 30.083  383.573 30.643  3.117126       42.94209 
1 1 1 12  -4  14 o 714.900 40.812  632.501   70.147  0.0000    0.0000  632.501   70.147  ?       ?       714.900 40.812  0.000000       40.81236 
1 1 1 12  -4  15 o 224.402 23.303  61.900    12.441  0.0000    0.0000  61.900    12.441  ?       ?       224.402 23.303  0.000000       23.30306 
1 1 1 12  -4  16 o 114.283 13.720  16.037    3.7097  14.901    4.4458  18.640    6.7315  109.522 17.395  121.688 23.766  -12.16630      29.45148 
1 1 1 12  -4  17 o 99.838  16.007  12.384    3.7278  15.552    5.2203  9.0885    5.3251  111.442 20.144  85.370  24.536  26.07261       31.74593 
1 1 1 12  -4  18 o 381.512 30.331  179.850   27.707  179.850   27.707  0.0000    0.0000  381.512 30.331  ?       ?       0.000000       30.33100 
1 1 1 12  -4  19 o 282.491 17.868  97.393    12.124  90.743    16.995  104.286   17.301  270.880 26.318  290.911 24.872  -20.03104      36.21131 
1 1 1 12  -4  20 o 349.329 20.359  149.421   17.096  126.812   23.838  173.365   24.531  318.539 31.405  374.323 27.334  -55.78387      41.63454 
1 1 1 12  -4  21 o 239.137 24.923  71.106    14.178  0.0000    0.0000  71.106    14.178  ?       ?       239.137 24.923  0.000000       24.92329 
1 1 1 12  -4  22 o 158.013 16.297  30.750    6.1281  20.950    8.1991  43.153    9.2239  127.655 27.422  186.466 20.846  -58.81118      34.44614 
1 1 1 12  -4  23 o 166.102 16.658  34.040    6.5899  19.312    8.7164  53.691    10.068  121.753 29.880  208.064 20.301  -86.31057      36.12432 
1 1 1 12  -4  24 o 231.234 26.640  67.760    14.601  67.760    14.601  0.0000    0.0000  231.234 26.640  ?       ?       0.000000       26.64024 
1 1 1 12  -4  25 o 76.855  18.943  7.5697    3.4920  1.5810    4.3772  18.052    5.7912  53.509  21.714  119.091 20.904  -65.58257      30.14089 
1 1 1 12  -4  26 o 69.981  20.481  6.2104    3.6800  6.0471    4.3539  6.6190    6.8863  70.185  22.609  77.817  28.314  -7.631943      36.23296 
1 1 1 12  -4  27 o 157.683 29.676  33.044    10.883  0.0000    0.0000  33.044    10.883  ?       ?       157.683 29.676  0.000000       29.67622 
1 1 1 12  -4  28 f 267.068 19.990  89.908    12.796  63.566    16.756  126.764   19.819  216.447 33.116  312.564 26.514  -96.11650      42.42276 
1 1 1 12  -4  29 o 166.519 18.730  35.162    7.3994  28.595    9.3608  46.098    12.081  145.960 27.575  186.092 27.735  -40.13156      39.11013 
1 1 1 12  -4  30 o 48.232  20.437  0.5155    4.1203  0.5155    4.1203  0.0000    0.0000  48.232  20.437  ?       ?       0.000000       20.43719 
1 1 1 12  -4  31 o 174.700 19.161  39.104    7.9489  29.735    9.7984  57.139    13.595  146.956 28.647  205.269 28.175  -58.31361      40.18079 
1 1 1 12  -3  0  o 816.685 46.340  829.951   90.993  0.0000    0.0000  829.951   90.993  ?       ?       816.685 46.340  0.000000       46.34013 
1 1 1 12  -3  1  o 302.015 14.363  110.651   10.443  121.260   16.161  103.046   13.683  315.293 21.357  290.789 19.605  24.50302       28.99145 
1 1 1 12  -3  2  o 401.088 16.314  195.186   15.765  207.907   22.290  182.454   22.299  413.055 22.436  386.593 24.011  26.46112       32.86179 
1 1 1 12  -3  3  o 390.764 15.040  185.130   14.162  194.710   21.963  178.311   18.529  399.643 22.859  382.824 20.119  16.81915       30.45137 
1 1 1 12  -3  4  o 270.652 15.111  88.950    9.8345  88.950    9.8345  0.0000    0.0000  270.652 15.111  ?       ?       0.000000       15.11076 
1 1 1 12  -3  5  o 587.377 23.224  419.781   32.868  410.398   58.367  424.138   39.773  575.538 42.302  589.365 28.033  -13.82727      50.74725 
1 1 1 12  -3  6  o 618.805 24.187  465.983   36.065  447.564   50.944  484.487   51.063  603.740 35.103  628.615 33.770  -24.87573      48.70972 
1 1 1 12  -3  7  o 1058.20 59.020  1406.03   150.185 0.0000    0.0000  1406.03   150.185 ?       ?       1058.20 59.020  0.000000       59.02029 
1 1 1 12  -3  8  o 1097.54 47.103  1489.65   124.521 1520.59   159.992 1442.11   198.314 1100.49 60.451  1058.06 78.188  42.42993       98.83207 
1 1 1 12  -3  9  o 480.293 22.344  280.447   25.838  295.914   41.854  270.923   32.844  490.780 35.565  470.894 29.031  19.88602       45.90939 
1 1 1 12  -3  10 o 965.021 41.300  1145.47   95.998  1122.84   153.104 1160.12   123.231 940.743 67.868  965.381 53.078  -24.63794      86.15891 
1 1 1 12  -3  11 o 401.511 31.083  197.722   29.896  197.722   29.896  0.0000    0.0000  401.511 31.083  ?       ?       0.000000       31.08345 
1 1 1 12  -3  12 o 128.027 18.268  20.257    5.4864  16.609    6.6810  27.812    9.6145  114.717 24.843  148.792 27.787  -34.07450      37.27319 
1 1 1 12  -3  13 o 851.029 42.130  895.577   86.291  884.590   121.978 906.585   122.091 835.078 60.921  845.936 60.174  -10.85791      85.62909 
1 1 1 12  -3  14 o 158.419 22.488  31.097    8.3593  0.0000    0.0000  31.097    8.3593  ?       ?       158.419 22.488  0.000000       22.48762 
1 1 1 12  -3  15 o 506.431 30.407  314.838   37.006  271.333   63.677  337.024   45.473  459.570 58.732  522.221 36.294  -62.65027      69.04142 
1 1 1 12  -3  16 o 256.394 16.926  80.054    10.419  75.601    14.386  84.966    15.109  247.943 24.347  263.040 24.058  -15.09750      34.22834 
1 1 1 12  -3  17 o 743.109 54.079  703.735   96.356  703.735   96.356  0.0000    0.0000  743.109 54.079  ?       ?       0.000000       54.07912 
1 1 1 12  -3  18 o 96.373  13.879  11.483    3.1362  13.245    3.7499  7.3817    5.7212  103.376 15.503  79.216  25.947  24.15972       30.22531 
1 1 1 12  -3  19 o 363.235 20.606  161.344   17.996  164.829   25.214  157.725   25.693  364.926 28.854  356.529 30.132  8.397675       41.71870 
1 1 1 12  -3  20 o 360.737 29.631  161.938   25.578  0.0000    0.0000  161.938   25.578  ?       ?       360.737 29.631  0.000000       29.63075 
1 1 1 12  -3  21 o 593.978 30.624  440.199   43.767  411.606   61.575  469.394   62.221  563.276 45.671  604.101 42.942  -40.82538      62.68884 
1 1 1 12  -3  22 o 413.036 22.773  210.716   22.621  144.278   31.525  281.229   32.477  333.525 39.945  474.409 28.487  -140.8846      49.06250 
1 1 1 12  -3  23 o 334.560 30.839  142.182   24.629  142.182   24.629  0.0000    0.0000  334.560 30.839  ?       ?       0.000000       30.83900 
1 1 1 12  -3  24 o 71.915  19.573  6.5854    3.4885  6.9552    4.2619  5.8345    6.0728  74.331  22.117  73.693  26.620  0.6381989      34.60908 
1 1 1 12  -3  25 o 186.951 17.147  43.324    7.6533  31.101    9.7421  63.029    12.369  154.976 27.020  223.576 23.255  -68.60020      35.64929 
1 1 1 12  -3  26 o 137.174 43.301  26.331    16.035  0.0000    0.0000  26.331    16.035  ?       ?       137.174 43.301  0.000000       43.30149 
1 1 1 12  -3  27 f 313.914 20.688  123.897   15.591  83.921    20.611  177.367   23.838  248.740 35.314  371.001 26.794  -122.2615      44.32842 
1 1 1 12  -3  28 f 139.413 19.757  24.823    6.4637  17.949    7.7730  40.232    11.637  115.183 28.186  173.562 28.780  -58.37933      40.28334 
1 1 1 12  -3  29 o 72.138  24.344  6.4365    5.0278  6.4365    5.0278  0.0000    0.0000  72.138  24.344  ?       ?       0.000000       24.34410 
1 1 1 12  -3  30 o 132.870 19.300  22.754    6.0100  13.803    7.2354  42.671    10.793  100.024 28.554  178.970 25.718  -78.94604      38.42838 
1 1 1 12  -3  31 o 122.237 32.510  21.437    9.7599  0.0000    0.0000  21.437    9.7599  ?       ?       122.237 32.510  0.000000       32.51044 
1 1 1 12  -2  0  o 873.271 48.435  953.074   101.715 0.0000    0.0000  953.074   101.715 ?       ?       873.271 48.435  0.000000       48.43496 
1 1 1 12  -2  1  o 126.416 12.043  19.504    3.6310  20.872    5.9312  18.684    4.5921  129.726 19.544  123.201 15.802  6.525421       25.13344 
1 1 1 12  -2  2  o 721.986 28.264  637.094   49.170  638.544   69.497  635.640   69.577  718.289 40.237  716.586 40.381  1.703125       57.00575 
1 1 1 12  -2  3  o 264.621 17.339  85.227    11.016  85.227    11.016  0.0000    0.0000  264.621 17.339  ?       ?       0.000000       17.33867 
1 1 1 12  -2  4  o 627.423 24.592  479.605   37.178  486.798   52.558  472.401   52.598  629.263 34.731  619.674 35.304  9.589050       49.52399 
1 1 1 12  -2  5  o 627.602 24.848  479.773   37.575  486.708   66.618  476.538   45.505  626.061 44.363  624.120 30.290  1.940796       53.71738 
1 1 1 12  -2  6  o 559.558 40.416  386.928   54.230  0.0000    0.0000  386.928   54.230  ?       ?       559.558 40.416  0.000000       40.41605 
1 1 1 12  -2  7  o 494.593 21.689  297.354   25.835  311.189   32.949  275.274   41.626  505.016 27.124  472.725 36.762  32.29083       45.68558 
1 1 1 12  -2  8  o 644.437 25.240  505.365   39.194  500.324   55.410  510.412   55.446  638.549 36.090  645.073 35.742  -6.524231      50.79377 
1 1 1 12  -2  9  o 296.073 17.542  106.512   12.483  108.623   17.640  104.395   17.666  298.053 24.737  292.066 25.304  5.987122       35.38623 
1 1 1 12  -2  10 o 872.701 48.236  943.835   101.233 943.835   101.233 0.0000    0.0000  872.701 48.236  ?       ?       0.000000       48.23561 
1 1 1 12  -2  11 o 310.554 14.171  116.912   10.597  117.950   15.045  115.890   14.929  311.268 20.128  308.524 20.153  2.743927       28.48325 
1 1 1 12  -2  12 o 1386.86 60.140  2423.35   200.883 2486.16   258.299 2327.21   319.564 1385.79 77.514  1309.08 101.916 76.70850       128.0445 
1 1 1 12  -2  13 o 711.168 40.742  625.324   69.658  0.0000    0.0000  625.324   69.658  ?       ?       711.168 40.742  0.000000       40.74194 
1 1 1 12  -2  14 o 427.112 22.855  222.419   23.481  231.063   33.147  213.712   33.268  433.347 31.906  416.294 33.381  17.05344       46.17688 
1 1 1 12  -2  15 o 412.992 22.273  208.000   22.125  215.928   31.256  200.038   31.323  418.821 31.135  402.678 32.495  16.14288       45.00358 
1 1 1 12  -2  16 f 325.517 27.023  130.283   21.045  130.283   21.045  0.0000    0.0000  325.517 27.023  ?       ?       0.000000       27.02314 
1 1 1 12  -2  17 o 477.402 29.026  280.300   33.297  284.415   40.742  272.025   57.778  478.736 35.503  460.610 52.918  18.12546       63.72436 
1 1 1 12  -2  18 o 329.403 19.193  132.417   15.197  133.086   21.332  131.728   21.656  328.472 27.142  326.631 27.725  1.841217       38.79842 
1 1 1 12  -2  19 o 354.493 29.162  155.846   24.737  0.0000    0.0000  155.846   24.737  ?       ?       354.493 29.162  0.000000       29.16194 
1 1 1 12  -2  20 o 392.629 21.813  189.269   20.595  197.144   28.934  181.182   29.320  397.656 30.369  380.363 32.233  17.29303       44.28544 
1 1 1 12  -2  21 f 331.572 19.375  134.894   15.442  125.848   21.549  144.442   22.139  317.260 28.436  340.550 27.152  -23.29010      39.31731 
1 1 1 12  -2  22 o 406.565 32.528  209.451   31.662  209.451   31.662  0.0000    0.0000  406.565 32.528  ?       ?       0.000000       32.52830 
1 1 1 12  -2  23 o 194.764 15.858  46.661    7.3920  29.213    9.8278  69.391    11.217  150.442 28.092  236.663 19.814  -86.22063      34.37639 
1 1 1 12  -2  24 o 353.416 20.879  155.129   17.736  101.543   24.138  218.005   26.146  277.271 36.980  415.954 26.169  -138.6836      45.30280 
1 1 1 12  -2  25 o 334.986 30.549  144.958   24.435  0.0000    0.0000  144.958   24.435  ?       ?       334.986 30.549  0.000000       30.54940 
1 1 1 12  -2  26 o 137.258 17.892  23.677    5.7881  16.606    7.2765  35.857    9.5508  111.955 27.195  166.958 24.417  -55.00269      36.54771 
1 1 1 12  -2  27 o 255.685 19.179  82.025    11.753  63.671    15.443  107.286   18.117  219.177 29.968  287.987 26.349  -68.80983      39.90484 
1 1 1 12  -2  28 o 97.042  24.336  12.541    5.6907  12.541    5.6907  0.0000    0.0000  97.042  24.336  ?       ?       0.000000       24.33635 
1 1 1 12  -2  29 o 263.111 19.460  87.803    12.273  61.087    15.644  130.576   19.794  211.010 31.686  315.179 26.252  -104.1689      41.14820 
1 1 1 12  -2  30 o 109.444 21.720  15.840    5.5364  13.299    6.5644  22.102    10.305  98.468  26.870  123.767 33.621  -25.29957      43.03932 
1 1 1 12  -1  0  o 599.493 21.796  437.380   31.494  459.874   41.472  406.735   48.406  613.107 28.092  574.359 35.076  38.74872       44.93924 
1 1 1 12  -1  1  o 416.116 19.067  210.548   19.104  210.378   30.804  210.655   24.352  413.473 31.087  415.263 24.398  -1.790314      39.51759 
1 1 1 12  -1  2  o 962.942 55.539  1171.58   128.568 1171.58   128.568 0.0000    0.0000  962.942 55.539  ?       ?       0.000000       55.53896 
1 1 1 12  -1  3  f 286.333 11.426  99.302    7.8828  105.437   10.326  90.733    12.203  294.760 14.556  272.889 18.635  21.87149       23.64593 
1 1 1 12  -1  4  o 716.581 25.803  625.998   44.566  612.268   68.399  636.126   58.749  703.659 40.433  719.809 33.902  -16.15027      52.76536 
1 1 1 12  -1  5  o 532.954 25.760  346.441   33.047  0.0000    0.0000  346.441   33.047  ?       ?       532.954 25.760  0.000000       25.76037 
1 1 1 12  -1  6  o 545.059 25.901  362.183   33.986  410.428   47.061  309.598   49.133  578.352 33.853  500.029 41.061  78.32346       53.21709 
1 1 1 12  -1  7  o 1216.20 53.962  1844.89   158.047 2033.85   251.459 1721.50   203.200 1249.26 83.861  1159.43 72.964  89.83093       111.1589 
1 1 1 12  -1  8  o 519.185 22.667  327.721   28.343  345.399   36.131  299.439   45.699  532.002 28.232  492.811 38.721  39.19073       47.92069 
1 1 1 12  -1  9  o 561.798 41.018  389.410   55.250  389.410   55.250  0.0000    0.0000  561.798 41.018  ?       ?       0.000000       41.01842 
1 1 1 12  -1  10 o 801.297 30.927  783.892   59.717  769.567   84.428  798.234   84.477  789.201 44.492  804.141 43.678  -14.94025      62.34792 
1 1 1 12  -1  11 o 900.688 39.151  997.663   84.930  989.824   135.573 1002.73   108.960 883.719 63.978  897.531 50.488  -13.81189      81.49982 
1 1 1 12  -1  12 o 433.498 32.731  231.016   34.002  0.0000    0.0000  231.016   34.002  ?       ?       433.498 32.731  0.000000       32.73101 
1 1 1 12  -1  13 o 1260.21 56.853  2002.28   172.527 2124.15   274.609 1922.81   221.758 1257.26 91.089  1214.83 75.992  42.43213       118.6250 
1 1 1 12  -1  14 o 165.536 12.059  33.321    4.7861  37.802    6.0599  25.890    7.8029  176.124 14.377  144.124 23.214  31.99985       27.30505 
1 1 1 12  -1  15 o 442.770 33.666  242.088   35.718  242.088   35.718  0.0000    0.0000  442.770 33.666  ?       ?       0.000000       33.66628 
1 1 1 12  -1  16 o 159.180 14.548  30.949    5.5290  32.019    7.7721  29.853    7.8671  161.034 20.452  155.201 21.579  5.833038       29.73114 
1 1 1 12  -1  17 o 221.638 15.725  59.871    8.3595  62.491    11.665  57.106    11.986  225.508 21.694  215.149 23.454  10.35849       31.94868 
1 1 1 12  -1  18 o 480.563 36.447  288.439   41.971  0.0000    0.0000  288.439   41.971  ?       ?       480.563 36.447  0.000000       36.44733 
1 1 1 12  -1  19 o 374.516 20.987  171.806   18.900  174.131   26.572  169.426   26.887  374.384 29.641  368.971 30.455  5.412842       42.49776 
1 1 1 12  -1  20 o 359.426 20.510  158.521   17.724  156.597   24.901  160.495   25.233  354.236 29.381  358.637 29.400  -4.400818      41.56467 
1 1 1 12  -1  21 o 265.279 19.714  86.635    12.536  86.584    15.297  86.739    21.873  263.888 24.283  259.826 35.821  4.062012       43.27588 
1 1 1 12  -1  22 o 123.667 18.638  19.146    5.3920  19.444    6.3122  18.340    10.371  123.867 21.909  118.660 34.283  5.207458       40.68615 
1 1 1 12  -1  23 o 282.033 18.383  98.153    12.449  90.921    16.708  107.179   18.665  268.441 26.110  291.292 26.843  -22.85141      37.44709 
1 1 1 12  -1  24 o 241.011 27.080  74.083    15.484  0.0000    0.0000  74.083    15.484  ?       ?       241.011 27.080  0.000000       27.08007 
1 1 1 12  -1  25 f 176.440 16.611  38.642    6.9923  32.749    8.9385  47.936    11.225  159.927 23.881  193.780 24.543  -33.85307      34.24416 
1 1 1 12  -1  26 o 72.243  20.531  6.6992    3.7491  6.5849    4.2534  7.0973    7.9375  72.178  22.228  81.225  30.251  -9.046829      37.53953 
1 1 1 12  -1  27 o 145.384 22.473  27.316    7.6338  27.316    7.6338  0.0000    0.0000  145.384 22.473  ?       ?       0.000000       22.47342 
1 1 1 12  -1  28 o 78.233  20.801  8.0216    3.9962  7.0783    4.5763  11.051    8.2011  74.191  23.091  92.034  31.091  -17.84261      38.72835 
1 1 1 12  -1  29 o 116.355 20.317  17.631    5.4996  14.135    6.5656  25.851    10.069  101.822 26.468  135.729 31.357  -33.90670      41.03452 
1 1 1 12  -1  30 o 167.448 40.974  43.039    16.427  0.0000    0.0000  43.039    16.427  ?       ?       167.448 40.974  0.000000       40.97437 
1 1 1 12  0   0  o 934.245 40.064  1080.44   90.153  1055.50   143.494 1096.71   115.879 904.282 66.186  933.687 51.608  -29.40454      83.92861 
1 1 1 12  0   1  f 383.552 22.557  179.508   20.795  179.508   20.795  0.0000    0.0000  383.552 22.557  ?       ?       0.000000       22.55682 
1 1 1 12  0   2  o 40.584  16.157  1.0076    2.3749  0.7504    2.6696  1.9833    5.1993  41.440  16.905  59.247  23.799  -17.80749      29.19138 
1 1 1 12  0   3  o 389.764 17.967  184.573   16.861  181.424   21.374  189.760   27.435  385.609 23.065  393.182 29.109  -7.573151      37.13876 
1 1 1 12  0   4  o 324.219 13.748  127.426   10.737  126.732   15.132  128.129   15.237  322.646 19.518  324.422 19.544  -1.776276      27.62109 
1 1 1 12  0   5  o 686.025 48.865  587.140   80.402  0.0000    0.0000  587.140   80.402  ?       ?       686.025 48.865  0.000000       48.86530 
1 1 1 12  0   6  o 983.505 47.411  1199.89   112.241 1204.01   129.208 1187.20   226.579 980.809 54.784  934.516 102.086 46.29242       115.8571 
1 1 1 12  0   7  o 678.979 26.792  561.595   43.831  581.810   61.974  541.363   61.999  688.165 37.444  663.287 38.887  24.87878       53.98388 
1 1 1 12  0   8  o 636.102 35.367  496.179   54.100  496.179   54.100  0.0000    0.0000  636.102 35.367  ?       ?       0.000000       35.36721 
1 1 1 12  0   9  o 443.216 23.033  239.044   24.562  234.269   34.693  243.843   34.778  436.880 33.140  445.898 32.530  -9.018311      46.43784 
1 1 1 12  0   10 o 442.360 23.040  238.180   24.521  243.072   34.646  233.269   34.709  445.103 32.464  435.817 33.239  9.285706       46.46266 
1 1 1 12  0   11 o 1321.32 98.432  2350.83   311.741 0.0000    0.0000  2350.83   311.741 ?       ?       1321.32 98.432  0.000000       98.43190 
1 1 1 12  0   12 o 1284.67 74.949  2138.32   231.444 2114.19   401.239 2150.35   283.331 1176.31 144.307 1264.78 93.450  -88.47424      171.9225 
1 1 1 12  0   13 o 817.743 35.551  822.660   70.018  819.134   89.713  828.155   111.995 810.879 46.016  808.207 57.779  2.671936       73.86364 
1 1 1 12  0   14 o 117.210 13.786  16.858    3.8266  13.827    5.2952  20.171    5.5361  104.761 21.653  127.642 18.504  -22.88116      28.48212 
1 1 1 12  0   15 o 572.283 41.974  408.496   57.588  408.496   57.588  0.0000    0.0000  572.283 41.974  ?       ?       0.000000       41.97351 
1 1 1 12  0   16 o 178.227 14.271  38.727    6.0892  37.574    8.4509  39.971    8.7816  174.618 20.432  180.151 20.558  -5.532440      28.98491 
1 1 1 12  0   17 o 624.042 45.587  492.093   68.206  0.0000    0.0000  492.093   68.206  ?       ?       624.042 45.587  0.000000       45.58667 
1 1 1 12  0   18 o 259.667 19.136  82.537    11.912  81.127    20.161  83.294    14.765  253.779 33.741  259.887 23.796  -6.107513      41.28794 
1 1 1 12  0   19 o 792.300 40.240  794.837   76.719  782.376   108.393 807.346   108.601 765.870 59.079  779.184 58.151  -13.31421      82.89689 
1 1 1 12  0   20 o 45.571  17.418  1.7392    2.6703  -1.1690   3.6458  5.1048    3.9221  41.573  18.397  65.713  21.481  -24.13987      28.28193 
1 1 1 12  0   21 o 170.182 21.024  36.092    8.4544  36.092    8.4544  0.0000    0.0000  170.182 21.024  ?       ?       0.000000       21.02384 
1 1 1 12  0   22 o 483.075 26.157  291.839   30.392  294.399   42.442  289.144   43.541  476.918 37.154  471.380 38.598  5.538757       53.57463 
1 1 1 12  0   23 o 294.850 27.750  110.418   19.521  0.0000    0.0000  110.418   19.521  ?       ?       294.850 27.750  0.000000       27.74961 
1 1 1 12  0   24 o 431.168 24.687  234.123   25.591  250.217   35.344  216.387   37.101  438.139 33.671  402.660 38.639  35.47873       51.25175 
1 1 1 12  0   25 o 306.266 19.518  116.988   14.357  114.416   19.146  120.292   21.699  298.662 26.840  304.151 29.938  -5.488556      40.20786 
1 1 1 12  0   26 o 96.878  19.435  12.098    4.3873  11.399    5.0970  14.099    8.6190  93.220  22.832  102.739 31.642  -9.518547      39.01946 
1 1 1 12  0   27 f 54.172  21.453  2.2444    4.1654  1.6276    4.3630  8.5954    14.000  53.027  21.619  95.696  38.833  -42.66872      44.44467 
1 1 1 12  0   28 o 256.480 18.619  83.057    11.450  83.464    14.694  82.426    18.271  253.266 24.330  245.921 31.496  7.344696       39.79944 
1 1 1 12  0   29 o 154.184 31.847  33.459    11.462  0.0000    0.0000  33.459    11.462  ?       ?       154.184 31.847  0.000000       31.84736 
1 1 1 12  1   0  o 604.334 23.518  445.109   34.247  443.643   41.872  448.073   59.520  601.876 28.901  600.442 41.311  1.434082       50.41703 
1 1 1 12  1   1  o 1184.75 57.602  1779.14   164.263 1779.14   164.263 0.0000    0.0000  1184.75 57.602  ?       ?       0.000000       57.60201 
1 1 1 12  1   2  f 400.604 16.292  194.758   15.724  197.459   22.131  192.005   22.344  402.346 22.877  396.630 23.439  5.715851       32.75281 
1 1 1 12  1   3  o 647.855 27.497  512.625   42.909  484.978   68.518  530.464   55.038  623.671 45.826  656.757 34.836  -33.08539      57.56382 
1 1 1 12  1   4  o 212.480 12.774  54.806    6.5226  0.0000    0.0000  54.806    6.5226  ?       ?       212.480 12.774  0.000000       12.77415 
1 1 1 12  1   5  o 846.503 40.714  883.703   82.962  883.044   118.578 884.336   116.114 836.506 59.096  837.934 57.751  -1.428406      82.62885 
1 1 1 12  1   6  o 1803.59 72.541  4159.69   315.219 4135.94   384.561 4208.31   550.300 1771.63 90.208  1701.68 135.057 69.95166       162.4124 
1 1 1 12  1   7  o 315.479 19.329  121.058   14.651  121.058   14.651  0.0000    0.0000  315.479 19.329  ?       ?       0.000000       19.32932 
1 1 1 12  1   8  o 1070.94 42.050  1411.59   108.509 1455.79   190.137 1390.24   132.141 1066.25 74.329  1057.49 51.917  8.757446       90.66480 
1 1 1 12  1   9  o 425.596 18.708  219.869   19.176  202.615   30.982  230.583   24.414  406.337 31.836  435.205 23.321  -28.86734      39.46400 
1 1 1 12  1   10 o 337.757 26.448  139.608   21.394  0.0000    0.0000  139.608   21.394  ?       ?       337.757 26.448  0.000000       26.44791 
1 1 1 12  1   11 o 806.638 46.219  808.097   89.631  763.668   155.511 830.198   109.681 758.328 86.486  812.196 56.284  -53.86810      103.1881 
1 1 1 12  1   12 o 1558.48 80.274  3187.81   301.015 3012.20   425.628 3363.55   425.773 1438.44 123.765 1536.83 115.602 -98.39343      169.3565 
1 1 1 12  1   13 o 271.866 16.715  89.909    10.918  89.152    15.369  90.680    15.511  269.643 23.855  271.960 23.866  -2.316559      33.74446 
1 1 1 12  1   14 o 613.307 44.895  470.413   66.015  470.413   66.015  0.0000    0.0000  613.307 44.895  ?       ?       0.000000       44.89536 
1 1 1 12  1   15 o 56.581  17.461  3.8727    2.6230  3.7479    3.4190  4.0513    4.0894  58.287  20.067  61.904  21.903  -3.616695      29.70567 
1 1 1 12  1   16 o 269.115 16.654  88.214    10.767  93.640    15.170  82.705    15.285  276.220 22.956  259.118 24.733  17.10184       33.74453 
1 1 1 12  1   17 o 740.381 54.456  707.695   96.657  0.0000    0.0000  707.695   96.657  ?       ?       740.381 54.456  0.000000       54.45629 
1 1 1 12  1   18 o 273.256 16.735  91.128    10.987  91.209    15.436  91.045    15.643  271.887 23.754  271.553 24.111  0.3347778      33.84682 
1 1 1 12  1   19 o 187.742 14.636  43.088    6.5814  42.123    9.2811  44.065    9.3343  184.334 21.243  188.678 20.839  -4.344360      29.75764 
1 1 1 12  1   20 o 270.090 24.050  90.602    15.518  90.602    15.518  0.0000    0.0000  270.090 24.050  ?       ?       0.000000       24.04991 
1 1 1 12  1   21 o 177.173 14.646  38.504    6.2086  39.292    8.5405  37.620    9.0416  177.725 20.267  173.370 22.104  4.354599       29.98847 
1 1 1 12  1   22 o 206.073 15.479  52.195    7.6446  55.056    10.187  48.508    11.566  210.354 20.312  195.799 25.039  14.55557       32.24181 
1 1 1 12  1   23 o 194.900 23.976  48.101    11.044  0.0000    0.0000  48.101    11.044  ?       ?       194.900 23.976  0.000000       23.97607 
1 1 1 12  1   24 f 375.415 21.284  176.135   19.211  163.044   26.130  191.539   28.343  354.611 30.827  384.551 30.786  -29.93948      43.56725 
1 1 1 12  1   25 o 172.182 15.516  36.781    6.3809  33.266    8.0111  42.881    10.553  161.864 20.994  182.562 24.567  -20.69827      32.31589 
1 1 1 12  1   26 o 149.338 19.901  28.395    6.9967  28.395    6.9967  0.0000    0.0000  149.338 19.901  ?       ?       0.000000       19.90111 
1 1 1 12  1   27 o 128.525 17.042  20.908    5.1579  19.582    6.0748  24.334    9.7630  122.786 21.263  132.706 31.031  -9.919868      37.61640 
1 1 1 12  1   28 o 167.839 59.231  53.094    29.890  0.0000    0.0000  53.094    29.890  ?       ?       167.839 59.231  0.000000       59.23142 
1 1 1 12  1   29 o 114.279 30.793  18.479    8.6861  0.0000    0.0000  18.479    8.6861  ?       ?       114.279 30.793  0.000000       30.79349 
1 1 1 12  2   0  o 923.917 44.248  1061.49   98.412  1061.49   98.412  0.0000    0.0000  923.917 44.248  ?       ?       0.000000       44.24838 
1 1 1 12  2   1  o 204.439 9.4781  50.623    4.6653  47.623    7.0212  52.995    6.2427  197.774 14.813  208.936 12.432  -11.16226      19.33830 
1 1 1 12  2   2  o 681.855 26.557  567.352   43.634  576.828   52.888  547.152   77.217  685.860 32.029  661.212 48.714  24.64807       58.29996 
1 1 1 12  2   3  o 587.129 42.140  427.520   59.336  0.0000    0.0000  427.520   59.336  ?       ?       587.129 42.140  0.000000       42.14046 
1 1 1 12  2   4  o 585.428 24.795  417.483   34.966  428.251   38.775  370.621   80.890  592.407 27.184  538.119 63.485  54.28772       69.05994 
1 1 1 12  2   5  o 349.486 16.559  148.222   13.932  144.532   17.524  154.560   22.967  344.515 21.171  355.377 26.970  -10.86200      34.28721 
1 1 1 12  2   6  o 877.992 48.555  956.557   102.520 956.557   102.520 0.0000    0.0000  877.992 48.555  ?       ?       0.000000       48.55497 
1 1 1 12  2   7  o 139.490 14.669  23.798    4.8660  24.163    5.8323  22.962    8.8269  140.166 17.624  134.917 28.017  5.248749       33.09909 
1 1 1 12  2   8  o 575.336 28.690  403.960   39.724  398.255   56.040  409.721   56.317  568.005 41.146  576.286 40.741  -8.281616      57.90325 
1 1 1 12  2   9  o 66.333  17.876  5.5090    2.9271  0.0000    0.0000  5.5090    2.9271  ?       ?       66.333  17.876  0.000000       17.87644 
1 1 1 12  2   10 o 1389.20 81.019  2515.39   270.546 0.0000    0.0000  2515.39   270.546 ?       ?       1389.20 81.019  0.000000       81.01880 
1 1 1 12  2   11 o 1415.86 70.836  2580.59   241.363 2584.52   341.230 2576.66   341.447 1368.98 104.024 1366.47 104.289 2.518188       147.2993 
1 1 1 12  2   12 o 620.204 31.352  471.830   46.792  454.580   66.054  489.205   66.295  603.375 45.684  626.747 44.095  -23.37183      63.49366 
1 1 1 12  2   13 o 398.690 30.780  195.704   29.398  195.704   29.398  0.0000    0.0000  398.690 30.780  ?       ?       0.000000       30.78006 
1 1 1 12  2   14 f 737.440 36.988  672.639   65.642  683.938   92.767  661.308   92.896  734.688 52.650  721.693 53.702  12.99481       75.20583 
1 1 1 12  2   15 o 220.021 15.187  58.954    8.0178  56.896    11.216  61.105    11.465  215.091 21.905  223.044 21.561  -7.952759      30.73584 
1 1 1 12  2   16 o 330.930 27.135  135.049   21.489  0.0000    0.0000  135.049   21.489  ?       ?       330.930 27.135  0.000000       27.13527 
1 1 1 12  2   17 o 83.250  14.957  8.6644    2.8957  8.6829    3.9095  8.6418    4.3099  82.781  19.824  82.624  21.428  0.1576843      29.19161 
1 1 1 12  2   18 o 328.048 18.789  131.657   14.818  141.021   20.897  122.187   21.016  337.597 25.835  313.406 28.073  24.19061       38.15189 
1 1 1 12  2   19 f 227.211 21.726  63.877    11.773  63.877    11.773  0.0000    0.0000  227.211 21.726  ?       ?       0.000000       21.72585 
1 1 1 12  2   20 o 344.344 41.051  154.619   33.455  0.0000    0.0000  154.619   33.455  ?       ?       344.344 41.051  0.000000       41.05080 
1 1 1 12  2   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  2   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  2   23 o 228.655 24.331  66.234    13.225  60.994    16.476  75.726    22.176  215.350 32.719  235.691 40.427  -20.34062      52.00790 
1 1 1 12  2   24 o 338.280 30.944  149.326   24.992  146.977   32.039  152.977   39.940  326.134 41.640  320.493 53.504  5.641357       67.79790 
1 1 1 12  2   25 o 247.717 23.014  78.201    13.606  78.201    13.606  0.0000    0.0000  247.717 23.014  ?       ?       0.000000       23.01419 
1 1 1 12  2   26 o 195.810 15.833  47.800    7.4210  49.521    9.4401  45.016    12.006  197.466 20.081  184.093 27.887  13.37276       34.36422 
1 1 1 12  2   27 o 330.219 33.078  149.630   26.016  0.0000    0.0000  149.630   26.016  ?       ?       330.219 33.078  0.000000       33.07762 
1 1 1 12  2   28 o 131.400 28.798  23.879    8.8829  0.0000    0.0000  23.879    8.8829  ?       ?       131.400 28.798  0.000000       28.79807 
1 1 1 12  3   0  o 828.795 27.357  838.498   54.663  815.431   77.162  861.737   77.449  812.439 39.458  835.697 38.491  -23.25830      55.12232 
1 1 1 12  3   1  o 750.643 29.473  688.984   53.309  678.889   75.168  699.198   75.615  740.155 42.241  751.355 41.850  -11.20013      59.46243 
1 1 1 12  3   2  o 346.733 25.366  147.064   21.087  0.0000    0.0000  147.064   21.087  ?       ?       346.733 25.366  0.000000       25.36640 
1 1 1 12  3   3  o 797.957 37.592  783.278   72.216  760.674   103.056 805.088   101.228 777.977 55.228  801.933 52.576  -23.95593      76.25152 
1 1 1 12  3   4  o 329.936 15.276  132.033   12.135  125.330   19.562  136.225   15.471  320.044 25.529  334.686 19.228  -14.64209      31.96015 
1 1 1 12  3   5  o 940.296 53.134  1102.82   120.129 1075.24   146.906 1158.49   208.702 920.057 66.588  933.035 93.927  -12.97815      115.1358 
1 1 1 12  3   6  o 182.799 10.997  40.533    4.8307  40.533    4.8307  0.0000    0.0000  182.799 10.997  ?       ?       0.000000       10.99691 
1 1 1 12  3   7  o 1177.98 46.095  1714.44   130.838 1715.02   184.930 1713.85   185.136 1164.23 66.065  1163.76 66.167  0.4797363      93.50251 
1 1 1 12  3   8  o 428.377 18.761  222.776   19.356  205.333   31.126  233.774   24.716  409.024 31.770  438.159 23.450  -29.13480      39.48729 
1 1 1 12  3   9  o 802.359 44.265  796.932   85.413  0.0000    0.0000  796.932   85.413  ?       ?       802.359 44.265  0.000000       44.26515 
1 1 1 12  3   10 o 508.407 25.706  315.373   31.449  327.713   44.296  302.830   44.658  515.743 35.797  495.150 37.640  20.59344       51.94448 
1 1 1 12  3   11 o 471.187 24.219  270.842   27.458  259.025   38.650  282.883   39.016  458.084 35.219  479.193 33.945  -21.10977      48.91413 
1 1 1 12  3   12 o 256.954 21.857  80.826    13.430  80.826    13.430  0.0000    0.0000  256.954 21.857  ?       ?       0.000000       21.85663 
1 1 1 12  3   13 o 165.832 12.988  33.487    5.1583  29.380    7.1366  37.980    7.4644  154.328 19.595  176.052 17.806  -21.72444      26.47735 
1 1 1 12  3   14 o 282.572 16.685  97.184    11.332  93.994    15.895  100.481   16.159  276.646 24.037  286.187 23.597  -9.540741      33.68395 
1 1 1 12  3   15 o 308.217 25.279  116.853   18.645  0.0000    0.0000  116.853   18.645  ?       ?       308.217 25.279  0.000000       25.27889 
1 1 1 12  3   16 o 178.678 13.632  38.923    5.8361  42.019    8.1640  35.687    8.3461  184.949 18.534  169.885 20.781  15.06355       27.84525 
1 1 1 12  3   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  3   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  3   19 o 424.371 25.935  223.716   26.445  223.751   32.461  223.647   45.599  421.241 32.163  411.722 46.698  9.518677       56.70232 
1 1 1 12  3   20 o 426.361 22.767  225.198   23.350  227.274   32.692  223.037   33.361  422.958 32.259  418.293 33.311  4.664825       46.37071 
1 1 1 12  3   21 o 244.404 23.853  74.971    13.895  0.0000    0.0000  74.971    13.895  ?       ?       244.404 23.853  0.000000       23.85250 
1 1 1 12  3   22 o 418.982 22.563  219.224   22.738  228.461   31.341  208.959   33.040  421.601 31.009  400.233 34.531  21.36838       46.41059 
1 1 1 12  3   23 o 409.384 22.027  209.970   21.690  198.583   29.497  223.376   32.006  390.735 31.537  413.812 32.292  -23.07745      45.13714 
1 1 1 12  3   24 f 409.376 32.899  221.843   32.242  221.843   32.242  0.0000    0.0000  409.376 32.899  ?       ?       0.000000       32.89945 
1 1 1 12  3   25 f 220.869 15.849  60.646    8.3948  60.466    10.680  60.936    13.581  218.449 20.489  215.910 26.616  2.539871       33.58910 
1 1 1 12  3   26 o 59.392  16.743  4.5164    2.5036  -1.0626   3.2858  12.239    3.8659  38.977  17.344  97.836  16.983  -58.85926      24.27409 
1 1 1 12  3   27 o 126.043 25.799  21.421    7.5861  0.0000    0.0000  21.421    7.5861  ?       ?       126.043 25.799  0.000000       25.79950 
1 1 1 12  3   28 o 105.822 25.817  15.300    6.5362  0.0000    0.0000  15.300    6.5362  ?       ?       105.822 25.817  0.000000       25.81674 
1 1 1 12  4   0  o 153.696 11.813  28.734    4.3499  32.097    6.2714  25.616    6.0385  161.985 16.256  144.319 17.701  17.66621       24.03315 
1 1 1 12  4   1  o 84.492  26.908  8.5237    6.1802  0.0000    0.0000  8.5237    6.1802  ?       ?       84.492  26.908  0.000000       26.90818 
1 1 1 12  4   2  o 460.835 20.422  258.117   22.664  253.553   28.603  265.817   37.152  455.747 26.105  465.076 33.309  -9.328857      42.31977 
1 1 1 12  4   3  o 212.214 10.921  54.579    5.5765  60.079    9.7448  51.901    6.8000  221.923 18.352  206.684 13.705  15.23869       22.90483 
1 1 1 12  4   4  o 678.454 26.976  560.859   44.097  562.656   77.414  559.996   53.652  672.848 47.971  676.386 32.955  -3.538879      58.20014 
1 1 1 12  4   5  o 384.650 21.995  180.087   20.340  180.087   20.340  0.0000    0.0000  384.650 21.995  ?       ?       0.000000       21.99498 
1 1 1 12  4   6  o 113.845 10.011  15.782    2.7234  14.902    3.2788  17.741    4.8911  110.311 12.533  119.806 17.420  -9.494392      21.46029 
1 1 1 12  4   7  o 869.886 32.962  925.408   69.099  903.959   121.004 935.786   84.172  847.475 59.520  872.068 40.087  -24.59314      71.76067 
1 1 1 12  4   8  o 446.394 25.712  243.147   27.592  0.0000    0.0000  243.147   27.592  ?       ?       446.394 25.712  0.000000       25.71153 
1 1 1 12  4   9  o 566.883 32.997  394.415   44.964  374.274   77.638  404.580   55.156  541.852 60.374  571.910 40.203  -30.05792      72.53445 
1 1 1 12  4   10 o 557.911 24.351  379.440   32.720  376.454   52.362  381.354   41.909  551.313 39.605  557.564 31.259  -6.250977      50.45454 
1 1 1 12  4   11 o 188.511 18.621  43.525    8.3638  43.525    8.3638  0.0000    0.0000  188.511 18.621  ?       ?       0.000000       18.62052 
1 1 1 12  4   12 o 81.290  14.127  8.2312    2.6719  7.6738    3.4506  9.0658    4.2226  77.971  18.593  84.709  20.802  -6.737869      27.90014 
1 1 1 12  4   13 o 262.151 15.888  83.615    10.008  83.583    13.921  83.649    14.398  261.111 22.297  261.072 23.080  0.3836060E-01  32.09134 
1 1 1 12  4   14 o 310.035 25.808  118.270   19.142  0.0000    0.0000  118.270   19.142  ?       ?       310.035 25.808  0.000000       25.80828 
1 1 1 12  4   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  4   16 o 76.289  23.681  7.0988    4.8167  7.0988    4.8167  0.0000    0.0000  76.289  23.681  ?       ?       0.000000       23.68145 
1 1 1 12  4   17 o 168.751 29.950  36.287    11.755  36.287    11.755  0.0000    0.0000  168.751 29.950  ?       ?       0.000000       29.94968 
1 1 1 12  4   18 o 274.121 16.523  91.921    10.884  96.795    15.220  86.819    15.570  279.707 22.735  264.220 24.695  15.48715       33.56647 
1 1 1 12  4   19 o 369.115 20.285  167.829   18.007  174.201   25.191  161.170   25.750  372.649 28.210  357.424 30.121  15.22501       41.26873 
1 1 1 12  4   20 o 114.105 21.074  16.551    5.5915  0.0000    0.0000  16.551    5.5915  ?       ?       114.105 21.074  0.000000       21.07381 
1 1 1 12  4   21 o 429.369 23.289  230.350   24.051  240.204   33.202  219.470   34.886  432.051 32.060  409.973 35.599  22.07849       47.90736 
1 1 1 12  4   22 o 224.992 18.443  62.917    9.9303  70.001    15.667  58.160    12.839  233.010 28.439  213.534 25.402  19.47672       38.13157 
1 1 1 12  4   23 o 279.730 35.399  105.003   23.372  105.003   23.372  0.0000    0.0000  279.730 35.399  ?       ?       0.000000       35.39888 
1 1 1 12  4   24 f 325.945 42.520  151.127   32.662  0.0000    0.0000  151.127   32.662  ?       ?       325.945 42.520  0.000000       42.51991 
1 1 1 12  4   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  4   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  4   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   0  o 683.692 34.080  573.390   56.075  0.0000    0.0000  573.390   56.075  ?       ?       683.692 34.080  0.000000       34.07993 
1 1 1 12  5   1  o 909.183 35.781  1014.02   78.385  1030.25   110.491 997.580   111.218 909.286 50.531  894.034 51.749  15.25226       72.32788 
1 1 1 12  5   2  o 606.061 23.852  446.859   34.832  436.203   48.823  457.905   49.709  596.377 34.051  611.141 33.823  -14.76392      47.99449 
1 1 1 12  5   3  o 407.822 18.643  201.933   18.306  212.118   22.943  184.084   30.371  417.407 22.854  386.935 32.821  30.47260       39.99430 
1 1 1 12  5   4  o 739.892 52.928  683.486   93.919  683.486   93.919  0.0000    0.0000  739.892 52.928  ?       ?       0.000000       52.92778 
1 1 1 12  5   5  o 523.620 26.687  334.290   33.625  341.317   46.933  326.879   48.198  526.684 37.149  514.851 39.068  11.83307       53.91051 
1 1 1 12  5   6  f 311.367 14.664  117.561   10.992  120.712   13.606  111.641   18.651  315.170 17.956  301.943 25.833  13.22723       31.46098 
1 1 1 12  5   7  o 744.482 35.604  680.309   63.807  0.0000    0.0000  680.309   63.807  ?       ?       744.482 35.604  0.000000       35.60360 
1 1 1 12  5   8  o 302.883 17.300  111.508   12.598  113.300   17.168  109.417   18.544  304.432 23.541  298.726 25.970  5.705444       35.05198 
1 1 1 12  5   9  o 218.850 11.403  58.073    6.0042  55.247    9.4701  59.972    7.7643  212.635 18.636  222.105 14.560  -9.470596      23.64926 
1 1 1 12  5   10 o 87.153  15.337  9.4693    3.1093  9.4693    3.1093  0.0000    0.0000  87.153  15.337  ?       ?       0.000000       15.33736 
1 1 1 12  5   11 o 184.512 13.165  41.414    5.8257  41.314    7.6703  41.549    8.9560  183.748 17.502  183.809 20.532  -0.6065369E-01 26.97944 
1 1 1 12  5   12 o 56.071  14.042  3.9569    1.8965  2.8140    2.2133  7.1145    3.6788  49.230  16.139  75.197  19.941  -25.96714      25.65407 
1 1 1 12  5   13 o 140.752 20.362  24.584    6.7183  0.0000    0.0000  24.584    6.7183  ?       ?       140.752 20.362  0.000000       20.36172 
1 1 1 12  5   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   15 o 530.798 27.623  347.380   35.276  349.306   49.229  345.346   50.574  526.874 38.978  523.104 40.358  3.770020       56.10769 
1 1 1 12  5   16 o 84.513  13.103  8.8667    2.5869  8.6176    3.2201  9.3200    4.3439  82.698  16.705  85.634  21.140  -2.936882      26.94367 
1 1 1 12  5   17 o 107.734 15.185  14.393    3.8401  14.393    3.8401  0.0000    0.0000  107.734 15.185  ?       ?       0.000000       15.18477 
1 1 1 12  5   18 o 114.317 12.147  16.045    3.3013  13.837    4.1191  20.011    5.5200  105.205 16.781  126.574 18.620  -21.36864      25.06586 
1 1 1 12  5   19 o 175.416 21.736  38.530    9.0081  0.0000    0.0000  38.530    9.0081  ?       ?       175.416 21.736  0.000000       21.73558 
1 1 1 12  5   20 o 167.214 12.580  34.244    5.0411  31.913    6.2075  38.760    8.6393  160.609 16.232  175.914 20.740  -15.30518      26.33686 
1 1 1 12  5   21 o 339.569 47.122  161.009   37.591  0.0000    0.0000  161.009   37.591  ?       ?       339.569 47.122  0.000000       47.12189 
1 1 1 12  5   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  5   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   0  o 172.896 11.880  36.311    4.9288  32.930    5.8747  44.347    9.0577  164.286 14.976  190.211 20.024  -25.92508      25.00523 
1 1 1 12  6   1  o 457.365 20.571  254.176   22.656  261.736   28.388  240.910   37.602  463.330 25.477  442.352 35.507  20.97763       43.70159 
1 1 1 12  6   2  o 333.791 14.651  135.059   11.778  141.604   20.542  131.854   14.375  340.441 25.171  329.426 18.145  11.01425       31.02931 
1 1 1 12  6   3  o 632.186 29.534  487.905   44.952  487.905   44.952  0.0000    0.0000  632.186 29.534  ?       ?       0.000000       29.53449 
1 1 1 12  6   4  o 355.142 19.287  153.300   16.474  154.122   22.448  152.340   24.253  355.044 26.377  352.555 28.743  2.488617       39.01195 
1 1 1 12  6   5  o 274.124 16.038  91.274    10.567  88.754    14.152  94.449    15.887  269.563 21.935  277.835 23.918  -8.272278      32.45324 
1 1 1 12  6   6  o 441.841 24.314  237.993   25.836  0.0000    0.0000  237.993   25.836  ?       ?       441.841 24.314  0.000000       24.31442 
1 1 1 12  6   7  f 199.996 13.015  48.589    6.2502  50.164    8.5847  46.811    9.1175  202.693 17.721  195.492 19.582  7.201202       26.40976 
1 1 1 12  6   8  o 960.730 41.102  1141.58   95.112  1141.08   150.614 1141.91   122.665 942.421 66.627  952.974 53.532  -10.55353      85.46777 
1 1 1 12  6   9  o 569.696 40.720  403.052   55.636  403.052   55.636  0.0000    0.0000  569.696 40.720  ?       ?       0.000000       40.71976 
1 1 1 12  6   10 o 168.287 14.211  34.535    5.7198  35.287    6.7806  32.678    10.650  169.794 16.759  161.244 28.396  8.549652       32.97265 
1 1 1 12  6   11 o 119.316 12.221  17.407    3.4706  17.900    4.1792  16.312    6.2301  120.682 14.643  113.673 23.479  7.009430       27.67130 
1 1 1 12  6   12 o 166.273 22.310  34.261    8.7299  0.0000    0.0000  34.261    8.7299  ?       ?       166.273 22.310  0.000000       22.30989 
1 1 1 12  6   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   14 o 244.804 18.569  73.348    10.893  72.684    12.200  75.961    24.190  243.225 20.981  242.396 42.906  0.8290100      47.76136 
1 1 1 12  6   15 o 497.596 26.335  305.591   31.524  301.361   43.150  310.433   46.166  489.069 36.816  495.203 38.928  -6.134216      53.57989 
1 1 1 12  6   16 o 266.523 29.428  89.204    18.620  89.204    18.620  0.0000    0.0000  266.523 29.428  ?       ?       0.000000       29.42773 
1 1 1 12  6   17 o 240.437 15.823  70.763    9.1339  74.695    11.647  64.480    14.722  246.122 19.767  226.281 27.513  19.84074       33.87770 
1 1 1 12  6   18 o 302.383 28.878  115.563   20.826  0.0000    0.0000  115.563   20.826  ?       ?       302.383 28.878  0.000000       28.87771 
1 1 1 12  6   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  6   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   0  o 719.802 27.902  631.586   48.395  640.174   67.364  622.426   69.570  721.421 38.821  710.659 40.720  10.76178       56.25961 
1 1 1 12  7   1  o 358.869 16.053  156.196   13.873  153.305   23.328  157.778   17.256  353.907 27.520  360.230 19.919  -6.323334      33.97207 
1 1 1 12  7   2  o 400.962 30.202  197.038   29.021  197.038   29.021  0.0000    0.0000  400.962 30.202  ?       ?       0.000000       30.20181 
1 1 1 12  7   3  o 218.180 12.507  57.748    6.5601  57.109    7.8410  59.241    11.976  216.718 15.080  219.731 22.912  -3.012939      27.42988 
1 1 1 12  7   4  o 329.836 19.069  132.305   15.120  138.807   20.311  124.222   22.644  336.971 25.147  317.823 29.862  19.14737       39.03988 
1 1 1 12  7   5  o 264.940 26.280  86.251    16.588  0.0000    0.0000  86.251    16.588  ?       ?       264.940 26.280  0.000000       26.27995 
1 1 1 12  7   6  o 386.131 24.344  182.048   22.578  191.301   36.901  176.511   28.544  392.328 39.496  378.734 31.503  13.59357       50.52091 
1 1 1 12  7   7  o 420.812 20.048  215.422   20.309  227.993   30.602  205.528   27.149  431.028 29.587  409.583 27.617  21.44482       40.47371 
1 1 1 12  7   8  o 999.015 48.762  1249.23   117.251 1247.70   163.997 1250.82   167.701 980.466 69.737  980.094 71.363  0.3720703      99.77978 
1 1 1 12  7   9  o 261.520 21.310  83.679    13.338  83.679    13.338  0.0000    0.0000  261.520 21.310  ?       ?       0.000000       21.31024 
1 1 1 12  7   10 o 181.915 13.462  40.286    5.8705  38.573    7.2862  43.454    9.9110  177.498 17.219  187.665 22.312  -10.16757      28.18351 
1 1 1 12  7   11 o 330.830 19.076  133.430   15.171  135.080   19.977  131.183   23.320  331.685 25.134  325.674 29.996  6.011566       39.13419 
1 1 1 12  7   12 f 138.181 23.406  23.930    7.5300  0.0000    0.0000  23.930    7.5300  ?       ?       138.181 23.406  0.000000       23.40647 
1 1 1 12  7   13 o 362.459 38.139  165.657   32.875  165.657   32.875  0.0000    0.0000  362.459 38.139  ?       ?       0.000000       38.13939 
1 1 1 12  7   14 f 102.440 13.591  12.952    3.2783  14.647    3.8420  8.4129    6.2871  108.804 15.027  83.823  27.183  24.98075       31.05973 
1 1 1 12  7   15 o 299.875 25.159  111.539   18.047  111.539   18.047  0.0000    0.0000  299.875 25.159  ?       ?       0.000000       25.15913 
1 1 1 12  7   16 o 208.498 16.038  53.294    8.0110  51.164    9.4736  58.637    15.007  203.509 19.521  214.991 29.707  -11.48210      35.54656 
1 1 1 12  7   17 o 139.030 16.172  23.914    5.3271  25.096    6.8635  22.122    8.4482  141.421 20.717  130.853 27.612  10.56757       34.51948 
1 1 1 12  7   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  7   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   0  o 279.043 14.818  94.481    9.9469  90.634    11.968  103.074   17.888  272.913 18.269  290.041 25.816  -17.12872      31.62593 
1 1 1 12  8   1  o 439.516 25.984  235.726   27.449  235.726   27.449  0.0000    0.0000  439.516 25.984  ?       ?       0.000000       25.98408 
1 1 1 12  8   2  o 410.055 18.549  204.179   18.315  211.239   22.648  190.836   31.136  416.508 22.608  393.831 33.051  22.67755       40.04396 
1 1 1 12  8   3  o 298.707 14.425  108.222   10.372  101.123   16.294  113.058   13.448  287.524 23.683  304.883 18.356  -17.35931      29.96352 
1 1 1 12  8   4  f 214.213 21.441  56.257    10.940  0.0000    0.0000  56.257    10.940  ?       ?       214.213 21.441  0.000000       21.44082 
1 1 1 12  8   5  f 381.366 21.037  177.122   19.294  180.785   25.829  172.499   29.020  384.001 28.054  374.070 32.454  9.931702       42.89890 
1 1 1 12  8   6  o 905.046 39.243  1012.03   85.543  989.932   134.581 1027.00   110.807 878.696 63.876  904.677 50.939  -25.98077      81.70062 
1 1 1 12  8   7  o 772.158 39.217  737.973   72.868  774.534   100.848 698.035   105.405 782.774 53.690  739.116 59.574  43.65833       80.19762 
1 1 1 12  8   8  o 441.494 32.307  240.377   34.197  240.377   34.197  0.0000    0.0000  441.494 32.307  ?       ?       0.000000       32.30730 
1 1 1 12  8   9  o 449.561 24.526  247.167   26.519  249.616   35.436  244.049   39.980  449.493 32.882  442.819 37.756  6.674133       50.06787 
1 1 1 12  8   10 o 196.533 14.732  47.072    6.9393  48.621    8.5890  44.159    11.776  199.295 18.046  188.242 26.657  11.05363       32.19117 
1 1 1 12  8   11 o 229.848 25.946  65.441    14.146  0.0000    0.0000  65.441    14.146  ?       ?       229.848 25.946  0.000000       25.94624 
1 1 1 12  8   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   13 o 382.807 22.733  180.047   20.915  192.682   27.331  162.193   32.489  393.960 28.938  357.553 38.229  36.40714       47.94640 
1 1 1 12  8   14 o 250.577 21.570  77.487    12.922  77.487    12.922  0.0000    0.0000  250.577 21.570  ?       ?       0.000000       21.57011 
1 1 1 12  8   15 o 591.590 34.094  442.246   48.488  474.701   65.320  402.414   72.363  602.976 45.200  544.372 55.852  58.60358       71.85034 
1 1 1 12  8   16 f 488.129 28.071  298.529   32.942  283.514   43.692  318.306   50.145  467.795 39.043  492.711 42.572  -24.91531      57.76465 
1 1 1 12  8   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   0  o 377.893 25.997  174.543   23.573  174.543   23.573  0.0000    0.0000  377.893 25.997  ?       ?       0.000000       25.99682 
1 1 1 12  9   1  o 903.552 35.145  1001.62   76.518  919.507   131.959 1043.22   93.920  849.403 64.840  918.781 42.456  -69.37842      77.50298 
1 1 1 12  9   2  o 492.809 20.496  295.207   24.332  285.296   40.051  301.004   30.633  481.341 34.698  496.670 25.634  -15.32941      43.14008 
1 1 1 12  9   3  o 142.423 20.902  25.141    6.9733  0.0000    0.0000  25.141    6.9733  ?       ?       142.423 20.902  0.000000       20.90213 
1 1 1 12  9   4  o 761.689 44.768  722.067   81.961  0.0000    0.0000  722.067   81.961  ?       ?       761.689 44.768  0.000000       44.76794 
1 1 1 12  9   5  o 705.422 35.311  613.038   59.946  608.242   82.228  618.478   87.577  696.095 49.247  700.329 52.172  -4.233337      71.74419 
1 1 1 12  9   6  o 535.124 28.049  350.755   36.110  345.377   48.776  357.278   53.715  527.613 38.559  535.384 41.891  -7.770691      56.93492 
1 1 1 12  9   7  o 774.367 55.282  762.893   102.670 762.893   102.670 0.0000    0.0000  774.367 55.282  ?       ?       0.000000       55.28189 
1 1 1 12  9   8  o 268.088 16.566  87.498    10.670  84.548    13.548  92.316    17.313  262.734 21.549  273.638 26.539  -10.90375      34.18581 
1 1 1 12  9   9  f 361.743 22.275  160.031   19.359  160.560   23.651  158.956   33.699  361.172 27.327  355.519 39.953  5.653351       48.40449 
1 1 1 12  9   10 o 140.720 23.330  24.798    7.6484  0.0000    0.0000  24.798    7.6484  ?       ?       140.720 23.330  0.000000       23.32969 
1 1 1 12  9   11 o 116.091 12.559  16.519    3.4640  16.816    4.2313  15.917    6.0318  116.703 15.393  112.114 23.055  4.588837       27.72138 
1 1 1 12  9   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   13 o 240.432 20.735  71.267    11.918  71.267    11.918  0.0000    0.0000  240.432 20.735  ?       ?       0.000000       20.73524 
1 1 1 12  9   14 o 416.901 24.418  215.203   24.469  227.461   32.343  198.796   37.417  425.034 31.749  392.454 40.052  32.58020       51.10914 
1 1 1 12  9   15 o 51.944  15.851  3.3037    2.1692  3.4204    2.6185  3.0485    3.8731  53.816  17.549  56.679  21.127  -2.862568      27.46490 
1 1 1 12  9   16 o 71.362  29.837  1.7587    8.5982  0.0000    0.0000  1.7587    8.5982  ?       ?       71.362  29.837  0.000000       29.83677 
1 1 1 12  9   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  9   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  0  o 151.294 9.0995  27.760    3.3083  27.667    4.6220  27.857    4.7374  150.693 12.826  151.181 13.109  -0.4878235     18.34024 
1 1 1 12  10  1  o 698.858 31.952  598.818   53.768  610.750   67.673  578.390   88.546  702.723 40.055  676.854 54.651  25.86890       67.75779 
1 1 1 12  10  2  o 757.992 46.102  716.498   83.966  688.612   143.288 731.082   103.621 717.060 84.384  759.399 56.934  -42.33948      101.7946 
1 1 1 12  10  3  o 505.124 42.921  318.308   51.846  0.0000    0.0000  318.308   51.846  ?       ?       505.124 42.921  0.000000       42.92072 
1 1 1 12  10  4  o 467.156 21.646  265.861   24.346  275.716   38.109  259.065   31.647  472.762 33.608  459.553 28.667  13.20905       44.17356 
1 1 1 12  10  5  o 968.953 39.686  1163.38   92.640  1167.55   129.583 1159.03   132.490 958.342 56.255  953.474 57.828  4.867859       80.67690 
1 1 1 12  10  6  o 529.251 38.249  348.073   48.542  348.073   48.542  0.0000    0.0000  529.251 38.249  ?       ?       0.000000       38.24863 
1 1 1 12  10  7  o 633.762 33.403  495.855   50.928  512.646   69.461  476.336   74.891  638.542 45.353  612.110 51.145  26.43256       68.35743 
1 1 1 12  10  8  f 164.450 14.195  33.015    5.5805  22.108    7.1242  50.333    8.9772  132.790 23.059  202.687 18.551  -69.89651      29.59474 
1 1 1 12  10  9  o 242.493 26.169  72.834    15.078  0.0000    0.0000  72.834    15.078  ?       ?       242.493 26.169  0.000000       26.16861 
1 1 1 12  10  10 o 601.712 31.982  449.360   46.292  450.024   62.546  448.555   68.839  595.089 43.843  590.697 48.703  4.391663       65.53027 
1 1 1 12  10  11 o 571.209 31.286  406.128   42.980  421.159   58.013  387.838   63.991  574.796 42.097  546.377 49.032  28.41882       64.62464 
1 1 1 12  10  12 o 306.684 36.432  119.978   26.448  119.978   26.448  0.0000    0.0000  306.684 36.432  ?       ?       0.000000       36.43168 
1 1 1 12  10  13 o 246.371 20.262  74.895    11.946  78.310    12.939  55.188    31.081  251.623 21.506  197.996 59.914  53.62714       63.65728 
1 1 1 12  10  14 o 194.087 15.280  46.218    7.1021  43.973    9.0900  49.734    11.379  188.111 20.339  199.075 24.171  -10.96475      31.58930 
1 1 1 12  10  15 o 339.662 34.200  148.942   27.664  0.0000    0.0000  148.942   27.664  ?       ?       339.662 34.200  0.000000       34.20024 
1 1 1 12  10  16 o 420.657 28.505  224.797   28.777  211.269   48.117  232.331   35.907  385.426 53.121  421.934 35.581  -36.50729      63.93659 
1 1 1 12  10  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  10  23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  0  o 358.325 17.595  156.049   15.175  146.514   24.710  161.822   19.227  344.922 29.972  364.228 21.968  -19.30640      37.16014 
1 1 1 12  11  1  o 535.520 24.470  349.951   31.553  354.152   38.975  341.961   53.752  537.236 30.171  523.563 42.901  13.67261       52.44786 
1 1 1 12  11  2  o 489.559 38.041  297.351   44.608  0.0000    0.0000  297.351   44.608  ?       ?       489.559 38.041  0.000000       38.04057 
1 1 1 12  11  3  f 462.062 20.595  259.955   22.916  269.093   29.386  245.773   36.609  468.932 26.060  445.857 34.273  23.07510       43.05496 
1 1 1 12  11  4  o 284.283 16.204  98.293    11.075  91.928    13.530  111.223   19.282  274.245 20.585  300.600 26.851  -26.35522      33.83379 
1 1 1 12  11  5  o 460.098 36.161  262.885   39.845  262.885   39.845  0.0000    0.0000  460.098 36.161  ?       ?       0.000000       36.16125 
1 1 1 12  11  6  o 495.192 28.252  301.376   33.635  300.238   36.381  308.074   88.255  493.465 30.689  473.131 80.120  20.33398       85.79695 
1 1 1 12  11  7  o 443.079 22.846  240.131   24.356  235.595   35.874  244.010   33.173  435.266 34.419  444.184 31.131  -8.918274      46.40898 
1 1 1 12  11  8  o 411.398 37.250  212.331   36.597  0.0000    0.0000  212.331   36.597  ?       ?       411.398 37.250  0.000000       37.25026 
1 1 1 12  11  9  o 328.535 20.056  132.133   15.832  119.296   21.031  148.921   24.052  309.898 28.427  346.314 29.034  -36.41611      40.63322 
1 1 1 12  11  10 o 369.045 21.246  167.162   18.849  174.891   25.227  157.393   28.362  375.247 28.049  353.698 33.618  21.54834       43.78247 
1 1 1 12  11  11 o 345.030 27.419  148.260   22.652  148.260   22.652  0.0000    0.0000  345.030 27.419  ?       ?       0.000000       27.41941 
1 1 1 12  11  12 o 499.175 28.072  310.935   33.694  337.860   45.783  279.121   49.765  514.238 37.127  461.035 45.295  53.20340       58.56696 
1 1 1 12  11  13 o 181.627 28.041  42.086    11.900  42.086    11.900  0.0000    0.0000  181.627 28.041  ?       ?       0.000000       28.04074 
1 1 1 12  11  14 o 176.831 25.523  39.751    10.581  0.0000    0.0000  39.751    10.581  ?       ?       176.831 25.523  0.000000       25.52256 
1 1 1 12  11  15 f 317.450 22.522  125.909   17.149  116.051   27.907  131.890   21.737  294.124 40.364  321.874 28.260  -27.75024      49.27338 
1 1 1 12  11  16 o 346.374 20.572  149.434   17.126  138.389   23.589  161.743   24.903  327.553 30.169  354.895 29.327  -27.34149      42.07384 
1 1 1 12  11  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  11  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  0  f 580.885 23.875  411.634   33.411  373.526   43.603  465.828   51.998  550.662 32.949  614.309 35.208  -63.64783      48.22034 
1 1 1 12  12  1  o 331.825 33.032  136.511   26.111  0.0000    0.0000  136.511   26.111  ?       ?       331.825 33.032  0.000000       33.03155 
1 1 1 12  12  2  o 590.170 28.793  427.247   40.900  414.841   50.979  449.659   68.519  578.658 36.680  597.253 47.922  -18.59540      60.34809 
1 1 1 12  12  3  f 999.876 42.725  1247.55   102.897 1280.85   130.592 1193.02   167.104 1003.37 54.111  948.013 73.588  55.35577       91.34082 
1 1 1 12  12  4  o 835.039 49.353  882.472   99.051  882.472   99.051  0.0000    0.0000  835.039 49.353  ?       ?       0.000000       49.35266 
1 1 1 12  12  5  f 816.475 31.752  822.057   62.469  812.443   86.482  832.546   90.334  803.381 44.765  812.161 46.262  -8.779968      64.37498 
1 1 1 12  12  6  o 282.921 19.036  97.816    12.927  103.741   17.483  90.670    19.200  290.104 25.212  269.877 29.973  20.22754       39.16685 
1 1 1 12  12  7  o 565.626 48.093  410.450   65.051  0.0000    0.0000  410.450   65.051  ?       ?       565.626 48.093  0.000000       48.09263 
1 1 1 12  12  8  o 257.638 17.311  81.147    10.705  78.494    14.551  84.276    15.804  251.852 24.229  260.726 25.431  -8.874146      35.12535 
1 1 1 12  12  9  f 539.028 29.326  361.235   38.020  388.563   52.258  330.503   55.418  552.740 39.419  504.995 45.958  47.74539       60.54766 
1 1 1 12  12  10 o 225.150 22.371  62.860    11.999  62.860    11.999  0.0000    0.0000  225.150 22.371  ?       ?       0.000000       22.37055 
1 1 1 12  12  11 o 182.187 14.720  40.675    6.4194  43.794    8.4944  36.521    9.8022  188.197 18.953  170.254 24.557  17.94330       31.02039 
1 1 1 12  12  12 o 287.036 21.645  102.170   14.889  104.544   16.734  93.150    32.617  289.435 24.169  257.114 54.254  32.32071       59.39331 
1 1 1 12  12  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  14 o 214.363 18.168  56.959    9.3137  55.236    10.387  64.026    21.040  210.249 20.732  216.399 41.785  -6.150543      46.64595 
1 1 1 12  12  15 o 237.988 16.104  69.879    9.1983  60.980    12.472  80.495    13.621  219.365 23.937  252.983 22.538  -33.61855      32.87738 
1 1 1 12  12  16 o 35.255  13.984  0.8269    1.7728  0.8269    1.7728  0.0000    0.0000  35.255  13.984  ?       ?       0.000000       13.98435 
1 1 1 12  12  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  12  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  13  0  o 252.283 26.035  78.526    15.630  0.0000    0.0000  78.526    15.630  ?       ?       252.283 26.035  0.000000       26.03481 
1 1 1 12  13  1  o 765.751 35.550  725.376   65.542  693.516   104.158 746.261   84.331  733.123 59.356  770.821 45.519  -37.69824      74.80024 
1 1 1 12  13  2  o 464.458 24.488  264.053   27.361  276.733   34.215  241.561   45.569  473.871 30.062  437.577 43.721  36.29391       53.05892 
1 1 1 12  13  3  o 745.139 44.199  698.584   79.153  698.584   79.153  0.0000    0.0000  745.139 44.199  ?       ?       0.000000       44.19850 
1 1 1 12  13  4  o 516.906 24.090  327.252   29.981  327.668   45.741  326.938   39.696  512.161 37.248  513.780 32.165  -1.618835      49.21333 
1 1 1 12  13  5  o 360.238 22.448  159.113   19.426  159.665   26.814  158.504   28.183  358.275 31.314  356.334 33.140  1.940277       45.59441 
1 1 1 12  13  6  o 195.030 21.795  47.047    10.087  0.0000    0.0000  47.047    10.087  ?       ?       195.030 21.795  0.000000       21.79533 
1 1 1 12  13  7  o 435.735 25.001  234.197   26.190  231.725   36.160  236.924   37.984  428.962 35.227  433.033 36.677  -4.070190      50.85406 
1 1 1 12  13  8  o 463.083 24.004  264.535   26.745  286.088   37.078  241.158   38.615  477.523 32.353  435.671 37.064  41.85229       49.19814 
1 1 1 12  13  9  o 411.403 22.453  208.752   22.216  222.477   30.771  193.808   32.108  421.045 30.478  390.813 34.381  30.23257       45.94471 
1 1 1 12  13  10 o 268.633 24.522  90.018    15.728  90.018    15.728  0.0000    0.0000  268.633 24.522  ?       ?       0.000000       24.52180 
1 1 1 12  13  11 o 285.702 19.154  100.724   13.135  99.736    18.303  101.773   18.861  281.183 27.305  283.804 27.888  -2.621307      39.02945 
1 1 1 12  13  12 o 360.203 32.934  167.222   28.323  0.0000    0.0000  167.222   28.323  ?       ?       360.203 32.934  0.000000       32.93379 
1 1 1 12  13  13 o 125.551 23.946  20.296    6.9934  19.770    7.9814  22.032    14.512  122.871 27.584  128.373 41.269  -5.502083      49.63868 
1 1 1 12  13  14 o 82.402  15.474  8.5926    2.9653  6.9074    3.7299  11.487    4.8885  73.456  20.338  94.188  21.912  -20.73194      29.89624 
1 1 1 12  13  15 f 238.713 15.925  70.456    9.1250  65.795    12.533  75.715    13.312  227.686 23.119  244.538 22.812  -16.85246      32.47916 
1 1 1 12  13  16 o 145.329 25.978  27.711    8.7801  27.711    8.7801  0.0000    0.0000  145.329 25.978  ?       ?       0.000000       25.97806 
1 1 1 12  13  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  13  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  14  0  o 300.112 16.471  109.626   11.888  102.046   21.283  113.063   14.333  286.404 31.289  304.278 19.615  -17.87381      36.92922 
1 1 1 12  14  1  o 776.586 35.144  747.994   65.720  759.173   83.969  730.318   105.586 775.795 45.026  749.652 58.810  26.14276       74.06742 
1 1 1 12  14  2  o 341.596 31.026  144.940   25.308  144.940   25.308  0.0000    0.0000  341.596 31.026  ?       ?       0.000000       31.02632 
1 1 1 12  14  3  f 265.192 17.872  85.919    11.375  80.969    15.101  92.412    17.296  255.987 24.743  273.174 26.561  -17.18697      36.29990 
1 1 1 12  14  4  o 326.244 17.641  129.898   13.843  130.411   18.930  129.309   20.294  325.316 24.277  323.386 26.219  1.930267       35.73264 
1 1 1 12  14  5  o 366.872 32.427  168.627   28.426  0.0000    0.0000  168.627   28.426  ?       ?       366.872 32.427  0.000000       32.42746 
1 1 1 12  14  6  o 234.169 14.642  66.907    8.2363  66.590    10.993  67.314    12.435  232.595 19.764  233.245 22.357  -0.6499634     29.84027 
1 1 1 12  14  7  o 320.319 19.983  126.095   15.376  130.762   22.024  121.658   21.476  323.303 28.509  311.625 28.874  11.67899       40.57691 
1 1 1 12  14  8  o 96.293  15.726  11.588    3.5298  12.399    6.8671  11.296    4.1150  98.445  27.722  94.480  18.702  3.964821       33.44069 
1 1 1 12  14  9  o 382.307 30.826  185.047   28.210  185.047   28.210  0.0000    0.0000  382.307 30.826  ?       ?       0.000000       30.82557 
1 1 1 12  14  10 f 177.782 16.868  39.044    7.1534  30.061    10.533  46.735    9.7458  152.033 29.763  193.451 21.215  -41.41835      36.54977 
1 1 1 12  14  11 o 267.927 20.909  89.346    13.417  86.274    24.544  90.655    16.024  252.538 41.711  268.171 25.039  -15.63280      48.64958 
1 1 1 12  14  12 o 121.915 18.992  18.760    5.4079  0.0000    0.0000  18.760    5.4079  ?       ?       121.915 18.992  0.000000       18.99195 
1 1 1 12  14  13 o 252.426 17.751  79.019    10.749  68.628    15.288  89.177    15.116  230.609 28.035  265.492 23.836  -34.88248      36.79854 
1 1 1 12  14  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  14  15 o 41.733  16.122  1.4357    2.3048  1.4357    2.3048  0.0000    0.0000  41.733  16.122  ?       ?       0.000000       16.12213 
1 1 1 12  14  16 o 182.647 20.640  42.516    8.9420  0.0000    0.0000  42.516    8.9420  ?       ?       182.647 20.640  0.000000       20.63985 
1 1 1 12  14  17 o 76.988  22.471  7.7460    4.4350  0.0000    0.0000  7.7460    4.4350  ?       ?       76.988  22.471  0.000000       22.47119 
1 1 1 12  14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  14  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  15  0  o 664.973 29.642  545.709   47.468  565.912   61.109  514.975   75.371  672.648 37.782  633.591 49.670  39.05719       62.40701 
1 1 1 12  15  1  o 419.198 38.302  221.492   38.336  221.492   38.336  0.0000    0.0000  419.198 38.302  ?       ?       0.000000       38.30248 
1 1 1 12  15  2  o 177.100 19.912  38.730    8.3662  38.730    8.3662  0.0000    0.0000  177.100 19.912  ?       ?       0.000000       19.91186 
1 1 1 12  15  3  o 241.907 19.545  71.884    11.318  74.530    16.808  69.689    15.308  243.851 29.126  236.213 27.348  7.637939       39.95347 
1 1 1 12  15  4  o 421.296 31.271  222.106   31.579  200.592   61.326  229.870   36.838  375.128 70.297  426.143 36.148  -51.01483      79.04607 
1 1 1 12  15  5  o 146.889 20.430  26.910    7.0491  0.0000    0.0000  26.910    7.0491  ?       ?       146.889 20.430  0.000000       20.42981 
1 1 1 12  15  6  o 120.786 16.390  18.109    4.6563  12.053    9.9745  19.796    5.2652  100.750 34.286  126.094 17.789  -25.34443      38.62649 
1 1 1 12  15  7  o 179.750 14.854  39.635    6.3886  41.285    9.7604  38.397    8.4503  181.592 22.762  175.688 20.295  5.903809       30.49620 
1 1 1 12  15  8  o 198.808 27.012  50.204    12.630  50.204    12.630  0.0000    0.0000  198.808 27.012  ?       ?       0.000000       27.01216 
1 1 1 12  15  9  o 217.246 18.342  58.413    9.5303  50.793    13.330  66.381    13.631  198.970 28.568  229.370 25.021  -30.40007      37.97598 
1 1 1 12  15  10 o 149.808 15.421  27.757    5.4978  21.139    8.7152  32.131    7.0854  126.788 29.091  160.465 18.636  -33.67757      34.54800 
1 1 1 12  15  11 o 157.684 18.447  31.082    6.8898  0.0000    0.0000  31.082    6.8898  ?       ?       157.684 18.447  0.000000       18.44652 
1 1 1 12  15  12 o 142.449 13.667  25.055    4.6427  20.306    7.4199  28.110    5.9518  124.670 25.513  150.175 16.698  -25.50457      30.49124 
1 1 1 12  15  13 o 234.036 17.468  68.156    9.7987  58.044    14.269  77.182    13.480  210.530 28.829  246.566 22.907  -36.03668      36.82215 
1 1 1 12  15  14 o 173.953 33.574  41.414    13.589  41.414    13.589  0.0000    0.0000  173.953 33.574  ?       ?       0.000000       33.57409 
1 1 1 12  15  15 o 57.378  15.781  4.2083    2.2540  3.0055    3.0777  5.5997    3.3104  52.722  18.963  66.121  19.446  -13.39868      27.16142 
1 1 1 12  15  16 o 184.656 20.495  43.607    8.9831  0.0000    0.0000  43.607    8.9831  ?       ?       184.656 20.495  0.000000       20.49516 
1 1 1 12  15  17 o 118.521 18.939  18.120    5.2368  0.0000    0.0000  18.120    5.2368  ?       ?       118.521 18.939  0.000000       18.93867 
1 1 1 12  15  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  16  0  o 364.756 21.176  163.199   18.567  164.571   19.703  152.321   55.476  365.945 22.410  326.767 72.244  39.17804       75.63975 
1 1 1 12  16  1  o 361.173 24.790  161.158   21.485  161.158   21.485  0.0000    0.0000  361.173 24.790  ?       ?       0.000000       24.79001 
1 1 1 12  16  2  o 405.771 26.004  203.995   25.340  200.668   36.614  207.053   35.107  396.334 38.761  403.937 36.390  -7.603485      53.16556 
1 1 1 12  16  3  f 332.928 19.805  136.135   15.847  131.948   20.099  143.015   25.762  325.825 25.761  336.702 32.080  -10.87778      41.14317 
1 1 1 12  16  4  o 349.907 31.768  154.685   26.544  0.0000    0.0000  154.685   26.544  ?       ?       349.907 31.768  0.000000       31.76843 
1 1 1 12  16  5  o 272.380 18.377  91.242    12.014  95.992    19.722  88.440    15.149  275.242 30.174  266.489 23.796  8.753235       38.42850 
1 1 1 12  16  6  o 183.087 15.630  41.220    6.8428  37.932    11.611  42.970    8.4702  171.775 29.031  186.132 19.121  -14.35704      34.76178 
1 1 1 12  16  7  o 220.908 29.386  62.517    15.284  62.517    15.284  0.0000    0.0000  220.908 29.386  ?       ?       0.000000       29.38590 
1 1 1 12  16  8  o 516.313 29.586  339.191   36.725  349.393   53.341  329.996   50.639  508.883 43.844  495.793 42.722  13.09021       61.21693 
1 1 1 12  16  9  o 141.542 15.120  24.802    5.0868  17.552    8.9884  28.218    6.1698  115.055 31.461  150.533 17.291  -35.47813      35.89938 
1 1 1 12  16  10 o 129.151 17.834  20.945    5.4125  0.0000    0.0000  20.945    5.4125  ?       ?       129.151 17.834  0.000000       17.83418 
1 1 1 12  16  11 o 50.711  17.539  2.8977    2.6130  7.2747    5.3983  1.5584    2.9861  76.806  25.207  46.187  18.203  30.61871       31.09227 
1 1 1 12  16  12 o 133.876 15.097  22.330    4.7945  19.230    7.9984  24.068    5.9899  119.923 28.117  138.048 18.433  -18.12512      33.62064 
1 1 1 12  16  13 o 122.775 24.134  19.808    6.8984  19.808    6.8984  0.0000    0.0000  122.775 24.134  ?       ?       0.000000       24.13409 
1 1 1 12  16  14 o 142.792 14.378  25.402    4.8891  20.433    7.8016  28.615    6.2739  123.259 26.969  150.531 17.595  -27.27184      32.20094 
1 1 1 12  16  15 o 60.999  24.662  2.6194    5.6231  0.0000    0.0000  2.6194    5.6231  ?       ?       60.999  24.662  0.000000       24.66206 
1 1 1 12  16  16 o 208.474 21.948  56.271    10.881  0.0000    0.0000  56.271    10.881  ?       ?       208.474 21.948  0.000000       21.94802 
1 1 1 12  16  17 o 83.162  19.171  9.0851    3.7702  0.0000    0.0000  9.0851    3.7702  ?       ?       83.162  19.171  0.000000       19.17130 
1 1 1 12  17  0  o 456.089 27.342  258.549   29.969  258.549   29.969  0.0000    0.0000  456.089 27.342  ?       ?       0.000000       27.34239 
1 1 1 12  17  1  o 214.887 18.009  56.795    9.2569  61.736    15.197  53.881    11.672  220.933 29.207  207.851 23.682  13.08229       37.60184 
1 1 1 12  17  2  o 75.164  19.524  7.1798    3.5743  8.3481    8.2438  6.9093    3.9665  87.127  31.071  74.074  21.140  13.05334       37.58090 
1 1 1 12  17  3  o 241.095 24.331  72.638    13.969  0.0000    0.0000  72.638    13.969  ?       ?       241.095 24.331  0.000000       24.33127 
1 1 1 12  17  4  f 283.221 20.587  99.274    13.980  97.504    21.368  100.599   18.486  275.606 32.754  282.458 27.454  -6.852295      42.73809 
1 1 1 12  17  5  f 329.317 22.006  134.796   17.396  146.016   26.296  126.066   23.197  337.112 32.721  314.027 31.001  23.08450       45.07470 
1 1 1 12  17  6  o 252.410 24.744  80.288    14.885  80.288    14.885  0.0000    0.0000  252.410 24.744  ?       ?       0.000000       24.74417 
1 1 1 12  17  7  o 254.674 18.435  80.336    11.258  84.692    17.791  77.426    14.539  256.765 29.219  247.541 24.655  9.223221       38.23076 
1 1 1 12  17  8  o 149.774 16.287  27.871    5.7944  20.233    10.366  31.342    6.9880  122.704 33.879  158.264 18.647  -35.56030      38.67156 
1 1 1 12  17  9  o 247.970 23.640  77.939    13.981  0.0000    0.0000  77.939    13.981  ?       ?       247.970 23.640  0.000000       23.63958 
1 1 1 12  17  10 o 208.163 16.581  53.813    8.2639  56.150    13.697  52.475    10.362  207.506 28.060  203.677 21.392  3.829391       35.28427 
1 1 1 12  17  11 o 71.818  15.561  6.6005    2.6199  13.264    5.5936  4.7278    2.9653  100.410 23.494  61.277  18.498  39.13287       29.90252 
1 1 1 12  17  12 o 155.570 27.192  32.149    9.8414  32.149    9.8414  0.0000    0.0000  155.570 27.192  ?       ?       0.000000       27.19249 
1 1 1 12  17  13 o 101.909 16.440  13.210    3.9073  0.5572    7.0543  18.810    4.6929  61.555  26.429  122.036 16.338  -60.48131      31.07185 
1 1 1 12  17  14 o 168.246 15.681  35.476    6.2960  22.433    10.289  43.283    7.9605  125.673 33.359  184.916 18.061  -59.24364      37.93436 
1 1 1 12  17  15 o 135.832 17.672  23.530    5.6579  0.0000    0.0000  23.530    5.6579  ?       ?       135.832 17.672  0.000000       17.67206 
1 1 1 12  18  0  o 74.970  21.297  7.0949    4.0348  13.335    9.0351  5.5405    4.5094  103.052 32.500  68.865  23.054  34.18716       39.84619 
1 1 1 12  18  1  f 340.346 15.836  141.723   12.976  143.193   20.265  140.700   16.894  338.797 24.951  337.473 20.837  1.324158       32.50746 
1 1 1 12  18  2  o 177.289 22.452  39.453    9.3947  0.0000    0.0000  39.453    9.3947  ?       ?       177.289 22.452  0.000000       22.45214 
1 1 1 12  18  3  o 580.395 24.336  420.222   34.024  434.934   42.224  392.981   57.457  585.643 29.963  541.442 44.343  44.20081       53.51752 
1 1 1 12  18  4  o 109.231 17.395  14.997    4.4335  18.127    8.9630  13.983    5.1013  117.193 31.149  104.563 20.939  12.62988       37.53217 
1 1 1 12  18  5  o 268.397 29.563  92.575    18.839  92.575    18.839  0.0000    0.0000  268.397 29.563  ?       ?       0.000000       29.56295 
1 1 1 12  18  6  f 272.445 19.793  92.395    12.930  99.977    20.549  87.425    16.636  277.473 31.217  261.780 26.696  15.69312       41.07470 
1 1 1 12  18  7  o 312.470 21.311  122.283   15.981  123.660   24.770  121.301   20.916  305.886 34.122  306.878 28.559  -0.9921570     44.49603 
1 1 1 12  18  8  o 142.472 19.434  25.662    6.5106  0.0000    0.0000  25.662    6.5106  ?       ?       142.472 19.434  0.000000       19.43438 
1 1 1 12  18  9  o 97.420  15.662  11.980    3.5589  11.001    7.3695  12.277    4.0642  92.105  29.389  98.075  17.821  -5.969627      34.36991 
1 1 1 12  18  10 o 116.300 15.338  16.971    4.2017  7.5276    8.3747  20.148    4.8573  82.807  31.026  126.599 16.268  -43.79193      35.03242 
1 1 1 12  18  11 o 199.970 28.873  53.362    13.536  53.362    13.536  0.0000    0.0000  199.970 28.873  ?       ?       0.000000       28.87337 
1 1 1 12  18  12 o 118.262 13.868  17.477    3.8843  21.243    7.8230  16.245    4.4749  125.609 26.625  113.031 16.918  12.57806       31.54534 
1 1 1 12  18  13 o 156.110 22.354  31.802    8.1849  28.553    10.019  38.321    14.192  143.756 29.846  162.002 37.088  -18.24603      47.60539 
1 1 1 12  18  14 o 245.004 22.951  78.117    13.418  0.0000    0.0000  78.117    13.418  ?       ?       245.004 22.951  0.000000       22.95127 
1 1 1 12  19  0  o 390.638 27.966  192.646   26.200  183.552   35.672  203.299   38.607  372.719 40.282  391.417 41.486  -18.69830      57.82513 
1 1 1 12  19  1  o 112.005 22.004  16.057    5.7375  0.0000    0.0000  16.057    5.7375  ?       ?       112.005 22.004  0.000000       22.00353 
1 1 1 12  19  2  o 153.554 17.193  29.304    6.2645  33.341    11.516  27.608    7.4658  159.325 31.054  147.779 21.561  11.54564       37.80535 
1 1 1 12  19  3  o 120.043 16.987  18.041    4.7856  7.0122    8.2849  23.564    5.8625  82.586  30.877  137.182 18.146  -54.59684      35.81399 
1 1 1 12  19  4  o 93.341  31.908  10.648    8.6404  10.648    8.6404  0.0000    0.0000  93.341  31.908  ?       ?       0.000000       31.90786 
1 1 1 12  19  5  o 86.720  18.458  9.6387    3.7457  10.239    8.6521  9.5003    4.1554  91.920  31.909  85.766  20.372  6.154228       37.85750 
1 1 1 12  19  6  o 188.921 17.501  44.479    7.8914  44.388    13.800  44.523    9.6193  182.110 32.585  187.491 21.648  -5.380997      39.12106 
1 1 1 12  19  7  o 57.319  20.000  3.7190    3.4015  0.0000    0.0000  3.7190    3.4015  ?       ?       57.319  20.000  0.000000       20.00046 
1 1 1 12  19  8  o 403.769 26.310  210.533   25.508  197.538   39.006  220.242   33.716  369.679 44.606  403.182 34.984  -33.50333      56.68786 
1 1 1 12  19  9  o 171.201 15.918  36.607    6.5038  37.685    11.300  36.073    7.9531  167.661 28.965  168.361 19.954  -0.6999969     35.17307 
1 1 1 12  19  10 o 122.528 31.871  20.901    9.5156  20.901    9.5156  0.0000    0.0000  122.528 31.871  ?       ?       0.000000       31.87076 
1 1 1 12  19  11 f 208.124 17.601  54.597    8.7612  49.602    15.011  57.178    10.789  187.801 34.375  210.886 21.492  -23.08492      40.54039 
1 1 1 12  19  12 o 402.379 23.839  210.629   23.055  191.045   35.542  224.854   30.292  357.710 41.952  405.666 31.169  -47.95544      52.26374 
1 1 1 12  19  13 o 94.792  17.594  11.617    3.8783  0.0000    0.0000  11.617    3.8783  ?       ?       94.792  17.594  0.000000       17.59445 
1 1 1 12  20  0  o 81.348  24.726  8.3737    5.2852  0.0000    0.0000  8.3737    5.2852  ?       ?       81.348  24.726  0.000000       24.72556 
1 1 1 12  20  1  o 130.259 18.987  21.372    5.7955  12.747    10.962  24.719    6.8279  102.371 35.891  139.707 20.883  -37.33582      41.52448 
1 1 1 12  20  2  o 218.749 15.419  58.998    8.0910  54.347    11.049  64.375    11.881  207.496 22.412  226.163 22.039  -18.66695      31.43233 
1 1 1 12  20  3  o 435.828 45.621  266.463   47.292  266.463   47.292  0.0000    0.0000  435.828 45.621  ?       ?       0.000000       45.62092 
1 1 1 12  20  4  o 129.263 18.021  21.059    5.4711  22.763    10.941  20.491    6.3176  128.953 34.479  126.404 21.469  2.548607       40.61661 
1 1 1 12  20  5  o 134.779 18.612  22.972    5.8946  21.528    11.295  23.513    6.9102  124.772 35.695  135.255 21.911  -10.48317      41.88339 
1 1 1 12  20  6  o 150.952 22.346  29.330    7.8979  0.0000    0.0000  29.330    7.8979  ?       ?       150.952 22.346  0.000000       22.34567 
1 1 1 12  20  7  f 45.984  18.823  1.0735    3.3243  3.4350    6.8028  0.3327    3.8102  67.642  27.204  46.255  19.628  21.38695       33.54611 
1 1 1 12  20  8  o 275.967 20.236  96.523    13.388  91.966    21.943  99.226    16.898  256.411 36.474  275.925 25.661  -19.51462      44.59671 
1 1 1 12  20  9  o 132.217 30.255  24.132    9.4478  24.132    9.4478  0.0000    0.0000  132.217 30.255  ?       ?       0.000000       30.25464 
1 1 1 12  20  10 o 150.290 16.685  28.550    5.9520  22.941    10.557  31.164    7.2067  126.436 33.894  155.824 19.589  -29.38842      39.14770 
1 1 1 12  20  11 o 62.753  18.259  5.0804    2.9323  6.3859    5.9391  4.6595    3.3720  73.266  26.344  61.163  19.913  12.10308       33.02291 
1 1 1 12  21  0  o 44.767  19.801  -1.1704   4.2190  -0.6479   9.3367  -1.3044   4.7295  68.662  29.940  47.329  20.948  21.33290       36.54044 
1 1 1 12  21  1  o 318.424 24.020  128.543   18.329  130.289   29.020  127.384   23.642  308.253 39.932  311.441 31.893  -3.188019      51.10488 
1 1 1 12  21  2  o 73.720  30.717  2.6465    9.0665  2.6465    9.0665  0.0000    0.0000  73.720  30.717  ?       ?       0.000000       30.71656 
1 1 1 12  21  3  o 145.308 17.888  26.573    6.1428  14.969    9.1718  36.012    8.2722  105.657 32.659  168.376 20.791  -62.71923      38.71485 
1 1 1 12  21  4  o 149.357 18.722  28.221    6.6029  42.851    12.432  22.473    7.7927  179.106 29.799  130.449 25.659  48.65718       39.32324 
1 1 1 12  21  5  o 234.096 24.653  70.947    13.724  0.0000    0.0000  70.947    13.724  ?       ?       234.096 24.653  0.000000       24.65307 
1 1 1 12  21  6  o 200.912 18.978  51.048    9.0960  42.744    15.424  55.476    11.263  172.456 38.066  207.455 22.867  -34.99899      44.40614 
1 1 1 12  21  7  o 246.839 19.730  77.309    11.660  75.192    19.538  78.480    14.531  230.969 36.229  245.279 24.883  -14.31026      43.95100 
1 1 1 12  21  8  o 164.330 32.551  37.841    12.457  37.841    12.457  0.0000    0.0000  164.330 32.551  ?       ?       0.000000       32.55145 
1 1 1 12  21  9  f 173.595 17.297  38.149    7.1527  28.249    13.177  42.285    8.5166  137.458 38.291  181.610 19.742  -44.15219      43.08048 
1 1 1 12  22  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  22  1  o 67.309  30.025  -2.2996   9.9083  -2.2996   9.9083  0.0000    0.0000  67.309  30.025  ?       ?       0.000000       30.02461 
1 1 1 12  22  2  o 45.362  19.824  -0.6041   4.1134  -5.4190   9.6563  0.4633    4.5465  61.691  28.348  50.555  21.447  11.13598       35.54671 
1 1 1 12  22  3  o 311.389 22.759  124.036   16.991  124.800   27.473  123.562   21.622  296.752 39.313  304.857 29.756  -8.104645      49.30481 
1 1 1 12  22  4  o 223.971 23.464  64.826    12.499  0.0000    0.0000  64.826    12.499  ?       ?       223.971 23.464  0.000000       23.46361 
1 1 1 12  22  5  o 191.365 16.482  45.918    7.5404  42.444    10.401  49.768    10.948  179.934 24.585  195.576 23.667  -15.64221      34.12558 
1 1 1 12  22  6  o 204.702 20.539  53.731    10.014  33.478    16.895  64.697    12.432  146.241 44.157  222.879 23.456  -76.63820      50.00048 
1 1 1 12  22  7  o 84.173  30.453  8.7655    7.9513  8.7655    7.9513  0.0000    0.0000  84.173  30.453  ?       ?       0.000000       30.45324 
1 1 1 12  22  8  o 67.588  25.715  4.7423    5.8032  5.4424    7.1455  3.3857    9.9462  73.149  28.352  75.799  31.916  -2.649841      42.69094 
1 1 1 12  23  0  o 98.334  33.706  12.654    9.6435  12.654    9.6435  0.0000    0.0000  98.334  33.706  ?       ?       0.000000       33.70646 
1 1 1 12  23  1  o 127.857 60.541  -3.7196   49.735  -3.7196   49.735  0.0000    0.0000  127.857 60.541  ?       ?       0.000000       60.54094 
1 1 1 12  23  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  23  3  o 191.300 26.404  48.522    11.870  0.0000    0.0000  48.522    11.870  ?       ?       191.300 26.404  0.000000       26.40442 
1 1 1 12  23  4  o 51.930  21.134  1.6616    4.1606  9.5331    8.3063  -0.9748   4.8071  87.007  31.170  47.903  21.165  39.10408       37.67675 
1 1 1 12  23  5  o 198.252 18.156  49.885    8.5935  51.705    14.760  48.952    10.570  191.803 33.070  193.548 23.074  -1.745041      40.32382 
1 1 1 12  23  6  o 91.961  31.614  11.265    8.4852  11.265    8.4852  0.0000    0.0000  91.961  31.614  ?       ?       0.000000       31.61435 
1 1 1 12  24  0  o 99.009  20.205  12.807    4.6660  7.6261    9.5290  14.441    5.3514  84.522  32.746  104.700 21.877  -20.17806      39.38198 
1 1 1 12  24  1  o 299.383 18.193  113.078   13.088  116.339   26.281  112.003   15.092  282.555 39.613  295.621 21.289  -13.06699      44.97138 
1 1 1 12  24  2  o 131.328 25.773  23.248    7.8796  0.0000    0.0000  23.248    7.8796  ?       ?       131.328 25.773  0.000000       25.77297 
1 1 1 12  24  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 12  25  0  o 115.202 20.500  17.353    5.4926  12.696    9.4157  19.755    6.7624  96.702  33.300  121.581 23.891  -24.87875      40.98402 
1 1 1 12  25  1  o 151.097 26.642  30.871    9.3634  0.0000    0.0000  30.871    9.3634  ?       ?       151.097 26.642  0.000000       26.64157 
1 1 1 13  -27 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -26 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 1  o 178.113 21.755  40.445    9.1611  43.872    13.100  37.166    12.816  180.931 31.112  165.054 33.312  15.87718       45.58113 
1 1 1 13  -25 2  o 64.410  25.608  3.1920    5.9579  0.1867    8.8109  5.7237    8.0870  67.829  29.333  77.727  30.153  -9.897758      42.06675 
1 1 1 13  -25 3  o 323.059 21.658  131.716   16.795  131.716   16.795  0.0000    0.0000  323.059 21.658  ?       ?       0.000000       21.65835 
1 1 1 13  -25 4  o 79.091  25.861  7.8152    5.6844  7.6031    7.8020  8.0552    8.2989  82.272  30.106  84.557  31.032  -2.285561      43.23638 
1 1 1 13  -25 5  o 104.383 29.425  14.533    7.7328  16.641    15.880  13.877    8.8534  115.424 42.826  102.500 32.150  12.92493       53.55132 
1 1 1 13  -25 6  o 106.119 32.726  14.972    9.2159  0.0000    0.0000  14.972    9.2159  ?       ?       106.119 32.726  0.000000       32.72579 
1 1 1 13  -25 7  o 130.641 22.904  22.011    6.9607  26.317    10.138  18.170    9.5737  140.069 30.819  115.969 32.758  24.09915       44.97714 
1 1 1 13  -25 8  o 543.235 22.291  370.757   29.173  355.477   38.549  391.237   44.628  522.868 30.673  543.997 34.153  -21.12866      45.90478 
1 1 1 13  -25 9  o 242.891 22.404  74.566    12.990  74.566    12.990  0.0000    0.0000  242.891 22.404  ?       ?       0.000000       22.40440 
1 1 1 13  -25 10 o 77.587  26.400  7.2421    5.9136  7.3306    8.7129  7.1665    8.0522  83.828  31.596  81.891  30.475  1.936523       43.89773 
1 1 1 13  -25 11 o 42.011  19.935  -6.3207   5.4486  -3.1912   7.0590  -10.9334  8.5700  55.021  24.875  51.078  24.449  3.943062       34.87829 
1 1 1 13  -25 12 o 70.463  30.241  0.6438    9.2282  0.0000    0.0000  0.6438    9.2282  ?       ?       70.463  30.241  0.000000       30.24108 
1 1 1 13  -25 13 o 145.754 21.868  27.135    7.4580  26.320    10.182  28.077    10.954  140.037 30.943  144.184 32.275  -4.147095      44.71223 
1 1 1 13  -25 14 o 432.716 20.906  234.493   21.775  245.605   37.496  228.838   26.747  427.330 36.700  423.032 26.320  4.298645       45.16213 
1 1 1 13  -25 15 o 308.306 32.086  125.432   23.534  125.432   23.534  0.0000    0.0000  308.306 32.086  ?       ?       0.000000       32.08625 
1 1 1 13  -25 16 o 90.364  28.159  10.575    6.8030  4.9933    10.114  15.186    9.1932  81.584  33.043  106.600 32.651  -25.01663      46.45337 
1 1 1 13  -25 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -25 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -24 0  o 141.185 21.886  25.587    7.2186  24.930    9.5701  26.454    10.995  136.130 29.936  138.921 33.230  -2.790680      44.72519 
1 1 1 13  -24 1  o 262.641 18.506  86.059    11.659  83.207    15.093  90.279    18.361  254.976 24.833  262.747 29.452  -7.771286      38.52386 
1 1 1 13  -24 2  o 68.926  28.602  2.2953    7.8150  2.2953    7.8150  0.0000    0.0000  68.926  28.602  ?       ?       0.000000       28.60159 
1 1 1 13  -24 3  o 76.368  26.173  6.9523    5.8142  2.0698    7.9857  12.460    8.4819  69.085  28.810  98.145  31.551  -29.05941      42.72553 
1 1 1 13  -24 4  o 140.386 21.692  25.150    7.1154  26.235    11.256  24.428    9.1829  138.926 33.871  135.745 28.907  3.181534       44.52910 
1 1 1 13  -24 5  o 133.542 29.687  23.728    9.3234  0.0000    0.0000  23.728    9.3234  ?       ?       133.542 29.687  0.000000       29.68739 
1 1 1 13  -24 6  o 113.236 22.937  16.599    6.0553  19.529    8.4280  13.473    8.7058  121.199 29.160  101.667 31.880  19.53166       43.20454 
1 1 1 13  -24 7  o 361.746 16.727  161.483   14.569  140.505   22.153  177.469   19.339  330.938 27.990  376.721 21.351  -45.78314      35.20345 
1 1 1 13  -24 8  o 413.119 24.414  215.431   24.241  215.431   24.241  0.0000    0.0000  413.119 24.414  ?       ?       0.000000       24.41385 
1 1 1 13  -24 9  o 91.708  25.138  10.951    5.7304  3.0551    8.4906  17.556    7.7657  73.183  30.034  115.232 28.158  -42.04889      41.16922 
1 1 1 13  -24 10 o 301.586 16.345  112.169   11.856  96.930    15.496  133.689   18.414  277.211 23.372  325.715 23.577  -48.50424      33.19776 
1 1 1 13  -24 11 o 94.639  31.541  11.217    8.4425  0.0000    0.0000  11.217    8.4425  ?       ?       94.639  31.541  0.000000       31.54107 
1 1 1 13  -24 12 o 227.126 18.571  64.193    10.094  69.014    15.988  60.996    13.017  230.612 29.382  218.691 25.110  11.92111       38.64995 
1 1 1 13  -24 13 o 59.762  25.699  0.0237    6.6889  -5.0927   9.7090  4.6462    9.2283  63.081  28.774  78.911  31.703  -15.83065      42.81408 
1 1 1 13  -24 14 o 173.597 32.665  40.237    13.188  40.237    13.188  0.0000    0.0000  173.597 32.665  ?       ?       0.000000       32.66464 
1 1 1 13  -24 15 o 255.611 25.011  83.260    15.237  81.221    17.956  88.508    28.800  249.349 30.460  245.648 50.257  3.701157       58.76709 
1 1 1 13  -24 16 o 185.566 21.971  43.647    9.6525  48.449    13.676  38.881    13.626  191.643 30.586  169.374 34.495  22.26871       46.10207 
1 1 1 13  -24 17 o 101.929 35.159  13.125    10.498  0.0000    0.0000  13.125    10.498  ?       ?       101.929 35.159  0.000000       35.15914 
1 1 1 13  -24 18 o 210.691 17.562  55.291    8.8519  60.252    12.911  50.891    12.160  216.633 25.153  198.491 25.999  18.14166       36.17536 
1 1 1 13  -24 19 o 61.417  25.989  0.9547    6.6486  -4.6330   9.8493  5.6323    9.0116  63.893  29.082  80.077  31.603  -16.18376      42.94759 
1 1 1 13  -24 20 o 91.590  28.417  10.943    6.9367  17.162    8.8143  0.8244    11.243  112.549 31.304  76.786  33.171  35.76290       45.60979 
1 1 1 13  -24 21 o 234.844 21.800  70.070    12.219  70.070    12.219  0.0000    0.0000  234.844 21.800  ?       ?       0.000000       21.80002 
1 1 1 13  -24 22 o 109.014 27.403  15.978    7.2029  19.108    9.9428  12.520    10.449  117.510 33.448  99.124  35.018  18.38593       48.42542 
1 1 1 13  -24 23 o 76.389  30.410  5.0216    8.4124  11.079    12.691  0.2742    11.235  98.552  37.895  75.274  32.833  23.27804       50.13971 
1 1 1 13  -24 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -23 0  o 216.351 18.074  58.309    9.3541  55.826    14.641  60.022    12.160  206.081 30.333  217.237 23.562  -11.15559      38.40924 
1 1 1 13  -23 1  o 86.562  31.061  8.6421    8.2514  8.6421    8.2514  0.0000    0.0000  86.562  31.061  ?       ?       0.000000       31.06054 
1 1 1 13  -23 2  o 201.708 15.375  50.231    7.4308  40.452    10.213  61.229    10.831  177.802 24.439  220.990 20.537  -43.18799      31.92192 
1 1 1 13  -23 3  o 231.473 17.878  66.488    9.9133  62.072    12.382  74.373    16.546  221.421 23.522  239.734 29.188  -18.31389      37.48647 
1 1 1 13  -23 4  o 258.033 29.828  86.089    18.240  0.0000    0.0000  86.089    18.240  ?       ?       258.033 29.828  0.000000       29.82842 
1 1 1 13  -23 5  o 223.147 19.660  62.059    10.483  54.824    14.706  69.534    14.948  205.104 30.638  233.176 27.054  -28.07188      40.87294 
1 1 1 13  -23 6  o 186.552 20.616  43.619    9.1302  23.330    17.280  51.478    10.754  132.417 45.126  202.195 22.406  -69.77890      50.38251 
1 1 1 13  -23 7  o 117.555 34.513  18.349    10.435  18.349    10.435  0.0000    0.0000  117.555 34.513  ?       ?       0.000000       34.51271 
1 1 1 13  -23 8  o 253.816 16.350  79.351    9.9658  69.328    14.677  87.925    13.575  233.371 26.519  265.409 21.366  -32.03876      34.05582 
1 1 1 13  -23 9  o 102.910 23.751  13.721    5.7811  0.2311    8.6724  24.509    7.7556  68.282  29.311  138.268 24.110  -69.98559      37.95259 
1 1 1 13  -23 10 o 338.431 24.888  144.136   20.192  0.0000    0.0000  144.136   20.192  ?       ?       338.431 24.888  0.000000       24.88787 
1 1 1 13  -23 11 o 173.756 20.414  37.840    8.4004  30.984    11.479  45.743    12.326  152.978 32.107  188.495 27.929  -35.51711      42.55437 
1 1 1 13  -23 12 o 318.004 18.746  125.124   14.328  144.107   18.903  99.492    21.966  339.193 23.224  275.991 33.662  63.20224       40.89600 
1 1 1 13  -23 13 o 144.933 24.425  26.940    8.2428  24.369    9.6940  33.649    15.662  135.793 30.336  156.031 41.037  -20.23811      51.03185 
1 1 1 13  -23 14 o 363.235 22.711  165.137   19.816  167.107   22.505  158.341   41.808  363.539 25.809  330.061 54.358  33.47769       60.17369 
1 1 1 13  -23 15 o 230.053 20.889  66.226    11.476  78.681    12.914  19.471    25.020  250.628 21.552  132.301 52.518  118.3276       56.76814 
1 1 1 13  -23 16 o 186.322 21.942  43.826    9.6812  38.321    13.366  49.901    14.041  169.130 33.916  195.122 30.830  -25.99159      45.83434 
1 1 1 13  -23 17 o 359.668 18.476  160.377   15.990  140.030   27.188  171.136   19.770  325.015 35.211  369.391 22.272  -44.37558      41.66386 
1 1 1 13  -23 18 o 183.997 17.644  42.180    7.7416  55.501    11.335  30.535    10.598  209.269 22.805  151.752 29.992  57.51678       37.67739 
1 1 1 13  -23 19 o 274.678 19.349  94.194    12.749  82.269    18.793  104.360   17.352  249.669 31.907  285.857 25.407  -36.18802      40.78677 
1 1 1 13  -23 20 o 106.725 35.312  14.953    10.586  14.953    10.586  0.0000    0.0000  106.725 35.312  ?       ?       0.000000       35.31162 
1 1 1 13  -23 21 o 129.804 24.590  22.002    7.4240  18.954    9.9269  25.871    11.183  117.854 33.380  137.210 33.948  -19.35560      47.60951 
1 1 1 13  -23 22 o 86.229  29.587  9.1929    7.4311  9.5283    12.845  9.0242    9.1102  96.463  37.834  88.521  32.510  7.941193       49.88272 
1 1 1 13  -23 23 o 72.225  31.393  0.2175    10.196  0.0000    0.0000  0.2175    10.196  ?       ?       72.225  31.393  0.000000       31.39264 
1 1 1 13  -23 24 o 210.374 20.302  56.146    10.183  67.749    13.276  39.565    15.871  228.903 24.400  164.947 40.222  63.95621       47.04427 
1 1 1 13  -23 25 o 121.212 28.044  19.888    8.0437  21.108    12.304  18.978    10.630  121.739 37.859  116.380 34.999  5.358871       51.55828 
1 1 1 13  -22 0  o 268.983 19.735  90.129    12.726  90.129    12.726  0.0000    0.0000  268.983 19.735  ?       ?       0.000000       19.73473 
1 1 1 13  -22 1  o 372.975 17.870  171.802   16.044  186.420   22.924  157.764   22.464  384.591 24.822  352.583 26.586  32.00848       36.37226 
1 1 1 13  -22 2  o 210.950 18.597  55.270    9.3741  35.964    13.718  72.184    12.840  163.493 35.752  239.855 22.434  -76.36116      42.20761 
1 1 1 13  -22 3  o 251.355 25.148  79.825    15.056  0.0000    0.0000  79.825    15.056  ?       ?       251.355 25.148  0.000000       25.14797 
1 1 1 13  -22 4  o 180.109 18.338  40.300    7.8625  44.368    10.497  35.100    11.868  187.365 23.737  163.679 31.171  23.68611       39.18002 
1 1 1 13  -22 5  o 101.701 24.969  13.413    6.0849  10.295    8.1805  17.274    9.1042  92.132  31.052  114.598 31.792  -22.46560      44.44106 
1 1 1 13  -22 6  o 227.755 22.498  64.913    12.209  64.913    12.209  0.0000    0.0000  227.755 22.498  ?       ?       0.000000       22.49758 
1 1 1 13  -22 7  o 188.295 15.459  43.625    6.9655  36.859    9.0810  53.294    10.856  171.089 22.532  206.344 22.139  -35.25490      31.58854 
1 1 1 13  -22 8  o 105.574 23.287  14.351    5.7758  4.5125    7.7833  26.408    8.6164  74.986  29.439  143.423 25.834  -68.43685      39.16693 
1 1 1 13  -22 9  o 315.177 23.353  123.963   17.644  0.0000    0.0000  123.963   17.644  ?       ?       315.177 23.353  0.000000       23.35331 
1 1 1 13  -22 10 o 177.938 20.220  39.508    8.5325  40.365    14.881  39.088    10.415  174.039 36.579  175.396 25.328  -1.356400      44.49194 
1 1 1 13  -22 11 o 240.395 16.546  71.092    9.5445  70.011    14.080  72.011    12.982  235.712 25.130  240.010 22.674  -4.297836      33.84694 
1 1 1 13  -22 12 o 124.069 26.371  19.946    7.6552  -0.1242   10.027  47.991    11.853  72.682  31.361  194.395 25.899  -121.7127      40.67329 
1 1 1 13  -22 13 o 230.132 24.351  66.667    13.325  66.667    13.325  0.0000    0.0000  230.132 24.351  ?       ?       0.000000       24.35147 
1 1 1 13  -22 14 o 75.656  25.823  6.6956    5.6588  17.559    7.7730  -5.5542   8.2542  115.841 28.088  56.934  26.179  58.90670       38.39612 
1 1 1 13  -22 15 o 124.438 23.941  19.908    6.9314  24.289    9.4812  14.878    10.159  136.003 29.709  107.702 34.520  28.30058       45.54399 
1 1 1 13  -22 16 o 188.957 30.817  46.534    13.574  0.0000    0.0000  46.534    13.574  ?       ?       188.957 30.817  0.000000       30.81658 
1 1 1 13  -22 17 o 84.512  26.800  8.9485    6.1363  7.3777    8.6937  10.508    8.6625  84.520  31.623  93.158  31.946  -8.637939      44.95069 
1 1 1 13  -22 18 o 162.853 22.296  33.624    8.5361  27.379    12.357  39.324    11.805  141.929 36.011  173.627 29.199  -31.69810      46.36145 
1 1 1 13  -22 19 o 193.249 30.338  48.929    13.688  48.929    13.688  0.0000    0.0000  193.249 30.338  ?       ?       0.000000       30.33754 
1 1 1 13  -22 20 o 280.106 16.988  97.108    11.434  100.313   13.788  90.052    20.459  283.231 20.299  260.885 33.237  22.34518       38.94512 
1 1 1 13  -22 21 o 124.463 23.146  20.056    6.6990  16.104    9.2561  24.402    9.7075  109.607 32.589  134.832 30.534  -25.22458      44.65813 
1 1 1 13  -22 22 o 96.446  32.194  11.916    8.7948  0.0000    0.0000  11.916    8.7948  ?       ?       96.446  32.194  0.000000       32.19350 
1 1 1 13  -22 23 o 173.944 23.635  38.942    9.6687  33.904    14.989  42.533    12.653  154.022 39.968  178.496 30.454  -24.47353      50.24871 
1 1 1 13  -22 24 o 217.179 20.680  59.738    10.712  55.096    14.164  65.940    16.373  203.613 29.688  221.854 31.450  -18.24118      43.24873 
1 1 1 13  -22 25 o 289.215 34.300  114.329   23.484  114.329   23.484  0.0000    0.0000  289.215 34.300  ?       ?       0.000000       34.29982 
1 1 1 13  -22 26 o 234.639 20.323  69.895    11.399  67.956    13.997  73.714    19.643  227.937 25.894  229.162 36.745  -1.225601      44.95261 
1 1 1 13  -21 0  o 85.359  24.785  9.3188    5.4079  19.754    7.2157  -4.0532   8.1684  123.625 25.036  58.809  26.656  64.81626       36.56947 
1 1 1 13  -21 1  o 206.320 17.205  52.577    8.4920  50.070    11.558  55.518    12.518  198.980 24.583  209.404 25.271  -10.42374      35.25550 
1 1 1 13  -21 2  o 153.786 33.865  31.326    12.232  0.0000    0.0000  31.326    12.232  ?       ?       153.786 33.865  0.000000       33.86472 
1 1 1 13  -21 3  o 300.192 21.004  111.740   15.126  102.005   21.096  122.041   21.701  282.132 31.509  310.001 29.345  -27.86951      43.05739 
1 1 1 13  -21 4  o 111.866 25.546  16.179    6.7474  16.029    9.5984  16.326    9.4871  111.235 33.213  112.089 32.907  -0.8543549     46.75479 
1 1 1 13  -21 5  f 114.747 29.662  17.174    8.2766  17.174    8.2766  0.0000    0.0000  114.747 29.662  ?       ?       0.000000       29.66162 
1 1 1 13  -21 6  o 176.621 16.546  38.461    6.9734  46.410    8.7216  24.373    11.611  193.583 18.902  135.690 35.160  57.89331       39.91907 
1 1 1 13  -21 7  o 160.143 15.101  31.553    5.7693  20.506    7.8080  44.837    8.5621  126.096 26.492  190.270 18.889  -64.17419      32.53606 
1 1 1 13  -21 8  f 189.014 21.308  44.544    9.5543  0.0000    0.0000  44.544    9.5543  ?       ?       189.014 21.308  0.000000       21.30835 
1 1 1 13  -21 9  o 468.573 22.804  271.957   25.719  285.289   40.627  263.040   33.225  471.205 35.985  456.384 30.327  14.82086       47.05958 
1 1 1 13  -21 10 o 141.142 20.400  24.981    6.7498  24.907    9.4631  25.058    9.6306  138.549 29.213  138.865 29.630  -0.3159180     41.60870 
1 1 1 13  -21 11 o 302.903 15.462  112.267   11.270  111.129   15.071  113.710   16.974  299.678 20.963  302.237 23.446  -2.558868      31.45028 
1 1 1 13  -21 12 o 381.897 27.637  183.256   25.309  183.256   25.309  0.0000    0.0000  381.897 27.637  ?       ?       0.000000       27.63680 
1 1 1 13  -21 13 f 136.354 20.500  23.374    6.5396  22.449    10.196  24.021    8.5242  130.603 32.473  136.542 26.816  -5.938919      42.11403 
1 1 1 13  -21 14 o 140.259 20.456  24.714    6.7230  20.031    9.8209  28.845    9.2229  123.376 32.518  150.003 26.433  -26.62662      41.90621 
1 1 1 13  -21 15 o 287.418 24.168  103.375   16.615  0.0000    0.0000  103.375   16.615  ?       ?       287.418 24.168  0.000000       24.16849 
1 1 1 13  -21 16 f 286.280 18.104  101.056   12.448  92.983    19.685  106.436   16.069  269.248 30.840  291.989 22.981  -22.74124      38.46042 
1 1 1 13  -21 17 o 227.907 16.589  63.994    9.0650  65.040    12.662  62.895    12.984  227.547 23.380  223.311 24.485  4.236099       33.85471 
1 1 1 13  -21 18 o 227.723 23.472  65.267    12.720  65.267    12.720  0.0000    0.0000  227.723 23.472  ?       ?       0.000000       23.47243 
1 1 1 13  -21 19 o 73.799  26.267  6.0624    5.8891  8.7096    7.6998  2.3313    9.1414  86.193  30.090  74.013  30.841  12.17994       43.08849 
1 1 1 13  -21 20 o 164.102 20.084  33.848    7.7913  32.180    10.396  35.986    11.768  156.942 28.487  165.281 30.620  -8.338440      41.82179 
1 1 1 13  -21 21 o 157.028 29.731  32.540    10.858  0.0000    0.0000  32.540    10.858  ?       ?       157.028 29.731  0.000000       29.73067 
1 1 1 13  -21 22 o 95.136  29.250  11.790    7.3692  18.210    9.8915  3.7821    11.047  116.082 33.465  81.911  33.999  34.17159       47.70568 
1 1 1 13  -21 23 o 73.790  28.579  5.0344    7.2560  -3.7520   10.255  13.842    10.268  66.613  30.061  103.298 34.789  -36.68533      45.97776 
1 1 1 13  -21 24 o 128.460 32.155  22.557    9.9481  21.517    13.126  23.962    15.249  124.123 39.177  129.990 42.346  -5.866562      57.68916 
1 1 1 13  -21 25 o 203.309 29.839  55.009    14.210  49.319    16.620  70.475    27.401  187.057 38.099  210.287 53.769  -23.23026      65.89837 
1 1 1 13  -21 26 o 250.442 19.090  79.041    11.456  86.703    14.091  64.105    19.673  260.177 22.659  211.097 40.067  49.07997       46.03043 
1 1 1 13  -21 27 o 344.702 29.513  158.159   24.324  0.0000    0.0000  158.159   24.324  ?       ?       344.702 29.513  0.000000       29.51310 
1 1 1 13  -20 0  o 275.944 17.569  93.708    11.643  96.035    15.121  90.319    18.250  277.590 22.762  266.651 28.806  10.93881       36.71371 
1 1 1 13  -20 1  o 497.711 40.643  324.344   48.412  0.0000    0.0000  324.344   48.412  ?       ?       497.711 40.643  0.000000       40.64324 
1 1 1 13  -20 2  o 127.516 21.263  20.539    6.3155  19.592    8.9888  21.462    8.8752  122.468 30.514  128.432 29.277  -5.963402      42.28751 
1 1 1 13  -20 3  o 310.166 14.540  117.470   10.857  103.189   14.999  133.190   15.736  288.611 21.685  328.710 19.923  -40.09882      29.44756 
1 1 1 13  -20 4  o 458.242 23.177  259.976   25.558  245.723   28.300  323.022   59.519  443.751 26.537  488.559 51.222  -44.80725      57.68796 
1 1 1 13  -20 5  o 388.440 17.944  184.987   16.782  197.540   20.656  160.609   28.785  400.121 21.462  354.819 34.020  45.30148       40.22390 
1 1 1 13  -20 6  o 285.817 15.608  99.892    10.729  101.635   15.224  98.172    15.123  286.457 22.186  281.424 22.445  5.033722       31.55950 
1 1 1 13  -20 7  o 254.519 15.967  79.310    9.7617  63.617    13.670  95.638    13.944  225.254 25.590  278.263 20.910  -53.00900      33.04663 
1 1 1 13  -20 8  o 261.490 23.303  84.970    14.557  0.0000    0.0000  84.970    14.557  ?       ?       261.490 23.303  0.000000       23.30259 
1 1 1 13  -20 9  o 162.992 16.708  32.757    6.4816  39.013    9.6299  27.576    8.7639  176.468 23.162  147.253 25.580  29.21582       34.50816 
1 1 1 13  -20 10 o 283.083 14.412  97.797    9.8171  94.664    14.791  100.264   13.125  276.395 22.357  285.465 19.155  -9.070435      29.44036 
1 1 1 13  -20 11 o 211.034 30.153  56.756    14.926  56.756    14.926  0.0000    0.0000  211.034 30.153  ?       ?       0.000000       30.15267 
1 1 1 13  -20 12 o 108.879 22.120  15.108    5.6159  27.667    11.312  10.999    6.4695  145.413 32.982  93.035  27.136  52.37789       42.71045 
1 1 1 13  -20 13 o 123.123 23.954  19.353    6.8639  27.708    11.659  14.922    8.4912  145.224 33.878  107.615 31.000  37.60905       45.92104 
1 1 1 13  -20 14 o 447.102 27.862  250.538   29.925  0.0000    0.0000  250.538   29.925  ?       ?       447.102 27.862  0.000000       27.86195 
1 1 1 13  -20 15 o 197.175 18.630  48.087    8.7633  48.197    11.443  47.931    13.628  195.633 24.783  193.213 30.204  2.419235       39.06982 
1 1 1 13  -20 16 o 493.251 23.558  302.182   27.973  307.438   35.813  293.957   44.798  493.102 30.228  474.700 39.445  18.40198       49.69570 
1 1 1 13  -20 17 o 88.828  33.449  7.8751    9.7601  7.8751    9.7601  0.0000    0.0000  88.828  33.449  ?       ?       0.000000       33.44933 
1 1 1 13  -20 18 o 199.609 20.052  49.592    9.5324  55.934    11.442  35.204    17.234  211.213 22.800  159.991 43.489  51.22189       49.10297 
1 1 1 13  -20 19 o 85.313  27.517  9.0062    6.4479  13.532    8.4208  2.5914    10.025  102.447 31.224  77.598  32.314  24.84869       44.93455 
1 1 1 13  -20 20 o 273.686 24.077  94.275    15.747  0.0000    0.0000  94.275    15.747  ?       ?       273.686 24.077  0.000000       24.07721 
1 1 1 13  -20 21 o 150.314 28.143  29.492    9.8378  49.179    20.077  23.272    11.285  186.443 45.100  131.266 34.981  55.17719       57.07610 
1 1 1 13  -20 22 o 302.206 24.921  115.844   18.021  110.852   32.219  118.117   21.740  276.798 50.055  301.809 30.243  -25.01117      58.48210 
1 1 1 13  -20 23 o 254.650 19.015  80.912    11.606  72.849    14.294  96.516    19.884  238.649 25.188  271.398 30.896  -32.74924      39.86241 
1 1 1 13  -20 24 o 266.662 26.309  91.645    16.717  91.645    16.717  0.0000    0.0000  266.662 26.309  ?       ?       0.000000       26.30880 
1 1 1 13  -20 25 o 67.487  28.777  1.0422    8.2590  2.0849    11.853  0.0581    11.515  80.475  34.399  76.221  33.242  4.253914       47.83666 
1 1 1 13  -20 26 o 329.677 27.896  142.042   21.994  140.269   36.664  143.038   27.490  301.286 52.303  323.100 35.844  -21.81445      63.40631 
1 1 1 13  -20 27 o 89.319  34.318  8.7540    10.402  14.280    16.501  5.1095    13.401  109.123 42.857  88.340  37.113  20.78283       56.69262 
1 1 1 13  -20 28 o 220.607 20.765  62.105    10.929  73.553    14.265  45.832    17.008  237.253 25.293  176.134 40.799  61.11861       48.00299 
1 1 1 13  -19 0  o 221.519 18.724  60.555    9.9200  0.0000    0.0000  60.555    9.9200  ?       ?       221.519 18.724  0.000000       18.72424 
1 1 1 13  -19 1  f 329.229 14.358  132.220   11.385  117.786   16.069  146.767   16.132  308.613 21.705  345.441 19.422  -36.82761      29.12598 
1 1 1 13  -19 2  o 328.397 17.692  132.180   13.975  115.993   16.737  169.441   25.394  306.014 22.819  367.565 28.847  -61.55054      36.78128 
1 1 1 13  -19 3  o 470.392 26.122  274.843   29.549  261.130   41.641  288.752   41.938  451.051 38.611  475.714 36.802  -24.66275      53.34019 
1 1 1 13  -19 4  o 234.216 27.861  68.974    15.446  68.974    15.446  0.0000    0.0000  234.216 27.861  ?       ?       0.000000       27.86099 
1 1 1 13  -19 5  o 235.818 18.039  68.288    10.192  67.034    15.237  69.303    13.710  230.942 27.892  235.935 24.423  -4.992950      37.07373 
1 1 1 13  -19 6  o 55.533  22.370  1.7636    4.6075  -0.4264   5.9024  5.1798    7.3719  55.893  24.089  76.068  28.973  -20.17459      37.67892 
1 1 1 13  -19 7  o 498.531 39.353  317.528   46.980  0.0000    0.0000  317.528   46.980  ?       ?       498.531 39.353  0.000000       39.35260 
1 1 1 13  -19 8  o 280.796 16.053  96.316    10.837  89.568    13.080  111.092   19.355  269.800 20.228  298.507 27.154  -28.70737      33.86027 
1 1 1 13  -19 9  o 103.970 22.245  13.758    5.4148  14.585    7.2137  12.691    8.1952  106.573 27.764  100.631 30.829  5.941956       41.48796 
1 1 1 13  -19 10 o 460.740 36.982  269.784   40.791  269.784   40.791  0.0000    0.0000  460.740 36.982  ?       ?       0.000000       36.98182 
1 1 1 13  -19 11 o 303.091 17.735  112.489   12.920  140.239   21.197  96.083    16.298  335.808 26.357  278.192 24.517  57.61560       35.99693 
1 1 1 13  -19 12 o 199.705 20.334  49.343    9.6673  56.693    14.214  43.017    13.187  211.892 28.508  183.384 30.882  28.50833       42.02847 
1 1 1 13  -19 13 o 306.080 29.133  117.640   21.269  0.0000    0.0000  117.640   21.269  ?       ?       306.080 29.133  0.000000       29.13323 
1 1 1 13  -19 14 o 118.206 24.979  17.897    6.9049  27.725    10.190  9.5536    9.3890  146.569 29.814  92.902  33.156  53.66713       44.58895 
1 1 1 13  -19 15 o 364.897 17.183  163.040   15.095  172.874   21.702  153.823   21.010  373.197 24.217  351.667 24.908  21.52982       34.74032 
1 1 1 13  -19 16 o 280.099 20.146  96.858    13.532  92.286    15.647  110.424   26.955  272.086 24.068  290.623 39.433  -18.53726      46.19807 
1 1 1 13  -19 17 o 342.542 24.242  146.147   19.918  146.147   19.918  0.0000    0.0000  342.542 24.242  ?       ?       0.000000       24.24213 
1 1 1 13  -19 18 f 132.267 19.928  21.977    6.1660  25.733    8.0661  16.695    9.5642  142.124 24.386  113.272 32.981  28.85143       41.01752 
1 1 1 13  -19 19 o 399.878 18.660  196.923   17.965  174.900   31.373  207.668   21.913  367.165 35.848  408.960 22.279  -41.79507      42.20706 
1 1 1 13  -19 20 o 413.109 36.179  222.376   35.719  0.0000    0.0000  222.376   35.719  ?       ?       413.109 36.179  0.000000       36.17871 
1 1 1 13  -19 21 o 356.041 26.943  160.529   22.987  178.263   40.458  152.075   27.934  358.274 47.980  341.599 34.337  16.67578       59.00048 
1 1 1 13  -19 22 o 331.133 18.045  135.574   14.371  134.572   20.122  136.618   20.531  325.936 25.782  328.212 26.126  -2.276367      36.70530 
1 1 1 13  -19 23 o 177.508 34.546  42.405    14.272  42.405    14.272  0.0000    0.0000  177.508 34.546  ?       ?       0.000000       34.54576 
1 1 1 13  -19 24 o 184.794 22.394  43.409    9.7870  40.569    12.749  47.484    15.272  174.492 31.420  187.076 35.102  -12.58466      47.10991 
1 1 1 13  -19 25 o 57.741  25.994  -2.9090   7.6152  3.4662    10.580  -9.7625   10.970  79.627  33.180  61.474  28.901  18.15343       44.00200 
1 1 1 13  -19 26 o 219.155 28.651  63.248    14.796  0.0000    0.0000  63.248    14.796  ?       ?       219.155 28.651  0.000000       28.65065 
1 1 1 13  -19 27 o 166.355 23.594  35.872    9.2103  47.508    11.625  16.253    15.095  190.558 25.942  112.045 41.720  78.51297       49.12770 
1 1 1 13  -19 28 o 133.558 27.004  23.967    8.4075  19.987    10.747  30.244    13.497  118.826 35.062  144.171 38.179  -25.34509      51.83609 
1 1 1 13  -19 29 o 250.620 25.953  82.494    15.476  82.494    15.476  0.0000    0.0000  250.620 25.953  ?       ?       0.000000       25.95347 
1 1 1 13  -18 0  o 148.274 19.701  27.374    6.8782  22.884    11.350  29.979    8.6467  132.304 35.000  154.230 24.003  -21.92520      42.43938 
1 1 1 13  -18 1  o 275.682 17.218  93.047    11.403  89.574    14.807  98.109    17.874  268.981 23.022  280.414 26.726  -11.43317      35.27436 
1 1 1 13  -18 2  o 355.412 21.650  155.403   18.489  166.942   26.118  143.813   26.177  365.388 29.868  337.886 32.490  27.50235       44.13235 
1 1 1 13  -18 3  o 436.306 35.257  240.230   36.822  240.230   36.822  0.0000    0.0000  436.306 35.257  ?       ?       0.000000       35.25705 
1 1 1 13  -18 4  o 487.902 21.261  291.865   24.983  298.810   35.116  284.748   35.550  490.058 29.822  477.782 30.987  12.27563       43.00666 
1 1 1 13  -18 5  o 505.292 27.186  315.836   33.042  237.085   41.820  446.676   53.904  431.050 40.667  594.765 37.735  -163.7152      55.47696 
1 1 1 13  -18 6  o 82.833  31.987  5.7662    9.0700  0.0000    0.0000  5.7662    9.0700  ?       ?       82.833  31.987  0.000000       31.98691 
1 1 1 13  -18 7  o 597.835 31.286  444.741   44.998  454.925   63.696  434.595   63.579  595.607 44.621  581.279 45.672  14.32849       63.85096 
1 1 1 13  -18 8  o 96.571  25.214  11.883    5.9409  10.223    8.9749  13.178    7.9258  94.468  32.512  102.228 30.095  -7.760582      44.30341 
1 1 1 13  -18 9  o 538.990 32.236  362.418   41.755  362.418   41.755  0.0000    0.0000  538.990 32.236  ?       ?       0.000000       32.23590 
1 1 1 13  -18 10 o 52.060  21.344  1.1472    4.2824  0.8021    6.6664  1.3896    5.5879  62.327  26.180  59.054  24.314  3.272823       35.72904 
1 1 1 13  -18 11 o 300.305 14.598  109.814   10.552  119.606   16.915  103.575   13.502  311.596 22.639  290.665 19.350  20.93054       29.78213 
1 1 1 13  -18 12 o 136.356 26.168  23.648    8.3011  0.0000    0.0000  23.648    8.3011  ?       ?       136.356 26.168  0.000000       26.16771 
1 1 1 13  -18 13 o 409.182 20.341  205.300   20.031  172.030   31.267  228.460   26.087  368.526 35.585  429.930 25.244  -61.40405      43.62956 
1 1 1 13  -18 14 o 177.532 15.045  38.606    6.3875  34.635    9.8542  41.484    8.3883  165.793 25.429  183.261 19.246  -17.46785      31.89162 
1 1 1 13  -18 15 o 123.286 20.084  19.072    5.7721  22.322    9.4921  17.165    7.2710  131.290 30.527  115.562 26.611  15.72886       40.49741 
1 1 1 13  -18 16 o 205.276 28.999  53.438    13.972  53.438    13.972  0.0000    0.0000  205.276 28.999  ?       ?       0.000000       28.99927 
1 1 1 13  -18 17 o 276.839 15.862  93.777    10.557  87.898    14.995  99.556    14.867  265.810 23.611  283.581 21.884  -17.77112      32.19326 
1 1 1 13  -18 18 o 521.195 22.207  335.724   27.878  315.218   49.165  345.441   33.845  490.684 41.903  525.964 26.742  -35.27957      49.70934 
1 1 1 13  -18 19 o 281.705 29.891  100.860   20.019  0.0000    0.0000  100.860   20.019  ?       ?       281.705 29.891  0.000000       29.89095 
1 1 1 13  -18 20 o 72.130  27.429  4.8031    6.6008  9.8757    9.4644  -0.0013   9.2108  93.314  33.290  70.102  30.151  23.21140       44.91486 
1 1 1 13  -18 21 o 505.111 22.379  317.141   27.223  320.216   38.273  313.992   38.729  500.249 31.856  494.681 32.611  5.568817       45.58809 
1 1 1 13  -18 22 o 223.384 24.240  63.034    12.863  63.034    12.863  0.0000    0.0000  223.384 24.240  ?       ?       0.000000       24.24006 
1 1 1 13  -18 23 o 323.604 19.740  130.147   15.349  120.180   23.554  137.503   20.235  303.508 32.659  329.466 25.641  -25.95792      41.52166 
1 1 1 13  -18 24 o 281.038 19.473  98.449    13.131  108.842   16.853  82.392    20.947  293.214 24.018  247.744 36.082  45.46959       43.34438 
1 1 1 13  -18 25 o 86.014  35.393  4.9759    11.830  0.0000    0.0000  4.9759    11.830  ?       ?       86.014  35.393  0.000000       35.39259 
1 1 1 13  -18 26 f 126.912 28.347  21.568    8.4658  26.895    12.211  16.637    11.747  138.700 36.117  111.325 37.208  27.37505       51.85420 
1 1 1 13  -18 27 o 161.789 21.856  33.582    8.3188  27.432    10.044  47.018    14.845  142.298 30.173  184.706 34.561  -42.40771      45.87894 
1 1 1 13  -18 28 o 232.997 30.999  73.183    17.005  73.183    17.005  0.0000    0.0000  232.997 30.999  ?       ?       0.000000       30.99892 
1 1 1 13  -18 29 o 115.740 27.984  18.274    7.7324  16.668    9.2869  21.904    13.961  109.344 32.675  122.521 40.552  -13.17666      52.07777 
1 1 1 13  -17 0  o 115.261 20.400  16.709    5.4690  16.519    7.4436  16.932    8.0620  113.447 27.473  114.751 29.072  -1.304474      39.99899 
1 1 1 13  -17 1  o 263.726 15.888  84.879    10.069  87.197    14.333  82.619    14.149  265.880 22.541  258.669 22.893  7.210938       32.12762 
1 1 1 13  -17 2  f 433.476 30.228  233.657   31.436  233.657   31.436  0.0000    0.0000  433.476 30.228  ?       ?       0.000000       30.22784 
1 1 1 13  -17 3  o 478.510 17.728  279.109   20.445  282.951   28.752  275.180   29.078  479.539 24.921  472.652 25.578  6.887299       35.71090 
1 1 1 13  -17 4  o 472.425 19.385  272.499   22.063  219.647   28.685  349.055   34.523  421.266 28.370  532.065 26.964  -110.7982      39.13959 
1 1 1 13  -17 5  o 300.245 23.588  111.012   16.961  0.0000    0.0000  111.012   16.961  ?       ?       300.245 23.588  0.000000       23.58807 
1 1 1 13  -17 6  o 654.855 27.080  528.021   42.721  553.077   75.184  516.074   51.916  656.944 47.730  644.053 33.504  12.89178       58.31501 
1 1 1 13  -17 7  o 373.242 16.635  169.649   14.952  162.784   21.080  176.601   21.211  363.832 24.135  379.258 23.278  -15.42654      33.53121 
1 1 1 13  -17 8  o 566.301 29.315  396.387   39.943  407.106   45.964  363.328   80.722  571.933 33.434  518.453 65.984  53.48004       73.97171 
1 1 1 13  -17 9  o 225.942 16.235  62.344    8.7967  69.217    9.8124  34.208    19.854  237.969 17.195  161.975 47.619  75.99423       50.62843 
1 1 1 13  -17 10 o 238.611 13.779  69.289    7.9040  78.365    10.602  57.934    11.859  253.218 17.450  216.433 23.049  36.78511       28.90970 
1 1 1 13  -17 11 o 548.918 42.171  382.665   55.458  387.524   78.360  377.790   78.498  538.027 61.426  530.261 62.518  7.765930       87.64545 
1 1 1 13  -17 12 o 441.202 35.478  244.425   37.471  0.0000    0.0000  244.425   37.471  ?       ?       441.202 35.478  0.000000       35.47774 
1 1 1 13  -17 13 o 640.157 28.961  507.415   44.642  513.588   57.278  497.862   71.254  638.817 37.301  620.808 47.912  18.00940       60.72000 
1 1 1 13  -17 14 o 230.271 17.467  64.950    9.6382  78.417    15.893  57.116    12.122  250.914 26.643  214.468 23.812  36.44600       35.73286 
1 1 1 13  -17 15 f 343.667 31.166  148.038   25.577  148.038   25.577  0.0000    0.0000  343.667 31.166  ?       ?       0.000000       31.16593 
1 1 1 13  -17 16 o 372.761 19.488  170.339   17.477  178.129   22.595  158.737   27.575  379.437 24.802  354.974 32.538  24.46252       40.91323 
1 1 1 13  -17 17 o 283.442 18.472  98.595    12.572  107.985   19.504  91.922    16.443  293.736 27.836  271.661 25.365  22.07458       37.65902 
1 1 1 13  -17 18 o 240.554 28.752  73.081    16.368  0.0000    0.0000  73.081    16.368  ?       ?       240.554 28.752  0.000000       28.75191 
1 1 1 13  -17 19 o 224.791 17.542  62.183    9.4446  62.061    13.547  62.298    13.174  222.177 25.731  222.879 24.909  -0.7027130     35.81269 
1 1 1 13  -17 20 o 441.034 20.851  240.196   22.138  266.799   31.824  215.251   30.816  460.273 28.783  411.728 31.235  48.54474       42.47451 
1 1 1 13  -17 21 o 415.848 28.083  218.138   28.029  218.138   28.029  0.0000    0.0000  415.848 28.083  ?       ?       0.000000       28.08328 
1 1 1 13  -17 22 o 95.382  30.157  11.498    7.7748  -1.3016   10.560  26.646    11.488  72.423  31.705  141.369 34.065  -68.94639      46.53620 
1 1 1 13  -17 23 o 247.583 16.624  75.590    9.8790  81.122    11.871  63.130    17.815  255.571 19.385  218.395 34.968  37.17528       39.98153 
1 1 1 13  -17 24 o 129.821 35.608  22.872    11.494  0.0000    0.0000  22.872    11.494  ?       ?       129.821 35.608  0.000000       35.60833 
1 1 1 13  -17 25 o 128.391 25.502  21.536    7.6259  17.970    10.855  25.012    10.716  115.536 35.496  135.843 33.005  -20.30730      48.46930 
1 1 1 13  -17 26 o 200.109 21.325  50.734    10.144  49.354    15.091  51.872    13.700  190.779 34.012  198.284 29.518  -7.505493      45.03475 
1 1 1 13  -17 27 o 126.344 29.030  21.530    8.6688  20.994    9.9986  23.152    17.396  123.400 32.945  128.056 45.188  -4.655853      55.92240 
1 1 1 13  -17 28 o 144.773 31.367  28.719    10.646  35.711    12.467  9.8961    20.457  160.801 33.215  108.221 45.681  52.57973       56.48008 
1 1 1 13  -17 29 o 58.902  25.475  0.1059    6.6471  1.3247    8.1175  -2.3745   11.581  66.897  28.528  71.810  32.214  -4.913620      43.03027 
1 1 1 13  -17 30 o 364.997 31.002  180.493   27.061  0.0000    0.0000  180.493   27.061  ?       ?       364.997 31.002  0.000000       31.00231 
1 1 1 13  -16 0  f 347.601 21.148  148.101   17.663  149.001   25.209  147.234   24.756  345.862 30.503  343.922 30.119  1.939941       42.86731 
1 1 1 13  -16 1  o 386.641 32.519  186.415   30.074  186.415   30.074  0.0000    0.0000  386.641 32.519  ?       ?       0.000000       32.51915 
1 1 1 13  -16 2  o 101.727 23.093  13.144    5.5414  8.4303    7.8321  17.868    7.8412  87.113  30.352  118.261 27.915  -31.14757      41.23718 
1 1 1 13  -16 3  o 147.313 18.314  26.792    6.3730  23.128    7.7847  34.237    11.097  135.450 24.716  164.553 28.993  -29.10298      38.09825 
1 1 1 13  -16 4  f 320.019 30.136  127.133   23.009  0.0000    0.0000  127.133   23.009  ?       ?       320.019 30.136  0.000000       30.13555 
1 1 1 13  -16 5  o 535.156 22.102  349.906   28.494  328.639   40.075  371.648   40.521  515.063 32.392  548.537 30.721  -33.47345      44.64304 
1 1 1 13  -16 6  o 817.254 28.037  820.531   55.237  794.847   78.019  846.346   78.216  796.718 40.696  823.048 39.478  -26.33026      56.69851 
1 1 1 13  -16 7  o 342.786 16.689  143.000   13.769  139.928   19.555  146.021   19.391  337.576 24.154  345.055 23.417  -7.479065      33.64154 
1 1 1 13  -16 8  o 121.946 31.831  19.005    9.4698  19.005    9.4698  0.0000    0.0000  121.946 31.831  ?       ?       0.000000       31.83107 
1 1 1 13  -16 9  o 133.106 21.438  22.127    6.6551  29.080    9.9139  16.423    8.9789  151.620 28.119  113.722 31.582  37.89715       42.28561 
1 1 1 13  -16 10 o 799.004 32.344  789.567   62.262  827.643   88.121  751.612   87.982  808.862 45.307  768.862 47.632  40.00006       65.73846 
1 1 1 13  -16 11 o 272.001 18.356  90.393    11.983  0.0000    0.0000  90.393    11.983  ?       ?       272.001 18.356  0.000000       18.35582 
1 1 1 13  -16 12 f 306.867 15.711  114.634   11.601  109.754   16.503  119.401   16.310  298.791 23.056  312.010 21.790  -13.21887      31.72323 
1 1 1 13  -16 13 o 406.995 17.061  201.760   16.727  198.714   21.986  205.944   25.774  402.517 22.717  408.725 26.258  -6.208557      34.72136 
1 1 1 13  -16 14 o 194.160 24.153  46.887    11.077  46.887    11.077  0.0000    0.0000  194.160 24.153  ?       ?       0.000000       24.15274 
1 1 1 13  -16 15 o 252.383 14.510  77.599    8.8041  74.653    11.941  81.110    13.033  246.455 20.247  256.741 21.215  -10.28586      29.32599 
1 1 1 13  -16 16 f 467.373 18.612  266.864   20.959  277.284   32.433  259.392   27.463  472.658 28.556  458.619 24.897  14.03900       37.88556 
1 1 1 13  -16 17 o 181.570 24.190  41.230    10.340  0.0000    0.0000  41.230    10.340  ?       ?       181.570 24.190  0.000000       24.18972 
1 1 1 13  -16 18 o 431.397 19.190  228.062   19.937  213.814   35.324  234.722   24.151  410.009 36.052  436.246 23.012  -26.23618      42.77061 
1 1 1 13  -16 19 o 390.128 20.377  187.254   19.126  204.594   30.911  176.497   24.346  402.375 32.085  376.057 26.995  26.31775       41.93107 
1 1 1 13  -16 20 o 410.896 27.991  211.752   27.601  206.157   33.756  223.040   47.946  401.085 35.217  405.922 49.979  -4.837097      61.14091 
1 1 1 13  -16 21 o 399.127 27.776  200.387   26.597  199.713   32.301  201.807   46.874  394.366 34.266  382.164 52.164  12.20273       62.41212 
1 1 1 13  -16 22 o 344.872 18.465  146.571   15.318  160.969   21.558  131.889   21.769  358.432 25.071  322.694 28.227  35.73877       37.75278 
1 1 1 13  -16 23 o 130.657 25.730  22.075    7.8272  10.252    11.126  33.661    11.014  96.963  35.871  160.767 29.462  -63.80383      46.41883 
1 1 1 13  -16 24 o 327.403 21.598  133.868   16.977  28.634    31.599  176.568   20.128  150.409 59.234  375.795 22.286  -225.3861      63.28797 
1 1 1 13  -16 25 o 226.625 18.734  63.980    10.159  50.841    12.025  96.728    18.985  199.129 25.605  273.432 29.211  -74.30252      38.84447 
1 1 1 13  -16 26 o 271.233 20.457  92.326    13.297  88.014    19.791  95.875    17.953  257.522 32.559  272.216 27.703  -14.69452      42.74969 
1 1 1 13  -16 27 o 83.879  32.010  7.3228    9.0096  7.3228    9.0096  0.0000    0.0000  83.879  32.010  ?       ?       0.000000       32.00987 
1 1 1 13  -16 28 o 267.296 19.266  89.881    12.349  78.280    15.151  112.846   21.317  245.354 25.972  290.974 30.812  -45.61955      40.29806 
1 1 1 13  -16 29 o 99.296  31.831  13.317    8.6375  11.748    13.643  14.367    11.159  100.603 39.126  103.715 36.223  -3.111473      53.31894 
1 1 1 13  -16 30 o 127.594 29.830  22.500    9.0236  19.309    12.280  26.246    13.304  115.929 38.016  133.199 38.931  -17.26997      54.41390 
1 1 1 13  -15 0  o 321.564 23.391  126.976   18.035  126.976   18.035  0.0000    0.0000  321.564 23.391  ?       ?       0.000000       23.39111 
1 1 1 13  -15 1  o 466.275 19.992  265.101   22.452  284.239   32.109  246.790   31.408  480.635 27.790  447.284 29.246  33.35156       40.34344 
1 1 1 13  -15 2  o 457.432 16.931  254.358   18.666  210.130   26.171  300.152   26.630  413.587 26.347  495.726 22.308  -82.13919      34.52282 
1 1 1 13  -15 3  o 141.610 38.155  25.720    13.336  0.0000    0.0000  25.720    13.336  ?       ?       141.610 38.155  0.000000       38.15518 
1 1 1 13  -15 4  o 285.599 15.249  99.160    10.476  95.098    18.499  101.078   12.711  277.334 28.012  287.900 18.384  -10.56583      33.50585 
1 1 1 13  -15 5  o 48.729  21.490  -1.4602   4.9346  -2.6254   7.0122  -0.3170   6.9454  56.937  25.337  61.273  26.265  -4.336231      36.49390 
1 1 1 13  -15 6  o 775.464 33.169  741.436   61.954  812.576   79.599  632.110   98.676  807.488 40.965  700.220 58.917  107.2679       71.75906 
1 1 1 13  -15 7  o 634.698 37.024  499.739   56.486  499.739   56.486  0.0000    0.0000  634.698 37.024  ?       ?       0.000000       37.02372 
1 1 1 13  -15 8  o 514.752 22.754  323.446   28.207  351.901   45.160  305.244   36.119  532.883 35.302  497.917 30.189  34.96600       46.44985 
1 1 1 13  -15 9  o 162.672 17.707  32.499    6.8418  29.509    10.789  34.511    8.8487  152.482 30.374  166.843 22.544  -14.36012      37.82651 
1 1 1 13  -15 10 o 480.084 29.226  283.702   33.714  0.0000    0.0000  283.702   33.714  ?       ?       480.084 29.226  0.000000       29.22637 
1 1 1 13  -15 11 o 697.586 28.414  597.700   47.753  573.804   67.523  621.610   67.543  676.909 41.518  705.648 39.808  -28.73907      57.51889 
1 1 1 13  -15 12 o 201.005 16.430  49.365    7.9034  50.079    10.155  48.268    12.586  201.673 21.173  196.686 27.236  4.986435       34.49737 
1 1 1 13  -15 13 o 258.347 17.842  81.508    11.060  81.508    11.060  0.0000    0.0000  258.347 17.842  ?       ?       0.000000       17.84152 
1 1 1 13  -15 14 o 394.167 19.582  189.697   18.576  193.874   23.740  183.100   29.833  397.124 24.887  383.433 32.534  13.69077       40.96150 
1 1 1 13  -15 15 o 235.209 15.706  67.494    8.8678  67.192    11.220  67.997    14.475  233.903 20.063  233.955 26.069  -0.5213928E-01 32.89532 
1 1 1 13  -15 16 o 395.592 32.853  195.744   31.093  0.0000    0.0000  195.744   31.093  ?       ?       395.592 32.853  0.000000       32.85298 
1 1 1 13  -15 17 o 246.082 16.602  74.028    9.8058  65.559    12.379  88.291    16.066  230.249 22.558  266.795 25.243  -36.54564      33.85398 
1 1 1 13  -15 18 o 384.236 19.433  180.863   17.968  196.131   22.969  156.784   28.845  398.669 23.976  352.171 34.363  46.49872       41.90026 
1 1 1 13  -15 19 o 517.433 22.708  329.833   28.298  348.239   39.961  311.318   40.079  526.826 31.563  496.757 33.617  30.06970       46.11208 
1 1 1 13  -15 20 o 364.786 21.743  164.268   19.062  164.268   19.062  0.0000    0.0000  364.786 21.743  ?       ?       0.000000       21.74277 
1 1 1 13  -15 21 o 621.001 26.670  481.452   39.891  520.658   70.275  462.814   48.454  624.785 46.933  603.208 33.403  21.57764       57.60598 
1 1 1 13  -15 22 o 205.712 17.026  52.169    8.3798  52.558    11.513  51.731    12.220  204.506 23.761  202.242 25.601  2.264145       34.92805 
1 1 1 13  -15 23 o 270.262 30.534  93.720    19.574  0.0000    0.0000  93.720    19.574  ?       ?       270.262 30.534  0.000000       30.53418 
1 1 1 13  -15 24 o 287.588 19.806  102.715   13.668  63.477    18.222  153.183   20.666  218.626 35.758  348.907 24.693  -130.2809      43.45568 
1 1 1 13  -15 25 o 161.064 22.270  32.935    8.4283  23.011    10.864  47.937    13.357  130.488 34.110  191.582 29.851  -61.09317      45.32765 
1 1 1 13  -15 26 o 216.962 31.909  62.330    16.215  62.330    16.215  0.0000    0.0000  216.962 31.909  ?       ?       0.000000       31.90917 
1 1 1 13  -15 27 o 372.603 22.546  175.731   20.186  189.887   32.935  167.213   25.547  373.270 37.035  357.266 29.893  16.00412       47.59356 
1 1 1 13  -15 28 o 111.999 27.558  16.868    7.3997  21.779    9.0609  7.0347    12.822  126.499 30.106  91.117  37.093  35.38185       47.77302 
1 1 1 13  -15 29 o 91.195  35.816  8.6591    11.524  0.0000    0.0000  8.6591    11.524  ?       ?       91.195  35.816  0.000000       35.81553 
1 1 1 13  -15 30 o 191.038 21.166  46.909    9.5984  36.871    12.131  63.710    15.695  162.958 31.978  216.104 30.967  -53.14566      44.51454 
1 1 1 13  -15 31 o 117.692 23.477  18.400    6.4367  20.181    7.5629  13.720    12.260  122.063 26.431  102.126 37.678  19.93774       46.02375 
1 1 1 13  -14 0  o 229.713 16.440  64.338    9.0569  68.750    14.671  61.621    11.513  235.761 26.218  223.969 21.557  11.79166       33.94262 
1 1 1 13  -14 1  o 239.456 14.105  69.695    8.1179  48.793    13.858  80.614    10.016  197.365 30.029  257.329 16.205  -59.96445      34.12301 
1 1 1 13  -14 2  o 371.671 18.595  168.132   16.632  164.907   38.992  168.850   18.389  360.730 45.803  372.128 20.548  -11.39804      50.20140 
1 1 1 13  -14 3  f 368.317 24.881  166.138   21.994  169.521   37.960  164.428   26.985  366.723 43.736  364.992 30.915  1.731140       53.55938 
1 1 1 13  -14 4  o 742.222 33.026  677.855   59.032  693.941   94.355  667.508   75.671  740.011 53.168  731.718 43.025  8.292297       68.39615 
1 1 1 13  -14 5  o 339.060 13.854  139.424   11.317  142.786   16.023  136.077   15.987  342.361 19.465  334.124 19.909  8.236450       27.84341 
1 1 1 13  -14 6  o 215.158 20.783  56.773    10.662  56.773    10.662  0.0000    0.0000  215.158 20.783  ?       ?       0.000000       20.78334 
1 1 1 13  -14 7  o 443.384 24.222  240.196   25.830  270.957   36.720  210.068   36.340  468.772 32.650  411.190 37.002  57.58206       49.34757 
1 1 1 13  -14 8  o 435.915 18.392  231.021   19.312  222.011   27.316  240.026   27.308  425.629 26.718  442.877 25.650  -17.24881      37.03745 
1 1 1 13  -14 9  o 724.558 35.521  648.169   61.946  0.0000    0.0000  648.169   61.946  ?       ?       724.558 35.521  0.000000       35.52121 
1 1 1 13  -14 10 o 479.966 22.954  281.154   26.521  262.750   33.842  310.444   42.693  462.005 30.512  500.680 35.551  -38.67575      46.84938 
1 1 1 13  -14 11 f 419.045 18.449  213.627   18.618  220.733   26.402  206.598   26.259  424.395 25.892  410.346 26.651  14.04883       37.15679 
1 1 1 13  -14 12 o 191.494 21.321  45.168    9.6900  45.084    11.772  45.344    17.065  190.330 26.323  187.984 38.884  2.346130       46.95644 
1 1 1 13  -14 13 o 179.104 18.161  39.362    7.7445  41.404    11.031  37.376    10.875  182.302 25.783  172.784 26.950  9.517441       37.29678 
1 1 1 13  -14 14 o 245.610 18.275  73.723    10.758  78.536    15.177  68.862    15.253  252.181 25.268  235.510 27.334  16.67191       37.22370 
1 1 1 13  -14 15 o 220.898 14.454  59.432    7.6657  53.733    13.128  62.380    9.4426  207.658 26.812  225.884 17.450  -18.22598      31.99057 
1 1 1 13  -14 16 o 160.027 22.857  31.921    8.5801  0.0000    0.0000  31.921    8.5801  ?       ?       160.027 22.857  0.000000       22.85727 
1 1 1 13  -14 17 o 635.592 25.928  497.452   39.702  490.115   69.994  500.932   48.208  616.948 47.355  634.825 31.553  -17.87720      56.90419 
1 1 1 13  -14 18 o 376.985 22.034  174.635   19.966  173.222   27.913  176.116   28.572  372.124 31.361  375.031 31.858  -2.907684      44.70429 
1 1 1 13  -14 19 o 219.507 26.193  60.275    13.607  60.275    13.607  0.0000    0.0000  219.507 26.193  ?       ?       0.000000       26.19342 
1 1 1 13  -14 20 o 254.901 16.423  79.544    10.053  75.603    15.567  82.363    13.166  245.678 26.672  258.185 21.313  -12.50685      34.14154 
1 1 1 13  -14 21 o 70.080  24.191  5.5558    4.9701  -0.8640   6.0086  19.465    8.8442  55.287  24.064  122.295 30.149  -67.00710      38.57545 
1 1 1 13  -14 22 o 240.898 28.494  73.672    16.251  0.0000    0.0000  73.672    16.251  ?       ?       240.898 28.494  0.000000       28.49363 
1 1 1 13  -14 23 o 180.112 17.625  40.168    7.5658  37.626    10.828  42.592    10.575  171.393 27.067  183.469 24.486  -12.07559      36.49927 
1 1 1 13  -14 24 o 136.480 23.083  23.770    7.3349  11.797    9.5802  40.729    11.402  98.349  33.599  177.972 27.417  -79.62257      43.36539 
1 1 1 13  -14 25 o 219.062 21.096  60.150    11.019  60.150    11.019  0.0000    0.0000  219.062 21.096  ?       ?       0.000000       21.09577 
1 1 1 13  -14 26 o 70.354  26.065  5.1233    5.8783  -1.5046   6.4904  35.372    13.866  55.637  24.587  160.541 36.591  -104.9045      44.08428 
1 1 1 13  -14 27 o 165.236 20.203  34.563    7.8918  28.209    11.429  40.354    10.910  143.534 33.582  175.993 26.499  -32.45935      42.77819 
1 1 1 13  -14 28 o 319.472 34.788  138.720   26.398  0.0000    0.0000  138.720   26.398  ?       ?       319.472 34.788  0.000000       34.78758 
1 1 1 13  -14 29 o 117.449 25.110  18.346    6.9043  13.826    8.2267  29.113    12.698  101.040 30.875  142.790 36.652  -41.75030      47.92352 
1 1 1 13  -14 30 o 93.469  27.548  11.799    6.6376  3.9391    8.1548  27.228    11.426  72.543  29.563  138.203 34.384  -65.65946      45.34580 
1 1 1 13  -14 31 o 92.179  30.059  11.410    7.6821  11.410    7.6821  0.0000    0.0000  92.179  30.059  ?       ?       0.000000       30.05865 
1 1 1 13  -13 0  f 250.076 14.831  76.020    8.9138  72.819    12.272  79.595    12.969  243.859 21.051  254.996 21.259  -11.13657      29.91806 
1 1 1 13  -13 1  o 480.564 25.387  282.303   29.349  227.317   41.337  338.196   41.677  426.785 40.608  523.905 33.120  -97.12036      52.40172 
1 1 1 13  -13 2  o 183.496 21.948  41.508    9.5303  0.0000    0.0000  41.508    9.5303  ?       ?       183.496 21.948  0.000000       21.94760 
1 1 1 13  -13 3  o 321.397 15.745  125.439   12.180  125.522   14.747  125.263   21.602  321.050 19.112  319.052 28.340  1.997589       34.18240 
1 1 1 13  -13 4  o 807.374 31.775  799.501   61.816  766.285   108.615 815.415   75.179  776.009 58.404  812.426 38.438  -36.41730      69.91769 
1 1 1 13  -13 5  o 354.513 23.300  153.532   19.831  153.532   19.831  0.0000    0.0000  354.513 23.300  ?       ?       0.000000       23.29953 
1 1 1 13  -13 6  o 375.141 16.222  170.834   14.658  192.375   17.873  126.593   25.614  397.786 18.663  319.570 33.707  78.21664       38.52873 
1 1 1 13  -13 7  o 498.083 23.082  302.399   27.681  296.211   44.396  306.334   35.405  488.958 37.905  499.807 29.473  -10.84845      48.01455 
1 1 1 13  -13 8  o 686.902 39.577  584.350   65.354  0.0000    0.0000  584.350   65.354  ?       ?       686.902 39.577  0.000000       39.57660 
1 1 1 13  -13 9  o 547.092 19.326  363.756   25.485  340.590   35.960  387.134   36.124  527.300 28.352  562.731 26.666  -35.43079      38.92150 
1 1 1 13  -13 10 o 479.338 22.296  280.052   25.731  275.375   32.858  287.466   41.375  473.772 28.864  482.045 35.808  -8.273041      45.99308 
1 1 1 13  -13 11 o 121.188 20.282  18.318    5.7246  14.532    7.2561  24.559    9.3164  107.090 27.819  139.252 28.668  -32.16152      39.94638 
1 1 1 13  -13 12 o 619.930 45.876  482.400   68.174  482.400   68.174  0.0000    0.0000  619.930 45.876  ?       ?       0.000000       45.87594 
1 1 1 13  -13 13 f 115.748 18.373  16.662    4.9628  25.676    8.5463  12.076    6.0960  142.910 25.716  97.685  25.559  45.22517       36.25680 
1 1 1 13  -13 14 o 326.714 17.599  129.970   13.830  131.289   22.112  129.122   17.725  326.158 28.364  324.707 22.755  1.450317       36.36338 
1 1 1 13  -13 15 o 410.816 21.999  206.322   21.739  0.0000    0.0000  206.322   21.739  ?       ?       410.816 21.999  0.000000       21.99922 
1 1 1 13  -13 16 o 292.234 16.551  104.055   11.629  105.561   18.599  103.088   14.901  292.219 26.657  289.959 21.438  2.260101       34.20819 
1 1 1 13  -13 17 o 535.939 25.240  353.051   32.566  359.838   52.149  348.712   41.696  533.499 40.798  529.390 32.785  4.108643       52.33884 
1 1 1 13  -13 18 o 239.644 25.871  71.401    14.731  71.401    14.731  0.0000    0.0000  239.644 25.871  ?       ?       0.000000       25.87113 
1 1 1 13  -13 19 o 96.700  22.635  11.919    5.1904  18.845    7.7450  6.2723    6.9930  121.261 27.135  78.250  28.523  43.01051       39.36833 
1 1 1 13  -13 20 o 259.803 14.747  82.359    9.2114  74.982    12.528  91.040    13.590  246.407 21.268  271.787 20.872  -25.38023      29.79857 
1 1 1 13  -13 21 o 111.687 39.506  14.470    13.303  0.0000    0.0000  14.470    13.303  ?       ?       111.687 39.506  0.000000       39.50632 
1 1 1 13  -13 22 o 197.520 18.399  48.217    8.6729  52.782    11.689  42.626    12.937  205.116 24.061  181.910 30.538  23.20518       38.87785 
1 1 1 13  -13 23 o 89.666  21.804  10.329    4.6739  8.7400    5.6717  13.692    8.2507  83.487  25.660  103.119 30.795  -19.63136      40.08410 
1 1 1 13  -13 24 o 97.997  29.069  12.383    7.3714  12.383    7.3714  0.0000    0.0000  97.997  29.069  ?       ?       0.000000       29.06893 
1 1 1 13  -13 25 o 299.779 15.260  110.388   11.008  84.605    14.968  140.757   16.245  258.865 24.232  336.554 20.085  -77.68936      31.47362 
1 1 1 13  -13 26 o 131.958 22.729  22.362    6.9799  13.297    8.7604  38.118    11.550  101.164 32.015  170.523 29.099  -69.35847      43.26344 
1 1 1 13  -13 27 o 198.412 25.912  50.883    12.116  0.0000    0.0000  50.883    12.116  ?       ?       198.412 25.912  0.000000       25.91247 
1 1 1 13  -13 28 o 131.720 21.341  22.335    6.5545  17.584    8.6778  28.647    10.002  113.607 30.850  145.999 29.393  -32.39239      42.61081 
1 1 1 13  -13 29 o 169.234 20.607  36.573    8.2462  32.112    10.362  44.278    13.618  154.531 28.834  179.760 32.579  -25.22964      43.50660 
1 1 1 13  -13 30 o 72.202  28.731  4.5431    7.5058  4.5431    7.5058  0.0000    0.0000  72.202  28.731  ?       ?       0.000000       28.73104 
1 1 1 13  -13 31 o 90.579  24.784  11.041    5.5760  7.7593    6.4149  21.183    11.278  78.873  27.470  120.806 35.986  -41.93283      45.27198 
1 1 1 13  -12 0  o 319.719 18.180  124.375   13.975  98.476    17.671  167.612   22.832  283.057 26.155  369.999 25.721  -86.94199      36.68293 
1 1 1 13  -12 1  o 443.855 34.646  243.196   36.832  0.0000    0.0000  243.196   36.832  ?       ?       443.855 34.646  0.000000       34.64616 
1 1 1 13  -12 2  o 623.175 23.382  472.935   35.115  502.829   54.047  451.099   46.193  639.109 35.164  606.372 31.664  32.73608       47.31897 
1 1 1 13  -12 3  o 951.435 37.390  1114.90   85.718  1195.76   121.326 1034.31   121.122 976.686 51.638  905.456 55.678  71.23004       75.93715 
1 1 1 13  -12 4  o 672.267 49.181  565.820   79.269  565.820   79.269  0.0000    0.0000  672.267 49.181  ?       ?       0.000000       49.18081 
1 1 1 13  -12 5  o 402.272 19.190  196.734   18.584  252.988   26.857  145.061   25.740  455.341 24.522  343.036 31.430  112.3050       39.86433 
1 1 1 13  -12 6  o 444.115 18.099  239.519   19.365  248.320   27.413  230.752   27.359  450.953 25.280  434.469 26.205  16.48361       36.41184 
1 1 1 13  -12 7  o 544.377 40.461  367.445   52.796  0.0000    0.0000  367.445   52.796  ?       ?       544.377 40.461  0.000000       40.46117 
1 1 1 13  -12 8  o 698.315 30.243  597.036   50.866  571.487   116.085 603.107   56.588  660.683 74.051  700.734 33.547  -40.05023      81.29546 
1 1 1 13  -12 9  o 1177.62 45.956  1725.46   130.405 1783.35   184.471 1667.63   184.369 1179.88 65.012  1138.43 67.383  41.44702       93.63223 
1 1 1 13  -12 10 o 575.799 23.521  404.029   32.628  392.917   46.094  415.189   46.192  564.928 33.953  581.061 33.064  -16.13257      47.39259 
1 1 1 13  -12 11 o 932.722 52.983  1096.74   118.818 1096.74   118.818 0.0000    0.0000  932.722 52.983  ?       ?       0.000000       52.98329 
1 1 1 13  -12 12 o 504.522 26.704  311.480   32.410  300.189   45.740  322.866   45.932  491.563 38.858  510.367 37.540  -18.80399      54.02973 
1 1 1 13  -12 13 o 589.576 24.357  424.345   34.594  448.203   61.395  413.246   41.874  599.123 42.726  580.124 30.000  18.99854       52.20679 
1 1 1 13  -12 14 o 254.138 20.407  79.020    12.415  0.0000    0.0000  79.020    12.415  ?       ?       254.138 20.407  0.000000       20.40687 
1 1 1 13  -12 15 o 523.146 21.226  333.699   26.753  351.368   37.841  316.042   37.828  534.407 29.443  506.190 31.104  28.21692       42.82965 
1 1 1 13  -12 16 f 266.735 14.793  86.536    9.4890  90.811    13.346  82.166    13.494  272.349 20.447  258.730 21.806  13.61911       29.89279 
1 1 1 13  -12 17 o 365.073 22.741  163.430   19.944  163.430   19.944  0.0000    0.0000  365.073 22.741  ?       ?       0.000000       22.74079 
1 1 1 13  -12 18 o 246.269 14.606  73.876    8.6452  66.595    10.190  92.570    16.330  233.165 18.248  273.598 24.998  -40.43246      30.95015 
1 1 1 13  -12 19 o 138.949 17.808  23.897    5.8365  17.624    7.1600  36.321    10.076  117.450 25.944  170.111 25.304  -52.66186      36.24102 
1 1 1 13  -12 20 o 397.921 33.100  199.298   31.511  0.0000    0.0000  199.298   31.511  ?       ?       397.921 33.100  0.000000       33.09998 
1 1 1 13  -12 21 o 298.491 16.902  109.050   12.130  93.780    18.933  119.681   15.798  272.960 29.183  311.572 21.127  -38.61212      36.02779 
1 1 1 13  -12 22 o 147.724 16.788  26.996    5.8812  25.577    8.8153  28.134    7.8952  141.207 26.839  149.448 22.586  -8.241257      35.07817 
1 1 1 13  -12 23 o 129.102 21.941  21.133    6.5941  21.867    7.7754  19.254    12.445  130.384 25.615  121.645 38.112  8.739090       45.92023 
1 1 1 13  -12 24 o 247.860 28.602  78.420    16.802  78.420    16.802  0.0000    0.0000  247.860 28.602  ?       ?       0.000000       28.60227 
1 1 1 13  -12 25 o 177.342 16.728  38.958    7.0776  26.245    8.1343  78.576    14.360  142.996 24.439  249.550 24.135  -106.5544      34.34824 
1 1 1 13  -12 26 o 294.323 30.797  112.633   21.560  0.0000    0.0000  112.633   21.560  ?       ?       294.323 30.797  0.000000       30.79689 
1 1 1 13  -12 27 o 144.992 18.891  26.519    6.4557  22.557    7.8126  35.047    11.462  131.253 25.575  162.217 30.384  -30.96448      39.71501 
1 1 1 13  -12 28 o 337.603 20.548  143.542   16.668  139.268   26.635  146.294   21.370  320.340 35.010  336.253 26.540  -15.91296      43.93216 
1 1 1 13  -12 29 o 93.533  27.470  11.676    6.6100  1.2428    7.5555  45.711    13.647  65.049  27.623  183.109 32.036  -118.0597      42.30115 
1 1 1 13  -12 30 o 89.941  26.678  10.828    6.2090  10.346    6.7065  13.715    16.428  88.379  28.017  107.194 42.554  -18.81472      50.94857 
1 1 1 13  -12 31 o 67.884  24.758  5.2157    5.2697  3.2195    6.3542  9.6133    9.4310  65.004  26.239  88.829  32.995  -23.82575      42.15696 
1 1 1 13  -11 0  o 998.026 56.422  1256.79   135.393 0.0000    0.0000  1256.79   135.393 ?       ?       998.026 56.422  0.000000       56.42188 
1 1 1 13  -11 1  o 744.633 27.272  676.683   48.944  686.440   64.560  663.494   75.055  747.031 35.902  731.600 42.679  15.43091       55.77142 
1 1 1 13  -11 2  o 594.362 22.869  429.912   32.754  419.973   46.298  439.870   46.343  584.908 32.920  598.866 32.171  -13.95825      46.02923 
1 1 1 13  -11 3  o 1092.48 62.528  1515.99   164.230 1515.99   164.230 0.0000    0.0000  1092.48 62.528  ?       ?       0.000000       62.52818 
1 1 1 13  -11 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 10 o 533.617 38.267  352.207   48.971  352.207   48.971  0.0000    0.0000  533.617 38.267  ?       ?       0.000000       38.26704 
1 1 1 13  -11 11 o 475.017 22.092  274.816   25.265  277.799   32.228  270.058   40.697  476.285 28.153  467.357 36.355  8.927826       45.98143 
1 1 1 13  -11 12 o 386.625 18.855  181.800   17.546  183.821   28.228  180.528   22.400  386.461 30.501  384.325 24.265  2.136047       38.97610 
1 1 1 13  -11 13 o 607.156 35.919  455.300   52.415  0.0000    0.0000  455.300   52.415  ?       ?       607.156 35.919  0.000000       35.91892 
1 1 1 13  -11 14 o 669.038 27.492  547.890   44.311  556.683   62.631  539.078   62.699  669.804 38.899  658.766 39.606  11.03705       55.51345 
1 1 1 13  -11 15 o 218.490 15.333  58.145    8.0367  62.792    12.775  55.101    10.339  225.738 23.798  211.907 20.464  13.83102       31.38676 
1 1 1 13  -11 16 o 771.263 38.442  740.294   71.353  713.305   81.985  824.583   144.887 752.652 45.329  779.180 78.072  -26.52832      90.27676 
1 1 1 13  -11 17 o 279.482 20.012  95.584    13.414  95.584    13.414  0.0000    0.0000  279.482 20.012  ?       ?       0.000000       20.01240 
1 1 1 13  -11 18 o 307.845 27.189  117.343   19.999  0.0000    0.0000  117.343   19.999  ?       ?       307.845 27.189  0.000000       27.18869 
1 1 1 13  -11 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -11 25 o 253.953 19.260  80.064    11.720  52.904    15.817  113.138   17.454  200.116 33.950  299.814 24.322  -99.69762      41.76332 
1 1 1 13  -11 26 o 187.782 29.284  46.010    12.843  0.0000    0.0000  46.010    12.843  ?       ?       187.782 29.284  0.000000       29.28428 
1 1 1 13  -11 27 o 143.728 20.584  26.258    6.9388  14.900    8.7444  45.570    11.402  105.744 31.731  187.794 25.833  -82.04919      40.91724 
1 1 1 13  -11 28 o 104.127 23.511  14.259    5.7699  6.6770    6.9768  30.667    10.263  77.520  28.453  151.423 29.132  -73.90357      40.72175 
1 1 1 13  -11 29 o 56.265  23.696  0.9880    5.4841  0.9880    5.4841  0.0000    0.0000  56.265  23.696  ?       ?       0.000000       23.69584 
1 1 1 13  -11 30 o 150.787 21.081  29.336    7.4649  21.816    9.2444  43.427    12.655  125.386 30.772  178.470 30.464  -53.08381      43.30090 
1 1 1 13  -11 31 o 129.720 35.838  24.529    11.595  0.0000    0.0000  24.529    11.595  ?       ?       129.720 35.838  0.000000       35.83776 
1 1 1 13  -10 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 3  o 1233.01 70.749  1949.57   209.720 1949.57   209.720 0.0000    0.0000  1233.01 70.749  ?       ?       0.000000       70.74879 
1 1 1 13  -10 4  o 729.234 30.456  650.045   53.501  853.007   76.133  452.040   75.198  832.743 37.969  600.227 52.419  232.5156       64.72512 
1 1 1 13  -10 5  o 281.365 16.370  96.187    11.072  99.113    14.135  91.541    17.809  285.087 20.678  272.837 27.408  12.24982       34.33379 
1 1 1 13  -10 6  o 819.142 58.923  847.245   115.748 0.0000    0.0000  847.245   115.748 ?       ?       819.142 58.923  0.000000       58.92311 
1 1 1 13  -10 7  o 613.740 26.969  459.549   39.864  446.470   63.898  467.883   51.007  599.519 44.464  617.275 34.363  -17.75604      56.19436 
1 1 1 13  -10 8  o 370.035 16.674  166.186   14.858  162.657   20.947  169.758   21.077  365.033 23.900  373.011 23.525  -7.978699      33.53595 
1 1 1 13  -10 9  o 356.189 23.382  154.853   19.995  154.853   19.995  0.0000    0.0000  356.189 23.382  ?       ?       0.000000       23.38153 
1 1 1 13  -10 10 o 516.377 23.661  324.878   29.419  341.874   47.387  314.220   37.526  526.115 37.555  506.175 30.855  19.93991       48.60428 
1 1 1 13  -10 11 o 276.401 13.166  92.644    8.7606  101.569   13.576  86.275    11.468  288.673 19.596  266.169 17.951  22.50381       26.57506 
1 1 1 13  -10 12 o 354.592 23.094  153.543   19.663  0.0000    0.0000  153.543   19.663  ?       ?       354.592 23.094  0.000000       23.09402 
1 1 1 13  -10 13 o 267.604 16.437  87.112    10.568  95.834    13.636  73.991    16.724  280.194 20.295  244.445 28.896  35.74893       35.31142 
1 1 1 13  -10 14 o 570.592 25.421  397.747   34.931  414.461   44.621  371.294   56.138  580.494 31.962  545.222 42.996  35.27209       53.57462 
1 1 1 13  -10 15 o 215.524 16.328  56.642    8.4328  68.743    13.040  47.943    11.056  236.476 23.137  196.980 23.725  39.49637       33.13886 
1 1 1 13  -10 16 o 731.518 53.746  683.344   94.256  683.344   94.256  0.0000    0.0000  731.518 53.746  ?       ?       0.000000       53.74628 
1 1 1 13  -10 17 o 145.277 18.864  26.084    6.4601  24.389    8.5305  28.363    9.8919  138.932 26.397  149.678 28.413  -10.74591      38.78324 
1 1 1 13  -10 18 f 398.409 21.183  194.159   20.302  169.641   25.532  236.316   33.479  370.230 28.791  436.134 32.019  -65.90359      43.05972 
1 1 1 13  -10 19 o 284.475 27.335  100.522   18.542  0.0000    0.0000  100.522   18.542  ?       ?       284.475 27.335  0.000000       27.33460 
1 1 1 13  -10 20 o 678.500 28.813  570.939   47.090  479.164   60.180  715.874   75.627  613.214 40.883  748.924 41.995  -135.7099      58.60923 
1 1 1 13  -10 21 o 334.221 16.943  136.544   13.626  116.041   17.153  171.615   22.434  306.270 23.375  372.141 25.117  -65.87039      34.31134 
1 1 1 13  -10 22 o 195.089 25.986  47.962    11.935  47.962    11.935  0.0000    0.0000  195.089 25.986  ?       ?       0.000000       25.98560 
1 1 1 13  -10 23 o 269.450 19.038  89.578    12.305  64.481    16.753  118.975   18.132  223.835 31.904  308.644 24.535  -84.80818      40.24747 
1 1 1 13  -10 24 o 90.364  24.013  10.525    5.3276  3.4630    6.7752  21.964    8.6234  68.860  27.331  129.768 28.322  -60.90816      39.35888 
1 1 1 13  -10 25 o 478.599 29.914  292.663   34.391  0.0000    0.0000  292.663   34.391  ?       ?       478.599 29.914  0.000000       29.91370 
1 1 1 13  -10 26 o 174.799 16.512  37.906    6.8856  15.266    8.4996  81.134    11.745  107.409 31.038  255.290 19.197  -147.8811      36.49463 
1 1 1 13  -10 27 o 115.280 30.688  17.873    8.6915  2.4734    10.278  56.540    16.285  77.161  32.464  204.974 34.107  -127.8132      47.08744 
1 1 1 13  -10 28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 30 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  -10 31 o 69.016  29.589  1.4598    8.8176  0.0000    0.0000  1.4598    8.8176  ?       ?       69.016  29.589  0.000000       29.58913 
1 1 1 13  -9  0  o 314.589 18.929  120.392   14.310  123.142   20.334  117.695   20.141  316.960 26.825  309.752 27.209  7.207886       38.20908 
1 1 1 13  -9  1  o 699.097 24.960  594.893   42.059  614.006   55.494  569.095   64.471  708.216 32.543  679.529 39.468  28.68713       51.15487 
1 1 1 13  -9  2  o 431.786 27.172  227.780   28.182  227.780   28.182  0.0000    0.0000  431.786 27.172  ?       ?       0.000000       27.17224 
1 1 1 13  -9  3  o 254.643 16.536  78.837    10.111  122.041   17.203  56.036    12.497  316.269 22.681  213.342 24.721  102.9271       33.54937 
1 1 1 13  -9  4  o 80.224  19.910  8.1106    3.8379  7.7346    5.2979  8.5259    5.5672  80.003  24.836  83.555  25.373  -3.551910      35.50515 
1 1 1 13  -9  5  o 350.898 29.113  151.020   24.442  0.0000    0.0000  151.020   24.442  ?       ?       350.898 29.113  0.000000       29.11349 
1 1 1 13  -9  6  o 479.328 18.495  278.810   21.362  262.878   32.858  290.476   28.115  463.501 29.517  488.415 23.917  -24.91406      37.98994 
1 1 1 13  -9  7  o 1013.05 39.362  1262.52   96.087  1292.13   116.967 1201.05   168.507 1020.48 47.608  966.496 72.751  53.98694       86.94358 
1 1 1 13  -9  8  o 280.713 25.968  96.670    17.399  96.670    17.399  0.0000    0.0000  280.713 25.968  ?       ?       0.000000       25.96772 
1 1 1 13  -9  9  o 429.267 16.518  223.499   17.086  217.116   26.262  228.184   22.499  421.611 25.926  433.027 21.589  -11.41672      33.73833 
1 1 1 13  -9  10 o 362.665 16.370  159.623   14.296  159.600   20.211  159.646   20.223  361.654 23.272  361.705 23.283  -0.5105591E-01 32.91908 
1 1 1 13  -9  11 o 368.425 20.200  165.207   17.899  166.793   24.480  163.386   26.236  368.875 27.691  364.567 30.076  4.307526       40.88208 
1 1 1 13  -9  12 o 203.804 18.601  50.788    9.0517  0.0000    0.0000  50.788    9.0517  ?       ?       203.804 18.601  0.000000       18.60134 
1 1 1 13  -9  13 f 114.328 17.875  16.225    4.7723  20.988    6.1671  9.1153    7.5345  129.952 20.322  88.984  29.799  40.96727       36.06945 
1 1 1 13  -9  14 o 235.193 15.077  67.275    8.5157  73.654    10.720  56.363    14.020  245.736 18.198  213.078 27.926  32.65855       33.33218 
1 1 1 13  -9  15 o 495.185 29.934  301.361   35.619  301.361   35.619  0.0000    0.0000  495.185 29.934  ?       ?       0.000000       29.93404 
1 1 1 13  -9  16 o 308.951 16.642  116.118   12.367  105.905   15.390  134.738   20.780  294.169 21.825  331.083 26.212  -36.91446      34.10835 
1 1 1 13  -9  17 o 480.257 20.893  281.342   24.166  166.785   38.310  357.050   31.144  362.183 44.765  540.293 23.936  -178.1102      50.76239 
1 1 1 13  -9  18 o 404.923 25.946  201.726   25.231  0.0000    0.0000  201.726   25.231  ?       ?       404.923 25.946  0.000000       25.94641 
1 1 1 13  -9  19 o 330.686 14.753  133.017   11.748  81.417    20.361  158.768   14.384  253.807 34.091  360.997 16.548  -107.1897      37.89495 
1 1 1 13  -9  20 o 353.035 20.984  152.972   17.804  92.041    24.793  217.851   25.583  267.384 39.602  420.026 25.347  -152.6416      47.01934 
1 1 1 13  -9  21 o 139.906 25.141  24.832    8.1798  24.832    8.1798  0.0000    0.0000  139.906 25.141  ?       ?       0.000000       25.14148 
1 1 1 13  -9  22 o 242.271 15.209  71.784    8.8511  46.713    13.788  89.359    11.544  190.910 30.976  269.794 17.823  -78.88409      35.73706 
1 1 1 13  -9  23 o 92.277  22.365  10.931    4.9298  2.5874    6.2621  24.529    7.9947  64.779  26.084  138.626 24.798  -73.84673      35.99084 
1 1 1 13  -9  24 o 109.124 26.959  15.509    7.0604  0.0000    0.0000  15.509    7.0604  ?       ?       109.124 26.959  0.000000       26.95897 
1 1 1 13  -9  25 o 197.339 18.098  48.330    8.5263  32.239    11.342  69.244    12.930  156.460 31.121  234.656 23.124  -78.19598      38.77165 
1 1 1 13  -9  26 o 311.758 16.776  119.980   12.580  94.902    15.524  167.949   21.470  274.108 23.690  364.611 24.534  -90.50232      34.10470 
1 1 1 13  -9  27 o 105.413 26.941  14.727    6.8811  14.727    6.8811  0.0000    0.0000  105.413 26.941  ?       ?       0.000000       26.94053 
1 1 1 13  -9  28 o 87.724  22.759  10.099    4.8607  6.9983    6.0012  16.012    8.2877  76.481  26.573  108.727 30.397  -32.24638      40.37434 
1 1 1 13  -9  29 o 100.341 23.181  13.312    5.5026  11.094    6.6920  17.942    9.6689  91.402  27.831  113.701 33.177  -22.29955      43.30415 
1 1 1 13  -9  30 o 47.203  22.549  -8.6340   7.2131  0.0000    0.0000  -8.6340   7.2131  ?       ?       47.203  22.549  0.000000       22.54923 
1 1 1 13  -9  31 o 83.205  25.443  9.2116    5.5853  5.0784    6.6741  18.871    10.203  71.011  27.434  114.655 34.246  -43.64445      43.87976 
1 1 1 13  -8  0  o 273.291 13.237  90.539    8.7075  73.538    15.713  98.074    10.461  244.391 27.086  284.269 15.299  -39.87752      31.10749 
1 1 1 13  -8  1  o 505.265 30.588  312.326   37.138  312.326   37.138  0.0000    0.0000  505.265 30.588  ?       ?       0.000000       30.58839 
1 1 1 13  -8  2  o 149.739 13.576  27.339    4.8544  34.928    7.2778  21.256    6.5157  168.853 18.137  130.717 21.385  38.13612       28.04085 
1 1 1 13  -8  3  o 267.269 13.733  86.623    8.8318  78.530    12.497  94.696    12.483  253.683 20.582  278.969 18.641  -25.28667      27.76891 
1 1 1 13  -8  4  o 244.968 19.172  73.153    11.248  0.0000    0.0000  73.153    11.248  ?       ?       244.968 19.172  0.000000       19.17160 
1 1 1 13  -8  5  o 389.516 19.177  184.290   17.979  201.389   29.231  173.885   22.802  405.464 30.075  377.474 25.164  27.99008       39.21448 
1 1 1 13  -8  6  o 480.979 19.778  280.879   22.917  264.451   32.297  297.538   32.524  465.131 28.904  493.776 27.391  -28.64542      39.82077 
1 1 1 13  -8  7  o 742.681 35.396  676.287   63.283  682.661   72.788  656.550   128.077 744.351 40.659  712.592 75.599  31.75909       85.83957 
1 1 1 13  -8  8  o 244.294 15.827  72.542    9.2843  72.542    9.2843  0.0000    0.0000  244.294 15.827  ?       ?       0.000000       15.82708 
1 1 1 13  -8  9  o 94.765  19.185  11.277    4.2384  5.3805    5.4524  20.281    6.7375  71.429  25.290  127.353 22.748  -55.92409      34.01544 
1 1 1 13  -8  10 o 493.698 25.779  297.380   30.620  291.363   43.301  303.399   43.306  485.882 37.196  496.093 36.411  -10.21182      52.05166 
1 1 1 13  -8  11 o 713.237 40.752  628.938   69.879  0.0000    0.0000  628.938   69.879  ?       ?       713.237 40.752  0.000000       40.75182 
1 1 1 13  -8  12 f 799.563 35.040  785.735   67.475  765.042   86.475  817.945   107.888 783.968 45.889  804.934 55.864  -20.96631      72.29578 
1 1 1 13  -8  13 o 669.266 33.657  550.562   54.207  534.779   76.633  566.368   76.688  653.102 48.958  672.928 47.509  -19.82532      68.22057 
1 1 1 13  -8  14 o 485.135 36.725  291.327   42.693  291.327   42.693  0.0000    0.0000  485.135 36.725  ?       ?       0.000000       36.72451 
1 1 1 13  -8  15 o 348.020 18.222  147.373   15.257  137.972   19.150  163.709   25.244  335.753 23.779  364.748 28.903  -28.99448      37.42728 
1 1 1 13  -8  16 o 277.235 16.361  93.529    10.902  86.919    13.533  105.749   18.400  266.475 21.211  293.094 26.282  -26.61871      33.77345 
1 1 1 13  -8  17 o 469.879 34.582  274.039   38.955  0.0000    0.0000  274.039   38.955  ?       ?       469.879 34.582  0.000000       34.58154 
1 1 1 13  -8  18 o 511.646 24.233  320.802   29.848  288.953   51.161  337.235   36.751  476.859 44.971  522.857 29.230  -45.99832      53.63578 
1 1 1 13  -8  19 o 603.351 25.978  447.855   37.752  359.935   48.072  589.336   60.982  535.307 37.433  685.858 36.965  -150.5510      52.60842 
1 1 1 13  -8  20 o 263.562 26.583  86.435    16.684  86.435    16.684  0.0000    0.0000  263.562 26.583  ?       ?       0.000000       26.58316 
1 1 1 13  -8  21 o 210.917 20.267  54.936    10.193  40.735    12.103  89.582    18.905  179.051 28.990  266.853 29.856  -87.80188      41.61448 
1 1 1 13  -8  22 o 505.927 27.283  319.025   33.201  218.210   46.513  423.747   47.406  404.388 48.616  578.293 34.106  -173.9048      59.38681 
1 1 1 13  -8  23 o 168.197 25.957  35.970    10.202  0.0000    0.0000  35.970    10.202  ?       ?       168.197 25.957  0.000000       25.95719 
1 1 1 13  -8  24 o 299.455 18.338  110.625   13.194  109.929   22.110  111.009   16.442  292.344 31.840  298.152 23.021  -5.808380      39.29076 
1 1 1 13  -8  25 o 226.388 18.076  63.493    9.7978  42.634    13.155  89.481    14.683  180.375 31.346  267.033 23.000  -86.65852      38.87834 
1 1 1 13  -8  26 o 172.232 20.400  37.332    8.3180  20.738    9.8414  78.834    15.563  124.204 32.464  248.287 26.367  -124.0831      41.82233 
1 1 1 13  -8  27 o 96.872  19.892  12.092    4.4964  8.7147    5.1926  22.213    8.9897  82.196  24.401  128.802 29.540  -46.60603      38.31494 
1 1 1 13  -8  28 o 339.519 21.741  145.960   17.727  99.742    23.819  203.342   26.541  268.083 37.855  395.068 28.008  -126.9847      47.08986 
1 1 1 13  -8  29 o 425.598 41.192  259.763   41.796  0.0000    0.0000  259.763   41.796  ?       ?       425.598 41.192  0.000000       41.19193 
1 1 1 13  -8  30 o 71.526  26.259  5.7665    5.9432  -0.5723   7.3409  17.825    10.125  60.152  26.380  112.271 34.242  -52.11866      43.22554 
1 1 1 13  -8  31 o 75.253  24.746  7.2657    5.2017  -0.5693   6.2276  25.347    9.4606  55.398  24.297  135.009 29.822  -79.61058      38.46658 
1 1 1 13  -7  0  o 275.910 16.344  92.464    10.838  92.464    10.838  0.0000    0.0000  275.910 16.344  ?       ?       0.000000       16.34353 
1 1 1 13  -7  1  o 695.581 24.564  588.281   41.186  616.570   58.172  559.848   58.320  709.802 34.046  675.776 35.875  34.02673       49.45854 
1 1 1 13  -7  2  f 384.417 16.523  179.193   15.299  168.082   21.701  190.171   21.572  371.283 24.345  395.268 22.701  -23.98557      33.28645 
1 1 1 13  -7  3  o 275.107 16.021  91.898    10.595  0.0000    0.0000  91.898    10.595  ?       ?       275.107 16.021  0.000000       16.02090 
1 1 1 13  -7  4  o 45.380  19.236  0.0778    3.6523  -2.4634   5.1200  2.7108    5.2115  47.654  21.395  61.605  24.117  -13.95092      32.24003 
1 1 1 13  -7  5  f 612.233 23.999  455.743   35.404  458.742   50.068  452.744   50.070  612.039 34.018  607.953 34.252  4.085938       48.27459 
1 1 1 13  -7  6  o 263.177 13.230  83.967    8.3793  88.185    11.806  79.684    11.895  269.216 18.272  255.712 19.413  13.50414       26.65950 
1 1 1 13  -7  7  o 502.370 37.277  310.662   44.889  310.662   44.889  0.0000    0.0000  502.370 37.277  ?       ?       0.000000       37.27697 
1 1 1 13  -7  8  o 125.446 13.373  19.247    3.9876  21.427    5.2769  16.346    6.0884  131.955 16.956  114.040 22.910  17.91475       28.50198 
1 1 1 13  -7  9  o 583.960 23.342  414.797   32.842  416.265   39.716  411.624   58.406  583.964 28.255  576.769 42.238  7.195129       50.81670 
1 1 1 13  -7  10 o 884.548 49.884  974.927   106.096 0.0000    0.0000  974.927   106.096 ?       ?       884.548 49.884  0.000000       49.88405 
1 1 1 13  -7  11 o 410.344 17.557  204.405   17.353  200.649   20.786  213.043   31.521  406.012 21.280  416.377 31.593  -10.36496      38.09144 
1 1 1 13  -7  12 o 936.275 41.043  1083.44   92.549  1060.98   118.745 1118.21   147.714 918.887 53.762  934.326 65.908  -15.43909      85.05408 
1 1 1 13  -7  13 o 773.693 55.878  757.109   103.670 757.109   103.670 0.0000    0.0000  773.693 55.878  ?       ?       0.000000       55.87780 
1 1 1 13  -7  14 o 552.383 28.489  373.651   37.864  378.191   53.510  369.098   53.587  551.790 40.449  544.858 41.039  6.931885       57.62210 
1 1 1 13  -7  15 o 492.235 20.726  294.967   24.576  283.408   29.570  320.782   44.190  481.422 25.533  509.077 36.191  -27.65466      44.29173 
1 1 1 13  -7  16 o 449.680 34.948  250.606   37.643  0.0000    0.0000  250.606   37.643  ?       ?       449.680 34.948  0.000000       34.94811 
1 1 1 13  -7  17 o 577.099 29.641  409.784   41.159  348.138   57.985  472.388   58.433  524.640 46.253  615.291 39.546  -90.65106      60.85437 
1 1 1 13  -7  18 o 444.598 20.123  241.202   21.543  152.988   34.407  298.086   27.629  347.181 41.896  493.488 23.256  -146.3065      47.91811 
1 1 1 13  -7  19 o 269.725 15.279  88.623    9.9088  50.558    15.297  116.141   13.006  199.501 32.906  308.485 17.536  -108.9836      37.28727 
1 1 1 13  -7  20 o 372.826 31.806  173.993   28.355  173.993   28.355  0.0000    0.0000  372.826 31.806  ?       ?       0.000000       31.80623 
1 1 1 13  -7  21 o 153.537 20.375  29.344    7.3664  -4.3307   11.579  52.237    9.5475  72.233  32.323  205.807 19.446  -133.5737      37.72142 
1 1 1 13  -7  22 o 216.505 19.837  57.936    10.253  61.179    17.141  56.129    12.795  218.020 33.648  211.451 25.583  6.569672       42.26926 
1 1 1 13  -7  23 o 189.592 19.296  44.590    8.7093  3.9082    14.074  69.835    11.087  91.920  38.283  237.625 19.498  -145.7050      42.96211 
1 1 1 13  -7  24 f 297.806 19.685  109.797   14.073  84.575    19.362  138.049   20.492  255.884 32.042  331.218 25.831  -75.33452      41.15711 
1 1 1 13  -7  25 o 171.713 17.803  36.664    7.2733  30.510    9.5146  45.315    11.282  153.682 26.607  188.472 25.443  -34.79062      36.81419 
1 1 1 13  -7  26 o 143.941 26.013  26.926    8.7070  26.926    8.7070  0.0000    0.0000  143.941 26.013  ?       ?       0.000000       26.01251 
1 1 1 13  -7  27 o 92.082  21.639  11.040    4.7286  4.9461    5.6771  24.844    8.5447  69.001  25.606  137.383 26.725  -68.38222      37.01143 
1 1 1 13  -7  28 o 138.594 31.212  26.224    10.192  0.0000    0.0000  26.224    10.192  ?       ?       138.594 31.212  0.000000       31.21219 
1 1 1 13  -7  29 o 108.660 21.908  15.468    5.5485  11.642    6.5856  24.829    10.300  93.246  27.428  133.598 32.296  -40.35223      42.37132 
1 1 1 13  -7  30 o 243.729 20.036  75.734    11.686  51.392    15.084  112.272   18.481  191.282 33.904  291.487 26.552  -100.2055      43.06449 
1 1 1 13  -7  31 o 67.199  23.543  5.4144    4.7163  5.4144    4.7163  0.0000    0.0000  67.199  23.543  ?       ?       0.000000       23.54346 
1 1 1 13  -6  0  o 347.407 19.406  146.677   16.211  228.571   26.844  99.663    20.339  432.985 25.797  284.542 30.062  148.4426       39.61317 
1 1 1 13  -6  1  o 529.176 18.324  339.529   23.374  340.241   33.069  338.818   33.043  528.551 25.995  527.435 26.030  1.115112       36.78733 
1 1 1 13  -6  2  o 371.595 29.362  169.086   26.127  0.0000    0.0000  169.086   26.127  ?       ?       371.595 29.362  0.000000       29.36225 
1 1 1 13  -6  3  o 254.270 10.826  78.273    6.6306  79.168    9.3802  77.379    9.3741  255.353 15.286  252.425 15.456  2.928360       21.73807 
1 1 1 13  -6  4  o 473.870 19.161  272.464   21.875  280.781   26.418  254.322   39.018  480.546 22.836  454.834 35.822  25.71133       42.48165 
1 1 1 13  -6  5  o 634.550 25.107  489.787   38.387  487.812   68.000  490.711   46.507  627.963 45.155  634.009 30.473  -6.046387      54.47542 
1 1 1 13  -6  6  o 432.937 24.988  228.393   26.007  228.393   26.007  0.0000    0.0000  432.937 24.988  ?       ?       0.000000       24.98803 
1 1 1 13  -6  7  o 446.980 20.191  242.649   21.732  229.873   35.049  250.628   27.700  432.624 33.826  453.491 25.402  -20.86652      42.30167 
1 1 1 13  -6  8  o 510.122 19.252  315.782   23.668  312.552   36.441  318.139   31.126  505.611 29.988  511.052 25.307  -5.441254      39.23913 
1 1 1 13  -6  9  o 827.662 46.911  849.249   93.353  0.0000    0.0000  849.249   93.353  ?       ?       827.662 46.911  0.000000       46.91097 
1 1 1 13  -6  10 o 305.570 14.278  113.221   10.504  114.092   19.238  112.851   12.538  305.108 26.376  304.770 17.109  0.3375549      31.43936 
1 1 1 13  -6  11 f 835.114 33.225  854.501   66.854  839.846   94.498  869.186   94.593  821.427 47.859  836.114 47.051  -14.68768      67.11349 
1 1 1 13  -6  12 o 502.181 30.106  309.061   36.332  309.061   36.332  0.0000    0.0000  502.181 30.106  ?       ?       0.000000       30.10572 
1 1 1 13  -6  13 o 572.600 28.687  401.215   39.531  400.053   45.275  404.941   81.093  570.521 33.011  562.398 60.685  8.122925       69.08293 
1 1 1 13  -6  14 o 642.646 28.479  505.375   44.076  504.998   70.636  505.615   56.404  635.395 46.366  639.972 36.660  -4.576477      59.10815 
1 1 1 13  -6  15 o 316.856 22.278  122.722   16.933  140.546   29.597  114.049   20.646  335.700 37.139  304.179 28.444  31.52179       46.77998 
1 1 1 13  -6  16 o 776.509 56.746  771.330   105.647 0.0000    0.0000  771.330   105.647 ?       ?       776.509 56.746  0.000000       56.74647 
1 1 1 13  -6  17 o 235.844 14.336  67.652    8.1244  65.088    12.847  69.361    10.488  229.844 23.481  238.248 18.376  -8.403641      29.81689 
1 1 1 13  -6  18 o 628.754 27.773  486.176   42.054  457.534   67.292  504.531   53.869  599.831 46.839  637.030 35.163  -37.19885      58.56913 
1 1 1 13  -6  19 o 205.482 23.512  52.335    11.454  52.335    11.454  0.0000    0.0000  205.482 23.512  ?       ?       0.000000       23.51237 
1 1 1 13  -6  20 o 376.990 21.560  174.510   19.541  110.547   27.296  241.749   27.987  293.524 39.523  442.167 26.336  -148.6433      47.49396 
1 1 1 13  -6  21 o 341.918 20.545  143.696   16.881  98.967    23.464  191.693   24.306  278.219 35.759  393.184 25.747  -114.9656      44.06361 
1 1 1 13  -6  22 f 261.240 26.259  85.483    16.337  0.0000    0.0000  85.483    16.337  ?       ?       261.240 26.259  0.000000       26.25948 
1 1 1 13  -6  23 o 145.933 16.806  26.389    5.8130  21.792    7.7041  32.467    8.8578  130.265 25.410  160.275 23.597  -30.00998      34.67720 
1 1 1 13  -6  24 o 203.109 17.202  50.971    8.3558  38.881    11.277  65.688    12.442  173.840 27.807  228.905 22.818  -55.06519      35.97071 
1 1 1 13  -6  25 o 272.131 28.497  94.903    18.445  94.903    18.445  0.0000    0.0000  272.131 28.497  ?       ?       0.000000       28.49655 
1 1 1 13  -6  26 o 123.242 18.174  19.154    5.2454  17.132    6.8056  22.112    8.2326  114.383 25.315  129.683 27.166  -15.30012      37.13294 
1 1 1 13  -6  27 o 160.812 18.420  32.511    7.0225  20.734    8.6383  55.465    12.059  124.265 29.278  207.810 24.508  -83.54551      38.18143 
1 1 1 13  -6  28 o 315.664 30.844  132.699   23.206  0.0000    0.0000  132.699   23.206  ?       ?       315.664 30.844  0.000000       30.84381 
1 1 1 13  -6  29 o 24.683  12.110  -4.8725   2.4685  -5.1218   2.6788  -3.4689   6.3564  25.948  12.706  50.776  23.208  -24.82830      26.45831 
1 1 1 13  -6  30 o 126.952 21.242  21.037    6.2807  14.670    7.6125  34.612    11.115  103.004 29.250  158.428 30.162  -55.42436      42.01577 
1 1 1 13  -6  31 o 83.675  27.282  9.2514    6.3284  6.7533    6.6264  35.164    21.342  75.761  27.742  144.042 50.108  -68.28060      57.27504 
1 1 1 13  -5  0  f 254.428 11.079  78.382    6.7892  88.051    8.9615  65.356    10.401  269.478 13.821  231.539 18.768  37.93896       23.30794 
1 1 1 13  -5  1  o 419.738 21.696  214.202   21.911  238.069   45.481  206.989   25.004  438.040 43.584  412.062 25.256  25.97775       50.37276 
1 1 1 13  -5  2  o 290.604 18.999  102.731   13.256  0.0000    0.0000  102.731   13.256  ?       ?       290.604 18.999  0.000000       18.99886 
1 1 1 13  -5  3  o 426.319 22.771  221.113   23.352  214.709   33.018  227.521   33.031  418.291 32.962  430.864 31.982  -12.57278      45.92793 
1 1 1 13  -5  4  o 248.138 11.497  74.580    6.8690  71.154    10.448  77.187    9.1158  241.741 18.033  252.148 15.043  -10.40700      23.48354 
1 1 1 13  -5  5  f 337.069 21.518  138.314   17.419  138.314   17.419  0.0000    0.0000  337.069 21.518  ?       ?       0.000000       21.51808 
1 1 1 13  -5  6  f 96.624  14.896  11.557    3.3632  17.967    5.2685  7.1478    4.3693  120.384 18.737  76.133  22.327  44.25087       29.14735 
1 1 1 13  -5  7  o 396.889 16.555  190.995   15.828  196.294   19.014  179.036   28.563  402.007 19.651  382.029 31.242  19.97760       36.90807 
1 1 1 13  -5  8  o 113.075 19.879  15.949    5.2287  0.0000    0.0000  15.949    5.2287  ?       ?       113.075 19.879  0.000000       19.87859 
1 1 1 13  -5  9  o 474.174 17.706  272.699   20.234  287.656   31.237  261.887   26.559  485.578 26.749  463.773 23.800  21.80466       35.80433 
1 1 1 13  -5  10 o 168.884 12.181  34.665    4.9330  35.933    6.9546  33.382    6.9982  171.415 17.030  165.047 17.847  6.368805       24.66826 
1 1 1 13  -5  11 o 282.893 15.148  97.148    10.308  89.648    16.821  101.659   13.044  270.177 26.113  288.979 18.799  -18.80164      32.17594 
1 1 1 13  -5  12 o 102.623 18.950  13.174    4.5221  13.174    4.5221  0.0000    0.0000  102.623 18.950  ?       ?       0.000000       18.94998 
1 1 1 13  -5  13 o 538.385 24.614  353.518   31.908  346.768   40.606  364.412   51.590  531.391 31.797  542.259 39.682  -10.86816      50.85036 
1 1 1 13  -5  14 o 598.567 26.295  437.670   37.906  417.556   60.826  450.442   48.469  578.547 43.875  605.111 33.306  -26.56433      55.08473 
1 1 1 13  -5  15 o 422.778 32.979  220.714   33.395  0.0000    0.0000  220.714   33.395  ?       ?       422.778 32.979  0.000000       32.97936 
1 1 1 13  -5  16 o 518.368 23.736  328.174   29.626  320.079   37.664  341.311   47.978  509.919 30.737  523.907 38.195  -13.98813      49.02689 
1 1 1 13  -5  17 o 477.668 25.253  279.555   29.018  276.086   40.880  283.079   41.197  471.037 36.226  477.070 36.035  -6.033173      51.09679 
1 1 1 13  -5  18 o 316.149 26.913  123.435   20.346  123.435   20.346  0.0000    0.0000  316.149 26.913  ?       ?       0.000000       26.91279 
1 1 1 13  -5  19 o 157.408 15.972  30.412    5.9858  30.412    8.0104  30.412    9.0073  156.304 21.822  155.644 24.802  0.6599426      33.03569 
1 1 1 13  -5  20 o 263.588 17.541  85.029    11.099  71.337    15.392  99.861    16.019  238.962 27.161  284.272 23.553  -45.31000      35.95067 
1 1 1 13  -5  21 o 495.244 38.715  313.512   45.921  0.0000    0.0000  313.512   45.921  ?       ?       495.244 38.715  0.000000       38.71480 
1 1 1 13  -5  22 o 116.478 17.588  16.947    4.7919  13.702    6.1726  21.868    7.6018  103.183 25.037  130.853 24.974  -27.66998      35.36304 
1 1 1 13  -5  23 o 94.024  20.056  11.284    4.4137  4.5700    5.6958  21.376    6.9830  68.572  25.609  129.525 23.182  -60.95293      34.54300 
1 1 1 13  -5  24 o 93.608  26.094  11.327    6.1170  11.327    6.1170  0.0000    0.0000  93.608  26.094  ?       ?       0.000000       26.09368 
1 1 1 13  -5  25 o 106.033 18.588  14.260    4.5851  10.816    5.9887  19.139    7.1275  91.359  25.944  121.356 25.154  -29.99719      36.13611 
1 1 1 13  -5  26 o 125.283 19.460  19.913    5.6950  12.516    6.8843  35.949    10.136  97.574  27.852  166.609 26.053  -69.03541      38.13737 
1 1 1 13  -5  27 o 152.600 31.680  31.530    11.289  0.0000    0.0000  31.530    11.289  ?       ?       152.600 31.680  0.000000       31.68018 
1 1 1 13  -5  28 o 46.333  19.186  0.8867    3.5063  0.6568    3.8182  2.1236    8.8577  47.288  19.835  71.287  30.073  -23.99854      36.02540 
1 1 1 13  -5  29 o 72.209  23.146  6.6275    4.5670  3.6156    5.3973  14.221    8.5697  63.209  24.602  101.905 31.580  -38.69577      40.03174 
1 1 1 13  -5  30 o 86.332  27.138  9.9568    6.3046  9.9568    6.3046  0.0000    0.0000  86.332  27.138  ?       ?       0.000000       27.13793 
1 1 1 13  -4  0  o 457.770 18.729  254.256   20.655  259.021   29.200  249.483   29.221  460.904 26.351  452.218 26.886  8.686188       37.64665 
1 1 1 13  -4  1  o 262.915 17.396  84.055    10.980  0.0000    0.0000  84.055    10.980  ?       ?       262.915 17.396  0.000000       17.39573 
1 1 1 13  -4  2  o 108.999 14.434  14.621    3.7051  13.476    5.8094  15.405    4.8104  103.324 23.782  111.302 18.555  -7.977989      30.16415 
1 1 1 13  -4  3  o 468.118 16.340  265.543   18.439  261.194   26.065  269.900   26.088  463.330 23.377  471.064 23.009  -7.734192      32.80087 
1 1 1 13  -4  4  o 558.951 27.146  380.755   36.523  380.755   36.523  0.0000    0.0000  558.951 27.146  ?       ?       0.000000       27.14646 
1 1 1 13  -4  5  o 375.083 15.738  170.537   14.219  162.808   20.063  178.337   20.156  365.614 22.844  382.850 21.898  -17.23621      31.64448 
1 1 1 13  -4  6  o 647.479 25.448  510.029   39.702  513.795   48.106  501.985   70.310  648.700 30.805  636.751 46.048  11.94849       55.40160 
1 1 1 13  -4  7  o 1250.88 70.806  1988.11   212.956 0.0000    0.0000  1988.11   212.956 ?       ?       1250.88 70.806  0.000000       70.80610 
1 1 1 13  -4  8  o 371.561 14.622  167.272   13.091  181.734   17.284  147.811   20.050  386.892 18.558  348.095 24.005  38.79721       30.34198 
1 1 1 13  -4  9  o 428.109 17.584  222.339   18.135  232.818   25.708  211.958   25.587  437.104 24.459  416.817 25.550  20.28772       35.36990 
1 1 1 13  -4  10 o 474.249 19.627  273.137   22.424  279.874   40.242  270.103   27.005  476.945 35.196  470.932 23.830  6.012573       42.50451 
1 1 1 13  -4  11 o 674.153 32.664  556.946   53.005  556.946   53.005  0.0000    0.0000  674.153 32.664  ?       ?       0.000000       32.66413 
1 1 1 13  -4  12 o 392.965 18.586  187.654   17.583  179.861   28.427  192.482   22.376  382.406 31.058  397.228 23.437  -14.82166      38.90910 
1 1 1 13  -4  13 o 369.060 18.160  165.559   16.131  169.818   26.258  162.978   20.443  371.719 29.502  365.349 23.298  6.369354       37.59184 
1 1 1 13  -4  14 o 469.942 35.859  273.118   40.376  0.0000    0.0000  273.118   40.376  ?       ?       469.942 35.859  0.000000       35.85867 
1 1 1 13  -4  15 o 410.160 19.295  204.724   19.053  200.123   30.861  207.558   24.220  402.685 32.008  411.996 24.461  -9.311493      40.28424 
1 1 1 13  -4  16 o 647.753 28.617  514.708   44.642  516.014   71.594  513.877   57.102  640.228 46.639  643.850 36.890  -3.621887      59.46477 
1 1 1 13  -4  17 o 455.577 34.698  257.843   37.876  257.843   37.876  0.0000    0.0000  455.577 34.698  ?       ?       0.000000       34.69793 
1 1 1 13  -4  18 o 160.952 12.891  31.589    4.9674  32.176    6.0161  30.332    8.8052  162.081 15.566  155.710 24.209  6.371506       28.78156 
1 1 1 13  -4  19 o 461.581 24.617  262.111   27.334  254.443   38.490  269.913   38.823  450.133 35.710  464.082 34.907  -13.94907      49.93741 
1 1 1 13  -4  20 o 286.472 26.299  102.036   17.986  0.0000    0.0000  102.036   17.986  ?       ?       286.472 26.299  0.000000       26.29898 
1 1 1 13  -4  21 o 321.795 19.289  127.159   14.916  122.123   20.821  132.468   21.380  312.459 27.895  325.693 27.445  -13.23358      39.13270 
1 1 1 13  -4  22 o 91.422  19.244  10.626    4.1128  7.6619    5.2058  15.547    6.7085  78.813  24.644  109.784 25.757  -30.97101      35.64764 
1 1 1 13  -4  23 o 119.643 23.429  18.342    6.5252  18.342    6.5252  0.0000    0.0000  119.643 23.429  ?       ?       0.000000       23.42926 
1 1 1 13  -4  24 o 228.140 19.999  64.785    10.904  49.030    13.186  98.857    19.391  194.949 28.890  277.796 29.357  -82.84746      41.18810 
1 1 1 13  -4  25 o 131.747 17.724  21.762    5.4947  13.814    6.8759  35.806    9.1399  102.547 27.294  167.742 23.189  -65.19530      35.81457 
1 1 1 13  -4  26 o 69.421  28.056  3.2775    7.2743  0.0000    0.0000  3.2775    7.2743  ?       ?       69.421  28.056  0.000000       28.05641 
1 1 1 13  -4  27 o 282.663 19.497  100.301   13.224  66.607    17.546  144.608   20.120  221.572 33.875  335.647 25.009  -114.0751      42.10643 
1 1 1 13  -4  28 o 97.284  22.703  12.497    5.2345  6.4382    6.2355  26.957    9.6329  74.737  26.978  140.979 29.262  -66.24129      39.79993 
1 1 1 13  -4  29 f 98.116  27.712  13.088    6.8517  13.088    6.8517  0.0000    0.0000  98.116  27.712  ?       ?       0.000000       27.71200 
1 1 1 13  -4  30 o 81.878  23.117  8.9368    4.7688  6.9160    5.6854  13.732    8.7584  74.624  25.868  99.513  32.068  -24.88854      41.20057 
1 1 1 13  -3  0  o 631.329 44.978  493.372   68.105  0.0000    0.0000  493.372   68.105  ?       ?       631.329 44.978  0.000000       44.97765 
1 1 1 13  -3  1  o 709.749 30.669  615.037   52.428  600.938   83.730  624.130   67.241  694.983 50.242  712.437 39.245  -17.45392      63.75344 
1 1 1 13  -3  2  o 734.801 26.498  657.270   46.929  648.897   61.838  668.642   72.066  727.743 35.302  736.994 40.660  -9.250916      53.84678 
1 1 1 13  -3  3  o 108.389 17.667  14.591    4.4639  14.591    4.4639  0.0000    0.0000  108.389 17.667  ?       ?       0.000000       17.66657 
1 1 1 13  -3  4  o 874.204 33.885  934.536   71.381  949.521   125.456 927.362   86.800  869.357 60.145  868.042 41.540  1.315125       73.09523 
1 1 1 13  -3  5  o 223.363 10.560  60.426    5.6783  57.509    8.7422  62.554    7.4682  217.322 16.793  227.020 13.690  -9.697311      21.66555 
1 1 1 13  -3  6  o 596.028 29.026  433.393   41.641  476.372   85.246  419.923   47.722  615.588 58.044  585.545 33.903  30.04340       67.21999 
1 1 1 13  -3  7  o 1070.06 51.062  1420.97   131.532 0.0000    0.0000  1420.97   131.532 ?       ?       1070.06 51.062  0.000000       51.06208 
1 1 1 13  -3  8  o 157.451 12.693  30.168    4.7841  29.557    6.0315  31.205    7.8559  155.421 16.318  159.072 20.966  -3.652039      26.56757 
1 1 1 13  -3  9  o 1098.59 47.650  1494.96   126.078 1486.28   161.989 1508.30   200.802 1085.85 62.051  1081.31 77.432  4.542358       99.22723 
1 1 1 13  -3  10 o 467.281 35.154  268.719   39.368  268.719   39.368  0.0000    0.0000  467.281 35.154  ?       ?       0.000000       35.15450 
1 1 1 13  -3  11 o 396.289 16.804  190.565   16.041  188.425   19.227  195.464   29.096  393.582 20.303  399.027 30.433  -5.444916      36.58335 
1 1 1 13  -3  12 o 292.587 17.938  104.160   12.610  99.838    17.744  108.569   17.924  285.162 26.062  297.627 25.181  -12.46457      36.23910 
1 1 1 13  -3  13 o 554.583 32.291  377.904   43.047  0.0000    0.0000  377.904   43.047  ?       ?       554.583 32.291  0.000000       32.29100 
1 1 1 13  -3  14 o 254.578 14.236  78.714    8.7147  78.560    10.896  78.987    14.518  253.880 17.891  253.605 23.998  0.2745667      29.93332 
1 1 1 13  -3  15 o 223.704 16.148  60.976    8.6625  59.973    12.134  62.019    12.371  220.766 23.108  224.531 23.153  -3.765808      32.71148 
1 1 1 13  -3  16 o 778.025 56.538  775.994   105.473 775.994   105.473 0.0000    0.0000  778.025 56.538  ?       ?       0.000000       56.53790 
1 1 1 13  -3  17 o 430.983 23.219  227.311   24.070  212.405   33.858  242.544   34.227  413.261 34.243  442.489 32.261  -29.22794      47.04583 
1 1 1 13  -3  18 o 167.500 12.784  34.194    5.1307  33.732    6.0467  35.383    9.6956  166.018 15.257  168.307 24.587  -2.288940      28.93567 
1 1 1 13  -3  19 o 578.519 43.461  427.609   60.257  0.0000    0.0000  427.609   60.257  ?       ?       578.519 43.461  0.000000       43.46097 
1 1 1 13  -3  20 o 287.485 17.945  101.210   12.392  99.590    17.366  102.892   17.689  283.060 25.692  287.736 25.736  -4.675812      36.36514 
1 1 1 13  -3  21 o 125.094 16.415  19.403    4.8379  19.737    6.6765  19.034    7.0202  124.721 23.021  122.062 24.672  2.659225       33.74451 
1 1 1 13  -3  22 o 283.505 20.707  99.442    14.075  104.804   17.204  88.587    24.478  289.569 24.850  258.860 40.493  30.70822       47.51024 
1 1 1 13  -3  23 o 172.880 18.587  37.156    7.6359  34.648    8.9953  43.623    14.446  165.562 23.136  181.916 34.145  -16.35445      41.24526 
1 1 1 13  -3  24 o 124.719 19.033  19.607    5.5498  11.222    6.9808  34.009    9.1489  93.526  28.414  163.432 23.893  -69.90577      37.12482 
1 1 1 13  -3  25 o 81.664  27.022  8.2054    6.1991  0.0000    0.0000  8.2054    6.1991  ?       ?       81.664  27.022  0.000000       27.02164 
1 1 1 13  -3  26 o 203.832 16.886  51.680    8.2353  34.806    10.804  75.074    12.722  162.374 28.606  243.673 21.858  -81.29921      36.00090 
1 1 1 13  -3  27 o 116.064 18.375  17.167    4.9776  9.1600    6.4575  28.889    7.8135  84.612  27.557  149.693 22.300  -65.08125      35.44937 
1 1 1 13  -3  28 o 204.836 26.816  55.378    12.943  55.378    12.943  0.0000    0.0000  204.836 26.816  ?       ?       0.000000       26.81608 
1 1 1 13  -3  29 f 159.806 18.906  32.603    7.1531  24.359    8.8897  47.745    12.047  133.324 28.483  188.834 27.210  -55.50992      39.39176 
1 1 1 13  -3  30 o 78.111  24.102  8.0471    4.9980  5.8120    5.9248  13.563    9.3072  71.258  26.209  99.018  33.119  -27.76029      42.23504 
1 1 1 13  -2  0  o 855.375 32.823  894.520   67.656  951.730   95.667  837.278   95.694  877.380 45.318  821.386 48.472  55.99353       66.35700 
1 1 1 13  -2  1  o 463.847 18.644  261.088   20.836  246.231   37.112  267.927   25.179  447.529 34.618  469.369 22.283  -21.84042      41.16965 
1 1 1 13  -2  2  o 643.287 25.161  503.606   39.000  523.225   47.800  464.537   67.454  654.527 30.332  611.968 45.993  42.55939       55.09430 
1 1 1 13  -2  3  o 305.260 16.295  113.112   11.966  113.112   11.966  0.0000    0.0000  305.260 16.295  ?       ?       0.000000       16.29515 
1 1 1 13  -2  4  o 335.720 16.102  136.723   13.013  133.538   21.192  138.651   16.487  330.332 26.803  337.596 20.322  -7.264709      33.63593 
1 1 1 13  -2  5  o 554.173 22.079  373.121   29.481  394.469   41.714  351.818   41.671  568.191 30.522  536.096 32.347  32.09424       44.47346 
1 1 1 13  -2  6  o 555.529 40.026  380.343   53.322  0.0000    0.0000  380.343   53.322  ?       ?       555.529 40.026  0.000000       40.02627 
1 1 1 13  -2  7  o 966.269 37.043  1144.16   86.254  1199.10   122.022 1089.29   121.943 982.387 51.630  934.810 54.265  47.57697       74.90251 
1 1 1 13  -2  8  o 271.492 13.086  89.337    8.5521  98.109    15.858  85.739    10.156  283.343 23.390  265.692 15.905  17.65057       28.28547 
1 1 1 13  -2  9  o 1020.13 56.677  1303.61   139.037 1303.61   139.037 0.0000    0.0000  1020.13 56.677  ?       ?       0.000000       56.67675 
1 1 1 13  -2  10 o 306.895 15.331  114.283   11.323  107.265   18.594  118.419   14.275  295.773 26.314  311.982 19.043  -16.20923      32.48206 
1 1 1 13  -2  11 o 266.267 13.735  86.010    8.7997  93.069    11.121  74.192    14.390  276.686 16.727  245.793 24.580  30.89313       29.73158 
1 1 1 13  -2  12 o 357.438 28.531  156.865   24.416  0.0000    0.0000  156.865   24.416  ?       ?       357.438 28.531  0.000000       28.53065 
1 1 1 13  -2  13 o 600.685 27.068  440.995   39.153  468.266   62.985  423.820   49.984  613.452 42.797  586.252 35.482  27.19995       55.59257 
1 1 1 13  -2  14 o 471.486 24.821  271.607   28.153  263.361   39.763  279.895   39.866  461.205 35.996  475.878 34.944  -14.67346      50.16779 
1 1 1 13  -2  15 o 388.377 20.362  183.835   19.026  186.658   21.723  174.544   39.418  390.817 23.127  371.640 44.838  19.17737       50.45144 
1 1 1 13  -2  16 o 686.923 50.111  598.914   82.531  598.914   82.531  0.0000    0.0000  686.923 50.111  ?       ?       0.000000       50.11051 
1 1 1 13  -2  17 o 47.338  18.337  1.7269    2.9877  1.5860    4.0527  1.8946    4.4219  52.408  21.025  55.256  22.031  -2.847702      30.45372 
1 1 1 13  -2  18 o 367.296 24.141  165.914   21.288  162.734   36.762  167.518   26.111  356.474 43.624  367.354 29.695  -10.87946      52.77123 
1 1 1 13  -2  19 o 397.587 22.171  194.192   21.197  164.724   28.580  230.225   31.603  362.185 33.049  429.719 30.664  -67.53384      45.08312 
1 1 1 13  -2  20 o 594.675 30.764  442.047   44.017  460.741   62.157  423.242   62.341  597.193 43.408  570.296 45.660  26.89752       63.00080 
1 1 1 13  -2  21 o 163.821 15.745  33.018    6.1508  33.067    8.3968  32.960    9.0352  162.527 21.961  161.754 23.852  0.7731018      32.42233 
1 1 1 13  -2  22 o 152.517 20.897  29.176    7.4923  29.176    7.4923  0.0000    0.0000  152.517 20.897  ?       ?       0.000000       20.89680 
1 1 1 13  -2  23 o 83.323  19.326  8.8920    3.8120  9.4996    4.6885  7.7069    6.5477  85.907  22.384  80.990  27.774  4.916374       35.67129 
1 1 1 13  -2  24 o 290.885 28.405  108.386   19.694  0.0000    0.0000  108.386   19.694  ?       ?       290.885 28.405  0.000000       28.40545 
1 1 1 13  -2  25 o 64.525  20.601  5.1132    3.6207  2.6168    4.1788  12.632    7.2520  55.914  21.679  98.084  28.764  -42.16975      36.01905 
1 1 1 13  -2  26 o 225.410 16.932  63.225    9.1468  43.572    11.968  90.828    14.184  181.999 28.145  267.721 22.142  -85.72202      35.81068 
1 1 1 13  -2  27 o 52.107  19.619  2.6099    3.3572  2.3831    3.6541  3.8379    8.5018  52.472  20.292  73.854  30.152  -21.38190      36.34451 
1 1 1 13  -2  28 o 180.368 18.040  41.108    7.7502  35.855    9.7015  50.373    12.884  164.935 25.159  193.974 28.351  -29.03970      37.90424 
1 1 1 13  -2  29 o 52.125  19.559  2.7063    3.3306  1.0477    3.9627  6.6969    6.1468  48.985  20.350  74.753  26.810  -25.76777      33.65889 
1 1 1 13  -1  0  o 579.347 21.150  407.664   29.533  421.385   38.881  388.952   45.405  587.801 27.475  563.246 33.543  24.55469       43.35845 
1 1 1 13  -1  1  o 1031.12 50.057  1321.13   124.239 1270.88   175.566 1371.54   175.835 995.005 73.607  1036.18 70.713  -41.17352      102.0705 
1 1 1 13  -1  2  o 1029.88 60.061  1333.79   148.685 1333.79   148.685 0.0000    0.0000  1029.88 60.061  ?       ?       0.000000       60.06090 
1 1 1 13  -1  3  f 823.140 29.376  826.338   58.285  854.800   76.836  787.768   89.447  834.273 38.250  797.485 46.662  36.78864       60.33618 
1 1 1 13  -1  4  o 795.690 30.589  772.743   58.652  802.038   71.253  711.179   103.292 808.757 36.587  752.974 57.250  55.78302       67.94250 
1 1 1 13  -1  5  o 562.551 31.402  387.002   42.478  0.0000    0.0000  387.002   42.478  ?       ?       562.551 31.402  0.000000       31.40154 
1 1 1 13  -1  6  o 897.938 35.009  986.716   75.748  1004.26   107.100 969.156   107.146 899.842 49.490  883.471 50.444  16.37061       70.66764 
1 1 1 13  -1  7  f 149.757 10.918  27.248    3.9202  31.881    5.6940  23.074    5.4054  161.668 14.751  137.062 16.678  24.60614       22.26565 
1 1 1 13  -1  8  o 402.458 23.466  197.305   22.702  197.305   22.702  0.0000    0.0000  402.458 23.466  ?       ?       0.000000       23.46645 
1 1 1 13  -1  9  o 137.091 12.649  22.919    4.1392  28.410    7.1053  20.099    5.0925  151.807 19.863  127.729 16.931  24.07771       26.09980 
1 1 1 13  -1  10 o 558.748 28.240  381.375   37.970  378.718   53.661  384.039   53.735  553.378 40.445  557.349 40.205  -3.971252      57.02863 
1 1 1 13  -1  11 o 1071.79 77.621  1499.77   199.488 0.0000    0.0000  1499.77   199.488 ?       ?       1071.79 77.621  0.000000       77.62087 
1 1 1 13  -1  12 o 839.031 37.127  867.509   75.019  865.825   119.843 868.594   96.198  824.392 60.639  833.889 47.986  -9.497131      77.32857 
1 1 1 13  -1  13 o 297.548 17.702  107.739   12.659  107.632   17.877  107.846   17.927  296.176 25.242  296.462 25.289  -0.2868958     35.73024 
1 1 1 13  -1  14 o 181.723 12.904  40.168    5.6246  41.588    7.1217  37.815    9.1696  184.535 16.148  174.943 22.211  9.591812       27.46045 
1 1 1 13  -1  15 o 544.972 40.846  370.803   53.349  370.803   53.349  0.0000    0.0000  544.972 40.846  ?       ?       0.000000       40.84573 
1 1 1 13  -1  16 o 524.940 27.095  338.265   34.222  356.575   48.411  319.977   48.382  534.890 37.731  505.594 39.962  29.29654       54.95977 
1 1 1 13  -1  17 o 219.790 18.596  59.179    9.7752  55.093    11.753  68.351    17.608  211.076 23.459  233.216 32.126  -22.13980      39.77955 
1 1 1 13  -1  18 o 318.350 27.035  125.584   20.582  0.0000    0.0000  125.584   20.582  ?       ?       318.350 27.035  0.000000       27.03537 
1 1 1 13  -1  19 o 458.459 24.270  259.166   26.767  250.765   37.720  267.687   37.991  445.755 35.339  461.162 34.370  -15.40747      49.29681 
1 1 1 13  -1  20 o 66.996  19.164  5.6237    3.2560  2.1263    4.3907  9.8969    4.8533  55.668  22.031  88.063  22.688  -32.39521      31.62472 
1 1 1 13  -1  21 o 419.795 33.236  224.264   33.410  224.264   33.410  0.0000    0.0000  419.795 33.236  ?       ?       0.000000       33.23612 
1 1 1 13  -1  22 o 275.484 20.278  94.062    13.392  87.536    16.068  108.903   24.232  263.687 25.561  289.237 35.442  -25.55014      43.69809 
1 1 1 13  -1  23 o 263.479 17.306  85.663    10.947  84.182    15.025  87.338    15.983  258.460 24.367  262.774 25.514  -4.314484      35.28078 
1 1 1 13  -1  24 o 82.675  25.801  8.6396    5.7092  0.0000    0.0000  8.6396    5.7092  ?       ?       82.675  25.801  0.000000       25.80109 
1 1 1 13  -1  25 o 116.195 16.146  16.937    4.4070  16.277    5.6087  18.002    7.1247  112.347 21.461  116.903 25.924  -4.556145      33.65429 
1 1 1 13  -1  26 o 193.450 16.363  46.626    7.5704  45.997    9.8488  47.534    11.835  189.851 21.888  190.785 26.402  -0.9344177     34.29467 
1 1 1 13  -1  27 o 211.492 22.983  57.645    11.546  57.645    11.546  0.0000    0.0000  211.492 22.983  ?       ?       0.000000       22.98307 
1 1 1 13  -1  28 o 118.828 17.502  18.011    4.8707  16.795    5.9476  20.487    8.4872  112.761 22.635  121.910 29.218  -9.148865      36.95981 
1 1 1 13  -1  29 o 218.997 31.917  66.699    16.379  0.0000    0.0000  66.699    16.379  ?       ?       218.997 31.917  0.000000       31.91667 
1 1 1 13  0   0  o 44.399  16.518  1.8116    2.3654  1.7542    3.0459  1.8988    3.7544  47.850  18.521  52.117  20.450  -4.267658      27.59037 
1 1 1 13  0   1  o 1649.33 97.555  3634.88   386.719 3634.88   386.719 0.0000    0.0000  1649.33 97.555  ?       ?       0.000000       97.55546 
1 1 1 13  0   2  o 641.574 24.736  500.880   38.243  502.385   54.019  499.368   54.147  639.959 35.098  637.972 35.293  1.986328       49.77418 
1 1 1 13  0   3  o 603.505 23.932  442.992   34.800  458.516   49.185  427.431   49.244  611.840 33.424  590.338 34.705  21.50226       48.18354 
1 1 1 13  0   4  o 326.880 20.476  130.042   16.078  0.0000    0.0000  130.042   16.078  ?       ?       326.880 20.476  0.000000       20.47619 
1 1 1 13  0   5  o 301.953 12.012  110.395   8.7391  113.519   11.412  105.967   13.589  305.896 15.503  295.116 19.177  10.77972       24.65974 
1 1 1 13  0   6  o 584.151 22.773  414.685   32.055  425.583   38.762  391.106   57.014  590.943 27.242  562.651 42.282  28.29242       50.29805 
1 1 1 13  0   7  o 214.917 15.495  56.182    7.9857  56.182    7.9857  0.0000    0.0000  214.917 15.495  ?       ?       0.000000       15.49477 
1 1 1 13  0   8  o 545.879 31.855  364.830   41.799  356.994   51.034  380.800   72.853  537.916 39.575  550.039 55.626  -12.12372      68.26678 
1 1 1 13  0   9  f 647.916 25.361  511.246   39.594  489.168   70.107  521.585   47.977  627.201 46.633  653.167 30.509  -25.96527      55.72673 
1 1 1 13  0   10 o 414.030 25.562  209.364   25.427  203.309   44.368  212.325   31.027  402.619 46.499  415.800 31.134  -13.18127      55.95954 
1 1 1 13  0   11 o 669.962 47.927  560.954   77.007  0.0000    0.0000  560.954   77.007  ?       ?       669.962 47.927  0.000000       47.92695 
1 1 1 13  0   12 o 706.133 35.160  613.917   59.751  623.375   84.472  604.446   84.530  704.620 49.981  693.323 50.854  11.29712       71.30370 
1 1 1 13  0   13 o 565.132 25.630  390.157   34.878  412.628   56.194  376.078   44.482  576.120 40.663  552.495 33.506  23.62506       52.68899 
1 1 1 13  0   14 o 202.003 21.290  50.162    10.227  50.162    10.227  0.0000    0.0000  202.003 21.290  ?       ?       0.000000       21.29036 
1 1 1 13  0   15 o 751.577 37.557  701.087   67.932  683.171   96.031  719.032   96.108  730.710 54.836  750.838 53.367  -20.12793      76.51829 
1 1 1 13  0   16 o 142.171 13.978  24.732    4.7357  26.009    6.4616  23.249    6.9610  145.055 18.900  136.448 21.870  8.607254       28.90499 
1 1 1 13  0   17 o 542.141 40.464  370.767   52.580  0.0000    0.0000  370.767   52.580  ?       ?       542.141 40.464  0.000000       40.46416 
1 1 1 13  0   18 o 49.735  18.063  2.4767    2.8010  -0.0198   3.6451  6.0762    4.3769  44.874  19.126  71.075  22.646  -26.20084      29.64163 
1 1 1 13  0   19 o 143.695 15.090  25.388    5.1568  26.930    7.3310  23.877    7.2552  146.779 21.310  137.745 22.600  9.033264       31.06273 
1 1 1 13  0   20 o 102.661 22.161  13.452    5.3315  13.452    5.3315  0.0000    0.0000  102.661 22.161  ?       ?       0.000000       22.16127 
1 1 1 13  0   21 o 453.433 24.572  256.035   26.798  265.804   37.746  246.107   38.053  455.299 34.598  436.644 36.430  18.65524       50.24081 
1 1 1 13  0   22 o 174.801 17.913  37.919    7.4526  38.059    12.332  37.839    9.3540  170.725 31.063  173.135 22.943  -2.410522      38.61738 
1 1 1 13  0   23 o 441.779 37.351  258.039   39.464  0.0000    0.0000  258.039   39.464  ?       ?       441.779 37.351  0.000000       37.35082 
1 1 1 13  0   24 o 114.989 16.501  16.594    4.4498  17.092    5.5674  15.714    7.4041  115.559 20.717  108.920 28.003  6.638702       34.83297 
1 1 1 13  0   25 o 177.492 15.936  39.160    6.7560  40.342    8.8240  37.485    10.503  178.376 20.885  169.437 26.546  8.938980       33.77703 
1 1 1 13  0   26 o 135.655 20.767  23.644    6.5853  23.644    6.5853  0.0000    0.0000  135.655 20.767  ?       ?       0.000000       20.76745 
1 1 1 13  0   27 o 339.896 21.129  147.053   17.252  147.073   23.020  147.027   26.059  332.553 28.961  327.637 33.412  4.916290       44.21638 
1 1 1 13  0   28 o 108.300 28.452  16.215    7.5341  0.0000    0.0000  16.215    7.5341  ?       ?       108.300 28.452  0.000000       28.45177 
1 1 1 13  0   29 o 179.664 28.621  44.083    11.998  0.0000    0.0000  44.083    11.998  ?       ?       179.664 28.621  0.000000       28.62140 
1 1 1 13  1   0  o 631.541 35.488  489.624   53.891  489.624   53.891  0.0000    0.0000  631.541 35.488  ?       ?       0.000000       35.48843 
1 1 1 13  1   1  o 1327.11 51.728  2191.23   165.417 2143.66   288.907 2214.43   201.761 1268.93 94.996  1324.42 63.284  -55.48608      114.1448 
1 1 1 13  1   2  f 1097.78 39.630  1481.05   104.859 1450.85   160.559 1503.52   138.468 1072.66 62.268  1098.87 52.345  -26.21338      81.34669 
1 1 1 13  1   3  o 777.457 43.454  746.289   81.237  0.0000    0.0000  746.289   81.237  ?       ?       777.457 43.454  0.000000       43.45401 
1 1 1 13  1   4  o 746.164 29.001  678.922   52.144  689.517   73.670  668.286   73.816  748.260 40.937  736.344 41.693  11.91528       58.43084 
1 1 1 13  1   5  o 827.648 35.666  839.114   71.097  840.550   91.146  836.881   113.623 824.405 45.977  816.875 57.991  7.530762       74.00597 
1 1 1 13  1   6  f 181.022 10.015  39.718    4.3598  41.031    5.1092  36.199    8.3623  183.878 11.568  171.582 20.599  12.29645       23.62443 
1 1 1 13  1   7  o 665.312 37.312  543.827   59.692  543.827   59.692  0.0000    0.0000  665.312 37.312  ?       ?       0.000000       37.31226 
1 1 1 13  1   8  o 161.897 10.201  31.801    3.9667  29.733    4.6275  37.534    7.7029  156.324 12.362  175.035 18.508  -18.71107      22.25710 
1 1 1 13  1   9  o 216.918 12.294  57.084    6.4117  55.734    10.296  57.938    8.1945  213.411 20.225  218.206 15.659  -4.795120      25.57852 
1 1 1 13  1   10 o 966.085 46.068  1159.90   107.137 0.0000    0.0000  1159.90   107.137 ?       ?       966.085 46.068  0.000000       46.06784 
1 1 1 13  1   11 o 1412.84 55.438  2515.63   188.729 2425.65   329.928 2559.39   230.092 1318.86 104.472 1410.53 67.766  -91.67847      124.5257 
1 1 1 13  1   12 o 163.141 13.904  32.451    5.4242  30.849    7.6527  34.068    7.6895  158.070 20.538  166.409 19.510  -8.338242      28.32782 
1 1 1 13  1   13 o 490.805 36.274  298.381   42.678  298.381   42.678  0.0000    0.0000  490.805 36.274  ?       ?       0.000000       36.27389 
1 1 1 13  1   14 o 828.153 41.133  854.237   81.982  826.357   115.883 882.172   115.998 800.430 60.413  828.910 58.337  -28.48065      83.98211 
1 1 1 13  1   15 o 410.011 22.172  205.454   21.866  218.067   30.838  192.702   31.008  420.153 30.612  394.127 32.887  26.02560       44.92948 
1 1 1 13  1   16 o 381.746 29.956  180.499   27.387  0.0000    0.0000  180.499   27.387  ?       ?       381.746 29.956  0.000000       29.95556 
1 1 1 13  1   17 o 143.492 14.081  25.222    4.8151  26.012    6.6999  24.379    6.9249  144.764 19.679  139.759 21.187  5.005310       28.91645 
1 1 1 13  1   18 o 621.448 31.757  482.213   47.487  489.090   67.094  475.310   67.220  615.314 45.487  605.828 46.310  9.486084       64.91288 
1 1 1 13  1   19 o 317.256 26.467  125.428   20.087  125.428   20.087  0.0000    0.0000  317.256 26.467  ?       ?       0.000000       26.46675 
1 1 1 13  1   20 o 298.008 17.912  109.080   12.827  111.493   18.085  106.637   18.197  298.779 25.310  291.848 26.101  6.931519       36.35766 
1 1 1 13  1   21 o 371.865 20.883  171.225   18.673  176.911   26.215  165.369   26.604  373.545 29.303  360.131 30.897  13.41397       42.58291 
1 1 1 13  1   22 o 73.797  24.317  6.5699    5.0222  0.0000    0.0000  6.5699    5.0222  ?       ?       73.797  24.317  0.000000       24.31743 
1 1 1 13  1   23 o 101.134 15.857  12.846    3.7446  15.988    4.7891  7.9048    6.0065  112.453 18.267  80.364  26.599  32.08871       32.26707 
1 1 1 13  1   24 o 293.267 18.315  106.997   12.903  101.670   17.532  113.292   19.057  281.606 26.084  296.846 26.882  -15.23950      37.45724 
1 1 1 13  1   25 o 157.472 20.318  31.542    7.5446  31.542    7.5446  0.0000    0.0000  157.472 20.318  ?       ?       0.000000       20.31813 
1 1 1 13  1   26 o 132.007 15.620  21.865    4.8819  18.401    6.0366  28.414    8.2996  118.813 21.850  147.258 24.184  -28.44582      32.59259 
1 1 1 13  1   27 o 107.628 16.156  14.710    4.0686  13.885    4.9254  16.481    7.2189  103.058 20.518  109.963 27.315  -6.904961      34.16245 
1 1 1 13  1   28 o 300.736 33.624  126.764   23.995  0.0000    0.0000  126.764   23.995  ?       ?       300.736 33.624  0.000000       33.62350 
1 1 1 13  2   0  o 867.861 33.618  921.737   70.303  922.643   85.472  919.842   123.613 865.417 41.026  854.232 60.327  11.18567       72.95529 
1 1 1 13  2   1  o 647.013 23.375  508.957   36.453  508.397   55.878  509.372   48.097  643.496 36.113  645.552 30.951  -2.055847      47.56136 
1 1 1 13  2   2  o 720.419 39.061  638.409   67.683  0.0000    0.0000  638.409   67.683  ?       ?       720.419 39.061  0.000000       39.06113 
1 1 1 13  2   3  o 268.612 11.131  87.358    7.2029  86.761    10.951  87.814    9.5623  267.148 17.069  269.006 14.781  -1.858002      22.57906 
1 1 1 13  2   4  o 467.220 18.549  264.855   20.881  253.563   37.090  270.095   25.266  454.377 34.059  471.301 22.268  -16.92395      40.69244 
1 1 1 13  2   5  o 112.593 10.164  15.444    2.7332  21.879    5.2084  12.998    3.2108  133.431 16.521  102.834 13.240  30.59750       21.17156 
1 1 1 13  2   6  o 726.563 51.480  658.063   89.715  658.063   89.715  0.0000    0.0000  726.563 51.480  ?       ?       0.000000       51.47954 
1 1 1 13  2   7  o 509.036 20.256  314.697   24.843  308.637   35.039  320.824   35.229  502.500 29.005  512.446 28.589  -9.946259      40.72636 
1 1 1 13  2   8  o 349.929 16.604  148.621   13.988  152.122   22.695  146.477   17.762  352.507 26.870  346.776 21.319  5.730957       34.30025 
1 1 1 13  2   9  o 660.152 31.567  533.850   50.164  0.0000    0.0000  533.850   50.164  ?       ?       660.152 31.567  0.000000       31.56672 
1 1 1 13  2   10 o 631.265 24.788  485.777   37.704  481.177   66.771  487.930   45.684  621.455 44.805  631.218 30.064  -9.763306      53.95678 
1 1 1 13  2   11 o 978.963 42.621  1189.39   100.491 1211.02   160.101 1175.33   129.087 966.792 69.048  963.898 55.709  2.894104       88.71893 
1 1 1 13  2   12 o 675.974 48.499  574.279   78.623  574.279   78.623  0.0000    0.0000  675.974 48.499  ?       ?       0.000000       48.49918 
1 1 1 13  2   13 o 373.953 20.283  170.463   18.243  167.120   25.677  173.870   25.924  368.363 29.109  375.853 28.788  -7.490021      40.94062 
1 1 1 13  2   14 o 236.427 15.565  68.069    8.8347  66.693    12.405  69.485    12.585  232.935 22.332  237.833 22.174  -4.897827      31.47082 
1 1 1 13  2   15 o 355.277 28.703  155.969   24.410  0.0000    0.0000  155.969   24.410  ?       ?       355.277 28.703  0.000000       28.70323 
1 1 1 13  2   16 o 551.860 28.436  375.943   37.758  377.717   53.302  374.156   53.493  546.936 40.658  544.125 41.023  2.810730       57.75805 
1 1 1 13  2   17 o 224.770 15.115  61.668    8.1544  63.949    11.443  59.315    11.623  227.749 21.050  218.988 22.295  8.760834       30.66218 
1 1 1 13  2   18 o 600.589 45.314  468.342   65.220  468.342   65.220  0.0000    0.0000  600.589 45.314  ?       ?       0.000000       45.31439 
1 1 1 13  2   19 o 201.523 15.002  49.736    7.2464  49.641    10.196  49.832    10.301  199.847 21.468  200.186 21.659  -0.3391876     30.49526 
1 1 1 13  2   20 o 277.279 17.222  94.484    11.472  99.767    16.091  89.024    16.359  282.726 23.794  266.203 25.777  16.52274       35.07998 
1 1 1 13  2   21 o 227.816 23.032  65.127    12.494  0.0000    0.0000  65.127    12.494  ?       ?       227.816 23.032  0.000000       23.03207 
1 1 1 13  2   22 o 209.812 15.230  54.207    7.6621  54.544    10.428  53.811    11.296  208.653 20.986  206.465 23.054  2.188156       31.17550 
1 1 1 13  2   23 o 164.007 14.543  33.230    5.6988  34.473    7.4977  31.530    8.7697  165.737 19.086  156.723 23.936  9.014542       30.61377 
1 1 1 13  2   24 o 262.488 35.708  93.523    22.043  93.523    22.043  0.0000    0.0000  262.488 35.708  ?       ?       0.000000       35.70849 
1 1 1 13  2   25 o 105.551 27.913  15.034    7.2206  0.0000    0.0000  15.034    7.2206  ?       ?       105.551 27.913  0.000000       27.91255 
1 1 1 13  2   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  2   27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  2   28 o 77.172  34.683  -1.5230   13.492  0.0000    0.0000  -1.5230   13.492  ?       ?       77.172  34.683  0.000000       34.68327 
1 1 1 13  3   0  o 637.440 30.849  496.625   47.334  473.084   66.524  520.764   67.364  617.847 44.905  648.978 43.242  -31.13141      62.34038 
1 1 1 13  3   1  o 334.662 26.547  137.044   21.273  0.0000    0.0000  137.044   21.273  ?       ?       334.662 26.547  0.000000       26.54665 
1 1 1 13  3   2  o 635.877 24.472  491.872   37.499  473.510   64.612  501.198   46.048  618.737 43.532  640.690 29.852  -21.95306      52.78407 
1 1 1 13  3   3  o 686.264 26.555  573.508   43.913  557.253   77.221  581.277   53.385  669.841 48.071  689.508 32.159  -19.66699      57.83560 
1 1 1 13  3   4  o 657.126 25.457  525.529   40.309  535.194   56.869  515.769   57.144  660.546 35.795  648.159 36.668  12.38702       51.24244 
1 1 1 13  3   5  o 539.740 29.881  356.043   38.784  356.043   38.784  0.0000    0.0000  539.740 29.881  ?       ?       0.000000       29.88053 
1 1 1 13  3   6  o 810.916 31.599  803.709   61.744  792.197   87.200  815.285   87.439  799.877 45.341  811.727 44.792  -11.84924      63.73536 
1 1 1 13  3   7  o 133.884 12.437  21.863    3.9741  23.464    5.3408  19.876    5.9488  138.255 16.315  126.476 20.158  11.77938       25.93328 
1 1 1 13  3   8  o 584.936 32.146  419.541   45.222  0.0000    0.0000  419.541   45.222  ?       ?       584.936 32.146  0.000000       32.14638 
1 1 1 13  3   9  o 615.234 26.521  462.056   39.300  457.027   62.847  465.286   50.362  606.333 43.216  615.181 34.042  -8.848145      55.01372 
1 1 1 13  3   10 o 546.864 27.776  365.889   36.552  354.582   51.496  377.368   51.891  534.435 40.207  551.793 39.208  -17.35889      56.15869 
1 1 1 13  3   11 o 620.110 35.259  474.406   52.568  474.406   52.568  0.0000    0.0000  620.110 35.259  ?       ?       0.000000       35.25880 
1 1 1 13  3   12 o 184.482 13.618  41.430    6.0225  40.285    8.3592  42.666    8.6844  181.104 19.422  186.410 19.589  -5.305984      27.58525 
1 1 1 13  3   13 o 683.307 33.822  576.554   55.622  549.156   78.499  604.178   78.824  658.318 49.760  692.120 47.460  -33.80145      68.76417 
1 1 1 13  3   14 o 636.993 46.216  513.253   70.590  0.0000    0.0000  513.253   70.590  ?       ?       636.993 46.216  0.000000       46.21627 
1 1 1 13  3   15 o 365.436 20.074  163.204   17.642  159.095   24.837  167.388   25.064  358.432 28.948  367.868 28.442  -9.436707      40.58245 
1 1 1 13  3   16 o 497.625 25.849  305.238   30.948  340.533   43.664  269.608   43.871  521.341 34.892  461.073 39.801  60.26871       52.93003 
1 1 1 13  3   17 o 84.472  14.324  8.9069    2.8169  11.340    3.9901  6.4898    3.9773  94.883  18.078  72.220  21.334  22.66291       27.96407 
1 1 1 13  3   18 o 82.510  20.005  8.6712    3.9433  8.6712    3.9433  0.0000    0.0000  82.510  20.005  ?       ?       0.000000       20.00532 
1 1 1 13  3   19 o 372.984 20.396  171.560   18.296  178.326   25.705  164.613   26.047  376.568 28.486  360.842 30.175  15.72540       41.49670 
1 1 1 13  3   20 o 211.775 30.134  57.717    14.973  0.0000    0.0000  57.717    14.973  ?       ?       211.775 30.134  0.000000       30.13430 
1 1 1 13  3   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  3   22 o 226.127 21.323  64.210    11.503  64.210    11.503  0.0000    0.0000  226.127 21.323  ?       ?       0.000000       21.32312 
1 1 1 13  3   23 o 41.519  16.542  1.1341    2.4912  1.1341    2.4912  0.0000    0.0000  41.519  16.542  ?       ?       0.000000       16.54211 
1 1 1 13  3   24 o 186.952 14.307  43.252    6.4085  38.577    8.3494  49.956    9.9979  174.367 20.208  198.219 21.222  -23.85159      29.30399 
1 1 1 13  3   25 o 309.876 23.141  123.275   17.187  138.934   27.452  113.181   22.041  315.516 36.725  289.099 32.121  26.41727       48.79009 
1 1 1 13  3   26 f 65.054  22.458  5.0645    4.2835  0.0000    0.0000  5.0645    4.2835  ?       ?       65.054  22.458  0.000000       22.45817 
1 1 1 13  3   27 o 96.639  25.129  12.685    5.9168  0.0000    0.0000  12.685    5.9168  ?       ?       96.639  25.129  0.000000       25.12868 
1 1 1 13  4   0  o 457.017 20.289  253.719   22.330  230.667   51.373  259.089   24.794  428.619 50.622  461.535 22.318  -32.91611      55.32312 
1 1 1 13  4   1  o 458.044 34.182  257.746   37.527  0.0000    0.0000  257.746   37.527  ?       ?       458.044 34.182  0.000000       34.18226 
1 1 1 13  4   2  o 126.269 11.092  19.419    3.3471  23.835    5.2434  16.382    4.3483  139.443 15.857  115.240 16.065  24.20338       22.57271 
1 1 1 13  4   3  o 737.323 30.021  663.516   53.328  641.068   75.105  686.341   75.732  720.437 43.382  745.964 42.224  -25.52759      60.53836 
1 1 1 13  4   4  o 1155.95 65.308  1691.38   181.518 1691.38   181.518 0.0000    0.0000  1155.95 65.308  ?       ?       0.000000       65.30843 
1 1 1 13  4   5  o 283.149 14.286  97.244    9.7339  100.521   15.566  95.139    12.473  286.874 22.660  279.593 18.585  7.280487       29.30602 
1 1 1 13  4   6  o 627.922 27.491  481.062   41.574  493.047   53.007  461.907   67.016  633.707 34.780  609.514 45.879  24.19250       57.57191 
1 1 1 13  4   7  o 346.694 27.354  147.326   22.710  0.0000    0.0000  147.326   22.710  ?       ?       346.694 27.354  0.000000       27.35424 
1 1 1 13  4   8  o 267.087 13.341  86.529    8.5750  103.542   13.297  74.418    11.219  291.564 18.994  246.984 18.961  44.57961       26.83841 
1 1 1 13  4   9  o 27.115  11.828  -0.3079   1.4582  1.0967    1.7572  -3.4136   2.6130  36.834  14.117  28.736  13.684  8.098223       19.66058 
1 1 1 13  4   10 o 89.265  16.755  9.9718    3.4782  10.010    4.0512  9.8633    6.7842  89.108  19.384  90.168  28.123  -1.059746      34.15645 
1 1 1 13  4   11 o 371.602 28.287  169.784   25.186  169.784   25.186  0.0000    0.0000  371.602 28.287  ?       ?       0.000000       28.28664 
1 1 1 13  4   12 o 703.584 34.577  611.548   58.554  584.866   82.546  638.571   83.071  679.182 50.708  711.138 48.679  -31.95563      70.29197 
1 1 1 13  4   13 o 961.276 56.289  1188.05   130.062 1197.22   225.491 1183.48   159.216 899.621 105.845 943.432 70.411  -43.81128      127.1254 
1 1 1 13  4   14 o 205.835 21.054  52.174    10.315  0.0000    0.0000  52.174    10.315  ?       ?       205.835 21.054  0.000000       21.05365 
1 1 1 13  4   15 o 383.509 20.996  180.129   19.366  193.971   27.218  165.938   27.560  395.605 28.693  364.719 31.611  30.88638       42.69147 
1 1 1 13  4   16 o 125.076 13.679  19.217    4.0632  20.044    5.7680  18.402    5.7246  126.698 19.480  121.117 20.295  5.580925       28.13109 
1 1 1 13  4   17 o 434.761 33.707  238.790   35.103  238.790   35.103  0.0000    0.0000  434.761 33.707  ?       ?       0.000000       33.70697 
1 1 1 13  4   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  4   19 o 157.376 19.801  30.938    7.3571  35.331    9.5272  24.447    11.580  167.010 24.345  135.632 35.097  31.37794       42.71368 
1 1 1 13  4   20 o 396.284 32.235  202.199   30.573  0.0000    0.0000  202.199   30.573  ?       ?       396.284 32.235  0.000000       32.23450 
1 1 1 13  4   21 o 243.011 16.022  72.808    9.3477  81.263    12.842  63.280    13.633  254.913 21.054  222.752 25.829  32.16051       33.32290 
1 1 1 13  4   22 o 159.792 13.569  31.477    5.1850  30.065    6.7946  33.444    8.0230  154.750 18.556  162.514 20.935  -7.764099      27.97490 
1 1 1 13  4   23 o 317.036 25.643  129.212   19.459  129.212   19.459  0.0000    0.0000  317.036 25.643  ?       ?       0.000000       25.64254 
1 1 1 13  4   24 o 85.542  13.963  9.2316    2.7842  10.232    3.4436  7.3427    4.7310  89.477  16.551  75.625  23.469  13.85202       28.71787 
1 1 1 13  4   25 f 40.489  16.604  0.7852    2.5925  0.0000    0.0000  0.7852    2.5925  ?       ?       40.489  16.604  0.000000       16.60412 
1 1 1 13  4   26 o 106.838 25.626  15.511    6.5246  0.0000    0.0000  15.511    6.5246  ?       ?       106.838 25.626  0.000000       25.62603 
1 1 1 13  5   0  f 251.150 18.630  76.834    11.216  0.0000    0.0000  76.834    11.216  ?       ?       251.150 18.630  0.000000       18.62989 
1 1 1 13  5   1  f 541.822 21.532  356.666   28.109  359.305   39.354  353.917   40.163  542.156 30.186  537.865 31.062  4.290894       43.31287 
1 1 1 13  5   2  o 415.910 16.647  209.761   16.682  205.572   23.040  214.378   24.185  410.828 23.325  419.457 23.982  -8.629181      33.45473 
1 1 1 13  5   3  o 647.572 36.181  514.966   56.340  514.966   56.340  0.0000    0.0000  647.572 36.181  ?       ?       0.000000       36.18076 
1 1 1 13  5   4  o 546.334 23.929  363.326   31.485  383.068   49.955  350.316   40.553  557.750 37.314  534.797 31.550  22.95288       48.86397 
1 1 1 13  5   5  o 288.824 16.213  101.327   11.260  99.890    15.391  102.981   16.515  285.941 22.476  290.154 23.784  -4.213318      32.72421 
1 1 1 13  5   6  o 120.337 18.277  17.948    5.1431  0.0000    0.0000  17.948    5.1431  ?       ?       120.337 18.277  0.000000       18.27709 
1 1 1 13  5   7  o 170.179 10.419  35.141    4.2601  38.653    6.8956  32.972    5.4177  177.898 16.234  164.492 13.769  13.40672       21.28658 
1 1 1 13  5   8  o 163.887 12.382  32.677    4.8629  31.362    6.4585  34.399    7.3895  159.969 16.982  167.382 18.600  -7.412750      25.18650 
1 1 1 13  5   9  o 393.374 17.990  188.093   17.040  189.929   26.959  186.871   21.989  393.241 28.592  391.160 23.392  2.081146       36.94164 
1 1 1 13  5   10 o 491.336 36.261  299.090   42.710  299.090   42.710  0.0000    0.0000  491.336 36.261  ?       ?       0.000000       36.26117 
1 1 1 13  5   11 o 526.964 26.051  339.979   33.040  323.585   46.052  357.369   47.431  510.179 37.655  536.604 36.835  -26.42566      52.67556 
1 1 1 13  5   12 o 283.854 19.915  98.475    13.561  104.445   23.204  95.378    16.712  289.127 33.884  278.310 25.144  10.81650       42.19427 
1 1 1 13  5   13 o 159.108 21.016  31.371    7.8754  0.0000    0.0000  31.371    7.8754  ?       ?       159.108 21.016  0.000000       21.01565 
1 1 1 13  5   14 o 144.135 12.989  25.387    4.4715  26.779    5.8773  23.474    6.8901  147.481 16.806  137.048 21.534  10.43372       27.31584 
1 1 1 13  5   15 o 444.349 23.451  242.924   25.068  245.536   34.818  240.112   36.123  442.795 32.803  437.012 34.518  5.782928       47.61844 
1 1 1 13  5   16 o 462.637 54.161  287.397   59.349  287.397   59.349  0.0000    0.0000  462.637 54.161  ?       ?       0.000000       54.16051 
1 1 1 13  5   17 o 247.735 28.444  77.417    16.704  77.417    16.704  0.0000    0.0000  247.735 28.444  ?       ?       0.000000       28.44366 
1 1 1 13  5   18 o 217.993 14.655  58.211    7.6677  58.450    10.202  57.901    11.624  217.190 19.670  215.245 22.710  1.945099       30.04460 
1 1 1 13  5   19 o 405.964 33.144  212.423   32.201  0.0000    0.0000  212.423   32.201  ?       ?       405.964 33.144  0.000000       33.14361 
1 1 1 13  5   20 o 148.373 12.299  27.011    4.3659  24.069    5.5185  31.933    7.1380  139.002 16.784  159.798 18.866  -20.79605      25.25094 
1 1 1 13  5   21 o 195.085 13.723  46.800    6.4221  47.116    8.1453  46.282    10.441  194.632 17.522  190.843 23.132  3.789108       29.01933 
1 1 1 13  5   22 o 118.592 18.747  17.873    5.1892  17.873    5.1892  0.0000    0.0000  118.592 18.747  ?       ?       0.000000       18.74693 
1 1 1 13  5   23 o 223.398 39.764  70.908    20.660  0.0000    0.0000  70.908    20.660  ?       ?       223.398 39.764  0.000000       39.76412 
1 1 1 13  5   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  5   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  5   26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  6   0  o 415.331 17.129  209.243   17.139  203.825   23.309  215.621   25.288  408.996 23.707  420.483 25.024  -11.48663      34.47078 
1 1 1 13  6   1  o 297.384 14.183  107.232   10.153  107.668   13.529  106.669   15.363  297.473 18.936  295.723 21.669  1.750275       28.77690 
1 1 1 13  6   2  o 1040.99 58.837  1362.92   147.266 1362.92   147.266 0.0000    0.0000  1040.99 58.837  ?       ?       0.000000       58.83664 
1 1 1 13  6   3  o 723.354 28.390  638.513   49.482  638.318   69.459  638.715   70.511  719.382 40.153  719.370 40.767  0.1123047E-01  57.22015 
1 1 1 13  6   4  o 330.706 16.161  132.752   12.864  136.154   19.941  130.327   16.835  333.674 24.935  326.975 21.444  6.699402       32.88769 
1 1 1 13  6   5  f 652.049 36.721  523.692   57.573  0.0000    0.0000  523.692   57.573  ?       ?       652.049 36.721  0.000000       36.72128 
1 1 1 13  6   6  o 756.159 42.535  709.323   77.336  0.0000    0.0000  709.323   77.336  ?       ?       756.159 42.535  0.000000       42.53476 
1 1 1 13  6   7  o 337.268 16.508  138.175   13.401  145.633   16.553  123.985   22.831  345.791 19.912  317.033 30.193  28.75751       36.16773 
1 1 1 13  6   8  o 568.474 28.174  395.737   38.546  392.025   53.607  399.710   55.464  561.849 39.778  566.948 40.794  -5.098816      56.97770 
1 1 1 13  6   9  o 594.892 43.085  442.095   61.460  442.095   61.460  0.0000    0.0000  594.892 43.085  ?       ?       0.000000       43.08514 
1 1 1 13  6   10 o 44.371  14.886  2.2331    1.8800  0.4868    2.1229  8.5798    4.0471  36.465  14.997  82.396  20.443  -45.93033      25.35455 
1 1 1 13  6   11 o 471.850 22.878  272.072   25.984  249.370   35.679  297.712   37.918  448.653 33.175  490.775 32.180  -42.12198      46.21781 
1 1 1 13  6   12 o 360.967 29.523  161.241   25.503  0.0000    0.0000  161.241   25.503  ?       ?       360.967 29.523  0.000000       29.52281 
1 1 1 13  6   13 o 276.644 16.758  93.365    11.140  91.294    14.748  96.118    17.000  272.366 22.632  278.806 25.539  -6.439697      34.12453 
1 1 1 13  6   14 o 213.117 14.722  55.433    7.5283  54.473    9.7319  56.863    11.880  210.411 19.375  214.123 23.359  -3.711945      30.34867 
1 1 1 13  6   15 o 128.187 28.428  21.139    8.5670  21.139    8.5670  0.0000    0.0000  128.187 28.428  ?       ?       0.000000       28.42790 
1 1 1 13  6   16 f 132.683 20.097  22.051    6.2362  22.051    6.2362  0.0000    0.0000  132.683 20.097  ?       ?       0.000000       20.09657 
1 1 1 13  6   17 o 133.356 15.496  21.988    4.8963  22.026    5.2830  21.759    13.037  133.198 16.802  128.684 38.775  4.514374       42.25855 
1 1 1 13  6   18 o 125.554 24.097  20.236    7.0387  0.0000    0.0000  20.236    7.0387  ?       ?       125.554 24.097  0.000000       24.09729 
1 1 1 13  6   19 o 335.183 18.600  138.932   14.993  130.862   19.670  150.120   23.161  321.911 25.518  343.279 28.195  -21.36765      38.02772 
1 1 1 13  6   20 o 79.851  16.459  8.1213    3.0673  7.1651    3.1588  23.918    12.840  74.750  17.767  132.055 38.144  -57.30563      42.07870 
1 1 1 13  6   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  6   25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   0  o 267.656 18.680  87.242    11.995  94.398    14.280  70.090    22.108  278.098 21.434  235.647 40.308  42.45091       45.65237 
1 1 1 13  7   1  o 394.653 23.247  189.849   22.051  189.849   22.051  0.0000    0.0000  394.653 23.247  ?       ?       0.000000       23.24652 
1 1 1 13  7   2  o 410.275 20.435  204.718   20.177  207.946   23.121  194.408   41.317  413.049 23.281  394.389 44.150  18.66028       49.91196 
1 1 1 13  7   3  o 629.002 35.628  486.732   53.882  470.837   64.351  524.016   98.557  615.759 43.569  639.389 64.738  -23.63049      78.03404 
1 1 1 13  7   4  o 301.299 20.684  110.717   14.954  111.945   24.754  110.011   18.765  300.213 34.798  299.405 26.225  0.8084412      43.57347 
1 1 1 13  7   5  o 258.112 24.867  81.846    15.304  0.0000    0.0000  81.846    15.304  ?       ?       258.112 24.867  0.000000       24.86679 
1 1 1 13  7   6  o 245.011 13.136  72.854    7.7415  74.210    9.2658  69.721    14.088  247.016 15.617  237.991 24.887  9.024734       29.38166 
1 1 1 13  7   7  o 946.249 47.407  1120.82   107.955 1159.81   151.243 1080.31   154.142 946.456 66.616  909.398 70.765  37.05865       97.18708 
1 1 1 13  7   8  o 599.829 41.965  448.814   60.387  448.814   60.387  0.0000    0.0000  599.829 41.965  ?       ?       0.000000       41.96472 
1 1 1 13  7   9  o 776.818 38.291  748.933   71.590  751.587   99.636  746.100   102.932 767.885 54.091  763.442 56.241  4.443298       78.03165 
1 1 1 13  7   10 o 247.551 15.276  74.586    9.0851  68.744    11.581  83.935    14.650  236.825 20.455  261.289 23.474  -24.46399      31.13604 
1 1 1 13  7   11 o 84.739  23.980  9.0050    5.1255  0.0000    0.0000  9.0050    5.1255  ?       ?       84.739  23.980  0.000000       23.98034 
1 1 1 13  7   12 o 372.677 20.860  169.981   18.694  166.909   24.791  174.031   28.461  367.221 28.179  373.761 31.844  -6.539246      42.52176 
1 1 1 13  7   13 o 783.522 39.827  776.957   75.091  782.927   104.171 770.500   108.340 768.906 56.512  759.038 59.599  9.867981       82.13199 
1 1 1 13  7   14 o 127.364 27.252  20.796    8.1264  20.796    8.1264  0.0000    0.0000  127.364 27.252  ?       ?       0.000000       27.25212 
1 1 1 13  7   15 o 392.001 42.105  199.986   39.224  199.986   39.224  0.0000    0.0000  392.001 42.105  ?       ?       0.000000       42.10505 
1 1 1 13  7   16 o 224.933 16.168  62.105    8.7213  59.694    10.736  66.784    14.955  219.392 20.507  229.839 27.497  -10.44754      34.30165 
1 1 1 13  7   17 f 263.303 36.498  90.928    22.578  0.0000    0.0000  90.928    22.578  ?       ?       263.303 36.498  0.000000       36.49775 
1 1 1 13  7   18 o 50.843  15.959  3.1390    2.1810  3.2976    2.6076  2.7696    3.9789  52.978  17.525  55.831  21.280  -2.852711      27.56800 
1 1 1 13  7   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   0  o 266.915 19.599  86.869    12.541  83.639    13.782  102.422   30.242  261.527 22.033  284.354 45.593  -22.82736      50.63791 
1 1 1 13  8   1  o 228.378 19.791  63.741    10.804  63.741    10.804  0.0000    0.0000  228.378 19.791  ?       ?       0.000000       19.79062 
1 1 1 13  8   2  o 62.503  13.677  4.9118    2.0064  4.8483    2.3949  5.0613    3.6745  62.096  15.906  65.217  20.746  -3.120750      26.14156 
1 1 1 13  8   3  o 314.363 17.764  120.192   13.427  124.915   14.461  90.659    36.163  320.360 18.780  263.142 58.445  57.21890       61.38822 
1 1 1 13  8   4  f 94.874  21.469  11.370    4.8022  0.0000    0.0000  11.370    4.8022  ?       ?       94.874  21.469  0.000000       21.46881 
1 1 1 13  8   5  o 542.618 28.010  360.545   36.570  365.745   50.063  354.597   53.547  543.159 38.426  533.452 41.914  9.706970       56.86240 
1 1 1 13  8   6  o 655.082 28.942  525.847   45.660  537.787   71.299  517.547   59.450  655.498 45.333  646.297 38.273  9.200989       59.32841 
1 1 1 13  8   7  o 292.563 22.960  104.855   16.087  104.855   16.087  0.0000    0.0000  292.563 22.960  ?       ?       0.000000       22.96045 
1 1 1 13  8   8  o 591.061 26.006  427.631   37.019  389.921   57.171  454.858   48.578  557.765 42.783  606.980 33.277  -49.21429      54.20103 
1 1 1 13  8   9  o 397.323 21.501  192.836   20.547  181.579   27.247  207.679   31.287  383.465 29.662  409.554 31.894  -26.08887      43.55520 
1 1 1 13  8   10 o 164.575 24.653  33.829    9.4939  0.0000    0.0000  33.829    9.4939  ?       ?       164.575 24.653  0.000000       24.65256 
1 1 1 13  8   11 o 271.177 16.952  89.749    11.043  91.810    14.091  86.468    17.778  273.384 21.523  263.560 28.386  9.823639       35.62305 
1 1 1 13  8   12 o 182.492 14.478  40.696    6.3263  41.443    7.8191  39.279    10.765  183.594 17.867  176.891 25.980  6.703903       31.53084 
1 1 1 13  8   13 o 654.844 50.637  564.681   79.433  564.681   79.433  0.0000    0.0000  654.844 50.637  ?       ?       0.000000       50.63660 
1 1 1 13  8   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   15 o 117.501 13.838  17.035    3.8504  16.651    4.4993  18.084    7.4422  115.607 16.596  118.301 26.694  -2.693474      31.43239 
1 1 1 13  8   16 o 210.804 29.096  56.925    14.413  0.0000    0.0000  56.925    14.413  ?       ?       210.804 29.096  0.000000       29.09616 
1 1 1 13  8   17 o 405.211 25.049  206.352   24.385  205.970   31.670  206.907   38.217  399.002 33.177  393.320 40.841  5.681580       52.61827 
1 1 1 13  8   18 o 228.946 69.166  87.780    41.445  0.0000    0.0000  87.780    41.445  ?       ?       228.946 69.166  0.000000       69.16602 
1 1 1 13  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  8   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   0  o 274.980 23.559  92.625    15.490  92.625    15.490  0.0000    0.0000  274.980 23.559  ?       ?       0.000000       23.55938 
1 1 1 13  9   1  o 115.709 10.563  16.321    2.9183  17.978    4.6463  15.242    3.7504  120.723 16.363  111.305 14.286  9.418182       21.72130 
1 1 1 13  9   2  o 526.915 23.638  338.523   29.993  333.606   46.766  341.959   39.091  519.138 37.568  527.758 30.814  -8.619507      48.58869 
1 1 1 13  9   3  o 459.039 30.415  258.968   33.517  0.0000    0.0000  258.968   33.517  ?       ?       459.039 30.415  0.000000       30.41498 
1 1 1 13  9   4  f 317.464 18.618  122.727   14.207  116.298   18.386  132.253   22.380  307.923 24.946  327.727 28.571  -19.80429      37.92904 
1 1 1 13  9   5  o 352.158 20.101  151.168   17.019  143.223   17.890  226.810   55.203  342.461 21.751  419.822 55.849  -77.36029      59.93515 
1 1 1 13  9   6  o 157.937 16.419  30.572    6.1693  30.572    6.1693  0.0000    0.0000  157.937 16.419  ?       ?       0.000000       16.41902 
1 1 1 13  9   7  o 218.569 18.493  58.438    9.6671  59.046    10.170  52.742    31.133  219.569 19.384  200.486 59.806  19.08229       62.86846 
1 1 1 13  9   8  o 354.694 20.184  153.596   17.213  144.649   22.348  166.645   26.989  342.575 27.245  366.856 30.755  -24.28052      41.08770 
1 1 1 13  9   9  o 328.322 32.802  134.488   25.653  0.0000    0.0000  134.488   25.653  ?       ?       328.322 32.802  0.000000       32.80186 
1 1 1 13  9   10 o 223.130 15.216  60.732    8.1478  58.576    10.134  64.675    13.702  218.392 19.423  228.276 25.287  -9.884552      31.88530 
1 1 1 13  9   11 o 232.618 16.034  66.121    8.9496  64.750    11.204  68.539    14.876  229.308 20.453  234.382 26.769  -5.073380      33.68814 
1 1 1 13  9   12 o 247.791 20.728  75.698    12.286  75.698    12.286  0.0000    0.0000  247.791 20.728  ?       ?       0.000000       20.72772 
1 1 1 13  9   13 o 319.802 19.906  125.810   15.293  134.022   19.633  113.141   24.385  328.395 24.950  297.629 34.580  30.76572       42.64133 
1 1 1 13  9   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   15 o 63.093  21.810  4.4945    4.0403  0.0000    0.0000  4.4945    4.0403  ?       ?       63.093  21.810  0.000000       21.80986 
1 1 1 13  9   16 o 196.758 19.114  48.166    8.9653  48.362    12.408  47.952    12.969  194.300 27.194  192.836 28.732  1.464462       39.56090 
1 1 1 13  9   17 o 425.944 26.385  229.993   26.999  237.680   36.041  220.162   40.758  425.046 35.445  401.758 42.673  23.28781       55.47382 
1 1 1 13  9   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  9   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  0  o 286.817 15.561  99.950    10.735  92.158    16.741  105.392   13.990  273.811 25.622  293.965 19.828  -20.15393      32.39853 
1 1 1 13  10  1  o 386.820 16.748  181.729   15.603  169.847   21.112  196.031   23.163  372.803 23.578  400.515 24.066  -27.71210      33.69057 
1 1 1 13  10  2  o 192.853 15.158  45.332    7.0008  0.0000    0.0000  45.332    7.0008  ?       ?       192.853 15.158  0.000000       15.15810 
1 1 1 13  10  3  o 176.795 11.019  37.951    4.6798  37.045    7.5669  38.512    5.9553  173.764 18.313  177.790 13.987  -4.025970      23.04315 
1 1 1 13  10  4  o 709.106 27.996  616.007   47.834  612.552   65.706  619.904   69.772  702.354 38.902  705.407 41.148  -3.053406      56.62633 
1 1 1 13  10  5  o 743.439 52.832  703.696   94.206  703.696   94.206  0.0000    0.0000  743.439 52.832  ?       ?       0.000000       52.83155 
1 1 1 13  10  6  o 392.191 18.291  187.269   17.271  187.615   20.895  186.522   30.685  391.771 22.182  387.688 33.101  4.083527       39.84607 
1 1 1 13  10  7  o 328.541 18.931  131.703   14.952  131.182   15.711  136.706   48.692  327.694 19.953  317.694 65.657  10.00000       68.62184 
1 1 1 13  10  8  f 376.120 33.435  176.509   30.044  0.0000    0.0000  176.509   30.044  ?       ?       376.120 33.435  0.000000       33.43501 
1 1 1 13  10  9  o 86.394  14.087  9.2883    2.8371  7.2631    3.4099  13.844    5.1143  75.733  18.750  104.670 20.970  -28.93603      28.13043 
1 1 1 13  10  10 o 167.403 14.035  34.266    5.6200  31.899    6.9927  38.583    9.4450  160.726 18.349  176.005 22.760  -15.27864      29.23571 
1 1 1 13  10  11 o 402.851 22.456  199.911   21.754  192.610   28.338  210.386   33.945  392.266 30.154  407.698 34.820  -15.43118      46.06196 
1 1 1 13  10  12 o 307.054 24.991  117.317   18.366  117.317   18.366  0.0000    0.0000  307.054 24.991  ?       ?       0.000000       24.99092 
1 1 1 13  10  13 o 467.978 26.380  273.505   29.684  272.340   39.128  275.085   45.562  460.875 35.438  458.201 41.642  2.673859       54.67983 
1 1 1 13  10  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  15 o 244.762 17.420  73.978    10.227  79.536    13.108  65.333    16.348  252.299 21.732  224.557 30.979  27.74129       37.84150 
1 1 1 13  10  16 o 99.323  14.918  12.341    3.4666  12.234    4.2243  12.561    6.0665  98.039  18.526  98.090  25.414  -0.5091095E-01 31.44979 
1 1 1 13  10  17 o 169.996 20.390  36.453    8.2013  27.992    11.434  45.420    11.770  143.653 33.574  187.330 26.788  -43.67746      42.95125 
1 1 1 13  10  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  10  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  11  0  o 966.229 44.191  1164.61   102.812 1198.36   161.321 1141.53   133.418 956.989 70.315  944.975 58.772  12.01410       91.64209 
1 1 1 13  11  1  o 250.841 17.814  76.731    10.718  0.0000    0.0000  76.731    10.718  ?       ?       250.841 17.814  0.000000       17.81398 
1 1 1 13  11  2  o 388.168 18.971  183.437   17.724  183.429   27.780  183.442   23.019  385.710 30.070  387.025 24.765  -1.315216      38.95531 
1 1 1 13  11  3  o 615.208 25.019  462.755   37.083  430.642   63.058  479.732   45.848  585.186 44.979  624.495 30.502  -39.30829      54.34569 
1 1 1 13  11  4  o 505.396 36.855  317.837   44.660  317.837   44.660  0.0000    0.0000  505.396 36.855  ?       ?       0.000000       36.85521 
1 1 1 13  11  5  o 301.504 15.605  110.569   11.320  111.357   13.211  108.390   21.958  302.172 18.194  295.168 31.290  7.003845       36.19485 
1 1 1 13  11  6  o 234.859 16.998  67.356    9.5729  56.464    12.371  83.613    15.114  213.524 24.437  260.386 24.324  -46.86134      34.47941 
1 1 1 13  11  7  o 505.347 53.521  333.065   64.306  0.0000    0.0000  333.065   64.306  ?       ?       505.347 53.521  0.000000       53.52082 
1 1 1 13  11  8  o 536.667 33.706  360.055   43.451  360.507   68.988  359.757   55.940  522.064 55.589  530.051 44.114  -7.987244      70.96654 
1 1 1 13  11  9  o 102.654 19.685  13.297    4.7011  13.050    4.7417  27.522    35.990  101.611 20.041  162.645 63.464  -61.03455      66.55328 
1 1 1 13  11  10 o 180.633 14.656  39.944    6.3367  39.937    7.9843  39.956    10.416  179.844 18.660  178.376 24.861  1.468796       31.08448 
1 1 1 13  11  11 o 146.554 18.953  26.720    6.5489  26.720    6.5489  0.0000    0.0000  146.554 18.953  ?       ?       0.000000       18.95271 
1 1 1 13  11  12 o 198.749 15.412  48.490    7.3371  42.913    9.1026  58.834    12.397  185.633 20.661  216.627 24.112  -30.99403      31.75317 
1 1 1 13  11  13 o 114.397 17.953  16.436    4.7952  18.994    6.6420  13.651    6.9302  121.753 23.447  102.496 27.456  19.25688       36.10540 
1 1 1 13  11  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  11  15 o 199.640 18.478  49.609    8.8049  52.374    9.5870  34.709    22.256  204.781 19.632  155.445 51.190  49.33656       54.82527 
1 1 1 13  11  16 o 76.186  15.095  7.3683    2.6782  5.5348    3.2426  11.304    4.7508  66.063  19.195  93.357  21.520  -27.29410      28.83634 
1 1 1 13  11  17 o 88.935  25.085  10.370    5.6179  10.370    5.6179  0.0000    0.0000  88.935  25.085  ?       ?       0.000000       25.08451 
1 1 1 13  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  11  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  12  0  o 288.204 27.418  102.481   18.847  0.0000    0.0000  102.481   18.847  ?       ?       288.204 27.418  0.000000       27.41763 
1 1 1 13  12  1  o 725.175 36.897  652.268   64.386  632.001   88.198  675.390   94.209  704.438 52.232  726.991 54.063  -22.55243      75.17320 
1 1 1 13  12  2  o 546.267 28.331  366.724   37.236  346.249   50.003  392.214   55.792  526.298 39.645  559.357 41.612  -33.05902      57.47436 
1 1 1 13  12  3  o 304.050 26.541  114.018   19.287  114.018   19.287  0.0000    0.0000  304.050 26.541  ?       ?       0.000000       26.54070 
1 1 1 13  12  4  f 400.425 30.386  198.530   29.156  198.530   29.156  0.0000    0.0000  400.425 30.386  ?       ?       0.000000       30.38636 
1 1 1 13  12  5  o 183.005 12.644  40.774    5.5518  41.195    6.8360  39.959    9.5153  183.551 15.573  179.514 22.445  4.037415       27.31830 
1 1 1 13  12  6  o 394.493 30.201  193.482   28.545  177.694   46.923  202.756   35.964  366.215 54.751  400.754 37.612  -34.53986      66.42525 
1 1 1 13  12  7  o 166.363 21.224  34.385    8.3307  0.0000    0.0000  34.385    8.3307  ?       ?       166.363 21.224  0.000000       21.22443 
1 1 1 13  12  8  o 127.077 14.712  19.891    4.4302  21.134    6.5535  18.846    6.0119  129.623 21.708  122.369 21.113  7.254364       30.28193 
1 1 1 13  12  9  o 361.397 21.371  160.884   18.563  159.984   24.776  162.036   28.028  357.421 28.961  357.922 32.800  -0.5012817     43.75533 
1 1 1 13  12  10 o 470.466 35.487  282.742   40.010  282.742   40.010  0.0000    0.0000  470.466 35.487  ?       ?       0.000000       35.48698 
1 1 1 13  12  11 o 267.506 17.501  88.020    11.241  93.084    14.736  80.972    17.384  273.494 22.517  252.429 29.054  21.06512       36.75793 
1 1 1 13  12  12 o 190.473 15.584  44.666    7.1036  42.972    9.1518  47.233    11.267  185.392 20.806  193.165 24.726  -7.772263      32.31467 
1 1 1 13  12  13 o 172.660 24.273  37.926    9.8391  0.0000    0.0000  37.926    9.8391  ?       ?       172.660 24.273  0.000000       24.27331 
1 1 1 13  12  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  12  15 o 362.325 25.171  166.953   21.881  166.869   25.194  167.211   44.145  359.028 29.321  330.654 57.379  28.37344       64.43687 
1 1 1 13  12  16 o 195.555 20.186  48.272    9.3933  48.272    9.3933  0.0000    0.0000  195.555 20.186  ?       ?       0.000000       20.18598 
1 1 1 13  12  17 o 173.345 19.879  38.145    8.1688  36.060    11.499  40.270    11.606  163.472 30.251  173.855 28.649  -10.38297      41.66393 
1 1 1 13  12  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  12  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  13  0  f 232.740 13.948  65.875    7.8012  59.019    13.280  69.488    9.6399  218.230 25.698  238.666 16.838  -20.43535      30.72285 
1 1 1 13  13  1  o 391.235 20.155  186.827   18.973  193.729   23.440  173.714   32.310  397.368 24.553  372.578 36.383  24.79031       43.89284 
1 1 1 13  13  2  o 601.947 27.068  445.398   39.236  451.916   48.798  433.478   65.990  603.419 33.630  583.241 47.270  20.17786       58.01197 
1 1 1 13  13  3  o 260.930 24.257  84.039    15.106  84.039    15.106  0.0000    0.0000  260.930 24.257  ?       ?       0.000000       24.25697 
1 1 1 13  13  4  o 453.358 26.025  253.327   28.365  270.021   38.389  233.255   42.094  464.559 34.474  428.364 41.211  36.19522       53.72937 
1 1 1 13  13  5  o 475.595 25.653  279.052   29.345  293.943   39.797  261.306   43.444  484.131 34.270  453.196 40.121  30.93530       52.76502 
1 1 1 13  13  6  o 141.804 20.587  25.095    6.8420  0.0000    0.0000  25.095    6.8420  ?       ?       141.804 20.587  0.000000       20.58653 
1 1 1 13  13  7  o 332.381 19.535  135.622   15.606  144.121   21.089  125.334   23.203  340.585 25.841  315.557 30.851  25.02792       40.24347 
1 1 1 13  13  8  o 109.201 15.300  14.802    3.9231  14.130    6.6062  15.169    4.8759  104.762 26.192  109.793 19.088  -5.031044      32.40909 
1 1 1 13  13  9  o 188.923 22.446  44.626    10.038  44.626    10.038  0.0000    0.0000  188.923 22.446  ?       ?       0.000000       22.44601 
1 1 1 13  13  10 o 112.298 14.060  15.608    3.7285  15.107    5.6929  15.984    4.9339  108.597 22.456  112.628 18.808  -4.030495      29.29152 
1 1 1 13  13  11 o 219.670 29.279  62.002    15.141  73.670    17.810  31.580    28.758  238.556 31.708  154.660 57.585  83.89633       65.73722 
1 1 1 13  13  12 o 140.370 48.356  26.638    19.855  0.0000    0.0000  26.638    19.855  ?       ?       140.370 48.356  0.000000       48.35620 
1 1 1 13  13  13 o 93.545  15.930  11.035    3.4688  9.8480    4.5055  12.763    5.4354  87.229  21.528  99.086  23.143  -11.85619      31.60732 
1 1 1 13  13  14 o 247.515 20.523  76.891    12.154  75.771    19.338  77.623    15.625  237.647 34.731  245.475 26.800  -7.827881      43.86891 
1 1 1 13  13  15 o 182.612 19.763  42.098    8.5741  42.098    8.5741  0.0000    0.0000  182.612 19.763  ?       ?       0.000000       19.76267 
1 1 1 13  13  16 o 114.059 15.899  16.392    4.2591  20.485    6.5703  13.426    5.5935  125.420 22.527  100.807 23.430  24.61278       32.50285 
1 1 1 13  13  17 o 149.362 20.686  28.670    7.2592  30.138    9.3519  26.444    11.514  150.333 26.747  136.511 34.828  13.82204       43.91415 
1 1 1 13  13  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  13  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  14  0  o 208.034 16.349  52.889    8.1452  48.584    10.913  58.303    12.239  198.053 23.267  217.093 23.738  -19.04021      33.23898 
1 1 1 13  14  1  o 342.185 20.793  143.386   17.096  135.436   24.143  151.382   24.212  329.759 30.678  349.341 28.968  -19.58157      42.19337 
1 1 1 13  14  2  o 506.406 39.548  324.352   47.967  324.352   47.967  0.0000    0.0000  506.406 39.548  ?       ?       0.000000       39.54760 
1 1 1 13  14  3  o 216.221 15.131  57.087    7.8485  61.593    10.410  51.153    11.947  223.825 19.458  202.563 24.957  21.26265       31.64599 
1 1 1 13  14  4  o 814.611 44.819  854.828   87.804  877.638   98.779  768.955   191.663 818.945 50.202  647.763 127.099 171.1819       136.6546 
1 1 1 13  14  5  o 220.275 23.872  60.393    12.492  0.0000    0.0000  60.393    12.492  ?       ?       220.275 23.872  0.000000       23.87152 
1 1 1 13  14  6  o 404.321 21.493  201.370   20.904  205.198   25.932  194.268   35.324  406.014 26.602  388.914 38.111  17.09998       46.47678 
1 1 1 13  14  7  o 162.263 15.172  32.366    5.8748  35.437    9.1307  30.196    7.6742  167.970 23.130  155.384 20.994  12.58591       31.23642 
1 1 1 13  14  8  o 457.803 35.849  269.906   39.307  269.906   39.307  0.0000    0.0000  457.803 35.849  ?       ?       0.000000       35.84947 
1 1 1 13  14  9  o 227.530 17.855  63.935    9.7295  65.093    13.317  62.609    14.249  227.321 24.660  221.923 27.161  5.398468       36.68579 
1 1 1 13  14  10 o 207.271 16.411  53.004    8.1449  51.148    11.528  54.854    11.509  201.059 24.237  208.676 23.239  -7.617172      33.57826 
1 1 1 13  14  11 o 202.010 25.194  51.988    12.021  0.0000    0.0000  51.988    12.021  ?       ?       202.010 25.194  0.000000       25.19372 
1 1 1 13  14  12 o 127.519 14.725  20.191    4.4502  13.589    6.2423  27.014    6.3461  101.787 25.467  146.760 18.308  -44.97308      31.36492 
1 1 1 13  14  13 o 104.928 14.017  13.730    3.4621  9.9949    4.8228  17.701    4.9730  87.553  22.647  118.311 17.975  -30.75848      28.91386 
1 1 1 13  14  14 o 222.661 21.696  62.957    11.515  62.957    11.515  0.0000    0.0000  222.661 21.696  ?       ?       0.000000       21.69640 
1 1 1 13  14  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  14  16 o 103.267 13.691  13.360    3.3294  14.052    4.4024  12.435    5.0887  104.632 18.082  97.041  22.203  7.591240       28.63420 
1 1 1 13  14  17 o 72.658  20.015  6.9110    3.6226  0.0000    0.0000  6.9110    3.6226  ?       ?       72.658  20.015  0.000000       20.01493 
1 1 1 13  14  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  15  0  o 326.751 21.876  131.211   17.157  143.740   24.105  118.345   24.426  339.599 29.699  306.543 33.553  33.05606       44.80915 
1 1 1 13  15  1  o 417.673 37.219  221.044   37.138  221.044   37.138  0.0000    0.0000  417.673 37.219  ?       ?       0.000000       37.21931 
1 1 1 13  15  2  o 55.845  19.025  3.5169    3.0713  4.3156    7.0282  3.3284    3.4146  72.627  28.127  56.184  20.001  16.44321       34.51351 
1 1 1 13  15  3  o 550.029 25.057  374.044   33.185  391.297   58.064  365.674   40.441  549.253 44.160  540.374 31.131  8.879150       54.03003 
1 1 1 13  15  4  o 256.291 27.257  82.375    16.607  0.0000    0.0000  82.375    16.607  ?       ?       256.291 27.257  0.000000       27.25662 
1 1 1 13  15  5  o 390.912 21.497  188.574   20.209  179.714   25.154  204.709   33.943  378.880 27.691  400.022 35.516  -21.14209      45.03468 
1 1 1 13  15  6  o 130.204 16.355  21.030    5.0281  24.578    9.1739  19.507    6.0114  137.775 28.521  124.311 20.762  13.46327       35.27739 
1 1 1 13  15  7  o 295.715 29.170  111.124   20.554  111.124   20.554  0.0000    0.0000  295.715 29.170  ?       ?       0.000000       29.16981 
1 1 1 13  15  8  o 376.352 22.813  176.664   20.631  163.439   29.095  190.038   29.258  354.793 34.398  384.698 31.786  -29.90494      46.83591 
1 1 1 13  15  9  o 315.206 19.738  123.293   14.945  130.613   21.152  115.996   21.118  320.382 27.616  300.744 29.462  19.63849       40.38179 
1 1 1 13  15  10 o 85.796  17.823  9.3994    3.5710  0.0000    0.0000  9.3994    3.5710  ?       ?       85.796  17.823  0.000000       17.82299 
1 1 1 13  15  11 o 224.309 16.476  62.308    8.8600  54.355    12.578  70.140    12.482  205.621 25.912  235.725 22.194  -30.10429      34.11782 
1 1 1 13  15  12 o 346.904 21.021  151.224   17.523  137.430   24.609  165.410   24.956  322.431 32.038  356.454 29.257  -34.02377      43.38654 
1 1 1 13  15  13 o 233.243 22.764  69.476    12.656  69.476    12.656  0.0000    0.0000  233.243 22.764  ?       ?       0.000000       22.76435 
1 1 1 13  15  14 o 39.931  15.174  1.4244    2.0192  -0.0971   2.8991  2.8579    2.8139  39.335  16.917  51.030  18.158  -11.69477      24.81704 
1 1 1 13  15  15 o 114.106 36.143  18.411    11.163  0.0000    0.0000  18.411    11.163  ?       ?       114.106 36.143  0.000000       36.14266 
1 1 1 13  15  16 o 36.806  15.968  -0.2605   2.6282  0.0000    0.0000  -0.2605   2.6282  ?       ?       36.806  15.968  0.000000       15.96839 
1 1 1 13  15  17 o 69.342  19.818  6.2809    3.4835  0.0000    0.0000  6.2809    3.4835  ?       ?       69.342  19.818  0.000000       19.81814 
1 1 1 13  16  0  f 278.493 21.641  95.694    14.436  95.694    14.436  0.0000    0.0000  278.493 21.641  ?       ?       0.000000       21.64081 
1 1 1 13  16  1  o 216.865 15.447  57.553    8.0343  54.345    10.316  62.498    12.809  209.570 20.657  223.956 24.068  -14.38609      31.71750 
1 1 1 13  16  2  o 81.893  19.371  8.5389    3.7693  11.149    7.9192  7.7745    4.2860  95.127  30.477  78.369  21.841  16.75772       37.49496 
1 1 1 13  16  3  o 48.319  18.429  1.9977    2.9852  0.0000    0.0000  1.9977    2.9852  ?       ?       48.319  18.429  0.000000       18.42892 
1 1 1 13  16  4  o 154.424 13.898  29.272    5.1259  28.710    6.9862  29.929    7.5441  151.701 19.528  154.630 20.730  -2.929565      28.47945 
1 1 1 13  16  5  o 541.133 28.872  369.466   37.583  403.930   53.644  336.243   52.670  554.711 40.332  502.237 43.879  52.47318       59.59892 
1 1 1 13  16  6  o 337.106 31.514  145.878   25.351  145.878   25.351  0.0000    0.0000  337.106 31.514  ?       ?       0.000000       31.51405 
1 1 1 13  16  7  o 257.512 16.967  81.783    10.490  75.013    16.366  86.504    13.666  241.921 28.571  263.130 21.706  -21.20927      35.88107 
1 1 1 13  16  8  o 294.240 17.721  107.040   12.530  100.267   16.148  117.289   19.864  282.008 23.944  303.201 27.433  -21.19312      36.41275 
1 1 1 13  16  9  o 155.741 18.860  30.436    6.9471  0.0000    0.0000  30.436    6.9471  ?       ?       155.741 18.860  0.000000       18.86029 
1 1 1 13  16  10 o 217.353 16.602  58.607    8.6460  54.877    12.957  61.600    11.608  205.988 26.682  220.638 22.089  -14.65050      34.63836 
1 1 1 13  16  11 o 167.857 14.467  34.890    5.8055  32.618    9.0560  36.476    7.5643  158.654 24.426  170.255 18.711  -11.60170      30.76873 
1 1 1 13  16  12 o 175.650 23.172  39.797    9.5867  39.797    9.5867  0.0000    0.0000  175.650 23.172  ?       ?       0.000000       23.17156 
1 1 1 13  16  13 o 63.761  16.520  5.2405    2.5633  3.7443    4.3090  6.0600    3.1889  60.097  22.307  68.429  18.750  -8.331638      29.14051 
1 1 1 13  16  14 o 91.351  14.892  10.582    3.1712  9.6596    4.6461  11.387    4.3392  85.404  22.298  93.358  19.863  -7.954376      29.86157 
1 1 1 13  16  15 o 133.532 18.805  22.895    5.8946  0.0000    0.0000  22.895    5.8946  ?       ?       133.532 18.805  0.000000       18.80502 
1 1 1 13  16  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  17  0  o 81.483  19.324  8.4604    3.7435  4.4517    7.3020  9.8896    4.3601  73.641  28.628  87.994  20.846  -14.35291      35.41391 
1 1 1 13  17  1  o 460.978 21.255  262.200   23.592  256.064   33.535  268.212   33.195  450.064 31.054  461.369 29.964  -11.30493      43.15300 
1 1 1 13  17  2  o 215.466 25.687  58.546    13.099  0.0000    0.0000  58.546    13.099  ?       ?       215.466 25.687  0.000000       25.68715 
1 1 1 13  17  3  o 60.152  18.394  4.4606    2.9192  -8.0398   7.1245  6.9826    3.2001  48.437  22.929  73.982  18.074  -25.54504      29.19589 
1 1 1 13  17  4  o 238.271 18.704  70.291    10.673  72.327    18.277  69.237    13.148  235.767 33.014  234.785 23.511  0.9817505      40.53014 
1 1 1 13  17  5  o 345.122 23.351  149.143   19.341  149.143   19.341  0.0000    0.0000  345.122 23.351  ?       ?       0.000000       23.35053 
1 1 1 13  17  6  o 60.263  17.369  4.5720    2.6650  1.3888    6.5730  5.1982    2.9153  62.560  26.117  64.063  18.070  -1.503277      31.75905 
1 1 1 13  17  7  o 145.210 16.544  26.261    5.6965  15.515    9.6849  31.945    7.0438  108.504 33.563  159.728 18.615  -51.22321      38.37955 
1 1 1 13  17  8  o 166.708 21.193  35.209    8.3369  0.0000    0.0000  35.209    8.3369  ?       ?       166.708 21.193  0.000000       21.19260 
1 1 1 13  17  9  o 190.863 16.094  45.243    7.3469  51.477    11.658  41.137    9.4624  200.103 24.653  179.630 22.298  20.47237       33.24081 
1 1 1 13  17  10 o 241.031 17.826  72.598    10.299  64.345    15.608  78.964    13.708  220.067 30.170  248.638 23.100  -28.57077      37.99775 
1 1 1 13  17  11 o 75.965  24.618  7.3035    5.1571  7.3035    5.1571  0.0000    0.0000  75.965  24.618  ?       ?       0.000000       24.61761 
1 1 1 13  17  12 o 90.700  23.664  10.938    5.2355  9.0192    5.8929  18.128    11.407  83.148  26.250  113.532 36.597  -30.38426      45.03773 
1 1 1 13  17  13 o 51.972  16.528  3.3302    2.3324  3.7014    4.4334  3.1881    2.7427  60.148  22.566  52.321  17.974  7.827724       28.84996 
1 1 1 13  17  14 o 144.695 19.403  26.932    6.6072  0.0000    0.0000  26.932    6.6072  ?       ?       144.695 19.403  0.000000       19.40258 
1 1 1 13  18  0  o 154.570 15.161  29.449    5.5849  39.513    8.4602  21.676    7.4353  178.053 20.028  130.040 24.584  48.01282       31.70941 
1 1 1 13  18  1  o 204.010 23.249  52.325    11.247  0.0000    0.0000  52.325    11.247  ?       ?       204.010 23.249  0.000000       23.24877 
1 1 1 13  18  2  o 358.025 24.278  160.695   20.861  144.497   30.801  174.421   28.353  329.636 39.489  367.989 32.240  -38.35324      50.97798 
1 1 1 13  18  3  o 197.011 19.087  48.320    8.9649  43.627    14.258  51.388    11.529  181.442 33.793  201.441 24.189  -19.99831      41.55825 
1 1 1 13  18  4  o 138.696 31.745  25.629    10.399  25.629    10.399  0.0000    0.0000  138.696 31.745  ?       ?       0.000000       31.74483 
1 1 1 13  18  5  o 61.549  17.690  4.7847    2.7679  -7.1233   7.2341  6.8270    2.9959  49.909  23.466  73.013  17.269  -23.10385      29.13500 
1 1 1 13  18  6  o 430.455 23.448  233.725   24.276  234.642   31.280  232.337   38.494  424.877 30.701  413.991 38.972  10.88586       49.61277 
1 1 1 13  18  7  o 192.816 22.687  47.357    10.359  0.0000    0.0000  47.357    10.359  ?       ?       192.816 22.687  0.000000       22.68656 
1 1 1 13  18  8  f 238.844 17.793  71.221    10.186  64.371    14.804  77.379    14.037  221.509 28.331  245.802 23.959  -24.29282      37.10305 
1 1 1 13  18  9  o 60.837  17.371  4.7224    2.6776  2.5833    6.8094  5.1137    2.9121  65.557  26.900  63.242  18.135  2.314301       32.44168 
1 1 1 13  18  10 o 57.821  24.171  1.3609    5.6411  1.3609    5.6411  0.0000    0.0000  57.821  24.171  ?       ?       0.000000       24.17093 
1 1 1 13  18  11 o 53.801  16.642  3.6133    2.3811  -4.1768   5.3070  5.5769    2.6644  44.277  20.580  65.660  16.755  -21.38304      26.53811 
1 1 1 13  18  12 o 144.814 13.825  26.158    4.7749  26.120    8.2479  26.177    5.8561  139.698 25.390  143.615 17.234  -3.917007      30.68668 
1 1 1 13  18  13 o 68.706  18.011  6.1628    3.0233  0.0000    0.0000  6.1628    3.0233  ?       ?       68.706  18.011  0.000000       18.01064 
1 1 1 13  19  0  o 164.328 22.504  34.164    8.6936  0.0000    0.0000  34.164    8.6936  ?       ?       164.328 22.504  0.000000       22.50388 
1 1 1 13  19  1  o 336.161 18.548  139.809   14.995  148.059   19.410  127.598   23.615  343.450 23.552  313.969 31.583  29.48135       39.39742 
1 1 1 13  19  2  o 67.151  19.755  5.6890    3.4159  0.6185    8.2531  6.7372    3.7525  67.300  28.734  72.666  20.503  -5.366264      35.29915 
1 1 1 13  19  3  o 448.561 36.872  267.977   39.578  267.977   39.578  0.0000    0.0000  448.561 36.872  ?       ?       0.000000       36.87243 
1 1 1 13  19  4  o 339.401 24.530  146.193   19.964  148.210   27.682  144.008   28.819  333.683 34.877  326.866 37.180  6.816895       50.97835 
1 1 1 13  19  5  o 263.306 16.531  85.912    10.456  81.360    13.802  92.042    16.016  253.271 22.817  268.222 25.022  -14.95094      33.86381 
1 1 1 13  19  6  o 201.297 23.354  51.912    11.139  0.0000    0.0000  51.912    11.139  ?       ?       201.297 23.354  0.000000       23.35433 
1 1 1 13  19  7  o 107.070 16.330  14.500    4.0878  14.361    8.5880  14.541    4.6481  103.142 31.552  106.494 18.764  -3.352127      36.70960 
1 1 1 13  19  8  o 139.983 16.840  24.690    5.5770  22.735    10.219  25.519    6.6555  127.630 32.942  141.138 20.100  -13.50834      38.59032 
1 1 1 13  19  9  o 228.994 29.932  70.571    16.152  70.571    16.152  0.0000    0.0000  228.994 29.932  ?       ?       0.000000       29.93188 
1 1 1 13  19  10 o 113.882 16.522  16.482    4.4101  13.831    8.2871  17.529    5.2090  100.277 31.052  116.557 19.178  -16.28010      36.49634 
1 1 1 13  19  11 o 99.781  15.293  12.648    3.5668  11.664    7.0167  12.990    4.1418  92.582  28.556  100.345 17.746  -7.762932      33.62083 
1 1 1 13  19  12 o 141.548 19.382  25.812    6.4495  0.0000    0.0000  25.812    6.4495  ?       ?       141.548 19.382  0.000000       19.38153 
1 1 1 13  20  0  o 215.592 19.350  58.029    9.9643  68.443    16.887  52.465    12.342  228.514 31.442  202.307 25.860  26.20705       40.71033 
1 1 1 13  20  1  o 88.818  20.295  10.189    4.2563  18.636    9.3352  7.9719    4.7823  117.729 32.009  78.935  23.414  38.79324       39.65823 
1 1 1 13  20  2  o 106.596 27.428  15.073    7.0992  19.052    7.4139  -28.8228  24.626  120.250 26.274  84.073  40.550  36.17693       48.31783 
1 1 1 13  20  3  o 251.338 21.135  79.654    12.706  79.804    19.013  79.533    17.080  244.367 33.076  246.472 29.275  -2.105469      44.17068 
1 1 1 13  20  4  o 171.866 15.970  36.784    6.5507  32.478    9.0126  41.606    9.5378  158.219 24.376  180.351 22.386  -22.13144      33.09542 
1 1 1 13  20  5  o 231.728 25.795  69.780    14.187  0.0000    0.0000  69.780    14.187  ?       ?       231.728 25.795  0.000000       25.79486 
1 1 1 13  20  6  o 35.364  15.472  -0.4666   2.5114  1.5973    7.8307  -0.7032   2.6514  66.714  28.217  35.637  15.733  31.07686       32.30677 
1 1 1 13  20  7  o 85.307  18.259  9.4352    3.6470  11.933    8.3258  8.8421    4.0569  94.819  31.313  82.093  20.526  12.72607       37.44097 
1 1 1 13  20  8  o 56.660  24.013  0.8960    5.6905  5.4392    6.5473  -13.1349  11.506  72.020  27.334  59.025  28.273  12.99437       39.32578 
1 1 1 13  20  9  o 197.519 19.933  49.968    9.3753  38.222    14.305  58.811    12.412  161.233 37.466  211.254 24.810  -50.02074      44.93587 
1 1 1 13  20  10 o 45.804  17.164  2.0491    2.5632  10.404    5.6992  -0.0694   2.8698  87.802  25.429  39.066  16.817  48.73531       30.48639 
1 1 1 13  21  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  21  1  o 297.919 13.940  109.235   9.9983  116.172   16.349  105.090   12.637  302.669 22.535  290.287 18.122  12.38184       28.91800 
1 1 1 13  21  2  o 245.820 34.732  82.343    20.039  82.343    20.039  0.0000    0.0000  245.820 34.732  ?       ?       0.000000       34.73196 
1 1 1 13  21  3  o 69.404  20.900  6.1578    3.7885  3.2401    7.1941  7.2775    4.4566  68.466  27.817  75.146  22.676  -6.680054      35.88853 
1 1 1 13  21  4  o 147.472 21.248  28.009    7.3469  0.0000    0.0000  28.009    7.3469  ?       ?       147.472 21.248  0.000000       21.24779 
1 1 1 13  21  5  o 159.326 18.602  32.223    7.0206  24.299    12.637  35.761    8.4435  129.392 37.977  166.643 21.487  -37.25104      43.63419 
1 1 1 13  21  6  o 257.644 20.831  84.778    12.847  72.072    21.049  92.321    16.218  221.278 40.907  265.288 25.642  -44.00932      48.27913 
1 1 1 13  21  7  o 102.052 29.260  14.410    7.5818  13.197    8.8834  17.663    14.549  98.129  32.342  111.899 41.085  -13.77048      52.28760 
1 1 1 13  21  8  o 92.119  30.380  11.464    7.8377  11.464    7.8377  0.0000    0.0000  92.119  30.380  ?       ?       0.000000       30.37969 
1 1 1 13  22  0  o 179.678 16.823  40.404    7.2126  41.871    10.932  39.273    9.5982  178.699 26.110  174.321 23.397  4.378159       35.05877 
1 1 1 13  22  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 13  22  2  o 91.949  20.038  11.036    4.3222  19.069    9.7770  9.0854    4.8186  116.751 33.147  82.996  23.168  33.75526       40.44128 
1 1 1 13  22  3  o 234.466 25.663  72.079    14.290  46.345    58.453  73.715    14.737  156.595 71.108  236.730 26.224  -80.13466      75.78958 
1 1 1 13  22  4  o 234.528 26.489  72.757    14.736  0.0000    0.0000  72.757    14.736  ?       ?       234.528 26.489  0.000000       26.48879 
1 1 1 13  22  5  o 140.241 19.416  25.310    6.3976  17.335    12.214  28.325    7.5101  110.228 37.929  147.384 21.760  -37.15573      43.72791 
1 1 1 13  22  6  o 224.374 18.631  64.003    10.001  65.504    16.576  63.145    12.541  216.336 32.761  219.237 24.091  -2.901047      40.66545 
1 1 1 13  23  0  o 173.359 36.438  42.891    14.765  42.891    14.765  0.0000    0.0000  173.359 36.438  ?       ?       0.000000       36.43789 
1 1 1 13  23  1  o 136.565 20.732  24.121    6.6209  11.946    12.208  29.194    7.8805  98.524  37.340  149.661 22.507  -51.13673      43.59884 
1 1 1 13  23  2  o 78.887  36.363  -6.0550   16.063  0.0000    0.0000  -6.0550   16.063  ?       ?       78.887  36.363  0.000000       36.36268 
1 1 1 13  23  3  o 124.825 22.711  20.602    6.5920  0.0000    0.0000  20.602    6.5920  ?       ?       124.825 22.711  0.000000       22.71068 
1 1 1 13  23  4  o 70.094  22.219  6.3219    4.2179  -2.5602   9.4033  8.5591    4.7193  63.896  28.815  80.198  23.113  -16.30166      36.93954 
1 1 1 13  24  0  o 142.046 21.659  26.353    7.1929  19.914    13.455  28.930    8.5111  116.317 39.816  147.314 24.812  -30.99737      46.91408 
1 1 1 13  24  1  o 57.748  23.227  2.4757    4.9593  -4.5584   10.631  4.4323    5.6067  65.155  29.867  66.017  25.237  -0.8616714     39.10192 
1 1 1 13  24  2  o 127.235 25.175  21.831    7.4591  0.0000    0.0000  21.831    7.4591  ?       ?       127.235 25.175  0.000000       25.17461 
1 1 1 14  -26 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -26 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -25 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -24 0  o 314.259 21.511  124.714   16.222  115.483   22.929  133.964   22.954  293.955 32.872  319.177 30.145  -25.22144      44.60126 
1 1 1 14  -24 1  o 226.525 24.906  66.012    13.397  66.012    13.397  0.0000    0.0000  226.525 24.906  ?       ?       0.000000       24.90644 
1 1 1 14  -24 2  o 238.379 17.044  70.672    9.7440  76.128    13.730  65.135    13.831  244.273 23.573  224.500 25.999  19.77394       35.09509 
1 1 1 14  -24 3  o 77.813  27.021  7.2011    6.2050  7.9860    8.2000  6.1497    9.4913  84.213  30.857  82.489  32.471  1.723633       44.79373 
1 1 1 14  -24 4  o 139.748 33.601  26.657    11.196  0.0000    0.0000  26.657    11.196  ?       ?       139.748 33.601  0.000000       33.60096 
1 1 1 14  -24 5  o 197.741 15.844  48.433    7.5008  48.011    10.070  48.959    11.242  194.704 21.796  195.542 24.339  -0.8372803     32.67179 
1 1 1 14  -24 6  o 250.358 14.380  77.126    8.6551  67.276    11.949  88.000    12.554  230.961 21.683  265.316 19.741  -34.35490      29.32297 
1 1 1 14  -24 7  o 299.836 20.506  112.518   14.754  115.583   17.178  103.899   28.810  302.109 23.743  270.229 45.794  31.88013       51.58262 
1 1 1 14  -24 8  o 98.781  28.513  12.838    7.1767  6.1859    8.1862  34.931    14.919  79.650  30.483  158.180 39.252  -78.53028      49.69902 
1 1 1 14  -24 9  o 86.303  26.070  9.5879    5.8884  -1.5583   7.6980  25.307    9.1418  60.726  26.809  138.448 28.307  -77.72244      38.98678 
1 1 1 14  -24 10 o 108.295 32.626  15.594    9.2308  0.0000    0.0000  15.594    9.2308  ?       ?       108.295 32.626  0.000000       32.62560 
1 1 1 14  -24 11 o 124.755 23.911  20.184    6.9397  21.745    12.737  19.525    8.2760  125.949 38.404  121.174 28.729  4.774864       47.96080 
1 1 1 14  -24 12 o 109.970 25.769  15.909    6.7213  19.020    11.707  14.379    8.2090  118.616 36.935  104.186 30.617  14.43037       47.97495 
1 1 1 14  -24 13 o 269.422 16.806  89.871    10.877  87.595    19.195  90.948    13.201  258.178 31.443  269.439 20.446  -11.26044      37.50592 
1 1 1 14  -24 14 o 108.896 33.067  15.826    9.4558  15.826    9.4558  0.0000    0.0000  108.896 33.067  ?       ?       0.000000       33.06675 
1 1 1 14  -24 15 o 187.744 19.777  44.324    8.8295  48.213    12.078  39.859    12.941  192.908 26.643  172.424 32.273  20.48375       41.84983 
1 1 1 14  -24 16 o 267.990 16.351  88.913    10.529  91.219    13.459  85.277    16.903  269.378 20.857  256.565 27.729  12.81299       34.69772 
1 1 1 14  -24 17 o 247.902 27.458  79.694    16.159  0.0000    0.0000  79.694    16.159  ?       ?       247.902 27.458  0.000000       27.45849 
1 1 1 14  -24 18 o 268.551 16.064  89.340    10.368  65.597    14.983  111.149   14.360  223.892 28.355  297.558 20.108  -73.66595      34.76076 
1 1 1 14  -24 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -24 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -24 21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -24 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -23 0  o 166.889 26.563  36.331    10.344  36.331    10.344  0.0000    0.0000  166.889 26.563  ?       ?       0.000000       26.56265 
1 1 1 14  -23 1  o 184.371 16.100  42.185    7.0946  33.493    9.3469  53.998    10.897  161.035 24.840  206.398 22.218  -45.36229      33.32649 
1 1 1 14  -23 2  o 96.462  28.351  12.204    7.0386  12.161    9.5119  12.256    10.464  98.305  33.481  99.730  35.059  -1.424957      48.47810 
1 1 1 14  -23 3  o 121.397 35.510  20.008    11.065  0.0000    0.0000  20.008    11.065  ?       ?       121.397 35.510  0.000000       35.51018 
1 1 1 14  -23 4  o 165.449 19.969  34.460    7.8152  36.603    12.008  32.886    10.294  166.103 31.086  158.595 27.903  7.507538       41.77222 
1 1 1 14  -23 5  o 100.115 25.098  13.125    6.0541  3.7349    8.2881  23.867    8.8646  74.027  29.937  134.577 28.188  -60.55087      41.11931 
1 1 1 14  -23 6  o 144.404 22.640  26.638    7.6337  32.087    9.7626  18.065    12.246  157.259 26.666  116.773 37.943  40.48660       46.37559 
1 1 1 14  -23 7  o 130.029 32.449  22.705    10.153  22.705    10.153  0.0000    0.0000  130.029 32.449  ?       ?       0.000000       32.44859 
1 1 1 14  -23 8  o 225.544 17.573  63.063    9.4934  44.122    14.505  77.257    12.556  181.593 34.343  248.383 21.140  -66.78975      40.32756 
1 1 1 14  -23 9  o 176.215 19.355  38.864    8.0986  22.861    11.808  53.079    11.129  129.756 36.284  204.930 22.884  -75.17380      42.89770 
1 1 1 14  -23 10 o 218.831 32.085  62.862    16.448  0.0000    0.0000  62.862    16.448  ?       ?       218.831 32.085  0.000000       32.08546 
1 1 1 14  -23 11 o 385.686 23.702  187.094   21.963  194.565   31.271  179.820   30.855  385.385 33.957  369.511 35.005  15.87402       48.76883 
1 1 1 14  -23 12 o 146.588 24.886  27.697    8.4926  28.167    12.462  27.291    11.605  143.779 35.989  142.097 34.235  1.681824       49.67104 
1 1 1 14  -23 13 o 332.823 32.948  144.987   26.127  144.987   26.127  0.0000    0.0000  332.823 32.948  ?       ?       0.000000       32.94751 
1 1 1 14  -23 14 o 151.782 21.207  29.204    7.5591  45.256    12.557  20.081    9.4665  186.327 28.846  122.341 31.772  63.98626       42.91280 
1 1 1 14  -23 15 o 156.424 21.623  31.070    7.9478  31.574    10.916  30.502    11.595  154.282 30.388  150.558 32.827  3.723846       44.73264 
1 1 1 14  -23 16 o 238.692 32.079  75.157    18.018  0.0000    0.0000  75.157    18.018  ?       ?       238.692 32.079  0.000000       32.07901 
1 1 1 14  -23 17 o 343.226 18.089  146.241   14.936  144.245   21.245  148.192   21.003  335.695 26.427  340.789 25.717  -5.093506      36.87484 
1 1 1 14  -23 18 o 324.376 19.609  131.414   15.285  129.124   24.012  132.974   19.818  312.856 32.253  322.516 25.664  -9.659424      41.21790 
1 1 1 14  -23 19 o 254.492 30.121  85.041    18.148  85.041    18.148  0.0000    0.0000  254.492 30.121  ?       ?       0.000000       30.12100 
1 1 1 14  -23 20 o 200.208 19.663  50.460    9.3815  66.356    12.205  27.504    14.667  228.503 22.412  138.775 40.963  89.72757       46.69289 
1 1 1 14  -23 21 o 230.353 16.605  66.021    9.1725  59.616    11.947  75.215    14.315  215.747 23.307  241.642 24.894  -25.89590      34.10169 
1 1 1 14  -23 22 o 171.369 35.431  40.891    14.174  0.0000    0.0000  40.891    14.174  ?       ?       171.369 35.431  0.000000       35.43099 
1 1 1 14  -23 23 o 72.684  27.727  5.3074    6.7583  14.535    9.5296  -4.0301   9.5860  103.794 33.450  63.316  28.769  40.47770       44.11959 
1 1 1 14  -23 24 o 255.745 19.349  82.451    11.858  93.034    21.066  77.542    14.347  260.635 34.311  244.820 24.607  15.81561       42.22255 
1 1 1 14  -22 0  o 69.335  26.709  4.3689    6.3127  2.8030    8.4549  6.3415    9.4895  72.353  29.861  83.354  32.570  -11.00125      44.18653 
1 1 1 14  -22 1  o 246.500 16.428  75.101    9.7206  81.010    14.139  69.806    13.386  253.099 23.405  234.542 23.977  18.55692       33.50601 
1 1 1 14  -22 2  o 123.052 33.078  20.357    10.037  0.0000    0.0000  20.357    10.037  ?       ?       123.052 33.078  0.000000       33.07831 
1 1 1 14  -22 3  o 76.728  26.144  6.9832    5.7997  9.1015    8.1064  4.7617    8.3012  87.961  30.862  76.701  30.313  11.26016       43.25916 
1 1 1 14  -22 4  o 139.266 18.846  24.350    6.1738  25.385    8.2026  22.998    9.3769  140.290 25.142  131.823 30.124  8.467514       39.23746 
1 1 1 14  -22 5  o 150.621 18.262  28.338    6.5053  25.833    8.5706  31.743    9.9920  141.320 26.081  156.524 27.442  -15.20448      37.85840 
1 1 1 14  -22 6  o 192.724 28.806  47.970    12.992  47.970    12.992  0.0000    0.0000  192.724 28.806  ?       ?       0.000000       28.80614 
1 1 1 14  -22 7  o 213.717 19.789  56.877    10.095  54.125    14.085  59.784    14.475  204.785 29.325  215.765 28.483  -10.98029      40.88077 
1 1 1 14  -22 8  o 165.644 20.955  34.475    8.1926  16.984    10.973  56.503    12.315  114.077 35.795  211.328 24.596  -97.25115      43.43079 
1 1 1 14  -22 9  o 226.372 28.348  65.636    15.154  0.0000    0.0000  65.636    15.154  ?       ?       226.372 28.348  0.000000       28.34771 
1 1 1 14  -22 10 o 125.753 25.489  20.467    7.4731  15.087    10.742  25.514    10.403  108.727 35.550  138.792 31.740  -30.06521      47.65699 
1 1 1 14  -22 11 o 299.037 21.161  111.327   15.178  116.043   21.709  106.818   21.229  300.657 30.322  287.959 31.026  12.69800       43.38218 
1 1 1 14  -22 12 o 191.337 30.722  47.660    13.711  47.660    13.711  0.0000    0.0000  191.337 30.722  ?       ?       0.000000       30.72158 
1 1 1 14  -22 13 o 354.399 19.773  155.715   16.851  189.171   22.109  109.344   26.029  388.555 23.682  286.212 38.657  102.3427       45.33390 
1 1 1 14  -22 14 o 283.677 18.645  99.680    12.699  102.418   16.547  95.758    19.807  285.085 24.273  272.238 30.669  12.84625       39.11175 
1 1 1 14  -22 15 o 193.851 24.556  47.802    11.235  0.0000    0.0000  47.802    11.235  ?       ?       193.851 24.556  0.000000       24.55562 
1 1 1 14  -22 16 o 86.656  28.280  9.3535    6.7990  13.784    10.597  6.2540    8.8638  104.494 35.343  81.876  31.620  22.61777       47.42298 
1 1 1 14  -22 17 o 147.195 19.794  27.320    6.8559  32.832    9.5524  21.464    9.8457  159.488 25.681  126.404 32.183  33.08334       41.17336 
1 1 1 14  -22 18 o 163.689 22.727  34.151    8.7394  31.310    10.304  41.437    16.500  154.274 28.721  172.117 40.404  -17.84309      49.57138 
1 1 1 14  -22 19 o 198.073 19.431  49.190    9.1725  43.591    10.530  66.807    18.677  184.456 24.231  222.145 36.061  -37.68886      43.44545 
1 1 1 14  -22 20 o 150.335 20.013  28.622    7.0832  24.843    10.045  32.358    9.9892  135.678 31.304  157.085 27.332  -21.40793      41.55727 
1 1 1 14  -22 21 o 130.148 30.981  22.921    9.5934  0.0000    0.0000  22.921    9.5934  ?       ?       130.148 30.981  0.000000       30.98075 
1 1 1 14  -22 22 o 264.171 21.984  88.467    13.894  96.064    19.539  80.696    19.761  269.590 30.558  244.051 34.501  25.53912       46.08815 
1 1 1 14  -22 23 o 131.238 27.177  22.978    8.3272  12.933    11.203  35.379    12.448  101.075 36.201  160.421 33.234  -59.34641      49.14307 
1 1 1 14  -22 24 o 101.085 31.284  13.783    8.4131  17.867    12.153  10.024    11.658  113.695 37.841  94.648  36.339  19.04630       52.46421 
1 1 1 14  -22 25 o 73.505  32.524  -1.0606   11.393  -1.0606   11.393  0.0000    0.0000  73.505  32.524  ?       ?       0.000000       32.52441 
1 1 1 14  -21 0  f 239.498 17.772  71.052    10.203  73.046    13.372  68.273    15.784  240.693 23.303  229.948 29.082  10.74425       37.26627 
1 1 1 14  -21 1  o 190.759 23.606  46.075    10.640  59.449    18.816  39.789    12.900  209.819 38.567  173.796 31.921  36.02339       50.06340 
1 1 1 14  -21 2  o 130.831 26.138  22.188    7.9667  32.230    15.202  18.386    9.3541  153.243 40.489  117.822 32.044  35.42154       51.63527 
1 1 1 14  -21 3  o 51.912  23.068  -1.8386   5.7914  -8.4512   7.6480  7.0505    8.8673  50.274  23.786  84.328  31.855  -34.05363      39.75527 
1 1 1 14  -21 4  o 381.934 17.216  179.335   15.834  156.511   23.760  197.568   21.237  351.378 28.247  398.586 22.156  -47.20813      35.89948 
1 1 1 14  -21 5  o 94.821  31.493  11.045    8.4185  11.045    8.4185  0.0000    0.0000  94.821  31.493  ?       ?       0.000000       31.49335 
1 1 1 14  -21 6  o 206.682 17.386  52.740    8.5948  49.165    11.278  57.694    13.275  197.459 24.160  213.308 26.337  -15.84944      35.73964 
1 1 1 14  -21 7  o 326.747 18.348  131.529   14.416  100.924   19.687  166.912   21.168  281.555 29.394  365.622 24.115  -84.06638      38.02063 
1 1 1 14  -21 8  o 133.152 30.046  23.210    9.4283  0.0000    0.0000  23.210    9.4283  ?       ?       133.152 30.046  0.000000       30.04566 
1 1 1 14  -21 9  o 165.500 21.951  34.426    8.5546  44.290    16.437  30.762    10.018  181.748 38.651  154.459 27.892  27.28932       47.66446 
1 1 1 14  -21 10 o 228.844 18.532  64.737    10.151  55.804    12.867  79.457    16.518  209.964 25.934  250.249 27.810  -40.28412      38.02634 
1 1 1 14  -21 11 o 59.369  26.582  -2.9645   7.8441  -2.9645   7.8441  0.0000    0.0000  59.369  26.582  ?       ?       0.000000       26.58209 
1 1 1 14  -21 12 o 293.149 18.506  106.019   13.031  162.254   19.914  63.912    17.232  360.926 22.973  221.684 33.219  139.2412       40.38906 
1 1 1 14  -21 13 o 195.632 17.424  47.312    8.1436  45.293    12.407  48.841    10.794  187.875 28.226  197.074 23.127  -9.199371      36.49010 
1 1 1 14  -21 14 o 280.533 22.640  98.306    15.203  0.0000    0.0000  98.306    15.203  ?       ?       280.533 22.640  0.000000       22.63983 
1 1 1 14  -21 15 o 258.669 16.785  82.415    10.426  74.168    15.276  89.606    14.264  241.678 26.622  267.785 22.265  -26.10672      34.70520 
1 1 1 14  -21 16 o 255.682 16.738  80.574    10.275  84.271    14.014  76.277    15.110  259.348 22.607  245.251 25.911  14.09714       34.38682 
1 1 1 14  -21 17 o 288.318 18.898  103.023   13.081  89.894    19.681  113.414   17.509  263.167 31.608  300.040 24.381  -36.87292      39.91909 
1 1 1 14  -21 18 o 220.534 24.298  61.674    12.722  61.674    12.722  0.0000    0.0000  220.534 24.298  ?       ?       0.000000       24.29768 
1 1 1 14  -21 19 o 137.060 23.837  24.189    7.6013  29.579    9.9511  16.638    11.778  150.132 28.497  112.800 37.243  37.33280       46.89497 
1 1 1 14  -21 20 o 303.265 19.484  114.653   14.190  141.715   23.112  98.280    17.977  331.008 29.221  276.496 27.285  54.51132       39.97946 
1 1 1 14  -21 21 f 228.420 31.978  69.169    17.152  0.0000    0.0000  69.169    17.152  ?       ?       228.420 31.978  0.000000       31.97795 
1 1 1 14  -21 22 o 162.363 20.451  33.418    7.8391  40.533    10.592  24.799    11.657  176.859 25.545  133.829 35.501  43.03027       43.73645 
1 1 1 14  -21 23 o 143.496 23.083  26.609    7.7256  20.664    10.903  32.603    10.948  122.222 35.103  155.910 30.178  -33.68793      46.29165 
1 1 1 14  -21 24 o 135.050 40.107  26.258    14.026  26.258    14.026  0.0000    0.0000  135.050 40.107  ?       ?       0.000000       40.10668 
1 1 1 14  -21 25 o 296.415 19.165  110.555   13.641  111.376   16.731  108.927   23.562  294.369 23.743  281.003 35.523  13.36542       42.72746 
1 1 1 14  -21 26 o 114.946 30.331  18.171    8.5379  19.222    11.659  16.956    12.538  116.715 36.932  111.147 38.421  5.567436       53.29297 
1 1 1 14  -20 0  o 227.418 17.392  63.855    9.4767  57.560    14.947  68.087    12.254  211.178 30.175  233.351 22.012  -22.17232      37.35080 
1 1 1 14  -20 1  o 115.632 27.724  17.447    7.6391  0.0000    0.0000  17.447    7.6391  ?       ?       115.632 27.724  0.000000       27.72374 
1 1 1 14  -20 2  o 386.456 16.730  183.221   15.572  179.130   20.506  188.792   23.932  379.674 22.472  388.134 25.685  -8.460114      34.12769 
1 1 1 14  -20 3  o 74.834  27.015  5.9883    6.2527  8.5997    8.0377  1.9857    9.9508  87.039  30.716  76.480  32.046  10.55905       44.38887 
1 1 1 14  -20 4  o 453.922 29.654  260.221   32.319  260.221   32.319  0.0000    0.0000  453.922 29.654  ?       ?       0.000000       29.65402 
1 1 1 14  -20 5  o 564.746 30.473  402.842   41.395  395.936   58.424  409.803   58.658  546.264 44.691  556.534 44.015  -10.27087      62.72666 
1 1 1 14  -20 6  o 244.862 19.854  74.149    11.636  64.241    15.750  86.056    17.267  224.419 29.806  261.057 27.825  -36.63835      40.77504 
1 1 1 14  -20 7  o 125.429 33.562  20.661    10.362  0.0000    0.0000  20.661    10.362  ?       ?       125.429 33.562  0.000000       33.56157 
1 1 1 14  -20 8  o 529.924 28.787  352.645   36.691  321.362   51.784  384.181   51.993  493.352 43.936  543.698 39.888  -50.34564      59.34193 
1 1 1 14  -20 9  o 50.589  22.107  -0.9384   5.1149  -10.3749  7.8311  6.0823    6.7547  48.975  23.423  76.599  28.015  -27.62400      36.51713 
1 1 1 14  -20 10 o 158.931 30.228  32.692    11.175  32.692    11.175  0.0000    0.0000  158.931 30.228  ?       ?       0.000000       30.22799 
1 1 1 14  -20 11 o 105.514 29.022  14.409    7.6229  11.332    9.3152  20.645    13.263  97.341  33.134  125.965 39.327  -28.62483      51.42454 
1 1 1 14  -20 12 o 313.272 21.029  121.442   15.813  149.396   22.719  95.177    22.022  344.715 27.528  271.559 34.358  73.15625       44.02532 
1 1 1 14  -20 13 o 455.571 26.224  259.627   28.721  235.141   40.292  284.919   40.950  423.949 39.833  469.882 36.382  -45.93250      53.94709 
1 1 1 14  -20 14 o 116.342 27.306  17.586    7.5371  23.876    15.302  15.572    8.6606  134.334 42.286  109.443 31.239  24.89084       52.57339 
1 1 1 14  -20 15 o 189.806 18.640  44.670    8.4315  51.847    13.920  40.512    10.596  200.900 29.585  178.683 25.268  22.21730       38.90720 
1 1 1 14  -20 16 o 119.737 22.942  18.350    6.3906  14.098    9.1709  22.363    8.9100  104.879 32.696  130.805 28.978  -25.92606      43.68931 
1 1 1 14  -20 17 o 425.817 29.070  230.319   29.705  230.319   29.705  0.0000    0.0000  425.817 29.070  ?       ?       0.000000       29.06970 
1 1 1 14  -20 18 o 199.861 16.943  49.384    8.0980  41.261    11.374  57.734    11.532  179.203 27.138  214.334 22.628  -35.13045      35.33409 
1 1 1 14  -20 19 o 178.423 18.584  39.673    7.8878  32.835    11.429  45.894    10.900  157.754 31.113  190.049 24.313  -32.29491      39.48618 
1 1 1 14  -20 20 o 120.586 42.206  18.744    15.155  0.0000    0.0000  18.744    15.155  ?       ?       120.586 42.206  0.000000       42.20603 
1 1 1 14  -20 21 o 204.221 19.357  52.169    9.4298  51.690    12.956  52.709    13.751  199.792 27.597  201.003 29.189  -1.211456      40.16968 
1 1 1 14  -20 22 o 235.408 23.248  70.391    13.041  51.093    19.168  87.020    17.793  189.211 42.947  258.577 29.001  -69.36601      51.82228 
1 1 1 14  -20 23 o 88.690  33.172  8.6759    9.5643  8.6759    9.5643  0.0000    0.0000  88.690  33.172  ?       ?       0.000000       33.17176 
1 1 1 14  -20 24 o 395.952 22.503  198.593   21.423  204.460   33.386  194.486   27.931  387.956 36.058  384.578 30.329  3.378143       47.11705 
1 1 1 14  -20 25 o 336.713 21.085  143.357   17.054  147.000   21.683  137.447   27.615  336.255 26.935  315.512 36.953  20.74377       45.72820 
1 1 1 14  -20 26 o 79.428  34.714  0.6098    12.614  0.0000    0.0000  0.6098    12.614  ?       ?       79.428  34.714  0.000000       34.71362 
1 1 1 14  -20 27 o 64.760  27.873  0.6220    7.8819  -1.8601   10.764  3.4908    11.573  70.191  31.303  81.169  34.315  -10.97821      46.44840 
1 1 1 14  -19 0  o 245.638 22.130  75.146    12.983  0.0000    0.0000  75.146    12.983  ?       ?       245.638 22.130  0.000000       22.13007 
1 1 1 14  -19 1  o 360.352 20.503  160.329   17.763  137.135   22.681  197.127   28.568  329.584 28.793  394.722 30.208  -65.13834      41.73178 
1 1 1 14  -19 2  o 494.559 24.424  303.874   29.072  283.102   37.184  336.536   46.627  471.946 32.840  510.383 38.117  -38.43665      50.31243 
1 1 1 14  -19 3  o 257.603 28.279  83.783    17.299  83.783    17.299  0.0000    0.0000  257.603 28.279  ?       ?       0.000000       28.27946 
1 1 1 14  -19 4  o 142.574 22.646  25.646    7.5346  18.682    10.594  32.774    10.718  119.862 34.656  159.758 28.850  -39.89649      45.09331 
1 1 1 14  -19 5  o 622.092 27.320  482.506   40.932  325.628   64.470  588.450   52.980  486.760 55.872  682.925 32.224  -196.1655      64.49921 
1 1 1 14  -19 6  o 390.235 26.856  190.053   25.147  0.0000    0.0000  190.053   25.147  ?       ?       390.235 26.856  0.000000       26.85595 
1 1 1 14  -19 7  o 434.174 19.288  231.402   20.167  203.488   28.021  261.404   29.049  402.853 29.005  458.267 26.368  -55.41382      39.19861 
1 1 1 14  -19 8  o 235.740 17.323  68.243    9.7905  66.677    12.635  70.597    15.489  231.543 22.902  236.788 27.611  -5.244751      35.87340 
1 1 1 14  -19 9  o 271.363 19.294  90.654    12.558  91.367    14.370  88.351    25.834  271.616 22.104  258.439 42.909  13.17694       48.26757 
1 1 1 14  -19 10 o 172.213 23.873  37.271    9.6590  37.271    9.6590  0.0000    0.0000  172.213 23.873  ?       ?       0.000000       23.87319 
1 1 1 14  -19 11 o 211.251 17.348  54.893    8.7700  57.918    11.665  50.962    13.300  215.628 22.751  200.413 28.273  15.21530       36.29005 
1 1 1 14  -19 12 o 184.031 16.549  41.678    7.2742  41.405    9.0000  42.192    12.353  182.423 20.807  181.684 29.149  0.7389374      35.81296 
1 1 1 14  -19 13 o 551.379 34.081  386.807   45.146  0.0000    0.0000  386.807   45.146  ?       ?       551.379 34.081  0.000000       34.08142 
1 1 1 14  -19 14 o 171.712 17.998  36.488    7.3506  29.795    10.663  42.549    10.147  151.605 30.194  184.138 23.349  -32.53273      38.16899 
1 1 1 14  -19 15 o 233.998 15.954  67.181    8.9591  65.462    13.132  68.679    12.254  228.606 24.158  234.971 21.852  -6.364410      32.57486 
1 1 1 14  -19 16 o 445.068 30.061  250.658   32.111  250.658   32.111  0.0000    0.0000  445.068 30.061  ?       ?       0.000000       30.06054 
1 1 1 14  -19 17 o 436.412 19.900  235.051   20.911  241.213   29.562  228.878   29.584  437.380 28.145  425.470 28.974  11.91092       40.39354 
1 1 1 14  -19 18 o 127.997 28.942  21.434    8.7329  29.583    11.120  8.3205    14.106  149.959 31.708  99.233  39.420  50.72555       50.58996 
1 1 1 14  -19 19 o 240.439 26.117  73.306    14.917  0.0000    0.0000  73.306    14.917  ?       ?       240.439 26.117  0.000000       26.11709 
1 1 1 14  -19 20 o 76.108  28.694  5.6942    7.1870  21.870    10.116  -10.7931  10.213  127.995 32.640  58.166  27.510  69.82926       42.68661 
1 1 1 14  -19 21 o 349.076 17.795  150.627   14.947  159.813   18.399  132.798   25.633  357.739 21.401  318.090 33.900  39.64847       40.09041 
1 1 1 14  -19 22 o 164.975 34.386  36.787    13.251  36.787    13.251  0.0000    0.0000  164.975 34.386  ?       ?       0.000000       34.38618 
1 1 1 14  -19 23 o 198.542 22.890  50.166    10.771  59.896    14.901  39.518    15.588  213.657 29.688  167.967 39.164  45.68915       49.14473 
1 1 1 14  -19 24 o 175.362 20.360  38.924    8.4597  31.414    10.226  55.206    15.058  153.894 28.576  203.285 31.716  -49.39099      42.69059 
1 1 1 14  -19 25 o 176.244 29.183  41.290    11.983  0.0000    0.0000  41.290    11.983  ?       ?       176.244 29.183  0.000000       29.18324 
1 1 1 14  -19 26 o 94.838  32.450  11.587    8.9368  11.341    12.410  11.851    12.880  98.751  37.596  100.504 38.292  -1.753601      53.66351 
1 1 1 14  -19 27 o 70.170  29.424  2.3862    8.3995  2.7034    11.603  2.0370    12.175  79.949  34.101  80.331  34.609  -0.3818283     48.58644 
1 1 1 14  -19 28 o 141.294 37.369  28.944    12.941  28.944    12.941  0.0000    0.0000  141.294 37.369  ?       ?       0.000000       37.36856 
1 1 1 14  -18 0  o 220.742 17.135  59.911    9.0603  67.075    11.885  49.973    13.999  232.500 21.414  197.568 30.317  34.93164       37.11708 
1 1 1 14  -18 1  o 150.492 19.415  28.200    6.8896  27.076    10.993  28.927    8.8417  144.027 32.400  150.976 25.141  -6.948822      41.01052 
1 1 1 14  -18 2  o 362.140 31.367  165.524   27.154  165.524   27.154  0.0000    0.0000  362.140 31.367  ?       ?       0.000000       31.36678 
1 1 1 14  -18 3  o 133.952 17.144  22.244    5.4174  19.076    7.7062  25.338    7.6173  121.787 26.926  141.759 23.048  -19.97224      35.44324 
1 1 1 14  -18 4  o 151.288 16.551  28.226    5.9465  19.376    7.6543  41.699    9.4441  122.874 26.577  183.062 21.796  -60.18810      34.37181 
1 1 1 14  -18 5  o 150.774 28.886  29.121    10.132  0.0000    0.0000  29.121    10.132  ?       ?       150.774 28.886  0.000000       28.88644 
1 1 1 14  -18 6  o 238.399 14.956  69.403    8.5648  65.726    11.177  74.633    13.331  230.857 20.259  245.463 22.754  -14.60611      30.46587 
1 1 1 14  -18 7  o 529.616 25.022  346.569   31.904  385.728   51.150  321.634   40.816  550.144 38.760  505.491 33.637  44.65317       51.31985 
1 1 1 14  -18 8  o 67.350  26.050  3.7047    6.0229  1.0363    8.7410  6.1168    8.3106  70.960  29.902  81.370  30.816  -10.41061      42.93854 
1 1 1 14  -18 9  o 273.780 28.316  93.870    18.446  93.870    18.446  0.0000    0.0000  273.780 28.316  ?       ?       0.000000       28.31589 
1 1 1 14  -18 10 o 387.612 22.620  185.191   21.075  278.462   34.865  131.485   26.456  471.648 30.787  321.767 34.600  149.8813       46.31408 
1 1 1 14  -18 11 o 239.534 17.208  70.341    9.8848  89.306    15.766  58.060    12.688  268.050 24.639  215.625 24.826  52.42480       34.97710 
1 1 1 14  -18 12 o 552.167 33.955  384.967   45.045  0.0000    0.0000  384.967   45.045  ?       ?       552.167 33.955  0.000000       33.95479 
1 1 1 14  -18 13 o 180.992 16.898  40.312    7.2983  57.738    13.241  32.707    8.7469  214.460 26.111  161.432 23.101  53.02821       34.86315 
1 1 1 14  -18 14 o 119.120 23.366  18.077    6.4794  10.628    10.537  22.606    8.2165  97.872  35.102  132.775 26.561  -34.90282      44.01816 
1 1 1 14  -18 15 o 259.894 29.200  85.420    18.005  85.420    18.005  0.0000    0.0000  259.894 29.200  ?       ?       0.000000       29.20026 
1 1 1 14  -18 16 o 45.439  21.207  -5.2871   5.7281  8.4377    8.6187  -16.1456  7.6661  87.996  31.723  42.521  20.956  45.47466       38.01959 
1 1 1 14  -18 17 o 161.302 19.721  32.431    7.5203  45.926    12.415  24.610    9.4516  189.790 27.930  137.602 29.347  52.18773       40.51335 
1 1 1 14  -18 18 o 344.438 32.219  151.744   26.481  0.0000    0.0000  151.744   26.481  ?       ?       344.438 32.219  0.000000       32.21857 
1 1 1 14  -18 19 o 231.071 17.178  65.814    9.5145  72.221    11.938  54.658    15.752  241.017 20.718  204.775 32.983  36.24184       38.95021 
1 1 1 14  -18 20 o 149.983 20.433  28.279    7.2065  22.275    12.190  31.504    8.9350  128.943 37.143  157.234 24.322  -28.29074      44.39825 
1 1 1 14  -18 21 o 143.677 30.009  27.176    10.073  29.686    12.525  22.581    16.948  148.363 35.454  130.750 44.688  17.61348       57.04419 
1 1 1 14  -18 22 o 436.214 24.874  240.083   26.087  244.920   29.787  224.163   54.041  437.810 28.333  384.518 60.186  53.29202       66.52159 
1 1 1 14  -18 23 o 174.112 20.381  38.197    8.4050  41.093    11.456  34.822    12.369  177.752 27.591  160.986 32.936  16.76604       42.96506 
1 1 1 14  -18 24 o 221.678 26.888  63.614    14.096  0.0000    0.0000  63.614    14.096  ?       ?       221.678 26.888  0.000000       26.88834 
1 1 1 14  -18 25 o 86.010  30.220  8.9417    7.7740  17.802    11.270  0.9004    10.737  114.252 36.332  75.340  32.480  38.91209       48.73349 
1 1 1 14  -18 26 o 56.357  25.237  -2.2765   7.0728  1.5948    8.9375  -8.7634   11.569  70.719  30.038  64.393  30.082  6.326180       42.51109 
1 1 1 14  -18 27 o 73.410  30.140  3.6172    8.5555  1.3467    10.274  8.7541    15.453  74.055  31.847  98.416  40.468  -24.36098      51.49681 
1 1 1 14  -18 28 o 202.405 27.081  54.286    12.901  54.286    12.901  0.0000    0.0000  202.405 27.081  ?       ?       0.000000       27.08072 
1 1 1 14  -17 0  o 455.433 22.275  255.556   24.418  252.827   31.344  259.769   38.943  449.841 29.016  451.949 35.988  -2.108093      46.22872 
1 1 1 14  -17 1  o 504.293 39.633  325.440   47.865  325.440   47.865  0.0000    0.0000  504.293 39.633  ?       ?       0.000000       39.63295 
1 1 1 14  -17 2  o 391.146 22.466  188.354   21.126  182.173   24.233  207.924   43.120  383.254 26.351  399.515 45.516  -16.26047      52.59390 
1 1 1 14  -17 3  o 136.595 20.908  23.337    6.6758  9.3841    8.2146  50.474    11.456  90.448  31.106  201.295 24.049  -110.8464      39.31801 
1 1 1 14  -17 4  o 312.402 23.835  120.522   17.841  125.824   30.934  117.879   21.839  312.118 42.127  306.996 29.842  5.122040       51.62574 
1 1 1 14  -17 5  o 287.115 23.561  101.806   16.188  86.017    27.528  110.154   20.015  255.600 46.315  297.315 28.222  -41.71523      54.23597 
1 1 1 14  -17 6  o 326.192 18.434  130.126   14.457  130.429   18.352  129.631   23.472  325.257 23.530  321.973 30.561  3.283569       38.57037 
1 1 1 14  -17 7  o 102.296 23.509  13.337    5.6840  4.7091    8.0274  22.012    8.0494  77.039  29.998  131.498 26.275  -54.45841      39.87768 
1 1 1 14  -17 8  o 161.109 22.301  32.362    8.4419  32.362    8.4419  0.0000    0.0000  161.109 22.301  ?       ?       0.000000       22.30146 
1 1 1 14  -17 9  o 62.574  22.497  4.0578    4.3312  4.7094    7.2998  3.7037    5.3807  74.703  28.736  65.089  24.762  9.613029       37.93270 
1 1 1 14  -17 10 o 318.648 17.878  124.124   13.698  119.627   17.642  130.951   21.738  311.340 23.648  324.429 28.028  -13.08838      36.67162 
1 1 1 14  -17 11 o 514.090 40.267  336.748   49.579  0.0000    0.0000  336.748   49.579  ?       ?       514.090 40.267  0.000000       40.26748 
1 1 1 14  -17 12 o 139.669 18.477  24.204    6.0777  25.941    7.6494  21.229    10.009  143.729 22.805  128.051 32.366  15.67752       39.59327 
1 1 1 14  -17 13 o 303.977 15.875  112.779   11.610  116.122   16.414  109.433   16.424  306.841 22.310  297.616 23.037  9.224731       32.06985 
1 1 1 14  -17 14 o 151.810 28.401  29.462    10.027  29.462    10.027  0.0000    0.0000  151.810 28.401  ?       ?       0.000000       28.40087 
1 1 1 14  -17 15 o 140.703 19.931  24.713    6.5811  13.999    8.4531  41.198    10.486  104.890 31.133  181.149 24.613  -76.25911      39.68682 
1 1 1 14  -17 16 o 320.851 15.376  125.731   11.876  128.617   18.400  123.670   15.548  321.927 23.843  316.797 20.437  5.130829       31.40360 
1 1 1 14  -17 17 o 475.764 30.564  285.328   34.920  0.0000    0.0000  285.328   34.920  ?       ?       475.764 30.564  0.000000       30.56358 
1 1 1 14  -17 18 o 391.215 18.417  188.059   17.345  185.810   24.564  190.296   24.497  385.230 26.575  390.086 26.163  -4.855408      37.29212 
1 1 1 14  -17 19 o 190.900 19.201  45.221    8.7293  37.729    13.346  50.822    11.540  169.447 33.809  200.940 24.281  -31.49271      41.62444 
1 1 1 14  -17 20 o 243.868 21.219  74.030    12.369  82.737    17.101  64.479    17.911  255.060 28.244  222.019 34.538  33.04100       44.61579 
1 1 1 14  -17 21 o 147.938 30.737  28.770    10.619  28.770    10.619  0.0000    0.0000  147.938 30.737  ?       ?       0.000000       30.73732 
1 1 1 14  -17 22 o 310.867 21.489  120.611   16.029  135.137   22.798  106.410   22.540  324.635 29.407  285.432 33.337  39.20303       44.45339 
1 1 1 14  -17 23 o 266.902 17.154  88.105    10.995  87.007    15.163  89.322    15.967  262.147 24.232  265.116 25.251  -2.968872      34.99763 
1 1 1 14  -17 24 o 189.570 34.226  48.398    15.088  0.0000    0.0000  48.398    15.088  ?       ?       189.570 34.226  0.000000       34.22558 
1 1 1 14  -17 25 o 68.737  27.236  3.7923    6.7179  0.3081    8.2972  10.424    11.447  66.314  28.570  96.214  36.226  -29.89948      46.13635 
1 1 1 14  -17 26 o 168.193 21.033  36.041    8.3543  22.346    12.731  46.397    11.071  125.974 38.393  189.325 24.819  -63.35082      45.71656 
1 1 1 14  -17 27 o 59.412  26.588  -2.2916   7.8378  -2.2916   7.8378  0.0000    0.0000  59.412  26.588  ?       ?       0.000000       26.58846 
1 1 1 14  -17 28 o 66.941  27.119  3.2405    6.8149  2.4161    9.6238  4.0698    9.6517  73.872  31.265  77.225  31.891  -3.353119      44.66021 
1 1 1 14  -17 29 o 193.603 20.793  48.021    9.5668  40.893    11.629  62.943    16.827  174.120 28.661  212.699 33.906  -38.57918      44.39659 
1 1 1 14  -16 0  o 464.930 29.661  269.073   33.119  282.577   40.673  242.500   57.055  473.243 35.867  424.538 57.114  48.70523       67.44207 
1 1 1 14  -16 1  o 329.420 18.615  132.739   14.744  121.535   19.160  149.009   23.088  313.325 25.550  346.368 27.845  -33.04343      37.79099 
1 1 1 14  -16 2  o 63.188  23.770  3.6349    4.9258  -1.6261   7.1321  8.4335    6.8114  59.201  25.982  84.855  28.332  -25.65343      38.44151 
1 1 1 14  -16 3  o 591.484 26.454  431.160   37.680  327.024   52.725  539.869   53.870  506.000 43.585  657.672 34.044  -151.6711      55.30463 
1 1 1 14  -16 4  o 500.450 30.499  310.819   36.674  0.0000    0.0000  310.819   36.674  ?       ?       500.450 30.499  0.000000       30.49871 
1 1 1 14  -16 5  o 146.779 21.812  26.877    7.4946  19.981    10.769  33.356    10.437  124.802 34.559  162.515 27.587  -37.71365      44.21938 
1 1 1 14  -16 6  o 676.281 27.604  563.748   44.974  563.244   63.496  564.255   63.709  668.803 39.501  669.334 39.603  -0.5308228     55.93466 
1 1 1 14  -16 7  o 400.564 26.262  197.891   25.257  197.891   25.257  0.0000    0.0000  400.564 26.262  ?       ?       0.000000       26.26168 
1 1 1 14  -16 8  o 274.633 14.953  91.834    9.8771  117.239   12.313  45.976    16.542  310.133 16.504  188.714 37.630  121.4197       41.08999 
1 1 1 14  -16 9  o 252.034 14.202  77.320    8.6067  80.123    11.513  73.770    12.958  255.796 18.773  244.686 22.177  11.10989       29.05598 
1 1 1 14  -16 10 o 155.489 39.269  31.517    14.743  0.0000    0.0000  31.517    14.743  ?       ?       155.489 39.269  0.000000       39.26922 
1 1 1 14  -16 11 o 467.769 29.773  271.528   33.449  278.256   40.974  258.090   57.912  470.447 36.358  441.591 55.547  28.85547       66.38790 
1 1 1 14  -16 12 o 983.068 43.388  1230.77   102.722 1255.10   132.036 1193.45   163.496 975.627 56.296  923.739 73.929  51.88782       92.92315 
1 1 1 14  -16 13 o 541.980 33.603  367.695   43.753  377.371   53.533  348.230   75.931  544.393 41.034  505.086 63.682  39.30728       75.75693 
1 1 1 14  -16 14 o 341.945 24.470  144.479   20.067  138.498   24.563  156.481   34.799  332.468 30.958  348.344 42.240  -15.87634      52.37007 
1 1 1 14  -16 15 o 543.590 25.839  365.411   33.813  360.973   43.321  372.329   54.093  535.859 33.656  538.433 41.943  -2.573425      53.77705 
1 1 1 14  -16 16 o 189.558 16.684  44.135    7.5576  37.184    11.841  48.914    9.8173  170.545 29.845  198.736 20.768  -28.19061      36.35933 
1 1 1 14  -16 17 o 427.311 35.238  232.437   36.029  0.0000    0.0000  232.437   36.029  ?       ?       427.311 35.238  0.000000       35.23755 
1 1 1 14  -16 18 o 311.180 16.360  118.540   12.247  103.516   17.065  134.501   17.588  288.104 24.774  329.635 22.231  -41.53070      33.28597 
1 1 1 14  -16 19 o 217.644 19.731  58.664    10.255  55.759    11.747  67.974    21.028  211.044 23.450  226.391 39.932  -15.34755      46.30844 
1 1 1 14  -16 20 o 249.992 28.623  79.423    16.964  79.423    16.964  0.0000    0.0000  249.992 28.623  ?       ?       0.000000       28.62314 
1 1 1 14  -16 21 o 387.450 20.998  186.069   19.568  187.223   31.116  185.314   25.168  380.609 34.228  383.194 27.385  -2.584991      43.83528 
1 1 1 14  -16 22 o 127.785 25.466  21.126    7.5805  20.258    11.063  21.895    10.408  123.231 35.349  128.120 33.335  -4.889511      48.58744 
1 1 1 14  -16 23 o 214.120 31.037  59.822    15.577  0.0000    0.0000  59.822    15.577  ?       ?       214.120 31.037  0.000000       31.03677 
1 1 1 14  -16 24 o 334.309 19.918  139.294   16.003  145.146   24.792  135.114   20.952  333.931 31.110  325.055 26.940  8.876678       41.15355 
1 1 1 14  -16 25 o 242.993 18.643  73.703    10.853  73.057    13.936  74.700    17.301  239.120 24.486  238.132 30.815  0.9879913      39.35941 
1 1 1 14  -16 26 o 69.720  29.553  1.5274    8.6214  1.5274    8.6214  0.0000    0.0000  69.720  29.553  ?       ?       0.000000       29.55331 
1 1 1 14  -16 27 o 70.430  27.174  4.7075    6.5421  4.0621    8.4426  5.6774    10.350  74.354  30.162  82.933  33.484  -8.578865      45.06584 
1 1 1 14  -16 28 o 244.778 22.176  76.745    12.963  49.882    17.039  113.656   19.973  185.835 39.213  292.938 28.606  -107.1029      48.53836 
1 1 1 14  -16 29 o 226.941 36.263  72.780    19.200  0.0000    0.0000  72.780    19.200  ?       ?       226.941 36.263  0.000000       36.26298 
1 1 1 14  -15 0  o 217.484 39.387  61.064    19.920  61.064    19.920  0.0000    0.0000  217.484 39.387  ?       ?       0.000000       39.38744 
1 1 1 14  -15 1  o 110.120 22.260  15.340    5.7141  16.955    7.8160  13.487    8.3749  115.109 28.322  103.760 31.035  11.34939       42.01527 
1 1 1 14  -15 2  o 409.689 23.287  205.907   22.938  161.452   28.947  280.924   37.604  359.337 33.763  475.133 32.987  -115.7961      47.20247 
1 1 1 14  -15 3  o 573.010 43.506  415.900   59.736  0.0000    0.0000  415.900   59.736  ?       ?       573.010 43.506  0.000000       43.50597 
1 1 1 14  -15 4  f 421.571 18.412  216.581   18.694  205.661   26.508  227.384   26.366  408.549 27.027  430.136 25.505  -21.58713      37.16115 
1 1 1 14  -15 5  o 445.222 16.605  241.070   17.817  234.146   25.264  247.921   25.130  436.993 24.039  449.933 23.214  -12.93954      33.41784 
1 1 1 14  -15 6  o 499.774 30.193  308.584   36.260  308.584   36.260  0.0000    0.0000  499.774 30.193  ?       ?       0.000000       30.19271 
1 1 1 14  -15 7  o 305.771 17.096  113.931   12.570  135.691   16.277  81.780    19.786  333.164 20.334  255.338 32.858  77.82643       38.64077 
1 1 1 14  -15 8  o 387.123 19.831  182.943   18.472  179.530   23.567  188.381   29.746  382.042 25.701  389.459 31.916  -7.417297      40.97744 
1 1 1 14  -15 9  o 405.352 33.445  204.610   32.439  0.0000    0.0000  204.610   32.439  ?       ?       405.352 33.445  0.000000       33.44469 
1 1 1 14  -15 10 o 123.492 21.920  19.153    6.2957  29.966    9.7933  11.536    8.2191  154.043 27.334  97.453  31.030  56.58954       41.35284 
1 1 1 14  -15 11 f 344.910 18.568  145.206   15.404  161.589   24.745  134.839   19.683  361.260 28.605  330.881 24.821  30.37881       37.87280 
1 1 1 14  -15 12 o 212.578 15.045  55.130    7.6716  53.295    10.852  56.963    10.846  207.744 21.970  215.015 21.169  -7.271118      30.50920 
1 1 1 14  -15 13 o 475.682 37.443  284.891   42.654  284.891   42.654  0.0000    0.0000  475.682 37.443  ?       ?       0.000000       37.44342 
1 1 1 14  -15 14 o 495.738 23.369  301.865   27.890  296.193   44.691  305.482   35.694  483.953 38.569  495.983 29.949  -12.03049      48.83149 
1 1 1 14  -15 15 o 272.376 15.510  90.488    10.157  100.825   18.577  86.080    12.131  284.594 27.374  264.926 19.095  19.66812       33.37619 
1 1 1 14  -15 16 o 93.779  29.512  10.833    7.4540  0.0000    0.0000  10.833    7.4540  ?       ?       93.779  29.512  0.000000       29.51236 
1 1 1 14  -15 17 o 499.547 21.312  306.594   25.644  307.605   45.556  306.125   31.027  490.655 38.773  497.083 25.944  -6.427795      46.65215 
1 1 1 14  -15 18 o 142.513 21.027  25.442    7.0174  28.010    10.045  22.995    9.8077  147.512 29.239  133.010 31.101  14.50259       42.68713 
1 1 1 14  -15 19 o 252.189 27.285  80.058    16.348  80.058    16.348  0.0000    0.0000  252.189 27.285  ?       ?       0.000000       27.28532 
1 1 1 14  -15 20 o 248.154 17.170  75.719    10.223  72.239    12.587  82.465    17.525  240.986 21.873  254.895 28.993  -13.90866      36.31777 
1 1 1 14  -15 21 o 352.819 18.167  153.207   15.423  136.026   21.144  172.742   22.545  328.636 26.884  371.426 25.293  -42.79050      36.91184 
1 1 1 14  -15 22 o 133.916 35.884  24.032    11.835  0.0000    0.0000  24.032    11.835  ?       ?       133.916 35.884  0.000000       35.88366 
1 1 1 14  -15 23 o 250.170 17.583  77.369    10.552  76.875    16.401  77.717    13.783  244.925 28.254  248.587 23.235  -3.661758      36.58120 
1 1 1 14  -15 24 o 61.081  25.900  0.7100    6.6252  -3.7550   8.8794  6.3176    9.9508  61.920  27.955  84.704  33.276  -22.78391      43.46042 
1 1 1 14  -15 25 o 155.214 30.003  31.986    10.836  31.986    10.836  0.0000    0.0000  155.214 30.003  ?       ?       0.000000       30.00334 
1 1 1 14  -15 26 o 250.936 16.982  78.275    10.227  59.686    16.917  88.982    12.839  209.604 34.639  266.098 20.135  -56.49350      40.06573 
1 1 1 14  -15 27 o 184.865 20.419  43.370    8.9613  26.768    11.276  71.825    14.763  138.873 33.928  234.888 26.496  -96.01434      43.04813 
1 1 1 14  -15 28 o 111.026 38.310  16.817    12.464  0.0000    0.0000  16.817    12.464  ?       ?       111.026 38.310  0.000000       38.31023 
1 1 1 14  -15 29 o 133.622 25.701  23.846    7.9901  14.696    10.342  37.397    12.585  103.706 34.914  163.719 32.982  -60.01299      48.02892 
1 1 1 14  -15 30 o 135.484 22.255  23.999    7.0270  20.809    8.0670  34.035    14.307  123.514 27.734  151.647 38.895  -28.13287      47.76986 
1 1 1 14  -14 0  o 60.502  23.913  2.4903    5.1668  11.845    8.1432  -3.8134   6.6847  98.357  30.831  53.128  24.094  45.22926       39.12911 
1 1 1 14  -14 1  o 205.922 13.000  51.575    6.4300  34.651    8.5267  73.887    9.7905  167.244 21.623  246.132 16.573  -78.88795      27.24385 
1 1 1 14  -14 2  o 488.872 29.102  294.484   34.192  0.0000    0.0000  294.484   34.192  ?       ?       488.872 29.102  0.000000       29.10191 
1 1 1 14  -14 3  o 226.672 16.618  62.689    9.0308  67.195    14.734  59.977    11.429  232.846 26.692  220.844 21.717  12.00259       34.41064 
1 1 1 14  -14 4  o 513.190 21.867  321.403   27.031  335.131   48.070  315.056   32.688  518.166 38.706  506.703 26.817  11.46268       47.08780 
1 1 1 14  -14 5  o 531.810 31.515  348.956   40.281  348.956   40.281  0.0000    0.0000  531.810 31.515  ?       ?       0.000000       31.51499 
1 1 1 14  -14 6  o 85.489  23.115  9.2075    4.8842  14.868    6.7414  2.9528    7.0862  108.161 26.115  69.586  27.841  38.57552       38.17198 
1 1 1 14  -14 7  o 357.959 14.885  155.585   12.836  169.273   16.924  137.050   19.694  372.754 18.868  334.178 24.583  38.57562       30.98900 
1 1 1 14  -14 8  o 228.311 20.313  63.907    11.080  0.0000    0.0000  63.907    11.080  ?       ?       228.311 20.313  0.000000       20.31296 
1 1 1 14  -14 9  o 125.000 25.873  19.795    7.5505  22.524    13.206  18.470    9.2032  133.207 38.745  120.336 31.364  12.87123       49.84912 
1 1 1 14  -14 10 o 460.306 18.273  257.892   20.266  259.043   31.143  257.047   26.690  458.722 28.258  458.126 24.217  0.5956421      37.21549 
1 1 1 14  -14 11 o 354.336 18.338  153.036   15.634  143.428   25.168  159.073   19.949  339.936 31.008  360.281 23.056  -20.34491      38.64017 
1 1 1 14  -14 12 o 122.404 23.935  18.930    6.8195  18.930    6.8195  0.0000    0.0000  122.404 23.935  ?       ?       0.000000       23.93479 
1 1 1 14  -14 13 o 179.082 14.187  39.139    6.0838  40.662    9.3870  38.035    7.9888  181.232 21.898  175.732 19.139  5.500107       29.08267 
1 1 1 14  -14 14 o 793.007 31.586  779.601   60.350  795.328   73.353  746.654   106.171 796.111 38.277  752.074 58.945  44.03741       70.28273 
1 1 1 14  -14 15 o 396.925 25.488  194.337   24.295  0.0000    0.0000  194.337   24.295  ?       ?       396.925 25.488  0.000000       25.48792 
1 1 1 14  -14 16 o 66.531  23.105  4.8928    4.5367  10.110    5.7545  -3.6752   7.3742  89.504  25.436  56.525  25.502  32.97900       36.01857 
1 1 1 14  -14 17 o 278.537 15.079  94.611    10.102  88.754    14.162  100.677   14.414  268.187 22.069  286.019 21.022  -17.83188      30.47835 
1 1 1 14  -14 18 o 283.801 21.288  99.322    14.480  99.322    14.480  0.0000    0.0000  283.801 21.288  ?       ?       0.000000       21.28844 
1 1 1 14  -14 19 o 466.642 22.290  268.628   25.038  254.919   40.079  277.404   32.066  445.857 37.583  471.145 28.322  -25.28708      47.05991 
1 1 1 14  -14 20 o 383.316 20.193  181.058   18.621  201.590   29.936  168.100   23.781  398.953 31.332  366.330 27.081  32.62268       41.41335 
1 1 1 14  -14 21 o 399.447 34.092  204.858   32.563  0.0000    0.0000  204.858   32.563  ?       ?       399.447 34.092  0.000000       34.09175 
1 1 1 14  -14 22 o 211.943 17.584  55.488    8.9163  49.569    10.752  68.524    15.956  198.670 22.830  231.410 29.210  -32.73959      37.07375 
1 1 1 14  -14 23 o 49.006  22.268  -3.1781   5.7447  -6.3447   7.5376  1.2104    8.8734  52.559  24.462  70.951  30.024  -18.39139      38.72811 
1 1 1 14  -14 24 o 370.251 17.612  169.280   15.698  146.783   20.186  203.704   24.969  341.020 24.685  401.121 25.923  -60.10126      35.79583 
1 1 1 14  -14 25 o 274.438 25.304  95.984    16.577  82.103    19.654  130.199   30.856  248.776 33.580  306.097 42.933  -57.32098      54.50524 
1 1 1 14  -14 26 f 110.675 25.608  16.178    6.7063  6.7074    8.6787  30.215    10.566  81.868  31.373  150.277 30.172  -68.40950      43.52716 
1 1 1 14  -14 27 o 177.933 26.857  41.551    11.178  0.0000    0.0000  41.551    11.178  ?       ?       177.933 26.857  0.000000       26.85672 
1 1 1 14  -14 28 f 105.062 27.052  14.857    6.9025  6.5393    8.3492  32.818    12.269  79.948  30.738  153.504 34.002  -73.55632      45.83627 
1 1 1 14  -14 29 o 69.380  26.024  5.1049    5.8952  0.7068    6.8120  18.225    11.766  60.829  26.042  113.491 37.211  -52.66182      45.41848 
1 1 1 14  -14 30 o 107.846 29.407  16.079    7.8658  16.079    7.8658  0.0000    0.0000  107.846 29.407  ?       ?       0.000000       29.40679 
1 1 1 14  -13 0  o 506.503 21.519  312.989   26.254  209.715   41.545  381.648   33.874  407.665 42.852  558.334 25.195  -150.6685      49.70999 
1 1 1 14  -13 1  o 371.697 29.626  170.464   26.365  0.0000    0.0000  170.464   26.365  ?       ?       371.697 29.626  0.000000       29.62583 
1 1 1 14  -13 2  o 449.454 19.624  245.954   21.242  254.659   30.115  237.334   29.967  455.495 27.513  439.431 28.399  16.06351       39.54119 
1 1 1 14  -13 3  o 171.926 17.186  36.212    7.0381  37.342    9.1931  34.613    10.940  173.737 22.441  165.978 28.316  7.759201       36.13070 
1 1 1 14  -13 4  o 508.184 27.143  316.448   33.180  308.863   38.131  340.096   67.330  500.684 31.708  515.458 54.951  -14.77374      63.44355 
1 1 1 14  -13 5  o 199.686 15.221  48.595    7.2827  44.946    8.9104  55.938    12.640  191.378 19.560  212.735 25.093  -21.35689      31.81598 
1 1 1 14  -13 6  o 306.351 14.684  113.952   10.829  109.436   15.304  118.479   15.324  299.230 21.325  311.550 20.487  -12.31995      29.57150 
1 1 1 14  -13 7  o 517.404 23.425  326.758   29.185  345.769   37.384  297.091   46.700  530.645 29.294  488.136 39.978  42.50882       49.56172 
1 1 1 14  -13 8  o 326.045 23.263  130.137   18.191  0.0000    0.0000  130.137   18.191  ?       ?       326.045 23.263  0.000000       23.26300 
1 1 1 14  -13 9  o 440.881 21.299  237.019   22.603  242.589   36.476  233.547   28.799  442.513 34.413  436.176 27.488  6.337555       44.04427 
1 1 1 14  -13 10 o 619.132 24.977  468.630   37.257  458.241   52.659  479.044   52.721  608.096 36.030  622.133 35.245  -14.03754      50.40270 
1 1 1 14  -13 11 o 371.462 25.035  169.260   22.320  169.260   22.320  0.0000    0.0000  371.462 25.035  ?       ?       0.000000       25.03527 
1 1 1 14  -13 12 o 402.118 19.446  197.110   18.823  212.626   24.099  172.837   30.142  416.626 24.062  372.727 33.866  43.89951       41.54385 
1 1 1 14  -13 13 o 192.522 14.810  45.213    6.8309  53.038    9.6905  37.483    9.6306  207.876 19.538  173.662 23.579  34.21408       30.62204 
1 1 1 14  -13 14 o 137.249 28.712  24.001    9.2077  0.0000    0.0000  24.001    9.2077  ?       ?       137.249 28.712  0.000000       28.71221 
1 1 1 14  -13 15 o 844.532 37.588  893.179   76.446  888.794   98.086  899.963   122.011 832.028 49.048  822.997 61.860  9.031555       78.94510 
1 1 1 14  -13 16 o 350.683 18.039  150.166   15.221  153.636   19.419  144.638   24.511  353.506 22.876  340.690 30.110  12.81586       37.81420 
1 1 1 14  -13 17 o 63.505  24.426  3.3423    5.2741  4.7033    6.0970  -0.7037   10.512  70.761  26.481  74.272  32.080  -3.511215      41.59771 
1 1 1 14  -13 18 o 312.974 17.307  119.769   13.026  116.047   16.413  126.103   21.412  306.762 22.315  317.900 28.191  -11.13742      35.95353 
1 1 1 14  -13 19 o 313.667 18.032  120.576   13.597  103.968   17.013  149.949   22.625  289.282 24.592  346.734 27.246  -57.45200      36.70350 
1 1 1 14  -13 20 o 460.748 22.168  262.091   24.587  271.909   38.556  255.362   31.918  461.917 34.831  450.957 29.479  10.95953       45.63085 
1 1 1 14  -13 21 o 334.994 19.127  138.226   15.405  33.789    30.102  175.282   17.930  161.318 59.118  377.110 19.763  -215.7917      62.33443 
1 1 1 14  -13 22 o 103.423 21.788  13.702    5.2682  11.943    7.3187  15.593    7.5893  96.651  29.036  109.354 28.472  -12.70219      40.66594 
1 1 1 14  -13 23 o 62.259  23.025  3.8610    4.5835  -1.5187   5.4451  16.941    8.4905  50.834  22.489  113.478 30.387  -62.64410      37.80393 
1 1 1 14  -13 24 o 150.198 18.334  28.207    6.5105  28.207    6.5105  0.0000    0.0000  150.198 18.334  ?       ?       0.000000       18.33371 
1 1 1 14  -13 25 o 122.339 20.744  19.097    5.9082  7.2984    8.3148  31.130    8.3968  83.054  30.956  156.150 22.958  -73.09675      38.54037 
1 1 1 14  -13 26 o 214.373 18.116  57.353    9.2881  38.316    13.490  74.514    12.808  167.665 34.477  242.704 22.100  -75.03908      40.95271 
1 1 1 14  -13 27 o 66.287  24.798  4.4862    5.3454  -5.2520   6.5221  24.411    9.3293  48.922  22.765  134.561 29.530  -85.63881      37.28617 
1 1 1 14  -13 28 o 102.859 21.437  13.817    5.1506  8.0506    6.6465  22.485    8.1492  80.941  27.974  129.708 26.906  -48.76777      38.81335 
1 1 1 14  -13 29 o 77.558  28.135  7.0293    6.7930  -0.7722   8.4920  20.892    11.320  64.228  28.264  120.896 36.062  -56.66823      45.81840 
1 1 1 14  -13 30 o 85.576  28.622  9.5334    6.9513  9.5334    6.9513  0.0000    0.0000  85.576  28.622  ?       ?       0.000000       28.62233 
1 1 1 14  -12 0  o 468.018 35.934  271.597   40.292  0.0000    0.0000  271.597   40.292  ?       ?       468.018 35.934  0.000000       35.93427 
1 1 1 14  -12 1  o 574.585 29.533  405.144   40.830  429.111   57.799  381.270   57.686  586.995 41.044  552.039 43.638  34.95618       59.90784 
1 1 1 14  -12 2  o 447.093 17.382  242.796   18.726  247.127   24.679  236.917   28.751  450.076 22.786  439.664 27.220  10.41260       35.49857 
1 1 1 14  -12 3  o 841.157 28.306  865.528   57.400  927.729   81.298  803.700   81.053  865.811 38.994  804.209 41.891  61.60217       57.23089 
1 1 1 14  -12 4  o 526.461 39.578  344.287   49.935  344.287   49.935  0.0000    0.0000  526.461 39.578  ?       ?       0.000000       39.57758 
1 1 1 14  -12 5  o 954.282 48.254  1140.43   110.809 1603.38   177.061 842.378   142.070 1114.80 66.084  800.051 74.406  314.7513       99.51590 
1 1 1 14  -12 6  o 663.695 24.707  537.350   39.519  563.149   52.163  502.589   60.548  677.086 32.001  636.618 39.591  40.46796       50.90692 
1 1 1 14  -12 7  o 537.943 31.934  355.934   41.287  0.0000    0.0000  355.934   41.287  ?       ?       537.943 31.934  0.000000       31.93435 
1 1 1 14  -12 8  o 426.606 20.325  221.583   20.873  231.623   26.672  205.719   33.529  435.131 25.501  407.738 34.381  27.39267       42.80624 
1 1 1 14  -12 9  o 526.828 21.738  338.107   27.589  334.686   38.967  341.545   39.067  521.687 31.080  527.099 30.835  -5.411560      43.78054 
1 1 1 14  -12 10 o 324.685 28.700  129.933   22.266  129.933   22.266  0.0000    0.0000  324.685 28.700  ?       ?       0.000000       28.70011 
1 1 1 14  -12 11 o 432.091 17.285  226.881   17.995  223.923   27.631  229.059   23.713  427.240 26.925  433.113 22.758  -5.873077      35.25457 
1 1 1 14  -12 12 o 240.692 14.516  70.450    8.3957  88.967    11.913  52.176    11.834  270.045 18.382  205.420 24.335  64.62527       30.49707 
1 1 1 14  -12 13 o 541.347 32.489  362.192   42.266  0.0000    0.0000  362.192   42.266  ?       ?       541.347 32.489  0.000000       32.48918 
1 1 1 14  -12 14 o 285.892 14.518  99.352    9.9875  105.908   11.998  84.557    18.024  294.839 16.927  260.823 29.120  34.01611       33.68168 
1 1 1 14  -12 15 o 792.817 35.297  781.987   67.391  752.403   86.411  827.917   107.668 769.097 46.759  797.955 56.250  -28.85748      73.14672 
1 1 1 14  -12 16 o 271.084 14.761  89.461    9.6239  86.717    12.953  92.842    14.379  265.872 20.334  274.822 21.852  -8.949524      29.84904 
1 1 1 14  -12 17 o 306.269 18.298  114.698   13.468  114.698   13.468  0.0000    0.0000  306.269 18.298  ?       ?       0.000000       18.29785 
1 1 1 14  -12 18 o 429.510 21.108  226.311   21.821  217.727   27.638  240.517   35.554  418.943 27.478  437.391 33.935  -18.44861      43.66437 
1 1 1 14  -12 19 o 431.944 21.481  229.389   22.330  209.249   28.268  262.810   36.416  409.540 28.774  456.786 33.250  -47.24628      43.97120 
1 1 1 14  -12 20 o 157.566 23.471  31.241    8.6562  0.0000    0.0000  31.241    8.6562  ?       ?       157.566 23.471  0.000000       23.47051 
1 1 1 14  -12 21 f 255.396 18.791  80.399    11.505  71.408    16.042  89.921    16.509  237.379 28.566  267.797 25.856  -30.41780      38.52998 
1 1 1 14  -12 22 o 110.708 19.490  15.498    5.0191  11.392    7.2014  19.376    6.9990  94.719  28.876  122.834 24.461  -28.11547      37.84437 
1 1 1 14  -12 23 o 279.213 18.942  96.416    12.693  96.416    12.693  0.0000    0.0000  279.213 18.942  ?       ?       0.000000       18.94180 
1 1 1 14  -12 24 o 361.755 20.583  162.675   17.903  130.517   29.717  180.995   22.430  311.316 40.498  379.319 24.626  -68.00241      47.39722 
1 1 1 14  -12 25 o 44.007  19.672  -1.6393   4.2777  -4.8189   5.1510  5.4270    7.6790  42.783  20.015  76.472  29.458  -33.68866      35.61411 
1 1 1 14  -12 26 o 183.891 19.705  42.537    8.6118  0.0000    0.0000  42.537    8.6118  ?       ?       183.891 19.705  0.000000       19.70465 
1 1 1 14  -12 27 o 268.535 17.247  89.782    11.122  59.271    16.450  115.477   15.096  208.995 33.752  302.662 20.786  -93.66641      39.63919 
1 1 1 14  -12 28 o 103.855 27.334  14.513    6.9455  8.5273    7.7092  40.312    16.005  84.220  30.045  166.662 40.237  -82.44203      50.21731 
1 1 1 14  -12 29 o 124.723 28.938  21.260    8.5449  21.260    8.5449  0.0000    0.0000  124.723 28.938  ?       ?       0.000000       28.93829 
1 1 1 14  -12 30 o 114.467 21.900  17.231    5.8318  5.4684    6.5504  62.190    12.806  72.005  27.338  217.679 24.811  -145.6734      36.91776 
1 1 1 14  -11 0  o 527.786 21.912  339.264   27.860  352.859   39.542  325.863   39.259  536.018 30.684  514.726 31.747  21.29187       44.15170 
1 1 1 14  -11 1  f 407.256 17.914  201.536   17.570  201.732   21.236  201.111   31.284  406.832 21.700  403.846 32.357  2.985626       38.95980 
1 1 1 14  -11 2  o 333.476 15.338  134.974   12.315  142.667   17.543  127.499   17.292  342.015 21.353  323.092 22.306  18.92319       30.87836 
1 1 1 14  -11 3  o 274.255 20.832  91.868    13.690  91.868    13.690  0.0000    0.0000  274.255 20.832  ?       ?       0.000000       20.83244 
1 1 1 14  -11 4  o 361.837 17.544  159.093   15.280  202.530   22.163  119.740   21.096  407.536 22.615  311.965 28.318  95.57101       36.23993 
1 1 1 14  -11 5  o 742.817 29.192  675.004   52.249  690.808   63.489  641.839   91.974  749.237 35.198  713.089 53.822  36.14856       64.30930 
1 1 1 14  -11 6  o 596.426 29.588  435.714   42.471  0.0000    0.0000  435.714   42.471  ?       ?       596.426 29.588  0.000000       29.58790 
1 1 1 14  -11 7  o 265.471 14.557  85.582    9.2941  84.289    13.208  86.851    13.081  262.600 21.008  266.668 20.475  -4.068146      29.33540 
1 1 1 14  -11 8  o 582.162 23.960  413.187   33.603  424.289   47.536  402.098   47.508  587.147 33.676  571.228 34.612  15.91913       48.29122 
1 1 1 14  -11 9  o 377.872 24.113  174.535   21.883  174.535   21.883  0.0000    0.0000  377.872 24.113  ?       ?       0.000000       24.11317 
1 1 1 14  -11 10 f 253.824 17.392  78.492    10.593  60.218    14.916  97.088    15.047  220.173 28.747  281.667 22.309  -61.49417      36.38837 
1 1 1 14  -11 11 o 556.034 22.214  376.736   29.760  392.511   42.192  361.117   41.982  565.084 31.046  541.558 32.256  23.52606       44.76951 
1 1 1 14  -11 12 o 395.020 22.269  190.516   21.151  198.656   44.024  188.074   24.117  395.947 46.969  391.750 25.641  4.196838       53.51153 
1 1 1 14  -11 13 o 703.900 34.508  612.225   58.463  0.0000    0.0000  612.225   58.463  ?       ?       703.900 34.508  0.000000       34.50757 
1 1 1 14  -11 14 o 591.251 23.883  427.325   34.021  435.352   41.202  410.125   60.314  595.123 28.762  570.691 44.119  24.43127       52.66583 
1 1 1 14  -11 15 o 385.169 19.566  181.003   18.135  172.822   22.877  194.837   29.750  374.968 25.421  396.453 31.337  -21.48416      40.35147 
1 1 1 14  -11 16 o 377.017 23.257  174.427   21.066  174.427   21.066  0.0000    0.0000  377.017 23.257  ?       ?       0.000000       23.25722 
1 1 1 14  -11 17 o 649.041 27.954  520.016   43.700  393.102   61.265  651.475   62.352  553.447 46.275  721.513 35.908  -168.0659      58.57248 
1 1 1 14  -11 18 o 222.866 16.750  60.790    8.9465  45.500    10.870  92.895    15.751  191.071 24.099  274.056 24.050  -82.98492      34.04695 
1 1 1 14  -11 19 o 72.963  29.199  3.4426    7.7964  0.0000    0.0000  3.4426    7.7964  ?       ?       72.963  29.199  0.000000       29.19913 
1 1 1 14  -11 20 o 83.770  21.733  8.9408    4.4324  6.3379    5.3798  14.442    7.8212  74.150  25.181  106.036 29.486  -31.88612      38.77495 
1 1 1 14  -11 21 o 454.567 20.885  254.646   22.859  208.232   28.978  331.096   37.191  406.661 29.722  512.921 30.167  -106.2599      42.34856 
1 1 1 14  -11 22 f 311.231 30.270  123.210   22.457  123.210   22.457  0.0000    0.0000  311.231 30.270  ?       ?       0.000000       30.26997 
1 1 1 14  -11 23 o 138.075 19.583  23.933    6.3450  12.466    8.2957  40.098    9.8494  99.059  31.128  178.188 23.465  -79.12915      38.98203 
1 1 1 14  -11 24 o 183.798 18.286  42.004    8.0067  33.546    10.702  52.758    12.067  160.601 28.652  203.793 25.053  -43.19260      38.06050 
1 1 1 14  -11 25 o 94.766  31.389  11.283    8.3642  0.0000    0.0000  11.283    8.3642  ?       ?       94.766  31.389  0.000000       31.38876 
1 1 1 14  -11 26 o 115.793 22.470  17.351    6.0548  10.492    7.8285  27.562    9.5521  91.260  30.371  144.382 28.416  -53.12138      41.59178 
1 1 1 14  -11 27 o 60.832  23.180  3.4790    4.7204  -2.6295   5.7958  15.514    8.1351  49.888  22.548  107.251 30.163  -57.36247      37.65929 
1 1 1 14  -11 28 o 143.146 28.542  27.535    9.5175  27.535    9.5175  0.0000    0.0000  143.146 28.542  ?       ?       0.000000       28.54157 
1 1 1 14  -11 29 o 275.334 20.347  96.251    13.429  61.283    17.875  141.565   20.348  207.945 36.960  329.460 25.788  -121.5146      45.06754 
1 1 1 14  -11 30 o 81.007  24.944  8.6442    5.3567  8.2887    6.3788  9.4945    9.8659  80.683  27.419  89.336  33.632  -8.652916      43.39290 
1 1 1 14  -10 0  o 808.982 40.005  809.512   77.890  824.526   110.200 794.524   110.105 806.635 56.954  791.031 58.059  15.60468       81.33035 
1 1 1 14  -10 1  o 559.299 20.998  380.405   28.302  382.572   37.358  377.484   43.360  559.363 27.750  554.299 32.545  5.064453       42.76962 
1 1 1 14  -10 2  o 356.761 19.891  154.928   17.065  154.928   17.065  0.0000    0.0000  356.761 19.891  ?       ?       0.000000       19.89118 
1 1 1 14  -10 3  o 283.285 13.720  97.340    9.3556  109.336   13.312  85.634    13.151  299.717 18.488  264.795 20.736  34.92188       27.78110 
1 1 1 14  -10 4  f 215.901 14.676  56.686    7.6042  57.631    12.187  56.083    9.7309  216.434 23.710  214.206 19.014  2.228058       30.39259 
1 1 1 14  -10 5  o 160.647 18.545  31.705    7.0607  0.0000    0.0000  31.705    7.0607  ?       ?       160.647 18.545  0.000000       18.54509 
1 1 1 14  -10 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 12 o 345.425 27.573  146.666   22.803  0.0000    0.0000  146.666   22.803  ?       ?       345.425 27.573  0.000000       27.57305 
1 1 1 14  -10 13 o 150.507 15.599  27.747    5.5860  30.738    7.9488  24.830    7.8516  157.547 21.455  140.840 23.948  16.70773       32.15325 
1 1 1 14  -10 14 o 307.907 15.305  115.213   11.342  116.982   16.125  113.481   15.956  309.227 21.738  304.521 21.848  4.706116       30.82012 
1 1 1 14  -10 15 o 313.175 27.916  121.149   20.885  121.149   20.885  0.0000    0.0000  313.175 27.916  ?       ?       0.000000       27.91571 
1 1 1 14  -10 16 o 527.180 27.676  342.142   35.101  311.457   49.480  373.230   49.803  496.831 41.634  546.058 38.015  -49.22696      56.37871 
1 1 1 14  -10 17 o 329.146 20.419  132.651   16.146  83.096    22.267  187.597   23.446  255.548 37.181  390.367 25.010  -134.8198      44.80974 
1 1 1 14  -10 18 o 211.651 21.301  55.308    10.736  0.0000    0.0000  55.308    10.736  ?       ?       211.651 21.301  0.000000       21.30093 
1 1 1 14  -10 19 o 400.405 18.409  196.042   17.748  104.059   27.558  261.229   23.199  283.366 41.514  461.514 20.875  -178.1477      46.46700 
1 1 1 14  -10 20 o 176.716 20.887  38.801    8.7390  16.147    13.075  57.092    11.748  115.596 39.256  214.236 23.078  -98.64078      45.53773 
1 1 1 14  -10 21 o 44.550  20.736  -4.8158   5.4171  -4.8158   5.4171  0.0000    0.0000  44.550  20.736  ?       ?       0.000000       20.73589 
1 1 1 14  -10 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -10 28 o 52.577  21.303  1.7000    4.2060  1.2249    5.1558  2.6451    7.2723  55.484  23.144  67.272  27.722  -11.78818      36.11320 
1 1 1 14  -10 29 o 124.468 20.837  20.070    6.0404  19.472    7.3393  21.326    10.635  120.482 25.996  122.696 34.479  -2.213951      43.18130 
1 1 1 14  -10 30 o 243.134 31.776  81.273    18.206  0.0000    0.0000  81.273    18.206  ?       ?       243.134 31.776  0.000000       31.77604 
1 1 1 14  -9  0  o 562.397 22.963  385.085   31.112  394.578   44.046  375.631   43.953  566.953 32.314  552.909 33.078  14.04401       46.24217 
1 1 1 14  -9  1  o 772.195 37.183  734.281   69.115  734.281   69.115  0.0000    0.0000  772.195 37.183  ?       ?       0.000000       37.18299 
1 1 1 14  -9  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -9  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -9  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -9  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -9  6  o 390.161 17.012  184.780   15.986  195.383   22.761  174.458   22.458  400.204 23.663  377.896 24.752  22.30826       34.24332 
1 1 1 14  -9  7  f 875.751 31.682  939.021   66.874  934.946   102.560 942.035   88.204  865.260 49.301  872.532 41.996  -7.272034      64.76240 
1 1 1 14  -9  8  o 122.986 21.280  18.886    6.0898  18.886    6.0898  0.0000    0.0000  122.986 21.280  ?       ?       0.000000       21.28010 
1 1 1 14  -9  9  o 368.507 21.105  165.443   18.698  179.348   26.452  151.557   26.434  382.248 28.877  350.615 31.566  31.63315       42.78219 
1 1 1 14  -9  10 o 1442.69 57.377  2631.84   199.444 2617.02   348.563 2639.05   243.188 1365.49 106.577 1427.96 70.762  -62.46887      127.9299 
1 1 1 14  -9  11 o 839.950 40.821  874.235   82.530  0.0000    0.0000  874.235   82.530  ?       ?       839.950 40.821  0.000000       40.82053 
1 1 1 14  -9  12 o 573.860 23.343  401.488   32.272  399.172   39.004  406.514   57.466  570.853 28.390  571.240 41.962  -0.3867798     50.66332 
1 1 1 14  -9  13 o 508.062 20.836  314.308   25.502  319.965   30.826  302.040   45.397  511.648 25.032  492.929 38.451  18.71844       45.88087 
1 1 1 14  -9  14 o 601.331 35.398  447.501   51.161  447.501   51.161  0.0000    0.0000  601.331 35.398  ?       ?       0.000000       35.39764 
1 1 1 14  -9  15 o 375.757 21.593  172.510   19.506  177.176   27.524  167.802   27.648  378.633 30.364  368.117 31.410  10.51593       43.68744 
1 1 1 14  -9  16 o 398.513 22.429  194.370   21.492  184.966   30.140  204.097   30.654  385.759 32.670  405.728 31.542  -19.96960      45.41198 
1 1 1 14  -9  17 o 351.179 30.244  153.232   25.393  0.0000    0.0000  153.232   25.393  ?       ?       351.179 30.244  0.000000       30.24450 
1 1 1 14  -9  18 o 307.281 19.637  115.653   14.492  82.852    19.945  152.337   21.092  256.225 33.008  351.354 25.029  -95.12933      41.42472 
1 1 1 14  -9  19 o 131.078 16.641  21.247    5.1476  21.058    6.2155  21.660    9.1850  129.699 20.533  129.652 29.947  0.4745483E-01  36.31041 
1 1 1 14  -9  20 o 165.734 20.480  34.140    8.0203  24.141    9.4376  60.133    15.217  136.848 29.440  217.982 29.686  -81.13417      41.80837 
1 1 1 14  -9  21 o 201.348 25.389  50.960    12.068  50.960    12.068  0.0000    0.0000  201.348 25.389  ?       ?       0.000000       25.38889 
1 1 1 14  -9  22 o 133.397 18.710  22.241    5.8601  12.536    7.7628  35.100    8.9352  99.158  29.929  167.050 22.746  -67.89214      37.59156 
1 1 1 14  -9  23 o 161.159 20.984  32.597    7.9706  20.776    12.856  39.978    10.159  125.399 38.649  177.671 24.321  -52.27176      45.66442 
1 1 1 14  -9  24 o 130.764 19.142  21.514    5.8641  17.976    7.5678  26.831    9.2769  117.204 27.261  143.596 27.764  -26.39267      38.91042 
1 1 1 14  -9  25 o 82.454  21.555  8.7802    4.3382  4.5314    5.3497  16.941    7.4140  66.938  24.853  113.393 27.392  -46.45453      36.98670 
1 1 1 14  -9  26 o 65.199  22.152  5.0089    4.1637  1.4490    5.0236  12.821    7.4417  55.860  23.032  98.657  29.192  -42.79746      37.18431 
1 1 1 14  -9  27 o 125.301 26.592  20.836    7.7951  20.836    7.7951  0.0000    0.0000  125.301 26.592  ?       ?       0.000000       26.59207 
1 1 1 14  -9  28 o 204.530 19.536  52.906    9.5297  33.806    12.215  82.608    15.233  156.250 33.395  252.323 25.349  -96.07326      41.92622 
1 1 1 14  -9  29 o 341.238 34.550  160.769   28.071  0.0000    0.0000  160.769   28.071  ?       ?       341.238 34.550  0.000000       34.54982 
1 1 1 14  -9  30 o 83.335  27.190  9.0956    6.2855  0.0000    6.6163  93.284    20.129  58.315  25.318  259.416 32.877  -201.1012      41.49608 
1 1 1 14  -8  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -8  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  -8  2  o 791.671 28.726  765.128   54.813  868.310   84.304  689.569   72.142  838.287 41.788  747.507 40.123  90.78058       57.93132 
1 1 1 14  -8  3  o 530.359 31.501  344.779   40.153  0.0000    0.0000  344.779   40.153  ?       ?       530.359 31.501  0.000000       31.50103 
1 1 1 14  -8  4  o 313.784 17.769  119.685   13.406  131.096   18.470  106.979   19.489  327.630 23.507  295.075 27.681  32.55582       36.31570 
1 1 1 14  -8  5  o 555.348 22.608  375.213   30.249  380.768   53.706  372.632   36.608  554.783 40.374  552.394 27.537  2.388489       48.87061 
1 1 1 14  -8  6  o 359.737 13.679  156.799   11.858  167.842   16.836  145.927   16.705  371.604 18.828  346.259 20.070  25.34442       27.51877 
1 1 1 14  -8  7  o 213.130 19.063  55.516    9.7055  55.516    9.7055  0.0000    0.0000  213.130 19.063  ?       ?       0.000000       19.06325 
1 1 1 14  -8  8  o 174.613 14.993  37.180    6.2593  33.439    9.7489  39.804    8.1643  163.870 25.469  180.179 19.057  -16.30972      31.80936 
1 1 1 14  -8  9  o 610.901 24.720  454.855   36.383  478.247   51.539  431.618   51.368  623.691 34.361  591.843 36.123  31.84833       49.85524 
1 1 1 14  -8  10 o 626.372 35.581  483.240   53.585  0.0000    0.0000  483.240   53.585  ?       ?       626.372 35.581  0.000000       35.58109 
1 1 1 14  -8  11 o 456.807 20.953  253.984   23.047  258.990   29.323  245.895   37.274  460.170 26.507  446.212 34.878  13.95798       43.80709 
1 1 1 14  -8  12 o 630.192 31.903  487.860   48.381  495.634   68.365  480.061   68.477  629.744 45.269  619.321 46.129  10.42297       64.63120 
1 1 1 14  -8  13 o 670.758 48.849  566.230   78.562  566.230   78.562  0.0000    0.0000  670.758 48.849  ?       ?       0.000000       48.84851 
1 1 1 14  -8  14 o 282.374 21.480  97.551    14.533  96.065    17.649  100.681   25.615  279.232 26.498  282.866 38.508  -3.634155      46.74368 
1 1 1 14  -8  15 o 100.896 20.257  12.818    4.7626  13.725    6.9999  12.036    6.4988  104.046 27.468  97.663  26.770  6.383102       38.35514 
1 1 1 14  -8  16 o 737.450 43.467  684.311   77.045  703.867   133.441 674.532   94.362  716.539 78.417  723.929 54.388  -7.390503      95.43222 
1 1 1 14  -8  17 o 523.515 26.875  337.330   33.854  336.866   46.655  337.846   49.200  518.465 37.527  518.135 39.632  0.3298950      54.58018 
1 1 1 14  -8  18 o 556.680 25.813  381.638   34.597  373.123   59.484  385.991   42.531  538.911 46.164  557.042 31.757  -18.13055      56.03209 
1 1 1 14  -8  19 o 387.577 17.268  183.359   16.117  175.251   32.124  186.087   18.632  371.979 36.229  389.760 19.867  -17.78110      41.31847 
1 1 1 14  -8  20 o 132.824 24.875  22.425    7.6837  22.425    7.6837  0.0000    0.0000  132.824 24.875  ?       ?       0.000000       24.87549 
1 1 1 14  -8  21 o 325.659 20.067  130.595   15.700  84.259    21.692  181.573   22.753  255.335 36.203  382.322 24.784  -126.9868      43.87347 
1 1 1 14  -8  22 o 91.347  21.059  10.683    4.5491  9.4500    5.8812  12.520    7.1775  86.551  26.035  98.743  28.519  -12.19276      38.61491 
1 1 1 14  -8  23 o 90.715  27.585  10.449    6.5772  0.0000    0.0000  10.449    6.5772  ?       ?       90.715  27.585  0.000000       27.58464 
1 1 1 14  -8  24 o 164.696 14.874  33.445    5.8503  19.629    8.6979  44.860    7.9059  121.935 29.802  190.267 17.404  -68.33149      34.51178 
1 1 1 14  -8  25 o 48.914  20.236  0.9354    3.8953  1.3951    4.9762  0.2081    6.2596  55.633  22.929  58.366  24.975  -2.732689      33.90414 
1 1 1 14  -8  26 o 57.204  21.866  2.9557    4.2087  2.9557    4.2087  0.0000    0.0000  57.204  21.866  ?       ?       0.000000       21.86602 
1 1 1 14  -8  27 o 312.238 16.491  120.978   12.387  109.601   15.263  142.936   21.204  294.277 21.635  332.423 26.643  -38.14590      34.32090 
1 1 1 14  -8  28 o 61.290  24.908  2.4335    5.7702  -6.1042   7.7805  12.869    8.6018  53.202  24.793  98.245  31.790  -45.04255      40.31472 
1 1 1 14  -8  29 o 58.311  23.571  2.3282    5.1352  -2.8882   6.4028  11.734    8.5977  51.946  23.567  94.257  31.834  -42.31113      39.60827 
1 1 1 14  -8  30 o 146.072 18.592  27.277    6.4083  22.945    7.8803  35.735    11.011  130.466 25.932  161.529 29.316  -31.06276      39.13948 
1 1 1 14  -7  0  o 771.286 33.992  729.334   63.140  756.822   81.721  688.622   99.456  781.929 43.461  739.649 56.115  42.27966       70.97685 
1 1 1 14  -7  1  o 95.401  20.764  11.468    4.6464  21.701    6.7565  2.2864    6.3999  131.972 21.979  65.315  26.345  66.65698       34.30908 
1 1 1 14  -7  2  o 509.207 17.890  314.534   21.959  317.670   31.067  311.403   31.043  510.504 25.285  505.384 25.525  5.119720       35.92868 
1 1 1 14  -7  3  o 285.337 20.179  99.225    13.811  0.0000    0.0000  99.225    13.811  ?       ?       285.337 20.179  0.000000       20.17924 
1 1 1 14  -7  4  o 541.689 24.103  357.259   31.442  364.002   40.247  346.699   50.366  545.350 30.692  529.745 39.670  15.60498       50.15691 
1 1 1 14  -7  5  o 329.565 15.488  131.763   12.288  152.999   22.436  122.663   14.687  353.611 26.473  317.513 19.250  36.09756       32.73212 
1 1 1 14  -7  6  o 498.341 24.663  302.662   29.581  302.662   29.581  0.0000    0.0000  498.341 24.663  ?       ?       0.000000       24.66333 
1 1 1 14  -7  7  o 760.172 29.535  705.962   54.100  723.912   65.704  668.174   95.333  767.752 35.544  729.119 54.554  38.63336       65.11172 
1 1 1 14  -7  8  f 705.991 30.918  609.969   52.570  575.153   84.101  632.298   67.350  677.202 51.834  715.921 39.115  -38.71942      64.93682 
1 1 1 14  -7  9  o 942.848 45.640  1104.29   103.580 0.0000    0.0000  1104.29   103.580 ?       ?       942.848 45.640  0.000000       45.64003 
1 1 1 14  -7  10 o 526.936 21.149  337.711   26.851  351.047   37.980  324.385   37.965  535.377 29.498  514.267 30.718  21.11011       42.58831 
1 1 1 14  -7  11 o 445.482 18.359  241.085   19.702  219.989   27.671  262.779   28.060  423.880 27.183  463.871 25.150  -39.99106      37.03284 
1 1 1 14  -7  12 o 470.814 19.104  269.441   21.669  238.116   38.524  283.939   26.209  438.387 36.737  482.687 22.553  -44.29993      43.10735 
1 1 1 14  -7  13 o 77.666  25.310  7.0926    5.4472  7.0926    5.4472  0.0000    0.0000  77.666  25.310  ?       ?       0.000000       25.31049 
1 1 1 14  -7  14 o 610.367 24.363  454.871   35.828  440.689   50.557  469.179   50.780  597.077 35.230  616.527 34.251  -19.45074      49.13490 
1 1 1 14  -7  15 o 257.261 15.692  80.544    9.6998  73.787    12.086  92.775    16.260  245.448 20.585  274.614 24.792  -29.16589      32.22405 
1 1 1 14  -7  16 o 408.822 48.092  213.704   46.560  0.0000    0.0000  213.704   46.560  ?       ?       408.822 48.092  0.000000       48.09209 
1 1 1 14  -7  17 o 439.317 21.529  236.038   22.765  213.294   28.762  274.177   37.245  415.391 28.860  469.556 33.067  -54.16473      43.88961 
1 1 1 14  -7  18 o 396.323 18.944  191.865   18.074  166.859   28.861  207.998   23.182  365.065 33.106  411.424 23.436  -46.35883      40.56204 
1 1 1 14  -7  19 o 52.445  21.274  1.4055    4.2002  1.4055    4.2002  0.0000    0.0000  52.445  21.274  ?       ?       0.000000       21.27434 
1 1 1 14  -7  20 o 225.982 17.427  62.663    9.4341  39.673    12.809  89.917    13.947  175.888 31.314  269.895 21.584  -94.00662      38.03166 
1 1 1 14  -7  21 o 221.617 17.318  60.366    9.1923  34.870    12.535  90.028    13.520  163.761 32.850  269.920 20.911  -106.1598      38.94062 
1 1 1 14  -7  22 f 318.533 28.902  128.304   21.984  0.0000    0.0000  128.304   21.984  ?       ?       318.533 28.902  0.000000       28.90194 
1 1 1 14  -7  23 o 141.370 17.232  24.861    5.7599  13.148    6.7129  57.558    11.215  100.616 27.053  214.503 21.967  -113.8867      34.84858 
1 1 1 14  -7  24 o 367.125 21.890  168.079   19.313  120.218   26.759  220.119   27.903  300.890 37.660  416.250 27.928  -115.3600      46.88519 
1 1 1 14  -7  25 o 69.441  25.087  5.2301    5.3936  5.2301    5.3936  0.0000    0.0000  69.441  25.087  ?       ?       0.000000       25.08720 
1 1 1 14  -7  26 o 143.038 17.883  25.704    6.0408  18.866    7.9033  35.314    9.3684  119.056 27.974  165.647 24.135  -46.59116      36.94646 
1 1 1 14  -7  27 o 371.869 22.779  175.718   20.352  113.726   27.670  248.788   30.041  282.813 41.782  436.515 28.665  -153.7024      50.66975 
1 1 1 14  -7  28 o 147.201 33.241  30.142    11.533  0.0000    0.0000  30.142    11.533  ?       ?       147.201 33.241  0.000000       33.24052 
1 1 1 14  -7  29 o 102.902 22.913  14.054    5.5461  9.7404    6.5588  24.877    10.390  86.087  27.751  132.962 32.617  -46.87577      42.82516 
1 1 1 14  -7  30 o 93.022  22.731  11.563    5.0608  5.4790    5.9408  27.657    9.6626  70.358  26.177  141.623 29.230  -71.26495      39.23836 
1 1 1 14  -6  0  o 257.960 11.170  80.589    6.9400  92.666    9.1916  64.573    10.584  276.427 13.817  230.014 19.236  46.41321       23.68424 
1 1 1 14  -6  1  o 104.426 17.227  13.553    4.1917  9.3316    6.7435  16.211    5.3511  88.373  28.103  113.955 20.189  -25.58160      34.60358 
1 1 1 14  -6  2  o 758.662 42.880  710.910   78.218  0.0000    0.0000  710.910   78.218  ?       ?       758.662 42.880  0.000000       42.87968 
1 1 1 14  -6  3  o 213.610 11.597  55.323    5.9584  52.433    9.0475  57.536    7.9178  207.241 18.270  217.522 15.172  -10.28117      23.74851 
1 1 1 14  -6  4  o 222.489 14.615  60.151    7.8067  53.560    9.8765  71.127    12.745  209.270 19.783  241.091 22.143  -31.82054      29.69348 
1 1 1 14  -6  5  o 539.399 39.572  359.174   51.174  359.174   51.174  0.0000    0.0000  539.399 39.572  ?       ?       0.000000       39.57204 
1 1 1 14  -6  6  o 352.899 13.177  150.839   11.207  146.971   15.848  154.707   15.850  347.711 18.950  356.832 18.462  -9.121063      26.45632 
1 1 1 14  -6  7  f 48.367  19.350  1.3622    3.4225  0.3452    4.4874  2.7767    5.2919  50.961  21.447  62.116  24.307  -11.15525      32.41592 
1 1 1 14  -6  8  o 393.259 24.362  188.741   23.016  0.0000    0.0000  188.741   23.016  ?       ?       393.259 24.362  0.000000       24.36218 
1 1 1 14  -6  9  o 348.381 17.444  147.438   14.625  157.595   23.866  141.329   18.508  358.526 27.790  340.323 22.655  18.20313       35.85407 
1 1 1 14  -6  10 o 461.129 21.324  258.764   23.675  263.083   30.132  251.796   38.273  463.849 27.024  451.688 35.379  12.16083       44.51976 
1 1 1 14  -6  11 o 485.440 22.703  287.096   26.534  280.917   33.753  297.094   42.931  478.703 29.346  490.323 36.529  -11.62070      46.85712 
1 1 1 14  -6  12 o 610.301 44.691  464.862   65.392  464.862   65.392  0.0000    0.0000  610.301 44.691  ?       ?       0.000000       44.69098 
1 1 1 14  -6  13 o 729.092 28.453  650.631   49.987  620.733   70.569  680.739   70.816  706.629 41.549  741.006 39.730  -34.37714      57.48759 
1 1 1 14  -6  14 o 629.701 31.857  487.889   48.273  458.463   68.143  517.534   68.395  603.615 47.134  642.996 44.331  -39.38184      64.70581 
1 1 1 14  -6  15 o 181.107 19.738  40.334    8.4906  0.0000    0.0000  40.334    8.4906  ?       ?       181.107 19.738  0.000000       19.73782 
1 1 1 14  -6  16 o 110.427 16.927  15.141    4.3690  12.194    5.3139  21.290    7.6756  98.057  22.869  129.790 25.406  -31.73369      34.18206 
1 1 1 14  -6  17 o 711.280 35.942  630.521   61.519  610.183   86.896  650.958   87.106  687.405 52.765  711.574 51.044  -24.16882      73.41352 
1 1 1 14  -6  18 o 219.218 23.100  59.467    12.042  59.467    12.042  0.0000    0.0000  219.218 23.100  ?       ?       0.000000       23.09969 
1 1 1 14  -6  19 o 388.488 21.833  185.445   20.395  175.557   28.601  195.675   29.090  374.210 31.964  395.763 30.686  -21.55331      44.30964 
1 1 1 14  -6  20 o 79.594  20.305  8.0548    3.9137  10.421    4.9352  4.0461    6.4242  90.347  22.667  69.739  26.923  20.60759       35.19421 
1 1 1 14  -6  21 o 411.497 33.572  215.191   33.063  0.0000    0.0000  215.191   33.063  ?       ?       411.497 33.572  0.000000       33.57241 
1 1 1 14  -6  22 f 112.153 18.567  15.827    4.8515  5.8471    6.3258  30.083    7.5602  74.598  27.138  154.959 20.728  -80.36122      34.14846 
1 1 1 14  -6  23 o 140.241 17.319  24.485    5.7392  22.619    7.5902  26.978    8.7702  132.730 24.592  144.795 26.046  -12.06459      35.82124 
1 1 1 14  -6  24 o 83.762  24.555  8.9736    5.2857  8.9736    5.2857  0.0000    0.0000  83.762  24.555  ?       ?       0.000000       24.55481 
1 1 1 14  -6  25 o 42.795  18.484  -0.2779   3.4899  -1.7126   4.3540  2.3004    5.8366  44.269  19.814  61.794  25.074  -17.52514      31.95776 
1 1 1 14  -6  26 o 71.013  22.984  6.2360    4.4960  4.7965    5.3502  9.6959    8.2944  67.546  24.895  89.310  31.227  -21.76340      39.93611 
1 1 1 14  -6  27 o 204.213 29.888  55.555    14.299  0.0000    0.0000  55.555    14.299  ?       ?       204.213 29.888  0.000000       29.88787 
1 1 1 14  -6  28 o 196.553 18.535  48.757    8.6916  24.480    11.002  89.060    14.176  131.785 34.266  263.649 22.486  -131.8643      40.98487 
1 1 1 14  -6  29 o 56.857  21.368  3.2457    3.9789  1.0320    4.4895  11.350    8.5901  51.601  21.566  92.804  31.812  -41.20293      38.43345 
1 1 1 14  -6  30 o 169.361 27.246  38.707    10.762  38.707    10.762  0.0000    0.0000  169.361 27.246  ?       ?       0.000000       27.24565 
1 1 1 14  -5  0  o 524.617 19.163  333.985   24.230  360.983   31.961  297.495   37.156  544.570 24.372  492.854 31.391  51.71671       39.74096 
1 1 1 14  -5  1  o 760.939 43.422  715.162   79.439  0.0000    0.0000  715.162   79.439  ?       ?       760.939 43.422  0.000000       43.42208 
1 1 1 14  -5  2  o 579.044 22.800  407.583   31.811  388.928   56.356  416.305   38.537  560.955 41.916  584.318 27.394  -23.36292      50.07396 
1 1 1 14  -5  3  o 431.501 15.432  225.611   16.050  209.263   22.582  242.299   22.816  414.629 22.645  446.460 21.229  -31.83151      31.03978 
1 1 1 14  -5  4  o 634.792 36.292  494.811   55.388  494.811   55.388  0.0000    0.0000  634.792 36.292  ?       ?       0.000000       36.29242 
1 1 1 14  -5  5  o 544.252 27.383  361.364   35.864  367.398   51.675  355.757   49.816  545.724 39.489  537.204 38.669  8.520630       55.26896 
1 1 1 14  -5  6  o 589.186 23.438  422.257   33.272  429.119   47.108  415.427   47.000  591.737 33.107  582.063 33.589  9.673828       47.16237 
1 1 1 14  -5  7  o 190.922 13.351  44.305    6.1151  45.350    10.137  43.708    7.6675  192.016 22.279  189.220 16.964  2.795456       28.00277 
1 1 1 14  -5  8  o 516.703 38.101  329.572   47.195  0.0000    0.0000  329.572   47.195  ?       ?       516.703 38.101  0.000000       38.10118 
1 1 1 14  -5  9  o 247.519 14.390  74.396    8.5617  76.002    14.281  73.495    10.697  248.882 24.068  245.576 18.172  3.305817       30.15731 
1 1 1 14  -5  10 o 747.920 32.603  685.911   58.728  680.512   93.897  689.380   75.267  735.556 53.236  746.033 41.958  -10.47748      67.78333 
1 1 1 14  -5  11 o 90.770  23.092  10.403    5.0718  10.403    5.0718  0.0000    0.0000  90.770  23.092  ?       ?       0.000000       23.09227 
1 1 1 14  -5  12 o 607.208 26.837  450.553   39.245  456.199   50.136  441.621   63.062  608.693 34.255  594.991 44.218  13.70215       55.93421 
1 1 1 14  -5  13 o 293.391 16.002  104.623   11.291  103.729   18.053  105.198   14.471  290.503 26.016  293.549 20.549  -3.046051      33.15276 
1 1 1 14  -5  14 o 191.584 18.984  45.000    8.6655  0.0000    0.0000  45.000    8.6655  ?       ?       191.584 18.984  0.000000       18.98437 
1 1 1 14  -5  15 o 253.522 17.261  78.361    10.502  84.070    14.630  72.293    15.083  261.588 23.414  241.846 26.253  19.74266       35.17680 
1 1 1 14  -5  16 o 154.657 16.362  29.349    6.0166  28.650    8.0564  30.231    9.0469  151.646 22.703  155.393 24.960  -3.747009      33.74058 
1 1 1 14  -5  17 o 122.219 18.041  18.551    5.1634  18.551    5.1634  0.0000    0.0000  122.219 18.041  ?       ?       0.000000       18.04065 
1 1 1 14  -5  18 o 309.858 16.758  117.125   12.489  109.904   15.517  130.409   21.046  299.069 21.637  324.358 27.124  -25.28891      34.69672 
1 1 1 14  -5  19 o 538.111 28.073  359.176   36.344  352.358   51.212  366.093   51.588  525.315 40.698  535.879 40.167  -10.56390      57.18118 
1 1 1 14  -5  20 o 144.930 24.954  26.615    8.4164  0.0000    0.0000  26.615    8.4164  ?       ?       144.930 24.954  0.000000       24.95440 
1 1 1 14  -5  21 o 206.710 16.204  52.466    8.0219  46.113    11.038  59.578    11.679  191.603 24.415  218.750 22.432  -27.14763      33.15514 
1 1 1 14  -5  22 o 151.889 16.416  28.540    5.9241  23.251    8.1817  34.369    8.5891  134.386 26.159  165.376 22.062  -30.98982      34.22068 
1 1 1 14  -5  23 o 363.414 24.821  165.737   21.646  125.568   26.315  249.799   38.068  309.707 35.856  437.431 36.376  -127.7233      51.07649 
1 1 1 14  -5  24 o 117.244 20.917  17.536    5.7035  12.520    6.1114  51.397    15.879  97.975  25.570  196.465 34.748  -98.48956      43.14190 
1 1 1 14  -5  25 o 345.674 21.043  149.535   17.478  101.409   24.046  203.446   25.450  274.151 37.297  399.340 26.549  -125.1888      45.78070 
1 1 1 14  -5  26 o 170.928 27.364  38.306    10.911  0.0000    0.0000  38.306    10.911  ?       ?       170.928 27.364  0.000000       27.36377 
1 1 1 14  -5  27 o 114.850 19.221  16.909    5.1414  13.736    6.2834  23.339    8.9439  101.454 25.645  131.399 28.974  -29.94449      38.69300 
1 1 1 14  -5  28 o 172.968 17.650  37.718    7.2673  30.528    9.3574  48.646    11.536  151.422 26.565  192.592 25.432  -41.17009      36.77628 
1 1 1 14  -5  29 o 64.855  23.593  4.7188    4.7812  4.7188    4.7812  0.0000    0.0000  64.855  23.593  ?       ?       0.000000       23.59321 
1 1 1 14  -5  30 o 77.393  23.496  7.8925    4.7744  3.8155    5.5510  19.482    9.3590  63.964  24.934  116.993 32.148  -53.02955      40.68426 
1 1 1 14  -4  0  o 487.350 24.086  289.132   28.252  0.0000    0.0000  289.132   28.252  ?       ?       487.350 24.086  0.000000       24.08633 
1 1 1 14  -4  1  o 726.352 28.800  643.304   50.404  632.466   71.242  654.167   71.322  716.401 41.366  728.863 40.694  -12.46271      58.02722 
1 1 1 14  -4  2  o 462.252 17.390  259.100   19.373  258.021   25.483  260.578   29.820  460.513 22.993  462.141 26.843  -1.628052      35.34423 
1 1 1 14  -4  3  o 727.576 41.651  652.499   72.856  653.194   89.316  651.117   125.947 724.076 51.428  711.084 74.468  12.99152       90.50029 
1 1 1 14  -4  4  o 242.362 22.957  71.925    13.272  71.925    13.272  0.0000    0.0000  242.362 22.957  ?       ?       0.000000       22.95652 
1 1 1 14  -4  5  o 413.222 15.886  206.977   15.818  210.906   20.748  201.523   24.446  416.534 20.697  406.477 25.032  10.05743       32.48008 
1 1 1 14  -4  6  o 128.221 13.896  20.120    4.2329  21.311    5.2583  17.926    7.1349  131.590 16.944  119.188 25.562  12.40253       30.66828 
1 1 1 14  -4  7  o 461.575 34.768  262.125   38.459  0.0000    0.0000  262.125   38.459  ?       ?       461.575 34.768  0.000000       34.76778 
1 1 1 14  -4  8  o 410.701 19.142  204.935   18.928  210.769   30.772  201.384   24.007  414.385 30.983  406.264 24.591  8.120636       39.55624 
1 1 1 14  -4  9  o 300.913 15.611  109.928   11.302  109.627   14.374  110.416   18.293  299.959 19.962  300.171 25.483  -0.2121277     32.37098 
1 1 1 14  -4  10 o 464.653 23.223  263.108   25.969  263.108   25.969  0.0000    0.0000  464.653 23.223  ?       ?       0.000000       23.22326 
1 1 1 14  -4  11 o 477.857 29.127  279.866   33.443  294.669   58.213  272.573   40.858  483.233 50.650  469.606 36.321  13.62723       62.32661 
1 1 1 14  -4  12 o 266.030 13.539  85.878    8.6670  87.246    15.790  85.288    10.368  266.528 24.825  264.802 16.297  1.725311       29.69659 
1 1 1 14  -4  13 o 184.311 23.950  42.046    10.405  0.0000    0.0000  42.046    10.405  ?       ?       184.311 23.950  0.000000       23.95011 
1 1 1 14  -4  14 o 368.128 15.739  164.563   13.956  172.920   19.707  156.156   19.766  376.372 21.781  357.359 23.033  19.01279       31.70059 
1 1 1 14  -4  15 o 312.201 15.797  118.497   11.868  123.199   14.990  110.601   19.427  317.746 19.637  299.482 27.164  18.26358       33.51864 
1 1 1 14  -4  16 o 357.679 23.672  156.891   20.326  150.764   24.887  169.167   35.226  348.987 29.824  366.147 40.528  -17.15967      50.31909 
1 1 1 14  -4  17 o 633.791 47.118  513.182   71.580  513.182   71.580  0.0000    0.0000  633.791 47.118  ?       ?       0.000000       47.11780 
1 1 1 14  -4  18 o 130.882 16.797  21.175    5.1854  13.222    6.7145  32.928    8.1621  101.807 26.914  162.799 21.276  -60.99206      34.30756 
1 1 1 14  -4  19 f 289.694 21.301  103.331   14.794  112.067   25.214  98.745    18.269  296.627 35.941  281.411 27.229  15.21609       45.09085 
1 1 1 14  -4  20 o 241.757 19.605  72.023    11.345  69.305    18.930  73.546    14.172  232.143 34.852  242.951 24.496  -10.80818      42.59909 
1 1 1 14  -4  21 o 117.520 17.320  17.239    4.7669  17.694    6.7024  16.774    6.7810  117.472 24.430  114.149 25.274  3.323029       35.15118 
1 1 1 14  -4  22 o 46.466  18.587  1.3405    3.1576  -2.2980   4.5500  4.7204    4.3854  44.298  20.004  65.030  22.708  -20.73205      30.26269 
1 1 1 14  -4  23 o 53.524  20.951  2.1962    3.9324  2.1962    3.9324  0.0000    0.0000  53.524  20.951  ?       ?       0.000000       20.95101 
1 1 1 14  -4  24 o 199.319 17.432  49.292    8.3041  34.080    10.887  70.456    12.841  161.414 29.003  236.494 22.772  -75.08011      36.87468 
1 1 1 14  -4  25 o 365.152 33.101  175.777   28.864  0.0000    0.0000  175.777   28.864  ?       ?       365.152 33.101  0.000000       33.10134 
1 1 1 14  -4  26 o 180.809 20.469  41.421    8.7781  39.293    13.322  43.055    11.670  169.581 33.727  181.080 27.562  -11.49883      43.55656 
1 1 1 14  -4  27 o 131.509 17.567  21.889    5.4381  16.706    6.8239  30.909    9.0020  111.801 25.805  153.404 25.179  -41.60327      36.05416 
1 1 1 14  -4  28 o 31.501  14.950  -3.6114   3.0667  -3.6114   3.0667  0.0000    0.0000  31.501  14.950  ?       ?       0.000000       14.95028 
1 1 1 14  -4  29 o 64.795  20.907  5.2858    3.7220  0.4982    4.5681  14.741    6.4197  50.389  21.441  104.169 25.690  -53.77984      33.46219 
1 1 1 14  -3  0  o 386.725 18.455  181.569   17.181  179.250   21.810  185.362   27.893  383.534 23.669  388.967 29.933  -5.432831      38.16039 
1 1 1 14  -3  1  o 306.669 12.398  113.887   9.1600  123.124   12.065  101.315   14.075  318.585 15.734  288.395 20.346  30.18945       25.72008 
1 1 1 14  -3  2  o 130.429 13.047  20.775    4.0533  19.890    6.4785  21.345    5.1959  126.244 22.059  131.743 16.712  -5.499054      27.67430 
1 1 1 14  -3  3  o 700.403 33.547  600.310   56.560  600.310   56.560  0.0000    0.0000  700.403 33.547  ?       ?       0.000000       33.54661 
1 1 1 14  -3  4  o 307.652 13.656  114.698   10.117  117.781   12.123  107.626   18.363  311.526 16.175  296.460 25.916  15.06638       30.54960 
1 1 1 14  -3  5  o 425.926 17.371  220.050   17.825  239.588   25.298  200.785   25.121  443.566 23.710  405.610 25.787  37.95657       35.03011 
1 1 1 14  -3  6  o 154.804 14.717  29.256    5.4343  0.0000    0.0000  29.256    5.4343  ?       ?       154.804 14.717  0.000000       14.71747 
1 1 1 14  -3  7  o 570.416 22.622  395.654   31.091  393.760   55.255  396.531   37.610  564.438 40.824  570.079 27.407  -5.640564      49.17090 
1 1 1 14  -3  8  o 456.475 18.559  252.967   20.410  247.693   28.813  258.280   28.917  450.324 26.621  459.974 26.147  -9.649506      37.31403 
1 1 1 14  -3  9  o 299.461 20.104  109.282   14.450  109.282   14.450  0.0000    0.0000  299.461 20.104  ?       ?       0.000000       20.10393 
1 1 1 14  -3  10 o 238.931 13.899  69.320    7.9828  70.949    10.163  66.697    12.898  241.313 17.565  233.099 23.228  8.213837       29.12184 
1 1 1 14  -3  11 o 636.096 25.069  493.448   38.422  478.649   68.161  500.341   46.517  619.100 45.931  639.058 30.236  -19.95770      54.98940 
1 1 1 14  -3  12 o 284.331 25.409  99.277    17.258  0.0000    0.0000  99.277    17.258  ?       ?       284.331 25.409  0.000000       25.40891 
1 1 1 14  -3  13 o 173.122 13.950  36.523    5.7812  38.114    7.3023  33.850    9.4633  176.433 17.368  164.939 24.509  11.49408       30.03920 
1 1 1 14  -3  14 o 439.455 20.090  235.211   21.258  242.824   26.987  222.764   34.508  445.402 25.200  424.128 33.985  21.27393       42.30878 
1 1 1 14  -3  15 o 649.006 32.801  520.040   51.227  515.821   72.383  524.274   72.510  638.795 47.270  644.230 46.942  -5.435486      66.61849 
1 1 1 14  -3  16 o 307.421 26.419  116.606   19.418  116.606   19.418  0.0000    0.0000  307.421 26.419  ?       ?       0.000000       26.41939 
1 1 1 14  -3  17 f 356.630 20.415  155.620   17.504  169.378   24.713  141.772   24.795  370.018 27.869  337.425 30.775  32.59286       41.51895 
1 1 1 14  -3  18 o 157.116 15.848  30.315    5.9294  23.335    8.0424  38.628    8.7766  135.650 25.493  176.555 21.001  -40.90512      33.02989 
1 1 1 14  -3  19 o 192.609 24.269  46.347    11.035  0.0000    0.0000  46.347    11.035  ?       ?       192.609 24.269  0.000000       24.26909 
1 1 1 14  -3  20 o 428.212 23.414  226.756   24.114  212.970   33.852  240.956   34.357  409.240 34.587  436.516 32.842  -27.27600      47.69584 
1 1 1 14  -3  21 o 186.685 16.010  42.872    7.1461  47.221    10.037  38.400    10.177  194.529 21.742  174.263 24.897  20.26547       33.05420 
1 1 1 14  -3  22 o 203.557 22.921  52.032    11.069  52.032    11.069  0.0000    0.0000  203.557 22.921  ?       ?       0.000000       22.92092 
1 1 1 14  -3  23 o 321.900 22.887  129.704   17.670  139.507   21.363  108.472   31.441  331.683 26.910  277.714 48.667  53.96909       55.61102 
1 1 1 14  -3  24 o 213.882 17.003  56.683    8.7075  49.507    11.514  66.270    13.308  196.942 24.763  228.347 24.524  -31.40469      34.85171 
1 1 1 14  -3  25 o 124.094 29.255  20.602    8.6207  0.0000    0.0000  20.602    8.6207  ?       ?       124.094 29.255  0.000000       29.25518 
1 1 1 14  -3  26 o 57.133  19.637  3.7821    3.2738  3.9960    3.7130  3.0349    6.9393  59.411  20.884  67.276  27.325  -7.864655      34.39167 
1 1 1 14  -3  27 f 139.793 18.460  24.828    6.0781  16.951    7.2843  42.881    11.028  112.039 27.206  180.531 26.055  -68.49265      37.66997 
1 1 1 14  -3  28 o 220.399 25.858  64.025    13.497  64.025    13.497  0.0000    0.0000  220.399 25.858  ?       ?       0.000000       25.85771 
1 1 1 14  -3  29 o 107.013 21.762  15.149    5.4305  12.039    6.4074  23.079    10.232  93.949  26.887  126.924 33.066  -32.97543      42.61776 
1 1 1 14  -2  0  o 468.642 18.885  266.503   21.323  269.497   30.152  263.508   30.158  470.060 26.679  464.733 26.995  5.326355       37.95440 
1 1 1 14  -2  1  o 49.354  17.760  2.4632    2.6997  2.0231    4.3778  2.7333    3.4295  55.622  22.003  53.887  19.919  1.734711       29.68027 
1 1 1 14  -2  2  o 293.885 18.917  105.064   13.351  105.064   13.351  0.0000    0.0000  293.885 18.917  ?       ?       0.000000       18.91708 
1 1 1 14  -2  3  o 143.943 10.149  25.161    3.5045  29.272    5.4470  22.258    4.5777  154.855 14.748  134.901 14.272  19.95366       20.52251 
1 1 1 14  -2  4  o 593.406 23.376  428.121   33.423  436.829   47.230  419.385   47.305  597.354 32.877  585.080 33.632  12.27423       47.03135 
1 1 1 14  -2  5  o 482.086 28.061  283.822   32.519  0.0000    0.0000  283.822   32.519  ?       ?       482.086 28.061  0.000000       28.06148 
1 1 1 14  -2  6  o 564.349 22.437  387.179   30.509  399.747   43.192  374.664   43.101  571.539 31.424  553.017 32.425  18.52173       45.15324 
1 1 1 14  -2  7  o 272.163 13.026  89.792    8.5341  100.375   12.392  80.245    11.770  287.279 17.958  256.591 19.137  30.68860       26.24339 
1 1 1 14  -2  8  o 591.023 33.303  428.567   47.326  428.567   47.326  0.0000    0.0000  591.023 33.303  ?       ?       0.000000       33.30259 
1 1 1 14  -2  9  o 337.259 20.785  138.572   16.841  138.572   16.841  0.0000    0.0000  337.259 20.785  ?       ?       0.000000       20.78506 
1 1 1 14  -2  10 o 265.030 16.857  85.453    10.730  89.746    15.149  81.132    15.199  270.683 23.412  257.026 24.802  13.65778       34.10671 
1 1 1 14  -2  11 o 391.536 18.685  186.387   17.611  187.340   28.658  185.808   22.323  390.196 30.668  390.057 23.819  0.1393738      38.83144 
1 1 1 14  -2  12 o 449.572 26.496  247.377   28.631  0.0000    0.0000  247.377   28.631  ?       ?       449.572 26.496  0.000000       26.49614 
1 1 1 14  -2  13 o 464.523 28.242  264.763   31.523  284.988   38.767  225.297   54.156  480.406 33.638  418.932 54.862  61.47427       64.35374 
1 1 1 14  -2  14 o 459.108 20.950  256.926   23.160  259.303   29.450  253.072   37.495  459.868 26.640  451.882 34.633  7.985321       43.69360 
1 1 1 14  -2  15 o 217.522 16.848  57.772    8.7789  57.772    8.7789  0.0000    0.0000  217.522 16.848  ?       ?       0.000000       16.84810 
1 1 1 14  -2  16 o 155.212 15.250  29.510    5.6407  33.077    7.9532  25.899    8.0014  163.503 20.605  143.708 23.902  19.79507       31.55707 
1 1 1 14  -2  17 o 144.492 12.916  25.512    4.4581  20.925    7.4547  28.066    5.5623  128.514 24.927  151.233 15.451  -22.71881      29.32721 
1 1 1 14  -2  18 o 245.175 17.801  73.643    10.465  0.0000    0.0000  73.643    10.465  ?       ?       245.175 17.801  0.000000       17.80121 
1 1 1 14  -2  19 f 412.974 22.650  210.218   22.496  207.508   31.670  212.978   31.960  405.858 32.596  411.279 32.450  -5.420349      45.99443 
1 1 1 14  -2  20 o 57.948  18.911  3.9704    3.0403  3.1927    3.9606  5.0861    4.7439  57.631  21.387  67.677  23.619  -10.04613      31.86327 
1 1 1 14  -2  21 o 202.310 22.705  51.242    10.898  51.242    10.898  0.0000    0.0000  202.310 22.705  ?       ?       0.000000       22.70453 
1 1 1 14  -2  22 o 293.896 18.394  106.663   12.986  115.467   18.223  97.578    18.511  302.948 25.141  276.944 28.072  26.00385       37.68479 
1 1 1 14  -2  23 o 185.005 16.108  42.309    7.1230  42.071    9.4778  42.618    10.798  182.688 21.927  182.705 25.145  -0.1672363E-01 33.36256 
1 1 1 14  -2  24 f 387.619 33.813  197.950   31.326  0.0000    0.0000  197.950   31.326  ?       ?       387.619 33.813  0.000000       33.81272 
1 1 1 14  -2  25 o 203.912 16.473  51.683    8.0405  47.364    10.644  57.422    12.270  192.358 23.402  211.487 24.484  -19.12929      33.86876 
1 1 1 14  -2  26 o 307.711 19.565  119.132   14.460  112.543   19.535  127.117   21.505  292.985 27.956  310.569 29.018  -17.58359      40.29337 
1 1 1 14  -2  27 o 361.470 31.674  176.404   27.362  176.404   27.362  0.0000    0.0000  361.470 31.674  ?       ?       0.000000       31.67376 
1 1 1 14  -2  28 o 297.707 19.707  112.741   14.084  106.095   18.833  121.175   21.215  281.554 28.080  299.269 29.757  -17.71481      40.91462 
1 1 1 14  -2  29 o 251.868 30.563  87.085    18.205  0.0000    0.0000  87.085    18.205  ?       ?       251.868 30.563  0.000000       30.56329 
1 1 1 14  -1  0  o 491.136 19.484  292.756   23.056  277.314   40.870  299.965   27.924  474.889 35.914  496.575 23.358  -21.68600      42.84124 
1 1 1 14  -1  1  o 501.510 28.581  307.096   34.462  307.096   34.462  0.0000    0.0000  501.510 28.581  ?       ?       0.000000       28.58127 
1 1 1 14  -1  2  o 601.997 22.154  440.239   32.143  461.505   49.355  424.576   42.357  613.948 33.424  589.653 29.851  24.29468       44.81369 
1 1 1 14  -1  3  o 412.615 15.575  206.318   15.487  217.899   20.389  190.523   23.811  423.529 19.997  395.224 25.084  28.30536       32.07983 
1 1 1 14  -1  4  o 223.088 21.539  60.920    11.457  0.0000    0.0000  60.920    11.457  ?       ?       223.088 21.539  0.000000       21.53926 
1 1 1 14  -1  5  o 468.301 18.777  266.153   21.186  273.702   29.937  258.579   29.986  473.705 26.280  460.238 27.107  13.46719       37.75533 
1 1 1 14  -1  6  o 1147.21 49.575  1634.90   136.980 1686.10   217.921 1601.46   176.123 1140.06 79.677  1123.91 65.189  16.15063       102.9464 
1 1 1 14  -1  7  o 1174.98 45.463  1708.97   128.721 1627.65   225.260 1748.40   156.853 1113.52 84.422  1181.62 55.136  -68.10547      100.8316 
1 1 1 14  -1  8  o 503.125 37.074  312.310   44.716  312.310   44.716  0.0000    0.0000  503.125 37.074  ?       ?       0.000000       37.07429 
1 1 1 14  -1  9  o 224.482 11.792  61.107    6.3682  67.069    9.3007  55.844    8.7377  234.724 16.518  214.010 17.052  20.71327       23.74093 
1 1 1 14  -1  10 o 365.567 15.444  162.134   13.600  165.535   19.141  158.666   19.326  368.511 21.610  360.642 22.306  7.868408       31.05692 
1 1 1 14  -1  11 o 137.510 22.319  23.567    7.1556  0.0000    0.0000  23.567    7.1556  ?       ?       137.510 22.319  0.000000       22.31869 
1 1 1 14  -1  12 o 810.962 35.398  810.693   69.137  797.591   88.611  831.078   110.532 798.610 46.156  807.971 57.031  -9.360474      73.36834 
1 1 1 14  -1  13 o 64.870  21.566  4.8457    3.9475  5.1733    7.2936  4.7100    4.6945  76.370  28.881  66.520  23.474  9.850090       37.21729 
1 1 1 14  -1  14 o 447.364 34.762  248.317   37.250  248.317   37.250  0.0000    0.0000  447.364 34.762  ?       ?       0.000000       34.76178 
1 1 1 14  -1  15 o 505.847 23.087  312.897   28.120  322.347   45.459  307.039   35.789  508.274 37.306  498.937 29.848  9.336426       47.77698 
1 1 1 14  -1  16 o 535.940 27.768  353.999   35.806  345.270   50.614  362.743   50.660  523.351 40.371  537.060 39.344  -13.70959      56.37155 
1 1 1 14  -1  17 o 275.726 24.529  94.016    16.158  0.0000    0.0000  94.016    16.158  ?       ?       275.726 24.529  0.000000       24.52854 
1 1 1 14  -1  18 o 316.219 18.703  122.494   14.215  111.279   20.082  133.758   20.124  298.547 28.195  328.456 25.580  -29.90891      38.06976 
1 1 1 14  -1  19 o 280.907 17.501  96.714    11.810  93.196    16.622  100.299   16.782  273.431 25.474  283.993 24.722  -10.56143      35.49806 
1 1 1 14  -1  20 o 250.526 23.922  78.337    14.293  78.337    14.293  0.0000    0.0000  250.526 23.922  ?       ?       0.000000       23.92207 
1 1 1 14  -1  21 o 163.151 15.292  32.799    5.9531  36.251    8.3574  29.245    8.4819  170.205 20.768  151.704 23.953  18.50082       31.70263 
1 1 1 14  -1  22 o 217.494 16.222  58.306    8.4566  56.787    11.674  59.982    12.267  212.387 23.140  218.138 23.673  -5.750488      33.10413 
1 1 1 14  -1  23 o 106.160 27.345  14.826    7.0510  0.0000    0.0000  14.826    7.0510  ?       ?       106.160 27.345  0.000000       27.34460 
1 1 1 14  -1  24 o 353.727 20.994  156.803   17.848  166.597   24.834  146.341   25.668  358.864 28.908  333.501 32.283  25.36230       43.33448 
1 1 1 14  -1  25 o 226.267 16.553  63.675    8.9797  61.048    12.075  66.924    13.431  218.452 23.253  227.959 24.805  -9.507278      33.99927 
1 1 1 14  -1  26 o 48.316  18.957  1.8344    3.2259  1.8344    3.2259  0.0000    0.0000  48.316  18.957  ?       ?       0.000000       18.95711 
1 1 1 14  -1  27 o 82.542  18.840  8.8839    3.6713  10.742    4.5412  5.3776    6.2375  90.290  21.198  71.117  26.749  19.17293       34.12991 
1 1 1 14  -1  28 o 226.820 17.997  65.127    9.7745  73.022    12.796  54.067    15.145  237.156 22.623  196.186 33.156  40.96957       40.13908 
1 1 1 14  0   0  o 916.609 64.856  1062.51   142.593 1062.51   142.593 0.0000    0.0000  916.609 64.856  ?       ?       0.000000       64.85566 
1 1 1 14  0   1  o 1169.48 46.072  1689.38   129.825 1776.30   183.573 1602.41   183.628 1186.59 64.321  1124.02 67.986  62.57251       93.59118 
1 1 1 14  0   2  o 1610.37 63.344  3264.38   245.790 3182.69   428.897 3304.32   299.925 1515.55 118.153 1603.76 77.694  -88.20374      141.4091 
1 1 1 14  0   3  o 368.442 18.636  164.875   16.523  0.0000    0.0000  164.875   16.523  ?       ?       368.442 18.636  0.000000       18.63607 
1 1 1 14  0   4  o 387.084 16.222  181.688   15.126  194.747   21.356  168.541   21.427  400.012 22.201  371.768 24.001  28.24408       32.69461 
1 1 1 14  0   5  o 527.603 23.648  338.745   30.046  343.488   48.177  335.726   38.436  527.955 38.053  523.842 30.524  4.113403       48.78274 
1 1 1 14  0   6  o 1213.43 47.498  1825.64   138.878 1817.34   196.336 1833.94   196.470 1193.92 68.401  1199.64 68.117  -5.718994      96.53310 
1 1 1 14  0   7  o 441.143 21.456  236.755   22.783  236.755   22.783  0.0000    0.0000  441.143 21.456  ?       ?       0.000000       21.45600 
1 1 1 14  0   8  o 296.341 13.267  106.454   9.4677  107.015   11.246  105.090   17.545  296.868 15.747  292.851 25.056  4.017090       29.59306 
1 1 1 14  0   9  o 720.677 28.101  634.523   48.799  621.512   68.939  647.589   69.084  708.722 40.459  723.813 39.686  -15.09131      56.67396 
1 1 1 14  0   10 o 93.354  23.353  11.015    5.2497  0.0000    0.0000  11.015    5.2497  ?       ?       93.354  23.353  0.000000       23.35332 
1 1 1 14  0   11 o 456.348 20.664  253.501   22.707  255.889   28.849  249.612   36.812  457.337 26.238  449.593 34.171  7.743317       43.08213 
1 1 1 14  0   12 o 636.682 27.624  496.210   42.360  477.595   67.882  508.081   54.210  617.131 45.890  641.541 35.135  -24.40973      57.79588 
1 1 1 14  0   13 o 278.493 24.557  95.315    16.342  95.315    16.342  0.0000    0.0000  278.493 24.557  ?       ?       0.000000       24.55717 
1 1 1 14  0   14 o 574.857 25.817  404.816   35.739  417.534   57.537  396.826   45.604  577.237 41.565  566.329 33.504  10.90784       53.38688 
1 1 1 14  0   15 o 82.697  15.919  8.5786    3.0628  4.4366    4.9162  11.206    3.9156  66.119  23.942  94.503  17.815  -28.38370      29.84342 
1 1 1 14  0   16 o 255.261 23.670  80.437    14.421  0.0000    0.0000  80.437    14.421  ?       ?       255.261 23.670  0.000000       23.66958 
1 1 1 14  0   17 o 215.025 15.242  56.478    7.8612  57.257    11.064  55.684    11.171  215.253 21.582  212.119 22.140  3.133789       30.91852 
1 1 1 14  0   18 o 99.307  16.501  12.329    3.8174  8.9565    5.6958  15.080    5.1436  84.793  25.646  109.320 20.234  -24.52627      32.66719 
1 1 1 14  0   19 o 310.372 26.908  120.512   19.964  120.512   19.964  0.0000    0.0000  310.372 26.908  ?       ?       0.000000       26.90835 
1 1 1 14  0   20 o 261.531 19.797  84.573    12.407  78.611    14.900  98.054    22.406  250.331 24.987  275.499 34.437  -25.16864      42.54694 
1 1 1 14  0   21 o 46.204  17.883  1.7099    2.8397  4.8190    3.6589  -2.9993   4.5031  63.483  20.747  42.515  19.470  20.96738       28.45242 
1 1 1 14  0   22 f 138.384 33.292  25.640    10.987  0.0000    0.0000  25.640    10.987  ?       ?       138.384 33.292  0.000000       33.29193 
1 1 1 14  0   23 o 374.535 21.284  175.457   19.166  180.927   26.773  169.708   27.449  374.125 29.890  360.684 31.849  13.44098       43.67817 
1 1 1 14  0   24 o 322.753 19.823  130.379   15.372  133.661   21.212  126.749   22.307  321.566 27.590  311.193 30.065  10.37241       40.80571 
1 1 1 14  0   25 o 135.824 20.276  23.612    6.4456  23.612    6.4456  0.0000    0.0000  135.824 20.276  ?       ?       0.000000       20.27648 
1 1 1 14  0   26 o 254.996 17.515  81.505    10.717  83.161    14.414  79.458    16.026  253.697 23.812  245.290 27.538  8.407303       36.40500 
1 1 1 14  0   27 o 107.025 17.554  14.690    4.3787  16.831    5.5670  11.218    7.0905  113.384 21.114  91.312  28.790  22.07283       35.70258 
1 1 1 14  0   28 o 236.743 39.474  82.903    21.767  0.0000    0.0000  82.903    21.767  ?       ?       236.743 39.474  0.000000       39.47354 
1 1 1 14  1   0  o 520.915 26.226  330.711   32.876  325.473   46.296  336.040   46.693  514.195 37.552  522.597 37.253  -8.401489      52.89608 
1 1 1 14  1   1  o 658.182 26.039  527.424   41.295  546.525   58.310  508.204   58.491  667.351 36.329  643.010 37.846  24.34143       52.46018 
1 1 1 14  1   2  o 810.135 46.091  812.318   89.776  777.083   155.417 829.962   109.982 770.120 85.004  814.021 56.310  -43.90192      101.9632 
1 1 1 14  1   3  o 257.300 17.967  80.575    11.091  0.0000    0.0000  80.575    11.091  ?       ?       257.300 17.967  0.000000       17.96733 
1 1 1 14  1   4  o 335.020 14.250  136.029   11.500  137.578   13.719  132.368   21.087  336.650 16.934  328.795 26.797  7.855072       31.69905 
1 1 1 14  1   5  o 685.463 26.545  572.520   43.846  583.793   53.154  548.515   77.565  690.748 31.960  663.607 48.755  27.14117       58.29643 
1 1 1 14  1   6  o 948.951 45.418  1115.76   103.750 1115.76   103.750 0.0000    0.0000  948.951 45.418  ?       ?       0.000000       45.41790 
1 1 1 14  1   7  o 601.570 23.479  440.483   34.034  448.189   41.170  423.848   60.487  605.708 28.231  584.354 43.181  21.35425       51.59044 
1 1 1 14  1   8  o 334.212 14.134  135.427   11.379  135.799   15.939  135.040   16.249  333.961 19.858  332.957 20.311  1.003784       28.40615 
1 1 1 14  1   9  o 339.740 27.165  141.626   22.096  0.0000    0.0000  141.626   22.096  ?       ?       339.740 27.165  0.000000       27.16519 
1 1 1 14  1   10 o 404.937 16.690  199.078   16.281  198.760   22.948  199.400   23.103  403.449 23.664  404.076 23.787  -0.6266174     33.55304 
1 1 1 14  1   11 o 433.227 19.483  228.350   20.325  238.600   25.784  211.527   33.033  441.922 24.260  413.767 33.351  28.15457       41.24092 
1 1 1 14  1   12 o 273.642 17.599  91.228    11.565  91.228    11.565  0.0000    0.0000  273.642 17.599  ?       ?       0.000000       17.59910 
1 1 1 14  1   13 o 790.507 38.807  776.925   73.836  768.251   84.760  804.223   150.357 782.124 45.080  766.844 82.512  15.28064       94.02349 
1 1 1 14  1   14 o 504.404 25.854  312.132   31.379  309.887   44.307  314.391   44.447  498.392 37.089  502.090 36.926  -3.697754      52.33655 
1 1 1 14  1   15 o 458.032 52.325  272.489   56.824  0.0000    0.0000  272.489   56.824  ?       ?       458.032 52.325  0.000000       52.32510 
1 1 1 14  1   16 o 316.516 18.505  122.495   14.079  127.951   19.858  116.979   19.964  321.619 25.791  307.007 27.217  14.61206       37.49591 
1 1 1 14  1   17 o 201.705 15.066  49.744    7.2835  55.003    10.402  44.685    10.202  211.027 20.682  189.522 22.751  21.50513       30.74668 
1 1 1 14  1   18 o 221.686 15.417  60.134    8.1996  63.373    11.632  56.935    11.560  226.187 21.562  213.979 22.725  12.20844       31.32637 
1 1 1 14  1   19 o 305.882 26.183  117.133   19.150  117.133   19.150  0.0000    0.0000  305.882 26.183  ?       ?       0.000000       26.18309 
1 1 1 14  1   20 o 230.906 16.038  65.526    8.8849  62.966    12.420  68.210    12.716  224.134 23.292  233.525 22.846  -9.391144      32.62575 
1 1 1 14  1   21 o 220.114 23.329  60.985    12.209  0.0000    0.0000  60.985    12.209  ?       ?       220.114 23.329  0.000000       23.32876 
1 1 1 14  1   22 o 72.386  18.614  6.7165    3.2710  7.7215    4.1867  5.1420    5.2403  77.575  21.574  68.768  24.743  8.806572       32.82779 
1 1 1 14  1   23 o 230.620 16.139  65.818    8.9288  65.805    12.274  65.833    13.013  227.957 22.599  227.299 24.080  0.6582794      33.02370 
1 1 1 14  1   24 o 117.695 20.848  17.841    5.7070  17.841    5.7070  0.0000    0.0000  117.695 20.848  ?       ?       0.000000       20.84778 
1 1 1 14  1   25 o 135.189 15.077  22.849    4.8371  26.386    6.2721  17.656    7.5986  144.241 18.432  114.254 27.813  29.98696       33.36600 
1 1 1 14  1   26 o 106.117 16.319  14.308    4.0470  14.533    5.1280  13.938    6.5900  105.437 20.884  101.467 26.587  3.969376       33.80834 
1 1 1 14  1   27 o 345.176 32.616  164.984   26.858  0.0000    0.0000  164.984   26.858  ?       ?       345.176 32.616  0.000000       32.61619 
1 1 1 14  2   0  o 483.489 18.983  283.684   22.115  295.409   26.672  257.891   39.559  492.876 22.474  457.712 36.091  35.16373       42.51672 
1 1 1 14  2   1  o 729.735 24.353  647.558   42.844  612.313   60.459  683.112   60.723  706.633 35.554  747.025 33.757  -40.39282      49.02668 
1 1 1 14  2   2  o 807.279 44.607  805.737   86.599  0.0000    0.0000  805.737   86.599  ?       ?       807.279 44.607  0.000000       44.60693 
1 1 1 14  2   3  o 467.445 18.510  265.161   20.848  250.039   36.945  272.226   25.252  451.001 34.186  473.103 22.170  -22.10236      40.74557 
1 1 1 14  2   4  o 765.262 30.131  715.231   55.560  700.738   78.436  729.826   78.711  752.804 43.341  768.630 42.583  -15.82593      60.75966 
1 1 1 14  2   5  o 772.096 44.127  738.245   81.912  738.245   81.912  0.0000    0.0000  772.096 44.127  ?       ?       0.000000       44.12729 
1 1 1 14  2   6  o 394.274 15.985  188.545   15.184  194.331   18.187  175.230   27.588  399.916 18.890  377.660 30.518  22.25583       35.89147 
1 1 1 14  2   7  o 242.227 11.412  71.103    6.6548  72.595    7.8324  67.229    12.620  244.592 13.314  234.152 22.605  10.44037       26.23445 
1 1 1 14  2   8  o 569.497 31.065  397.822   42.549  0.0000    0.0000  397.822   42.549  ?       ?       569.497 31.065  0.000000       31.06493 
1 1 1 14  2   9  o 185.973 11.883  42.004    5.3073  44.439    6.6247  37.642    8.8679  191.039 14.471  174.719 21.475  16.31970       25.89542 
1 1 1 14  2   10 o 619.902 30.971  471.791   46.205  468.546   65.210  475.062   65.477  612.388 44.409  616.716 44.272  -4.327148      62.70663 
1 1 1 14  2   11 o 667.035 26.180  543.927   42.078  528.716   74.395  551.082   51.024  648.187 47.879  669.481 31.658  -21.29468      57.39873 
1 1 1 14  2   12 o 528.092 38.265  347.063   48.455  347.063   48.455  0.0000    0.0000  528.092 38.265  ?       ?       0.000000       38.26541 
1 1 1 14  2   13 o 462.457 24.173  261.820   26.895  261.614   37.922  262.027   38.148  458.995 34.474  459.290 34.659  -0.2953796     48.88487 
1 1 1 14  2   14 o 375.140 23.788  172.697   21.434  166.336   25.978  186.259   37.932  366.497 29.612  383.439 41.644  -16.94205      51.09926 
1 1 1 14  2   15 o 138.493 20.489  23.894    6.6442  0.0000    0.0000  23.894    6.6442  ?       ?       138.493 20.489  0.000000       20.48927 
1 1 1 14  2   16 o 389.961 21.317  186.653   19.993  184.474   28.186  188.858   28.364  384.325 30.631  388.968 30.447  -4.642365      43.18878 
1 1 1 14  2   17 f 507.347 26.523  319.246   32.375  329.937   45.691  308.466   45.879  509.164 37.432  491.158 39.011  18.00577       54.06494 
1 1 1 14  2   18 o 193.672 21.228  46.635    9.7633  46.635    9.7633  0.0000    0.0000  193.672 21.228  ?       ?       0.000000       21.22825 
1 1 1 14  2   19 o 249.866 16.106  76.620    9.6639  78.805    13.510  74.329    13.829  251.500 22.487  243.741 23.804  7.758301       32.74630 
1 1 1 14  2   20 o 354.416 19.951  155.499   17.002  155.129   23.916  155.878   24.176  349.478 28.596  350.170 28.853  -0.6916504     40.62294 
1 1 1 14  2   21 o 111.165 21.836  15.863    5.6511  0.0000    0.0000  15.863    5.6511  ?       ?       111.165 21.836  0.000000       21.83591 
1 1 1 14  2   22 f 105.229 15.017  13.848    3.7069  13.439    4.8616  14.415    5.7293  102.274 20.405  105.302 23.167  -3.027184      30.87192 
1 1 1 14  2   23 o 304.157 18.409  115.290   13.454  122.600   18.668  107.390   19.408  309.534 25.199  287.453 28.334  22.08096       37.91845 
1 1 1 14  2   24 o 305.641 26.405  121.280   19.293  121.280   19.293  0.0000    0.0000  305.641 26.405  ?       ?       0.000000       26.40485 
1 1 1 14  2   25 o 292.429 18.251  107.432   12.821  108.647   17.369  105.977   19.004  289.122 25.133  282.977 28.193  6.144592       37.76863 
1 1 1 14  2   26 o 224.324 26.748  66.893    14.201  0.0000    0.0000  66.893    14.201  ?       ?       224.324 26.748  0.000000       26.74751 
1 1 1 14  2   27 o 315.966 32.830  139.120   24.678  0.0000    0.0000  139.120   24.678  ?       ?       315.966 32.830  0.000000       32.82955 
1 1 1 14  3   0  o 392.941 16.357  187.243   15.483  197.057   21.590  176.852   22.216  402.346 22.314  380.790 24.292  21.55621       32.98514 
1 1 1 14  3   1  o 276.476 18.215  93.002    12.091  0.0000    0.0000  93.002    12.091  ?       ?       276.476 18.215  0.000000       18.21529 
1 1 1 14  3   2  o 105.584 11.825  13.646    2.9625  13.279    3.5120  14.550    5.5160  103.782 14.404  107.566 21.984  -3.783997      26.28264 
1 1 1 14  3   3  o 290.229 13.141  102.087   9.1836  106.559   16.387  100.039   11.089  295.317 23.169  287.011 16.067  8.305908       28.19501 
1 1 1 14  3   4  o 449.058 25.460  246.050   27.489  246.050   27.489  0.0000    0.0000  449.058 25.460  ?       ?       0.000000       25.45965 
1 1 1 14  3   5  o 510.209 22.886  316.880   28.118  317.294   35.789  316.211   45.451  509.204 29.235  506.145 37.461  3.059265       47.51879 
1 1 1 14  3   6  o 112.923 9.6058  15.522    2.5939  16.059    3.0435  14.097    4.9589  114.713 11.129  106.063 20.101  8.650116       22.97673 
1 1 1 14  3   7  o 364.620 28.360  163.195   24.768  0.0000    0.0000  163.195   24.768  ?       ?       364.620 28.360  0.000000       28.35991 
1 1 1 14  3   8  o 74.112  13.540  6.8551    2.3334  6.4956    3.6916  7.0943    3.0112  72.180  20.325  75.027  17.017  -2.847084      26.50850 
1 1 1 14  3   9  o 503.868 22.257  309.353   27.007  305.469   34.317  315.673   43.775  499.178 28.596  505.197 36.129  -6.019592      46.07636 
1 1 1 14  3   10 o 199.427 14.112  48.401    6.7504  51.094    9.3849  45.515    9.7166  204.237 19.261  192.331 21.282  11.90559       28.70342 
1 1 1 14  3   11 o 349.967 27.469  150.667   23.023  150.667   23.023  0.0000    0.0000  349.967 27.469  ?       ?       0.000000       27.46912 
1 1 1 14  3   12 o 644.291 32.299  512.269   50.079  541.628   70.684  482.679   70.962  655.976 44.904  617.295 47.993  38.68018       65.72419 
1 1 1 14  3   13 o 349.028 19.427  148.690   16.305  153.289   22.930  143.987   23.190  352.580 27.147  341.311 28.400  11.26892       39.28765 
1 1 1 14  3   14 f 353.475 28.397  154.771   24.030  0.0000    0.0000  154.771   24.030  ?       ?       353.475 28.397  0.000000       28.39718 
1 1 1 14  3   15 o 463.480 24.271  264.436   27.064  246.930   38.126  282.216   38.423  442.719 35.981  474.631 33.752  -31.91119      49.33347 
1 1 1 14  3   16 o 368.463 20.115  166.591   17.826  181.556   25.146  151.475   25.273  382.093 27.443  347.659 30.417  34.43451       40.96715 
1 1 1 14  3   17 o 313.549 26.756  122.786   20.060  122.786   20.060  0.0000    0.0000  313.549 26.756  ?       ?       0.000000       26.75588 
1 1 1 14  3   18 o 109.558 13.558  14.827    3.5096  17.066    4.9172  12.503    5.0107  116.739 18.027  98.881  21.596  17.85791       28.13102 
1 1 1 14  3   19 o 181.420 14.213  40.399    6.1755  40.294    8.5335  40.514    8.9482  179.744 20.003  179.953 20.990  -0.2091980     28.99532 
1 1 1 14  3   20 o 231.757 22.989  67.511    12.693  0.0000    0.0000  67.511    12.693  ?       ?       231.757 22.989  0.000000       22.98916 
1 1 1 14  3   21 o 218.110 15.031  58.593    7.8666  58.478    10.976  58.715    11.280  215.742 21.353  215.949 21.941  -0.2069244     30.61649 
1 1 1 14  3   22 o 145.545 13.789  26.182    4.7874  31.351    6.5746  20.349    6.9847  158.332 17.491  125.115 23.997  33.21701       29.69461 
1 1 1 14  3   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  3   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  3   25 o 113.676 38.999  18.275    12.910  0.0000    0.0000  18.275    12.910  ?       ?       113.676 38.999  0.000000       38.99923 
1 1 1 14  3   26 o 79.503  24.225  8.3573    5.0692  0.0000    0.0000  8.3573    5.0692  ?       ?       79.503  24.225  0.000000       24.22514 
1 1 1 14  4   0  o 455.834 33.360  255.268   36.458  0.0000    0.0000  255.268   36.458  ?       ?       455.834 33.360  0.000000       33.35987 
1 1 1 14  4   1  o 84.709  12.426  8.8610    2.4656  8.0189    3.1155  10.272    4.0335  79.899  16.690  90.373  19.086  -10.47386      25.35446 
1 1 1 14  4   2  o 745.330 32.725  680.216   58.742  696.752   93.264  669.342   75.627  746.363 52.086  735.666 42.766  10.69690       67.39295 
1 1 1 14  4   3  o 543.044 30.920  361.186   40.370  361.186   40.370  0.0000    0.0000  543.044 30.920  ?       ?       0.000000       30.92021 
1 1 1 14  4   4  o 364.978 19.154  161.974   16.818  165.225   19.184  151.177   34.958  368.262 21.674  347.576 42.546  20.68546       47.74880 
1 1 1 14  4   5  o 545.751 23.906  362.904   31.421  360.194   39.928  367.312   50.924  542.095 30.633  544.919 38.966  -2.824463      49.56567 
1 1 1 14  4   6  o 705.339 34.080  611.493   57.862  633.401   117.216 604.434   66.534  698.066 70.518  699.072 39.584  -1.006348      80.86839 
1 1 1 14  4   7  o 629.786 35.954  489.176   54.439  485.938   92.819  490.873   67.213  614.206 63.510  627.292 44.674  -13.08612      77.64857 
1 1 1 14  4   8  o 63.241  18.176  4.9594    2.9223  9.4065    4.9988  2.6506    3.6019  86.485  23.385  54.259  20.344  32.22683       30.99527 
1 1 1 14  4   9  o 160.682 11.473  31.390    4.4213  30.727    5.3852  32.762    7.7441  158.660 14.209  163.009 20.103  -4.348953      24.61802 
1 1 1 14  4   10 o 621.164 44.410  483.749   66.159  483.749   66.159  0.0000    0.0000  621.164 44.410  ?       ?       0.000000       44.40987 
1 1 1 14  4   11 o 290.010 16.831  102.403   11.734  109.059   16.331  95.299    16.871  298.272 22.853  278.182 25.401  20.08914       34.16787 
1 1 1 14  4   12 o 88.858  13.991  9.7997    2.9023  11.261    3.8723  7.9273    4.3841  94.793  17.567  79.465  22.068  15.32783       28.20635 
1 1 1 14  4   13 o 505.914 37.885  321.175   45.936  0.0000    0.0000  321.175   45.936  ?       ?       505.914 37.885  0.000000       37.88472 
1 1 1 14  4   14 o 361.872 19.863  160.280   17.287  155.679   24.180  165.090   24.723  354.048 28.530  364.736 28.298  -10.68726      40.18354 
1 1 1 14  4   15 f 247.750 15.812  74.990    9.4082  81.942    13.167  67.739    13.447  257.800 21.347  233.502 24.205  24.29810       32.27371 
1 1 1 14  4   16 o 394.684 31.401  196.016   29.674  196.016   29.674  0.0000    0.0000  394.684 31.401  ?       ?       0.000000       31.40097 
1 1 1 14  4   17 o 65.502  17.362  5.4327    2.7895  11.156    4.2052  0.9357    3.7276  93.733  19.228  48.269  19.865  45.46424       27.64674 
1 1 1 14  4   18 o 157.918 13.863  30.625    5.2317  32.445    7.1702  28.554    7.6508  161.478 18.740  150.579 21.669  10.89886       28.64805 
1 1 1 14  4   19 o 50.616  19.425  2.1734    3.3305  0.0000    0.0000  2.1734    3.3305  ?       ?       50.616  19.425  0.000000       19.42541 
1 1 1 14  4   20 o 273.236 16.770  92.131    11.009  89.407    15.302  95.054    15.851  266.107 24.079  274.392 24.175  -8.285828      34.12019 
1 1 1 14  4   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  4   22 o 234.755 21.937  69.879    12.289  69.879    12.289  0.0000    0.0000  234.755 21.937  ?       ?       0.000000       21.93650 
1 1 1 14  4   23 o 193.790 14.543  46.559    6.7545  44.925    8.9917  48.677    10.233  188.112 20.111  194.906 22.138  -6.793289      29.90888 
1 1 1 14  4   24 o 161.682 13.799  32.459    5.3348  33.914    6.9551  30.380    8.3146  163.788 17.879  152.562 23.313  11.22679       29.37966 
1 1 1 14  4   25 o 35.135  15.619  -0.8481   2.6581  0.0000    0.0000  -0.8481   2.6581  ?       ?       35.135  15.619  0.000000       15.61936 
1 1 1 14  4   26 o 30.218  13.838  -1.4837   2.2741  0.0000    0.0000  -1.4837   2.2741  ?       ?       30.218  13.838  0.000000       13.83774 
1 1 1 14  5   0  o 539.281 23.072  353.909   29.969  341.294   37.881  375.015   48.998  528.132 29.831  551.737 36.998  -23.60443      47.52618 
1 1 1 14  5   1  o 339.048 14.659  139.380   11.971  143.558   16.344  134.546   17.581  343.485 19.794  332.167 22.048  11.31741       29.62955 
1 1 1 14  5   2  o 257.760 18.195  80.926    11.250  79.361    13.150  85.198    21.727  254.776 21.581  261.404 35.331  -6.627853      41.40096 
1 1 1 14  5   3  o 719.051 40.126  638.846   69.381  638.846   69.381  0.0000    0.0000  719.051 40.126  ?       ?       0.000000       40.12592 
1 1 1 14  5   4  o 291.888 16.463  103.541   11.554  105.978   15.790  100.732   16.952  294.486 22.377  286.667 24.736  7.819092       33.35567 
1 1 1 14  5   5  o 620.911 24.152  469.862   36.135  475.849   63.335  466.972   43.999  618.683 42.664  617.522 29.599  1.161743       51.92617 
1 1 1 14  5   6  o 174.910 13.265  37.235    5.5596  0.0000    0.0000  37.235    5.5596  ?       ?       174.910 13.265  0.000000       13.26479 
1 1 1 14  5   7  o 437.773 19.100  233.059   20.138  230.045   45.308  233.801   22.480  428.051 44.491  438.074 21.320  -10.02319      49.33559 
1 1 1 14  5   8  o 416.748 18.939  211.287   19.006  216.023   23.877  203.099   31.397  420.508 23.614  405.569 32.334  14.93936       40.03870 
1 1 1 14  5   9  o 201.007 13.498  49.143    6.5125  49.143    6.5125  0.0000    0.0000  201.007 13.498  ?       ?       0.000000       13.49846 
1 1 1 14  5   10 o 547.274 27.097  367.350   35.690  370.078   51.011  364.734   49.954  544.727 39.047  541.003 38.498  3.723755       54.83408 
1 1 1 14  5   11 o 123.351 10.680  18.547    3.1492  19.055    4.6104  18.103    4.3119  124.353 15.707  121.263 15.051  3.089645       21.75427 
1 1 1 14  5   12 o 137.147 21.118  23.459    6.7683  0.0000    0.0000  23.459    6.7683  ?       ?       137.147 21.118  0.000000       21.11821 
1 1 1 14  5   13 o 466.001 23.377  266.662   26.216  256.096   36.421  278.023   37.765  452.595 33.571  471.758 33.374  -19.16302      47.33747 
1 1 1 14  5   14 o 364.994 19.938  163.292   17.502  160.571   24.169  166.292   25.379  359.268 28.088  365.289 29.016  -6.021210      40.38427 
1 1 1 14  5   15 o 206.875 19.967  52.868    9.8488  52.868    9.8488  0.0000    0.0000  206.875 19.967  ?       ?       0.000000       19.96737 
1 1 1 14  5   16 o 150.336 13.084  27.680    4.7015  26.440    6.1663  29.402    7.2659  145.985 17.868  153.544 20.082  -7.559174      26.88005 
1 1 1 14  5   17 o 70.589  14.979  6.3069    2.4735  9.3227    3.0614  0.6368    4.1979  86.148  15.279  49.826  20.841  36.32134       25.84214 
1 1 1 14  5   18 o 161.012 20.863  32.557    7.9196  0.0000    0.0000  32.557    7.9196  ?       ?       161.012 20.863  0.000000       20.86341 
1 1 1 14  5   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  5   20 o 44.698  15.029  2.3034    1.9162  2.8317    2.0665  -0.9377   5.1183  48.539  15.571  50.254  22.034  -1.715408      26.98030 
1 1 1 14  5   21 o 189.891 17.899  45.065    8.1089  45.065    8.1089  0.0000    0.0000  189.891 17.899  ?       ?       0.000000       17.89900 
1 1 1 14  5   22 o 52.106  15.325  3.4129    2.0559  2.1191    2.3636  7.4335    4.1667  45.455  16.581  75.735  21.684  -30.27984      27.29678 
1 1 1 14  5   23 o 179.219 12.482  39.619    5.3670  34.575    6.5414  50.008    9.3878  166.005 16.542  198.400 19.866  -32.39537      25.85149 
1 1 1 14  5   24 o 30.658  14.456  -2.9682   2.7811  0.0000    0.0000  -2.9682   2.7811  ?       ?       30.658  14.456  0.000000       14.45606 
1 1 1 14  5   25 o 67.159  26.176  4.3155    6.1173  0.0000    0.0000  4.3155    6.1173  ?       ?       67.159  26.176  0.000000       26.17645 
1 1 1 14  6   0  o 271.126 13.072  89.131    8.5315  83.064    11.039  98.128    13.443  261.224 17.608  283.743 19.748  -22.51834      26.45754 
1 1 1 14  6   1  f 247.438 11.610  74.197    6.9159  71.892    7.9672  81.243    13.930  243.374 13.614  257.609 22.628  -14.23471      26.40733 
1 1 1 14  6   2  o 337.339 25.564  139.332   20.664  139.332   20.664  0.0000    0.0000  337.339 25.564  ?       ?       0.000000       25.56359 
1 1 1 14  6   3  o 175.589 10.515  37.407    4.4372  35.837    5.5861  40.091    7.3043  171.551 13.599  181.108 16.901  -9.557175      21.69235 
1 1 1 14  6   4  o 426.909 20.261  221.777   20.822  236.541   32.937  211.949   26.873  438.539 31.316  416.041 26.899  22.49826       41.28287 
1 1 1 14  6   5  o 223.443 22.048  61.277    11.739  0.0000    0.0000  61.277    11.739  ?       ?       223.443 22.048  0.000000       22.04830 
1 1 1 14  6   6  o 637.157 31.732  498.846   48.659  509.625   67.966  487.511   69.695  638.726 44.351  623.548 46.634  15.17737       64.35660 
1 1 1 14  6   7  o 831.806 36.883  855.241   73.884  902.526   117.080 823.950   95.244  840.261 58.072  809.233 48.980  31.02826       75.96999 
1 1 1 14  6   8  o 613.810 44.500  472.592   65.495  472.592   65.495  0.0000    0.0000  613.810 44.500  ?       ?       0.000000       44.49954 
1 1 1 14  6   9  o 259.522 19.337  82.314    12.029  87.827    13.991  66.692    23.552  267.678 21.839  227.305 44.512  40.37291       49.58076 
1 1 1 14  6   10 o 280.017 16.199  95.473    10.904  100.054   14.678  89.831    16.290  285.773 21.431  269.889 25.295  15.88342       33.15309 
1 1 1 14  6   11 o 761.159 56.816  755.031   103.653 0.0000    0.0000  755.031   103.653 ?       ?       761.159 56.816  0.000000       56.81596 
1 1 1 14  6   12 o 58.391  15.284  4.2927    2.1794  4.7992    2.5290  2.8316    4.2957  61.781  16.602  57.845  22.096  3.935577       27.63801 
1 1 1 14  6   13 o 170.041 14.178  35.359    5.7673  39.988    7.4026  28.209    9.1993  180.387 17.206  149.162 26.517  31.22510       31.61049 
1 1 1 14  6   14 o 403.143 30.514  203.680   29.478  203.680   29.478  0.0000    0.0000  403.143 30.514  ?       ?       0.000000       30.51419 
1 1 1 14  6   15 o 165.136 13.743  33.395    5.4293  33.366    6.9311  33.441    8.7343  164.286 17.757  163.259 22.779  1.026901       28.88273 
1 1 1 14  6   16 f 127.695 13.454  20.067    4.0855  17.951    4.9276  24.720    7.3077  119.862 17.548  139.822 22.405  -19.95972      28.45879 
1 1 1 14  6   17 o 87.090  24.320  9.7358    5.3086  0.0000    0.0000  9.7358    5.3086  ?       ?       87.090  24.320  0.000000       24.32029 
1 1 1 14  6   18 o 143.834 20.869  26.134    7.0353  26.134    7.0353  0.0000    0.0000  143.834 20.869  ?       ?       0.000000       20.86867 
1 1 1 14  6   19 o 85.562  12.969  9.1370    2.5951  7.7380    3.0011  13.284    5.1666  77.906  16.472  101.399 21.757  -23.49330      27.28911 
1 1 1 14  6   20 o 157.521 16.535  30.929    6.1944  30.929    6.1944  0.0000    0.0000  157.521 16.535  ?       ?       0.000000       16.53461 
1 1 1 14  6   21 o 47.491  14.465  2.7917    1.8076  2.8399    1.8450  1.6401    9.0201  47.905  14.618  71.173  30.201  -23.26767      33.55326 
1 1 1 14  6   22 o 216.135 26.279  61.245    13.431  61.111    15.847  61.587    25.306  212.080 31.941  194.750 52.596  17.33008       61.53471 
1 1 1 14  6   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  6   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  7   0  o 732.221 28.492  655.285   50.271  685.068   70.389  624.278   71.820  744.600 39.295  709.482 42.120  35.11774       57.60369 
1 1 1 14  7   1  f 735.883 34.719  666.043   61.509  666.043   61.509  0.0000    0.0000  735.883 34.719  ?       ?       0.000000       34.71947 
1 1 1 14  7   2  o 241.583 13.574  70.857    7.8850  79.856    12.418  64.777    10.207  255.666 20.285  230.357 18.508  25.30893       27.45952 
1 1 1 14  7   3  o 352.979 19.251  151.660   16.343  145.464   22.064  159.191   24.327  344.329 26.752  359.985 28.217  -15.65579      38.88261 
1 1 1 14  7   4  o 691.552 37.256  591.080   61.973  0.0000    0.0000  591.080   61.973  ?       ?       691.552 37.256  0.000000       37.25644 
1 1 1 14  7   5  o 208.202 11.288  52.585    5.6528  53.748    7.0936  50.559    9.3569  210.219 14.058  203.160 19.309  7.059189       23.88429 
1 1 1 14  7   6  o 303.856 13.918  112.042   10.183  113.107   13.543  110.658   15.443  304.688 18.499  300.888 21.399  3.799927       28.28682 
1 1 1 14  7   7  o 365.559 21.098  163.106   18.541  163.106   18.541  0.0000    0.0000  365.559 21.098  ?       ?       0.000000       21.09764 
1 1 1 14  7   8  o 419.111 22.215  214.606   22.398  221.309   30.514  206.775   32.980  423.554 30.036  408.178 33.769  15.37561       45.19421 
1 1 1 14  7   9  o 461.303 24.249  260.711   26.911  272.509   36.828  247.195   39.421  468.860 32.741  444.805 37.045  24.05441       49.44021 
1 1 1 14  7   10 o 577.260 45.703  424.136   63.175  0.0000    0.0000  424.136   63.175  ?       ?       577.260 45.703  0.000000       45.70338 
1 1 1 14  7   11 o 292.402 14.002  103.984   9.8555  95.171    15.069  110.572   13.028  277.998 22.648  300.821 18.022  -22.82336      28.94342 
1 1 1 14  7   12 o 274.938 17.006  92.403    11.233  90.805    14.557  94.754    17.660  271.292 22.426  275.906 26.852  -4.613373      34.98517 
1 1 1 14  7   13 o 348.562 20.074  149.204   16.821  149.298   22.233  149.078   25.724  346.389 26.794  344.287 31.290  2.102386       41.19445 
1 1 1 14  7   14 o 390.360 30.414  191.799   28.437  191.799   28.437  0.0000    0.0000  390.360 30.414  ?       ?       0.000000       30.41371 
1 1 1 14  7   15 f 406.225 22.409  204.446   21.892  198.236   29.286  212.310   32.956  395.453 30.921  407.458 33.807  -12.00525      45.81482 
1 1 1 14  7   16 o 245.394 28.548  76.775    16.597  0.0000    0.0000  76.775    16.597  ?       ?       245.394 28.548  0.000000       28.54755 
1 1 1 14  7   17 o 354.365 39.431  167.396   33.164  167.396   33.164  0.0000    0.0000  354.365 39.431  ?       ?       0.000000       39.43133 
1 1 1 14  7   18 o 107.903 16.073  14.600    4.0595  14.288    4.1385  22.538    20.881  106.587 16.625  132.592 49.125  -26.00479      51.86197 
1 1 1 14  7   19 o 143.231 16.398  25.598    5.5683  25.598    5.5683  0.0000    0.0000  143.231 16.398  ?       ?       0.000000       16.39830 
1 1 1 14  7   20 o 250.696 35.188  85.473    20.712  0.0000    0.0000  85.473    20.712  ?       ?       250.696 35.188  0.000000       35.18850 
1 1 1 14  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  7   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   0  o 464.155 22.210  262.518   24.816  262.518   24.816  0.0000    0.0000  464.155 22.210  ?       ?       0.000000       22.20985 
1 1 1 14  8   1  o 307.442 15.802  114.819   11.690  118.783   12.371  81.794    35.709  312.636 16.448  249.014 60.092  63.62224       62.30249 
1 1 1 14  8   2  o 782.785 34.686  754.649   65.387  768.573   82.939  731.781   106.289 785.326 43.920  757.078 58.608  28.24792       73.23865 
1 1 1 14  8   3  o 476.862 29.018  279.110   33.249  0.0000    0.0000  279.110   33.249  ?       ?       476.862 29.018  0.000000       29.01801 
1 1 1 14  8   4  o 784.927 34.686  759.707   65.568  812.604   83.151  672.742   106.616 807.451 42.808  722.261 61.735  85.18970       75.12469 
1 1 1 14  8   5  o 119.272 16.534  17.577    4.6330  17.143    7.3246  17.866    5.9816  116.190 26.676  119.398 21.544  -3.208778      34.28912 
1 1 1 14  8   6  o 262.328 20.718  84.225    13.015  84.225    13.015  0.0000    0.0000  262.328 20.718  ?       ?       0.000000       20.71841 
1 1 1 14  8   7  o 283.686 16.720  98.009    11.400  95.773    14.918  101.147   17.675  279.460 22.297  286.494 25.832  -7.033752      34.12344 
1 1 1 14  8   8  o 480.615 24.448  283.089   28.274  289.189   38.344  275.819   41.859  482.793 33.097  469.778 37.211  13.01529       49.80033 
1 1 1 14  8   9  o 389.707 43.044  193.435   39.824  0.0000    0.0000  193.435   39.824  ?       ?       389.707 43.044  0.000000       43.04424 
1 1 1 14  8   10 o 542.714 28.514  364.350   37.229  375.008   50.779  351.962   54.743  545.064 38.843  525.029 43.581  20.03448       58.37851 
1 1 1 14  8   11 o 300.395 18.481  110.486   13.338  115.850   17.318  102.665   20.912  306.290 23.602  285.948 30.776  20.34158       38.78403 
1 1 1 14  8   12 o 354.707 20.669  154.659   17.623  161.163   23.134  145.665   27.205  359.937 26.815  339.209 33.663  20.72803       43.03775 
1 1 1 14  8   13 o 244.249 20.897  73.781    12.204  73.781    12.204  0.0000    0.0000  244.249 20.897  ?       ?       0.000000       20.89660 
1 1 1 14  8   14 o 134.288 14.118  22.205    4.5089  21.986    5.3391  22.749    8.4189  133.031 17.013  132.786 27.178  0.2449493      32.06380 
1 1 1 14  8   15 o 124.465 19.666  19.523    5.7134  18.956    8.1920  20.060    7.9725  120.404 28.607  124.190 27.333  -3.786125      39.56591 
1 1 1 14  8   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   17 o 80.917  15.335  8.2843    2.8861  7.3410    3.2831  11.493    6.0548  75.658  18.198  93.930  25.877  -18.27219      31.63470 
1 1 1 14  8   18 o 121.274 14.510  18.287    4.1640  17.560    4.8024  20.488    8.3576  118.068 17.366  124.172 28.486  -6.103661      33.36205 
1 1 1 14  8   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  8   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  9   0  o 522.827 24.695  333.825   31.083  330.724   38.847  339.345   51.820  518.615 31.171  521.730 41.482  -3.114685      51.88829 
1 1 1 14  9   1  o 354.636 15.664  152.702   13.378  155.129   15.584  145.902   26.088  357.098 18.135  343.503 31.820  13.59473       36.62476 
1 1 1 14  9   2  o 671.139 51.750  570.474   83.203  0.0000    0.0000  570.474   83.203  ?       ?       671.139 51.750  0.000000       51.75038 
1 1 1 14  9   3  o 922.054 36.565  1051.19   81.235  1062.57   140.886 1045.52   99.428  904.421 64.956  913.873 45.206  -9.452026      79.13791 
1 1 1 14  9   4  o 89.505  13.183  9.9065    2.7634  9.2319    2.8144  28.031    14.587  86.209  14.002  147.798 39.940  -61.58900      42.32375 
1 1 1 14  9   5  o 184.864 11.151  41.499    4.9538  40.991    7.6103  41.873    6.5257  182.937 17.442  185.294 14.708  -2.356857      22.81581 
1 1 1 14  9   6  o 728.779 52.071  679.189   91.013  679.189   91.013  0.0000    0.0000  728.779 52.071  ?       ?       0.000000       52.07125 
1 1 1 14  9   7  o 242.717 15.690  71.795    9.1447  74.520    11.509  67.129    15.060  246.678 19.484  232.376 27.369  14.30125       33.59587 
1 1 1 14  9   8  o 498.281 25.796  305.426   30.926  278.923   56.132  316.977   37.057  463.740 50.976  505.781 30.490  -42.04080      59.39825 
1 1 1 14  9   9  o 496.578 42.054  314.312   49.943  0.0000    0.0000  314.312   49.943  ?       ?       496.578 42.054  0.000000       42.05380 
1 1 1 14  9   10 o 246.543 16.922  74.379    10.011  74.531    12.630  74.123    16.421  245.783 21.501  243.145 28.515  2.638550       35.71231 
1 1 1 14  9   11 o 608.971 32.534  465.775   47.658  483.367   64.562  444.713   70.644  610.639 44.091  578.916 51.068  31.72375       67.46824 
1 1 1 14  9   12 o 197.908 17.938  48.273    8.4776  48.273    8.4776  0.0000    0.0000  197.908 17.938  ?       ?       0.000000       17.93781 
1 1 1 14  9   13 o 73.272  14.829  6.7782    2.5330  7.8485    3.0360  4.3267    4.5949  78.701  16.507  64.220  23.161  14.48155       28.44145 
1 1 1 14  9   14 o 369.444 23.688  170.367   21.017  174.033   25.431  162.470   37.326  370.635 28.643  345.851 45.830  24.78354       54.04499 
1 1 1 14  9   15 o 182.195 28.681  42.910    12.199  0.0000    0.0000  42.910    12.199  ?       ?       182.195 28.681  0.000000       28.68127 
1 1 1 14  9   16 o 272.038 32.162  96.611    20.715  96.611    20.715  0.0000    0.0000  272.038 32.162  ?       ?       0.000000       32.16232 
1 1 1 14  9   17 o 182.202 19.299  41.640    8.3601  42.969    8.5867  17.450    36.636  185.039 19.515  139.438 60.054  45.60120       63.14534 
1 1 1 14  9   18 o 216.493 34.334  63.474    17.347  63.474    17.347  0.0000    0.0000  216.493 34.334  ?       ?       0.000000       34.33379 
1 1 1 14  9   19 o 142.284 47.007  30.571    18.763  0.0000    0.0000  30.571    18.763  ?       ?       142.284 47.007  0.000000       47.00749 
1 1 1 14  9   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  9   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  10  0  o 743.733 32.275  680.632   57.814  691.403   90.263  673.139   75.284  739.336 50.879  734.459 42.641  4.876770       66.38484 
1 1 1 14  10  1  o 831.582 48.998  872.112   97.933  0.0000    0.0000  872.112   97.933  ?       ?       831.582 48.998  0.000000       48.99762 
1 1 1 14  10  2  o 101.799 11.771  12.707    2.8397  12.612    4.3951  12.775    3.7206  100.289 18.844  101.477 15.693  -1.188004      24.52268 
1 1 1 14  10  3  o 204.924 12.072  51.006    5.9459  49.204    9.3354  52.235    7.7126  200.245 19.560  206.975 15.549  -6.730011      24.98666 
1 1 1 14  10  4  o 317.146 14.999  122.226   11.452  117.387   12.982  139.204   24.316  310.431 17.391  335.227 30.375  -24.79575      35.00085 
1 1 1 14  10  5  o 244.984 21.493  73.707    12.584  73.707    12.584  0.0000    0.0000  244.984 21.493  ?       ?       0.000000       21.49331 
1 1 1 14  10  6  o 322.376 16.784  126.614   13.018  129.710   15.293  118.467   24.807  325.780 19.534  307.427 33.991  18.35287       39.20370 
1 1 1 14  10  7  o 126.850 13.340  19.726    4.0242  16.035    4.9864  26.621    6.8151  113.247 18.904  146.478 19.776  -33.23127      27.35806 
1 1 1 14  10  8  o 221.561 27.261  61.393    14.275  0.0000    0.0000  61.393    14.275  ?       ?       221.561 27.261  0.000000       27.26081 
1 1 1 14  10  9  o 165.101 14.315  33.370    5.6495  38.261    7.0375  24.503    9.4744  176.455 16.719  138.063 29.331  38.39233       33.76124 
1 1 1 14  10  10 o 632.729 34.414  505.594   52.372  533.827   70.802  471.481   77.827  639.106 46.199  591.022 55.182  48.08392       71.96761 
1 1 1 14  10  11 o 210.303 19.344  54.652    9.7116  54.652    9.7116  0.0000    0.0000  210.303 19.344  ?       ?       0.000000       19.34436 
1 1 1 14  10  12 o 204.164 19.822  51.710    9.6476  55.396    14.263  48.602    13.099  208.278 29.164  195.046 28.672  13.23137       40.89773 
1 1 1 14  10  13 o 126.352 13.955  19.705    4.1861  18.729    4.9897  22.023    7.6920  122.402 17.373  130.787 25.276  -8.384781      30.67026 
1 1 1 14  10  14 o 387.290 39.012  199.213   35.980  0.0000    0.0000  199.213   35.980  ?       ?       387.290 39.012  0.000000       39.01205 
1 1 1 14  10  15 o 402.022 32.207  209.894   30.998  195.377   43.705  224.587   43.971  370.186 50.194  401.674 46.183  -31.48795      68.20790 
1 1 1 14  10  16 o 165.271 15.518  33.861    6.1193  30.873    7.3479  40.622    11.054  156.416 19.909  177.004 26.698  -20.58824      33.30348 
1 1 1 14  10  17 o 140.085 19.160  24.854    6.3103  24.854    6.3103  0.0000    0.0000  140.085 19.160  ?       ?       0.000000       19.16021 
1 1 1 14  10  18 o 56.927  15.977  4.1262    2.2850  2.0926    2.7367  8.8067    4.1518  47.081  17.716  82.092  20.898  -35.01080      27.39659 
1 1 1 14  10  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  10  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  11  0  o 492.136 33.591  299.777   39.672  0.0000    0.0000  299.777   39.672  ?       ?       492.136 33.591  0.000000       33.59140 
1 1 1 14  11  1  o 334.354 16.380  135.963   13.182  134.092   20.621  137.256   17.142  330.153 26.083  335.086 21.300  -4.932129      33.67499 
1 1 1 14  11  2  o 720.819 31.362  640.736   54.446  612.648   85.124  660.183   70.830  692.739 51.261  726.598 40.538  -33.85956      65.35333 
1 1 1 14  11  3  o 183.924 11.358  41.101    5.0188  33.253    8.0013  46.192    6.4441  163.970 20.671  194.742 13.796  -30.77199      24.85172 
1 1 1 14  11  4  o 448.329 26.862  247.483   28.942  247.483   28.942  0.0000    0.0000  448.329 26.862  ?       ?       0.000000       26.86238 
1 1 1 14  11  5  o 419.397 23.515  215.922   23.714  225.079   31.520  203.979   35.998  425.698 30.880  402.471 37.479  23.22617       48.56127 
1 1 1 14  11  6  o 623.869 32.189  484.549   48.318  486.481   65.671  482.269   71.345  616.782 44.399  610.577 48.806  6.205872       65.97948 
1 1 1 14  11  7  o 310.057 31.399  120.690   23.180  0.0000    0.0000  120.690   23.180  ?       ?       310.057 31.399  0.000000       31.39853 
1 1 1 14  11  8  o 133.531 13.187  21.859    4.1959  19.760    5.2418  25.602    7.0004  126.077 17.709  143.135 20.872  -17.05743      27.37219 
1 1 1 14  11  9  o 66.428  15.697  5.5908    2.4772  6.7684    3.2781  4.0230    3.7824  73.011  18.560  60.470  21.091  12.54014       28.09489 
1 1 1 14  11  10 o 181.978 18.981  41.012    8.2166  41.012    8.2166  0.0000    0.0000  181.978 18.981  ?       ?       0.000000       18.98085 
1 1 1 14  11  11 f 493.629 28.091  306.405   33.339  314.608   44.122  295.488   50.898  492.762 37.367  469.977 45.424  22.78494       58.81835 
1 1 1 14  11  12 o 280.433 18.728  97.193    12.607  95.940    15.797  99.390    20.919  276.616 23.889  277.731 31.770  -1.114410      39.74943 
1 1 1 14  11  13 o 127.842 26.623  21.276    7.9498  0.0000    0.0000  21.276    7.9498  ?       ?       127.842 26.623  0.000000       26.62347 
1 1 1 14  11  14 o 286.449 18.242  101.698   12.550  94.834    15.798  113.437   20.661  273.914 24.136  296.770 29.215  -22.85544      37.89553 
1 1 1 14  11  15 o 44.699  18.467  0.7911    3.2385  0.7911    3.2385  0.0000    0.0000  44.699  18.467  ?       ?       0.000000       18.46745 
1 1 1 14  11  16 o 91.041  18.661  10.661    3.9638  10.661    3.9638  0.0000    0.0000  91.041  18.661  ?       ?       0.000000       18.66142 
1 1 1 14  11  17 o 173.557 15.173  37.462    6.2936  35.158    8.0809  41.014    10.034  166.063 20.597  177.962 23.962  -11.89911      31.59755 
1 1 1 14  11  18 o 129.029 24.088  21.952    7.2278  0.0000    0.0000  21.952    7.2278  ?       ?       129.029 24.088  0.000000       24.08850 
1 1 1 14  11  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  11  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  12  0  o 381.256 26.627  178.891   24.354  188.623   37.498  171.790   32.029  386.710 40.778  370.558 36.266  16.15201       54.57188 
1 1 1 14  12  1  o 530.250 22.592  343.799   28.855  330.901   38.116  361.114   44.162  517.413 30.651  539.119 34.105  -21.70563      45.85435 
1 1 1 14  12  2  o 230.868 12.818  64.782    7.1161  60.901    8.1093  77.780    14.839  223.516 15.117  250.873 24.826  -27.35683      29.06605 
1 1 1 14  12  3  o 541.676 29.367  362.845   38.260  362.845   38.260  0.0000    0.0000  541.676 29.367  ?       ?       0.000000       29.36685 
1 1 1 14  12  4  o 251.658 14.944  77.182    9.0385  72.628    10.790  87.894    16.549  243.469 18.495  266.167 26.088  -22.69829      31.97915 
1 1 1 14  12  5  o 440.836 25.280  239.843   26.793  234.303   35.303  247.369   41.146  431.841 34.139  441.181 39.033  -9.340424      51.85601 
1 1 1 14  12  6  o 339.814 22.763  142.385   18.567  0.0000    0.0000  142.385   18.567  ?       ?       339.814 22.763  0.000000       22.76305 
1 1 1 14  12  7  o 321.924 19.375  127.245   14.988  136.084   19.419  114.220   23.573  331.337 24.449  300.100 33.085  31.23718       41.13828 
1 1 1 14  12  8  o 223.840 16.021  61.410    8.6005  57.545    11.122  67.158    13.564  215.279 21.695  231.853 24.608  -16.57442      32.80618 
1 1 1 14  12  9  f 229.896 21.229  65.615    11.650  65.615    11.650  0.0000    0.0000  229.896 21.229  ?       ?       0.000000       21.22920 
1 1 1 14  12  10 o 262.326 17.963  84.815    11.308  91.723    13.995  71.821    19.192  271.662 21.513  234.628 34.946  37.03380       41.03742 
1 1 1 14  12  11 o 236.533 17.072  69.003    9.6834  72.319    12.182  63.313    15.960  240.831 21.167  221.361 30.688  19.46964       37.27987 
1 1 1 14  12  12 o 342.853 38.440  156.480   31.271  0.0000    0.0000  156.480   31.271  ?       ?       342.853 38.440  0.000000       38.43980 
1 1 1 14  12  13 o 204.962 15.796  51.890    7.7563  47.937    9.9369  58.054    12.408  195.083 21.452  213.615 24.503  -18.53189      32.56692 
1 1 1 14  12  14 o 144.957 17.429  26.316    5.9771  28.348    8.7433  24.533    8.1897  147.732 25.432  137.112 25.684  10.62036       36.14485 
1 1 1 14  12  15 o 163.571 27.930  35.301    10.634  35.301    10.634  0.0000    0.0000  163.571 27.930  ?       ?       0.000000       27.92995 
1 1 1 14  12  16 o 254.316 17.419  80.812    10.630  71.714    13.999  93.206    16.339  235.316 25.024  268.173 25.544  -32.85724      35.75922 
1 1 1 14  12  17 o 94.784  17.359  11.525    3.8259  11.799    4.1046  9.7151    10.564  95.603  18.452  91.701  34.739  3.901718       39.33572 
1 1 1 14  12  18 o 198.382 33.086  54.741    15.289  0.0000    0.0000  54.741    15.289  ?       ?       198.382 33.086  0.000000       33.08613 
1 1 1 14  12  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  13  0  o 487.849 25.077  292.454   29.436  278.209   41.282  307.189   41.986  471.125 36.581  495.794 35.308  -24.66870      50.84124 
1 1 1 14  13  1  o 693.161 28.489  593.173   47.574  568.166   65.957  620.290   68.685  670.498 40.941  700.800 40.772  -30.30200      57.78001 
1 1 1 14  13  2  o 434.540 34.760  236.966   36.162  236.966   36.162  0.0000    0.0000  434.540 34.760  ?       ?       0.000000       34.76005 
1 1 1 14  13  3  o 173.504 13.624  36.764    5.6609  33.526    7.1539  42.186    9.2585  164.844 18.283  184.540 21.164  -19.69600      27.96722 
1 1 1 14  13  4  o 389.597 21.926  186.672   20.540  188.233   27.176  184.593   31.367  388.488 29.189  382.359 34.345  6.129425       45.07320 
1 1 1 14  13  5  o 598.781 48.650  471.530   69.723  0.0000    0.0000  471.530   69.723  ?       ?       598.781 48.650  0.000000       48.64972 
1 1 1 14  13  6  o 234.271 12.839  66.871    7.2337  57.355    11.854  72.516    9.1307  214.559 23.257  243.462 15.617  -28.90256      28.01333 
1 1 1 14  13  7  o 200.333 15.100  49.189    7.2495  52.852    10.079  45.263    10.435  206.431 20.494  190.143 23.212  16.28850       30.96459 
1 1 1 14  13  8  o 42.494  19.533  -3.3031   4.5901  -3.3031   4.5901  0.0000    0.0000  42.494  19.533  ?       ?       0.000000       19.53310 
1 1 1 14  13  9  o 184.388 14.976  41.800    6.6095  45.207    8.9735  37.760    9.7719  190.558 19.793  172.681 24.095  17.87764       31.18258 
1 1 1 14  13  10 o 198.154 15.364  48.339    7.2924  53.307    9.7939  42.158    10.925  206.846 19.856  181.802 25.598  25.04376       32.39626 
1 1 1 14  13  11 o 263.181 66.367  110.933   42.154  0.0000    0.0000  110.933   42.154  ?       ?       263.181 66.367  0.000000       66.36702 
1 1 1 14  13  12 o 274.164 18.631  93.413    12.259  89.925    16.048  98.300    18.995  265.794 25.314  275.863 28.953  -10.06848      38.45845 
1 1 1 14  13  13 o 212.157 16.230  55.795    8.2499  56.874    10.789  54.276    12.802  212.225 21.346  204.890 26.502  7.334381       34.02949 
1 1 1 14  13  14 o 132.400 18.551  22.204    5.7671  22.204    5.7671  0.0000    0.0000  132.400 18.551  ?       ?       0.000000       18.55050 
1 1 1 14  13  15 o 114.726 14.292  16.455    3.8730  15.949    4.9483  17.255    6.2226  111.481 19.071  114.586 23.288  -3.105507      30.10042 
1 1 1 14  13  16 o 230.726 16.456  66.521    9.1064  63.193    12.048  70.954    13.908  221.415 22.868  233.270 25.090  -11.85539      33.94745 
1 1 1 14  13  17 o 177.148 23.101  40.916    9.6446  0.0000    0.0000  40.916    9.6446  ?       ?       177.148 23.101  0.000000       23.10089 
1 1 1 14  13  18 o 73.396  23.480  6.9573    4.7015  0.0000    0.0000  6.9573    4.7015  ?       ?       73.396  23.480  0.000000       23.47952 
1 1 1 14  14  0  o 50.386  17.263  2.8281    2.5295  7.9231    5.2615  1.2965    2.8848  80.271  24.722  44.900  17.830  35.37123       30.48103 
1 1 1 14  14  1  o 220.153 20.114  59.722    10.572  59.722    10.572  0.0000    0.0000  220.153 20.114  ?       ?       0.000000       20.11364 
1 1 1 14  14  2  o 105.721 15.975  13.905    3.9503  7.4922    6.1486  18.413    5.1550  80.129  26.921  121.554 18.119  -41.42499      32.45015 
1 1 1 14  14  3  o 383.137 21.869  180.794   20.144  191.158   27.014  167.811   30.235  391.192 28.805  363.548 34.875  27.64453       45.23303 
1 1 1 14  14  4  o 37.915  14.605  1.1485    1.8876  0.0000    0.0000  1.1485    1.8876  ?       ?       37.915  14.605  0.000000       14.60515 
1 1 1 14  14  5  o 291.806 18.682  104.708   13.092  107.012   17.672  101.905   19.492  292.831 25.243  284.320 28.793  8.511566       38.29187 
1 1 1 14  14  6  o 204.738 15.446  51.442    7.5783  58.554    10.733  44.370    10.702  217.158 20.723  187.773 24.167  29.38441       31.83526 
1 1 1 14  14  7  o 74.732  26.076  6.3255    5.7819  6.3255    5.7819  0.0000    0.0000  74.732  26.076  ?       ?       0.000000       26.07583 
1 1 1 14  14  8  o 198.695 15.937  48.644    7.5807  50.226    10.897  47.161    10.553  199.783 23.012  193.507 23.041  6.275894       32.56448 
1 1 1 14  14  9  o 82.645  16.872  8.6833    3.2524  11.370    5.7196  7.3993    3.9538  93.609  24.884  76.056  20.894  17.55304       32.49231 
1 1 1 14  14  10 o 178.679 23.824  40.639    10.021  0.0000    0.0000  40.639    10.021  ?       ?       178.679 23.824  0.000000       23.82351 
1 1 1 14  14  11 o 238.491 17.158  70.521    9.8129  75.193    13.505  65.296    14.283  243.693 23.236  225.232 26.791  18.46069       35.46331 
1 1 1 14  14  12 f 92.682  20.369  11.119    4.4331  12.419    4.6111  -4.7570   16.110  98.116  20.142  82.962  37.536  15.15446       42.59833 
1 1 1 14  14  13 o 23.238  10.657  -0.9625   1.3557  -0.9625   1.3557  0.0000    0.0000  23.238  10.657  ?       ?       0.000000       10.65718 
1 1 1 14  14  14 f 297.172 20.858  111.960   14.870  96.998    18.355  140.525   25.362  271.004 28.480  321.979 33.097  -50.97458      43.66402 
1 1 1 14  14  15 o 256.693 21.542  84.245    13.227  100.156   21.215  74.127    16.918  270.246 33.214  234.202 30.656  36.04362       45.19867 
1 1 1 14  14  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  14  17 o 44.181  17.429  1.4942    2.7397  0.0000    0.0000  1.4942    2.7397  ?       ?       44.181  17.429  0.000000       17.42881 
1 1 1 14  15  0  o 172.557 16.307  36.594    6.7128  36.594    6.7128  0.0000    0.0000  172.557 16.307  ?       ?       0.000000       16.30699 
1 1 1 14  15  1  o 273.204 15.936  91.252    10.465  90.435    12.891  92.831    17.922  271.039 19.838  272.183 27.658  -1.144470      34.03691 
1 1 1 14  15  2  o 43.070  16.264  1.6407    2.3112  1.7188    5.4232  1.6234    2.5548  59.050  24.092  44.361  17.017  14.68977       29.49540 
1 1 1 14  15  3  o 385.152 38.077  191.626   34.943  0.0000    0.0000  191.626   34.943  ?       ?       385.152 38.077  0.000000       38.07688 
1 1 1 14  15  4  o 223.407 14.971  61.139    8.0282  55.049    10.657  69.130    12.207  210.346 21.278  235.819 21.685  -25.47305      30.38054 
1 1 1 14  15  5  o 228.136 15.338  63.855    8.3987  65.313    10.872  61.696    13.227  229.520 19.814  221.232 25.213  8.287918       32.06706 
1 1 1 14  15  6  o 400.900 33.413  207.262   32.045  207.262   32.045  0.0000    0.0000  400.900 33.413  ?       ?       0.000000       33.41280 
1 1 1 14  15  7  o 108.859 15.270  14.776    3.9028  17.229    6.9959  13.667    4.7026  115.050 25.822  103.628 19.513  11.42217       32.36555 
1 1 1 14  15  8  o 120.829 15.568  18.183    4.4358  24.506    7.5343  14.829    5.4877  138.319 23.395  107.343 21.918  30.97570       32.05826 
1 1 1 14  15  9  o 52.064  17.720  3.1100    2.6643  0.0000    0.0000  3.1100    2.6643  ?       ?       52.064  17.720  0.000000       17.71993 
1 1 1 14  15  10 o 202.309 17.082  50.878    8.2651  58.036    12.124  44.663    11.297  213.324 23.954  186.013 25.855  27.31172       35.24539 
1 1 1 14  15  11 o 125.897 14.477  19.726    4.3203  14.211    6.3988  24.346    5.8567  103.578 25.709  139.040 17.859  -35.46146      31.30389 
1 1 1 14  15  12 o 180.223 21.172  41.410    9.0363  41.410    9.0363  0.0000    0.0000  180.223 21.172  ?       ?       0.000000       21.17168 
1 1 1 14  15  13 o 64.542  16.535  5.3708    2.5878  4.9936    3.8064  5.6949    3.5287  63.916  21.175  66.799  20.182  -2.882305      29.25244 
1 1 1 14  15  14 o 138.392 14.893  23.967    4.8978  23.108    6.4113  25.171    7.5898  133.808 20.499  138.425 23.554  -4.617233      31.22462 
1 1 1 14  15  15 o 138.430 23.815  25.376    7.6720  0.0000    0.0000  25.376    7.6720  ?       ?       138.430 23.815  0.000000       23.81486 
1 1 1 14  15  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  16  0  o 448.778 21.937  248.580   23.696  268.089   32.020  224.964   35.231  462.462 28.823  419.750 35.086  42.71240       45.40714 
1 1 1 14  16  1  o 411.077 23.936  209.839   23.652  212.109   35.128  207.957   31.989  406.162 36.203  404.174 33.072  1.987976       49.03518 
1 1 1 14  16  2  o 285.283 25.657  102.067   17.483  0.0000    0.0000  102.067   17.483  ?       ?       285.283 25.657  0.000000       25.65718 
1 1 1 14  16  3  o 405.531 20.676  203.398   20.176  203.204   25.664  203.711   32.647  402.221 26.578  397.633 34.345  4.588531       43.42748 
1 1 1 14  16  4  o 502.096 27.443  317.990   33.139  342.739   46.144  291.629   47.622  511.874 37.602  466.828 42.728  45.04575       56.91728 
1 1 1 14  16  5  o 319.960 25.714  129.215   19.696  134.801   24.010  117.720   34.442  323.647 31.111  287.652 51.486  35.99536       60.15577 
1 1 1 14  16  6  o 200.855 26.808  51.710    12.675  51.710    12.675  0.0000    0.0000  200.855 26.808  ?       ?       0.000000       26.80791 
1 1 1 14  16  7  o 166.747 17.050  34.577    6.7671  37.833    11.064  32.631    8.5537  170.643 27.812  160.124 22.768  10.51947       35.94295 
1 1 1 14  16  8  o 201.686 24.327  51.949    11.606  0.0000    0.0000  51.949    11.606  ?       ?       201.686 24.327  0.000000       24.32746 
1 1 1 14  16  9  o 254.378 17.555  80.474    10.715  82.831    15.209  78.151    15.097  254.292 25.101  246.585 25.738  7.706558       35.95183 
1 1 1 14  16  10 o 263.157 17.964  86.458    11.345  84.541    16.126  88.337    15.963  255.324 26.549  261.664 25.596  -6.339920      36.87814 
1 1 1 14  16  11 o 391.698 28.130  201.055   26.424  212.611   30.948  169.967   50.760  397.678 32.518  302.603 70.753  95.07443       77.86845 
1 1 1 14  16  12 o 109.146 23.989  15.818    6.1484  15.818    6.1484  0.0000    0.0000  109.146 23.989  ?       ?       0.000000       23.98871 
1 1 1 14  16  13 o 230.282 17.121  66.591    9.4505  60.618    13.176  72.920    13.562  214.384 25.988  236.717 24.066  -22.33235      35.41912 
1 1 1 14  16  14 o 110.393 20.686  15.966    5.3107  0.0000    0.0000  15.966    5.3107  ?       ?       110.393 20.686  0.000000       20.68631 
1 1 1 14  16  15 o 118.262 23.264  18.641    6.4055  0.0000    0.0000  18.641    6.4055  ?       ?       118.262 23.264  0.000000       23.26421 
1 1 1 14  17  0  o 377.815 21.701  176.973   19.711  202.249   27.100  148.581   28.722  400.424 28.214  338.544 35.677  61.87982       45.48470 
1 1 1 14  17  1  o 179.641 22.830  40.634    9.6778  0.0000    0.0000  40.634    9.6778  ?       ?       179.641 22.830  0.000000       22.82977 
1 1 1 14  17  2  o 325.936 20.197  131.722   15.815  120.736   20.862  146.566   24.249  308.059 28.369  338.660 29.967  -30.60110      41.26523 
1 1 1 14  17  3  o 45.946  17.435  1.8680    2.6635  -3.8977   8.7290  2.4600    2.7968  61.317  27.697  49.386  18.033  11.93008       33.04978 
1 1 1 14  17  4  o 289.931 20.511  104.713   14.264  87.881    20.729  119.851   19.659  258.581 34.030  307.029 26.790  -48.44839      43.30942 
1 1 1 14  17  5  o 192.853 32.045  49.087    14.397  49.087    14.397  0.0000    0.0000  192.853 32.045  ?       ?       0.000000       32.04529 
1 1 1 14  17  6  o 108.791 16.787  14.906    4.2673  15.962    9.5727  14.644    4.7671  109.548 33.272  107.192 19.123  2.355438       38.37566 
1 1 1 14  17  7  o 207.439 21.232  54.350    10.483  51.521    23.037  55.089    11.773  184.745 50.305  207.651 23.920  -22.90570      55.70291 
1 1 1 14  17  8  o 176.040 22.086  39.563    9.1804  0.0000    0.0000  39.563    9.1804  ?       ?       176.040 22.086  0.000000       22.08566 
1 1 1 14  17  9  o 51.091  16.417  3.1695    2.2965  5.1448    4.7217  2.5575    2.6284  66.821  23.545  48.864  17.531  17.95657       29.35484 
1 1 1 14  17  10 o 240.973 17.495  72.747    10.109  80.028    14.934  66.591    13.733  248.052 25.291  225.872 25.636  22.18031       36.01232 
1 1 1 14  17  11 o 154.087 23.253  30.984    8.3813  30.984    8.3813  0.0000    0.0000  154.087 23.253  ?       ?       0.000000       23.25335 
1 1 1 14  17  12 o 57.928  15.963  4.3121    2.3037  6.7376    5.0190  3.6647    2.5930  73.099  24.318  54.470  17.438  18.62857       29.92440 
1 1 1 14  17  13 o 71.975  30.999  1.5906    9.7618  0.0000    0.0000  1.5906    9.7618  ?       ?       71.975  30.999  0.000000       30.99928 
1 1 1 14  18  0  o 165.260 22.395  34.523    8.7053  0.0000    0.0000  34.523    8.7053  ?       ?       165.260 22.395  0.000000       22.39491 
1 1 1 14  18  1  o 168.482 17.562  35.288    7.0385  42.928    12.692  31.895    8.4583  181.477 30.018  158.525 22.752  22.95169       37.66565 
1 1 1 14  18  2  o 128.893 17.888  20.845    5.4164  22.160    13.238  20.580    5.9360  127.902 39.183  127.491 19.938  0.4107819      43.96394 
1 1 1 14  18  3  o 49.015  18.374  2.2581    2.9379  4.2419    11.363  2.1160    3.0413  84.037  34.644  48.879  18.611  35.15762       39.32648 
1 1 1 14  18  4  o 252.412 32.501  84.065    19.346  84.065    19.346  0.0000    0.0000  252.412 32.501  ?       ?       0.000000       32.50099 
1 1 1 14  18  5  o 417.904 25.328  222.543   25.434  242.761   37.072  204.563   34.960  424.852 36.496  388.452 37.754  36.39929       52.51023 
1 1 1 14  18  6  o 153.846 16.583  29.578    6.0621  26.380    9.8520  31.526    7.6902  140.073 30.035  157.442 20.736  -17.36909      36.49738 
1 1 1 14  18  7  o 206.529 24.035  54.954    11.761  0.0000    0.0000  54.954    11.761  ?       ?       206.529 24.035  0.000000       24.03519 
1 1 1 14  18  8  o 214.650 17.111  57.661    8.7940  64.704    13.678  52.699    11.481  222.580 25.940  201.724 24.048  20.85609       35.37226 
1 1 1 14  18  9  o 301.341 20.565  115.273   14.872  130.614   22.021  102.410   20.165  313.021 29.487  275.767 30.814  37.25418       42.64968 
1 1 1 14  18  10 o 205.773 19.714  53.913    9.6742  53.913    9.6742  0.0000    0.0000  205.773 19.714  ?       ?       0.000000       19.71441 
1 1 1 14  18  11 o 206.233 16.330  53.439    8.0644  55.730    12.460  51.787    10.579  204.926 25.752  199.679 22.327  5.247131       34.08311 
1 1 1 14  18  12 o 70.352  17.501  6.4596    2.9602  0.0000    0.0000  6.4596    2.9602  ?       ?       70.352  17.501  0.000000       17.50086 
1 1 1 14  19  0  o 223.918 25.241  63.906    13.408  0.0000    0.0000  63.906    13.408  ?       ?       223.918 25.241  0.000000       25.24129 
1 1 1 14  19  1  o 99.532  19.512  12.689    4.5209  21.853    10.989  10.822    4.9600  126.784 34.835  91.225  22.631  35.55900       41.54038 
1 1 1 14  19  2  o 84.459  15.148  9.0178    2.9753  14.908    12.809  8.6819    3.0590  108.938 38.743  82.668  15.904  26.27012       41.88063 
1 1 1 14  19  3  o 213.811 30.682  60.404    15.384  60.404    15.384  0.0000    0.0000  213.811 30.682  ?       ?       0.000000       30.68161 
1 1 1 14  19  4  o 61.519  18.625  4.7570    3.0030  6.5405    7.5042  4.4170    3.2768  78.475  29.377  60.278  19.630  18.19727       35.33141 
1 1 1 14  19  5  o 246.056 19.281  76.119    11.362  75.265    17.760  76.710    14.784  236.861 31.866  243.451 25.532  -6.590530      40.83316 
1 1 1 14  19  6  o 357.320 34.265  174.041   29.197  0.0000    0.0000  174.041   29.197  ?       ?       357.320 34.265  0.000000       34.26493 
1 1 1 14  19  7  o 106.106 17.098  14.349    4.2311  10.607    8.0546  15.775    4.9724  90.608  30.811  110.624 19.321  -20.01612      36.36749 
1 1 1 14  19  8  o 335.542 20.981  143.434   16.911  159.231   23.278  125.779   24.609  346.616 28.057  301.228 34.459  45.38770       44.43634 
1 1 1 14  19  9  o 164.469 29.484  37.033    11.277  37.033    11.277  0.0000    0.0000  164.469 29.484  ?       ?       0.000000       29.48414 
1 1 1 14  19  10 o 106.654 27.379  15.660    7.0852  14.726    7.8396  19.826    16.553  102.813 29.838  116.614 43.635  -13.80093      52.86143 
1 1 1 14  20  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  20  1  o 55.380  17.559  3.7557    2.6340  -3.5472   11.079  4.1933    2.7118  69.652  31.356  57.989  17.728  11.66356       36.02019 
1 1 1 14  20  2  o 190.746 21.961  46.397    9.9290  46.397    9.9290  0.0000    0.0000  190.746 21.961  ?       ?       0.000000       21.96130 
1 1 1 14  20  3  o 88.309  18.525  10.069    3.8233  8.5301    8.4154  10.470    4.2918  85.592  31.276  89.656  20.302  -4.063309      37.28707 
1 1 1 14  20  4  o 239.553 16.250  71.510    9.3423  69.957    12.070  73.830    14.755  234.164 21.593  237.721 26.140  -3.557098      33.90556 
1 1 1 14  20  5  o 241.547 24.226  75.641    13.937  0.0000    0.0000  75.641    13.937  ?       ?       241.547 24.226  0.000000       24.22570 
1 1 1 14  20  6  o 268.717 20.324  91.841    13.087  97.316    20.872  88.294    16.800  265.917 33.235  258.249 27.361  7.667999       43.04905 
1 1 1 14  20  7  o 176.385 17.394  39.321    7.3109  36.834    12.435  40.635    9.0378  161.863 32.944  177.272 21.560  -15.40839      39.37168 
1 1 1 14  20  8  o 112.354 32.714  17.982    9.4098  17.982    9.4098  0.0000    0.0000  112.354 32.714  ?       ?       0.000000       32.71390 
1 1 1 14  20  9  o 144.320 17.506  26.531    5.9749  19.599    11.037  29.406    7.1063  115.856 35.828  150.885 20.000  -35.02814      41.03227 
1 1 1 14  21  0  f 204.817 17.721  52.549    8.6764  42.052    11.863  64.624    12.723  177.947 28.580  224.138 23.879  -46.19115      37.24341 
1 1 1 14  21  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  21  2  o 176.159 18.322  39.200    7.6783  37.132    13.460  40.198    9.3486  162.266 35.361  176.514 22.444  -14.24760      41.88212 
1 1 1 14  21  3  o 158.990 14.650  31.502    5.5599  37.317    8.7086  27.501    7.2238  170.182 21.688  146.013 21.104  24.16904       30.26115 
1 1 1 14  21  4  o 159.147 21.622  32.755    8.0928  0.0000    0.0000  32.755    8.0928  ?       ?       159.147 21.622  0.000000       21.62166 
1 1 1 14  21  5  o 219.451 17.852  60.837    9.3764  58.476    15.784  62.124    11.656  204.769 33.053  219.081 22.351  -14.31279      39.90012 
1 1 1 14  21  6  o 50.363  18.604  2.6205    2.9909  3.5055    8.4170  2.4926    3.1997  71.867  29.740  50.661  19.136  21.20691       35.36432 
1 1 1 14  21  7  o 127.054 33.970  23.388    10.621  23.388    10.621  0.0000    0.0000  127.054 33.970  ?       ?       0.000000       33.96959 
1 1 1 14  22  0  o 88.198  33.030  9.0541    9.4890  9.0541    9.4890  0.0000    0.0000  88.198  33.030  ?       ?       0.000000       33.03011 
1 1 1 14  22  1  o 96.296  20.042  12.109    4.5076  -5.1665   9.9226  16.602    5.0598  62.510  28.728  113.489 19.148  -50.97874      34.52498 
1 1 1 14  22  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  22  3  o 245.872 27.615  80.933    16.109  0.0000    0.0000  80.933    16.109  ?       ?       245.872 27.615  0.000000       27.61484 
1 1 1 14  22  4  o 62.484  20.236  4.8944    3.4849  10.377    9.0709  3.9452    3.7746  90.013  32.532  58.869  21.021  31.14376       38.73273 
1 1 1 14  22  5  o 144.494 17.431  26.592    5.9581  21.362    10.598  29.009    7.2045  121.125 34.550  149.583 20.488  -28.45805      40.16796 
1 1 1 14  23  0  o 57.958  20.671  3.8017    3.6489  8.3211    9.6578  3.0491    3.9410  85.955  33.056  55.890  21.208  30.06554       39.27425 
1 1 1 14  23  1  o 159.307 17.353  32.212    6.5662  38.360    10.117  27.738    8.6309  169.555 25.505  143.555 25.854  25.99971       36.31693 
1 1 1 14  23  2  o 91.150  24.778  11.254    5.5946  0.0000    0.0000  11.254    5.5946  ?       ?       91.150  24.778  0.000000       24.77834 
1 1 1 14  23  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 14  24  0  o 263.181 17.408  87.531    10.999  84.953    15.673  90.034    15.439  252.419 26.094  261.090 24.791  -8.670685      35.99283 
1 1 1 15  -25 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -25 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -24 20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -23 0  o 233.277 25.318  70.120    14.030  70.120    14.030  0.0000    0.0000  233.277 25.318  ?       ?       0.000000       25.31798 
1 1 1 15  -23 1  f 114.235 25.557  17.241    6.8719  20.491    10.747  14.992    8.9380  121.981 34.792  105.748 32.156  16.23264       47.37643 
1 1 1 15  -23 2  o 46.380  21.597  -4.9319   5.8860  -0.7354   8.5720  -8.6756   8.0964  65.393  28.597  51.538  24.410  13.85454       37.59879 
1 1 1 15  -23 3  o 124.966 30.686  21.041    9.1892  0.0000    0.0000  21.041    9.1892  ?       ?       124.966 30.686  0.000000       30.68649 
1 1 1 15  -23 4  o 224.702 15.034  62.305    8.1089  61.114    11.122  63.655    11.848  220.208 21.181  224.337 22.165  -4.128113      30.65837 
1 1 1 15  -23 5  o 262.746 17.183  85.585    10.840  77.744    14.624  95.148    16.150  246.838 24.879  273.361 24.738  -26.52321      35.08450 
1 1 1 15  -23 6  o 63.902  27.976  -0.9616   8.2232  -0.9616   8.2232  0.0000    0.0000  63.902  27.976  ?       ?       0.000000       27.97570 
1 1 1 15  -23 7  f 151.678 20.744  29.147    7.3973  22.246    9.5020  39.763    11.786  128.789 30.947  174.113 29.062  -45.32387      42.45333 
1 1 1 15  -23 8  o 81.205  23.699  8.4786    4.9333  2.0198    6.3396  18.394    7.8550  62.986  25.912  117.816 28.026  -54.82981      38.16914 
1 1 1 15  -23 9  o 243.728 20.354  74.395    11.868  0.0000    0.0000  74.395    11.868  ?       ?       243.728 20.354  0.000000       20.35431 
1 1 1 15  -23 10 o 350.271 16.302  151.361   13.748  140.762   20.908  159.436   18.248  332.094 26.292  356.842 21.278  -24.74814      33.82348 
1 1 1 15  -23 11 o 289.508 16.317  103.512   11.359  119.897   17.964  92.598    14.662  307.494 24.398  270.953 22.620  36.54114       33.27072 
1 1 1 15  -23 12 o 374.613 26.907  179.481   24.172  179.481   24.172  0.0000    0.0000  374.613 26.907  ?       ?       0.000000       26.90660 
1 1 1 15  -23 13 o 90.201  26.176  10.590    6.0336  1.1436    9.9509  16.082    7.5874  73.846  31.541  110.023 28.379  -36.17686      42.42889 
1 1 1 15  -23 14 o 226.545 19.383  64.193    10.500  67.112    14.239  60.714    15.544  228.437 26.298  214.723 30.871  13.71346       40.55394 
1 1 1 15  -23 15 o 82.994  32.109  6.6165    9.1515  0.0000    0.0000  6.6165    9.1515  ?       ?       82.994  32.109  0.000000       32.10851 
1 1 1 15  -23 16 f 255.097 16.712  80.670    10.236  85.943    12.611  70.488    17.524  261.829 20.104  230.275 32.417  31.55403       38.14449 
1 1 1 15  -23 17 o 109.442 26.661  15.892    6.9783  8.7831    9.5815  23.923    10.184  89.078  33.225  132.682 32.136  -43.60390      46.22331 
1 1 1 15  -23 18 o 258.003 17.984  83.006    11.132  82.612    14.908  83.502    16.736  253.906 24.629  253.305 27.824  0.6016846      37.15876 
1 1 1 15  -23 19 o 84.790  31.841  7.8340    8.8305  7.8340    8.8305  0.0000    0.0000  84.790  31.841  ?       ?       0.000000       31.84052 
1 1 1 15  -23 20 o 182.392 19.453  42.031    8.4337  54.482    11.439  27.203    12.483  205.975 23.419  138.835 36.694  67.14026       43.53098 
1 1 1 15  -23 21 o 346.018 33.494  161.514   27.630  0.0000    0.0000  161.514   27.630  ?       ?       346.018 33.494  0.000000       33.49394 
1 1 1 15  -23 22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -22 0  o 249.288 16.704  77.038    9.9953  70.950    14.130  83.136    14.141  235.257 25.275  256.010 23.128  -20.75320      34.25937 
1 1 1 15  -22 1  o 218.396 17.730  59.351    9.2679  62.151    12.055  55.305    14.492  221.375 22.886  205.151 30.160  16.22383       37.85998 
1 1 1 15  -22 2  o 78.028  29.792  5.9377    7.8071  0.0000    0.0000  5.9377    7.8071  ?       ?       78.028  29.792  0.000000       29.79230 
1 1 1 15  -22 3  o 62.966  25.185  2.7822    5.7973  -0.9034   7.9647  6.9346    8.4543  63.063  27.572  82.358  31.105  -19.29468      41.56638 
1 1 1 15  -22 4  o 214.363 18.862  57.302    9.6623  51.088    12.188  67.814    15.853  199.505 25.916  228.439 29.427  -28.93381      39.21239 
1 1 1 15  -22 5  o 351.599 32.818  161.673   27.535  161.673   27.535  0.0000    0.0000  351.599 32.818  ?       ?       0.000000       32.81753 
1 1 1 15  -22 6  o 218.843 20.848  60.038    10.882  44.767    14.807  77.972    16.046  182.634 34.853  246.528 27.423  -63.89407      44.34869 
1 1 1 15  -22 7  o 311.445 21.487  121.287   16.057  96.217    21.989  149.931   23.504  269.927 34.532  341.930 28.738  -72.00327      44.92607 
1 1 1 15  -22 8  f 262.962 23.726  87.253    14.901  0.0000    0.0000  87.253    14.901  ?       ?       262.962 23.726  0.000000       23.72574 
1 1 1 15  -22 9  f 291.902 17.949  105.446   12.588  107.063   19.777  104.345   16.322  288.725 28.754  287.771 23.703  0.9544678      37.26385 
1 1 1 15  -22 10 o 163.226 19.569  33.417    7.5579  28.841    11.510  36.886    10.021  146.641 33.278  169.615 25.239  -22.97415      41.76614 
1 1 1 15  -22 11 o 233.616 29.481  70.633    16.258  78.713    22.802  62.278    23.186  239.913 40.829  208.820 47.116  31.09317       62.34523 
1 1 1 15  -22 12 o 336.560 17.711  140.036   14.340  136.660   17.659  146.571   24.572  330.216 22.282  336.718 30.559  -6.501556      37.81982 
1 1 1 15  -22 13 f 176.347 16.640  38.584    7.0005  46.768    9.8636  30.277    9.9373  192.639 21.579  152.174 28.083  40.46516       35.41635 
1 1 1 15  -22 14 f 110.215 28.913  16.099    7.7878  26.152    17.322  13.553    8.7187  137.299 45.158  102.007 31.892  35.29298       55.28382 
1 1 1 15  -22 15 o 202.374 17.267  50.869    8.3559  58.997    15.616  47.608    9.8911  211.639 31.522  194.257 21.447  17.38232       38.12661 
1 1 1 15  -22 16 o 160.681 19.414  32.482    7.3786  31.616    12.762  32.917    9.0434  152.060 35.424  160.063 24.153  -8.003632      42.87489 
1 1 1 15  -22 17 o 240.971 19.321  72.573    11.146  77.140    16.624  68.843    15.023  243.589 28.826  230.696 27.516  12.89240       39.85077 
1 1 1 15  -22 18 o 66.264  29.517  -2.3838   9.5422  -2.3838   9.5422  0.0000    0.0000  66.264  29.517  ?       ?       0.000000       29.51750 
1 1 1 15  -22 19 o 176.958 20.452  39.595    8.5768  39.095    10.873  40.420    13.955  173.079 26.893  171.990 34.804  1.089035       43.98380 
1 1 1 15  -22 20 o 320.489 19.998  128.825   15.396  136.795   24.776  123.811   19.651  320.826 32.432  309.817 26.527  11.00912       41.89883 
1 1 1 15  -22 21 o 120.992 36.532  20.398    11.564  0.0000    0.0000  20.398    11.564  ?       ?       120.992 36.532  0.000000       36.53233 
1 1 1 15  -22 22 o 360.571 19.408  163.225   16.833  156.316   20.565  177.248   29.301  348.829 24.577  362.009 33.921  -13.17969      41.88823 
1 1 1 15  -22 23 o 157.390 20.182  31.585    7.4925  42.009    11.147  22.993    10.120  178.639 26.660  128.840 32.533  49.79904       42.06148 
1 1 1 15  -21 0  o 144.432 22.502  26.669    7.5908  26.053    10.955  27.238    10.528  138.836 33.143  142.657 31.420  -3.821091      45.66897 
1 1 1 15  -21 1  o 67.820  27.599  2.7874    7.0955  0.0000    0.0000  2.7874    7.0955  ?       ?       67.820  27.599  0.000000       27.59929 
1 1 1 15  -21 2  o 311.904 14.357  119.324   10.782  118.627   15.409  119.992   15.092  308.321 20.823  310.369 20.252  -2.047882      29.04734 
1 1 1 15  -21 3  o 276.578 16.173  94.223    10.752  79.326    15.183  109.209   15.228  249.946 25.520  295.639 21.482  -45.69319      33.35770 
1 1 1 15  -21 4  o 130.010 30.655  22.403    9.4640  22.403    9.4640  0.0000    0.0000  130.010 30.655  ?       ?       0.000000       30.65458 
1 1 1 15  -21 5  f 188.539 18.079  44.147    8.1283  37.075    10.921  52.929    12.170  169.428 27.652  204.072 25.240  -34.64342      37.43941 
1 1 1 15  -21 6  o 158.829 20.226  31.661    7.5800  21.950    9.1094  53.520    13.667  129.054 29.834  203.954 28.537  -74.90067      41.28458 
1 1 1 15  -21 7  o 80.295  31.282  5.6077    8.7333  0.0000    0.0000  5.6077    8.7333  ?       ?       80.295  31.282  0.000000       31.28212 
1 1 1 15  -21 8  o 346.052 17.767  147.594   14.794  143.894   21.053  151.204   20.792  337.738 26.021  346.821 25.000  -9.082336      36.08440 
1 1 1 15  -21 9  o 272.301 16.733  91.295    10.947  62.681    14.961  124.276   16.062  221.037 28.713  316.094 21.169  -95.05739      35.67349 
1 1 1 15  -21 10 o 141.014 19.869  25.003    6.5769  23.792    9.2189  26.259    9.3855  134.712 29.191  141.936 28.382  -7.223083      40.71420 
1 1 1 15  -21 11 o 163.916 26.101  34.464    9.9828  34.464    9.9828  0.0000    0.0000  163.916 26.101  ?       ?       0.000000       26.10059 
1 1 1 15  -21 12 o 149.403 17.204  27.765    6.0924  36.032    10.394  23.439    7.5193  167.445 26.602  135.229 23.906  32.21677       35.76519 
1 1 1 15  -21 13 o 110.525 22.955  15.746    5.9246  17.780    9.0308  14.210    7.8501  115.879 31.473  104.227 29.738  11.65240       43.30016 
1 1 1 15  -21 14 o 290.783 20.482  105.266   14.287  0.0000    0.0000  105.266   14.287  ?       ?       290.783 20.482  0.000000       20.48158 
1 1 1 15  -21 15 o 77.214  29.782  5.4524    7.8560  7.6270    10.079  2.0865    12.540  88.221  33.809  83.699  35.567  4.522270       49.07212 
1 1 1 15  -21 16 f 214.124 20.779  57.468    10.607  64.752    15.317  50.756    14.702  223.682 29.049  196.189 32.153  27.49249       43.33247 
1 1 1 15  -21 17 o 183.011 27.486  43.400    11.769  43.400    11.769  0.0000    0.0000  183.011 27.486  ?       ?       0.000000       27.48581 
1 1 1 15  -21 18 o 157.624 20.103  31.357    7.4762  32.448    9.4099  29.490    12.312  158.404 25.469  146.914 35.177  11.48938       43.42942 
1 1 1 15  -21 19 o 63.048  25.173  2.8698    5.7812  1.5876    7.9876  4.2803    8.3780  68.006  28.616  75.335  30.228  -7.329277      41.62461 
1 1 1 15  -21 20 o 127.925 35.021  22.510    11.130  0.0000    0.0000  22.510    11.130  ?       ?       127.925 35.021  0.000000       35.02072 
1 1 1 15  -21 21 o 296.753 18.279  109.777   13.032  102.515   18.310  117.234   18.554  281.346 27.299  302.161 25.677  -20.81482      37.47725 
1 1 1 15  -21 22 f 171.640 22.460  37.754    9.0840  43.145    12.360  31.422    13.396  180.185 29.428  149.318 37.277  30.86679       47.49331 
1 1 1 15  -21 23 o 293.745 49.748  131.024   34.022  131.024   34.022  0.0000    0.0000  293.745 49.748  ?       ?       0.000000       49.74825 
1 1 1 15  -21 24 o 220.869 19.727  61.692    10.409  57.186    12.819  70.413    17.832  209.208 25.935  227.019 33.545  -17.81149      42.40137 
1 1 1 15  -21 25 o 100.917 29.735  13.794    7.7343  8.3028    11.428  18.434    10.506  90.375  35.613  114.898 34.848  -24.52341      49.82612 
1 1 1 15  -20 0  o 193.365 21.064  46.927    9.6745  0.0000    0.0000  46.927    9.6745  ?       ?       193.365 21.064  0.000000       21.06400 
1 1 1 15  -20 1  o 95.430  23.417  11.799    5.3540  13.593    7.6082  10.038    7.5358  102.082 29.324  90.161  29.791  11.92095       41.80237 
1 1 1 15  -20 2  o 96.698  26.611  12.133    6.4071  14.731    8.7957  9.1946    9.3519  106.372 31.802  90.926  33.008  15.44600       45.83579 
1 1 1 15  -20 3  o 161.272 42.649  35.852    16.857  35.852    16.857  0.0000    0.0000  161.272 42.649  ?       ?       0.000000       42.64880 
1 1 1 15  -20 4  f 147.937 26.093  28.121    8.9787  27.252    10.949  29.905    15.690  143.604 32.359  148.013 41.979  -4.409607      53.00326 
1 1 1 15  -20 5  o 409.048 21.396  207.451   21.056  172.082   33.372  230.842   27.140  361.669 38.828  428.677 26.351  -67.00821      46.92509 
1 1 1 15  -20 6  o 320.372 24.167  128.348   18.554  0.0000    0.0000  128.348   18.554  ?       ?       320.372 24.167  0.000000       24.16729 
1 1 1 15  -20 7  o 298.252 20.354  110.159   14.568  95.822    28.335  115.310   16.985  264.965 45.960  303.997 23.321  -39.03180      51.53805 
1 1 1 15  -20 8  o 161.762 19.218  32.610    7.3587  23.988    11.549  38.503    9.5477  134.289 35.201  174.797 23.197  -40.50748      42.15722 
1 1 1 15  -20 9  o 135.370 23.346  23.331    7.3543  23.190    10.528  23.466    10.278  132.430 33.038  133.373 32.273  -0.9426270     46.18474 
1 1 1 15  -20 10 o 118.383 33.077  18.425    9.8168  18.425    9.8168  0.0000    0.0000  118.383 33.077  ?       ?       0.000000       33.07704 
1 1 1 15  -20 11 o 76.568  25.318  7.0341    5.4423  1.0715    8.4880  11.197    7.0920  69.528  29.391  93.882  28.663  -24.35442      41.05344 
1 1 1 15  -20 12 o 85.602  26.465  9.2030    6.0225  15.157    8.7254  3.7851    8.3230  107.957 31.521  74.890  30.101  33.06693       43.58481 
1 1 1 15  -20 13 o 116.084 33.568  17.718    9.9385  0.0000    0.0000  17.718    9.9385  ?       ?       116.084 33.568  0.000000       33.56780 
1 1 1 15  -20 14 o 125.003 26.247  20.266    7.6683  31.131    11.470  11.487    10.311  153.704 31.955  98.741  34.794  54.96373       47.24125 
1 1 1 15  -20 15 o 80.271  27.485  7.5857    6.4114  11.508    9.2806  4.0049    8.8677  97.151  33.072  76.920  31.016  20.23057       45.34051 
1 1 1 15  -20 16 f 298.798 21.526  111.359   15.424  111.359   15.424  0.0000    0.0000  298.798 21.526  ?       ?       0.000000       21.52589 
1 1 1 15  -20 17 o 122.526 21.391  19.151    6.0975  20.652    8.9194  17.833    8.3546  124.879 29.968  116.109 29.691  8.769951       42.18559 
1 1 1 15  -20 18 o 65.628  26.081  3.1825    6.1772  6.4145    9.3239  0.6542    8.2467  83.418  32.372  67.323  28.733  16.09451       43.28444 
1 1 1 15  -20 19 o 98.233  33.439  12.055    9.4875  0.0000    0.0000  12.055    9.4875  ?       ?       98.233  33.439  0.000000       33.43856 
1 1 1 15  -20 20 o 192.754 18.655  46.459    8.5729  44.066    10.783  50.570    14.133  185.301 24.720  195.638 30.952  -10.33681      39.61186 
1 1 1 15  -20 21 o 77.335  27.009  7.0414    6.2038  5.5551    9.4108  8.1837    8.2502  81.031  32.195  84.963  30.979  -3.932114      44.67925 
1 1 1 15  -20 22 o 175.242 22.006  39.153    9.1055  31.470    11.543  51.809    14.815  152.271 32.396  196.500 32.354  -44.22858      45.78517 
1 1 1 15  -20 23 o 250.703 23.415  80.302    14.008  99.737    19.226  58.310    20.452  275.459 29.362  200.205 43.555  75.25401       52.52740 
1 1 1 15  -20 24 o 234.797 20.037  69.680    11.249  73.423    14.454  63.929    17.917  237.804 25.577  214.828 35.805  22.97615       44.00177 
1 1 1 15  -20 25 o 86.897  32.787  8.4606    9.3881  0.0000    0.0000  8.4606    9.3881  ?       ?       86.897  32.787  0.000000       32.78739 
1 1 1 15  -20 26 o 66.699  27.941  2.0377    7.5623  8.2284    10.277  -5.2738   11.168  87.877  34.018  66.863  30.636  21.01385       45.77952 
1 1 1 15  -19 0  o 195.890 17.614  47.485    8.2411  40.280    10.713  57.931    12.899  177.785 25.704  213.867 25.483  -36.08235      36.19442 
1 1 1 15  -19 1  f 172.387 20.808  37.192    8.4849  48.672    12.117  26.146    11.885  195.661 26.318  139.987 35.207  55.67342       43.95636 
1 1 1 15  -19 2  o 522.643 33.466  349.834   42.005  334.246   51.497  380.823   72.608  501.702 42.929  515.300 59.453  -13.59772      73.33133 
1 1 1 15  -19 3  o 55.528  24.550  -1.7599   6.4788  0.9458    8.3961  -5.7423   10.186  69.026  29.207  64.641  29.481  4.384811       41.49940 
1 1 1 15  -19 4  o 669.180 23.796  555.888   38.383  453.427   53.918  661.162   54.653  591.804 37.938  722.578 31.404  -130.7741      49.24928 
1 1 1 15  -19 5  o 166.945 15.183  34.278    6.0524  27.826    7.5607  45.790    10.099  148.740 21.694  191.348 22.277  -42.60860      31.09443 
1 1 1 15  -19 6  o 378.367 22.812  177.561   20.741  0.0000    0.0000  177.561   20.741  ?       ?       378.367 22.812  0.000000       22.81155 
1 1 1 15  -19 7  o 262.734 14.905  84.436    9.4158  86.551    12.483  81.643    14.342  264.744 19.671  255.866 23.478  8.878632       30.62976 
1 1 1 15  -19 8  o 230.540 15.260  65.112    8.4456  72.678    11.284  55.476    12.735  242.556 19.432  209.831 25.672  32.72542       32.19747 
1 1 1 15  -19 9  o 134.554 25.549  23.189    7.9960  23.189    7.9960  0.0000    0.0000  134.554 25.549  ?       ?       0.000000       25.54883 
1 1 1 15  -19 10 o 122.801 20.011  18.989    5.7285  31.132    8.4880  8.8319    7.7632  157.138 23.060  87.337  30.230  69.80143       38.02096 
1 1 1 15  -19 11 o 423.223 19.522  220.516   19.893  229.885   28.122  211.132   28.144  428.180 27.348  409.535 28.646  18.64413       39.60424 
1 1 1 15  -19 12 o 136.353 27.621  24.023    8.7804  0.0000    0.0000  24.023    8.7804  ?       ?       136.353 27.621  0.000000       27.62062 
1 1 1 15  -19 13 o 283.507 15.887  98.522    10.831  99.885    15.412  97.192    15.224  283.245 22.729  279.362 22.769  3.883057       32.17197 
1 1 1 15  -19 14 o 102.264 23.827  13.485    5.7731  9.6758    8.3546  16.967    7.9867  90.768  31.363  114.001 28.965  -23.23354      42.69204 
1 1 1 15  -19 15 o 319.285 24.507  127.643   18.746  127.643   18.746  0.0000    0.0000  319.285 24.507  ?       ?       0.000000       24.50706 
1 1 1 15  -19 16 o 235.189 17.757  68.304    10.008  61.974    13.336  76.464    15.142  221.357 25.416  245.942 25.890  -24.58522      36.28000 
1 1 1 15  -19 17 o 412.322 21.709  211.425   21.534  224.532   34.811  203.300   27.408  415.429 35.035  400.051 28.566  15.37823       45.20426 
1 1 1 15  -19 18 f 76.373  31.015  3.7185    8.9387  0.0000    0.0000  3.7185    8.9387  ?       ?       76.373  31.015  0.000000       31.01525 
1 1 1 15  -19 19 o 110.864 24.320  15.971    6.3298  15.639    7.8239  16.601    10.769  108.864 29.178  112.421 35.486  -3.556969      45.94117 
1 1 1 15  -19 20 o 214.085 20.907  57.538    10.668  60.191    20.499  56.553    12.493  207.677 42.323  210.490 25.077  -2.813660      49.19466 
1 1 1 15  -19 21 o 403.388 21.603  204.019   20.962  170.973   32.190  228.350   27.621  355.601 38.088  422.274 27.239  -66.67255      46.82573 
1 1 1 15  -19 22 o 225.163 31.456  67.162    16.634  67.162    16.634  0.0000    0.0000  225.163 31.456  ?       ?       0.000000       31.45633 
1 1 1 15  -19 23 f 330.631 18.299  136.238   14.550  133.699   17.692  141.541   25.573  324.804 22.705  325.966 32.948  -1.162506      40.01363 
1 1 1 15  -19 24 o 149.946 25.619  29.469    8.9412  27.403    15.968  30.412    10.792  137.285 43.194  149.920 30.845  -12.63538      53.07709 
1 1 1 15  -19 25 o 169.901 29.544  38.777    11.679  13.170    18.759  54.982    14.923  110.627 44.929  201.518 31.721  -90.89092      54.99875 
1 1 1 15  -19 26 o 62.083  26.942  -0.0200   7.4852  -9.4880   10.266  10.727    10.937  58.702  27.708  94.787  35.469  -36.08530      45.00878 
1 1 1 15  -18 0  f 200.743 17.390  49.715    8.3451  36.670    12.904  59.093    10.941  167.309 33.119  217.958 21.054  -50.64903      39.24462 
1 1 1 15  -18 1  o 69.633  24.298  5.4248    5.0202  3.0601    7.1399  7.7369    7.0601  69.306  27.871  82.475  28.812  -13.16949      40.08656 
1 1 1 15  -18 2  o 349.453 21.257  150.932   17.849  150.932   17.849  0.0000    0.0000  349.453 21.257  ?       ?       0.000000       21.25688 
1 1 1 15  -18 3  o 112.027 20.461  15.884    5.3301  23.340    7.5557  8.4970    7.5203  135.490 23.976  85.917  29.753  49.57305       38.21082 
1 1 1 15  -18 4  o 273.974 17.502  92.153    11.516  64.534    13.658  160.068   21.418  226.823 25.377  358.635 24.892  -131.8116      35.54668 
1 1 1 15  -18 5  o 225.399 28.693  64.341    15.260  0.0000    0.0000  64.341    15.260  ?       ?       225.399 28.693  0.000000       28.69275 
1 1 1 15  -18 6  o 238.313 18.032  69.856    10.297  64.144    13.136  78.960    16.585  226.538 24.403  250.367 27.912  -23.82948      37.07552 
1 1 1 15  -18 7  o 194.335 18.476  46.622    8.5645  46.571    10.723  46.712    14.234  192.927 23.506  190.462 32.096  2.464401       39.78246 
1 1 1 15  -18 8  o 58.336  26.266  -3.5472   7.7776  -3.5472   7.7776  0.0000    0.0000  58.336  26.266  ?       ?       0.000000       26.26562 
1 1 1 15  -18 9  o 135.608 19.732  22.999    6.2707  36.008    9.4120  12.616    8.4087  169.256 23.681  100.283 31.315  68.97278       39.26041 
1 1 1 15  -18 10 o 253.868 15.492  78.857    9.4499  78.883    13.349  78.831    13.380  252.161 22.152  252.058 22.214  0.1032410      31.37140 
1 1 1 15  -18 11 o 222.764 21.526  61.609    11.433  0.0000    0.0000  61.609    11.433  ?       ?       222.764 21.526  0.000000       21.52614 
1 1 1 15  -18 12 o 237.563 19.071  69.623    10.846  59.443    15.150  80.326    15.535  215.977 29.853  253.142 25.779  -37.16550      39.44300 
1 1 1 15  -18 13 o 221.097 19.376  60.433    10.238  71.001    14.416  49.680    14.542  237.851 25.503  196.329 31.765  41.52130       40.73544 
1 1 1 15  -18 14 o 272.333 19.702  91.582    12.866  83.274    14.660  119.433   26.842  258.291 23.776  303.012 37.492  -44.72043      44.39497 
1 1 1 15  -18 15 o 311.324 20.637  119.885   15.424  119.885   15.424  0.0000    0.0000  311.324 20.637  ?       ?       0.000000       20.63745 
1 1 1 15  -18 16 o 362.396 17.468  161.331   15.238  162.156   21.728  160.533   21.377  360.007 25.158  358.340 24.864  1.667847       35.37120 
1 1 1 15  -18 17 o 299.202 18.161  110.349   13.057  108.266   16.726  113.597   20.890  294.211 23.750  298.736 29.343  -4.524628      37.74989 
1 1 1 15  -18 18 f 408.373 26.106  209.864   25.604  0.0000    0.0000  209.864   25.604  ?       ?       408.373 26.106  0.000000       26.10631 
1 1 1 15  -18 19 f 547.925 25.458  377.442   33.584  311.145   75.704  393.686   37.473  438.665 74.121  557.362 27.938  -118.6967      79.21178 
1 1 1 15  -18 20 o 120.669 28.185  19.171    8.0616  16.121    10.723  23.137    12.226  111.121 35.450  130.617 37.061  -19.49635      51.28574 
1 1 1 15  -18 21 o 190.912 20.952  45.860    9.4985  45.860    9.4985  0.0000    0.0000  190.912 20.952  ?       ?       0.000000       20.95228 
1 1 1 15  -18 22 o 170.194 20.676  36.598    8.3214  41.294    12.603  32.968    11.080  176.587 30.674  157.578 30.225  19.00835       43.06295 
1 1 1 15  -18 23 o 54.914  25.007  -3.8060   7.2934  -6.0917   9.9751  -1.1805   10.691  62.374  28.716  71.998  31.697  -9.624134      42.77049 
1 1 1 15  -18 24 o 158.479 36.869  35.132    13.840  0.0000    0.0000  35.132    13.840  ?       ?       158.479 36.869  0.000000       36.86932 
1 1 1 15  -18 25 o 122.951 27.095  20.201    7.8256  17.101    10.604  23.908    11.597  111.732 35.205  130.497 35.756  -18.76569      50.17890 
1 1 1 15  -18 26 o 143.006 26.276  27.165    8.7378  18.423    11.406  39.583    13.594  114.742 36.556  168.360 34.603  -53.61746      50.33639 
1 1 1 15  -18 27 o 101.881 34.122  14.001    9.8789  14.001    9.8789  0.0000    0.0000  101.881 34.122  ?       ?       0.000000       34.12216 
1 1 1 15  -17 0  o 159.229 18.230  31.432    6.8816  40.246    9.9134  23.235    9.5604  179.043 23.501  133.609 30.334  45.43401       38.37263 
1 1 1 15  -17 1  o 300.285 23.910  112.085   17.191  112.085   17.191  0.0000    0.0000  300.285 23.910  ?       ?       0.000000       23.91003 
1 1 1 15  -17 2  o 161.898 18.356  32.456    7.0482  28.678    9.3580  37.410    10.714  149.913 26.842  171.768 26.704  -21.85480      37.86306 
1 1 1 15  -17 3  o 207.502 17.521  52.944    8.6952  40.660    10.701  76.810    14.916  179.700 25.372  248.059 25.259  -68.35901      35.80191 
1 1 1 15  -17 4  o 287.191 28.398  103.431   19.432  0.0000    0.0000  103.431   19.432  ?       ?       287.191 28.398  0.000000       28.39788 
1 1 1 15  -17 5  o 135.538 23.075  23.193    7.2802  23.201    10.597  23.187    10.019  133.473 33.059  133.654 31.558  -0.1803284     45.70393 
1 1 1 15  -17 6  o 356.916 19.803  156.372   16.997  154.615   26.661  157.576   22.061  350.339 31.870  356.237 25.827  -5.898132      41.02052 
1 1 1 15  -17 7  o 63.668  27.883  -1.5608   8.1748  -1.5608   8.1748  0.0000    0.0000  63.668  27.883  ?       ?       0.000000       27.88271 
1 1 1 15  -17 8  o 258.820 16.764  81.994    10.419  105.057   15.362  62.350    14.178  291.756 21.971  222.966 26.880  68.78998       34.71735 
1 1 1 15  -17 9  o 240.422 14.834  70.582    8.5683  77.903    11.294  60.654    13.151  251.808 18.712  220.357 25.172  31.45107       31.36517 
1 1 1 15  -17 10 o 132.445 27.937  22.542    8.6514  0.0000    0.0000  22.542    8.6514  ?       ?       132.445 27.937  0.000000       27.93686 
1 1 1 15  -17 11 o 390.369 16.968  186.263   15.953  194.975   24.477  179.830   21.034  396.266 25.725  381.600 22.937  14.66632       34.46573 
1 1 1 15  -17 12 o 442.601 19.464  240.367   20.747  229.855   29.317  250.913   29.364  428.853 28.477  448.789 27.230  -19.93594      39.40073 
1 1 1 15  -17 13 o 210.198 17.093  54.304    8.5992  52.554    13.402  55.529    11.211  203.753 27.984  211.268 22.317  -7.515472      35.79351 
1 1 1 15  -17 14 o 557.312 34.417  394.943   46.081  394.943   46.081  0.0000    0.0000  557.312 34.417  ?       ?       0.000000       34.41687 
1 1 1 15  -17 15 o 291.103 16.277  103.807   11.394  118.850   20.356  96.943    13.750  307.461 27.721  280.089 20.475  27.37216       34.46254 
1 1 1 15  -17 16 o 506.106 27.745  321.157   33.771  337.974   47.802  304.400   47.716  510.042 39.119  481.882 41.417  28.16034       56.97055 
1 1 1 15  -17 17 o 170.934 29.359  37.665    11.680  0.0000    0.0000  37.665    11.680  ?       ?       170.934 29.359  0.000000       29.35934 
1 1 1 15  -17 18 o 325.606 16.525  130.129   12.947  138.539   18.165  121.443   18.460  333.591 22.690  311.328 24.764  22.26324       33.58670 
1 1 1 15  -17 19 o 292.525 18.461  105.672   12.971  103.672   16.196  109.249   21.663  287.736 23.520  291.521 31.267  -3.784882      39.12588 
1 1 1 15  -17 20 o 220.359 23.568  61.214    12.344  61.214    12.344  0.0000    0.0000  220.359 23.568  ?       ?       0.000000       23.56812 
1 1 1 15  -17 21 o 182.767 18.063  41.565    7.8662  40.319    12.493  42.383    10.125  175.296 30.635  182.744 23.493  -7.448273      38.60622 
1 1 1 15  -17 22 o 76.183  27.808  6.2883    6.6499  14.432    8.4631  -6.8541   10.751  104.622 31.175  64.571  29.759  40.05079       43.09821 
1 1 1 15  -17 23 o 149.661 32.859  30.308    11.547  0.0000    0.0000  30.308    11.547  ?       ?       149.661 32.859  0.000000       32.85928 
1 1 1 15  -17 24 o 222.005 19.071  61.790    10.123  66.814    15.761  58.263    13.207  225.258 29.705  212.022 26.369  13.23567       39.72004 
1 1 1 15  -17 25 o 127.190 26.145  21.420    7.7599  17.321    10.626  26.103    11.359  112.577 35.210  137.140 34.377  -24.56312      49.20857 
1 1 1 15  -17 26 o 131.866 35.203  24.472    11.417  24.472    11.417  0.0000    0.0000  131.866 35.203  ?       ?       0.000000       35.20315 
1 1 1 15  -17 27 o 77.116  28.179  6.8218    6.8317  3.1261    9.8283  10.277    9.5030  75.897  31.828  91.477  33.264  -15.58005      46.03816 
1 1 1 15  -17 28 o 157.382 25.458  32.759    9.3429  19.850    11.377  59.494    16.373  117.978 36.357  206.962 33.943  -88.98422      49.73934 
1 1 1 15  -16 0  o 222.367 21.782  61.298    11.544  61.298    11.544  0.0000    0.0000  222.367 21.782  ?       ?       0.000000       21.78189 
1 1 1 15  -16 1  o 457.036 17.129  255.117   18.866  259.075   26.729  251.186   26.633  457.910 24.265  450.736 24.568  7.174225       34.53060 
1 1 1 15  -16 2  o 435.858 18.679  232.432   19.610  197.234   25.606  282.353   30.495  398.589 26.764  477.292 26.569  -78.70224      37.71280 
1 1 1 15  -16 3  o 593.991 33.755  442.933   48.207  0.0000    0.0000  442.933   48.207  ?       ?       593.991 33.755  0.000000       33.75500 
1 1 1 15  -16 4  o 173.981 15.399  37.093    6.4015  34.087    9.9916  39.186    8.3375  164.412 26.039  178.036 19.728  -13.62389      32.66838 
1 1 1 15  -16 5  o 318.294 15.942  123.558   12.212  113.698   21.806  128.062   14.740  301.232 30.400  323.382 18.963  -22.14975      35.82977 
1 1 1 15  -16 6  o 253.340 23.175  79.366    14.018  79.366    14.018  0.0000    0.0000  253.340 23.175  ?       ?       0.000000       23.17502 
1 1 1 15  -16 7  o 53.117  23.018  -0.6839   5.4483  -1.3393   7.6242  0.0000    7.7884  61.881  27.017  65.245  27.887  -3.364483      38.82815 
1 1 1 15  -16 8  o 203.340 17.393  50.729    8.4565  51.564    11.086  49.566    13.078  203.831 22.925  198.445 28.080  5.386063       36.25009 
1 1 1 15  -16 9  o 305.245 23.598  115.055   17.255  115.970   29.620  114.585   21.229  299.405 42.143  302.761 29.414  -3.356689      51.39246 
1 1 1 15  -16 10 o 653.796 50.221  559.588   78.663  0.0000    0.0000  559.588   78.663  ?       ?       653.796 50.221  0.000000       50.22123 
1 1 1 15  -16 11 o 391.805 18.127  187.678   17.100  186.057   24.183  189.299   24.183  387.538 25.997  391.003 25.762  -3.464752      36.59941 
1 1 1 15  -16 12 o 281.305 15.550  96.591    10.520  92.840    14.691  100.538   15.070  274.142 22.392  285.449 22.038  -11.30676      31.41798 
1 1 1 15  -16 13 o 545.958 33.607  375.489   44.082  375.489   44.082  0.0000    0.0000  545.958 33.607  ?       ?       0.000000       33.60695 
1 1 1 15  -16 14 o 227.795 15.259  63.464    8.3432  61.262    10.087  68.233    14.846  223.011 18.913  233.188 26.861  -10.17743      32.85119 
1 1 1 15  -16 15 o 219.536 15.734  59.048    8.2837  59.939    12.257  58.299    11.239  219.239 23.524  216.680 21.781  2.559219       32.05869 
1 1 1 15  -16 16 o 230.845 21.536  66.141    11.864  0.0000    0.0000  66.141    11.864  ?       ?       230.845 21.536  0.000000       21.53629 
1 1 1 15  -16 17 o 407.132 18.372  203.586   18.012  194.560   32.126  207.724   21.752  389.669 34.505  409.708 22.072  -20.03961      40.96081 
1 1 1 15  -16 18 f 142.775 19.916  25.535    6.6784  35.688    10.438  18.498    8.6900  167.174 26.764  118.922 30.212  48.25211       40.36202 
1 1 1 15  -16 19 o 289.942 23.253  104.967   16.141  104.967   16.141  0.0000    0.0000  289.942 23.253  ?       ?       0.000000       23.25350 
1 1 1 15  -16 20 o 202.525 18.486  50.867    8.9392  57.132    12.736  44.783    12.550  212.372 25.338  186.389 28.819  25.98360       38.37429 
1 1 1 15  -16 21 o 153.908 18.470  29.589    6.7260  34.004    8.1303  20.013    11.973  164.393 20.961  122.479 37.211  41.91344       42.70915 
1 1 1 15  -16 22 o 103.949 31.761  14.119    8.7059  0.0000    0.0000  14.119    8.7059  ?       ?       103.949 31.761  0.000000       31.76131 
1 1 1 15  -16 23 o 191.041 18.699  45.609    8.5141  51.263    10.680  35.752    14.103  201.227 22.361  161.244 37.012  39.98296       43.24222 
1 1 1 15  -16 24 o 202.248 18.164  51.107    8.7745  51.473    11.961  50.680    12.912  199.871 25.357  197.027 27.926  2.844009       37.72064 
1 1 1 15  -16 25 o 208.303 19.809  54.682    9.8421  54.566    11.319  55.044    19.925  206.551 23.094  194.611 43.503  11.93909       49.25316 
1 1 1 15  -16 26 o 71.203  28.568  3.9321    7.4831  1.2866    8.8843  10.391    13.882  69.903  29.828  99.376  39.223  -29.47333      49.27666 
1 1 1 15  -16 27 o 128.986 24.833  22.024    7.4525  10.478    9.1778  44.372    12.769  91.673  32.774  181.139 30.266  -89.46519      44.61102 
1 1 1 15  -16 28 o 107.216 34.546  15.942    10.165  0.0000    0.0000  15.942    10.165  ?       ?       107.216 34.546  0.000000       34.54609 
1 1 1 15  -15 0  o 135.956 19.853  23.049    6.3243  18.169    8.8416  28.161    9.0497  118.709 30.643  149.091 26.092  -30.38201      40.24643 
1 1 1 15  -15 1  o 110.980 21.397  15.566    5.5251  15.605    6.8443  15.494    9.3613  110.410 26.093  110.556 32.749  -0.1468201     41.87284 
1 1 1 15  -15 2  o 343.220 30.397  147.051   24.927  0.0000    0.0000  147.051   24.927  ?       ?       343.220 30.397  0.000000       30.39723 
1 1 1 15  -15 3  o 403.091 23.253  199.746   22.532  172.769   31.932  226.502   31.800  369.992 36.211  426.369 31.107  -56.37787      47.73775 
1 1 1 15  -15 4  o 508.008 23.713  316.983   29.002  298.601   46.416  328.756   37.146  485.411 39.961  514.732 30.022  -29.32053      49.98207 
1 1 1 15  -15 5  o 317.548 17.423  123.079   13.306  126.462   17.517  118.464   20.459  320.660 22.776  308.917 27.727  11.74301       35.88201 
1 1 1 15  -15 6  o 266.682 19.116  87.120    12.226  87.120    12.226  0.0000    0.0000  266.682 19.116  ?       ?       0.000000       19.11635 
1 1 1 15  -15 7  o 164.101 15.406  32.995    6.0321  40.544    8.1883  24.037    8.9201  181.437 18.973  137.333 27.858  44.10464       33.70524 
1 1 1 15  -15 8  o 180.450 16.681  39.931    7.1848  41.982    10.100  37.830    10.223  183.751 23.290  173.869 25.078  9.881836       34.22451 
1 1 1 15  -15 9  o 136.422 33.326  24.039    10.881  0.0000    0.0000  24.039    10.881  ?       ?       136.422 33.326  0.000000       33.32616 
1 1 1 15  -15 10 o 383.707 20.102  180.215   18.557  173.647   23.622  190.800   29.989  374.800 26.273  390.772 32.069  -15.97250      41.45734 
1 1 1 15  -15 11 o 255.831 15.370  79.827    9.4492  84.318    13.267  75.203    13.462  261.776 21.173  246.729 22.860  15.04678       31.15838 
1 1 1 15  -15 12 o 195.061 27.989  47.894    12.804  47.894    12.804  0.0000    0.0000  195.061 27.989  ?       ?       0.000000       27.98927 
1 1 1 15  -15 13 o 357.032 21.479  156.666   18.428  151.855   26.013  161.513   26.111  348.038 31.293  359.388 30.378  -11.35071      43.61236 
1 1 1 15  -15 14 o 646.279 26.271  516.703   40.905  538.382   57.878  495.067   57.819  652.123 36.913  623.935 38.573  28.18738       53.38923 
1 1 1 15  -15 15 o 78.094  30.201  5.1308    8.0941  0.0000    0.0000  5.1308    8.0941  ?       ?       78.094  30.201  0.000000       30.20105 
1 1 1 15  -15 16 o 218.327 16.555  58.478    8.6608  54.129    10.910  65.888    14.241  208.709 21.982  229.205 26.206  -20.49612      34.20526 
1 1 1 15  -15 17 o 374.004 17.844  171.507   16.065  161.861   22.916  180.829   22.528  359.934 26.559  381.439 24.594  -21.50485      36.19768 
1 1 1 15  -15 18 o 381.283 19.058  178.847   17.487  184.549   19.394  154.045   40.446  386.617 20.855  334.714 51.717  51.90344       55.76338 
1 1 1 15  -15 19 o 279.369 21.337  96.856    14.282  92.527    18.464  103.306   22.536  270.045 28.763  283.071 33.633  -13.02673      44.25453 
1 1 1 15  -15 20 o 267.570 16.115  87.929    10.362  96.258    14.682  79.663    14.626  277.977 22.058  251.857 24.358  26.11990       32.86165 
1 1 1 15  -15 21 o 256.356 25.627  83.097    15.648  0.0000    0.0000  83.097    15.648  ?       ?       256.356 25.627  0.000000       25.62660 
1 1 1 15  -15 22 o 87.450  27.431  9.6685    6.4448  8.1484    8.3352  11.928    10.163  85.768  31.159  99.232  34.574  -13.46435      46.54290 
1 1 1 15  -15 23 o 197.168 20.689  48.836    9.7016  39.556    12.761  61.544    14.933  172.697 31.779  217.726 29.141  -45.02876      43.11713 
1 1 1 15  -15 24 o 248.890 17.934  77.055    10.704  55.513    15.998  94.514    14.402  203.421 33.759  273.822 21.970  -70.40123      40.27827 
1 1 1 15  -15 25 o 81.776  30.146  7.4243    7.8457  7.4243    7.8457  0.0000    0.0000  81.776  30.146  ?       ?       0.000000       30.14565 
1 1 1 15  -15 26 o 339.380 19.231  144.383   15.692  79.756    23.681  194.974   20.952  234.642 43.403  392.156 22.222  -157.5144      48.76036 
1 1 1 15  -15 27 o 130.062 29.190  22.976    8.9402  25.112    13.366  21.248    12.026  131.801 39.155  122.351 37.320  9.450195       54.09143 
1 1 1 15  -15 28 o 145.468 26.753  28.318    9.0493  16.261    9.7977  98.321    23.608  108.137 33.807  262.540 38.380  -154.4031      51.14687 
1 1 1 15  -15 29 o 215.805 19.554  59.201    10.077  41.319    18.719  66.498    11.958  162.286 45.795  227.287 22.070  -65.00145      50.83519 
1 1 1 15  -14 0  o 527.502 18.985  339.665   24.138  272.434   33.872  409.036   34.407  468.333 30.117  576.732 24.769  -108.3986      38.99364 
1 1 1 15  -14 1  o 359.143 24.296  158.813   20.942  0.0000    0.0000  158.813   20.942  ?       ?       359.143 24.296  0.000000       24.29598 
1 1 1 15  -14 2  o 281.932 15.917  96.867    10.790  88.930    15.452  104.419   15.073  268.421 24.101  291.629 21.561  -23.20767      32.33801 
1 1 1 15  -14 3  o 361.967 17.068  159.634   14.873  164.046   21.284  155.424   20.792  365.239 24.276  355.443 24.377  9.795746       34.40297 
1 1 1 15  -14 4  o 496.050 21.647  300.921   25.861  333.687   46.103  285.877   31.239  516.035 37.257  481.747 26.967  34.28809       45.99229 
1 1 1 15  -14 5  o 391.409 25.920  188.647   24.355  188.647   24.355  0.0000    0.0000  391.409 25.920  ?       ?       0.000000       25.91963 
1 1 1 15  -14 6  o 200.972 15.256  49.299    7.3468  59.763    11.357  41.768    9.6342  220.275 21.634  183.674 22.175  36.60074       30.98000 
1 1 1 15  -14 7  o 284.129 17.537  98.521    11.971  88.457    15.361  114.085   19.103  267.860 24.007  303.880 26.297  -36.01996      35.60760 
1 1 1 15  -14 8  o 362.659 31.050  163.509   26.924  0.0000    0.0000  163.509   26.924  ?       ?       362.659 31.050  0.000000       31.04955 
1 1 1 15  -14 9  o 416.571 20.759  212.182   20.812  221.319   33.291  206.320   26.665  421.447 32.982  408.908 27.165  12.53973       42.72827 
1 1 1 15  -14 10 o 257.394 19.332  81.166    11.925  80.147    16.675  82.232    17.062  253.833 27.658  257.072 27.939  -3.239441      39.31380 
1 1 1 15  -14 11 o 453.576 27.744  254.229   30.236  254.229   30.236  0.0000    0.0000  453.576 27.744  ?       ?       0.000000       27.74433 
1 1 1 15  -14 12 o 552.612 26.152  376.322   34.792  370.808   55.735  379.842   44.534  539.188 43.177  551.561 33.604  -12.37305      54.71228 
1 1 1 15  -14 13 o 489.942 26.533  296.443   31.267  306.628   44.151  286.197   44.285  492.934 37.378  475.269 38.936  17.66519       53.97404 
1 1 1 15  -14 14 o 547.130 32.972  374.566   43.351  0.0000    0.0000  374.566   43.351  ?       ?       547.130 32.972  0.000000       32.97239 
1 1 1 15  -14 15 o 308.154 20.276  116.656   15.001  111.696   21.531  121.335   20.912  298.323 30.315  311.866 28.075  -13.54373      41.31836 
1 1 1 15  -14 16 o 536.580 25.581  356.394   33.043  374.565   53.152  344.947   42.186  539.767 41.097  523.222 33.574  16.54468       53.06786 
1 1 1 15  -14 17 o 280.567 21.164  97.201    14.230  97.786    19.174  96.483    21.232  278.762 28.909  275.403 32.562  3.358917       43.54348 
1 1 1 15  -14 18 o 69.820  28.989  1.8557    8.0344  1.8557    8.0344  0.0000    0.0000  69.820  28.989  ?       ?       0.000000       28.98880 
1 1 1 15  -14 19 o 256.019 17.083  80.550    10.499  75.215    12.841  91.304    18.232  245.963 21.852  268.579 28.554  -22.61516      35.95654 
1 1 1 15  -14 20 o 303.290 18.958  113.488   13.812  93.050    20.443  130.653   18.735  269.058 32.105  323.381 24.171  -54.32364      40.18663 
1 1 1 15  -14 21 o 84.753  29.955  8.1753    7.6469  0.0000    0.0000  8.1753    7.6469  ?       ?       84.753  29.955  0.000000       29.95492 
1 1 1 15  -14 22 o 132.784 23.993  22.642    7.4086  14.283    9.7223  34.216    11.441  105.458 33.767  161.559 30.449  -56.10091      45.46846 
1 1 1 15  -14 23 o 106.906 23.721  14.846    5.9623  1.7941    7.2084  43.118    10.609  65.922  27.422  183.849 24.513  -117.9274      36.78088 
1 1 1 15  -14 24 o 60.410  25.242  1.3136    6.1480  1.3136    6.1480  0.0000    0.0000  60.410  25.242  ?       ?       0.000000       25.24188 
1 1 1 15  -14 25 o 184.066 18.693  42.511    8.1915  26.490    11.938  56.765    11.261  138.281 35.561  211.323 22.413  -73.04175      42.03478 
1 1 1 15  -14 26 o 162.131 21.671  33.637    8.2705  23.576    11.833  43.246    11.564  129.613 36.352  181.438 27.240  -51.82561      45.42546 
1 1 1 15  -14 27 o 137.704 35.690  26.795    11.961  0.0000    0.0000  26.795    11.961  ?       ?       137.704 35.690  0.000000       35.68956 
1 1 1 15  -14 28 o 47.410  21.567  -2.7505   5.4070  -9.0522   6.4756  11.758    9.8257  43.319  20.868  95.596  33.939  -52.27678      39.84174 
1 1 1 15  -14 29 o 48.076  21.019  -0.5540   4.6286  -4.4816   5.2797  12.490    9.6216  43.580  20.346  97.050  33.651  -53.46985      39.32393 
1 1 1 15  -13 0  o 403.412 19.718  198.744   19.146  191.094   45.059  200.430   21.151  383.992 49.775  404.624 21.731  -20.63187      54.31161 
1 1 1 15  -13 1  o 744.292 29.834  683.335   53.500  703.015   92.610  673.477   65.544  738.932 52.250  734.640 37.075  4.292053       64.06691 
1 1 1 15  -13 2  o 113.662 21.959  16.281    5.8075  20.600    8.6616  12.753    7.8278  127.026 28.898  101.029 29.952  25.99634       41.61954 
1 1 1 15  -13 3  o 589.864 30.576  429.392   43.393  435.400   61.470  423.424   61.265  587.415 43.657  578.950 44.165  8.465454       62.10066 
1 1 1 15  -13 4  o 211.550 27.933  55.793    13.918  55.793    13.918  0.0000    0.0000  211.550 27.933  ?       ?       0.000000       27.93307 
1 1 1 15  -13 5  o 110.912 18.860  15.365    4.8695  23.402    7.9357  10.511    6.1669  136.294 25.040  91.645  26.424  44.64914       36.40387 
1 1 1 15  -13 6  o 158.832 14.963  30.859    5.6701  25.244    8.2360  35.918    7.8177  141.700 24.988  170.788 19.298  -29.08870      31.57216 
1 1 1 15  -13 7  o 275.963 22.198  93.439    14.665  0.0000    0.0000  93.439    14.665  ?       ?       275.963 22.198  0.000000       22.19848 
1 1 1 15  -13 8  o 310.829 17.124  117.689   12.800  124.320   16.401  107.356   20.474  318.690 21.441  294.240 29.207  24.44983       36.23195 
1 1 1 15  -13 9  o 501.903 23.831  308.464   28.794  313.247   36.837  300.951   46.167  503.548 30.444  489.785 39.375  13.76273       49.77172 
1 1 1 15  -13 10 o 169.077 27.925  35.986    11.001  35.986    11.001  0.0000    0.0000  169.077 27.925  ?       ?       0.000000       27.92509 
1 1 1 15  -13 11 o 486.209 30.557  292.682   35.687  299.339   43.654  279.272   61.962  488.785 37.275  461.148 56.857  27.63715       67.98672 
1 1 1 15  -13 12 o 100.195 23.166  12.762    5.4917  10.001    8.2265  14.983    7.3759  92.625  31.139  108.343 27.999  -15.71774      41.87564 
1 1 1 15  -13 13 o 253.700 18.676  78.822    11.358  84.075    23.677  77.251    12.945  256.055 39.577  250.539 21.613  5.516159       45.09394 
1 1 1 15  -13 14 o 622.752 31.312  482.203   46.926  0.0000    0.0000  482.203   46.926  ?       ?       622.752 31.312  0.000000       31.31250 
1 1 1 15  -13 15 o 245.332 15.904  73.510    9.3688  74.903    14.899  72.599    12.049  245.450 25.516  242.810 20.753  2.639877       32.88960 
1 1 1 15  -13 16 o 134.847 20.016  22.701    6.3188  17.810    8.6255  28.366    9.2830  117.518 30.230  149.446 26.710  -31.92817      40.33947 
1 1 1 15  -13 17 o 241.093 20.274  71.682    11.691  71.682    11.691  0.0000    0.0000  241.093 20.274  ?       ?       0.000000       20.27390 
1 1 1 15  -13 18 f 241.104 18.838  71.582    10.878  68.973    14.765  74.679    16.088  234.380 26.562  243.536 27.864  -9.155273      38.49604 
1 1 1 15  -13 19 o 411.253 18.829  207.797   18.645  196.531   25.933  219.852   26.827  396.135 27.283  419.424 26.631  -23.28931      38.12529 
1 1 1 15  -13 20 o 305.681 29.446  118.526   21.462  0.0000    0.0000  118.526   21.462  ?       ?       305.681 29.446  0.000000       29.44577 
1 1 1 15  -13 21 o 130.084 20.836  21.384    6.3228  13.520    8.4324  31.484    9.5562  102.590 31.241  156.769 26.171  -54.17923      40.75466 
1 1 1 15  -13 22 o 464.448 18.877  266.288   21.122  171.270   36.847  312.792   25.778  355.207 43.901  501.918 21.322  -146.7102      48.80518 
1 1 1 15  -13 23 o 144.049 21.590  26.329    7.2772  26.329    7.2772  0.0000    0.0000  144.049 21.590  ?       ?       0.000000       21.58965 
1 1 1 15  -13 24 o 119.935 24.679  18.736    6.9074  9.7445    7.6258  59.826    16.302  88.887  29.981  212.441 32.843  -123.5535      44.46969 
1 1 1 15  -13 25 o 166.540 19.173  34.912    7.5682  23.700    10.411  47.474    11.021  131.896 32.827  192.366 24.269  -60.47050      40.82386 
1 1 1 15  -13 26 f 224.908 28.155  66.339    14.954  0.0000    0.0000  66.339    14.954  ?       ?       224.908 28.155  0.000000       28.15475 
1 1 1 15  -13 27 o 108.094 24.837  15.520    6.3454  10.962    7.8335  24.217    10.821  91.892  30.374  131.758 33.843  -39.86592      45.47466 
1 1 1 15  -13 28 o 86.245  24.079  9.8685    5.2044  9.4527    6.0259  11.089    10.325  84.849  26.511  94.551  34.628  -9.702408      43.61112 
1 1 1 15  -13 29 o 67.695  26.318  4.3302    6.1711  4.3302    6.1711  0.0000    0.0000  67.695  26.318  ?       ?       0.000000       26.31778 
1 1 1 15  -12 0  o 236.683 21.428  68.803    12.112  0.0000    0.0000  68.803    12.112  ?       ?       236.683 21.428  0.000000       21.42831 
1 1 1 15  -12 1  o 95.290  24.094  11.513    5.5453  7.5444    8.1628  14.914    7.5566  85.451  30.864  108.341 28.510  -22.88972      42.01627 
1 1 1 15  -12 2  o 383.873 17.304  179.244   15.995  194.827   22.680  163.823   22.562  398.958 23.654  365.236 25.752  33.72235       34.96651 
1 1 1 15  -12 3  o 598.404 29.927  440.419   43.099  440.419   43.099  0.0000    0.0000  598.404 29.927  ?       ?       0.000000       29.92742 
1 1 1 15  -12 4  o 678.256 24.949  562.300   40.784  622.513   57.762  502.438   57.593  710.068 33.792  636.008 37.677  74.05914       50.61098 
1 1 1 15  -12 5  o 713.715 28.881  625.069   49.661  640.740   87.500  617.623   60.316  710.340 51.370  706.532 35.474  3.807739       62.42818 
1 1 1 15  -12 6  o 1218.08 73.232  1968.66   214.361 0.0000    0.0000  1968.66   214.361 ?       ?       1218.08 73.232  0.000000       73.23167 
1 1 1 15  -12 7  o 829.648 30.358  845.891   60.704  844.955   80.091  847.154   93.058  823.589 40.403  820.067 47.202  3.522156       62.13274 
1 1 1 15  -12 8  o 456.325 19.136  253.508   21.035  251.468   29.660  255.572   29.838  452.514 27.276  456.223 27.213  -3.708130      38.53008 
1 1 1 15  -12 9  o 235.723 15.950  67.705    9.0234  66.647    11.576  69.342    14.404  233.106 20.788  236.866 25.595  -3.760742      32.97345 
1 1 1 15  -12 10 o 108.017 25.439  14.831    6.5236  14.831    6.5236  0.0000    0.0000  108.017 25.439  ?       ?       0.000000       25.43852 
1 1 1 15  -12 11 o 435.049 23.937  231.903   25.044  226.103   35.402  237.714   35.434  426.102 34.714  437.303 33.826  -11.20129      48.46908 
1 1 1 15  -12 12 o 204.077 16.431  50.900    8.0271  52.743    10.437  48.231    12.559  206.938 21.190  196.494 27.203  10.44391       34.48248 
1 1 1 15  -12 13 o 235.566 26.374  68.914    14.742  0.0000    0.0000  68.914    14.742  ?       ?       235.566 26.374  0.000000       26.37439 
1 1 1 15  -12 14 o 389.718 19.593  185.629   18.376  201.420   29.584  175.708   23.448  402.486 30.677  377.392 25.892  25.09384       40.14293 
1 1 1 15  -12 15 f 494.548 26.552  301.943   31.585  303.287   44.537  300.583   44.801  490.063 37.938  487.621 38.365  2.441467       53.95530 
1 1 1 15  -12 16 o 565.446 43.361  410.219   58.742  410.219   58.742  0.0000    0.0000  565.446 43.361  ?       ?       0.000000       43.36113 
1 1 1 15  -12 17 o 366.630 21.713  165.392   19.133  139.782   26.605  192.822   27.534  332.508 33.603  393.044 29.226  -60.53629      44.53454 
1 1 1 15  -12 18 o 391.108 19.265  187.652   18.134  157.484   22.862  238.842   29.780  355.495 26.836  437.433 28.352  -81.93729      39.03830 
1 1 1 15  -12 19 o 372.997 32.353  176.475   28.846  0.0000    0.0000  176.475   28.846  ?       ?       372.997 32.353  0.000000       32.35324 
1 1 1 15  -12 20 o 481.387 20.719  285.901   24.023  301.068   48.125  280.867   27.724  478.377 42.099  475.237 24.244  3.140381       48.58049 
1 1 1 15  -12 21 o 197.769 17.717  48.347    8.3695  35.439    10.134  76.043    14.844  166.656 26.038  245.732 25.386  -79.07617      36.36536 
1 1 1 15  -12 22 o 178.616 19.832  39.826    8.4079  39.826    8.4079  0.0000    0.0000  178.616 19.832  ?       ?       0.000000       19.83188 
1 1 1 15  -12 23 o 134.674 20.100  22.909    6.3355  14.047    8.3406  34.998    9.7411  103.738 30.957  165.294 25.206  -61.55640      39.92150 
1 1 1 15  -12 24 o 315.319 19.336  123.664   14.649  115.442   24.557  128.206   18.251  294.892 35.186  318.638 23.900  -23.74515      42.53553 
1 1 1 15  -12 25 o 190.530 22.924  46.254    10.333  0.0000    0.0000  46.254    10.333  ?       ?       190.530 22.924  0.000000       22.92405 
1 1 1 15  -12 26 o 131.282 18.824  21.871    5.7958  10.784    8.2317  32.770    8.1617  92.142  31.149  160.080 21.675  -67.93792      37.94835 
1 1 1 15  -12 27 o 214.043 19.293  57.784    9.8630  47.127    13.283  70.880    14.725  187.311 30.415  232.933 26.665  -45.62192      40.44887 
1 1 1 15  -12 28 f 65.933  26.843  2.9634    6.7153  2.9634    6.7153  0.0000    0.0000  65.933  26.843  ?       ?       0.000000       26.84280 
1 1 1 15  -12 29 o 178.656 16.641  40.137    7.0952  33.027    8.5662  55.673    12.663  159.054 22.973  205.123 26.165  -46.06825      34.81894 
1 1 1 15  -11 0  o 531.033 21.502  343.783   27.510  358.060   33.407  313.710   48.485  540.849 25.658  500.987 40.430  39.86212       47.88446 
1 1 1 15  -11 1  o 584.831 25.605  418.325   36.065  430.092   46.316  400.202   57.479  590.642 32.607  565.615 42.401  25.02765       53.48947 
1 1 1 15  -11 2  o 904.539 53.024  1037.38   115.284 1037.38   115.284 0.0000    0.0000  904.539 53.024  ?       ?       0.000000       53.02355 
1 1 1 15  -11 3  f 458.148 18.284  255.171   20.183  332.488   31.460  201.088   26.312  521.544 25.059  404.834 27.077  116.7099       36.89287 
1 1 1 15  -11 4  o 197.868 14.494  47.675    6.8756  43.842    9.6428  51.638    9.8065  188.666 21.557  205.198 20.051  -16.53276      29.44035 
1 1 1 15  -11 5  o 485.920 37.279  293.052   43.399  0.0000    0.0000  293.052   43.399  ?       ?       485.920 37.279  0.000000       37.27873 
1 1 1 15  -11 6  o 200.372 15.021  48.913    7.2134  41.971    10.273  55.665    10.131  184.159 23.652  213.140 19.919  -28.98085      30.92201 
1 1 1 15  -11 7  o 639.282 25.890  499.602   39.876  498.917   70.474  499.924   48.362  630.076 46.661  637.569 31.517  -7.493286      56.30746 
1 1 1 15  -11 8  f 536.437 20.199  350.254   26.112  350.695   34.409  349.654   40.097  535.130 26.718  532.918 31.303  2.211121       41.15494 
1 1 1 15  -11 9  o 509.422 29.418  319.007   36.026  319.007   36.026  0.0000    0.0000  509.422 29.418  ?       ?       0.000000       29.41782 
1 1 1 15  -11 10 o 315.159 16.845  120.855   12.770  128.107   16.312  109.372   20.525  323.812 20.978  297.406 28.953  26.40570       35.75377 
1 1 1 15  -11 11 o 645.485 25.934  510.248   40.332  494.426   56.915  526.207   57.161  630.458 37.563  650.991 36.517  -20.53320      52.38742 
1 1 1 15  -11 12 o 1123.53 88.030  1772.49   236.872 0.0000    0.0000  1772.49   236.872 ?       ?       1123.53 88.030  0.000000       88.02974 
1 1 1 15  -11 13 o 584.789 24.149  418.844   34.021  420.905   47.994  416.762   48.232  581.996 34.310  578.943 34.667  3.053101       48.77441 
1 1 1 15  -11 14 o 518.999 27.403  331.942   34.214  344.711   48.409  319.199   48.362  523.752 38.555  503.065 40.153  20.68683       55.66605 
1 1 1 15  -11 15 o 343.096 29.609  146.404   24.286  146.404   24.286  0.0000    0.0000  343.096 29.609  ?       ?       0.000000       29.60894 
1 1 1 15  -11 16 o 436.639 24.170  234.740   25.379  214.651   35.607  255.485   36.183  412.514 36.117  451.638 33.421  -39.12350      49.20798 
1 1 1 15  -11 17 o 117.462 19.730  17.304    5.3970  20.373    7.1590  13.264    8.2143  126.700 24.288  102.599 30.747  24.10104       39.18265 
1 1 1 15  -11 18 o 340.453 30.319  145.521   24.660  0.0000    0.0000  145.521   24.660  ?       ?       340.453 30.319  0.000000       30.31862 
1 1 1 15  -11 19 o 333.271 16.590  135.880   13.306  129.620   17.861  143.687   19.947  323.496 23.020  340.134 24.454  -16.63773      33.58421 
1 1 1 15  -11 20 o 75.079  24.047  6.8563    4.9303  3.8101    5.3913  22.419    12.186  65.163  24.787  130.357 37.005  -65.19415      44.53941 
1 1 1 15  -11 21 o 190.560 20.714  45.278    9.3766  40.022    11.193  57.652    17.172  177.029 27.045  209.732 35.156  -32.70259      44.35492 
1 1 1 15  -11 22 o 158.462 21.803  31.649    8.1202  22.162    9.5169  57.046    15.571  129.642 30.855  209.585 31.767  -79.94278      44.28500 
1 1 1 15  -11 23 o 306.700 17.023  115.949   12.555  82.252    19.449  140.023   16.439  250.963 32.891  335.662 20.382  -84.69876      38.69422 
1 1 1 15  -11 24 o 75.984  28.051  6.0844    6.7972  0.0000    0.0000  6.0844    6.7972  ?       ?       75.984  28.051  0.000000       28.05058 
1 1 1 15  -11 25 o 79.608  22.245  8.1911    4.4398  13.571    5.8918  1.1222    6.7538  101.718 24.322  62.332  26.276  39.38627       35.80467 
1 1 1 15  -11 26 o 207.152 15.586  53.224    7.7374  37.373    11.835  65.056    10.225  167.011 30.475  227.828 18.756  -60.81726      35.78453 
1 1 1 15  -11 27 o 208.046 21.561  55.183    10.673  38.256    12.789  94.007    19.369  167.001 32.892  265.426 30.797  -98.42470      45.05954 
1 1 1 15  -11 28 o 133.362 24.970  23.553    7.7441  14.831    8.7245  55.949    16.814  104.051 31.796  199.260 36.289  -95.20968      48.24787 
1 1 1 15  -11 29 o 50.635  21.929  -0.1430   4.9382  -5.5429   5.6747  16.702    10.023  43.942  20.698  108.987 34.211  -65.04503      39.98515 
1 1 1 15  -10 0  o 906.708 32.702  1010.88   71.468  1038.45   94.375  973.821   109.431 913.009 42.936  877.861 51.865  35.14752       67.33095 
1 1 1 15  -10 1  o 664.457 32.326  542.940   51.700  542.940   51.700  0.0000    0.0000  664.457 32.326  ?       ?       0.000000       32.32597 
1 1 1 15  -10 2  o 967.269 42.755  1163.33   99.595  1149.47   128.779 1183.96   157.105 951.378 56.320  954.298 68.650  -2.920044      88.79578 
1 1 1 15  -10 3  o 294.071 16.703  105.166   11.810  129.513   18.919  89.623    15.116  325.216 24.272  270.372 23.388  54.84433       33.70604 
1 1 1 15  -10 4  o 667.480 32.661  547.727   52.472  571.531   106.752 540.144   60.253  662.789 67.663  660.755 37.930  2.033875       77.56903 
1 1 1 15  -10 5  o 1259.86 62.482  2033.32   189.454 0.0000    0.0000  2033.32   189.454 ?       ?       1259.86 62.482  0.000000       62.48242 
1 1 1 15  -10 6  o 878.912 34.977  951.308   74.071  987.821   104.764 914.811   104.740 887.226 49.101  852.347 51.135  34.87860       70.89220 
1 1 1 15  -10 7  o 405.064 17.950  199.434   17.510  200.507   21.127  197.081   31.293  405.521 21.659  399.487 32.733  6.034332       39.24936 
1 1 1 15  -10 8  o 311.842 28.171  119.789   20.980  119.789   20.980  0.0000    0.0000  311.842 28.171  ?       ?       0.000000       28.17068 
1 1 1 15  -10 9  o 476.757 20.118  276.671   23.104  293.553   32.713  259.870   32.634  489.296 27.808  459.805 29.555  29.49054       40.58023 
1 1 1 15  -10 10 o 708.834 28.567  615.883   48.786  633.375   86.076  607.604   59.216  707.460 50.733  701.345 35.084  6.115356       61.68261 
1 1 1 15  -10 11 o 563.786 33.425  392.649   45.292  0.0000    0.0000  392.649   45.292  ?       ?       563.786 33.425  0.000000       33.42540 
1 1 1 15  -10 12 o 692.019 30.779  589.636   51.294  594.884   65.672  581.427   82.144  690.729 39.547  675.994 50.702  14.73541       64.30128 
1 1 1 15  -10 13 o 519.906 21.293  329.890   26.670  315.249   37.582  344.742   37.853  505.145 30.965  528.777 29.772  -23.63147      42.95583 
1 1 1 15  -10 14 o 674.067 29.849  560.591   48.455  559.671   53.881  564.483   110.794 671.729 33.329  643.850 72.538  27.87964       79.82844 
1 1 1 15  -10 15 o 277.159 18.278  93.901    12.162  90.394    13.803  106.078   25.719  271.312 21.242  289.136 37.745  -17.82358      43.31168 
1 1 1 15  -10 16 o 280.391 16.639  95.963    11.213  85.801    13.979  114.296   18.776  263.920 22.143  303.860 25.840  -39.93927      34.02950 
1 1 1 15  -10 17 o 680.144 40.953  588.998   66.934  539.518   115.761 613.849   82.039  607.982 80.870  685.920 49.882  -77.93811      95.01675 
1 1 1 15  -10 18 o 573.778 23.856  405.821   32.974  0.0000    0.0000  405.821   32.974  ?       ?       573.778 23.856  0.000000       23.85574 
1 1 1 15  -10 19 o 227.328 15.823  63.281    8.6301  36.351    12.412  88.488    12.008  167.793 31.803  268.327 18.652  -100.5345      36.86900 
1 1 1 15  -10 20 o 527.361 28.381  348.534   36.001  225.803   50.453  475.840   51.385  406.210 52.687  610.713 34.998  -204.5022      63.25154 
1 1 1 15  -10 21 o 206.335 26.202  53.905    12.758  53.905    12.758  0.0000    0.0000  206.335 26.202  ?       ?       0.000000       26.20163 
1 1 1 15  -10 22 o 355.625 21.640  157.146   18.491  104.964   25.714  213.026   26.610  281.375 38.893  411.129 26.958  -129.7537      47.32197 
1 1 1 15  -10 23 o 288.771 19.450  103.449   13.481  73.980    18.568  136.299   19.604  237.739 33.259  328.949 24.869  -91.20963      41.52903 
1 1 1 15  -10 24 o 85.019  29.508  8.5842    7.3990  0.0000    0.0000  8.5842    7.3990  ?       ?       85.019  29.508  0.000000       29.50801 
1 1 1 15  -10 25 o 91.170  22.214  10.824    4.8437  2.7397    6.1034  24.577    7.9610  63.891  25.743  137.503 24.898  -73.61108      35.81327 
1 1 1 15  -10 26 o 236.862 18.415  70.185    10.448  43.021    14.256  101.699   15.355  177.161 34.573  282.953 22.667  -105.7928      41.34143 
1 1 1 15  -10 27 o 62.437  23.686  3.7928    4.9150  3.7928    4.9150  0.0000    0.0000  62.437  23.686  ?       ?       0.000000       23.68612 
1 1 1 15  -10 28 o 160.792 18.489  32.768    7.0469  14.244    9.3794  56.775    10.678  102.397 33.201  210.715 21.281  -108.3171      39.43596 
1 1 1 15  -10 29 o 248.110 32.523  84.850    19.013  0.0000    0.0000  84.850    19.013  ?       ?       248.110 32.523  0.000000       32.52321 
1 1 1 15  -9  0  o 963.177 40.926  1149.98   94.949  1172.23   105.849 1058.33   214.826 969.592 45.344  864.008 105.151 105.5836       114.5114 
1 1 1 15  -9  1  o 622.272 66.927  502.647   98.967  502.647   98.967  0.0000    0.0000  622.272 66.927  ?       ?       0.000000       66.92702 
1 1 1 15  -9  2  o 513.286 22.820  321.044   28.207  446.022   50.454  264.220   34.021  601.629 34.886  463.765 30.556  137.8638       46.37579 
1 1 1 15  -9  3  o 459.582 19.209  256.750   21.266  248.024   30.081  265.468   30.069  449.965 27.827  465.806 26.852  -15.84036      38.66995 
1 1 1 15  -9  4  o 302.510 26.978  112.469   19.496  0.0000    0.0000  112.469   19.496  ?       ?       302.510 26.978  0.000000       26.97752 
1 1 1 15  -9  5  o 221.974 15.706  59.983    8.3625  75.719    13.524  50.242    10.641  248.511 22.795  202.117 22.170  46.39450       31.79798 
1 1 1 15  -9  6  o 725.878 31.444  646.283   54.973  607.127   87.790  671.540   70.508  693.558 52.828  736.468 39.803  -42.90961      66.14433 
1 1 1 15  -9  7  o 656.801 48.027  540.939   75.629  540.939   75.629  0.0000    0.0000  656.801 48.027  ?       ?       0.000000       48.02699 
1 1 1 15  -9  8  o 516.252 21.194  324.426   26.359  330.599   37.268  318.246   37.287  519.031 29.868  509.037 30.480  9.994385       42.67495 
1 1 1 15  -9  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  15 o 329.223 42.934  138.564   33.312  0.0000    0.0000  138.564   33.312  ?       ?       329.223 42.934  0.000000       42.93365 
1 1 1 15  -9  16 o 885.803 39.324  988.104   83.887  965.683   133.759 1002.64   107.700 844.580 66.126  880.146 50.902  -35.56628      83.44907 
1 1 1 15  -9  17 o 411.508 26.122  209.366   25.817  0.0000    0.0000  209.366   25.817  ?       ?       411.508 26.122  0.000000       26.12156 
1 1 1 15  -9  18 o 477.254 21.056  279.526   24.202  174.368   38.364  349.040   31.191  366.158 44.298  531.972 24.351  -165.8143      50.54970 
1 1 1 15  -9  19 o 300.314 19.505  110.874   14.065  70.515    19.361  155.977   20.467  233.992 35.375  354.858 24.032  -120.8662      42.76654 
1 1 1 15  -9  20 o 330.400 29.651  137.741   23.400  137.741   23.400  0.0000    0.0000  330.400 29.651  ?       ?       0.000000       29.65067 
1 1 1 15  -9  21 o 217.173 18.078  58.230    9.3924  28.271    12.581  95.946    14.116  145.714 35.981  278.110 21.184  -132.3966      41.75413 
1 1 1 15  -9  22 o 154.952 14.778  29.586    5.4614  21.783    6.2593  54.473    11.178  131.401 20.392  208.417 22.576  -77.01646      30.42167 
1 1 1 15  -9  23 o 258.171 40.671  90.088    24.512  0.0000    0.0000  90.088    24.512  ?       ?       258.171 40.671  0.000000       40.67088 
1 1 1 15  -9  24 o 59.881  23.845  2.5403    5.1735  3.6435    5.9973  -0.6683   10.228  66.284  25.894  71.849  31.332  -5.564903      40.64771 
1 1 1 15  -9  25 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  26 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  27 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  28 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -9  29 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -8  0  o 206.920 20.421  52.485    10.068  52.485    10.068  0.0000    0.0000  206.920 20.421  ?       ?       0.000000       20.42083 
1 1 1 15  -8  1  o 362.266 13.844  159.071   12.086  191.768   17.401  128.598   16.798  397.253 18.192  324.644 21.555  72.60873       28.20553 
1 1 1 15  -8  2  o 431.992 16.696  226.466   17.380  227.146   26.764  225.969   22.855  431.062 25.837  430.672 22.055  0.3902283      33.96989 
1 1 1 15  -8  3  o 604.444 43.879  454.796   63.596  0.0000    0.0000  454.796   63.596  ?       ?       604.444 43.879  0.000000       43.87932 
1 1 1 15  -8  4  o 98.900  20.058  12.297    4.6253  9.6513    6.9038  14.452    6.2303  89.660  28.426  106.869 24.650  -17.20973      37.62565 
1 1 1 15  -8  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -8  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -8  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -8  8  o 593.107 24.105  428.898   34.444  423.317   41.717  440.851   61.051  587.781 29.493  595.072 42.781  -7.291443      51.96162 
1 1 1 15  -8  9  o 430.813 33.534  229.109   34.603  0.0000    0.0000  229.109   34.603  ?       ?       430.813 33.534  0.000000       33.53352 
1 1 1 15  -8  10 o 907.742 39.104  1020.10   85.495  988.952   194.126 1027.60   95.228  842.032 97.280  908.369 43.550  -66.33661      106.5836 
1 1 1 15  -8  11 o 436.756 18.632  231.987   19.601  232.572   35.131  231.723   23.618  433.654 33.823  435.763 22.527  -2.108276      40.63799 
1 1 1 15  -8  12 o 51.309  20.680  1.4201    3.9403  1.7532    4.7352  0.6704    7.1047  56.350  22.685  64.168  26.994  -7.817787      35.26044 
1 1 1 15  -8  13 o 253.036 16.091  77.973    9.7788  77.973    9.7788  0.0000    0.0000  253.036 16.091  ?       ?       0.000000       16.09086 
1 1 1 15  -8  14 o 652.421 29.255  523.889   45.962  507.288   58.731  550.123   73.830  637.610 38.330  658.955 46.711  -21.34491      60.42505 
1 1 1 15  -8  15 o 363.500 18.787  161.216   16.431  144.789   20.699  189.204   27.018  342.951 25.175  391.176 28.811  -48.22498      38.26090 
1 1 1 15  -8  16 o 107.818 29.345  14.817    7.8414  0.0000    0.0000  14.817    7.8414  ?       ?       107.818 29.345  0.000000       29.34543 
1 1 1 15  -8  17 o 412.468 20.443  208.375   20.294  193.508   25.624  233.390   33.238  395.309 27.012  432.147 32.088  -36.83762      41.94340 
1 1 1 15  -8  18 o 516.016 24.126  328.230   29.972  320.299   38.088  341.128   48.572  506.155 31.323  517.475 39.170  -11.31967      50.15377 
1 1 1 15  -8  19 o 273.408 25.570  93.170    16.682  93.170    16.682  0.0000    0.0000  273.408 25.570  ?       ?       0.000000       25.57005 
1 1 1 15  -8  20 o 314.531 19.756  121.868   14.926  75.530    20.604  173.042   21.652  241.102 36.541  373.258 24.157  -132.1555      43.80422 
1 1 1 15  -8  21 o 153.830 15.775  29.205    5.7755  23.835    8.1080  34.736    8.2289  136.315 25.576  166.636 20.914  -30.32143      33.03864 
1 1 1 15  -8  22 o 261.083 20.018  84.554    12.521  0.0000    0.0000  84.554    12.521  ?       ?       261.083 20.018  0.000000       20.01804 
1 1 1 15  -8  23 o 416.480 19.334  214.644   19.387  180.337   24.454  272.695   31.810  377.257 27.028  462.987 28.598  -85.73087      39.34949 
1 1 1 15  -8  24 o 142.725 17.790  25.495    5.9972  21.844    7.8886  30.495    9.2315  129.377 26.156  153.584 25.811  -24.20728      36.74760 
1 1 1 15  -8  25 o 116.549 22.774  17.601    6.1781  17.601    6.1781  0.0000    0.0000  116.549 22.774  ?       ?       0.000000       22.77365 
1 1 1 15  -8  26 o 240.003 18.716  72.162    10.759  50.775    14.597  97.599    15.920  194.123 32.280  276.167 24.119  -82.04370      40.29573 
1 1 1 15  -8  27 o 209.626 19.031  55.416    9.5263  35.974    12.471  82.657    14.761  161.536 33.091  253.037 24.468  -91.50162      41.15514 
1 1 1 15  -8  28 o 101.119 34.282  13.740    9.9713  0.0000    0.0000  13.740    9.9713  ?       ?       101.119 34.282  0.000000       34.28241 
1 1 1 15  -8  29 o 177.318 19.497  40.180    8.2090  27.208    10.265  63.190    13.672  139.551 31.248  218.139 26.504  -78.58832      40.97449 
1 1 1 15  -7  0  o 719.587 26.338  631.756   45.678  808.422   60.579  398.945   69.542  812.531 30.938  562.626 51.777  249.9052       60.31628 
1 1 1 15  -7  1  o 615.213 21.114  460.137   31.314  458.059   44.263  462.218   44.306  611.604 30.069  614.412 29.959  -2.808350      42.44689 
1 1 1 15  -7  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -7  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -7  4  o 151.706 20.716  28.448    7.3895  30.477    12.029  27.217    9.3649  154.901 33.165  147.131 27.372  7.770065       43.00165 
1 1 1 15  -7  5  o 382.824 23.715  178.902   21.810  178.902   21.810  0.0000    0.0000  382.824 23.715  ?       ?       0.000000       23.71480 
1 1 1 15  -7  6  o 580.238 23.114  409.975   32.314  406.234   39.519  417.524   56.133  576.281 28.493  580.479 40.305  -4.198242      49.35963 
1 1 1 15  -7  7  o 251.982 15.575  77.192    9.4284  69.899    11.879  89.606    15.499  239.041 20.791  270.350 23.996  -31.30923      31.74966 
1 1 1 15  -7  8  o 222.246 14.947  60.079    7.9731  60.693    13.066  59.715    10.064  221.925 24.811  221.045 19.044  0.8796082      31.27740 
1 1 1 15  -7  9  o 340.287 22.679  141.435   18.525  0.0000    0.0000  141.435   18.525  ?       ?       340.287 22.679  0.000000       22.67885 
1 1 1 15  -7  10 o 377.263 18.660  173.129   16.942  184.512   27.569  166.221   21.477  387.285 29.712  368.659 24.265  18.62567       38.36166 
1 1 1 15  -7  11 o 354.638 16.394  152.790   13.998  150.925   19.718  154.684   19.875  351.307 23.382  355.695 23.272  -4.388184      32.98985 
1 1 1 15  -7  12 o 317.774 25.831  124.058   19.646  124.058   19.646  0.0000    0.0000  317.774 25.831  ?       ?       0.000000       25.83096 
1 1 1 15  -7  13 o 370.430 16.449  166.782   14.673  163.017   20.452  170.775   21.064  364.949 23.335  373.536 23.476  -8.586365      33.10093 
1 1 1 15  -7  14 o 351.511 18.106  150.525   15.313  136.682   19.215  174.618   25.351  333.735 24.009  376.362 28.103  -42.62695      36.96227 
1 1 1 15  -7  15 o 204.187 25.280  51.793    12.196  0.0000    0.0000  51.793    12.196  ?       ?       204.187 25.280  0.000000       25.28046 
1 1 1 15  -7  16 o 356.542 18.264  155.155   15.668  148.385   19.713  166.771   25.820  347.361 23.648  366.557 29.423  -19.19604      37.74863 
1 1 1 15  -7  17 o 525.745 23.539  339.663   29.802  345.751   38.006  329.944   48.020  527.578 29.963  510.206 39.287  17.37183       49.40900 
1 1 1 15  -7  18 o 358.970 29.631  160.986   25.451  160.986   25.451  0.0000    0.0000  358.970 29.631  ?       ?       0.000000       29.63139 
1 1 1 15  -7  19 o 211.204 14.068  54.476    7.1323  55.410    8.7114  52.577    12.421  212.428 17.132  204.729 25.696  7.698441       30.88298 
1 1 1 15  -7  20 o 297.057 16.601  108.099   11.858  98.261    14.745  126.109   19.950  281.648 21.857  317.581 26.254  -35.93265      34.16132 
1 1 1 15  -7  21 o 239.377 25.832  72.185    14.693  0.0000    0.0000  72.185    14.693  ?       ?       239.377 25.832  0.000000       25.83249 
1 1 1 15  -7  22 o 196.827 17.146  47.868    8.0664  27.414    10.905  72.582    11.987  144.055 32.170  241.511 20.759  -97.45607      38.28654 
1 1 1 15  -7  23 o 189.693 17.182  44.577    7.7837  31.298    10.689  59.570    11.357  154.568 29.722  217.916 21.884  -63.34743      36.90965 
1 1 1 15  -7  24 o 119.817 25.054  18.708    7.0137  18.708    7.0137  0.0000    0.0000  119.817 25.054  ?       ?       0.000000       25.05358 
1 1 1 15  -7  25 o 75.601  22.072  7.3292    4.2785  1.3165    5.3452  18.051    7.1379  56.897  23.636  117.038 25.943  -60.14136      35.09582 
1 1 1 15  -7  26 o 38.348  17.343  -1.7296   3.4345  -1.8500   4.0784  -1.4361   6.3684  42.139  18.992  54.909  24.305  -12.76934      30.84576 
1 1 1 15  -7  27 o 147.286 29.690  29.384    10.192  0.0000    0.0000  29.384    10.192  ?       ?       147.286 29.690  0.000000       29.69022 
1 1 1 15  -7  28 o 223.293 19.111  63.145    10.203  40.429    13.240  96.370    16.012  170.201 33.414  272.197 24.632  -101.9953      41.51210 
1 1 1 15  -7  29 f 213.737 19.007  58.091    9.7056  31.377    12.473  99.091    15.452  147.258 35.502  276.173 23.395  -128.9146      42.51712 
1 1 1 15  -6  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -6  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  -6  2  o 562.120 21.088  384.136   28.568  390.272   37.580  375.735   43.971  565.180 27.626  553.085 33.081  12.09454       43.09928 
1 1 1 15  -6  3  o 910.381 44.647  1028.32   97.829  1002.55   138.331 1054.11   138.370 885.499 65.163  909.406 63.421  -23.90698      90.93139 
1 1 1 15  -6  4  o 903.399 33.329  1000.58   72.566  960.605   111.205 1030.22   95.766  874.991 52.890  911.728 43.634  -36.73749      68.56593 
1 1 1 15  -6  5  o 659.501 37.641  536.342   59.684  536.342   59.684  0.0000    0.0000  659.501 37.641  ?       ?       0.000000       37.64147 
1 1 1 15  -6  6  o 432.037 15.553  226.326   16.196  231.596   22.970  221.116   22.840  436.098 21.887  426.024 22.284  10.07446       31.23519 
1 1 1 15  -6  7  o 429.318 20.248  224.211   20.927  218.493   26.704  233.312   33.690  422.678 26.299  435.436 32.277  -12.75766      41.63438 
1 1 1 15  -6  8  o 414.759 25.038  210.199   24.954  0.0000    0.0000  210.199   24.954  ?       ?       414.759 25.038  0.000000       25.03769 
1 1 1 15  -6  9  o 402.885 17.159  197.114   16.652  189.353   30.021  200.563   20.012  391.947 32.005  405.888 20.489  -13.94061      38.00151 
1 1 1 15  -6  10 o 371.994 18.388  168.288   16.463  171.448   26.877  166.391   20.827  373.192 30.086  369.021 23.500  4.171326       38.17613 
1 1 1 15  -6  11 o 391.695 24.100  187.580   22.680  187.580   22.680  0.0000    0.0000  391.695 24.100  ?       ?       0.000000       24.09998 
1 1 1 15  -6  12 o 183.348 15.480  41.028    6.7882  34.816    8.4207  52.558    11.472  167.891 21.250  206.430 23.432  -38.53964      31.63317 
1 1 1 15  -6  13 o 375.270 18.434  171.443   16.650  168.979   21.049  175.559   27.212  371.559 23.587  377.138 30.138  -5.579224      38.27090 
1 1 1 15  -6  14 o 514.197 38.921  330.449   47.957  0.0000    0.0000  330.449   47.957  ?       ?       514.197 38.921  0.000000       38.92060 
1 1 1 15  -6  15 o 316.919 14.878  122.103   11.352  119.410   15.746  125.018   16.380  312.298 21.006  319.504 21.358  -7.205963      29.95705 
1 1 1 15  -6  16 o 277.338 15.670  93.719    10.449  93.584    12.972  93.968    17.634  276.423 19.564  275.255 26.877  1.167908       33.24379 
1 1 1 15  -6  17 o 216.383 16.108  57.252    8.3544  57.760    9.3228  55.181    18.825  217.012 17.955  206.223 39.244  10.78970       43.15591 
1 1 1 15  -6  18 o 220.383 19.372  59.788    10.202  60.493    12.149  58.101    18.791  220.789 23.135  211.577 38.193  9.212616       44.65359 
1 1 1 15  -6  19 o 434.018 23.789  232.847   24.831  226.534   34.879  239.334   35.358  422.692 34.479  434.848 33.949  -12.15579      48.38714 
1 1 1 15  -6  20 o 143.769 26.740  26.474    8.9396  0.0000    0.0000  26.474    8.9396  ?       ?       143.769 26.740  0.000000       26.73955 
1 1 1 15  -6  21 o 400.157 19.943  197.602   19.206  191.091   24.180  208.730   31.612  390.650 25.782  404.041 32.686  -13.39102      41.63066 
1 1 1 15  -6  22 o 245.312 15.232  73.863    8.9768  67.608    11.142  85.433    15.153  233.252 19.979  260.689 24.359  -27.43686      31.50409 
1 1 1 15  -6  23 o 110.523 19.215  15.496    4.9412  11.579    6.7788  19.936    7.2178  94.625  27.826  124.060 24.964  -29.43539      37.38301 
1 1 1 15  -6  24 o 289.789 27.932  107.928   19.300  107.928   19.300  0.0000    0.0000  289.789 27.932  ?       ?       0.000000       27.93215 
1 1 1 15  -6  25 o 294.361 19.670  108.408   13.899  78.112    18.940  143.762   20.459  241.776 33.333  335.321 25.463  -93.54477      41.94614 
1 1 1 15  -6  26 o 91.608  29.409  10.934    7.3712  0.0000    0.0000  10.934    7.3712  ?       ?       91.608  29.409  0.000000       29.40906 
1 1 1 15  -6  27 o 45.583  18.960  0.7708    3.4455  -0.1337   4.1104  2.9081    6.3184  46.544  20.081  64.538  26.125  -17.99384      32.95065 
1 1 1 15  -6  28 o 124.489 19.082  19.910    5.5525  14.880    6.9537  28.762    9.2234  104.517 27.274  146.215 27.127  -41.69817      38.46767 
1 1 1 15  -6  29 o 43.499  19.223  -0.8970   3.9675  -0.8970   3.9675  0.0000    0.0000  43.499  19.223  ?       ?       0.000000       19.22299 
1 1 1 15  -5  0  o 366.910 19.161  163.705   16.914  0.0000    0.0000  163.705   16.914  ?       ?       366.910 19.161  0.000000       19.16102 
1 1 1 15  -5  1  o 187.296 12.097  42.600    5.4409  49.231    7.6440  35.790    7.7462  201.010 15.881  170.746 19.119  30.26405       24.85430 
1 1 1 15  -5  2  o 408.462 15.931  202.342   15.680  194.466   20.614  213.155   24.154  399.657 21.443  418.031 24.034  -18.37378      32.20935 
1 1 1 15  -5  3  o 207.671 12.663  52.357    6.3185  60.137    8.8993  44.448    8.9727  222.191 16.713  190.411 19.808  31.78004       25.91638 
1 1 1 15  -5  4  o 676.553 39.123  564.973   63.630  564.973   63.630  0.0000    0.0000  676.553 39.123  ?       ?       0.000000       39.12312 
1 1 1 15  -5  5  o 171.995 13.140  35.996    5.4148  41.493    9.4224  33.285    6.6165  183.599 21.675  164.905 16.856  18.69397       27.45788 
1 1 1 15  -5  6  o 233.265 11.193  65.940    6.2849  80.536    9.1419  52.859    8.6546  257.512 14.767  208.133 17.382  49.37958       22.80786 
1 1 1 15  -5  7  o 344.632 28.252  145.835   23.300  0.0000    0.0000  145.835   23.300  ?       ?       344.632 28.252  0.000000       28.25224 
1 1 1 15  -5  8  o 389.684 18.359  184.557   17.224  199.271   22.002  161.272   27.679  404.259 22.634  361.617 32.035  42.64197       39.22473 
1 1 1 15  -5  9  o 671.357 26.104  550.145   42.229  575.968   59.771  524.409   59.670  683.453 36.355  651.378 38.111  32.07422       52.66988 
1 1 1 15  -5  10 o 432.782 33.516  231.160   34.746  231.160   34.746  0.0000    0.0000  432.782 33.516  ?       ?       0.000000       33.51624 
1 1 1 15  -5  11 o 287.054 14.529  100.048   10.036  112.714   18.367  94.657    11.983  303.029 25.338  278.764 17.900  24.26541       31.02312 
1 1 1 15  -5  12 o 157.987 14.503  30.487    5.4700  37.066    9.3940  27.112    6.7284  172.983 23.068  148.188 19.262  24.79468       30.05311 
1 1 1 15  -5  13 f 152.930 20.070  28.912    7.2313  0.0000    0.0000  28.912    7.2313  ?       ?       152.930 20.070  0.000000       20.06982 
1 1 1 15  -5  14 o 316.388 14.657  121.606   11.165  122.628   13.288  119.151   20.591  317.306 17.413  310.634 27.748  6.671967       32.75901 
1 1 1 15  -5  15 o 403.426 22.182  199.206   21.522  181.782   29.358  219.446   31.643  382.424 32.094  420.664 31.383  -38.24075      44.88803 
1 1 1 15  -5  16 f 190.234 14.216  44.151    6.4819  45.422    8.1293  41.932    10.740  192.419 17.698  183.335 24.910  9.083740       30.55639 
1 1 1 15  -5  17 o 234.365 18.136  67.330    10.182  67.330    10.182  0.0000    0.0000  234.365 18.136  ?       ?       0.000000       18.13612 
1 1 1 15  -5  18 o 101.372 17.636  12.884    4.1594  7.0137    5.4982  20.740    6.3600  77.053  25.446  128.494 21.244  -51.44181      33.14810 
1 1 1 15  -5  19 o 170.850 13.199  35.676    5.4021  36.609    6.4728  33.536    9.8065  172.646 15.701  162.783 25.813  9.863113       30.21339 
1 1 1 15  -5  20 o 155.161 25.883  30.651    9.3543  0.0000    0.0000  30.651    9.3543  ?       ?       155.161 25.883  0.000000       25.88290 
1 1 1 15  -5  21 o 501.547 26.942  315.764   32.503  300.501   45.781  331.276   46.154  478.404 40.004  504.187 38.201  -25.78265      55.31422 
1 1 1 15  -5  22 o 76.308  21.657  7.4111    4.1745  9.3959    5.8387  5.3355    5.9707  86.032  25.954  71.731  26.322  14.30070       36.96605 
1 1 1 15  -5  23 o 182.153 23.823  42.154    10.226  42.154    10.226  0.0000    0.0000  182.153 23.823  ?       ?       0.000000       23.82335 
1 1 1 15  -5  24 o 204.952 17.023  52.136    8.3468  33.723    11.157  75.538    12.579  159.684 30.043  245.119 21.472  -85.43494      36.92765 
1 1 1 15  -5  25 o 202.987 17.744  51.443    8.6083  39.094    11.160  69.587    13.527  172.595 27.720  233.114 24.397  -60.51894      36.92688 
1 1 1 15  -5  26 o 69.903  28.543  3.2305    7.6204  0.0000    0.0000  3.2305    7.6204  ?       ?       69.903  28.543  0.000000       28.54345 
1 1 1 15  -5  27 o 168.102 18.226  35.718    7.2787  23.510    9.3894  54.102    11.522  130.853 30.317  204.329 23.803  -73.47574      38.54441 
1 1 1 15  -5  28 o 276.922 22.691  99.041    15.037  76.196    17.933  153.151   27.599  234.902 32.490  330.627 35.112  -95.72496      47.83812 
1 1 1 15  -5  29 f 113.825 24.935  17.473    6.6623  17.473    6.6623  0.0000    0.0000  113.825 24.935  ?       ?       0.000000       24.93524 
1 1 1 15  -4  0  o 1060.06 52.696  1406.22   134.440 1460.42   270.598 1388.45   154.912 1020.64 111.636 1046.62 61.580  -25.98126      127.4942 
1 1 1 15  -4  1  o 277.803 13.177  93.566    8.8124  86.768    15.955  96.550    10.571  265.917 25.151  281.967 15.590  -16.05035      29.59111 
1 1 1 15  -4  2  o 244.128 11.312  72.209    6.6492  77.872    8.8058  64.697    10.142  253.257 14.462  230.308 18.393  22.94865       23.39802 
1 1 1 15  -4  3  o 723.079 34.871  641.972   60.694  641.972   60.694  0.0000    0.0000  723.079 34.871  ?       ?       0.000000       34.87073 
1 1 1 15  -4  4  o 793.290 34.420  772.214   65.763  798.342   84.352  731.718   105.013 802.670 43.694  761.143 57.574  41.52740       72.27676 
1 1 1 15  -4  5  o 587.924 23.062  420.685   32.670  411.513   46.106  429.935   46.300  578.958 33.124  591.992 32.520  -13.03375      46.41975 
1 1 1 15  -4  6  o 583.317 42.245  422.251   59.089  0.0000    0.0000  422.251   59.089  ?       ?       583.317 42.245  0.000000       42.24488 
1 1 1 15  -4  7  o 336.630 16.930  137.654   13.715  147.676   22.339  131.591   17.375  347.100 26.867  328.388 22.044  18.71146       34.75278 
1 1 1 15  -4  8  o 392.957 18.776  187.720   17.761  184.141   28.767  189.924   22.578  386.822 31.065  394.422 23.822  -7.599792      39.14692 
1 1 1 15  -4  9  o 668.945 28.730  547.471   46.291  544.175   60.069  552.291   72.639  663.772 37.638  665.280 45.499  -1.507996      59.04951 
1 1 1 15  -4  10 o 224.982 17.854  61.770    9.6183  61.770    9.6183  0.0000    0.0000  224.982 17.854  ?       ?       0.000000       17.85431 
1 1 1 15  -4  11 o 355.332 17.437  153.501   14.913  161.475   18.955  140.547   24.160  363.774 21.681  337.585 29.954  26.18939       36.97733 
1 1 1 15  -4  12 o 340.542 17.043  141.017   13.967  141.181   17.742  140.749   22.651  339.969 21.730  338.140 27.998  1.828552       35.44111 
1 1 1 15  -4  13 o 580.177 42.718  421.804   59.415  0.0000    0.0000  421.804   59.415  ?       ?       580.177 42.718  0.000000       42.71803 
1 1 1 15  -4  14 o 87.623  20.939  9.7219    4.3690  5.6216    6.4508  13.196    5.9382  75.014  27.387  101.936 24.445  -26.92229      36.71000 
1 1 1 15  -4  15 o 507.678 20.774  314.685   25.407  323.670   35.912  305.680   35.951  512.098 29.168  497.268 30.087  14.82959       41.90463 
1 1 1 15  -4  16 o 127.587 23.740  20.555    7.0434  20.555    7.0434  0.0000    0.0000  127.587 23.740  ?       ?       0.000000       23.73955 
1 1 1 15  -4  17 o 205.479 13.980  51.498    6.8939  52.458    11.368  50.940    8.6703  205.542 23.320  203.703 17.809  1.838882       29.34253 
1 1 1 15  -4  18 o 243.731 14.761  72.499    8.6450  78.870    14.281  68.814    10.861  252.151 23.738  236.535 19.184  15.61662       30.52115 
1 1 1 15  -4  19 o 158.344 19.022  31.115    7.1263  0.0000    0.0000  31.115    7.1263  ?       ?       158.344 19.022  0.000000       19.02193 
1 1 1 15  -4  20 f 272.916 17.692  91.563    11.594  91.098    16.154  92.057    16.650  269.792 25.089  270.961 25.763  -1.168579      35.96067 
1 1 1 15  -4  21 o 236.706 16.981  69.002    9.6394  60.312    13.362  78.431    13.919  218.342 25.850  250.340 23.298  -31.99800      34.79955 
1 1 1 15  -4  22 o 111.562 25.921  16.209    6.8479  16.209    6.8479  0.0000    0.0000  111.562 25.921  ?       ?       0.000000       25.92092 
1 1 1 15  -4  23 o 355.679 20.937  157.738   17.899  162.186   25.230  153.232   25.398  355.062 29.704  344.209 30.891  10.85275       42.85580 
1 1 1 15  -4  24 o 82.527  18.824  8.7679    3.6672  9.1953    4.1931  7.3771    7.5632  84.262  20.751  81.427  29.666  2.834412       36.20338 
1 1 1 15  -4  25 o 219.072 27.980  62.766    14.461  0.0000    0.0000  62.766    14.461  ?       ?       219.072 27.980  0.000000       27.97966 
1 1 1 15  -4  26 o 149.780 18.506  28.406    6.5495  19.368    8.1921  44.417    10.904  119.523 28.744  184.588 25.118  -65.06496      38.17238 
1 1 1 15  -4  27 o 133.214 19.570  22.755    6.1064  19.934    7.2989  29.337    11.147  122.125 25.576  145.073 32.622  -22.94777      41.45266 
1 1 1 15  -4  28 o 73.393  23.239  6.9479    4.6154  6.9479    4.6154  0.0000    0.0000  73.393  23.239  ?       ?       0.000000       23.23910 
1 1 1 15  -3  0  o 542.946 26.987  359.847   35.263  362.008   40.408  352.944   72.220  543.639 30.915  527.463 57.651  16.17603       65.41660 
1 1 1 15  -3  1  o 302.863 13.931  111.215   10.159  111.919   12.200  109.625   18.344  303.529 16.714  299.105 25.650  4.423584       30.61503 
1 1 1 15  -3  2  o 494.481 36.511  301.427   43.280  301.427   43.280  0.0000    0.0000  494.481 36.511  ?       ?       0.000000       36.51141 
1 1 1 15  -3  3  o 197.640 13.592  47.479    6.4461  43.665    8.3046  53.261    10.224  188.915 18.443  208.522 20.577  -19.60713      27.63250 
1 1 1 15  -3  4  o 372.063 15.552  167.889   13.938  155.213   25.109  173.535   16.758  355.499 29.522  377.926 18.422  -22.42627      34.79809 
1 1 1 15  -3  5  o 760.322 42.741  715.933   78.139  0.0000    0.0000  715.933   78.139  ?       ?       760.322 42.741  0.000000       42.74065 
1 1 1 15  -3  6  o 447.349 18.419  243.034   19.850  259.992   28.173  226.317   27.971  461.496 25.384  430.137 27.073  31.35861       37.11172 
1 1 1 15  -3  7  o 393.353 18.363  188.014   17.391  198.827   22.203  170.851   27.973  403.810 22.868  372.509 31.396  31.30130       38.84173 
1 1 1 15  -3  8  o 390.845 16.542  185.421   15.574  182.019   21.878  188.916   22.175  386.136 23.581  393.433 23.452  -7.297058      33.25769 
1 1 1 15  -3  9  o 655.547 36.718  530.300   57.879  530.300   57.879  0.0000    0.0000  655.547 36.718  ?       ?       0.000000       36.71774 
1 1 1 15  -3  10 o 47.079  19.565  0.6029    3.6647  0.4643    5.1964  0.7401    5.1691  54.939  23.097  55.546  23.172  -0.6062508     32.71783 
1 1 1 15  -3  11 o 686.437 34.334  580.785   56.718  581.457   80.211  580.114   80.212  679.521 49.227  678.696 49.290  0.8242798      69.66171 
1 1 1 15  -3  12 o 424.761 25.338  220.923   25.865  0.0000    0.0000  220.923   25.865  ?       ?       424.761 25.338  0.000000       25.33792 
1 1 1 15  -3  13 o 303.107 14.340  111.571   10.464  119.556   19.291  108.242   12.456  311.755 25.863  298.118 17.382  13.63693       31.16113 
1 1 1 15  -3  14 o 801.439 35.366  796.713   68.261  811.326   109.096 787.312   87.506  791.694 57.470  789.337 46.120  2.357117       73.68744 
1 1 1 15  -3  15 o 278.319 25.779  95.732    17.125  95.732    17.125  0.0000    0.0000  278.319 25.779  ?       ?       0.000000       25.77891 
1 1 1 15  -3  16 o 269.918 17.365  89.019    11.256  92.242    15.882  85.767    15.955  273.224 24.331  263.101 25.435  10.12360       35.19818 
1 1 1 15  -3  17 o 264.932 17.493  85.893    11.126  97.167    15.802  74.807    15.669  280.373 23.563  244.818 26.956  35.55484       35.80281 
1 1 1 15  -3  18 f 127.395 24.354  20.632    7.2176  0.0000    0.0000  20.632    7.2176  ?       ?       127.395 24.354  0.000000       24.35445 
1 1 1 15  -3  19 o 280.250 17.823  96.409    11.997  92.881    16.738  100.135   17.203  272.612 25.736  283.252 25.427  -10.64008      36.17865 
1 1 1 15  -3  20 o 235.335 16.842  68.090    9.5056  68.905    13.163  67.203    13.742  234.747 23.543  231.296 25.007  3.450867       34.34534 
1 1 1 15  -3  21 o 91.902  23.194  10.894    5.1455  10.894    5.1455  0.0000    0.0000  91.902  23.194  ?       ?       0.000000       23.19375 
1 1 1 15  -3  22 o 111.423 18.257  15.667    4.7413  10.754    6.1523  22.853    7.4402  91.319  26.412  133.410 23.982  -42.09091      35.67511 
1 1 1 15  -3  23 o 276.242 18.233  94.658    12.092  98.506    16.990  90.708    17.213  278.293 25.573  266.101 27.175  12.19247       37.31584 
1 1 1 15  -3  24 o 195.627 24.931  49.174    11.508  0.0000    0.0000  49.174    11.508  ?       ?       195.627 24.931  0.000000       24.93127 
1 1 1 15  -3  25 o 213.838 16.734  56.968    8.5704  56.090    11.592  58.026    12.728  209.165 23.354  211.679 25.413  -2.513245      34.51455 
1 1 1 15  -3  26 o 217.590 16.999  59.227    8.8590  58.275    11.946  60.391    13.205  212.400 23.700  214.887 25.981  -2.487442      35.16699 
1 1 1 15  -3  27 o 169.275 22.725  37.215    9.0526  37.215    9.0526  0.0000    0.0000  169.275 22.725  ?       ?       0.000000       22.72504 
1 1 1 15  -3  28 o 73.112  21.187  7.0042    3.9554  8.1453    4.7792  4.5231    7.0472  78.545  23.432  70.519  27.911  8.026360       36.44287 
1 1 1 15  -2  0  o 803.147 28.561  787.171   55.291  778.674   84.762  793.466   72.948  792.723 44.468  803.135 37.728  -10.41132      58.31585 
1 1 1 15  -2  1  o 446.398 33.639  245.091   35.987  245.091   35.987  0.0000    0.0000  446.398 33.639  ?       ?       0.000000       33.63941 
1 1 1 15  -2  2  o 1063.10 41.374  1394.00   105.986 1436.59   149.862 1351.38   149.911 1068.11 58.337  1034.41 60.290  33.70105       83.89361 
1 1 1 15  -2  3  o 1091.10 39.223  1465.46   103.153 1483.50   157.985 1452.05   136.190 1083.38 60.644  1077.88 52.493  5.497681       80.20757 
1 1 1 15  -2  4  o 220.888 17.116  59.460    9.0562  0.0000    0.0000  59.460    9.0562  ?       ?       220.888 17.116  0.000000       17.11562 
1 1 1 15  -2  5  o 1056.32 45.010  1383.58   114.521 1366.14   180.309 1395.38   148.267 1027.67 73.153  1051.19 58.656  -23.51794      93.76505 
1 1 1 15  -2  6  o 356.101 15.200  153.809   13.038  168.605   18.507  139.232   18.370  372.135 20.681  337.752 22.659  34.38281       30.67769 
1 1 1 15  -2  7  o 622.502 24.701  472.323   37.048  460.675   52.346  484.014   52.441  611.597 35.606  627.233 34.767  -15.63593      49.76466 
1 1 1 15  -2  8  o 337.689 21.068  139.030   17.091  139.030   17.091  0.0000    0.0000  337.689 21.068  ?       ?       0.000000       21.06842 
1 1 1 15  -2  9  o 401.141 16.752  195.368   16.187  197.262   22.839  193.456   22.946  401.946 23.640  397.967 23.994  3.978729       33.68369 
1 1 1 15  -2  10 o 314.822 16.078  120.421   12.180  128.502   19.806  115.507   15.445  323.690 25.552  307.615 20.922  16.07529       33.02477 
1 1 1 15  -2  11 o 376.843 23.091  173.532   20.907  0.0000    0.0000  173.532   20.907  ?       ?       376.843 23.091  0.000000       23.09121 
1 1 1 15  -2  12 o 190.757 13.306  44.272    6.0895  41.475    9.9126  45.968    7.7174  183.140 22.920  193.973 16.640  -10.83351      28.32360 
1 1 1 15  -2  13 o 112.601 15.402  15.656    4.0773  16.116    6.5232  15.361    5.2233  112.754 24.652  110.672 20.297  2.082520       31.93275 
1 1 1 15  -2  14 f 587.130 43.334  434.839   60.992  434.839   60.992  0.0000    0.0000  587.130 43.334  ?       ?       0.000000       43.33437 
1 1 1 15  -2  15 o 570.337 25.633  399.727   35.205  402.339   56.651  398.084   44.934  563.988 41.906  565.877 33.034  -1.889282      53.36077 
1 1 1 15  -2  16 o 224.002 13.657  61.111    7.3504  62.289    12.346  60.465    9.1484  224.336 23.127  222.236 17.185  2.100143       28.81238 
1 1 1 15  -2  17 o 393.014 24.265  190.684   22.911  0.0000    0.0000  190.684   22.911  ?       ?       393.014 24.265  0.000000       24.26464 
1 1 1 15  -2  18 o 199.240 13.492  48.458    6.4516  52.814    11.007  46.178    7.9628  206.098 22.487  193.793 17.198  12.30469       28.30931 
1 1 1 15  -2  19 o 422.263 23.123  220.806   23.482  229.833   33.197  211.765   33.221  425.660 32.551  407.560 34.074  18.09988       47.12349 
1 1 1 15  -2  20 o 241.566 23.947  73.117    13.782  73.117    13.782  0.0000    0.0000  241.566 23.947  ?       ?       0.000000       23.94658 
1 1 1 15  -2  21 o 165.625 17.258  34.022    6.7997  30.642    8.2504  41.180    12.006  155.584 22.628  178.556 28.834  -22.97200      36.65220 
1 1 1 15  -2  22 o 54.345  20.106  2.9111    3.4956  1.3013    4.3833  5.7234    5.7936  52.619  21.585  72.365  26.019  -19.74683      33.80735 
1 1 1 15  -2  23 o 275.781 26.650  97.400    17.523  0.0000    0.0000  97.400    17.523  ?       ?       275.781 26.650  0.000000       26.64972 
1 1 1 15  -2  24 o 306.552 19.224  117.449   14.156  119.665   19.533  114.997   20.545  304.615 26.834  296.990 29.023  7.625061       39.52753 
1 1 1 15  -2  25 o 117.136 17.511  17.403    4.8003  20.950    6.2784  12.411    7.4476  127.473 21.141  96.502  29.355  30.97116       36.17541 
1 1 1 15  -2  26 o 133.946 21.670  23.259    6.7684  23.259    6.7684  0.0000    0.0000  133.946 21.670  ?       ?       0.000000       21.67001 
1 1 1 15  -2  27 o 116.783 17.722  17.445    4.8398  18.509    6.0660  15.581    8.0285  118.704 21.976  106.015 30.016  12.68885       37.20115 
1 1 1 15  -2  28 o 293.619 19.267  109.649   13.582  107.658   18.274  112.105   20.301  284.186 26.958  287.208 29.707  -3.021454      40.11499 
1 1 1 15  -1  0  o 270.271 17.655  88.874    11.457  88.874    11.457  0.0000    0.0000  270.271 17.655  ?       ?       0.000000       17.65492 
1 1 1 15  -1  1  o 792.008 33.237  768.396   63.412  791.838   70.562  669.995   144.566 802.822 36.501  710.757 85.996  92.06506       93.42182 
1 1 1 15  -1  2  o 310.093 12.662  116.488   9.4593  116.979   14.507  116.126   12.476  309.996 19.483  309.194 16.777  0.8014221      25.71047 
1 1 1 15  -1  3  o 655.473 28.145  524.533   44.435  519.679   69.864  527.831   57.582  646.807 45.021  655.019 36.558  -8.212158      57.99476 
1 1 1 15  -1  4  o 677.671 32.708  562.958   53.355  0.0000    0.0000  562.958   53.355  ?       ?       677.671 32.708  0.000000       32.70818 
1 1 1 15  -1  5  o 400.512 15.359  194.499   14.824  196.807   19.435  191.288   22.921  402.256 20.076  395.900 24.095  6.356140       31.36270 
1 1 1 15  -1  6  o 440.432 18.014  235.547   19.114  238.910   23.005  228.048   34.349  443.007 21.574  430.280 33.326  12.72739       39.69990 
1 1 1 15  -1  7  o 228.757 14.599  63.607    8.0205  63.607    8.0205  0.0000    0.0000  228.757 14.599  ?       ?       0.000000       14.59891 
1 1 1 15  -1  8  o 133.277 15.874  21.820    5.0075  23.555    7.2412  20.229    6.9323  137.431 22.610  126.983 23.477  10.44827       32.59433 
1 1 1 15  -1  9  f 215.748 13.358  56.550    6.9238  60.196    8.8300  50.730    11.156  222.249 16.576  202.910 23.190  19.33873       28.50525 
1 1 1 15  -1  10 o 726.930 40.916  656.414   71.517  0.0000    0.0000  656.414   71.517  ?       ?       726.930 40.916  0.000000       40.91626 
1 1 1 15  -1  11 o 159.306 13.203  30.933    5.0324  36.324    6.4802  22.741    7.9875  172.405 15.742  134.364 25.557  38.04126       30.01661 
1 1 1 15  -1  12 o 438.438 19.926  234.172   21.036  241.286   26.749  222.641   34.056  443.900 25.062  423.947 33.547  19.95251       41.87478 
1 1 1 15  -1  13 o 359.901 21.811  158.394   18.862  158.394   18.862  0.0000    0.0000  359.901 21.811  ?       ?       0.000000       21.81115 
1 1 1 15  -1  14 o 303.072 17.656  112.024   12.862  109.342   14.514  121.832   27.761  298.931 20.231  310.693 37.787  -11.76187      42.86156 
1 1 1 15  -1  15 o 408.079 17.044  202.875   16.755  201.620   23.527  204.167   23.867  404.948 24.175  407.446 24.375  -2.497650      34.33036 
1 1 1 15  -1  16 o 489.184 37.264  302.345   43.678  0.0000    0.0000  302.345   43.678  ?       ?       489.184 37.264  0.000000       37.26400 
1 1 1 15  -1  17 o 291.754 14.992  103.804   10.524  107.638   13.233  97.206    17.361  296.309 18.592  279.436 26.034  16.87195       31.99098 
1 1 1 15  -1  18 o 265.569 14.953  86.147    9.5484  85.697    12.047  86.907    15.660  263.915 19.035  264.051 24.857  -0.1362000     31.30842 
1 1 1 15  -1  19 o 109.099 16.154  14.842    4.1265  13.848    5.9643  15.755    5.7150  103.712 24.256  111.157 22.075  -7.445396      32.79678 
1 1 1 15  -1  20 f 132.730 22.232  22.368    6.8724  22.368    6.8724  0.0000    0.0000  132.730 22.232  ?       ?       0.000000       22.23202 
1 1 1 15  -1  21 o 68.848  18.958  6.0280    3.2507  8.0539    4.0324  2.2679    5.4936  79.223  20.816  60.555  24.414  18.66822       32.08357 
1 1 1 15  -1  22 o 182.836 23.859  42.543    10.281  0.0000    0.0000  42.543    10.281  ?       ?       182.836 23.859  0.000000       23.85911 
1 1 1 15  -1  23 o 295.503 18.511  108.638   13.139  104.801   18.298  112.723   18.880  285.611 26.852  296.402 26.668  -10.79102      37.84458 
1 1 1 15  -1  24 o 64.057  19.590  5.1613    3.3110  3.6727    4.1180  7.8831    5.5684  59.439  21.852  79.074  25.577  -19.63437      33.64085 
1 1 1 15  -1  25 o 330.100 29.164  144.007   23.003  144.007   23.003  0.0000    0.0000  330.100 29.164  ?       ?       0.000000       29.16443 
1 1 1 15  -1  26 o 209.473 16.692  54.978    8.3715  64.103    11.214  43.493    12.582  223.995 20.981  178.920 30.202  45.07526       36.77448 
1 1 1 15  -1  27 o 70.666  20.531  6.5134    3.7098  4.7351    4.4150  10.785    6.8427  63.917  22.744  89.566  28.288  -25.64867      36.29768 
1 1 1 15  0   0  o 42.122  18.453  -0.8771   3.5833  -0.8771   3.5833  0.0000    0.0000  42.122  18.453  ?       ?       0.000000       18.45310 
1 1 1 15  0   1  o 1579.93 56.988  3133.60   217.015 2979.78   332.077 3248.25   286.708 1494.65 92.481  1586.45 75.070  -91.80347      119.1141 
1 1 1 15  0   2  o 1741.53 64.560  3849.49   270.970 3879.30   357.845 3809.42   414.867 1715.00 86.708  1670.03 103.404 44.96960       134.9474 
1 1 1 15  0   3  o 899.840 43.098  1001.83   93.356  0.0000    0.0000  1001.83   93.356  ?       ?       899.840 43.098  0.000000       43.09838 
1 1 1 15  0   4  o 415.092 15.518  208.908   15.524  208.391   20.331  209.633   24.041  413.913 20.409  414.525 24.127  -0.6121826     31.60087 
1 1 1 15  0   5  o 802.192 31.280  787.835   60.463  789.296   85.417  786.369   85.600  797.234 44.556  795.658 44.742  1.576355       63.14376 
1 1 1 15  0   6  o 568.737 32.088  397.073   43.880  397.073   43.880  0.0000    0.0000  568.737 32.088  ?       ?       0.000000       32.08813 
1 1 1 15  0   7  o 471.590 20.744  270.581   23.560  249.192   54.916  275.406   26.083  443.271 52.323  475.401 22.792  -32.13004      57.07183 
1 1 1 15  0   8  o 409.382 16.905  203.487   16.672  196.840   29.857  206.498   20.096  399.840 31.176  411.885 20.272  -12.04520      37.18764 
1 1 1 15  0   9  o 330.371 20.449  133.086   16.230  0.0000    0.0000  133.086   16.230  ?       ?       330.371 20.449  0.000000       20.44925 
1 1 1 15  0   10 o 889.928 38.403  980.412   82.315  984.207   131.255 977.953   105.679 873.929 62.625  881.346 49.870  -7.416443      80.05574 
1 1 1 15  0   11 o 124.782 12.459  19.032    3.7033  21.479    6.5107  17.862    4.5026  131.244 21.276  120.354 15.883  10.88982       26.55066 
1 1 1 15  0   12 o 645.847 28.417  512.102   44.201  497.735   70.800  521.279   56.582  627.639 47.067  648.214 36.301  -20.57471      59.43959 
1 1 1 15  0   13 o 206.495 22.308  52.592    10.945  52.592    10.945  0.0000    0.0000  206.495 22.308  ?       ?       0.000000       22.30752 
1 1 1 15  0   14 o 610.201 26.881  458.076   39.502  436.801   63.417  471.564   50.495  585.909 45.181  615.641 34.107  -29.73169      56.60959 
1 1 1 15  0   15 o 458.119 24.287  258.167   26.765  269.398   37.866  246.952   37.839  463.892 34.047  443.282 35.657  20.61020       49.30183 
1 1 1 15  0   16 o 241.969 23.296  72.524    13.441  0.0000    0.0000  72.524    13.441  ?       ?       241.969 23.296  0.000000       23.29609 
1 1 1 15  0   17 f 642.328 28.640  513.803   44.301  516.135   56.612  510.120   71.155  637.357 36.950  623.498 47.631  13.85883       60.28259 
1 1 1 15  0   18 o 87.679  17.445  9.7205    3.5627  9.6379    5.4061  9.7839    4.7368  87.062  24.625  87.462  22.352  -0.3999100     33.25628 
1 1 1 15  0   19 o 284.074 25.417  101.237   17.248  101.237   17.248  0.0000    0.0000  284.074 25.417  ?       ?       0.000000       25.41696 
1 1 1 15  0   20 o 37.429  16.081  -0.1550   2.6149  3.4520    4.2093  -2.4220   3.3370  59.392  22.047  36.236  16.656  23.15559       27.63116 
1 1 1 15  0   21 o 105.622 16.622  14.017    4.0987  10.624    5.6135  17.890    5.9986  90.575  24.901  118.236 21.818  -27.66119      33.10723 
1 1 1 15  0   22 o 188.701 22.769  45.177    10.163  0.0000    0.0000  45.177    10.163  ?       ?       188.701 22.769  0.000000       22.76867 
1 1 1 15  0   23 o 131.364 15.641  21.539    4.8632  24.787    6.7758  18.088    6.9842  139.438 20.760  117.234 25.411  22.20346       32.81305 
1 1 1 15  0   24 o 113.693 16.167  16.292    4.3126  13.901    5.6081  19.753    6.7464  102.799 23.155  122.844 23.605  -20.04540      33.06574 
1 1 1 15  0   25 o 253.739 24.310  83.329    14.710  83.329    14.710  0.0000    0.0000  253.739 24.310  ?       ?       0.000000       24.31041 
1 1 1 15  0   26 o 211.671 16.186  56.113    8.2088  59.185    11.090  52.392    12.208  214.401 21.726  198.968 26.038  15.43330       33.91145 
1 1 1 15  0   27 o 92.135  26.784  11.547    6.3121  0.0000    0.0000  11.547    6.3121  ?       ?       92.135  26.784  0.000000       26.78377 
1 1 1 15  1   0  o 318.433 13.816  122.913   10.596  114.591   14.729  131.840   15.256  306.724 19.999  329.187 19.280  -22.46375      27.77943 
1 1 1 15  1   1  o 279.331 12.985  94.582    8.7324  101.304   12.124  87.335    12.588  288.635 17.481  267.646 19.618  20.98895       26.27596 
1 1 1 15  1   2  o 461.027 22.987  258.866   25.504  0.0000    0.0000  258.866   25.504  ?       ?       461.027 22.987  0.000000       22.98668 
1 1 1 15  1   3  o 671.739 29.494  551.690   47.715  558.961   76.089  546.978   61.256  669.536 47.378  665.989 38.259  3.546570       60.89717 
1 1 1 15  1   4  o 511.684 20.540  318.278   25.322  317.009   44.855  318.872   30.678  506.736 36.918  511.318 24.927  -4.582092      44.54501 
1 1 1 15  1   5  o 192.537 15.001  45.153    6.9179  45.153    6.9179  0.0000    0.0000  192.537 15.001  ?       ?       0.000000       15.00102 
1 1 1 15  1   6  o 659.266 29.137  531.814   46.261  516.000   59.160  556.702   74.217  646.296 38.084  667.795 46.321  -21.49915      59.96726 
1 1 1 15  1   7  o 325.089 15.870  128.335   12.418  125.828   15.651  132.595   20.401  321.282 20.281  328.855 25.905  -7.573059      32.89935 
1 1 1 15  1   8  f 474.464 35.183  278.200   40.014  0.0000    0.0000  278.200   40.014  ?       ?       474.464 35.183  0.000000       35.18254 
1 1 1 15  1   9  o 578.582 24.269  408.540   33.824  418.825   52.814  401.387   44.042  581.364 37.834  571.174 32.068  10.18933       49.59579 
1 1 1 15  1   10 o 340.822 21.947  141.923   17.962  143.832   22.035  138.142   31.011  342.096 26.896  331.825 39.484  10.27045       47.77441 
1 1 1 15  1   11 o 377.879 20.414  174.165   18.554  171.391   26.123  176.989   26.359  372.830 29.256  378.965 29.031  -6.135162      41.21572 
1 1 1 15  1   12 o 218.077 21.538  58.485    11.192  58.485    11.192  0.0000    0.0000  218.077 21.538  ?       ?       0.000000       21.53831 
1 1 1 15  1   13 o 420.349 19.743  215.621   19.980  233.754   32.370  204.460   25.395  434.322 31.076  407.696 25.935  26.62518       40.47633 
1 1 1 15  1   14 o 578.640 29.418  414.214   40.962  404.560   57.864  423.911   57.993  564.305 42.792  578.348 41.817  -14.04327      59.83171 
1 1 1 15  1   15 o 238.234 22.821  70.180    12.965  0.0000    0.0000  70.180    12.965  ?       ?       238.234 22.821  0.000000       22.82128 
1 1 1 15  1   16 o 551.865 28.153  378.470   37.385  388.736   52.802  368.152   52.938  551.465 39.930  535.602 41.258  15.86249       57.41632 
1 1 1 15  1   17 o 90.386  16.824  10.283    3.5362  7.3501    5.2674  12.689    4.7713  77.778  24.850  99.954  20.462  -22.17665      32.18991 
1 1 1 15  1   18 o 114.488 22.389  16.710    5.9666  16.710    5.9666  0.0000    0.0000  114.488 22.389  ?       ?       0.000000       22.38932 
1 1 1 15  1   19 f 146.466 14.735  26.450    5.1397  27.088    7.2622  25.809    7.2751  146.678 21.116  142.926 21.770  3.751648       30.32844 
1 1 1 15  1   20 o 44.273  17.242  1.5120    2.6524  2.7764    3.7281  0.2159    3.7745  54.810  20.666  46.091  19.547  8.718533       28.44545 
1 1 1 15  1   21 o 126.189 22.629  20.434    6.6407  0.0000    0.0000  20.434    6.6407  ?       ?       126.189 22.629  0.000000       22.62904 
1 1 1 15  1   22 o 328.374 19.322  134.397   15.250  140.888   21.452  127.765   21.683  331.331 27.053  314.118 28.917  17.21292       39.59888 
1 1 1 15  1   23 o 240.660 16.420  71.930    9.4829  71.655    13.225  72.221    13.604  236.823 23.439  237.416 24.067  -0.5929565     33.59439 
1 1 1 15  1   24 o 344.543 29.605  157.197   24.387  157.197   24.387  0.0000    0.0000  344.543 29.605  ?       ?       0.000000       29.60477 
1 1 1 15  1   25 o 167.883 15.480  35.230    6.2035  32.929    8.2231  38.269    9.4507  159.574 21.924  171.436 23.448  -11.86182      32.10067 
1 1 1 15  1   26 o 201.114 24.409  53.187    11.609  0.0000    0.0000  53.187    11.609  ?       ?       201.114 24.409  0.000000       24.40903 
1 1 1 15  1   27 o 188.403 26.668  47.627    11.791  0.0000    0.0000  47.627    11.791  ?       ?       188.403 26.668  0.000000       26.66807 
1 1 1 15  2   0  o 799.036 31.978  781.659   61.563  798.014   86.934  765.207   87.194  801.863 45.088  784.606 46.236  17.25751       64.58147 
1 1 1 15  2   1  o 1051.70 59.796  1398.70   151.200 0.0000    0.0000  1398.70   151.200 ?       ?       1051.70 59.796  0.000000       59.79595 
1 1 1 15  2   2  o 303.342 13.543  111.555   9.8933  112.280   17.497  111.214   11.995  302.925 24.125  302.564 16.483  0.3602905      29.21775 
1 1 1 15  2   3  o 801.168 34.955  788.570   67.447  786.766   86.446  791.379   107.830 795.623 45.191  791.430 56.813  4.193115       72.59374 
1 1 1 15  2   4  o 625.910 35.094  482.147   52.819  482.147   52.819  0.0000    0.0000  625.910 35.094  ?       ?       0.000000       35.09448 
1 1 1 15  2   5  o 796.657 34.135  779.825   65.500  785.090   84.751  772.016   103.217 794.574 44.356  781.798 55.038  12.77618       70.68691 
1 1 1 15  2   6  o 322.316 14.146  126.004   10.981  127.353   19.820  125.406   13.190  322.299 25.684  321.200 17.071  1.099152       30.83945 
1 1 1 15  2   7  o 453.926 20.276  250.737   22.165  237.178   35.581  259.334   28.333  438.292 33.889  460.578 25.581  -22.28629      42.46041 
1 1 1 15  2   8  o 321.459 19.919  125.981   15.383  0.0000    0.0000  125.981   15.383  ?       ?       321.459 19.919  0.000000       19.91908 
1 1 1 15  2   9  o 460.364 23.067  258.707   25.556  260.891   29.252  251.666   52.526  461.527 26.362  445.191 49.718  16.33594       56.27514 
1 1 1 15  2   10 o 281.929 19.874  97.086    13.440  98.036    23.488  96.623    16.388  279.775 35.578  280.411 24.452  -0.6357727     43.17055 
1 1 1 15  2   11 o 644.911 46.941  525.756   72.586  525.756   72.586  0.0000    0.0000  644.911 46.941  ?       ?       0.000000       46.94147 
1 1 1 15  2   12 f 393.724 18.503  188.908   17.538  183.751   28.321  192.116   22.337  385.127 30.713  395.931 23.474  -10.80429      38.65659 
1 1 1 15  2   13 o 789.089 39.360  781.866   74.746  788.898   105.577 774.799   105.836 776.811 56.686  769.053 57.417  7.758423       80.68482 
1 1 1 15  2   14 o 166.357 20.530  34.297    8.0705  0.0000    0.0000  34.297    8.0705  ?       ?       166.357 20.530  0.000000       20.52956 
1 1 1 15  2   15 o 146.592 11.654  26.217    4.0906  32.004    6.9364  23.131    5.0651  160.980 18.164  137.026 15.588  23.95450       23.93588 
1 1 1 15  2   16 o 663.695 33.912  555.590   54.157  576.998   76.551  534.138   76.629  662.170 48.216  634.561 50.434  27.60852       69.77377 
1 1 1 15  2   17 o 57.756  22.121  2.8479    4.3132  2.8479    4.3132  0.0000    0.0000  57.756  22.121  ?       ?       0.000000       22.12121 
1 1 1 15  2   18 o 166.048 17.180  34.118    6.7877  35.359    8.0651  31.104    12.568  168.291 20.257  153.186 34.780  15.10448       40.24896 
1 1 1 15  2   19 o 62.548  18.108  4.9153    2.8905  5.7073    3.7794  3.7993    4.4865  67.881  20.961  61.697  22.787  6.184116       30.96160 
1 1 1 15  2   20 o 53.533  22.512  0.6795    4.9381  0.0000    0.0000  0.6795    4.9381  ?       ?       53.533  22.512  0.000000       22.51177 
1 1 1 15  2   21 o 205.336 15.228  52.038    7.4953  52.209    10.415  51.854    10.795  203.489 21.526  202.411 22.469  1.078262       31.11654 
1 1 1 15  2   22 o 106.962 15.003  14.331    3.7680  14.923    5.1250  13.634    5.5589  107.666 20.465  102.110 23.092  5.555542       30.85546 
1 1 1 15  2   23 o 285.221 25.181  104.963   17.161  104.963   17.161  0.0000    0.0000  285.221 25.181  ?       ?       0.000000       25.18066 
1 1 1 15  2   24 o 173.508 18.106  38.009    7.4727  35.895    12.678  39.134    9.2503  160.388 33.810  174.059 22.542  -13.67168      40.63559 
1 1 1 15  2   25 o 177.667 14.938  39.404    6.3480  37.979    8.3978  41.303    9.6964  171.878 20.651  178.020 23.106  -6.142487      30.98947 
1 1 1 15  2   26 o 60.840  22.847  3.8396    4.5466  0.0000    0.0000  3.8396    4.5466  ?       ?       60.840  22.847  0.000000       22.84694 
1 1 1 15  3   0  o 523.797 30.378  336.202   38.250  0.0000    0.0000  336.202   38.250  ?       ?       523.797 30.378  0.000000       30.37755 
1 1 1 15  3   1  o 572.769 24.681  399.871   34.049  417.981   53.396  387.461   44.201  581.755 38.229  561.737 32.734  20.01788       50.32924 
1 1 1 15  3   2  o 603.158 26.415  444.033   38.371  445.091   48.953  442.346   61.793  601.772 33.831  596.575 43.196  5.197144       54.86768 
1 1 1 15  3   3  o 40.468  15.525  1.3181    2.1269  1.2226    2.9206  1.4259    3.1036  44.924  17.907  46.805  18.523  -1.880863      25.76368 
1 1 1 15  3   4  o 268.780 22.460  88.417    14.441  88.417    14.441  0.0000    0.0000  268.780 22.460  ?       ?       0.000000       22.45967 
1 1 1 15  3   5  o 650.346 25.800  516.224   40.429  527.934   57.063  504.422   57.287  654.215 36.271  639.047 37.293  15.16809       52.02290 
1 1 1 15  3   6  o 440.822 20.289  236.502   21.534  236.151   34.584  236.724   27.520  437.588 32.979  439.876 26.031  -2.287994      42.01447 
1 1 1 15  3   7  o 287.913 15.507  100.725   10.739  0.0000    0.0000  100.725   10.739  ?       ?       287.913 15.507  0.000000       15.50698 
1 1 1 15  3   8  o 331.179 14.190  133.075   11.319  127.910   15.794  138.530   16.230  323.803 20.306  337.072 20.035  -13.26938      28.52545 
1 1 1 15  3   9  o 460.468 23.736  259.132   26.297  246.331   36.200  273.436   38.267  446.079 33.866  470.078 33.947  -23.99915      47.95148 
1 1 1 15  3   10 o 581.533 42.716  424.315   59.553  424.315   59.553  0.0000    0.0000  581.533 42.716  ?       ?       0.000000       42.71629 
1 1 1 15  3   11 o 180.465 11.697  39.589    5.0687  39.617    6.2275  39.534    8.7246  180.201 14.435  179.043 20.557  1.158218       25.11858 
1 1 1 15  3   12 o 422.346 22.181  218.399   22.537  224.414   31.725  212.270   32.022  425.281 31.115  413.094 32.367  12.18616       44.89689 
1 1 1 15  3   13 o 437.543 33.302  239.277   34.914  0.0000    0.0000  239.277   34.914  ?       ?       437.543 33.302  0.000000       33.30180 
1 1 1 15  3   14 o 187.542 14.171  42.961    6.3687  41.706    8.8855  44.286    9.1331  183.610 20.388  189.288 20.302  -5.678055      28.77262 
1 1 1 15  3   15 f 408.383 21.929  205.303   21.541  205.923   30.370  204.675   30.559  404.977 31.305  403.588 31.616  1.388947       44.49205 
1 1 1 15  3   16 o 99.078  20.910  12.498    4.8441  12.498    4.8441  0.0000    0.0000  99.078  20.910  ?       ?       0.000000       20.90960 
1 1 1 15  3   17 o 148.633 14.139  27.156    5.0127  35.565    7.2558  19.477    6.9332  169.439 18.013  123.347 24.147  46.09229       30.12564 
1 1 1 15  3   18 o 105.080 14.771  13.742    3.6440  15.272    5.0532  12.084    5.2597  109.724 19.805  96.803  22.871  12.92062       30.25421 
1 1 1 15  3   19 o 122.258 32.653  19.900    9.8198  0.0000    0.0000  19.900    9.8198  ?       ?       122.258 32.653  0.000000       32.65268 
1 1 1 15  3   20 o 225.025 15.553  62.442    8.3976  58.899    11.706  66.199    12.053  215.920 22.800  229.354 22.039  -13.43420      31.71099 
1 1 1 15  3   21 o 79.550  15.773  8.0513    2.9223  4.8820    3.9377  11.937    4.3600  64.099  21.544  96.392  19.407  -32.29311      28.99614 
1 1 1 15  3   22 o 73.510  20.415  6.9831    3.7518  6.9831    3.7518  0.0000    0.0000  73.510  20.415  ?       ?       0.000000       20.41480 
1 1 1 15  3   23 o 237.555 15.874  70.225    9.0520  69.379    12.501  71.157    13.125  232.643 22.539  235.084 23.437  -2.440582      32.51661 
1 1 1 15  3   24 o 91.577  15.291  10.655    3.2615  9.6317    4.2251  12.165    5.1308  85.590  20.680  95.801  22.559  -10.21073      30.60351 
1 1 1 15  3   25 o 87.030  23.845  10.156    5.1575  0.0000    0.0000  10.156    5.1575  ?       ?       87.030  23.845  0.000000       23.84516 
1 1 1 15  4   0  o 1059.82 42.987  1391.58   109.761 1360.49   154.894 1422.94   155.559 1033.40 62.375  1057.98 61.164  -24.58044      87.35943 
1 1 1 15  4   1  o 811.055 32.057  806.368   62.646  829.744   88.306  782.684   88.885  816.779 44.956  792.304 46.675  24.47534       64.80439 
1 1 1 15  4   2  o 467.015 17.956  264.839   20.207  285.775   28.320  243.123   28.843  483.984 24.315  445.760 26.927  38.22379       36.28031 
1 1 1 15  4   3  o 320.879 19.207  125.379   14.811  125.379   14.811  0.0000    0.0000  320.879 19.207  ?       ?       0.000000       19.20678 
1 1 1 15  4   4  o 436.136 18.261  231.125   19.185  252.611   26.950  209.051   27.316  454.801 24.636  412.984 27.555  41.81656       36.96262 
1 1 1 15  4   5  o 272.478 13.353  90.076    8.7572  90.957    14.026  89.513    11.211  272.729 21.475  271.170 17.214  1.559235       27.52217 
1 1 1 15  4   6  o 280.553 17.892  95.870    12.055  0.0000    0.0000  95.870    12.055  ?       ?       280.553 17.892  0.000000       17.89183 
1 1 1 15  4   7  o 564.652 28.352  390.893   38.525  394.583   78.465  389.720   44.223  553.123 59.704  562.374 32.713  -9.250427      68.07874 
1 1 1 15  4   8  o 231.346 17.708  65.333    9.8153  57.606    16.774  69.355    12.104  213.942 33.581  237.829 21.306  -23.88766      39.76947 
1 1 1 15  4   9  o 263.665 21.976  85.247    13.861  85.247    13.861  0.0000    0.0000  263.665 21.976  ?       ?       0.000000       21.97551 
1 1 1 15  4   10 o 453.018 20.022  250.245   21.844  242.228   34.980  255.369   27.967  441.888 33.027  456.232 25.492  -14.34375      41.72128 
1 1 1 15  4   11 o 341.436 18.811  142.289   15.446  129.613   21.530  155.733   22.173  323.681 27.822  355.518 26.013  -31.83786      38.08870 
1 1 1 15  4   12 o 145.209 20.150  26.198    6.8740  0.0000    0.0000  26.198    6.8740  ?       ?       145.209 20.150  0.000000       20.15047 
1 1 1 15  4   13 o 154.385 11.017  29.022    4.0792  21.530    6.4668  33.973    5.2571  131.077 21.156  166.816 13.160  -35.73862      24.91467 
1 1 1 15  4   14 o 188.231 11.873  43.144    5.3681  49.504    8.9895  39.619    6.6924  200.453 18.795  179.764 15.574  20.68901       24.40891 
1 1 1 15  4   15 o 97.052  16.430  11.797    3.7124  12.916    4.6535  9.8389    6.1571  100.989 19.794  88.545  26.639  12.44419       33.18817 
1 1 1 15  4   16 f 372.053 24.810  172.447   22.157  172.338   26.903  172.676   39.068  369.066 30.464  359.240 46.108  9.825989       55.26310 
1 1 1 15  4   17 o 228.520 15.583  64.128    8.5455  61.981    11.944  66.379    12.231  222.594 22.537  230.525 22.253  -7.930756      31.67194 
1 1 1 15  4   18 o 95.806  24.166  11.897    5.5881  0.0000    0.0000  11.897    5.5881  ?       ?       95.806  24.166  0.000000       24.16605 
1 1 1 15  4   19 o 242.337 16.025  72.411    9.3227  71.551    12.955  73.334    13.426  238.368 22.789  241.094 23.359  -2.726181      32.63390 
1 1 1 15  4   20 o 61.677  17.525  4.8232    2.7318  5.1108    3.7009  4.4788    4.0492  64.665  20.846  62.703  21.825  1.961536       30.18108 
1 1 1 15  4   21 o 314.784 26.977  128.037   20.304  128.037   20.304  0.0000    0.0000  314.784 26.977  ?       ?       0.000000       26.97677 
1 1 1 15  4   22 o 122.847 13.802  18.788    4.0227  18.605    5.4694  19.004    5.9374  120.498 19.464  121.251 21.046  -0.7530365     28.66674 
1 1 1 15  4   23 o 184.421 31.016  46.324    13.320  0.0000    0.0000  46.324    13.320  ?       ?       184.421 31.016  0.000000       31.01571 
1 1 1 15  4   24 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  4   25 f 155.525 22.594  31.728    8.2355  0.0000    0.0000  31.728    8.2355  ?       ?       155.525 22.594  0.000000       22.59416 
1 1 1 15  5   0  o 318.905 12.742  123.240   9.7906  115.826   14.374  129.658   13.372  308.344 19.407  326.633 17.017  -18.28909      25.81100 
1 1 1 15  5   1  o 389.108 17.746  183.962   16.627  180.676   26.106  186.204   21.567  383.667 28.385  390.625 22.970  -6.958282      36.51490 
1 1 1 15  5   2  o 353.134 18.038  151.632   15.327  151.632   15.327  0.0000    0.0000  353.134 18.038  ?       ?       0.000000       18.03791 
1 1 1 15  5   3  o 322.258 15.283  126.076   11.856  132.831   27.708  124.562   13.118  326.805 35.699  320.092 17.036  6.712891       39.55528 
1 1 1 15  5   4  o 964.605 38.272  1150.05   88.951  1215.64   125.474 1083.78   126.121 981.255 53.164  923.467 56.845  57.78754       77.83196 
1 1 1 15  5   5  o 373.647 29.103  171.781   26.046  0.0000    0.0000  171.781   26.046  ?       ?       373.647 29.103  0.000000       29.10266 
1 1 1 15  5   6  o 616.455 24.510  464.016   36.405  462.459   63.780  464.767   44.337  607.938 43.748  615.237 29.940  -7.298889      53.01217 
1 1 1 15  5   7  o 399.151 17.006  193.643   16.350  213.898   22.891  172.543   23.363  418.449 22.744  374.991 25.966  43.45889       34.51888 
1 1 1 15  5   8  f 394.230 29.121  191.581   27.521  191.581   27.521  0.0000    0.0000  394.230 29.121  ?       ?       0.000000       29.12130 
1 1 1 15  5   9  o 664.097 30.457  543.542   48.701  574.015   77.342  523.521   62.691  672.474 47.954  646.735 40.352  25.73901       62.67244 
1 1 1 15  5   10 o 838.741 42.676  886.414   86.131  908.047   121.163 864.313   122.464 831.345 60.788  808.305 63.259  23.03955       87.73235 
1 1 1 15  5   11 f 107.647 16.245  14.392    4.0905  0.0000    0.0000  14.392    4.0905  ?       ?       107.647 16.245  0.000000       16.24471 
1 1 1 15  5   12 o 321.499 15.259  125.906   11.810  126.552   18.751  125.482   15.205  320.085 24.449  319.978 19.780  0.1072998      31.44885 
1 1 1 15  5   13 o 330.765 18.660  134.018   14.841  138.560   20.471  128.986   21.546  334.241 25.563  321.547 28.035  12.69376       37.94007 
1 1 1 15  5   14 o 235.285 15.453  67.714    8.7295  74.298    11.885  60.001    12.864  245.393 20.241  219.117 24.750  26.27641       31.97254 
1 1 1 15  5   15 o 326.306 26.140  133.140   20.421  133.140   20.421  0.0000    0.0000  326.306 26.140  ?       ?       0.000000       26.14034 
1 1 1 15  5   16 o 397.245 21.342  195.430   20.392  206.777   28.235  183.057   29.484  404.320 29.121  378.125 32.616  26.19501       43.72442 
1 1 1 15  5   17 o 107.456 21.165  14.764    5.2954  0.0000    0.0000  14.764    5.2954  ?       ?       107.456 21.165  0.000000       21.16541 
1 1 1 15  5   18 o 166.602 13.560  34.120    5.4070  33.214    7.1239  35.352    8.3046  163.128 18.410  167.562 20.988  -4.434265      27.91808 
1 1 1 15  5   19 o 314.002 18.446  122.403   13.922  121.249   19.049  123.725   20.397  308.492 25.813  310.569 27.488  -2.077087      37.70838 
1 1 1 15  5   20 o 350.362 23.409  155.643   19.687  153.027   23.692  161.480   35.388  343.184 28.862  337.017 44.586  6.167847       53.11298 
1 1 1 15  5   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  5   22 o 73.272  14.911  6.8647    2.5479  6.1246    2.7951  10.503    6.1971  68.831  16.937  88.977  26.716  -20.14609      31.63228 
1 1 1 15  5   23 o 163.698 23.641  35.086    9.0729  0.0000    0.0000  35.086    9.0729  ?       ?       163.698 23.641  0.000000       23.64149 
1 1 1 15  5   24 f 186.466 25.684  46.292    11.256  0.0000    0.0000  46.292    11.256  ?       ?       186.466 25.684  0.000000       25.68430 
1 1 1 15  6   0  o 591.120 25.810  426.731   36.745  428.570   57.592  425.468   47.720  587.331 40.871  587.837 33.767  -0.5065918     53.01569 
1 1 1 15  6   1  o 227.788 15.399  63.141    8.4189  63.141    8.4189  0.0000    0.0000  227.788 15.399  ?       ?       0.000000       15.39944 
1 1 1 15  6   2  o 343.950 14.206  143.487   11.771  143.662   13.842  143.030   22.369  343.845 16.725  341.209 27.385  2.635315       32.08838 
1 1 1 15  6   3  o 623.208 25.162  474.239   37.780  473.432   65.927  474.634   46.101  615.213 44.692  621.706 30.811  -6.492554      54.28294 
1 1 1 15  6   4  o 118.785 17.384  17.473    4.8379  0.0000    0.0000  17.473    4.8379  ?       ?       118.785 17.384  0.000000       17.38449 
1 1 1 15  6   5  o 129.405 10.196  20.375    3.1596  23.717    3.7185  11.695    5.9926  139.582 11.127  96.195  25.424  43.38749       27.75207 
1 1 1 15  6   6  o 439.097 26.202  236.400   27.650  237.385   32.962  234.062   50.791  438.564 31.338  428.347 50.057  10.21701       59.05748 
1 1 1 15  6   7  o 292.592 16.909  104.246   11.893  105.148   16.548  103.282   17.105  292.664 23.621  289.817 24.681  2.847137       34.16307 
1 1 1 15  6   8  o 303.947 23.340  113.412   16.996  113.412   16.996  0.0000    0.0000  303.947 23.340  ?       ?       0.000000       23.33998 
1 1 1 15  6   9  o 166.636 13.044  33.852    5.2057  36.597    6.7962  29.956    8.0976  172.814 16.489  155.133 22.257  17.68066       27.69992 
1 1 1 15  6   10 o 451.521 23.545  250.266   25.577  272.198   52.126  243.311   29.354  459.540 47.676  443.831 27.531  15.70926       55.05366 
1 1 1 15  6   11 o 220.775 16.831  59.662    8.9031  60.535    13.481  58.987    11.857  220.372 25.828  218.252 22.840  2.119949       34.47837 
1 1 1 15  6   12 o 318.565 18.495  124.299   14.163  131.905   19.210  115.240   20.965  326.437 24.555  303.508 28.962  22.92941       37.97017 
1 1 1 15  6   13 o 216.186 14.688  57.128    7.6207  63.358    10.088  48.848    11.630  226.907 18.578  197.417 24.958  29.48973       31.11389 
1 1 1 15  6   14 o 154.193 17.467  29.431    6.3880  29.431    6.3880  0.0000    0.0000  154.193 17.467  ?       ?       0.000000       17.46747 
1 1 1 15  6   15 o 359.992 20.290  160.112   17.563  161.971   23.935  157.944   25.851  358.485 27.875  352.415 30.689  6.069824       41.45876 
1 1 1 15  6   16 o 188.032 14.451  43.430    6.5097  44.846    8.3194  41.193    10.454  190.105 18.355  180.145 24.687  9.959488       30.76229 
1 1 1 15  6   17 o 166.081 22.919  34.980    8.9447  0.0000    0.0000  34.980    8.9447  ?       ?       166.081 22.919  0.000000       22.91858 
1 1 1 15  6   18 o 94.744  14.730  11.252    3.2598  10.754    3.8549  12.503    6.1071  91.818  18.034  97.713  25.590  -5.895508      31.30623 
1 1 1 15  6   19 o 350.972 20.361  154.201   17.179  150.035   23.141  159.315   25.639  340.527 28.407  348.993 30.744  -8.465759      41.85865 
1 1 1 15  6   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  6   21 o 114.717 12.640  16.341    3.4426  16.284    4.0994  16.477    6.3411  113.790 15.310  111.473 24.253  2.316628       28.68161 
1 1 1 15  6   22 o 133.474 26.184  23.867    8.1361  0.0000    0.0000  23.867    8.1361  ?       ?       133.474 26.184  0.000000       26.18432 
1 1 1 15  6   23 o 78.057  32.976  3.5337    10.674  0.0000    0.0000  3.5337    10.674  ?       ?       78.057  32.976  0.000000       32.97575 
1 1 1 15  7   0  o 749.057 36.299  692.741   65.448  692.741   65.448  0.0000    0.0000  749.057 36.299  ?       ?       0.000000       36.29890 
1 1 1 15  7   1  o 119.243 10.049  17.313    2.8661  17.572    3.2291  16.352    6.2226  120.005 11.278  113.847 23.422  6.157928       25.99531 
1 1 1 15  7   2  o 463.724 21.144  261.996   23.609  261.073   37.061  262.626   30.628  459.690 33.627  462.805 27.536  -3.115479      43.46289 
1 1 1 15  7   3  o 583.386 34.958  420.662   49.010  0.0000    0.0000  420.662   49.010  ?       ?       583.386 34.958  0.000000       34.95803 
1 1 1 15  7   4  o 575.430 22.399  403.799   31.058  407.254   43.117  400.073   44.775  575.177 31.167  569.513 32.702  5.664246       45.17560 
1 1 1 15  7   5  o 372.021 17.631  168.390   15.790  170.959   24.126  166.464   20.885  372.910 26.980  368.741 23.584  4.168488       35.83488 
1 1 1 15  7   6  o 167.076 10.278  33.893    4.1259  28.131    6.2582  38.322    5.4873  151.223 17.462  177.424 12.899  -26.20134      21.70930 
1 1 1 15  7   7  o 439.232 31.190  238.788   32.859  238.788   32.859  0.0000    0.0000  439.232 31.190  ?       ?       0.000000       31.19019 
1 1 1 15  7   8  o 300.005 14.733  109.453   10.638  108.064   16.592  110.424   13.862  296.434 23.374  300.564 19.204  -4.129883      30.25121 
1 1 1 15  7   9  o 72.098  11.812  6.4604    1.9849  6.1750    2.3041  7.2816    3.9082  70.104  14.103  76.018  20.729  -5.914070      25.07131 
1 1 1 15  7   10 o 460.726 27.280  262.734   30.207  0.0000    0.0000  262.734   30.207  ?       ?       460.726 27.280  0.000000       27.27961 
1 1 1 15  7   11 o 141.125 13.103  24.383    4.4133  27.038    5.5776  19.938    7.2174  148.222 15.832  125.165 24.762  23.05681       29.39032 
1 1 1 15  7   12 o 193.685 13.912  45.841    6.4618  45.455    8.2466  46.455    10.400  192.082 17.993  193.060 22.750  -0.9779358     29.00540 
1 1 1 15  7   13 o 107.809 17.588  14.567    4.4201  14.567    4.4201  0.0000    0.0000  107.809 17.588  ?       ?       0.000000       17.58823 
1 1 1 15  7   14 o 88.007  14.602  9.6911    2.9938  12.798    3.5222  1.6021    5.6829  101.389 14.828  59.698  24.544  41.69040       28.67475 
1 1 1 15  7   15 o 146.191 13.043  26.245    4.5550  21.607    5.4675  36.769    8.2354  131.531 17.664  171.449 20.289  -39.91846      26.90089 
1 1 1 15  7   16 o 75.070  27.077  6.1422    6.2801  0.0000    0.0000  6.1422    6.2801  ?       ?       75.070  27.077  0.000000       27.07705 
1 1 1 15  7   17 o 324.351 19.907  130.990   15.513  127.687   20.246  135.688   24.143  316.382 26.757  323.054 31.349  -6.672363      41.21527 
1 1 1 15  7   18 o 57.722  14.778  4.2467    2.0679  2.7607    2.3164  10.081    4.5896  48.885  16.524  88.048  21.726  -39.16243      27.29590 
1 1 1 15  7   19 o 144.866 20.436  26.751    6.9489  26.751    6.9489  0.0000    0.0000  144.866 20.436  ?       ?       0.000000       20.43577 
1 1 1 15  7   20 o 31.302  12.679  0.5196    1.4893  1.0603    1.6152  -2.5469   3.8466  35.338  13.537  39.067  17.930  -3.728271      22.46572 
1 1 1 15  7   21 o 84.865  26.874  9.4394    6.1721  0.0000    0.0000  9.4394    6.1721  ?       ?       84.865  26.874  0.000000       26.87431 
1 1 1 15  7   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  7   23 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  8   0  o 181.331 10.123  39.882    4.4138  37.895    6.0839  42.090    6.4134  176.293 14.420  185.859 14.405  -9.565445      20.38274 
1 1 1 15  8   1  o 252.167 11.891  77.113    7.2188  66.515    11.718  83.594    9.1641  232.933 21.065  262.288 14.529  -29.35461      25.58963 
1 1 1 15  8   2  o 490.822 24.066  294.436   28.430  0.0000    0.0000  294.436   28.430  ?       ?       490.822 24.066  0.000000       24.06562 
1 1 1 15  8   3  o 680.699 30.139  569.629   49.406  565.981   77.234  572.155   64.279  669.256 48.122  677.871 39.448  -8.615173      62.22414 
1 1 1 15  8   4  o 414.874 19.296  209.691   19.274  197.175   29.322  219.213   25.576  399.479 30.637  422.872 25.166  -23.39258      39.64758 
1 1 1 15  8   5  o 364.052 18.278  161.466   16.013  161.318   24.112  161.583   21.419  361.716 27.825  362.842 24.597  -1.126312      37.13814 
1 1 1 15  8   6  o 504.275 37.311  317.871   45.102  317.871   45.102  0.0000    0.0000  504.275 37.311  ?       ?       0.000000       37.31070 
1 1 1 15  8   7  o 285.397 14.546  99.077    9.9897  100.839   11.952  94.993    18.196  287.480 17.301  276.692 27.608  10.78891       32.58078 
1 1 1 15  8   8  o 282.495 16.928  97.415    11.492  97.794    15.035  96.884    17.823  281.910 22.271  279.421 26.747  2.488220       34.80562 
1 1 1 15  8   9  o 353.905 22.667  154.137   19.265  0.0000    0.0000  154.137   19.265  ?       ?       353.905 22.667  0.000000       22.66735 
1 1 1 15  8   10 o 379.387 21.211  176.915   19.350  185.441   25.866  166.079   29.159  385.948 27.949  362.642 33.691  23.30511       43.77512 
1 1 1 15  8   11 o 476.102 25.725  281.212   29.459  300.159   39.939  258.605   43.626  486.978 34.188  447.467 40.833  39.51047       53.25574 
1 1 1 15  8   12 o 354.052 26.332  156.584   22.346  156.584   22.346  0.0000    0.0000  354.052 26.332  ?       ?       0.000000       26.33193 
1 1 1 15  8   13 o 82.087  14.979  8.4727    2.8592  10.550    3.3425  2.8067    5.5206  91.698  15.660  62.449  24.707  29.24886       29.25233 
1 1 1 15  8   14 o 307.106 18.268  116.360   13.483  111.344   17.133  124.520   21.853  298.065 24.012  312.582 29.300  -14.51730      37.88210 
1 1 1 15  8   15 o 289.699 30.101  107.942   20.746  0.0000    0.0000  107.942   20.746  ?       ?       289.699 30.101  0.000000       30.10128 
1 1 1 15  8   16 o 27.990  12.694  -1.0672   1.8554  -0.8337   2.0142  -2.3753   4.7679  30.220  13.505  45.216  20.442  -14.99513      24.50050 
1 1 1 15  8   17 o 254.120 18.205  80.366    11.095  79.323    13.870  82.220    18.490  250.132 23.233  250.000 31.320  0.1312866      38.99598 
1 1 1 15  8   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  8   19 o 241.473 19.043  73.409    11.012  75.882    13.059  67.323    20.486  243.611 22.457  216.378 40.709  27.23291       46.49260 
1 1 1 15  8   20 o 63.163  17.132  5.1415    2.6780  4.9524    3.1463  5.6389    5.1018  62.510  19.093  69.320  24.470  -6.810188      31.03749 
1 1 1 15  8   21 o 163.067 64.408  54.160    37.457  0.0000    0.0000  54.160    37.457  ?       ?       163.067 64.408  0.000000       64.40765 
1 1 1 15  8   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  9   0  o 871.874 34.754  938.955   73.008  889.106   126.433 963.892   89.423  826.476 63.860  878.636 42.280  -52.16028      76.58816 
1 1 1 15  9   1  o 801.354 41.656  802.026   80.313  789.488   160.125 806.240   92.834  751.260 90.079  798.851 48.362  -47.59094      102.2405 
1 1 1 15  9   2  o 621.952 33.215  478.106   49.693  511.062   95.981  466.037   58.084  623.542 64.698  611.048 39.587  12.49457       75.84791 
1 1 1 15  9   3  o 572.718 22.843  400.716   31.522  415.337   43.165  384.009   46.140  580.241 30.925  556.394 34.519  23.84680       46.34588 
1 1 1 15  9   4  o 342.405 19.545  143.132   16.090  145.683   21.264  139.717   24.609  344.037 25.789  335.525 30.721  8.512085       40.11037 
1 1 1 15  9   5  o 109.158 10.748  14.560    2.7957  14.560    2.7957  0.0000    0.0000  109.158 10.748  ?       ?       0.000000       10.74772 
1 1 1 15  9   6  o 271.698 16.476  90.044    10.757  88.143    13.878  92.906    17.023  267.793 21.651  273.909 26.056  -6.116302      33.87718 
1 1 1 15  9   7  o 298.472 15.740  108.580   11.302  104.378   15.908  112.862   16.059  291.079 22.820  302.925 22.111  -11.84576      31.77463 
1 1 1 15  9   8  o 191.792 23.290  45.780    10.563  0.0000    0.0000  45.780    10.563  ?       ?       191.792 23.290  0.000000       23.28999 
1 1 1 15  9   9  o 170.515 13.253  35.520    5.4131  36.286    6.6960  34.077    9.1963  171.830 16.337  164.814 23.801  7.016525       28.86848 
1 1 1 15  9   10 o 342.050 19.876  143.843   16.343  153.334   21.417  130.614   25.286  351.197 25.432  320.734 33.132  30.46341       41.76764 
1 1 1 15  9   11 o 265.367 21.315  87.208    13.541  87.208    13.541  0.0000    0.0000  265.367 21.315  ?       ?       0.000000       21.31521 
1 1 1 15  9   12 o 204.206 14.928  51.156    7.3089  49.722    9.0188  53.902    12.475  200.350 18.868  206.572 25.559  -6.222198      31.76927 
1 1 1 15  9   13 o 274.155 23.019  94.027    15.095  102.033   22.846  87.823    20.110  279.798 34.554  260.338 32.717  19.46085       47.58567 
1 1 1 15  9   14 o 93.668  26.469  11.367    6.2492  0.0000    0.0000  11.367    6.2492  ?       ?       93.668  26.469  0.000000       26.46898 
1 1 1 15  9   15 o 73.058  15.740  6.7975    2.6942  6.5854    3.0516  7.5473    5.7375  71.690  17.731  78.601  25.996  -6.911095      31.46674 
1 1 1 15  9   16 o 273.980 18.058  93.302    11.878  92.029    14.878  95.540    19.726  269.671 23.074  270.100 30.800  -0.4291992     38.48388 
1 1 1 15  9   17 o 112.496 28.816  17.003    7.8600  17.003    7.8600  0.0000    0.0000  112.496 28.816  ?       ?       0.000000       28.81572 
1 1 1 15  9   18 o 50.202  16.303  3.0396    2.2612  0.9865    2.5797  9.8478    4.6977  41.320  16.705  86.547  22.333  -45.22635      27.88970 
1 1 1 15  9   19 o 210.264 21.292  56.551    10.659  57.479    11.023  43.172    41.856  211.666 21.886  155.422 65.460  56.24393       69.02172 
1 1 1 15  9   20 o 80.830  36.747  -3.5506   15.666  0.0000    0.0000  -3.5506   15.666  ?       ?       80.830  36.747  0.000000       36.74654 
1 1 1 15  9   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  10  0  o 836.474 36.972  869.062   74.479  909.800   94.195  801.110   121.654 849.324 46.111  780.387 65.165  68.93634       79.82915 
1 1 1 15  10  1  o 323.628 27.723  129.315   21.452  0.0000    0.0000  129.315   21.452  ?       ?       323.628 27.723  0.000000       27.72305 
1 1 1 15  10  2  o 320.438 16.937  125.055   13.056  123.567   15.623  128.501   23.774  317.874 20.467  321.559 31.009  -3.684723      37.15402 
1 1 1 15  10  3  o 79.705  15.081  7.9602    2.7957  6.9696    3.3719  10.139    5.0007  74.261  18.795  89.431  23.024  -15.17072      29.72146 
1 1 1 15  10  4  o 246.393 21.263  74.633    12.525  74.633    12.525  0.0000    0.0000  246.393 21.263  ?       ?       0.000000       21.26342 
1 1 1 15  10  5  o 122.249 11.578  18.266    3.3764  16.957    3.9057  22.137    6.7169  117.385 14.061  132.933 21.676  -15.54838      25.83693 
1 1 1 15  10  6  o 162.656 13.948  32.353    5.4246  33.843    6.6572  29.409    9.3578  165.910 16.854  152.468 26.377  13.44209       31.30156 
1 1 1 15  10  7  o 214.863 24.967  57.578    12.710  0.0000    0.0000  57.578    12.710  ?       ?       214.863 24.967  0.000000       24.96701 
1 1 1 15  10  8  o 465.782 25.904  268.976   29.014  262.298   38.101  278.195   44.766  455.085 34.946  465.253 40.250  -10.16788      53.30338 
1 1 1 15  10  9  o 471.800 25.937  276.681   29.429  283.710   38.637  266.967   45.418  472.897 34.070  453.044 42.004  19.85324       54.08410 
1 1 1 15  10  10 o 554.656 40.145  399.812   53.393  399.812   53.393  0.0000    0.0000  554.656 40.145  ?       ?       0.000000       40.14478 
1 1 1 15  10  11 o 397.209 23.117  196.236   22.073  213.947   28.831  171.153   34.310  411.244 29.229  360.405 40.111  50.83817       49.63100 
1 1 1 15  10  12 o 305.669 19.592  115.699   14.382  110.755   17.380  126.435   25.613  296.966 24.459  311.618 34.629  -14.65201      42.39580 
1 1 1 15  10  13 o 290.103 33.143  109.695   22.797  0.0000    0.0000  109.695   22.797  ?       ?       290.103 33.143  0.000000       33.14328 
1 1 1 15  10  14 o 75.622  16.228  7.2899    2.8741  7.9396    3.3140  5.3185    5.7729  78.718  17.851  70.821  25.900  7.897224       31.45545 
1 1 1 15  10  15 o 94.006  15.182  11.121    3.3282  11.862    3.8576  8.9616    6.5824  96.669  17.158  84.677  27.837  11.99173       32.69965 
1 1 1 15  10  16 o 97.524  18.729  12.204    4.2494  12.204    4.2494  0.0000    0.0000  97.524  18.729  ?       ?       0.000000       18.72902 
1 1 1 15  10  17 o 159.180 25.755  33.289    9.5599  33.289    9.5599  0.0000    0.0000  159.180 25.755  ?       ?       0.000000       25.75544 
1 1 1 15  10  18 o 212.587 16.816  56.589    8.5605  47.850    10.610  72.890    14.491  192.199 23.343  235.997 25.856  -43.79805      34.83460 
1 1 1 15  10  19 o 126.732 27.862  21.904    8.2919  0.0000    0.0000  21.904    8.2919  ?       ?       126.732 27.862  0.000000       27.86154 
1 1 1 15  10  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  11  0  o 498.718 29.944  307.297   35.887  0.0000    0.0000  307.297   35.887  ?       ?       498.718 29.944  0.000000       29.94361 
1 1 1 15  11  1  o 473.729 21.573  274.416   24.608  274.072   37.633  274.674   32.526  469.261 33.437  471.642 28.701  -2.381317      44.06556 
1 1 1 15  11  2  o 324.263 18.731  128.454   14.601  112.346   17.245  169.252   27.445  302.032 23.843  368.792 31.114  -66.76013      39.19922 
1 1 1 15  11  3  o 212.126 20.284  55.400    10.262  55.400    10.262  0.0000    0.0000  212.126 20.284  ?       ?       0.000000       20.28402 
1 1 1 15  11  4  o 778.055 40.594  767.619   75.989  795.319   104.324 736.313   110.907 775.404 56.108  737.887 62.855  37.51685       84.25473 
1 1 1 15  11  5  o 230.040 12.821  64.408    7.0925  68.457    8.5726  55.624    12.627  236.820 15.072  211.122 25.275  25.69699       29.42746 
1 1 1 15  11  6  o 401.864 39.175  206.897   37.525  0.0000    0.0000  206.897   37.525  ?       ?       401.864 39.175  0.000000       39.17490 
1 1 1 15  11  7  o 218.168 15.197  58.230    7.9544  53.641    9.9631  66.298    13.210  208.305 20.059  230.676 24.075  -22.37108      31.33626 
1 1 1 15  11  8  o 263.187 13.988  84.530    8.8563  88.992    10.354  72.367    17.096  269.624 15.978  238.599 30.365  31.02501       34.31248 
1 1 1 15  11  9  o 437.695 32.456  243.779   34.052  243.779   34.052  0.0000    0.0000  437.695 32.456  ?       ?       0.000000       32.45573 
1 1 1 15  11  10 o 152.423 13.719  28.545    4.9944  29.960    6.1443  25.789    8.5745  155.567 16.617  141.637 26.035  13.93022       30.88547 
1 1 1 15  11  11 o 363.640 21.418  164.427   18.720  161.892   23.779  168.559   30.359  357.296 27.785  359.330 35.457  -2.034027      45.04708 
1 1 1 15  11  12 o 225.232 31.134  66.015    16.477  0.0000    0.0000  66.015    16.477  ?       ?       225.232 31.134  0.000000       31.13399 
1 1 1 15  11  13 o 370.461 22.458  172.193   19.992  170.456   25.426  175.007   32.357  363.907 29.185  361.555 37.619  2.352142       47.61219 
1 1 1 15  11  14 o 119.393 14.736  17.755    4.1575  17.298    4.8991  18.932    7.8595  116.977 17.917  119.417 27.786  -2.439697      33.06168 
1 1 1 15  11  15 o 157.938 18.304  31.391    6.8503  31.391    6.8503  0.0000    0.0000  157.938 18.304  ?       ?       0.000000       18.30403 
1 1 1 15  11  16 o 152.482 14.824  28.945    5.3884  28.895    6.5797  29.046    9.3893  151.133 18.413  147.719 27.335  3.414444       32.95759 
1 1 1 15  11  17 o 127.011 26.932  21.698    8.0017  21.698    8.0017  0.0000    0.0000  127.011 26.932  ?       ?       0.000000       26.93180 
1 1 1 15  11  18 o 184.393 29.031  46.019    12.497  0.0000    0.0000  46.019    12.497  ?       ?       184.393 29.031  0.000000       29.03096 
1 1 1 15  11  19 o 180.288 26.263  43.494    11.095  0.0000    0.0000  43.494    11.095  ?       ?       180.288 26.263  0.000000       26.26283 
1 1 1 15  12  0  o 185.181 13.119  41.787    5.8271  42.844    7.2074  39.792    9.9014  187.080 16.115  178.807 23.505  8.272339       28.49882 
1 1 1 15  12  1  o 388.314 17.966  184.031   16.797  194.447   21.371  167.199   27.166  398.007 22.331  366.104 31.028  31.90228       38.22829 
1 1 1 15  12  2  o 248.546 22.876  76.332    13.573  76.332    13.573  0.0000    0.0000  248.546 22.876  ?       ?       0.000000       22.87634 
1 1 1 15  12  3  f 582.782 29.388  422.213   41.214  431.634   61.999  414.753   55.168  578.440 44.744  570.397 40.322  8.042969       60.23178 
1 1 1 15  12  4  o 276.195 16.135  93.212    10.712  92.157    12.821  95.653    19.495  273.856 19.520  275.901 29.737  -2.045074      35.57102 
1 1 1 15  12  5  o 646.202 57.463  568.264   88.713  0.0000    0.0000  568.264   88.713  ?       ?       646.202 57.463  0.000000       57.46253 
1 1 1 15  12  6  o 607.415 31.308  464.018   45.757  451.562   61.298  479.692   68.764  588.413 43.457  602.028 47.701  -13.61438      64.52828 
1 1 1 15  12  7  o 343.668 20.292  145.649   16.761  145.985   21.598  145.142   26.576  341.596 26.393  337.293 33.061  4.302795       42.30397 
1 1 1 15  12  8  o 291.343 17.909  104.460   12.536  104.460   12.536  0.0000    0.0000  291.343 17.909  ?       ?       0.000000       17.90949 
1 1 1 15  12  9  o 495.101 27.723  309.270   33.005  309.270   33.005  0.0000    0.0000  495.101 27.723  ?       ?       0.000000       27.72287 
1 1 1 15  12  10 o 325.254 20.234  131.324   15.810  124.827   20.112  141.832   25.579  313.843 26.800  331.154 32.408  -17.31125      42.05418 
1 1 1 15  12  11 o 327.335 34.873  140.887   27.135  0.0000    0.0000  140.887   27.135  ?       ?       327.335 34.873  0.000000       34.87260 
1 1 1 15  12  12 o 253.624 17.465  79.731    10.628  74.758    13.154  89.083    18.040  243.398 22.645  262.427 28.954  -19.02834      36.75764 
1 1 1 15  12  13 o 278.666 18.427  96.719    12.327  90.641    15.426  107.458   20.506  266.774 24.215  286.748 30.068  -19.97366      38.60606 
1 1 1 15  12  14 o 63.214  20.439  4.9055    3.5561  4.9055    3.5561  0.0000    0.0000  63.214  20.439  ?       ?       0.000000       20.43886 
1 1 1 15  12  15 o 324.677 21.689  133.928   16.903  127.844   20.664  146.230   29.386  312.370 27.688  323.051 38.430  -10.68069      47.36580 
1 1 1 15  12  16 f 84.004  15.650  9.0121    3.0572  9.2218    3.8555  8.6571    5.0176  84.069  19.391  81.194  23.957  2.874321       30.82131 
1 1 1 15  12  17 o 224.282 29.634  68.056    15.654  0.0000    0.0000  68.056    15.654  ?       ?       224.282 29.634  0.000000       29.63425 
1 1 1 15  12  18 o 152.829 26.127  31.402    9.2937  0.0000    0.0000  31.402    9.2937  ?       ?       152.829 26.127  0.000000       26.12654 
1 1 1 15  13  0  o 403.010 21.741  199.497   21.075  195.171   28.406  204.795   31.432  395.558 29.969  404.119 32.491  -8.561615      44.20162 
1 1 1 15  13  1  o 270.680 24.285  90.835    15.702  90.835    15.702  0.0000    0.0000  270.680 24.285  ?       ?       0.000000       24.28545 
1 1 1 15  13  2  o 569.735 29.373  404.593   40.266  419.603   58.099  390.719   55.856  570.599 42.480  550.634 42.342  19.96478       59.97876 
1 1 1 15  13  3  o 183.568 14.925  41.276    6.5572  37.377    8.6943  46.421    9.9859  173.297 21.223  193.251 21.783  -19.95457      30.41225 
1 1 1 15  13  4  o 145.900 21.677  26.711    7.4037  0.0000    0.0000  26.711    7.4037  ?       ?       145.900 21.677  0.000000       21.67708 
1 1 1 15  13  5  f 68.316  13.580  5.8757    2.1608  5.9455    3.6624  5.8385    2.6762  69.047  20.492  67.813  16.505  1.234062       26.31205 
1 1 1 15  13  6  o 575.239 27.827  415.056   38.531  416.986   47.259  411.229   66.545  570.921 34.447  549.371 50.746  21.54968       61.33345 
1 1 1 15  13  7  o 299.823 19.432  111.109   13.990  125.334   18.259  90.887    21.771  316.589 24.069  264.150 34.999  52.43839       42.47646 
1 1 1 15  13  8  o 272.029 23.359  92.755    15.193  92.755    15.193  0.0000    0.0000  272.029 23.359  ?       ?       0.000000       23.35919 
1 1 1 15  13  9  o 77.092  22.074  7.5789    4.3177  7.1055    4.3515  37.719    34.722  74.988  22.357  164.451 62.819  -89.46339      66.67913 
1 1 1 15  13  10 o 99.984  24.770  13.050    5.9479  0.0000    0.0000  13.050    5.9479  ?       ?       99.984  24.770  0.000000       24.76959 
1 1 1 15  13  11 o 276.594 22.628  96.498    14.978  101.758   22.528  92.331    20.053  276.577 34.486  264.999 31.990  11.57837       47.03861 
1 1 1 15  13  12 o 235.371 17.513  68.945    9.8801  73.395    12.723  62.186    15.681  240.780 22.135  216.844 30.820  23.93520       37.94514 
1 1 1 15  13  13 f 133.455 15.194  22.229    4.8083  23.182    6.0402  20.581    7.9446  135.105 19.046  124.188 27.248  10.91710       33.24485 
1 1 1 15  13  14 o 74.041  17.851  7.1013    3.1535  7.1013    3.1535  0.0000    0.0000  74.041  17.851  ?       ?       0.000000       17.85133 
1 1 1 15  13  15 o 179.944 15.063  40.353    6.4839  38.534    8.3381  43.135    10.313  173.642 20.271  181.866 24.078  -8.224121      31.47487 
1 1 1 15  13  16 o 185.364 27.344  46.038    11.870  0.0000    0.0000  46.038    11.870  ?       ?       185.364 27.344  0.000000       27.34450 
1 1 1 15  13  17 o 103.318 27.166  14.675    6.8646  0.0000    0.0000  14.675    6.8646  ?       ?       103.318 27.166  0.000000       27.16555 
1 1 1 15  14  0  o 463.919 34.639  272.490   38.516  272.490   38.516  0.0000    0.0000  463.919 34.639  ?       ?       0.000000       34.63869 
1 1 1 15  14  1  o 512.271 26.242  325.939   32.347  325.256   37.716  327.839   62.902  509.030 30.835  492.535 53.771  16.49503       61.98521 
1 1 1 15  14  2  o 239.016 14.635  69.818    8.4046  73.085    10.377  63.588    14.328  243.876 17.747  224.751 26.943  19.12497       32.26244 
1 1 1 15  14  3  o 257.317 26.579  83.182    16.274  0.0000    0.0000  83.182    16.274  ?       ?       257.317 26.579  0.000000       26.57857 
1 1 1 15  14  4  o 316.554 23.844  124.867   18.089  123.024   27.122  126.342   24.276  307.456 37.302  314.337 32.455  -6.880859      49.44437 
1 1 1 15  14  5  o 453.164 21.762  254.518   23.739  273.934   29.092  215.833   41.066  467.684 25.867  402.423 42.931  65.26056       50.12121 
1 1 1 15  14  6  o 219.416 16.764  59.366    8.8129  57.553    11.921  61.551    13.087  213.880 23.472  220.678 25.005  -6.798508      34.29509 
1 1 1 15  14  7  o 273.691 25.161  94.604    16.439  94.604    16.439  0.0000    0.0000  273.691 25.161  ?       ?       0.000000       25.16119 
1 1 1 15  14  8  o 52.046  17.052  3.2111    2.4710  3.0536    4.5264  3.2780    2.9492  59.020  22.647  53.944  18.634  5.076080       29.32805 
1 1 1 15  14  9  o 204.671 13.890  51.494    6.8225  59.414    9.1744  41.695    10.205  218.797 17.514  180.776 23.972  38.02115       29.68867 
1 1 1 15  14  10 o 143.927 21.314  26.395    7.1827  0.0000    0.0000  26.395    7.1827  ?       ?       143.927 21.314  0.000000       21.31444 
1 1 1 15  14  11 o 417.489 25.073  222.658   25.155  228.641   33.563  214.989   37.997  413.884 33.885  393.334 40.596  20.54974       52.87998 
1 1 1 15  14  12 o 128.185 17.690  20.786    5.3288  16.471    8.1134  24.059    7.0668  110.177 29.792  136.422 22.221  -26.24433      37.16644 
1 1 1 15  14  13 o 166.894 20.217  35.539    7.9801  35.539    7.9801  0.0000    0.0000  166.894 20.217  ?       ?       0.000000       20.21709 
1 1 1 15  14  14 o 289.125 19.395  105.719   13.460  106.856   17.853  104.221   20.489  285.454 26.197  277.498 31.118  7.956421       40.67698 
1 1 1 15  14  15 o 72.652  25.096  6.4930    5.3490  0.0000    0.0000  6.4930    5.3490  ?       ?       72.652  25.096  0.000000       25.09566 
1 1 1 15  14  16 o 102.323 25.105  14.215    6.1544  0.0000    0.0000  14.215    6.1544  ?       ?       102.323 25.105  0.000000       25.10533 
1 1 1 15  15  0  o 133.498 15.515  22.018    4.9073  21.971    7.3169  22.057    6.6159  131.395 23.948  132.282 21.450  -0.8872681     32.14985 
1 1 1 15  15  1  o 416.415 21.257  214.147   21.300  216.101   26.121  210.269   36.797  415.932 26.145  402.650 38.315  13.28201       46.38483 
1 1 1 15  15  2  o 391.177 26.365  191.749   24.754  235.298   45.229  173.127   29.577  419.192 45.416  367.361 33.724  51.83124       56.56802 
1 1 1 15  15  3  o 130.428 10.770  20.798    3.3612  8.5742    8.1301  23.318    3.6914  87.043  30.875  138.092 11.168  -51.04930      32.83293 
1 1 1 15  15  4  o 433.829 23.737  235.075   24.767  248.503   35.892  222.869   34.220  438.360 34.184  414.781 34.484  23.57883       48.55643 
1 1 1 15  15  5  o 52.330  17.670  3.1534    2.6488  5.4491    5.7229  2.5275    2.9881  71.343  25.833  50.554  18.610  20.78923       31.83770 
1 1 1 15  15  6  o 202.007 24.221  51.764    11.577  51.764    11.577  0.0000    0.0000  202.007 24.221  ?       ?       0.000000       24.22085 
1 1 1 15  15  7  o 47.155  16.436  2.4564    2.2968  -2.6704   5.4820  3.5480    2.5296  48.490  21.922  54.092  17.214  -5.602119      27.87234 
1 1 1 15  15  8  o 428.199 24.639  232.230   25.364  250.007   34.406  211.069   37.538  436.500 32.891  393.447 40.078  43.05258       51.84613 
1 1 1 15  15  9  o 171.208 22.537  37.422    9.0892  0.0000    0.0000  37.422    9.0892  ?       ?       171.208 22.537  0.000000       22.53650 
1 1 1 15  15  10 o 338.821 16.282  142.265   13.280  153.397   16.277  120.103   22.966  350.017 19.337  300.194 32.191  49.82288       37.55209 
1 1 1 15  15  11 o 29.279  12.580  -0.0899   1.6002  1.9725    4.0934  -0.4620   1.7386  52.974  21.172  29.004  12.775  23.96983       24.72742 
1 1 1 15  15  12 o 387.565 32.264  203.111   29.916  203.111   29.916  0.0000    0.0000  387.565 32.264  ?       ?       0.000000       32.26448 
1 1 1 15  15  13 o 137.460 15.111  23.685    4.9323  21.696    6.3643  26.676    7.8045  129.264 21.122  142.533 23.499  -13.26892      31.59659 
1 1 1 15  15  14 o 304.965 33.174  129.355   24.032  0.0000    0.0000  129.355   24.032  ?       ?       304.965 33.174  0.000000       33.17435 
1 1 1 15  15  15 o 153.670 26.256  31.822    9.3913  0.0000    0.0000  31.822    9.3913  ?       ?       153.670 26.256  0.000000       26.25589 
1 1 1 15  16  0  o 191.411 17.054  45.229    7.7985  42.991    11.354  47.228    10.730  183.797 26.340  193.792 23.407  -9.995255      35.23788 
1 1 1 15  16  1  o 343.285 19.711  145.726   16.268  148.352   20.454  141.207   26.836  344.016 24.794  330.209 34.155  13.80707       42.20538 
1 1 1 15  16  2  f 352.351 24.765  155.890   20.932  0.0000    0.0000  155.890   20.932  ?       ?       352.351 24.765  0.000000       24.76455 
1 1 1 15  16  3  o 75.713  19.578  7.3453    3.6050  11.110    7.0660  6.0205    4.1915  93.237  28.638  69.947  22.146  23.29071       36.20200 
1 1 1 15  16  4  o 59.565  18.053  4.4076    2.8204  9.5487    5.8975  2.8832    3.2114  86.469  26.084  53.070  19.331  33.39864       32.46656 
1 1 1 15  16  5  o 262.543 20.598  86.133    12.952  86.133    12.952  0.0000    0.0000  262.543 20.598  ?       ?       0.000000       20.59832 
1 1 1 15  16  6  o 206.813 16.521  53.000    8.1803  58.383    11.914  48.198    11.252  214.456 23.389  194.154 24.554  20.30179       33.91069 
1 1 1 15  16  7  o 393.546 23.374  195.852   22.108  201.237   30.243  189.673   32.398  391.018 32.325  375.723 36.163  15.29486       48.50465 
1 1 1 15  16  8  o 240.355 26.681  74.865    15.222  0.0000    0.0000  74.865    15.222  ?       ?       240.355 26.681  0.000000       26.68089 
1 1 1 15  16  9  o 150.190 15.744  28.167    5.6240  25.499    9.2757  29.719    7.0722  137.725 28.824  152.966 19.600  -15.24168      34.85651 
1 1 1 15  16  10 o 199.671 16.868  49.907    8.0551  53.373    11.890  46.965    10.951  202.497 24.840  190.026 24.436  12.47009       34.84480 
1 1 1 15  16  11 o 170.575 21.585  37.470    8.6902  37.470    8.6902  0.0000    0.0000  170.575 21.585  ?       ?       0.000000       21.58511 
1 1 1 15  16  12 o 80.420  14.554  8.2384    2.7216  10.326    4.4980  7.0326    3.4184  88.376  21.327  73.343  19.115  15.03316       28.63972 
1 1 1 15  16  13 o 156.804 26.356  33.070    9.6237  37.757    11.576  22.578    17.318  165.334 30.109  122.155 44.829  43.17844       54.00190 
1 1 1 15  16  14 o 111.679 43.706  17.124    17.110  0.0000    0.0000  17.124    17.110  ?       ?       111.679 43.706  0.000000       43.70571 
1 1 1 15  17  0  o 137.688 17.809  23.689    5.7814  13.515    9.7891  29.139    7.1643  103.344 33.945  152.328 19.961  -48.98397      39.37908 
1 1 1 15  17  1  o 566.709 56.569  468.352   76.364  0.0000    0.0000  468.352   76.364  ?       ?       566.709 56.569  0.000000       56.56945 
1 1 1 15  17  2  o 250.913 14.780  77.360    8.9133  70.520    16.057  80.407    10.716  233.706 29.086  254.925 17.518  -21.21886      33.95435 
1 1 1 15  17  3  o 169.454 15.225  35.498    6.1624  36.905    8.7259  34.098    8.7040  170.824 21.643  163.765 22.618  7.058441       31.30523 
1 1 1 15  17  4  o 337.131 23.245  143.384   18.803  143.384   18.803  0.0000    0.0000  337.131 23.245  ?       ?       0.000000       23.24452 
1 1 1 15  17  5  o 67.111  18.051  5.7705    2.9881  11.919    6.9112  4.3570    3.3138  95.294  28.116  60.165  19.750  35.12842       34.35934 
1 1 1 15  17  6  o 441.376 23.120  246.755   24.551  255.655   30.910  231.543   40.409  443.363 29.037  406.822 41.734  36.54132       50.84132 
1 1 1 15  17  7  o 41.145  16.373  1.1410    2.4377  0.0000    0.0000  1.1410    2.4377  ?       ?       41.145  16.373  0.000000       16.37316 
1 1 1 15  17  8  o 135.089 17.960  23.121    5.7126  11.513    12.997  25.901    6.3598  99.812  38.356  142.747 18.920  -42.93517      42.76885 
1 1 1 15  17  9  o 247.954 17.820  77.192    10.596  71.821    14.928  82.646    15.043  233.464 26.981  252.006 25.057  -18.54173      36.82141 
1 1 1 15  17  10 o 159.792 23.912  33.473    8.9415  33.473    8.9415  0.0000    0.0000  159.792 23.912  ?       ?       0.000000       23.91203 
1 1 1 15  17  11 o 155.575 14.951  30.316    5.5465  27.529    8.4171  32.455    7.3738  143.581 25.201  159.018 19.623  -15.43741      31.93989 
1 1 1 15  17  12 o 213.076 15.427  56.852    7.8823  59.545    11.397  54.382    10.914  213.961 22.394  204.329 22.496  9.631821       31.74196 
1 1 1 15  18  0  f 160.800 14.259  31.893    5.4783  0.0000    0.0000  31.893    5.4783  ?       ?       160.800 14.259  0.000000       14.25938 
1 1 1 15  18  1  f 362.469 21.026  164.253   18.321  175.551   23.954  148.328   28.439  370.741 26.947  333.715 35.860  37.02557       44.85604 
1 1 1 15  18  2  o 119.045 18.184  17.914    5.0607  8.2475    10.389  20.921    5.7947  89.740  34.341  128.514 19.270  -38.77340      39.37862 
1 1 1 15  18  3  o 406.479 27.448  212.641   26.778  212.641   26.778  0.0000    0.0000  406.479 27.448  ?       ?       0.000000       27.44803 
1 1 1 15  18  4  o 187.508 16.081  43.707    7.2094  49.334    11.398  39.954    9.3079  195.672 24.675  176.878 22.291  18.79437       33.25312 
1 1 1 15  18  5  o 186.749 16.081  43.429    7.1797  48.526    11.079  39.738    9.4273  193.924 24.188  175.925 22.727  17.99850       33.18953 
1 1 1 15  18  6  o 297.278 25.202  114.300   17.917  0.0000    0.0000  114.300   17.917  ?       ?       297.278 25.202  0.000000       25.20183 
1 1 1 15  18  7  o 122.912 14.661  18.912    4.2648  15.471    6.7036  21.251    5.5278  107.253 26.133  129.211 18.226  -21.95822      31.86083 
1 1 1 15  18  8  o 122.104 14.247  18.653    4.1209  15.196    5.8147  22.141    5.8409  107.078 23.167  131.537 18.938  -24.45938      29.92280 
1 1 1 15  18  9  o 111.693 26.654  16.971    7.0869  16.971    7.0869  0.0000    0.0000  111.693 26.654  ?       ?       0.000000       26.65376 
1 1 1 15  18  10 o 205.737 16.236  53.199    7.9991  48.049    11.807  57.568    10.875  189.420 26.546  210.917 21.666  -21.49689      34.26456 
1 1 1 15  18  11 o 165.642 15.336  34.459    6.0633  36.729    9.6682  32.988    7.7844  166.108 24.873  159.559 20.695  6.548996       32.35667 
1 1 1 15  19  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  19  1  o 57.766  19.106  3.9908    3.0993  -2.9127   11.563  4.5252    3.2170  72.155  32.293  60.729  19.422  11.42661       37.68320 
1 1 1 15  19  2  o 438.900 30.623  253.390   32.245  253.390   32.245  0.0000    0.0000  438.900 30.623  ?       ?       0.000000       30.62330 
1 1 1 15  19  3  o 163.831 17.130  33.654    6.6754  32.822    11.375  34.091    8.2444  155.403 31.400  163.236 21.438  -7.832733      38.01985 
1 1 1 15  19  4  f 43.541  17.854  0.9155    2.9973  -2.7857   10.650  1.2338    3.1236  68.727  30.857  45.460  18.380  23.26623       35.91665 
1 1 1 15  19  5  o 200.881 24.597  52.573    11.680  0.0000    0.0000  52.573    11.680  ?       ?       200.881 24.597  0.000000       24.59691 
1 1 1 15  19  6  o 107.720 16.247  14.726    4.0941  16.453    7.8507  14.081    4.7982  109.461 29.178  104.129 19.810  5.331772       35.26768 
1 1 1 15  19  7  o 144.813 15.730  26.361    5.4110  30.677    9.3152  24.163    6.6476  151.350 26.456  136.579 20.818  14.77061       33.66459 
1 1 1 15  19  8  o 123.412 24.513  20.410    7.0460  20.410    7.0460  0.0000    0.0000  123.412 24.513  ?       ?       0.000000       24.51295 
1 1 1 15  19  9  o 206.835 16.547  53.893    8.1937  57.146    12.644  51.538    10.759  207.085 25.852  198.567 22.859  8.517593       34.50829 
1 1 1 15  20  0  o 182.371 17.860  41.740    7.7630  53.755    13.211  35.402    9.5942  202.155 27.804  164.891 24.874  37.26442       37.30634 
1 1 1 15  20  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  20  2  o 135.536 19.813  23.530    6.2916  36.581    14.764  20.634    6.9547  158.916 38.820  125.186 23.883  33.73022       45.57806 
1 1 1 15  20  3  o 157.946 18.235  31.605    6.8257  41.916    13.264  27.890    7.9607  174.124 32.754  146.090 23.357  28.03329       40.22941 
1 1 1 15  20  4  o 42.125  17.866  0.2734    3.1535  0.0000    0.0000  0.2734    3.1535  ?       ?       42.125  17.866  0.000000       17.86560 
1 1 1 15  20  5  o 107.666 17.700  14.868    4.4409  9.1576    8.5950  16.948    5.1870  86.590  31.613  114.460 19.467  -27.86935      37.12584 
1 1 1 15  20  6  o 127.234 17.393  20.654    5.2030  21.520    9.3750  20.269    6.2547  123.390 31.399  124.279 21.632  -0.8892746     38.12863 
1 1 1 15  20  7  o 79.844  29.512  7.5685    7.5277  7.5685    7.5277  0.0000    0.0000  79.844  29.512  ?       ?       0.000000       29.51163 
1 1 1 15  21  0  o 107.462 40.005  15.019    13.878  15.019    13.878  0.0000    0.0000  107.462 40.005  ?       ?       0.000000       40.00467 
1 1 1 15  21  1  f 219.229 20.350  61.251    10.648  58.781    18.061  62.567    13.182  202.017 38.436  218.425 25.475  -16.40866      46.11219 
1 1 1 15  21  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  21  3  o 67.738  21.483  5.8402    3.9428  0.0000    0.0000  5.8402    3.9428  ?       ?       67.738  21.483  0.000000       21.48290 
1 1 1 15  21  4  o 250.387 19.888  80.138    11.924  75.106    18.622  83.635    15.523  230.199 34.575  251.035 25.989  -20.83659      43.25302 
1 1 1 15  21  5  o 77.175  19.752  7.8579    3.6953  5.4535    8.2516  8.4610    4.1329  75.769  30.133  79.841  21.119  -4.071548      36.79704 
1 1 1 15  21  6  o 186.869 32.294  49.094    14.043  49.094    14.043  0.0000    0.0000  186.869 32.294  ?       ?       0.000000       32.29420 
1 1 1 15  22  0  o 227.941 13.707  64.422    7.5079  63.519    12.640  64.913    9.3327  220.388 24.151  227.138 17.146  -6.749969      29.61849 
1 1 1 15  22  1  o 153.484 18.266  30.057    6.6359  23.787    12.229  32.674    7.9002  126.707 37.404  158.719 21.142  -32.01212      42.96618 
1 1 1 15  22  2  o 72.424  22.754  6.8070    4.4327  0.0000    0.0000  6.8070    4.4327  ?       ?       72.424  22.754  0.000000       22.75394 
1 1 1 15  22  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 15  23  0  o 193.398 19.662  48.028    9.0527  40.600    15.310  52.021    11.225  163.814 39.231  198.627 23.887  -34.81316      45.93106 
1 1 1 15  23  1  o 164.323 23.118  35.594    8.9179  0.0000    0.0000  35.594    8.9179  ?       ?       164.323 23.118  0.000000       23.11763 
1 1 1 16  -24 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -24 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -23 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -22 0  o 169.307 38.590  40.368    15.422  0.0000    0.0000  40.368    15.422  ?       ?       169.307 38.590  0.000000       38.59013 
1 1 1 16  -22 1  o 198.070 25.134  50.607    11.748  0.0000    0.0000  50.607    11.748  ?       ?       198.070 25.134  0.000000       25.13391 
1 1 1 16  -22 2  o 174.512 16.833  37.956    7.0042  27.777    10.719  45.539    9.2526  143.335 31.808  189.933 20.503  -46.59755      37.84320 
1 1 1 16  -22 3  f 261.594 15.437  84.463    9.7060  86.566    15.150  82.998    12.641  260.674 24.355  257.157 20.531  3.517670       31.85483 
1 1 1 16  -22 4  o 267.196 18.719  88.945    11.999  112.278   15.945  58.474    18.220  298.484 22.287  206.436 37.957  92.04794       44.01680 
1 1 1 16  -22 5  o 171.840 22.793  37.629    9.2232  33.806    10.856  47.549    17.487  160.139 29.153  184.422 40.396  -24.28323      49.81731 
1 1 1 16  -22 6  o 278.557 18.702  96.544    12.504  85.252    18.483  106.075   16.980  255.428 30.579  288.995 24.570  -33.56705      39.22686 
1 1 1 16  -22 7  o 118.191 27.272  18.447    7.6236  6.8747    14.642  22.751    8.9296  96.260  39.466  130.924 29.014  -34.66411      48.98310 
1 1 1 16  -22 8  o 118.432 31.635  18.833    9.2166  0.0000    0.0000  18.833    9.2166  ?       ?       118.432 31.635  0.000000       31.63542 
1 1 1 16  -22 9  f 236.368 16.434  69.110    9.3195  69.164    13.516  69.062    12.867  233.157 24.371  233.574 23.121  -0.4171448     33.59390 
1 1 1 16  -22 10 o 75.476  27.406  6.2421    6.4474  11.187    8.5054  -0.4383   9.8856  94.441  31.662  70.904  30.864  23.53672       44.21568 
1 1 1 16  -22 11 o 306.118 24.286  118.771   17.801  118.771   17.801  0.0000    0.0000  306.118 24.286  ?       ?       0.000000       24.28607 
1 1 1 16  -22 12 o 207.103 17.971  53.411    8.8967  70.567    11.988  32.376    13.274  236.931 21.180  153.523 36.376  83.40793       42.09253 
1 1 1 16  -22 13 f 98.319  26.815  12.724    6.5395  13.309    8.9423  12.052    9.5880  101.153 32.384  98.135  33.610  3.017456       46.67300 
1 1 1 16  -22 14 o 211.487 30.059  58.688    14.916  0.0000    0.0000  58.688    14.916  ?       ?       211.487 30.059  0.000000       30.05878 
1 1 1 16  -22 15 o 262.243 15.580  84.913    9.8197  98.901    13.330  68.316    14.520  281.233 19.759  230.174 26.620  51.05830       33.15177 
1 1 1 16  -22 16 o 150.129 20.624  28.623    7.2776  26.104    10.957  30.612    9.7350  138.391 33.218  152.659 27.422  -14.26721      43.07432 
1 1 1 16  -22 17 o 237.841 26.393  73.046    14.900  73.046    14.900  0.0000    0.0000  237.841 26.393  ?       ?       0.000000       26.39329 
1 1 1 16  -22 18 o 140.975 21.971  25.534    7.2340  22.099    9.0214  31.721    12.107  128.043 29.752  152.018 33.858  -23.97496      45.07274 
1 1 1 16  -22 19 f 185.624 17.427  43.117    7.7186  47.006    9.8787  37.020    12.368  192.096 21.679  165.118 32.182  26.97781       38.80271 
1 1 1 16  -22 20 o 340.328 22.933  147.460   18.733  0.0000    0.0000  147.460   18.733  ?       ?       340.328 22.933  0.000000       22.93303 
1 1 1 16  -22 21 o 206.462 20.705  54.100    10.181  54.212    14.911  54.002    13.936  200.330 31.898  201.418 29.536  -1.087906      43.47275 
1 1 1 16  -21 0  o 287.454 24.772  105.306   17.024  0.0000    0.0000  105.306   17.024  ?       ?       287.454 24.772  0.000000       24.77161 
1 1 1 16  -21 1  o 104.464 22.596  14.177    5.5326  15.028    8.0135  13.402    7.6480  106.290 29.952  100.785 29.534  5.505486       42.06414 
1 1 1 16  -21 2  o 143.029 19.029  25.771    6.4079  30.179    8.6350  20.370    9.5597  153.177 24.149  122.997 31.920  30.17995       40.02618 
1 1 1 16  -21 3  o 234.949 18.400  68.679    10.354  65.762    13.409  72.986    16.293  227.129 24.859  237.199 29.058  -10.06956      38.24076 
1 1 1 16  -21 4  o 279.239 24.357  98.780    16.256  98.780    16.256  0.0000    0.0000  279.239 24.357  ?       ?       0.000000       24.35697 
1 1 1 16  -21 5  o 140.091 20.501  24.853    6.7285  31.148    9.4328  18.333    9.6004  155.140 26.111  117.019 32.716  38.12065       41.85815 
1 1 1 16  -21 6  o 321.878 17.952  128.209   13.895  93.215    18.757  170.766   20.685  268.696 29.394  368.594 23.365  -99.89807      37.54861 
1 1 1 16  -21 7  o 166.112 49.437  40.059    21.293  0.0000    0.0000  40.059    21.293  ?       ?       166.112 49.437  0.000000       49.43732 
1 1 1 16  -21 8  o 106.513 24.280  14.765    6.1043  11.867    7.9921  18.822    9.4571  96.338  30.590  118.728 32.191  -22.38985      44.40710 
1 1 1 16  -21 9  f 81.624  27.194  8.1178    6.2759  0.7464    7.6740  23.005    10.906  65.400  27.808  130.623 34.190  -65.22232      44.07123 
1 1 1 16  -21 10 o 127.275 26.908  21.194    8.0091  21.194    8.0091  0.0000    0.0000  127.275 26.908  ?       ?       0.000000       26.90790 
1 1 1 16  -21 11 o 257.154 15.558  81.420    9.6136  96.891    12.082  54.722    15.871  279.710 17.987  203.214 33.518  76.49629       38.03966 
1 1 1 16  -21 12 f 238.616 14.692  70.007    8.4228  72.253    11.247  67.140    12.710  240.777 19.516  230.581 23.144  10.19618       30.27412 
1 1 1 16  -21 13 o 163.265 26.663  34.521    10.147  0.0000    0.0000  34.521    10.147  ?       ?       163.265 26.663  0.000000       26.66305 
1 1 1 16  -21 14 o 125.771 22.833  20.361    6.6777  19.477    9.9620  21.081    8.9988  120.265 33.215  125.758 30.050  -5.492645      44.79138 
1 1 1 16  -21 15 o 177.788 18.615  39.535    7.8716  46.054    11.449  33.691    10.840  189.229 25.727  159.998 29.136  29.23132       38.86901 
1 1 1 16  -21 16 o 291.878 30.016  110.883   20.850  110.883   20.850  0.0000    0.0000  291.878 30.016  ?       ?       0.000000       30.01562 
1 1 1 16  -21 17 o 98.777  28.560  12.869    7.1948  6.7688    9.5379  20.924    10.960  84.298  32.734  123.734 35.083  -39.43634      47.98237 
1 1 1 16  -21 18 o 57.827  24.432  0.8088    5.8603  11.177    9.0415  -6.7026   7.6957  94.716  32.631  52.389  24.494  42.32680       40.80136 
1 1 1 16  -21 19 o 98.892  34.018  12.404    9.8250  0.0000    0.0000  12.404    9.8250  ?       ?       98.892  34.018  0.000000       34.01797 
1 1 1 16  -21 20 o 83.303  29.366  8.2971    7.3452  7.6962    10.277  8.9246    10.502  87.575  33.985  90.855  34.587  -3.280670      48.48989 
1 1 1 16  -21 21 o 171.559 19.605  37.266    7.9745  39.706    9.9516  32.889    13.330  175.121 24.183  152.817 36.612  22.30453       43.87801 
1 1 1 16  -21 22 f 272.934 18.875  93.520    12.361  87.095    16.055  102.873   19.369  258.931 26.037  279.152 29.171  -20.22159      39.10026 
1 1 1 16  -21 23 o 132.436 36.782  24.944    12.179  24.944    12.179  0.0000    0.0000  132.436 36.782  ?       ?       0.000000       36.78230 
1 1 1 16  -20 0  o 315.882 21.667  125.126   16.423  153.495   32.821  115.650   18.969  334.414 41.546  300.945 26.374  33.46906       49.21059 
1 1 1 16  -20 1  o 272.799 18.116  92.287    11.864  92.948    15.321  91.297    18.749  271.290 23.628  265.498 29.762  5.791931       38.00073 
1 1 1 16  -20 2  o 62.279  25.537  2.0031    6.1317  -3.5422   9.0204  6.7667    8.3604  62.863  28.297  81.944  30.936  -19.08132      41.92526 
1 1 1 16  -20 3  o 78.194  31.321  4.5212    8.9795  4.5212    8.9795  0.0000    0.0000  78.194  31.321  ?       ?       0.000000       31.32139 
1 1 1 16  -20 4  o 101.607 24.808  13.438    6.0318  25.922    9.8946  6.0551    7.6090  140.194 30.132  78.263  29.520  61.93153       42.18246 
1 1 1 16  -20 5  o 224.393 14.925  61.874    8.0395  60.759    12.034  62.773    10.805  219.712 23.028  224.417 20.157  -4.704010      30.60375 
1 1 1 16  -20 6  o 123.696 30.447  20.226    9.0302  0.0000    0.0000  20.226    9.0302  ?       ?       123.696 30.447  0.000000       30.44702 
1 1 1 16  -20 7  o 107.061 25.465  14.913    6.4856  17.499    9.2318  12.393    9.1133  115.104 32.045  99.468  32.757  15.63672       45.82448 
1 1 1 16  -20 8  o 140.250 21.738  24.926    7.1225  21.374    9.5255  29.431    10.727  127.055 31.269  149.632 30.723  -22.57732      43.83689 
1 1 1 16  -20 9  o 298.638 23.460  111.763   16.778  111.763   16.778  0.0000    0.0000  298.638 23.460  ?       ?       0.000000       23.45957 
1 1 1 16  -20 10 o 107.213 24.241  14.892    6.1267  13.240    8.9357  16.358    8.4166  101.825 32.347  111.504 30.425  -9.679169      44.40744 
1 1 1 16  -20 11 o 260.585 15.822  83.493    9.9070  84.117    14.415  82.935    13.639  258.838 23.317  257.478 22.156  1.359375       32.16483 
1 1 1 16  -20 12 o 58.921  26.592  -3.5776   8.0269  0.0000    0.0000  -3.5776   8.0269  ?       ?       58.921  26.592  0.000000       26.59228 
1 1 1 16  -20 13 o 399.801 18.709  197.605   18.008  183.489   25.388  211.898   25.546  379.807 27.882  409.639 25.965  -29.83163      38.09952 
1 1 1 16  -20 14 o 174.074 15.983  37.480    6.6419  40.643    8.8861  33.476    9.9980  179.873 20.849  161.014 26.651  18.85840       33.83723 
1 1 1 16  -20 15 o 162.090 22.515  33.352    8.5731  27.222    10.064  49.563    16.367  143.533 30.011  191.611 36.716  -48.07762      47.42091 
1 1 1 16  -20 16 o 132.792 30.779  23.513    9.6746  23.513    9.6746  0.0000    0.0000  132.792 30.779  ?       ?       0.000000       30.77929 
1 1 1 16  -20 17 o 217.366 18.073  58.784    9.3986  51.163    15.017  63.691    12.050  196.133 32.877  224.519 22.536  -28.38542      39.85949 
1 1 1 16  -20 18 o 56.548  25.223  -2.1760   6.9913  -0.0082   12.412  -3.1835   8.4613  79.386  34.569  60.971  27.429  18.41442       44.12871 
1 1 1 16  -20 19 o 69.863  29.912  0.7997    8.9890  0.0000    0.0000  0.7997    8.9890  ?       ?       69.863  29.912  0.000000       29.91223 
1 1 1 16  -20 20 o 55.382  24.018  -0.3644   5.9405  -0.3786   7.3361  -0.3374   10.124  61.325  26.642  71.513  31.180  -10.18773      41.01185 
1 1 1 16  -20 21 o 137.675 23.227  24.540    7.4458  10.350    10.841  37.209    10.244  94.873  35.350  168.960 25.941  -74.08711      43.84722 
1 1 1 16  -20 22 f 85.937  32.728  7.8822    9.4061  7.8822    9.4061  0.0000    0.0000  85.937  32.728  ?       ?       0.000000       32.72793 
1 1 1 16  -20 23 o 96.641  27.516  12.497    6.7277  17.320    8.1774  2.3944    11.836  112.786 29.647  80.475  34.386  32.31123       45.40220 
1 1 1 16  -20 24 o 185.612 19.727  43.705    8.7046  50.990    11.999  35.612    12.647  197.442 25.788  160.141 33.777  37.30161       42.49555 
1 1 1 16  -19 0  o 213.529 16.329  56.293    8.3539  60.004    11.825  52.597    11.803  218.268 22.776  203.540 24.512  14.72852       33.46023 
1 1 1 16  -19 1  o 124.674 27.504  20.330    8.0561  26.075    15.286  18.120    9.4794  138.176 42.061  116.897 32.445  21.27885       53.12020 
1 1 1 16  -19 2  o 261.083 23.526  85.574    14.670  85.574    14.670  0.0000    0.0000  261.083 23.526  ?       ?       0.000000       23.52587 
1 1 1 16  -19 3  o 145.462 16.943  26.290    5.8388  20.030    8.0288  33.317    8.5066  123.917 27.551  162.481 22.271  -38.56462      35.42661 
1 1 1 16  -19 4  o 141.387 17.645  24.904    5.8922  14.285    7.3536  43.950    9.8485  104.699 28.385  187.068 22.242  -82.36902      36.06119 
1 1 1 16  -19 5  o 116.656 31.637  17.900    9.1330  0.0000    0.0000  17.900    9.1330  ?       ?       116.656 31.637  0.000000       31.63667 
1 1 1 16  -19 6  o 132.135 26.465  22.561    8.1480  14.297    11.641  30.498    11.409  108.021 37.033  152.319 32.041  -44.29768      48.96995 
1 1 1 16  -19 7  o 90.994  25.308  10.644    5.7610  15.347    7.0858  1.4716    9.8950  108.606 27.110  75.204  31.759  33.40271       41.75646 
1 1 1 16  -19 8  o 116.829 30.619  17.906    8.7392  17.906    8.7392  0.0000    0.0000  116.829 30.619  ?       ?       0.000000       30.61902 
1 1 1 16  -19 9  o 129.718 22.362  21.388    6.7503  21.616    7.7293  20.656    13.858  129.528 25.625  125.733 40.320  3.795181       47.77370 
1 1 1 16  -19 10 o 164.138 18.037  33.456    7.0300  36.365    8.8997  28.628    11.464  170.041 22.210  147.169 33.074  22.87152       39.83879 
1 1 1 16  -19 11 o 419.146 35.837  227.976   35.917  0.0000    0.0000  227.976   35.917  ?       ?       419.146 35.837  0.000000       35.83727 
1 1 1 16  -19 12 o 92.543  25.646  11.042    5.9279  9.5995    10.470  11.723    7.1918  94.355  34.816  95.699  28.790  -1.344109      45.17814 
1 1 1 16  -19 13 o 245.626 13.720  73.824    8.1037  80.568    11.761  67.728    11.181  255.015 19.245  233.439 20.034  21.57610       27.77984 
1 1 1 16  -19 14 o 203.618 15.740  51.059    7.6777  42.350    12.879  55.861    9.5627  180.312 30.683  212.142 18.868  -31.83038      36.02016 
1 1 1 16  -19 15 o 275.038 29.562  97.064    19.321  97.064    19.321  0.0000    0.0000  275.038 29.562  ?       ?       0.000000       29.56157 
1 1 1 16  -19 16 o 153.957 22.247  30.057    8.0294  31.581    11.620  28.664    11.107  154.238 32.246  146.794 32.227  7.443192       45.58943 
1 1 1 16  -19 17 o 213.085 17.107  56.224    8.7268  51.481    10.964  64.425    14.416  201.830 22.905  224.125 27.199  -22.29424      35.55880 
1 1 1 16  -19 18 o 83.195  34.943  3.0347    11.875  0.0000    0.0000  3.0347    11.875  ?       ?       83.195  34.943  0.000000       34.94320 
1 1 1 16  -19 19 o 275.863 16.722  94.137    11.084  108.463   19.491  87.289    13.476  289.992 28.196  263.599 21.358  26.39374       35.37194 
1 1 1 16  -19 20 o 322.252 22.251  130.916   17.205  114.624   23.754  148.895   24.953  293.172 34.203  337.251 30.994  -44.07864      46.15651 
1 1 1 16  -19 21 o 90.146  31.592  9.8893    8.4924  9.8893    8.4924  0.0000    0.0000  90.146  31.592  ?       ?       0.000000       31.59185 
1 1 1 16  -19 22 o 402.770 19.958  203.288   19.347  192.356   23.234  228.006   34.937  387.795 24.949  410.795 35.578  -22.99969      43.45386 
1 1 1 16  -19 23 o 163.663 20.546  34.111    7.9398  23.987    11.642  42.913    10.856  130.691 35.833  181.494 25.476  -50.80347      43.96672 
1 1 1 16  -19 24 o 159.750 36.669  36.163    13.843  0.0000    0.0000  36.163    13.843  ?       ?       159.750 36.669  0.000000       36.66920 
1 1 1 16  -19 25 o 73.823  28.129  5.5767    6.9506  6.9582    8.7869  3.2672    11.361  81.867  31.518  80.452  34.006  1.414970       46.36554 
1 1 1 16  -18 0  o 157.149 17.201  30.649    6.4196  25.320    9.6761  34.838    8.5799  139.020 29.730  166.345 21.896  -27.32454      36.92268 
1 1 1 16  -18 1  o 283.706 20.022  99.713    13.626  99.713    13.626  0.0000    0.0000  283.706 20.022  ?       ?       0.000000       20.02194 
1 1 1 16  -18 2  f 137.459 18.897  23.638    6.1054  23.916    8.1477  23.281    9.2199  136.419 25.681  133.524 29.399  2.895187       39.03580 
1 1 1 16  -18 3  o 203.189 16.401  50.821    7.9773  40.694    9.4864  75.274    14.741  180.119 22.290  244.648 25.324  -64.52872      33.73682 
1 1 1 16  -18 4  o 441.095 36.516  251.443   38.538  0.0000    0.0000  251.443   38.538  ?       ?       441.095 36.516  0.000000       36.51625 
1 1 1 16  -18 5  o 226.994 19.577  63.776    10.624  45.155    15.096  82.044    14.953  185.484 34.995  256.001 24.491  -70.51631      42.71396 
1 1 1 16  -18 6  o 230.277 19.758  65.637    10.878  52.507    15.572  78.153    15.203  201.150 33.224  249.436 25.609  -48.28587      41.94852 
1 1 1 16  -18 7  o 140.778 27.987  25.588    9.1768  20.078    10.952  38.570    16.812  123.656 35.075  168.948 41.518  -45.29237      54.35073 
1 1 1 16  -18 8  o 301.834 24.009  113.580   17.351  111.586   21.292  117.523   29.936  296.475 30.167  297.229 42.963  -0.7539673     52.49672 
1 1 1 16  -18 9  o 124.718 24.369  19.915    7.0743  27.859    10.133  12.360    9.8809  146.535 29.662  101.006 34.127  45.52976       45.21596 
1 1 1 16  -18 10 o 127.778 25.769  21.001    7.6747  17.100    10.453  25.563    11.304  114.921 34.739  139.134 33.957  -24.21275      48.57878 
1 1 1 16  -18 11 o 149.791 33.139  29.516    11.666  0.0000    0.0000  29.516    11.666  ?       ?       149.791 33.139  0.000000       33.13913 
1 1 1 16  -18 12 o 187.887 16.402  43.493    7.3656  46.451    10.314  40.415    10.522  192.529 22.621  178.650 25.086  13.87921       33.77904 
1 1 1 16  -18 13 o 147.035 18.054  26.906    6.2745  21.544    8.7849  32.488    8.9647  128.502 29.007  160.141 23.920  -31.63852      37.59712 
1 1 1 16  -18 14 o 476.850 32.157  290.577   36.803  290.577   36.803  0.0000    0.0000  476.850 32.157  ?       ?       0.000000       32.15686 
1 1 1 16  -18 15 o 248.951 17.720  76.474    10.580  65.384    13.426  94.648    17.187  227.684 24.826  273.703 26.335  -46.01927      36.19209 
1 1 1 16  -18 16 f 89.623  26.063  10.306    5.9760  7.1883    8.8517  12.917    8.1010  84.621  31.857  100.216 30.641  -15.59472      44.20134 
1 1 1 16  -18 17 o 167.633 24.728  35.850    9.7074  0.0000    0.0000  35.850    9.7074  ?       ?       167.633 24.728  0.000000       24.72799 
1 1 1 16  -18 18 o 204.672 17.937  51.997    8.7736  61.510    14.064  45.937    11.226  219.090 27.171  189.770 25.119  29.31949       37.00300 
1 1 1 16  -18 19 o 214.842 19.506  57.629    10.007  57.992    14.177  57.268    14.128  211.705 28.459  210.311 28.562  1.394516       40.31997 
1 1 1 16  -18 20 o 445.950 25.055  252.097   26.866  252.097   26.866  0.0000    0.0000  445.950 25.055  ?       ?       0.000000       25.05478 
1 1 1 16  -18 21 o 149.640 20.919  28.466    7.3513  27.191    10.818  29.559    10.020  141.724 32.335  149.416 28.821  -7.691483      43.31562 
1 1 1 16  -18 22 o 331.597 26.401  141.426   20.961  137.383   35.382  143.613   26.018  304.713 49.815  328.389 33.277  -23.67670      59.90755 
1 1 1 16  -18 23 o 168.178 35.121  39.045    13.799  0.0000    0.0000  39.045    13.799  ?       ?       168.178 35.121  0.000000       35.12141 
1 1 1 16  -18 24 o 215.734 17.021  58.126    8.7931  49.515    14.172  63.515    11.212  191.318 31.799  223.667 21.010  -32.34976      38.11304 
1 1 1 16  -18 25 o 48.540  22.576  -5.0193   6.4020  -4.9031   8.6045  -5.1633   9.5816  58.253  26.765  61.595  28.279  -3.341801      38.93700 
1 1 1 16  -18 26 o 86.343  31.652  8.8360    8.6296  8.8360    8.6296  0.0000    0.0000  86.343  31.652  ?       ?       0.000000       31.65172 
1 1 1 16  -17 0  o 108.633 30.917  15.329    8.4953  15.329    8.4953  0.0000    0.0000  108.633 30.917  ?       ?       0.000000       30.91677 
1 1 1 16  -17 1  o 100.309 26.997  12.995    6.6812  5.1837    9.6407  20.214    9.2675  82.319  32.625  124.238 31.000  -41.91878      45.00407 
1 1 1 16  -17 2  o 82.168  27.288  8.0759    6.3206  -3.8008   8.2951  24.517    9.7597  60.042  27.071  137.179 30.281  -77.13701      40.61764 
1 1 1 16  -17 3  o 145.458 31.256  27.575    10.649  0.0000    0.0000  27.575    10.649  ?       ?       145.458 31.256  0.000000       31.25569 
1 1 1 16  -17 4  o 267.442 17.875  87.916    11.475  103.977   18.498  77.870    14.630  287.832 26.933  249.599 24.598  38.23296       36.47512 
1 1 1 16  -17 5  o 357.023 16.771  156.054   14.415  132.960   25.514  166.883   17.471  322.873 33.205  368.253 19.723  -45.38016      38.62068 
1 1 1 16  -17 6  o 420.355 20.595  217.626   20.837  187.308   33.281  237.171   26.722  381.790 36.553  436.608 25.462  -54.81790      44.54705 
1 1 1 16  -17 7  o 207.809 23.246  53.931    11.463  53.931    11.463  0.0000    0.0000  207.809 23.246  ?       ?       0.000000       23.24609 
1 1 1 16  -17 8  o 184.325 16.521  41.806    7.2741  46.174    10.816  38.198    9.8288  191.921 23.857  174.268 23.998  17.65300       33.83897 
1 1 1 16  -17 9  o 207.041 16.690  52.685    8.2716  64.230    11.478  40.212    11.930  227.594 21.131  177.364 28.853  50.23021       35.76336 
1 1 1 16  -17 10 o 287.473 23.669  102.807   16.282  0.0000    0.0000  102.807   16.282  ?       ?       287.473 23.669  0.000000       23.66901 
1 1 1 16  -17 11 o 284.878 16.423  99.446    11.247  102.800   15.518  95.733    16.326  287.806 22.512  276.914 24.678  10.89200       33.40383 
1 1 1 16  -17 12 o 184.025 16.050  41.657    7.0593  44.077    10.502  39.663    9.5342  187.335 23.755  177.866 22.721  9.469101       32.87160 
1 1 1 16  -17 13 o 154.020 30.474  30.798    10.930  30.798    10.930  0.0000    0.0000  154.020 30.474  ?       ?       0.000000       30.47428 
1 1 1 16  -17 14 o 493.512 22.935  302.073   27.251  257.617   43.339  331.145   35.047  442.887 40.998  513.155 28.400  -70.26810      49.87370 
1 1 1 16  -17 15 o 264.099 22.771  86.984    14.377  96.222    17.528  67.991    25.133  276.297 26.606  221.196 48.411  55.10144       55.23998 
1 1 1 16  -17 16 o 188.440 28.576  45.588    12.593  0.0000    0.0000  45.588    12.593  ?       ?       188.440 28.576  0.000000       28.57648 
1 1 1 16  -17 17 o 103.502 24.720  13.889    6.0919  9.0445    9.2088  17.658    8.1235  90.353  32.761  116.012 29.067  -25.65943      43.79714 
1 1 1 16  -17 18 o 160.567 23.208  32.721    8.7358  33.732    13.913  32.063    11.224  157.896 37.126  156.197 30.859  1.698685       48.27680 
1 1 1 16  -17 19 o 105.216 26.145  14.479    6.6119  16.001    8.5606  12.227    10.409  110.080 30.936  100.360 34.990  9.720062       46.70434 
1 1 1 16  -17 20 o 63.880  27.101  0.8189    7.2601  0.7938    7.9754  0.9404    17.540  66.561  28.327  94.369  41.094  -27.80782      49.91147 
1 1 1 16  -17 21 o 191.630 18.923  45.936    8.6403  37.386    10.551  63.343    15.054  169.767 26.618  220.632 28.961  -50.86484      39.33496 
1 1 1 16  -17 22 o 151.717 35.659  31.739    12.839  0.0000    0.0000  31.739    12.839  ?       ?       151.717 35.659  0.000000       35.65862 
1 1 1 16  -17 23 o 67.920  25.997  4.3725    5.9544  0.2784    8.3306  8.6489    8.5140  66.331  28.603  86.537  31.483  -20.20563      42.53618 
1 1 1 16  -17 24 o 60.260  25.146  1.4900    6.0896  2.4976    7.7274  -0.1611   9.8918  68.688  28.466  70.712  30.825  -2.024284      41.95868 
1 1 1 16  -17 25 o 75.583  26.576  6.8015    6.0129  2.4189    6.6032  28.079    14.550  64.353  26.457  138.555 40.772  -74.20185      48.60384 
1 1 1 16  -17 26 o 168.654 23.231  36.917    9.2081  32.927    10.223  54.078    21.201  156.703 28.051  186.934 47.025  -30.23091      54.75611 
1 1 1 16  -16 0  o 219.320 19.606  59.497    10.272  57.391    14.291  61.747    14.773  212.547 28.574  220.654 28.389  -8.107178      40.27924 
1 1 1 16  -16 1  o 597.907 27.156  445.924   39.097  409.525   62.207  469.691   50.267  555.665 46.805  607.813 34.396  -52.14777      58.08457 
1 1 1 16  -16 2  f 409.609 22.762  207.431   22.421  0.0000    0.0000  207.431   22.421  ?       ?       409.609 22.762  0.000000       22.76211 
1 1 1 16  -16 3  o 167.932 19.560  35.001    7.7820  52.121    17.075  30.513    8.7428  199.811 36.750  155.520 24.061  44.29042       43.92611 
1 1 1 16  -16 4  o 246.420 13.652  74.048    8.0902  71.257    11.568  76.719    11.319  240.292 20.125  249.700 18.917  -9.407669      27.61988 
1 1 1 16  -16 5  o 321.198 14.045  125.698   10.865  117.357   15.372  134.023   15.358  308.639 20.751  330.339 19.342  -21.69962      28.36723 
1 1 1 16  -16 6  o 66.832  27.565  1.8643    7.1982  1.8643    7.1982  0.0000    0.0000  66.832  27.565  ?       ?       0.000000       27.56451 
1 1 1 16  -16 7  o 222.724 14.237  60.571    7.6153  84.983    12.458  46.008    9.6222  262.718 19.787  192.565 21.039  70.15282       28.88248 
1 1 1 16  -16 8  o 220.785 16.016  59.708    8.4790  62.096    12.111  57.412    11.875  223.571 22.754  214.747 23.277  8.823669       32.55056 
1 1 1 16  -16 9  o 73.244  29.712  3.0447    8.1932  0.0000    0.0000  3.0447    8.1932  ?       ?       73.244  29.712  0.000000       29.71248 
1 1 1 16  -16 10 o 262.928 18.101  84.888    11.420  74.157    14.477  102.562   18.580  243.767 24.951  286.247 27.213  -42.48035      36.92025 
1 1 1 16  -16 11 o 146.047 21.230  26.722    7.2664  28.618    9.4492  23.979    11.367  149.671 27.150  135.222 34.662  14.44855       44.02900 
1 1 1 16  -16 12 o 425.410 23.391  224.006   23.931  224.006   23.931  0.0000    0.0000  425.410 23.391  ?       ?       0.000000       23.39102 
1 1 1 16  -16 13 o 390.399 16.957  186.590   15.944  172.372   24.260  197.403   21.156  371.092 27.269  399.682 22.010  -28.58981      35.04280 
1 1 1 16  -16 14 f 367.210 17.417  165.340   15.397  174.131   21.838  156.650   21.712  374.156 24.307  354.246 25.559  19.90930       35.27199 
1 1 1 16  -16 15 o 551.284 34.406  388.467   45.564  0.0000    0.0000  388.467   45.564  ?       ?       551.284 34.406  0.000000       34.40612 
1 1 1 16  -16 16 o 407.030 18.951  203.947   18.572  216.982   33.502  198.165   22.314  411.202 34.052  399.258 23.250  11.94467       41.23279 
1 1 1 16  -16 17 o 365.849 22.341  166.353   19.639  162.804   27.934  169.822   27.616  356.060 32.867  364.453 31.701  -8.393311      45.66381 
1 1 1 16  -16 18 o 260.176 17.471  83.464    10.910  77.389    12.682  100.763   21.401  249.217 21.282  279.319 32.333  -30.10236      38.70794 
1 1 1 16  -16 19 o 127.747 30.193  21.549    9.1638  21.549    9.1638  0.0000    0.0000  127.747 30.193  ?       ?       0.000000       30.19342 
1 1 1 16  -16 20 o 80.119  25.134  8.0445    5.4107  9.7451    7.1113  5.7066    8.3380  88.493  28.924  79.225  30.649  9.267868       42.14219 
1 1 1 16  -16 21 o 243.796 16.976  73.553    9.9292  70.430    15.884  75.557    12.721  233.288 28.814  245.230 21.711  -11.94203      36.07763 
1 1 1 16  -16 22 o 259.471 31.962  88.732    19.599  0.0000    0.0000  88.732    19.599  ?       ?       259.471 31.962  0.000000       31.96206 
1 1 1 16  -16 23 o 111.548 24.341  16.328    6.3705  9.1568    7.4740  35.379    12.181  86.374  29.672  161.839 32.309  -75.46543      43.86661 
1 1 1 16  -16 24 o 61.882  24.502  2.9942    5.4332  0.5014    7.3419  6.0121    8.0781  63.004  27.006  78.382  30.209  -15.37778      40.52003 
1 1 1 16  -16 25 o 69.037  26.972  4.2543    6.5069  4.2543    6.5069  0.0000    0.0000  69.037  26.972  ?       ?       0.000000       26.97153 
1 1 1 16  -16 26 o 340.675 21.441  147.608   17.545  140.685   29.180  151.528   21.958  314.755 39.250  340.261 26.950  -25.50604      47.61187 
1 1 1 16  -16 27 o 203.824 20.704  53.051    10.047  31.701    13.736  77.611    14.733  147.498 38.255  243.723 25.412  -96.22464      45.92627 
1 1 1 16  -15 0  o 258.951 19.439  82.577    12.064  77.513    17.101  87.593    17.021  247.802 29.141  264.371 27.050  -16.56923      39.76044 
1 1 1 16  -15 1  o 571.784 29.821  408.657   41.023  342.473   57.913  475.310   58.117  509.995 47.585  608.829 39.757  -98.83377      62.00773 
1 1 1 16  -15 2  o 222.557 22.722  61.478    12.037  0.0000    0.0000  61.478    12.037  ?       ?       222.557 22.722  0.000000       22.72158 
1 1 1 16  -15 3  o 449.040 19.522  247.017   21.113  263.279   29.987  231.032   29.730  460.537 27.090  430.554 28.766  29.98291       39.51426 
1 1 1 16  -15 4  o 218.740 16.113  58.563    8.4492  48.300    12.001  68.650    11.898  196.258 25.965  235.829 21.120  -39.57097      33.47004 
1 1 1 16  -15 5  o 487.067 29.934  295.766   35.029  295.766   35.029  0.0000    0.0000  487.067 29.934  ?       ?       0.000000       29.93419 
1 1 1 16  -15 6  o 149.389 18.743  27.657    6.6116  32.586    9.5008  23.028    9.2066  160.820 25.306  133.800 29.314  27.02013       38.72543 
1 1 1 16  -15 7  o 304.373 16.292  113.107   11.928  108.843   14.498  122.038   20.984  297.635 20.298  312.828 28.082  -15.19263      34.65035 
1 1 1 16  -15 8  o 268.971 22.432  89.347    14.434  0.0000    0.0000  89.347    14.434  ?       ?       268.971 22.432  0.000000       22.43178 
1 1 1 16  -15 9  o 136.495 19.816  23.236    6.3393  24.699    9.0500  21.828    8.8827  138.919 27.953  130.229 28.997  8.689972       40.27681 
1 1 1 16  -15 10 o 281.869 15.364  96.956    10.416  93.293    14.713  100.636   14.746  274.808 22.370  285.716 21.537  -10.90738      31.05239 
1 1 1 16  -15 11 o 299.716 20.081  110.446   14.446  110.032   16.442  111.848   30.250  298.307 23.008  291.853 44.324  6.453491       49.93991 
1 1 1 16  -15 12 o 600.870 27.049  448.410   39.138  460.361   43.548  398.207   89.256  607.026 29.806  523.663 72.547  83.36328       78.43099 
1 1 1 16  -15 13 o 311.374 16.470  118.586   12.337  126.712   17.540  110.629   17.356  320.000 22.855  298.414 24.301  21.58585       33.35978 
1 1 1 16  -15 14 o 306.023 23.779  116.318   17.430  116.094   30.330  116.428   21.299  296.292 43.712  303.951 29.391  -7.658997      52.67417 
1 1 1 16  -15 15 o 288.576 28.447  104.968   19.561  0.0000    0.0000  104.968   19.561  ?       ?       288.576 28.447  0.000000       28.44651 
1 1 1 16  -15 16 f 314.164 16.021  120.860   12.111  112.129   21.471  124.934   14.667  297.155 30.355  318.464 19.165  -21.30908      35.89874 
1 1 1 16  -15 17 o 593.063 27.363  441.013   39.073  400.892   61.865  467.638   50.397  545.519 47.445  603.973 34.709  -58.45453      58.78552 
1 1 1 16  -15 18 o 72.700  30.135  2.2937    8.6619  2.2937    8.6619  0.0000    0.0000  72.700  30.135  ?       ?       0.000000       30.13472 
1 1 1 16  -15 19 o 174.631 23.786  38.615    9.7680  30.960    12.263  51.901    16.156  152.502 34.158  198.192 35.047  -45.69055      48.93953 
1 1 1 16  -15 20 o 50.695  23.073  -3.4962   6.1982  -6.3863   7.4966  2.7481    11.019  52.283  24.355  80.713  33.764  -28.43015      41.63140 
1 1 1 16  -15 21 f 109.479 36.102  15.466    11.068  0.0000    0.0000  15.466    11.068  ?       ?       109.479 36.102  0.000000       36.10181 
1 1 1 16  -15 22 o 92.637  25.362  11.208    5.8371  15.718    8.2514  6.6909    8.2584  108.713 30.307  81.246  30.730  27.46673       43.16077 
1 1 1 16  -15 23 o 173.402 22.122  38.276    9.0506  22.916    11.849  59.793    14.023  128.801 36.464  214.476 27.731  -85.67430      45.81088 
1 1 1 16  -15 24 o 160.339 26.167  33.617    9.7800  33.617    9.7800  0.0000    0.0000  160.339 26.167  ?       ?       0.000000       26.16666 
1 1 1 16  -15 25 o 47.540  20.950  -1.0011   4.6812  -1.6927   5.9728  0.1003    7.5373  52.524  23.378  62.820  27.149  -10.29561      35.82682 
1 1 1 16  -15 26 o 150.961 21.938  29.411    7.7614  17.783    10.126  45.976    12.085  113.117 34.191  186.182 27.731  -73.06463      44.02311 
1 1 1 16  -15 27 o 87.598  33.381  8.5948    9.7889  0.0000    0.0000  8.5948    9.7889  ?       ?       87.598  33.381  0.000000       33.38076 
1 1 1 16  -14 0  o 243.465 15.547  72.419    9.0903  83.386    13.244  62.650    12.499  260.027 21.283  224.617 23.392  35.41006       31.62524 
1 1 1 16  -14 1  o 413.379 28.599  212.598   28.365  0.0000    0.0000  212.598   28.365  ?       ?       413.379 28.599  0.000000       28.59855 
1 1 1 16  -14 2  f 376.789 15.841  172.995   14.378  171.994   22.551  173.681   18.663  373.046 25.187  376.320 20.621  -3.273224      32.55176 
1 1 1 16  -14 3  o 568.321 20.316  395.167   27.830  374.207   39.303  416.243   39.412  548.826 29.774  579.723 28.245  -30.89734      41.04007 
1 1 1 16  -14 4  o 394.724 22.130  191.333   21.004  191.333   21.004  0.0000    0.0000  394.724 22.130  ?       ?       0.000000       22.12971 
1 1 1 16  -14 5  o 96.723  21.560  11.885    4.9059  3.4258    8.4006  16.263    6.0436  75.144  30.228  113.259 22.891  -38.11468      37.91704 
1 1 1 16  -14 6  o 101.898 23.350  13.226    5.6208  11.280    8.5960  14.679    7.4290  96.953  31.808  107.137 28.303  -10.18343      42.57700 
1 1 1 16  -14 7  o 346.917 30.494  150.206   25.280  0.0000    0.0000  150.206   25.280  ?       ?       346.917 30.494  0.000000       30.49416 
1 1 1 16  -14 8  o 496.376 23.412  302.794   27.977  312.441   35.849  287.764   44.746  501.537 29.740  476.302 39.261  25.23514       49.25360 
1 1 1 16  -14 9  o 326.588 16.539  130.117   12.998  125.504   15.750  139.969   23.015  319.827 20.505  335.317 28.706  -15.49060      35.27754 
1 1 1 16  -14 10 o 120.388 21.284  18.241    5.9600  16.305    8.3209  20.282    8.5408  112.703 30.038  125.640 28.777  -12.93672      41.59821 
1 1 1 16  -14 11 o 443.445 28.691  244.486   30.552  244.486   30.552  0.0000    0.0000  443.445 28.691  ?       ?       0.000000       28.69149 
1 1 1 16  -14 12 f 312.001 16.301  118.855   12.236  116.958   14.727  123.082   21.987  308.646 19.870  313.610 29.381  -4.964020      35.46928 
1 1 1 16  -14 13 o 157.545 18.070  30.686    6.7489  40.289    10.026  22.728    9.1263  179.476 23.718  132.788 29.259  46.68723       37.66437 
1 1 1 16  -14 14 o 281.265 29.499  99.557    19.733  0.0000    0.0000  99.557    19.733  ?       ?       281.265 29.499  0.000000       29.49860 
1 1 1 16  -14 15 o 462.249 20.531  262.784   22.855  257.914   27.735  273.088   40.342  455.762 25.306  462.265 36.443  -6.502197      44.36762 
1 1 1 16  -14 16 o 569.387 29.462  407.010   40.361  416.183   46.457  378.773   81.508  572.360 33.770  509.720 67.924  62.63943       75.85568 
1 1 1 16  -14 17 o 581.638 30.166  426.664   42.214  426.664   42.214  0.0000    0.0000  581.638 30.166  ?       ?       0.000000       30.16550 
1 1 1 16  -14 18 o 81.105  28.932  7.2680    7.1483  8.4601    9.0257  5.2621    11.708  88.720  32.394  88.041  35.590  0.6791534      48.12520 
1 1 1 16  -14 19 o 221.043 18.571  60.469    9.8187  54.572    11.665  74.803    18.186  208.318 23.610  240.605 32.109  -32.28644      39.85461 
1 1 1 16  -14 20 o 391.445 36.098  200.353   33.730  0.0000    0.0000  200.353   33.730  ?       ?       391.445 36.098  0.000000       36.09764 
1 1 1 16  -14 21 o 203.737 20.328  51.900    9.8653  40.099    11.753  80.038    18.149  175.763 28.687  248.431 30.928  -72.66856      42.18347 
1 1 1 16  -14 22 o 270.325 20.991  91.451    13.592  57.279    18.483  131.690   20.057  204.712 38.818  321.761 26.042  -117.0490      46.74430 
1 1 1 16  -14 23 o 149.953 31.151  30.097    10.908  30.097    10.908  0.0000    0.0000  149.953 31.151  ?       ?       0.000000       31.15111 
1 1 1 16  -14 24 o 98.430  25.528  12.810    6.1168  4.8981    7.5002  28.524    10.570  74.056  28.950  145.397 31.056  -71.34113      42.45680 
1 1 1 16  -14 25 o 154.088 21.353  30.379    7.7300  37.852    10.281  20.659    11.725  170.245 25.822  121.688 36.794  48.55700       44.95120 
1 1 1 16  -14 26 o 93.224  28.944  11.517    7.1950  0.0000    0.0000  11.517    7.1950  ?       ?       93.224  28.944  0.000000       28.94404 
1 1 1 16  -14 27 o 140.025 21.434  25.374    7.0156  12.773    8.1965  59.902    13.568  97.354  30.986  212.851 27.010  -115.4974      41.10585 
1 1 1 16  -14 28 o 125.155 24.659  20.838    7.1857  7.8987    9.1257  41.951    11.657  84.457  32.219  176.658 28.286  -92.20116      42.87387 
1 1 1 16  -13 0  o 287.827 27.738  103.134   19.036  0.0000    0.0000  103.134   19.036  ?       ?       287.827 27.738  0.000000       27.73821 
1 1 1 16  -13 1  o 157.213 21.294  30.742    7.8745  43.913    11.746  19.989    10.613  187.085 26.767  124.642 34.227  62.44318       43.45094 
1 1 1 16  -13 2  o 476.100 22.584  278.010   25.885  267.459   41.568  284.692   33.081  460.521 37.718  479.491 28.708  -18.97009      47.40095 
1 1 1 16  -13 3  o 435.629 35.374  238.058   36.883  238.058   36.883  0.0000    0.0000  435.629 35.374  ?       ?       0.000000       35.37395 
1 1 1 16  -13 4  o 471.023 21.804  271.686   24.728  371.959   35.771  179.909   34.222  549.262 27.059  377.302 38.090  171.9605       46.72319 
1 1 1 16  -13 5  f 679.736 27.665  569.607   45.305  638.110   64.324  502.170   63.821  713.401 37.479  629.469 42.241  83.93237       56.47063 
1 1 1 16  -13 6  o 79.393  32.126  3.5664    9.5510  0.0000    0.0000  3.5664    9.5510  ?       ?       79.393  32.126  0.000000       32.12602 
1 1 1 16  -13 7  o 232.628 17.014  66.157    9.4895  84.628    15.604  55.314    11.954  261.536 25.017  211.234 23.858  50.30139       34.56964 
1 1 1 16  -13 8  f 845.862 33.386  890.238   68.044  913.519   96.264  866.991   96.194  844.221 47.422  821.035 48.749  23.18616       68.00954 
1 1 1 16  -13 9  o 492.303 23.122  297.389   27.405  299.457   35.100  294.160   43.860  491.434 29.723  483.087 37.910  8.346863       48.17341 
1 1 1 16  -13 10 o 301.046 19.555  111.009   14.136  111.009   14.136  0.0000    0.0000  301.046 19.555  ?       ?       0.000000       19.55546 
1 1 1 16  -13 11 o 362.709 16.976  160.465   14.824  161.112   20.911  159.812   21.017  361.561 24.093  360.022 24.323  1.538452       34.23620 
1 1 1 16  -13 12 o 371.644 19.634  169.118   17.554  161.430   22.415  181.311   28.229  361.193 25.877  380.941 30.961  -19.74768      40.35086 
1 1 1 16  -13 13 o 258.363 21.780  82.350    13.459  0.0000    0.0000  82.350    13.459  ?       ?       258.363 21.780  0.000000       21.77990 
1 1 1 16  -13 14 f 57.820  24.286  0.6914    5.7363  7.3852    7.7629  -7.3598   8.5137  83.455  30.104  55.981  26.036  27.47410       39.80110 
1 1 1 16  -13 15 o 286.447 17.061  100.451   11.745  107.712   15.174  89.602    18.549  295.491 21.416  266.821 29.275  28.66943       36.27251 
1 1 1 16  -13 16 o 68.373  29.016  0.6198    8.3271  0.6198    8.3271  0.0000    0.0000  68.373  29.016  ?       ?       0.000000       29.01588 
1 1 1 16  -13 17 o 256.048 16.048  80.337    9.8701  71.175    13.518  90.797    14.444  238.789 23.765  270.456 22.320  -31.66699      32.60288 
1 1 1 16  -13 18 o 96.652  27.709  11.985    6.7994  9.0545    9.0813  15.725    10.257  90.533  32.573  110.842 34.582  -20.30930      47.50662 
1 1 1 16  -13 19 o 315.252 22.782  123.754   17.222  0.0000    0.0000  123.754   17.222  ?       ?       315.252 22.782  0.000000       22.78209 
1 1 1 16  -13 20 o 358.414 19.534  158.817   16.839  122.913   20.808  226.954   28.665  311.255 27.989  423.465 28.199  -112.2096      39.73147 
1 1 1 16  -13 21 o 219.123 21.995  60.226    11.478  27.245    13.476  147.411   21.910  141.428 38.460  341.058 26.825  -199.6301      46.89054 
1 1 1 16  -13 22 o 121.128 26.943  19.245    7.6755  10.384    8.4423  61.487    18.433  92.256  31.540  213.645 37.081  -121.3895      48.68011 
1 1 1 16  -13 23 o 158.498 25.480  32.488    9.4197  33.373    10.622  29.230    20.383  159.365 28.662  143.453 49.008  15.91151       56.77415 
1 1 1 16  -13 24 o 329.200 22.141  136.788   17.495  95.256    23.936  184.423   25.634  262.818 38.896  377.375 28.343  -114.5563      48.12741 
1 1 1 16  -13 25 o 245.640 24.147  77.406    14.135  0.0000    0.0000  77.406    14.135  ?       ?       245.640 24.147  0.000000       24.14661 
1 1 1 16  -13 26 o 248.175 16.759  76.776    9.9823  52.877    14.991  95.814    13.380  197.134 32.640  275.414 20.265  -78.27994      38.41924 
1 1 1 16  -13 27 o 94.435  24.929  11.930    5.7659  5.8369    7.0569  24.167    10.001  74.670  28.369  131.826 31.794  -57.15569      42.61030 
1 1 1 16  -13 28 o 136.432 30.101  25.657    9.6484  25.657    9.6484  0.0000    0.0000  136.432 30.101  ?       ?       0.000000       30.10135 
1 1 1 16  -12 0  o 328.577 15.280  131.394   12.088  124.230   15.978  140.980   18.483  318.334 20.906  338.743 22.733  -20.40927      30.88396 
1 1 1 16  -12 1  o 353.361 16.768  152.115   14.264  160.189   17.470  135.967   24.706  361.933 20.072  330.218 31.366  31.71497       37.23828 
1 1 1 16  -12 2  o 514.013 26.757  325.256   33.090  331.248   38.183  307.183   66.312  517.153 30.721  482.644 58.075  34.50842       65.69984 
1 1 1 16  -12 3  o 365.017 21.012  163.016   18.439  166.362   21.302  153.021   36.818  367.984 24.111  345.361 45.245  22.62271       51.26879 
1 1 1 16  -12 4  o 283.648 14.814  97.872    10.109  125.595   16.636  81.644    12.728  320.132 21.653  258.014 20.605  62.11768       29.88997 
1 1 1 16  -12 5  f 662.060 29.509  540.614   47.047  530.743   108.034 542.924   52.264  623.428 73.170  661.820 32.812  -38.39178      80.18997 
1 1 1 16  -12 6  o 611.525 35.758  466.034   52.562  0.0000    0.0000  466.034   52.562  ?       ?       611.525 35.758  0.000000       35.75801 
1 1 1 16  -12 7  f 661.802 26.904  538.382   42.896  532.222   60.638  544.552   60.690  651.780 38.710  659.575 38.278  -7.794800      54.43946 
1 1 1 16  -12 8  o 396.267 16.458  191.086   15.711  196.996   20.864  183.347   23.876  401.201 21.620  385.890 25.776  15.31076       33.64265 
1 1 1 16  -12 9  o 267.533 21.497  87.913    13.768  87.913    13.768  0.0000    0.0000  267.533 21.497  ?       ?       0.000000       21.49715 
1 1 1 16  -12 10 o 614.751 27.192  465.588   40.258  488.273   51.606  430.323   64.344  625.895 34.283  579.954 46.340  45.94098       57.64359 
1 1 1 16  -12 11 o 415.221 18.715  210.468   18.713  226.068   26.525  195.011   26.403  428.259 25.774  396.993 27.722  31.26642       37.85221 
1 1 1 16  -12 12 o 498.279 38.764  313.923   46.265  0.0000    0.0000  313.923   46.265  ?       ?       498.279 38.764  0.000000       38.76396 
1 1 1 16  -12 13 o 309.661 15.718  116.891   11.712  113.929   14.112  123.447   20.994  304.953 19.266  315.034 27.891  -10.08075      33.89857 
1 1 1 16  -12 14 o 364.179 18.687  162.278   16.375  172.507   20.818  145.678   26.519  374.185 23.158  340.277 32.682  33.90802       40.05523 
1 1 1 16  -12 15 o 323.546 20.122  128.592   15.639  122.745   17.799  148.395   32.757  315.059 23.571  339.036 40.841  -23.97742      47.15551 
1 1 1 16  -12 16 f 201.689 17.078  49.982    8.2376  55.744    9.2346  27.539    18.226  212.842 18.144  145.335 46.200  67.50749       49.63543 
1 1 1 16  -12 17 o 374.979 18.239  172.455   16.462  120.709   22.428  232.898   24.239  309.032 30.456  433.853 23.226  -124.8209      38.30217 
1 1 1 16  -12 18 o 148.563 27.375  28.337    9.4569  0.0000    0.0000  28.337    9.4569  ?       ?       148.563 27.375  0.000000       27.37520 
1 1 1 16  -12 19 o 180.207 19.174  40.340    8.2138  14.126    14.238  53.415    10.056  111.467 40.689  207.298 20.355  -95.83065      45.49639 
1 1 1 16  -12 20 o 114.785 22.017  16.830    5.8795  5.1008    7.7040  33.192    9.0989  76.236  29.469  161.727 24.033  -85.49046      38.02671 
1 1 1 16  -12 21 o 108.911 20.275  15.108    5.1350  8.6133    5.9457  34.170    10.186  83.134  26.383  162.922 26.830  -79.78778      37.62899 
1 1 1 16  -12 22 o 172.131 19.349  37.074    7.9018  37.074    7.9018  0.0000    0.0000  172.131 19.349  ?       ?       0.000000       19.34935 
1 1 1 16  -12 23 o 127.665 19.156  20.613    5.7222  16.961    8.0658  24.314    8.1194  112.922 29.328  136.743 25.533  -23.82082      38.88530 
1 1 1 16  -12 24 o 411.663 23.741  214.716   23.495  205.024   47.269  217.896   27.076  367.562 54.952  411.508 27.410  -43.94580      61.40934 
1 1 1 16  -12 25 o 44.299  20.349  -3.2867   4.9694  -8.9886   5.9851  9.3684    8.9165  41.178  19.893  89.041  32.244  -47.86234      37.88664 
1 1 1 16  -12 26 o 103.238 23.578  14.070    5.7472  7.0546    7.4842  24.151    8.9720  79.544  29.422  133.905 28.621  -54.36161      41.04626 
1 1 1 16  -12 27 o 93.298  27.941  11.668    6.7853  5.3260    9.4046  18.553    9.7993  79.314  31.956  115.166 33.341  -35.85172      46.18191 
1 1 1 16  -12 28 o 66.761  24.580  4.8858    5.2132  4.8858    5.2132  0.0000    0.0000  66.761  24.580  ?       ?       0.000000       24.57965 
1 1 1 16  -11 0  o 547.303 19.376  365.130   25.562  354.970   36.131  375.311   36.168  536.802 27.976  552.304 27.208  -15.50171      39.02523 
1 1 1 16  -11 1  o 690.336 23.879  583.109   39.738  622.384   56.284  544.073   56.112  708.958 32.974  661.562 35.259  47.39630       48.27531 
1 1 1 16  -11 2  o 233.832 18.310  66.867    10.254  66.867    10.254  0.0000    0.0000  233.832 18.310  ?       ?       0.000000       18.30972 
1 1 1 16  -11 3  o 235.346 14.508  67.401    8.2031  76.299    11.970  59.522    11.264  249.599 20.033  219.997 21.481  29.60104       29.37218 
1 1 1 16  -11 4  o 568.900 26.163  396.916   35.838  405.967   57.548  391.182   45.804  568.306 42.246  561.775 33.931  6.530396       54.18461 
1 1 1 16  -11 5  f 438.027 34.204  238.420   35.885  0.0000    0.0000  238.420   35.885  ?       ?       438.027 34.204  0.000000       34.20447 
1 1 1 16  -11 6  f 259.635 14.959  82.010    9.3368  84.470    13.312  79.628    13.099  262.504 21.185  254.761 21.498  7.743561       30.18207 
1 1 1 16  -11 7  o 516.729 22.117  326.153   27.528  361.784   48.990  309.712   33.278  538.276 37.941  501.873 27.571  36.40326       46.90117 
1 1 1 16  -11 8  o 349.634 29.966  151.411   25.050  151.411   25.050  0.0000    0.0000  349.634 29.966  ?       ?       0.000000       29.96554 
1 1 1 16  -11 9  o 637.223 23.789  496.938   36.532  527.310   48.242  456.101   55.938  653.515 30.662  603.743 38.579  49.77124       49.27990 
1 1 1 16  -11 10 o 363.103 15.355  160.300   13.430  163.512   20.596  157.924   17.713  364.994 23.498  359.390 20.500  5.603394       31.18358 
1 1 1 16  -11 11 o 829.672 48.640  881.485   97.001  0.0000    0.0000  881.485   97.001  ?       ?       829.672 48.640  0.000000       48.64037 
1 1 1 16  -11 12 o 436.473 19.051  232.566   20.027  230.533   28.150  234.649   28.498  432.094 27.122  435.915 27.215  -3.820831      38.42198 
1 1 1 16  -11 13 o 243.832 13.869  72.382    8.1308  73.240    9.7132  70.373    14.863  244.845 16.529  237.802 26.328  7.042419       31.08686 
1 1 1 16  -11 14 o 203.611 14.509  50.608    7.0853  46.453    9.6138  55.549    10.483  193.839 20.872  212.193 20.726  -18.35432      29.41475 
1 1 1 16  -11 15 o 198.093 19.637  48.408    9.2677  48.408    9.2677  0.0000    0.0000  198.093 19.637  ?       ?       0.000000       19.63681 
1 1 1 16  -11 16 o 154.943 17.032  29.618    6.2664  34.867    9.6284  25.760    8.2536  166.485 24.703  142.594 24.880  23.89090       35.06063 
1 1 1 16  -11 17 o 173.110 15.799  36.821    6.5304  32.978    9.6560  40.060    8.8653  161.395 25.638  179.512 20.843  -18.11716      33.04124 
1 1 1 16  -11 18 o 252.359 18.508  78.423    11.198  0.0000    0.0000  78.423    11.198  ?       ?       252.359 18.508  0.000000       18.50836 
1 1 1 16  -11 19 o 381.229 22.481  180.297   20.599  117.314   28.594  248.249   29.700  297.894 40.832  444.478 27.817  -146.5845      49.40706 
1 1 1 16  -11 20 o 263.443 15.810  85.173    10.009  71.680    12.366  110.804   17.044  239.856 21.586  297.642 23.920  -57.78540      32.22024 
1 1 1 16  -11 21 o 177.592 28.933  40.785    11.979  40.785    11.979  0.0000    0.0000  177.592 28.933  ?       ?       0.000000       28.93336 
1 1 1 16  -11 22 o 337.238 17.700  140.426   14.361  86.297    22.121  179.857   18.880  254.348 37.117  380.283 20.642  -125.9351      42.47060 
1 1 1 16  -11 23 o 277.066 15.040  94.441    10.023  74.326    17.116  104.939   12.365  238.789 30.376  291.078 17.678  -52.28830      35.14553 
1 1 1 16  -11 24 o 289.325 29.163  108.888   20.093  0.0000    0.0000  108.888   20.093  ?       ?       289.325 29.163  0.000000       29.16281 
1 1 1 16  -11 25 o 110.816 20.461  15.826    5.2724  10.602    6.2872  28.206    9.6784  89.913  26.889  145.434 28.585  -55.52140      39.24397 
1 1 1 16  -11 26 o 138.029 23.428  24.813    7.5282  16.409    8.5640  53.388    15.792  109.662 30.985  197.001 34.457  -87.33902      46.33942 
1 1 1 16  -11 27 o 225.018 28.527  67.372    15.149  67.372    15.149  0.0000    0.0000  225.018 28.527  ?       ?       0.000000       28.52670 
1 1 1 16  -11 28 o 220.079 19.832  61.657    10.424  49.693    13.827  77.411    15.867  190.423 31.153  241.135 27.761  -50.71190      41.72768 
1 1 1 16  -10 0  o 403.489 18.210  198.231   17.693  199.803   25.303  196.727   24.751  403.265 26.130  400.237 25.751  3.027863       36.68673 
1 1 1 16  -10 1  o 109.361 36.106  14.204    11.070  14.204    11.070  0.0000    0.0000  109.361 36.106  ?       ?       0.000000       36.10636 
1 1 1 16  -10 2  o 181.209 15.115  40.081    6.5523  67.399    12.491  29.709    7.6963  234.161 22.366  154.841 21.139  79.31961       30.77551 
1 1 1 16  -10 3  o 358.421 16.160  156.131   13.948  154.560   19.780  157.685   19.670  355.339 23.183  359.005 22.813  -3.666840      32.52544 
1 1 1 16  -10 4  o 612.183 34.913  463.842   51.386  0.0000    0.0000  463.842   51.386  ?       ?       612.183 34.913  0.000000       34.91293 
1 1 1 16  -10 5  o 420.912 16.862  215.311   17.100  198.320   22.426  238.911   26.431  402.716 23.164  441.713 24.886  -38.99771      33.99837 
1 1 1 16  -10 6  o 245.611 14.560  73.358    8.5949  75.305    12.085  71.365    12.226  248.005 20.363  241.240 21.208  6.764648       29.40132 
1 1 1 16  -10 7  o 277.767 20.870  94.413    13.893  94.413    13.893  0.0000    0.0000  277.767 20.870  ?       ?       0.000000       20.87023 
1 1 1 16  -10 8  o 399.340 17.635  194.033   16.960  197.819   24.017  190.267   23.955  401.668 24.889  393.788 25.332  7.880859       35.51248 
1 1 1 16  -10 9  o 559.597 29.172  385.501   39.276  378.007   55.528  393.004   55.561  548.320 42.273  559.586 41.420  -11.26654      59.18276 
1 1 1 16  -10 10 o 220.475 26.058  60.311    13.602  0.0000    0.0000  60.311    13.602  ?       ?       220.475 26.058  0.000000       26.05763 
1 1 1 16  -10 11 o 580.079 28.956  414.855   40.423  356.236   81.647  433.889   46.525  514.495 67.348  591.581 32.703  -77.08600      74.86807 
1 1 1 16  -10 12 o 661.287 26.192  537.465   41.734  493.155   73.523  558.529   50.691  619.312 49.588  671.567 31.352  -52.25458      58.66790 
1 1 1 16  -10 13 o 258.116 16.137  81.281    10.005  78.318    15.358  83.466    13.188  251.316 25.673  260.605 21.142  -9.288635      33.25829 
1 1 1 16  -10 14 o 415.878 33.389  216.628   33.243  216.628   33.243  0.0000    0.0000  415.878 33.389  ?       ?       0.000000       33.38948 
1 1 1 16  -10 15 o 322.062 17.267  126.709   13.377  118.141   21.377  132.223   17.149  307.580 29.135  327.882 21.788  -20.30179      36.38045 
1 1 1 16  -10 16 o 556.185 24.803  381.879   33.221  390.930   42.538  367.728   53.189  558.891 31.656  535.264 41.484  23.62683       52.18216 
1 1 1 16  -10 17 o 547.111 42.806  387.949   56.090  0.0000    0.0000  387.949   56.090  ?       ?       547.111 42.806  0.000000       42.80565 
1 1 1 16  -10 18 o 70.416  21.695  6.1083    4.0514  3.5372    4.8779  11.827    7.2749  62.432  23.617  96.608  28.932  -34.17590      37.34675 
1 1 1 16  -10 19 o 77.123  22.856  7.4737    4.5587  1.4158    4.9730  39.355    11.408  56.020  22.987  175.465 27.861  -119.4452      36.12014 
1 1 1 16  -10 20 o 111.651 27.030  16.213    7.2071  16.213    7.2071  0.0000    0.0000  111.651 27.030  ?       ?       0.000000       27.02975 
1 1 1 16  -10 21 o 408.079 23.502  207.975   23.056  120.695   32.070  301.352   33.171  296.298 46.350  487.916 28.281  -191.6176      54.29655 
1 1 1 16  -10 22 o 197.339 15.983  48.069    7.5494  27.975    11.071  65.534    10.321  144.909 32.454  229.723 18.774  -84.81447      37.49247 
1 1 1 16  -10 23 o 285.610 28.475  104.999   19.373  0.0000    0.0000  104.999   19.373  ?       ?       285.610 28.475  0.000000       28.47471 
1 1 1 16  -10 24 o 281.922 18.400  98.946    12.455  101.403   20.900  97.593    15.510  277.382 31.784  277.431 23.374  -0.4846191E-01 39.45307 
1 1 1 16  -10 25 o 138.606 19.856  24.452    6.4549  5.8916    8.4698  50.169    9.9697  79.077  30.807  198.891 21.084  -119.8142      37.33074 
1 1 1 16  -10 26 o 172.801 25.327  38.994    10.252  38.994    10.252  0.0000    0.0000  172.801 25.327  ?       ?       0.000000       25.32710 
1 1 1 16  -10 27 f 373.242 21.067  176.900   18.906  184.175   31.829  172.934   23.501  363.267 36.800  363.367 26.982  -0.1001282     45.63167 
1 1 1 16  -10 28 f 153.116 21.757  30.406    7.8164  15.918    9.6895  57.402    13.226  106.797 33.653  207.791 27.003  -100.9936      43.14763 
1 1 1 16  -9  0  o 381.470 24.758  178.323   22.678  178.323   22.678  0.0000    0.0000  381.470 24.758  ?       ?       0.000000       24.75814 
1 1 1 16  -9  1  o 697.653 25.783  595.147   43.351  754.369   66.860  479.656   56.943  781.178 35.545  621.417 38.139  159.7610       52.13467 
1 1 1 16  -9  2  o 259.163 16.554  81.784    10.303  80.870    13.162  83.232    16.558  256.956 21.411  259.665 26.798  -2.709473      34.30081 
1 1 1 16  -9  3  o 369.606 30.506  168.578   26.979  0.0000    0.0000  168.578   26.979  ?       ?       369.606 30.506  0.000000       30.50577 
1 1 1 16  -9  4  f 310.434 15.418  117.079   11.519  105.107   16.425  128.667   16.159  292.819 23.429  324.661 20.724  -31.84183      31.27925 
1 1 1 16  -9  5  f 481.486 19.699  282.143   22.850  255.748   40.597  294.382   27.644  453.521 37.411  491.025 23.387  -37.50424      44.11919 
1 1 1 16  -9  6  o 511.770 26.328  320.721   32.420  325.572   46.845  316.262   44.915  511.664 38.198  504.668 37.124  6.996063       53.26616 
1 1 1 16  -9  7  o 463.229 27.658  263.382   30.790  263.382   30.790  0.0000    0.0000  463.229 27.658  ?       ?       0.000000       27.65801 
1 1 1 16  -9  8  o 1137.60 45.592  1623.03   124.963 1557.19   176.667 1688.95   176.781 1090.35 67.443  1139.42 64.528  -49.06860      93.34097 
1 1 1 16  -9  9  o 240.966 13.203  70.529    7.6514  75.923    10.325  63.961    11.395  249.508 17.247  228.321 20.904  21.18703       27.10072 
1 1 1 16  -9  10 o 233.803 20.566  67.039    11.491  0.0000    0.0000  67.039    11.491  ?       ?       233.803 20.566  0.000000       20.56644 
1 1 1 16  -9  11 o 167.866 15.200  34.457    6.0934  36.139    8.6905  32.831    8.5461  170.880 21.543  162.586 22.364  8.294220       31.05293 
1 1 1 16  -9  12 o 150.578 14.553  27.755    5.2246  30.701    6.2185  20.684    9.6337  158.141 16.532  127.011 31.557  31.12971       35.62547 
1 1 1 16  -9  13 o 116.257 22.379  17.059    6.0532  17.059    6.0532  0.0000    0.0000  116.257 22.379  ?       ?       0.000000       22.37906 
1 1 1 16  -9  14 o 535.722 22.528  351.815   29.071  324.727   40.913  379.440   41.317  509.982 33.414  552.631 31.093  -42.64972      45.64273 
1 1 1 16  -9  15 o 189.311 15.832  43.881    7.1696  35.755    8.7610  60.358    12.475  169.555 21.914  220.546 23.806  -50.99168      32.35715 
1 1 1 16  -9  16 o 212.443 26.096  56.461    13.104  0.0000    0.0000  56.461    13.104  ?       ?       212.443 26.096  0.000000       26.09625 
1 1 1 16  -9  17 o 65.031  22.778  4.6356    4.4144  14.584    5.6635  -10.7643  7.0464  106.985 22.635  44.962  21.687  62.02300       31.34726 
1 1 1 16  -9  18 o 198.902 17.282  48.688    8.2164  48.783    11.119  48.572    12.195  197.434 23.808  196.215 26.413  1.217972       35.55929 
1 1 1 16  -9  19 o 262.229 25.600  86.245    16.001  86.245    16.001  0.0000    0.0000  262.229 25.600  ?       ?       0.000000       25.59996 
1 1 1 16  -9  20 o 337.380 17.289  139.858   14.035  82.275    21.937  179.761   18.262  250.049 37.494  381.551 19.893  -131.5017      42.44434 
1 1 1 16  -9  21 o 244.550 18.319  73.950    10.737  46.933    14.563  106.124   15.892  189.124 33.101  291.445 22.767  -102.3210      40.17454 
1 1 1 16  -9  22 o 367.184 32.206  174.478   28.261  0.0000    0.0000  174.478   28.261  ?       ?       367.184 32.206  0.000000       32.20608 
1 1 1 16  -9  23 o 312.970 18.669  121.565   14.042  136.350   24.042  113.910   17.299  323.925 31.125  300.218 24.069  23.70673       39.34628 
1 1 1 16  -9  24 o 133.164 17.745  22.301    5.5630  16.526    7.0636  31.733    9.0272  111.781 26.568  156.725 24.673  -44.94317      36.25731 
1 1 1 16  -9  25 o 150.492 25.472  29.608    8.9246  29.608    8.9246  0.0000    0.0000  150.492 25.472  ?       ?       0.000000       25.47169 
1 1 1 16  -9  26 o 125.241 18.032  19.910    5.2952  12.494    6.1685  40.680    10.323  96.792  25.892  176.747 24.880  -79.95550      35.90880 
1 1 1 16  -9  27 o 185.947 19.070  43.822    8.4396  27.390    10.985  67.499    13.185  139.958 33.042  228.031 24.326  -88.07272      41.03111 
1 1 1 16  -9  28 o 358.854 35.138  179.901   30.052  0.0000    0.0000  179.901   30.052  ?       ?       358.854 35.138  0.000000       35.13787 
1 1 1 16  -8  0  o 73.880  22.194  6.7027    4.2762  4.6708    6.2733  8.4663    5.8444  71.573  26.846  83.596  26.107  -12.02322      37.44681 
1 1 1 16  -8  1  o 270.914 13.998  89.113    9.1242  97.782    12.851  80.302    12.956  283.170 18.907  256.140 21.140  27.03046       28.36136 
1 1 1 16  -8  2  o 287.410 26.456  101.652   18.152  0.0000    0.0000  101.652   18.152  ?       ?       287.410 26.456  0.000000       26.45636 
1 1 1 16  -8  3  o 75.995  23.262  7.0416    4.6673  -4.7276   6.8532  17.222    6.3740  52.516  24.038  116.906 23.401  -64.38981      33.54772 
1 1 1 16  -8  4  o 317.660 15.330  122.543   11.722  130.001   21.166  119.245   14.078  325.166 27.211  312.879 18.723  12.28677       33.03029 
1 1 1 16  -8  5  o 218.129 13.102  57.798    6.8678  60.043    9.7910  55.625    9.6358  221.667 18.463  213.233 18.914  8.434677       26.43139 
1 1 1 16  -8  6  o 272.499 17.530  90.449    11.471  90.449    11.471  0.0000    0.0000  272.499 17.530  ?       ?       0.000000       17.52973 
1 1 1 16  -8  7  o 735.085 29.023  662.366   51.405  646.130   72.604  678.687   72.793  720.069 41.946  738.560 40.985  -18.49139      58.64532 
1 1 1 16  -8  8  o 370.941 17.041  167.268   15.220  164.396   18.420  173.447   27.020  367.093 20.870  375.017 30.097  -7.924255      36.62492 
1 1 1 16  -8  9  f 366.233 23.882  164.222   21.000  0.0000    0.0000  164.222   21.000  ?       ?       366.233 23.882  0.000000       23.88175 
1 1 1 16  -8  10 o 198.347 14.310  47.917    6.8062  53.010    9.9320  43.408    9.3456  207.834 20.043  187.719 20.980  20.11563       29.01470 
1 1 1 16  -8  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -8  17 o 165.163 24.903  34.351    9.6215  37.041    12.846  30.914    14.521  169.420 32.590  153.051 39.147  16.36874       50.93747 
1 1 1 16  -8  18 o 56.847  21.550  2.8719    4.0668  5.0919    4.5070  -6.8568   9.4349  67.070  23.041  60.415  27.855  6.655151       36.14994 
1 1 1 16  -8  19 o 361.953 17.889  160.826   15.584  158.867   17.106  170.389   37.795  359.062 19.810  357.734 44.737  1.327301       48.92658 
1 1 1 16  -8  20 o 433.778 21.523  233.049   22.470  225.221   28.384  246.189   36.776  422.751 27.968  436.841 35.168  -14.09018      44.93280 
1 1 1 16  -8  21 o 331.272 29.936  140.125   23.684  0.0000    0.0000  140.125   23.684  ?       ?       331.272 29.936  0.000000       29.93638 
1 1 1 16  -8  22 o 147.086 15.944  26.829    5.5714  19.614    8.2422  32.900    7.5602  122.095 28.485  162.001 19.737  -39.90584      34.65500 
1 1 1 16  -8  23 o 63.584  23.204  4.2365    4.6299  -0.7943   5.9517  11.947    7.3680  54.702  23.877  95.964  29.199  -41.26173      37.71861 
1 1 1 16  -8  24 o 140.904 20.310  25.217    6.7096  16.300    7.4237  64.993    15.679  110.703 27.815  222.542 29.942  -111.8394      40.86794 
1 1 1 16  -8  25 o 107.836 23.455  15.259    5.9320  10.247    6.8294  30.659    11.971  88.966  28.281  149.106 34.011  -60.14008      44.23264 
1 1 1 16  -8  26 o 338.412 21.313  145.133   17.325  100.223   23.850  195.304   25.208  267.649 37.975  387.213 27.138  -119.5641      46.67485 
1 1 1 16  -8  27 f 124.761 28.110  21.139    8.2632  0.0000    0.0000  21.139    8.2632  ?       ?       124.761 28.110  0.000000       28.11020 
1 1 1 16  -8  28 o 121.682 32.195  20.885    9.6031  4.2737    11.318  63.585    18.146  81.343  34.136  210.561 37.048  -129.2184      50.37668 
1 1 1 16  -7  0  o 521.976 23.546  332.411   29.596  370.574   47.526  308.237   37.825  547.350 36.168  500.501 31.463  46.84836       47.93785 
1 1 1 16  -7  1  o 826.072 40.247  846.148   80.024  0.0000    0.0000  846.148   80.024  ?       ?       826.072 40.247  0.000000       40.24680 
1 1 1 16  -7  2  o 246.776 15.150  74.044    8.9827  67.272    14.347  78.410    11.520  233.497 25.884  253.474 18.963  -19.97699      32.08742 
1 1 1 16  -7  3  o 213.243 11.567  55.163    5.9324  54.164    8.2576  56.229    8.5282  210.773 16.356  214.748 16.578  -3.975418      23.28794 
1 1 1 16  -7  4  o 423.756 16.623  218.002   16.973  219.384   26.065  216.984   22.366  423.454 25.616  421.856 22.037  1.597717       33.79005 
1 1 1 16  -7  5  o 529.934 31.036  345.126   39.533  345.126   39.533  0.0000    0.0000  529.934 31.036  ?       ?       0.000000       31.03621 
1 1 1 16  -7  6  o 360.042 16.565  157.477   14.360  163.273   20.277  151.644   20.340  365.547 23.094  352.048 24.077  13.49866       33.36186 
1 1 1 16  -7  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -7  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -7  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -7  10 o 663.526 48.261  556.362   76.782  505.373   108.112 608.255   109.065 613.862 74.471  680.018 67.316  -66.15546      100.3859 
1 1 1 16  -7  11 o 636.117 47.189  511.875   71.953  511.875   71.953  0.0000    0.0000  636.117 47.189  ?       ?       0.000000       47.18851 
1 1 1 16  -7  12 o 504.652 22.681  311.351   27.563  290.205   44.261  324.746   35.228  481.529 38.391  513.552 28.525  -32.02283      47.82841 
1 1 1 16  -7  13 o 423.640 18.237  218.700   18.609  204.205   26.235  233.375   26.398  407.088 26.844  435.818 25.197  -28.73010      36.81708 
1 1 1 16  -7  14 o 106.789 25.517  14.546    6.4885  0.0000    0.0000  14.546    6.4885  ?       ?       106.789 25.517  0.000000       25.51663 
1 1 1 16  -7  15 f 247.930 15.369  74.980    9.1543  65.156    14.151  82.050    12.004  228.729 26.093  258.635 19.366  -29.90620      32.49435 
1 1 1 16  -7  16 o 184.498 15.709  41.701    6.9306  51.272    10.498  34.309    9.2269  203.488 21.705  165.530 23.770  37.95847       32.18842 
1 1 1 16  -7  17 o 116.703 17.099  16.950    4.6748  15.217    6.3673  18.976    6.8855  109.017 24.759  122.088 24.216  -13.07100      34.63253 
1 1 1 16  -7  18 o 331.276 28.640  137.707   22.681  137.707   22.681  0.0000    0.0000  331.276 28.640  ?       ?       0.000000       28.63954 
1 1 1 16  -7  19 o 341.539 20.469  143.974   16.800  142.988   23.419  145.020   24.114  336.639 29.101  338.690 29.794  -2.050964      41.64800 
1 1 1 16  -7  20 o 523.177 21.406  338.706   26.981  303.576   37.754  375.377   38.573  487.731 32.243  544.963 29.427  -57.23276      43.65302 
1 1 1 16  -7  21 o 243.398 26.041  75.008    15.065  0.0000    0.0000  75.008    15.065  ?       ?       243.398 26.041  0.000000       26.04108 
1 1 1 16  -7  22 o 162.738 16.970  32.888    6.5696  28.488    8.9269  38.088    9.7031  148.611 25.817  173.069 23.857  -24.45805      35.15227 
1 1 1 16  -7  23 o 266.919 18.638  88.553    11.935  70.643    16.613  107.657   17.158  232.778 30.279  291.427 24.617  -58.64822      39.02269 
1 1 1 16  -7  24 o 68.822  25.461  4.9415    5.6054  4.9415    5.6054  0.0000    0.0000  68.822  25.461  ?       ?       0.000000       25.46113 
1 1 1 16  -7  25 o 167.385 17.404  35.122    6.9306  19.696    8.1988  73.739    12.972  120.996 28.534  240.546 22.603  -119.5494      36.40139 
1 1 1 16  -7  26 o 132.629 31.824  24.263    10.059  0.0000    0.0000  24.263    10.059  ?       ?       132.629 31.824  0.000000       31.82364 
1 1 1 16  -7  27 o 83.368  23.861  9.1900    5.0462  5.2691    5.9515  19.218    9.5181  70.093  26.177  117.153 32.509  -47.06039      41.73816 
1 1 1 16  -7  28 o 141.344 18.309  25.494    6.1012  14.752    7.0470  57.648    12.193  103.772 27.637  209.601 24.560  -105.8288      36.97253 
1 1 1 16  -6  0  o 422.378 19.812  217.091   20.146  235.550   47.533  213.049   22.243  432.631 46.224  418.005 22.120  14.62540       51.24440 
1 1 1 16  -6  1  o 672.707 32.827  556.232   53.152  0.0000    0.0000  556.232   53.152  ?       ?       672.707 32.827  0.000000       32.82689 
1 1 1 16  -6  2  o 174.756 13.268  37.172    5.5562  40.887    7.7964  33.337    7.9203  182.751 17.900  164.451 20.386  18.30016       27.12896 
1 1 1 16  -6  3  o 48.973  19.958  1.0800    3.7167  5.5474    5.1624  -3.7276   5.3554  71.132  24.650  46.424  21.250  24.70781       32.54513 
1 1 1 16  -6  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -6  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -6  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -6  7  o 295.330 26.371  107.240   18.605  0.0000    0.0000  107.240   18.605  ?       ?       295.330 26.371  0.000000       26.37094 
1 1 1 16  -6  8  o 312.789 16.632  118.957   12.514  115.726   20.402  120.905   15.845  306.503 27.876  314.686 20.976  -8.182922      34.88659 
1 1 1 16  -6  9  o 370.076 16.581  166.413   14.777  172.521   26.747  163.730   17.728  374.123 29.861  366.507 20.113  7.616150       36.00246 
1 1 1 16  -6  10 o 448.393 21.442  245.216   23.144  232.318   30.144  263.737   36.123  434.585 28.895  462.021 32.594  -27.43546      43.55761 
1 1 1 16  -6  11 o 271.092 26.276  90.674    16.982  90.674    16.982  0.0000    0.0000  271.092 26.276  ?       ?       0.000000       26.27608 
1 1 1 16  -6  12 o 433.229 20.612  229.040   21.497  227.145   34.744  230.215   27.363  427.511 33.941  432.879 26.307  -5.368073      42.94297 
1 1 1 16  -6  13 o 366.845 17.739  163.980   15.664  138.024   25.303  180.109   19.946  332.920 31.870  383.655 21.622  -50.73505      38.51286 
1 1 1 16  -6  14 o 431.766 26.424  229.814   27.413  0.0000    0.0000  229.814   27.413  ?       ?       431.766 26.424  0.000000       26.42443 
1 1 1 16  -6  15 o 233.057 14.353  66.193    8.0366  57.069    12.836  72.074    10.307  214.095 25.324  242.648 17.716  -28.55299      30.90550 
1 1 1 16  -6  16 f 538.723 24.918  357.896   32.321  367.138   51.912  352.046   41.303  536.613 40.367  530.448 32.407  6.165833       51.76560 
1 1 1 16  -6  17 o 378.365 23.448  176.792   21.313  176.792   21.313  0.0000    0.0000  378.365 23.448  ?       ?       0.000000       23.44771 
1 1 1 16  -6  18 o 538.649 28.429  362.456   36.840  343.371   51.990  381.702   52.209  513.923 42.276  543.966 40.036  -30.04266      58.22461 
1 1 1 16  -6  19 o 174.127 15.199  37.259    6.3253  29.335    9.1719  44.446    8.7346  151.616 25.992  189.323 19.383  -37.70728      32.42400 
1 1 1 16  -6  20 o 273.352 26.897  94.376    17.520  0.0000    0.0000  94.376    17.520  ?       ?       273.352 26.897  0.000000       26.89655 
1 1 1 16  -6  21 o 83.250  18.534  8.8557    3.6293  12.688    4.2489  -1.4864   6.9798  100.089 18.256  58.197  25.616  41.89216       31.45603 
1 1 1 16  -6  22 o 96.065  20.576  11.858    4.6282  12.059    6.0246  11.568    7.2294  96.215  25.521  94.814  28.938  1.401550       38.58368 
1 1 1 16  -6  23 o 184.815 24.810  43.750    10.791  43.750    10.791  0.0000    0.0000  184.815 24.810  ?       ?       0.000000       24.81025 
1 1 1 16  -6  24 o 154.512 17.448  29.899    6.3948  20.094    8.6343  41.812    9.5174  122.338 29.565  181.209 22.219  -58.87117      36.98400 
1 1 1 16  -6  25 o 47.656  19.346  1.2943    3.4765  1.6708    3.9265  -0.0719   7.4788  51.234  20.646  62.251  26.973  -11.01733      33.96742 
1 1 1 16  -6  26 o 98.844  32.509  13.009    8.9773  0.0000    0.0000  13.009    8.9773  ?       ?       98.844  32.509  0.000000       32.50922 
1 1 1 16  -6  27 o 54.722  20.923  2.7966    3.8542  6.5043    4.3687  -10.2197  8.1856  71.374  22.611  49.601  23.782  21.77394       32.81517 
1 1 1 16  -6  28 o 329.668 21.392  139.363   16.934  86.328    22.865  203.789   25.201  241.675 40.628  392.590 26.749  -150.9148      48.64287 
1 1 1 16  -5  0  o 253.027 15.868  77.867    9.6444  0.0000    0.0000  77.867    9.6444  ?       ?       253.027 15.868  0.000000       15.86794 
1 1 1 16  -5  1  o 1113.25 43.643  1539.13   117.070 1516.77   204.805 1549.98   142.678 1070.83 79.794  1109.48 53.424  -38.65430      96.02731 
1 1 1 16  -5  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -5  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -5  4  o 899.575 32.537  992.977   70.547  1006.79   108.105 982.728   93.104  895.897 50.182  889.260 43.499  6.636658       66.41051 
1 1 1 16  -5  5  o 774.814 30.431  735.558   56.812  745.275   69.037  715.173   99.995  777.236 36.897  751.216 55.528  26.01990       66.66923 
1 1 1 16  -5  6  o 246.091 18.464  73.882    10.890  0.0000    0.0000  73.882    10.890  ?       ?       246.091 18.464  0.000000       18.46414 
1 1 1 16  -5  7  o 663.206 26.013  537.237   41.570  550.906   50.440  508.291   73.398  669.867 31.276  636.093 48.153  33.77496       57.41832 
1 1 1 16  -5  8  o 489.915 22.120  292.556   26.096  304.897   33.315  272.962   41.978  498.790 27.776  468.973 37.386  29.81662       46.57432 
1 1 1 16  -5  9  o 406.124 17.181  200.424   16.807  196.740   23.685  204.160   23.855  400.980 24.584  408.562 24.294  -7.581696      34.56261 
1 1 1 16  -5  10 o 317.410 27.586  124.120   20.930  124.120   20.930  0.0000    0.0000  317.410 27.586  ?       ?       0.000000       27.58644 
1 1 1 16  -5  11 o 387.955 21.660  183.830   20.206  178.960   28.605  188.681   28.547  380.316 31.435  390.848 30.495  -10.53232      43.79601 
1 1 1 16  -5  12 o 426.333 23.174  222.436   23.763  235.301   33.681  209.686   33.530  435.802 32.240  410.626 34.131  25.17590       46.95075 
1 1 1 16  -5  13 o 457.430 27.556  257.783   30.290  0.0000    0.0000  257.783   30.290  ?       ?       457.430 27.556  0.000000       27.55552 
1 1 1 16  -5  14 o 305.959 16.415  114.089   12.081  114.050   19.684  114.113   15.301  303.418 27.159  305.091 20.900  -1.672516      34.26973 
1 1 1 16  -5  15 o 222.274 14.303  60.228    7.6344  59.410    11.972  60.789    9.9110  219.066 22.978  222.561 18.616  -3.495239      29.57278 
1 1 1 16  -5  16 o 304.238 26.932  115.129   19.577  115.129   19.577  0.0000    0.0000  304.238 26.932  ?       ?       0.000000       26.93181 
1 1 1 16  -5  17 o 270.931 17.976  90.007    11.691  91.733    16.438  88.241    16.632  271.468 25.375  265.927 26.248  5.540314       36.50813 
1 1 1 16  -5  18 o 177.227 14.346  38.475    6.0857  38.899    7.6702  37.755    9.9982  177.439 18.161  173.141 24.611  4.297745       30.58658 
1 1 1 16  -5  19 o 183.984 24.694  42.703    10.692  0.0000    0.0000  42.703    10.692  ?       ?       183.984 24.694  0.000000       24.69365 
1 1 1 16  -5  20 o 46.712  18.705  1.3427    3.2014  0.5126    3.7230  3.6986    6.2717  46.779  19.601  67.786  26.480  -21.00666      32.94573 
1 1 1 16  -5  21 o 278.815 18.400  96.103    12.316  99.358    17.170  92.654    17.676  280.472 25.641  269.874 27.515  10.59747       37.61009 
1 1 1 16  -5  22 o 230.099 23.999  66.989    13.136  66.989    13.136  0.0000    0.0000  230.099 23.999  ?       ?       0.000000       23.99888 
1 1 1 16  -5  23 o 178.441 15.057  39.357    6.4262  41.780    10.313  37.818    8.2163  180.678 24.255  173.359 19.997  7.318573       31.43531 
1 1 1 16  -5  24 o 250.564 18.041  78.289    10.840  83.588    14.908  72.344    15.791  255.620 24.456  235.410 28.355  20.20958       37.44429 
1 1 1 16  -5  25 o 164.825 27.661  35.998    10.618  0.0000    0.0000  35.998    10.618  ?       ?       164.825 27.661  0.000000       27.66102 
1 1 1 16  -5  26 o 144.083 18.099  26.307    6.1571  23.966    7.6310  30.674    10.422  134.939 24.318  150.297 29.776  -15.35800      38.44513 
1 1 1 16  -5  27 o 78.750  22.160  8.1757    4.3895  6.5074    5.1512  12.599    8.3877  72.480  24.640  96.475  31.405  -23.99512      39.91749 
1 1 1 16  -5  28 o 86.110  25.644  9.9341    5.7278  9.9341    5.7278  0.0000    0.0000  86.110  25.644  ?       ?       0.000000       25.64411 
1 1 1 16  -4  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -4  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -4  2  o 359.506 40.799  161.548   34.786  161.548   34.786  0.0000    0.0000  359.506 40.799  ?       ?       0.000000       40.79944 
1 1 1 16  -4  3  o 536.973 21.134  350.785   27.344  378.198   38.809  323.762   38.532  555.713 29.028  513.459 31.232  42.25342       42.63829 
1 1 1 16  -4  4  o 713.751 27.916  622.692   48.011  600.721   84.564  633.142   58.321  691.069 51.046  717.677 33.755  -26.60748      61.19711 
1 1 1 16  -4  5  o 97.120  23.707  11.934    5.5092  0.0000    0.0000  11.934    5.5092  ?       ?       97.120  23.707  0.000000       23.70695 
1 1 1 16  -4  6  o 347.198 15.198  146.286   12.708  145.123   22.044  146.866   15.553  343.912 26.760  347.430 18.611  -3.517181      32.59540 
1 1 1 16  -4  7  o 543.412 20.336  359.191   26.632  363.574   35.075  353.225   40.924  545.222 26.728  535.946 31.771  9.275879       41.51839 
1 1 1 16  -4  8  o 300.571 17.710  109.967   12.794  115.050   27.314  108.539   14.481  303.044 38.179  298.227 20.232  4.816833       43.20901 
1 1 1 16  -4  9  o 136.943 20.871  23.310    6.6825  23.310    6.6825  0.0000    0.0000  136.943 20.871  ?       ?       0.000000       20.87141 
1 1 1 16  -4  10 o 277.147 13.799  93.256    9.2042  85.925    12.887  100.890   13.151  265.090 20.290  287.572 19.049  -22.48291      27.83076 
1 1 1 16  -4  11 o 248.241 12.938  74.821    7.7270  72.830    10.768  76.934    11.095  244.178 18.401  250.994 18.438  -6.815781      26.04947 
1 1 1 16  -4  12 o 222.711 23.730  61.221    12.563  0.0000    0.0000  61.221    12.563  ?       ?       222.711 23.730  0.000000       23.73023 
1 1 1 16  -4  13 o 192.964 14.291  45.400    6.6103  48.312    8.5417  41.052    10.437  198.527 18.018  181.628 24.421  16.89900       30.34830 
1 1 1 16  -4  14 o 351.237 17.752  150.493   15.004  146.687   18.991  156.816   24.475  345.556 22.893  355.599 28.755  -10.04236      36.75462 
1 1 1 16  -4  15 o 520.400 30.497  336.733   38.148  336.733   38.148  0.0000    0.0000  520.400 30.497  ?       ?       0.000000       30.49739 
1 1 1 16  -4  16 o 187.919 12.354  43.020    5.5736  47.262    7.8511  38.710    7.9136  196.293 16.726  177.108 18.795  19.18520       25.15958 
1 1 1 16  -4  17 o 102.391 18.467  13.192    4.3971  15.531    6.1616  10.764    6.2768  110.252 23.844  92.201  26.681  18.05067       35.78277 
1 1 1 16  -4  18 o 266.624 25.618  88.902    16.287  0.0000    0.0000  88.902    16.287  ?       ?       266.624 25.618  0.000000       25.61768 
1 1 1 16  -4  19 o 143.594 16.860  25.561    5.7336  25.752    8.0722  25.367    8.1453  142.201 24.391  140.981 24.838  1.219513       34.81164 
1 1 1 16  -4  20 o 138.326 15.255  23.661    5.0101  26.484    8.0787  21.897    6.3865  144.108 24.069  131.661 20.781  12.44705       31.79853 
1 1 1 16  -4  21 f 343.002 29.352  150.354   24.072  150.354   24.072  0.0000    0.0000  343.002 29.352  ?       ?       0.000000       29.35166 
1 1 1 16  -4  22 o 289.663 16.016  103.368   11.157  100.841   13.888  107.966   18.732  284.331 20.367  290.803 26.990  -6.471710      33.81240 
1 1 1 16  -4  23 o 91.471  21.026  10.842    4.5459  7.9180    6.0135  14.741    6.9442  80.179  26.617  105.546 27.111  -25.36695      37.99289 
1 1 1 16  -4  24 o 122.136 28.132  19.962    8.1240  0.0000    0.0000  19.962    8.1240  ?       ?       122.136 28.132  0.000000       28.13190 
1 1 1 16  -4  25 o 125.098 18.059  19.874    5.2963  19.011    6.6946  21.318    8.6593  120.216 23.908  125.355 29.164  -5.139267      37.71107 
1 1 1 16  -4  26 o 112.220 15.866  15.909    4.1788  12.947    4.8520  24.418    8.2231  99.493  20.867  135.288 26.122  -35.79412      33.43374 
1 1 1 16  -4  27 o 76.868  24.380  7.6671    5.0779  7.6671    5.0779  0.0000    0.0000  76.868  24.380  ?       ?       0.000000       24.38016 
1 1 1 16  -4  28 o 198.201 20.423  50.450    9.6328  51.614    10.958  46.492    20.206  198.766 23.276  168.957 47.544  29.80875       52.93573 
1 1 1 16  -3  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  -3  1  o 812.182 34.671  811.028   67.827  817.810   75.535  782.793   154.122 813.834 38.554  764.411 84.947  49.42285       93.28638 
1 1 1 16  -3  2  o 725.566 28.373  643.572   49.605  664.143   60.747  602.402   85.937  734.961 34.331  691.852 51.827  43.10895       62.16621 
1 1 1 16  -3  3  o 818.250 35.107  823.607   69.191  856.685   88.791  772.465   110.405 829.900 44.479  779.154 59.134  50.74646       73.99474 
1 1 1 16  -3  4  f 411.430 16.001  205.383   15.864  217.516   20.892  188.862   24.378  422.743 20.532  392.866 25.846  29.87738       33.00878 
1 1 1 16  -3  5  o 432.212 33.002  230.300   34.176  0.0000    0.0000  230.300   34.176  ?       ?       432.212 33.002  0.000000       33.00198 
1 1 1 16  -3  6  o 186.836 13.523  42.471    6.0584  39.349    10.205  44.169    7.5287  178.165 24.363  190.192 16.561  -12.02654      29.45899 
1 1 1 16  -3  7  o 336.727 16.715  137.785   13.546  145.756   17.364  125.393   21.650  345.721 20.901  319.136 28.396  26.58441       35.25890 
1 1 1 16  -3  8  o 677.110 49.315  577.381   80.062  577.381   80.062  0.0000    0.0000  677.110 49.315  ?       ?       0.000000       49.31479 
1 1 1 16  -3  9  o 410.892 22.346  206.082   22.084  193.904   31.214  218.286   31.249  395.943 32.953  420.820 30.975  -24.87695      45.22523 
1 1 1 16  -3  10 o 708.730 31.127  617.806   53.130  604.246   84.934  626.523   68.098  690.015 51.353  709.513 39.916  -19.49817      65.04218 
1 1 1 16  -3  11 o 42.290  19.703  -4.5744   4.9105  0.0000    0.0000  -4.5744   4.9105  ?       ?       42.290  19.703  0.000000       19.70349 
1 1 1 16  -3  12 o 223.437 16.373  60.919    8.7709  64.772    12.382  57.040    12.425  229.341 22.660  214.725 24.401  14.61627       33.29966 
1 1 1 16  -3  13 o 446.186 27.501  245.409   29.480  237.538   50.655  249.440   36.251  429.039 49.830  447.506 33.804  -18.46710      60.21389 
1 1 1 16  -3  14 o 483.564 36.845  293.819   42.691  293.819   42.691  0.0000    0.0000  483.564 36.845  ?       ?       0.000000       36.84545 
1 1 1 16  -3  15 o 428.704 27.059  227.512   27.863  220.645   33.932  241.725   48.820  419.258 33.810  431.081 47.707  -11.82254      58.47227 
1 1 1 16  -3  16 o 37.562  16.821  -1.3932   3.1428  -4.1238   4.0439  2.7716    4.9942  37.636  17.647  60.484  23.630  -22.84818      29.49211 
1 1 1 16  -3  17 o 196.468 22.962  48.125    10.686  0.0000    0.0000  48.125    10.686  ?       ?       196.468 22.962  0.000000       22.96214 
1 1 1 16  -3  18 o 342.208 17.431  143.582   14.354  143.210   18.167  144.200   23.415  340.121 22.246  338.427 28.936  1.694397       36.49926 
1 1 1 16  -3  19 o 73.415  20.834  6.8219    3.8632  10.624    5.5890  3.3431    5.3460  90.929  24.786  63.409  24.538  27.51991       34.87769 
1 1 1 16  -3  20 o 265.583 17.767  87.020    11.326  88.661    15.992  85.368    16.044  265.216 25.281  259.930 25.912  5.285950       36.20140 
1 1 1 16  -3  21 o 56.552  21.421  2.9269    4.0162  2.9701    4.6120  2.7915    8.1698  59.113  22.814  71.780  29.460  -12.66658      37.26105 
1 1 1 16  -3  22 f 339.440 20.175  143.608   16.458  130.948   22.947  157.018   23.618  317.915 30.263  349.859 28.201  -31.94473      41.36578 
1 1 1 16  -3  23 o 251.936 26.756  81.843    16.025  0.0000    0.0000  81.843    16.025  ?       ?       251.936 26.756  0.000000       26.75573 
1 1 1 16  -3  24 o 123.795 18.317  19.450    5.3093  16.719    7.1088  22.895    7.9843  111.928 26.685  131.630 26.047  -19.70174      37.29016 
1 1 1 16  -3  25 o 278.093 18.460  97.074    12.324  88.319    16.994  106.784   17.898  259.216 27.578  286.348 26.179  -27.13196      38.02493 
1 1 1 16  -3  26 o 60.089  22.876  3.5049    4.5946  3.5049    4.5946  0.0000    0.0000  60.089  22.876  ?       ?       0.000000       22.87618 
1 1 1 16  -3  27 o 261.293 18.321  86.349    11.484  91.491    15.687  80.410    16.858  264.042 24.903  243.845 29.217  20.19678       38.39020 
1 1 1 16  -2  0  o 998.864 39.653  1232.63   95.432  1261.77   166.998 1218.50   116.291 986.628 70.576  987.225 48.945  -0.5970459     85.88675 
1 1 1 16  -2  1  o 705.286 50.292  624.367   85.072  624.367   85.072  0.0000    0.0000  705.286 50.292  ?       ?       0.000000       50.29202 
1 1 1 16  -2  2  o 764.673 29.891  715.676   55.076  759.360   77.920  672.062   77.857  782.830 41.376  735.049 44.076  47.78131       60.45376 
1 1 1 16  -2  3  o 498.067 20.310  301.678   24.370  298.792   43.209  303.024   29.512  491.609 36.670  498.322 24.607  -6.713440      44.16103 
1 1 1 16  -2  4  o 390.107 23.645  185.825   22.164  0.0000    0.0000  185.825   22.164  ?       ?       390.107 23.645  0.000000       23.64480 
1 1 1 16  -2  5  o 325.436 15.010  128.531   11.762  143.872   21.393  121.885   14.080  342.594 26.061  316.444 18.511  26.14969       31.96611 
1 1 1 16  -2  6  o 224.846 11.993  61.330    6.4865  57.738    9.3220  64.702    9.0316  217.460 17.915  230.490 16.336  -13.02946      24.24507 
1 1 1 16  -2  7  o 752.172 43.284  704.682   78.268  704.682   78.268  0.0000    0.0000  752.172 43.284  ?       ?       0.000000       43.28359 
1 1 1 16  -2  8  o 427.637 19.713  222.586   20.297  212.221   32.798  229.019   25.840  414.440 33.053  432.750 24.837  -18.31009      41.34508 
1 1 1 16  -2  9  o 430.048 18.089  224.867   18.739  223.366   33.582  225.546   22.582  425.076 32.981  429.994 21.824  -4.917938      39.54797 
1 1 1 16  -2  10 o 349.576 21.905  149.351   18.394  0.0000    0.0000  149.351   18.394  ?       ?       349.576 21.905  0.000000       21.90535 
1 1 1 16  -2  11 o 673.337 30.024  557.904   48.684  583.745   77.975  541.395   62.325  679.002 47.874  658.798 39.365  20.20392       61.98000 
1 1 1 16  -2  12 o 173.718 12.674  36.746    5.2787  31.891    7.5024  41.506    7.4287  160.695 19.753  184.108 16.902  -23.41350      25.99731 
1 1 1 16  -2  13 o 527.300 24.034  340.967   30.515  348.809   49.144  336.047   38.929  526.767 38.918  520.739 31.107  6.027893       49.82214 
1 1 1 16  -2  14 o 376.823 30.322  176.745   27.353  176.745   27.353  0.0000    0.0000  376.823 30.322  ?       ?       0.000000       30.32227 
1 1 1 16  -2  15 o 459.299 24.516  260.065   27.087  262.697   38.285  257.428   38.327  456.766 34.985  451.910 35.413  4.856018       49.77914 
1 1 1 16  -2  16 o 418.872 20.138  215.242   20.305  211.325   25.736  221.701   33.048  412.861 25.952  419.625 32.884  -6.764740      41.89094 
1 1 1 16  -2  17 o 267.207 24.722  88.960    15.768  0.0000    0.0000  88.960    15.768  ?       ?       267.207 24.722  0.000000       24.72245 
1 1 1 16  -2  18 o 90.359  17.322  10.314    3.6412  9.4179    4.8539  11.468    5.5066  85.815  22.973  94.444  24.081  -8.628517      33.28146 
1 1 1 16  -2  19 o 307.551 18.720  116.681   13.834  124.026   19.588  109.371   19.540  314.025 26.072  293.924 27.870  20.10123       38.16400 
1 1 1 16  -2  20 o 104.898 24.510  14.270    6.0949  14.270    6.0949  0.0000    0.0000  104.898 24.510  ?       ?       0.000000       24.51042 
1 1 1 16  -2  21 o 141.820 13.302  24.770    4.5012  32.514    7.6502  20.669    5.5668  160.827 20.144  128.180 18.525  32.64668       27.36705 
1 1 1 16  -2  22 o 227.871 16.753  64.324    9.1521  59.489    12.577  69.766    13.343  215.955 24.559  234.361 23.917  -18.40616      34.28069 
1 1 1 16  -2  23 o 234.789 25.604  70.979    14.278  0.0000    0.0000  70.979    14.278  ?       ?       234.789 25.604  0.000000       25.60376 
1 1 1 16  -2  24 o 247.087 17.528  76.282    10.388  83.141    14.548  69.148    14.838  254.367 23.973  229.775 27.279  24.59116       36.31611 
1 1 1 16  -2  25 o 55.596  19.525  3.5041    3.2450  5.8590    3.6650  -5.0400   6.9810  67.739  20.590  51.162  23.719  16.57710       31.40939 
1 1 1 16  -2  26 o 118.820 21.067  18.420    5.8220  19.202    6.4212  14.806    13.803  120.621 22.887  106.079 39.814  14.54227       45.92351 
1 1 1 16  -2  27 o 141.950 16.735  25.528    5.6250  26.618    7.3108  23.946    8.8063  142.703 21.920  131.918 28.486  10.78500       35.94361 
1 1 1 16  -1  0  o 427.087 21.474  222.148   22.071  222.148   22.071  0.0000    0.0000  427.087 21.474  ?       ?       0.000000       21.47390 
1 1 1 16  -1  1  o 496.776 18.299  299.690   21.909  307.528   28.791  288.906   33.771  502.208 23.814  485.562 28.940  16.64590       37.47797 
1 1 1 16  -1  2  o 306.360 13.797  113.826   10.178  118.250   14.322  109.312   14.467  311.612 19.130  299.413 20.131  12.19876       27.77041 
1 1 1 16  -1  3  o 245.980 23.049  74.216    13.528  0.0000    0.0000  74.216    13.528  ?       ?       245.980 23.049  0.000000       23.04884 
1 1 1 16  -1  4  o 495.627 20.118  298.728   24.022  297.158   33.893  300.313   34.052  492.465 28.631  495.086 28.611  -2.620667      40.47595 
1 1 1 16  -1  5  o 983.672 33.053  1187.98   78.383  1165.69   110.790 1210.31   110.910 965.695 47.668  984.654 46.790  -18.95929      66.79431 
1 1 1 16  -1  6  f 400.417 20.494  195.266   19.745  195.266   19.745  0.0000    0.0000  400.417 20.494  ?       ?       0.000000       20.49375 
1 1 1 16  -1  7  o 339.487 18.119  140.227   14.797  128.749   21.290  150.953   20.580  323.551 27.516  351.169 24.427  -27.61862      36.79412 
1 1 1 16  -1  8  o 383.347 16.192  178.465   14.951  171.207   26.839  181.731   18.004  372.701 30.083  386.349 19.364  -13.64758      35.77665 
1 1 1 16  -1  9  o 564.983 27.639  391.294   37.585  0.0000    0.0000  391.294   37.585  ?       ?       564.983 27.639  0.000000       27.63867 
1 1 1 16  -1  10 f 318.692 15.610  123.443   11.974  120.860   27.557  124.044   13.295  310.337 37.543  319.218 17.316  -8.881714      41.34372 
1 1 1 16  -1  11 o 366.914 17.814  163.922   15.733  165.449   25.628  162.999   19.931  365.980 29.249  364.890 22.738  1.090179       37.04703 
1 1 1 16  -1  12 o 481.720 22.208  283.786   25.759  282.638   41.556  284.503   32.825  475.587 36.471  480.357 28.432  -4.770111      46.24434 
1 1 1 16  -1  13 o 501.057 38.488  316.000   46.202  316.000   46.202  0.0000    0.0000  501.057 38.488  ?       ?       0.000000       38.48830 
1 1 1 16  -1  14 o 499.351 22.888  306.123   27.519  297.289   35.047  320.328   44.441  489.237 29.814  504.286 36.755  -15.04913      47.32654 
1 1 1 16  -1  15 o 553.811 24.609  378.174   32.821  391.345   41.868  357.177   52.864  559.919 31.095  527.867 41.823  32.05109       52.11571 
1 1 1 16  -1  16 o 238.897 23.819  70.965    13.555  0.0000    0.0000  70.965    13.555  ?       ?       238.897 23.819  0.000000       23.81933 
1 1 1 16  -1  17 o 335.039 19.454  138.082   15.668  130.556   22.047  145.763   22.271  322.257 28.635  341.253 27.258  -18.99518      39.53486 
1 1 1 16  -1  18 o 94.638  18.219  11.340    4.0116  16.435    6.0614  7.3695    5.3511  113.331 22.942  77.788  25.065  35.54359       33.97940 
1 1 1 16  -1  19 f 129.262 23.010  21.324    6.9176  21.324    6.9176  0.0000    0.0000  129.262 23.010  ?       ?       0.000000       23.01037 
1 1 1 16  -1  20 o 305.527 15.721  114.683   11.557  118.550   14.556  108.086   19.011  309.170 19.602  291.505 27.332  17.66501       33.63460 
1 1 1 16  -1  21 o 49.705  19.129  2.0866    3.2359  -0.9761   4.8178  4.6038    4.3677  48.627  21.347  64.230  22.644  -15.60266      31.12017 
1 1 1 16  -1  22 o 308.334 27.851  122.626   20.508  0.0000    0.0000  122.626   20.508  ?       ?       308.334 27.851  0.000000       27.85063 
1 1 1 16  -1  23 o 283.198 18.238  100.129   12.403  83.310    17.292  117.951   17.801  251.960 28.953  303.544 24.498  -51.58417      37.92679 
1 1 1 16  -1  24 o 74.162  19.456  7.1484    3.5262  8.9174    4.7602  4.9972    5.2492  82.427  23.034  67.567  24.699  14.85977       33.77304 
1 1 1 16  -1  25 o 232.385 23.791  69.968    13.159  69.968    13.159  0.0000    0.0000  232.385 23.791  ?       ?       0.000000       23.79123 
1 1 1 16  -1  26 o 89.705  20.367  10.598    4.3098  9.4155    5.5819  12.344    6.7818  84.089  25.379  95.153  27.792  -11.06413      37.63596 
1 1 1 16  0   0  o 653.427 25.450  520.856   40.071  485.544   70.361  537.806   48.749  622.956 47.134  662.468 30.562  -39.51215      56.17516 
1 1 1 16  0   1  o 391.728 18.325  186.509   17.282  185.785   21.942  187.693   28.050  390.125 23.404  390.758 29.962  -0.6329651     38.01913 
1 1 1 16  0   2  o 136.810 17.341  23.048    5.5991  0.0000    0.0000  23.048    5.5991  ?       ?       136.810 17.341  0.000000       17.34090 
1 1 1 16  0   3  o 186.134 11.622  42.065    5.1967  52.017    7.3250  31.981    7.3737  206.740 14.773  161.203 19.332  45.53648       24.33037 
1 1 1 16  0   4  o 230.966 11.748  64.690    6.5295  66.981    7.8117  59.377    11.895  234.828 13.840  219.812 22.742  15.01563       26.62273 
1 1 1 16  0   5  o 164.351 13.717  32.923    5.3932  33.431    6.1713  31.280    11.096  165.387 15.642  157.336 30.310  8.050446       34.10831 
1 1 1 16  0   6  o 172.745 15.893  36.464    6.5538  36.464    6.5538  0.0000    0.0000  172.745 15.893  ?       ?       0.000000       15.89271 
1 1 1 16  0   7  o 569.698 22.655  395.608   31.097  387.412   55.009  399.458   37.700  557.604 41.153  571.189 27.419  -13.58514      49.45050 
1 1 1 16  0   8  o 228.583 13.012  63.455    7.1513  54.277    11.506  69.231    9.1284  209.877 23.090  238.447 15.949  -28.57002      28.06253 
1 1 1 16  0   9  o 383.983 23.549  180.398   21.726  0.0000    0.0000  180.398   21.726  ?       ?       383.983 23.549  0.000000       23.54929 
1 1 1 16  0   10 o 161.191 13.509  31.692    5.2087  35.399    8.3471  29.329    6.6658  169.293 20.864  154.328 18.243  14.96487       27.71454 
1 1 1 16  0   11 o 188.117 12.611  43.051    5.6941  45.503    7.1056  38.652    9.5190  193.070 15.371  176.549 22.870  16.52089       27.55532 
1 1 1 16  0   12 o 499.705 29.190  308.472   35.062  308.472   35.062  0.0000    0.0000  499.705 29.190  ?       ?       0.000000       29.19049 
1 1 1 16  0   13 o 497.221 22.431  303.046   26.857  277.980   43.144  318.904   34.317  469.306 38.415  507.918 28.095  -38.61261      47.59216 
1 1 1 16  0   14 o 362.750 20.316  161.316   17.721  159.697   25.043  162.940   25.080  358.011 29.229  361.752 28.959  -3.740997      41.14511 
1 1 1 16  0   15 o 743.448 43.496  712.248   77.728  0.0000    0.0000  712.248   77.728  ?       ?       743.448 43.496  0.000000       43.49588 
1 1 1 16  0   16 o 237.353 16.299  69.019    9.2829  69.631    13.144  68.410    13.113  236.619 23.311  234.465 23.481  2.153259       33.08658 
1 1 1 16  0   17 o 60.811  19.061  4.4983    3.1125  7.4318    4.4116  1.5909    4.3919  76.827  22.408  53.822  21.783  23.00578       31.25091 
1 1 1 16  0   18 o 341.095 28.982  147.441   23.641  147.441   23.641  0.0000    0.0000  341.095 28.982  ?       ?       0.000000       28.98224 
1 1 1 16  0   19 o 67.792  18.652  5.8365    3.1482  6.8478    4.5441  4.9031    4.3656  74.181  22.997  65.623  22.672  8.558632       32.29370 
1 1 1 16  0   20 o 177.251 15.455  38.792    6.5474  39.874    9.2015  37.683    9.3184  177.781 21.901  172.395 22.959  5.385925       31.72979 
1 1 1 16  0   21 o 54.194  20.911  2.4968    3.8739  0.0000    0.0000  2.4968    3.8739  ?       ?       54.194  20.911  0.000000       20.91086 
1 1 1 16  0   22 o 72.144  17.533  6.6963    3.0235  5.2858    4.0902  8.3956    4.4892  66.145  21.951  80.450  22.327  -14.30460      31.31075 
1 1 1 16  0   23 o 70.557  19.116  6.4322    3.3365  2.9092    4.7101  9.9806    4.7271  58.768  22.951  87.198  22.353  -28.42984      32.03717 
1 1 1 16  0   24 o 406.394 34.908  226.667   33.918  226.667   33.918  0.0000    0.0000  406.394 34.908  ?       ?       0.000000       34.90808 
1 1 1 16  0   25 o 164.452 15.728  33.901    6.1686  37.369    8.3239  29.676    9.1872  170.555 20.635  148.850 26.539  21.70502       33.61690 
1 1 1 16  0   26 o 97.039  17.805  12.170    4.0177  14.486    5.4580  9.4302    5.9357  104.421 22.327  84.189  26.313  20.23196       34.50867 
1 1 1 16  1   0  o 431.048 16.491  225.481   17.129  229.043   26.265  222.844   22.596  432.919 25.239  427.641 21.960  5.277771       33.45517 
1 1 1 16  1   1  o 133.830 17.434  22.076    5.4992  0.0000    0.0000  22.076    5.4992  ?       ?       133.830 17.434  0.000000       17.43432 
1 1 1 16  1   2  o 187.020 14.825  42.618    6.6390  35.436    9.0113  51.144    9.8186  169.247 22.620  204.261 20.174  -35.01460      30.30893 
1 1 1 16  1   3  o 197.175 10.132  47.124    4.8068  46.174    6.2363  48.516    7.5447  194.874 13.336  199.497 15.794  -4.622787      20.67090 
1 1 1 16  1   4  o 1000.86 38.571  1237.73   93.025  1211.85   131.414 1263.72   131.700 978.056 55.887  999.747 54.774  -21.69080      78.25327 
1 1 1 16  1   5  f 328.712 26.326  132.631   20.717  132.631   20.717  0.0000    0.0000  328.712 26.326  ?       ?       0.000000       26.32579 
1 1 1 16  1   6  o 114.088 13.494  15.975    3.6448  21.715    5.3422  10.976    4.9855  132.744 17.064  93.140  22.439  39.60429       28.18970 
1 1 1 16  1   7  o 483.756 19.515  284.725   22.745  289.879   32.118  279.541   32.214  486.264 27.471  477.322 28.079  8.941650       39.28171 
1 1 1 16  1   8  o 731.410 53.108  680.594   93.139  0.0000    0.0000  680.594   93.139  ?       ?       731.410 53.108  0.000000       53.10814 
1 1 1 16  1   9  f 372.615 15.464  168.633   13.881  175.217   16.626  153.487   25.216  379.389 18.205  352.447 29.918  26.94250       35.02136 
1 1 1 16  1   10 o 427.332 22.786  223.365   23.422  219.303   33.003  227.488   33.247  420.490 32.768  428.441 32.382  -7.951019      46.06948 
1 1 1 16  1   11 o 448.060 33.638  249.785   36.122  249.785   36.122  0.0000    0.0000  448.060 33.638  ?       ?       0.000000       33.63831 
1 1 1 16  1   12 o 353.010 19.464  152.317   16.524  156.877   23.222  147.640   23.518  356.194 27.211  345.097 28.481  11.09760       39.38994 
1 1 1 16  1   13 o 289.006 16.360  101.918   11.368  104.466   12.956  93.389    23.702  292.184 18.461  270.568 37.274  21.61676       41.59497 
1 1 1 16  1   14 o 390.319 30.817  190.630   28.804  0.0000    0.0000  190.630   28.804  ?       ?       390.319 30.817  0.000000       30.81698 
1 1 1 16  1   15 o 166.439 12.143  33.796    4.8456  32.700    8.0218  34.425    6.0803  162.005 21.004  167.496 15.202  -5.491226      25.92772 
1 1 1 16  1   16 o 368.250 20.804  167.158   18.420  163.359   26.016  170.978   26.085  359.939 30.218  368.621 29.558  -8.682098      42.27038 
1 1 1 16  1   17 o 186.250 21.675  43.358    9.5644  43.358    9.5644  0.0000    0.0000  186.250 21.675  ?       ?       0.000000       21.67514 
1 1 1 16  1   18 f 142.533 14.519  25.055    4.9265  29.914    7.1078  20.563    6.8345  154.676 19.464  126.831 23.174  27.84486       30.26359 
1 1 1 16  1   19 o 265.518 14.190  86.394    9.0633  90.205    11.210  79.199    15.402  270.370 17.263  249.857 25.909  20.51338       31.13361 
1 1 1 16  1   20 o 106.552 23.358  14.737    5.8425  0.0000    0.0000  14.737    5.8425  ?       ?       106.552 23.358  0.000000       23.35765 
1 1 1 16  1   21 o 116.756 15.344  17.032    4.2206  20.737    6.0517  13.523    5.8893  127.571 20.331  101.555 24.338  26.01532       31.71283 
1 1 1 16  1   22 o 296.014 18.331  109.394   13.036  109.549   18.253  109.232   18.623  291.277 26.237  290.400 26.868  0.8778992      37.55335 
1 1 1 16  1   23 o 48.884  19.613  1.5825    3.5271  1.5825    3.5271  0.0000    0.0000  48.884  19.613  ?       ?       0.000000       19.61341 
1 1 1 16  1   24 o 137.145 14.498  23.487    4.7278  20.156    6.5682  27.068    6.8106  123.951 22.789  145.324 19.937  -21.37270      30.27870 
1 1 1 16  1   25 o 322.169 19.725  131.988   15.269  148.523   21.232  114.280   21.973  335.205 26.451  288.015 32.149  47.18948       41.63136 
1 1 1 16  1   26 o 44.702  19.216  0.0384    3.7375  0.0000    0.0000  0.0384    3.7375  ?       ?       44.702  19.216  0.000000       19.21622 
1 1 1 16  2   0  o 1026.40 49.787  1320.38   123.003 0.0000    0.0000  1320.38   123.003 ?       ?       1026.40 49.787  0.000000       49.78717 
1 1 1 16  2   1  o 693.562 26.658  587.545   44.553  566.231   62.815  609.121   63.202  676.505 38.621  702.253 37.413  -25.74768      53.77104 
1 1 1 16  2   2  o 121.151 13.092  17.968    3.7686  18.626    4.9473  17.059    5.8168  122.780 17.158  116.677 21.440  6.102524       27.46021 
1 1 1 16  2   3  o 214.202 11.128  55.638    5.7351  57.514    8.0144  53.669    8.2104  217.355 15.372  209.808 16.338  7.547104       22.43273 
1 1 1 16  2   4  o 55.029  20.384  2.8461    3.5950  2.8461    3.5950  0.0000    0.0000  55.029  20.384  ?       ?       0.000000       20.38449 
1 1 1 16  2   5  o 322.962 15.930  126.718   12.382  127.335   19.935  126.330   15.800  322.082 25.854  321.803 20.442  0.2789001      32.95955 
1 1 1 16  2   6  o 615.767 24.355  462.882   36.135  454.558   50.947  471.309   51.260  606.625 34.935  617.908 34.499  -11.28259      49.09768 
1 1 1 16  2   7  o 51.501  20.310  1.7977    3.7194  0.0000    0.0000  1.7977    3.7194  ?       ?       51.501  20.310  0.000000       20.31001 
1 1 1 16  2   8  o 608.342 23.830  452.062   34.931  428.681   61.647  463.119   42.393  584.124 44.039  614.139 28.672  -30.01440      52.54960 
1 1 1 16  2   9  o 389.482 18.086  184.689   16.959  184.769   27.234  184.639   21.675  386.892 29.376  388.360 23.224  -1.468536      37.44749 
1 1 1 16  2   10 o 110.154 16.780  15.067    4.3217  15.067    4.3217  0.0000    0.0000  110.154 16.780  ?       ?       0.000000       16.78002 
1 1 1 16  2   11 o 656.019 32.937  534.418   51.998  538.505   73.399  530.299   73.675  649.166 47.155  643.734 47.746  5.432129       67.10651 
1 1 1 16  2   12 o 395.403 21.472  191.658   20.420  204.106   28.780  179.038   28.978  405.336 29.615  378.589 32.004  26.74725       43.60369 
1 1 1 16  2   13 o 162.725 16.694  32.570    6.4654  0.0000    0.0000  32.570    6.4654  ?       ?       162.725 16.694  0.000000       16.69380 
1 1 1 16  2   14 o 587.457 30.142  430.821   42.606  422.819   60.128  438.890   60.382  571.545 43.912  582.971 43.209  -11.42572      61.60622 
1 1 1 16  2   15 o 173.877 14.839  37.074    6.1697  40.735    9.0399  33.881    8.4414  180.955 21.087  164.651 21.769  16.30418       30.30758 
1 1 1 16  2   16 o 117.552 18.381  17.323    5.0458  19.537    6.6391  14.295    7.7637  123.866 23.049  105.180 29.425  18.68559       37.37817 
1 1 1 16  2   17 o 387.117 25.596  187.855   23.787  195.126   28.908  172.610   41.860  391.345 30.847  353.040 50.554  38.30493       59.22200 
1 1 1 16  2   18 o 184.175 15.443  41.798    6.8034  39.965    9.4820  43.744    9.7673  178.018 22.569  186.508 22.122  -8.489670      31.60305 
1 1 1 16  2   19 o 365.469 30.421  172.046   26.598  0.0000    0.0000  172.046   26.598  ?       ?       365.469 30.421  0.000000       30.42105 
1 1 1 16  2   20 o 181.762 15.136  40.832    6.5817  39.605    9.0802  42.191    9.5538  176.841 21.724  182.436 22.144  -5.594559      31.02096 
1 1 1 16  2   21 o 149.476 15.257  27.777    5.4286  28.349    7.6137  27.186    7.7423  148.848 21.836  145.340 22.816  3.508331       31.58106 
1 1 1 16  2   22 o 170.273 20.277  36.860    8.1719  36.860    8.1719  0.0000    0.0000  170.273 20.277  ?       ?       0.000000       20.27706 
1 1 1 16  2   23 o 295.816 18.275  109.859   12.988  121.318   18.238  98.068    18.500  305.999 24.903  272.022 28.598  33.97607       37.92096 
1 1 1 16  2   24 o 262.744 17.079  86.629    10.775  82.710    14.945  90.870    15.549  251.404 24.952  263.800 24.701  -12.39589      35.11069 
1 1 1 16  2   25 o 71.233  23.368  6.4476    4.6398  0.0000    0.0000  6.4476    4.6398  ?       ?       71.233  23.368  0.000000       23.36828 
1 1 1 16  3   0  o 867.171 42.888  934.805   89.510  954.158   179.134 928.365   103.335 836.586 90.112  859.732 50.001  -23.14618      103.0549 
1 1 1 16  3   1  f 249.783 12.304  75.668    7.3969  68.130    12.221  80.026    9.2924  235.759 21.715  256.602 15.066  -20.84325      26.42947 
1 1 1 16  3   2  o 533.412 21.440  346.416   27.554  342.316   38.831  350.574   39.104  527.915 30.599  534.311 30.440  -6.396606      43.16098 
1 1 1 16  3   3  o 695.286 38.823  598.968   64.909  598.968   64.909  0.0000    0.0000  695.286 38.823  ?       ?       0.000000       38.82282 
1 1 1 16  3   4  o 299.921 13.178  109.093   9.5189  103.342   17.053  111.696   11.472  290.185 24.573  303.187 15.727  -13.00211      29.17464 
1 1 1 16  3   5  o 359.011 15.149  156.451   13.101  158.135   15.656  152.517   23.927  360.526 18.044  352.012 28.396  8.514771       33.64407 
1 1 1 16  3   6  o 376.648 22.072  173.268   19.983  0.0000    0.0000  173.268   19.983  ?       ?       376.648 22.072  0.000000       22.07246 
1 1 1 16  3   7  o 463.208 23.856  262.369   26.588  252.744   37.325  272.286   37.885  451.454 34.507  468.960 33.686  -17.50626      48.22338 
1 1 1 16  3   8  o 244.362 15.554  72.710    9.1284  76.194    12.640  68.913    13.197  249.268 21.206  236.549 23.415  12.71922       31.59017 
1 1 1 16  3   9  o 179.943 16.550  39.640    7.1094  39.640    7.1094  0.0000    0.0000  179.943 16.550  ?       ?       0.000000       16.55019 
1 1 1 16  3   10 o 589.414 29.113  428.754   41.299  432.043   47.294  418.189   84.751  589.671 33.357  559.617 63.872  30.05402       72.05761 
1 1 1 16  3   11 o 609.947 27.194  458.793   39.944  454.300   63.885  461.677   51.183  596.395 44.695  607.662 35.037  -11.26666      56.79082 
1 1 1 16  3   12 o 119.580 21.405  18.008    5.9526  0.0000    0.0000  18.008    5.9526  ?       ?       119.580 21.405  0.000000       21.40495 
1 1 1 16  3   13 o 119.863 14.396  17.709    4.0825  16.193    5.6649  19.348    5.8885  113.140 21.526  124.191 20.344  -11.05091      29.61799 
1 1 1 16  3   14 o 266.510 16.457  86.941    10.537  89.671    14.775  84.117    15.032  268.943 22.976  260.039 24.223  8.903656       33.38597 
1 1 1 16  3   15 o 165.838 14.003  33.713    5.5542  34.485    7.7760  32.910    7.9362  166.515 19.726  162.371 20.717  4.143677       28.60554 
1 1 1 16  3   16 o 158.794 20.073  31.513    7.5236  31.513    7.5236  0.0000    0.0000  158.794 20.073  ?       ?       0.000000       20.07292 
1 1 1 16  3   17 o 206.006 15.062  52.154    7.4391  47.439    10.111  57.718    10.984  194.480 21.916  214.889 21.459  -20.40912      30.67244 
1 1 1 16  3   18 o 154.056 22.196  30.083    8.0173  0.0000    0.0000  30.083    8.0173  ?       ?       154.056 22.196  0.000000       22.19554 
1 1 1 16  3   19 f 127.590 14.372  20.181    4.3502  19.167    5.7495  21.540    6.6534  122.791 20.088  129.728 22.031  -6.936821      29.81446 
1 1 1 16  3   20 o 43.897  17.685  1.1442    2.8805  0.1356    3.6896  2.7183    4.6093  45.168  19.247  57.974  22.686  -12.80513      29.75003 
1 1 1 16  3   21 o 201.375 17.211  50.640    8.2871  47.846    10.219  56.007    14.163  193.554 22.274  205.718 29.349  -12.16354      36.84432 
1 1 1 16  3   22 o 57.385  19.761  3.8327    3.3156  4.0208    3.8278  3.2676    6.6350  59.731  21.186  66.595  26.837  -6.863724      34.19177 
1 1 1 16  3   23 o 283.632 17.670  100.979   12.040  116.126   16.895  85.350    17.162  299.917 23.521  252.999 28.598  46.91743       37.02827 
1 1 1 16  3   24 o 308.476 28.413  127.694   20.923  0.0000    0.0000  127.694   20.923  ?       ?       308.476 28.413  0.000000       28.41294 
1 1 1 16  4   0  o 255.883 12.926  79.442    7.9593  82.087    13.240  77.946    9.9599  258.998 21.364  253.061 16.391  5.937424       26.92734 
1 1 1 16  4   1  o 505.486 26.273  312.581   31.953  322.617   44.606  302.003   45.792  510.481 36.434  493.000 38.786  17.48111       53.21431 
1 1 1 16  4   2  o 406.770 24.336  202.312   23.789  202.312   23.789  0.0000    0.0000  406.770 24.336  ?       ?       0.000000       24.33574 
1 1 1 16  4   3  o 413.858 18.871  208.377   18.806  204.983   29.914  210.596   24.182  407.888 30.600  415.016 24.240  -7.128052      39.03793 
1 1 1 16  4   4  o 287.690 13.032  100.397   9.0277  98.468    10.661  105.287   16.973  284.608 15.575  292.923 24.217  -8.314331      28.79299 
1 1 1 16  4   5  o 229.381 13.628  63.942    7.5127  0.0000    0.0000  63.942    7.5127  ?       ?       229.381 13.628  0.000000       13.62754 
1 1 1 16  4   6  o 231.826 12.384  65.242    6.9060  68.598    8.5066  58.753    11.828  237.438 14.915  218.430 22.763  19.00792       27.21392 
1 1 1 16  4   7  o 146.639 11.957  26.201    4.1962  21.520    6.3638  29.801    5.5814  131.410 20.747  156.071 14.997  -24.66167      25.59963 
1 1 1 16  4   8  o 315.437 17.887  121.302   13.566  123.190   18.840  119.269   19.550  316.458 24.859  311.006 26.283  5.451569       36.17703 
1 1 1 16  4   9  o 67.889  20.071  5.6986    3.5190  5.6986    3.5190  0.0000    0.0000  67.889  20.071  ?       ?       0.000000       20.07108 
1 1 1 16  4   10 o 234.803 15.237  67.232    8.5907  68.394    11.846  65.943    12.476  235.766 21.033  231.119 22.650  4.646912       30.91003 
1 1 1 16  4   11 o 464.994 21.257  265.009   23.800  260.536   30.121  272.444   38.833  458.797 27.317  465.677 34.793  -6.879517      44.23518 
1 1 1 16  4   12 o 423.942 25.323  222.284   25.800  0.0000    0.0000  222.284   25.800  ?       ?       423.942 25.323  0.000000       25.32265 
1 1 1 16  4   13 o 70.477  16.889  6.2996    2.8360  4.9809    3.9268  7.7375    4.1002  65.127  21.504  78.126  21.202  -12.99895      30.19874 
1 1 1 16  4   14 o 87.301  15.978  9.5818    3.2434  6.5175    4.6951  12.379    4.4859  73.327  23.464  98.826  19.494  -25.49896      30.50591 
1 1 1 16  4   15 o 279.084 23.780  97.227    15.870  97.227    15.870  0.0000    0.0000  279.084 23.780  ?       ?       0.000000       23.77996 
1 1 1 16  4   16 o 129.224 13.745  20.589    4.2224  19.785    5.9545  21.403    5.9885  125.089 20.421  130.424 19.627  -5.335068      28.32358 
1 1 1 16  4   17 f 299.243 17.852  110.572   12.838  112.977   17.888  108.016   18.437  299.335 24.980  291.901 26.449  7.433868       36.38074 
1 1 1 16  4   18 o 152.451 29.473  30.578    10.455  0.0000    0.0000  30.578    10.455  ?       ?       152.451 29.473  0.000000       29.47264 
1 1 1 16  4   19 o 352.890 20.269  155.619   17.196  153.968   24.104  157.331   24.539  344.796 29.232  348.386 29.451  -3.590729      41.49505 
1 1 1 16  4   20 o 75.964  16.349  7.3923    2.9095  9.4990    3.8284  4.5119    4.4766  85.750  18.994  63.868  22.883  21.88222       29.73853 
1 1 1 16  4   21 o 126.774 19.930  20.609    5.8987  20.609    5.8987  0.0000    0.0000  126.774 19.930  ?       ?       0.000000       19.92976 
1 1 1 16  4   22 o 146.446 14.380  26.725    5.0187  29.263    6.8751  23.829    7.3429  151.528 19.226  134.808 23.411  16.71948       30.29317 
1 1 1 16  4   23 o 46.629  18.570  1.5624    3.1379  0.0000    0.0000  1.5624    3.1379  ?       ?       46.629  18.570  0.000000       18.56955 
1 1 1 16  4   24 o 186.229 23.388  45.488    10.284  0.0000    0.0000  45.488    10.284  ?       ?       186.229 23.388  0.000000       23.38826 
1 1 1 16  5   0  o 230.817 12.448  64.658    6.9109  66.256    8.8679  62.186    11.029  233.279 15.840  225.296 20.501  7.982727       25.90711 
1 1 1 16  5   1  o 431.220 21.284  226.669   22.090  226.669   22.090  0.0000    0.0000  431.220 21.284  ?       ?       0.000000       21.28429 
1 1 1 16  5   2  o 513.079 20.181  320.426   24.950  311.909   43.587  324.577   30.428  501.612 36.236  515.385 24.525  -13.77249      43.75560 
1 1 1 16  5   3  o 159.309 11.651  30.870    4.4502  27.185    6.5133  34.097    6.0947  148.495 18.573  167.043 15.282  -18.54779      24.05186 
1 1 1 16  5   4  o 198.043 20.648  48.210    9.7274  0.0000    0.0000  48.210    9.7274  ?       ?       198.043 20.648  0.000000       20.64796 
1 1 1 16  5   5  o 197.786 10.902  47.470    5.1856  48.981    7.0021  45.634    7.7169  200.516 14.564  193.219 16.707  7.297455       22.16348 
1 1 1 16  5   6  o 81.991  11.331  8.2889    2.1831  3.1897    2.8474  15.561    3.4003  53.544  18.317  112.648 12.726  -59.10386      22.30342 
1 1 1 16  5   7  o 495.613 20.370  299.624   24.321  308.772   42.734  295.242   29.578  497.814 35.796  490.663 25.052  7.151031       43.69207 
1 1 1 16  5   8  o 372.216 27.810  171.167   24.810  171.167   24.810  0.0000    0.0000  372.216 27.810  ?       ?       0.000000       27.80988 
1 1 1 16  5   9  o 484.218 19.433  286.262   22.671  289.917   31.708  282.440   32.428  484.699 27.206  477.992 28.226  6.706970       39.20317 
1 1 1 16  5   10 o 158.536 10.689  30.578    4.0672  31.514    4.8946  28.489    7.3105  160.700 12.720  151.368 20.534  9.332153       24.15413 
1 1 1 16  5   11 o 281.242 15.433  96.505    10.438  0.0000    0.0000  96.505    10.438  ?       ?       281.242 15.433  0.000000       15.43272 
1 1 1 16  5   12 o 272.510 16.329  90.827    10.694  93.033    14.586  88.264    15.725  274.312 22.215  266.388 24.733  7.924225       33.24514 
1 1 1 16  5   13 o 176.538 13.144  38.093    5.5618  35.835    7.3996  41.026    8.4326  170.189 18.296  181.945 19.501  -11.75568      26.74031 
1 1 1 16  5   14 o 316.912 26.367  125.977   19.991  125.977   19.991  0.0000    0.0000  316.912 26.367  ?       ?       0.000000       26.36735 
1 1 1 16  5   15 o 146.566 13.038  26.369    4.5652  27.542    6.0151  24.775    7.0112  148.969 17.031  140.061 21.414  8.908432       27.36040 
1 1 1 16  5   16 o 310.259 17.968  118.816   13.401  116.897   18.415  120.976   19.541  304.492 25.278  309.186 26.431  -4.693573      36.57290 
1 1 1 16  5   17 o 195.669 32.321  50.458    14.735  0.0000    0.0000  50.458    14.735  ?       ?       195.669 32.321  0.000000       32.32058 
1 1 1 16  5   18 o 165.218 13.365  33.605    5.2857  31.582    6.9861  36.315    8.0836  158.689 18.587  169.791 20.110  -11.10187      27.38412 
1 1 1 16  5   19 o 444.102 23.723  250.246   25.343  242.639   35.203  258.429   36.512  425.966 34.527  439.459 34.696  -13.49344      48.94809 
1 1 1 16  5   20 o 99.351  16.107  12.505    3.7313  12.505    3.7313  0.0000    0.0000  99.351  16.107  ?       ?       0.000000       16.10720 
1 1 1 16  5   21 o 83.640  14.009  8.8434    2.7289  10.311    3.4191  6.2675    4.5297  89.831  16.368  70.756  23.082  19.07465       28.29667 
1 1 1 16  5   22 o 73.265  21.830  6.9814    4.1498  0.0000    0.0000  6.9814    4.1498  ?       ?       73.265  21.830  0.000000       21.82987 
1 1 1 16  5   23 o 167.532 23.088  36.805    9.0901  0.0000    0.0000  36.805    9.0901  ?       ?       167.532 23.088  0.000000       23.08776 
1 1 1 16  6   0  o 403.847 23.316  199.341   22.636  199.341   22.636  0.0000    0.0000  403.847 23.316  ?       ?       0.000000       23.31588 
1 1 1 16  6   1  o 336.569 15.292  137.576   12.393  140.717   21.447  136.001   15.186  338.379 26.463  334.097 18.904  4.282135       32.52151 
1 1 1 16  6   2  o 205.199 11.795  51.121    5.8185  51.753    6.9821  49.685    10.527  206.215 14.109  200.833 22.074  5.381546       26.19817 
1 1 1 16  6   3  o 390.672 20.501  186.162   19.269  182.225   26.097  190.881   28.570  384.711 28.296  393.225 30.329  -8.513397      41.47936 
1 1 1 16  6   4  o 316.839 15.539  122.031   11.850  127.051   25.737  120.680   13.349  319.235 33.912  314.759 17.637  4.475769       38.22404 
1 1 1 16  6   5  o 598.463 22.234  437.271   32.068  409.378   44.749  466.717   45.979  575.411 32.343  615.053 31.065  -39.64233      44.84540 
1 1 1 16  6   6  o 342.313 16.506  142.614   13.601  153.342   16.847  122.537   23.046  354.369 19.770  313.964 30.801  40.40536       36.59993 
1 1 1 16  6   7  o 351.087 25.972  151.970   21.858  151.970   21.858  0.0000    0.0000  351.087 25.972  ?       ?       0.000000       25.97235 
1 1 1 16  6   8  o 277.419 12.390  93.461    8.2773  92.046    14.389  94.161    10.119  273.556 21.972  278.051 15.132  -4.494965      26.67811 
1 1 1 16  6   9  o 219.910 10.626  58.706    5.6250  59.484    7.4849  57.697    8.5266  220.898 14.109  217.167 16.384  3.731079       21.62150 
1 1 1 16  6   10 f 216.485 17.670  57.518    9.1548  0.0000    0.0000  57.518    9.1548  ?       ?       216.485 17.670  0.000000       17.66981 
1 1 1 16  6   11 o 194.262 13.302  46.057    6.2007  46.864    8.1057  44.918    9.6278  195.222 17.380  190.206 21.334  5.016113       27.51677 
1 1 1 16  6   12 o 437.639 20.497  235.648   21.596  241.889   34.122  231.477   27.894  437.229 32.559  430.794 26.955  6.435791       42.26880 
1 1 1 16  6   13 o 294.272 22.797  107.646   16.070  107.646   16.070  0.0000    0.0000  294.272 22.797  ?       ?       0.000000       22.79714 
1 1 1 16  6   14 o 314.826 17.916  122.049   13.561  124.998   18.394  118.537   20.073  316.047 24.294  306.241 27.440  9.806244       36.64899 
1 1 1 16  6   15 o 283.744 16.687  99.108    11.381  93.509    15.157  106.344   17.231  273.124 23.206  290.640 24.794  -17.51614      33.95947 
1 1 1 16  6   16 o 271.549 41.750  100.633   26.495  0.0000    0.0000  100.633   26.495  ?       ?       271.549 41.750  0.000000       41.74957 
1 1 1 16  6   17 o 225.980 14.949  62.923    8.1099  56.690    10.403  72.582    12.949  212.523 20.530  239.756 22.640  -27.23396      30.56220 
1 1 1 16  6   18 o 253.311 16.714  79.587    10.165  82.199    13.440  76.095    15.537  254.975 22.049  242.569 26.987  12.40533       34.84944 
1 1 1 16  6   19 o 46.723  16.289  2.4366    2.2560  2.4366    2.2560  0.0000    0.0000  46.723  16.289  ?       ?       0.000000       16.28907 
1 1 1 16  6   20 o 252.888 16.873  79.874    10.243  76.869    13.431  84.051    15.835  244.598 23.014  253.619 26.240  -9.020721      34.90253 
1 1 1 16  6   21 o 78.005  20.392  7.9819    3.8826  10.929    5.5965  5.2476    5.3909  90.396  24.868  68.529  25.034  21.86696       35.28609 
1 1 1 16  6   22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  6   23 o 228.363 27.304  70.013    14.755  0.0000    0.0000  70.013    14.755  ?       ?       228.363 27.304  0.000000       27.30420 
1 1 1 16  7   0  o 500.603 28.532  307.947   34.340  307.947   34.340  0.0000    0.0000  500.603 28.532  ?       ?       0.000000       28.53216 
1 1 1 16  7   1  o 257.829 12.166  80.643    7.5513  80.450    8.6717  81.250    15.360  257.312 14.012  256.756 25.099  0.5559998      28.74568 
1 1 1 16  7   2  o 347.280 19.123  147.041   15.972  134.774   21.188  163.186   24.306  330.834 26.756  363.948 27.875  -33.11404      38.63793 
1 1 1 16  7   3  o 506.584 25.602  314.617   31.210  0.0000    0.0000  314.617   31.210  ?       ?       506.584 25.602  0.000000       25.60171 
1 1 1 16  7   4  o 498.481 22.441  303.737   26.938  318.697   41.994  293.277   35.114  506.378 34.557  487.422 29.985  18.95563       45.75234 
1 1 1 16  7   5  o 612.579 30.306  463.450   44.681  481.394   62.119  444.216   64.316  618.098 41.876  591.490 45.386  26.60815       61.75296 
1 1 1 16  7   6  o 294.984 18.193  106.285   12.893  106.285   12.893  0.0000    0.0000  294.984 18.193  ?       ?       0.000000       18.19306 
1 1 1 16  7   7  o 175.942 11.076  37.638    4.6809  34.767    5.5239  44.952    8.8158  168.738 13.677  191.055 19.381  -22.31656      23.72054 
1 1 1 16  7   8  f 49.606  16.534  2.8282    2.3199  2.1875    2.4014  11.788    8.9804  46.412  16.743  98.982  32.513  -52.56937      36.57093 
1 1 1 16  7   9  o 374.157 31.129  175.494   27.864  0.0000    0.0000  175.494   27.864  ?       ?       374.157 31.129  0.000000       31.12876 
1 1 1 16  7   10 o 313.005 17.733  119.994   13.346  125.352   17.900  113.287   20.026  318.247 23.462  300.921 27.882  17.32642       36.44020 
1 1 1 16  7   11 o 301.471 15.622  111.093   11.331  115.508   17.274  107.758   15.013  305.014 23.642  295.357 21.195  9.656708       31.75182 
1 1 1 16  7   12 o 342.228 25.213  146.254   20.685  146.254   20.685  0.0000    0.0000  342.228 25.213  ?       ?       0.000000       25.21320 
1 1 1 16  7   13 o 160.662 13.302  31.657    5.1134  30.543    6.3956  33.632    8.5129  156.965 17.156  163.456 22.141  -6.490997      28.01021 
1 1 1 16  7   14 o 249.130 16.036  76.351    9.5941  75.427    12.470  77.691    15.020  245.904 21.211  247.871 25.460  -1.967377      33.13834 
1 1 1 16  7   15 o 107.530 37.327  14.345    11.840  0.0000    0.0000  14.345    11.840  ?       ?       107.530 37.327  0.000000       37.32714 
1 1 1 16  7   16 o 217.192 15.523  58.221    8.0860  54.919    10.235  63.705    13.189  209.197 20.530  223.561 24.856  -14.36342      32.23827 
1 1 1 16  7   17 o 122.852 14.358  18.765    4.1782  19.704    4.8372  16.006    8.2916  125.401 16.368  109.283 30.349  16.11797       34.48137 
1 1 1 16  7   18 o 195.295 20.221  48.244    9.3961  48.244    9.3961  0.0000    0.0000  195.295 20.221  ?       ?       0.000000       20.22090 
1 1 1 16  7   19 o 130.806 13.721  21.280    4.2686  20.387    5.0148  23.629    8.1329  127.095 16.751  133.243 26.217  -6.147461      31.11135 
1 1 1 16  7   20 o 208.465 20.793  55.526    10.325  54.340    15.940  56.383    13.553  197.065 34.775  205.652 28.025  -8.587494      44.66207 
1 1 1 16  7   21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  7   22 o 85.143  27.691  9.6282    6.5218  0.0000    0.0000  9.6282    6.5218  ?       ?       85.143  27.691  0.000000       27.69103 
1 1 1 16  8   0  o 74.449  14.503  6.9477    2.5129  4.9674    3.4768  9.1136    3.6361  64.240  20.147  85.005  18.263  -20.76498      27.19256 
1 1 1 16  8   1  f 557.187 23.566  379.646   31.629  410.719   54.620  363.970   38.795  572.933 39.734  543.492 29.679  29.44073       49.59504 
1 1 1 16  8   2  o 191.729 14.620  44.830    6.7164  0.0000    0.0000  44.830    6.7164  ?       ?       191.729 14.620  0.000000       14.62031 
1 1 1 16  8   3  o 231.139 14.865  65.072    8.2508  72.191    11.943  58.572    11.412  242.559 20.589  218.039 21.979  24.51939       30.11616 
1 1 1 16  8   4  o 283.913 13.436  97.936    9.1832  93.104    11.829  105.264   14.568  276.113 17.841  293.095 20.721  -16.98230      27.34401 
1 1 1 16  8   5  o 242.036 21.064  72.044    12.186  72.044    12.186  0.0000    0.0000  242.036 21.064  ?       ?       0.000000       21.06440 
1 1 1 16  8   6  o 478.523 22.149  280.806   25.518  288.972   39.494  274.955   33.434  480.279 34.287  470.633 29.576  9.646576       45.28034 
1 1 1 16  8   7  o 298.148 13.390  108.112   9.6133  104.399   12.527  113.433   14.994  292.120 17.847  303.896 20.558  -11.77621      27.22427 
1 1 1 16  8   8  o 325.864 23.018  131.099   17.992  0.0000    0.0000  131.099   17.992  ?       ?       325.864 23.018  0.000000       23.01768 
1 1 1 16  8   9  o 175.817 13.270  37.768    5.5910  36.310    7.0631  40.215    9.1497  171.645 17.280  179.768 21.508  -8.123184      27.58975 
1 1 1 16  8   10 o 96.663  13.280  11.569    3.0173  11.893    3.7619  10.985    5.0522  97.394  16.593  92.603  22.762  4.790848       28.16804 
1 1 1 16  8   11 o 96.638  16.325  11.716    3.6732  11.716    3.6732  0.0000    0.0000  96.638  16.325  ?       ?       0.000000       16.32471 
1 1 1 16  8   12 o 79.701  13.475  7.9489    2.5006  8.6787    2.9587  6.1241    4.6783  83.004  15.329  71.459  23.466  11.54477       28.02952 
1 1 1 16  8   13 o 48.004  15.906  2.6890    2.1477  3.2849    2.4555  0.7490    4.4306  52.472  16.986  51.268  21.426  1.204372       27.34166 
1 1 1 16  8   14 o 58.346  21.746  3.3128    4.1029  0.0000    0.0000  3.3128    4.1029  ?       ?       58.346  21.746  0.000000       21.74560 
1 1 1 16  8   15 o 171.823 13.826  36.354    5.6867  32.921    6.8107  44.258    10.334  162.432 17.651  186.509 23.469  -24.07700      29.36609 
1 1 1 16  8   16 o 198.818 15.637  48.946    7.4454  47.511    9.0076  52.041    13.228  194.545 19.438  199.688 28.225  -5.143143      34.27085 
1 1 1 16  8   17 o 123.027 16.744  19.057    4.8444  19.057    4.8444  0.0000    0.0000  123.027 16.744  ?       ?       0.000000       16.74443 
1 1 1 16  8   18 o 252.034 18.700  79.858    11.297  74.956    13.358  92.177    21.175  241.584 23.187  259.096 34.724  -17.51262      41.75416 
1 1 1 16  8   19 f 59.978  17.545  4.5879    2.7012  1.8572    3.1416  12.330    5.2900  47.927  18.736  96.395  23.044  -48.46795      29.69991 
1 1 1 16  8   20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  8   21 o 232.749 38.482  79.407    20.868  0.0000    0.0000  79.407    20.868  ?       ?       232.749 38.482  0.000000       38.48176 
1 1 1 16  9   0  o 335.151 16.706  136.751   13.474  134.402   16.274  141.872   24.027  331.556 20.431  338.346 29.716  -6.790863      36.06195 
1 1 1 16  9   1  o 485.619 52.350  305.169   60.407  0.0000    0.0000  305.169   60.407  ?       ?       485.619 52.350  0.000000       52.35040 
1 1 1 16  9   2  o 593.827 24.548  432.507   35.117  458.220   41.870  371.511   64.487  609.578 28.530  536.801 50.348  72.77728       57.86906 
1 1 1 16  9   3  o 266.376 12.247  86.159    7.8551  86.371    8.9392  85.440    16.456  266.473 13.944  262.495 26.321  3.977783       29.78673 
1 1 1 16  9   4  o 399.628 28.511  198.003   27.327  198.003   27.327  0.0000    0.0000  399.628 28.511  ?       ?       0.000000       28.51113 
1 1 1 16  9   5  o 487.633 19.763  290.831   23.218  284.852   31.371  298.074   34.526  479.802 27.194  489.878 29.327  -10.07623      39.99508 
1 1 1 16  9   6  o 199.405 10.883  48.324    5.2193  43.985    8.0509  51.469    6.8548  189.103 17.846  205.386 13.906  -16.28307      22.62425 
1 1 1 16  9   7  o 53.968  19.857  2.8414    3.4013  0.0000    0.0000  2.8414    3.4013  ?       ?       53.968  19.857  0.000000       19.85651 
1 1 1 16  9   8  o 152.328 12.604  28.370    4.5937  27.360    5.6294  30.383    7.9470  149.008 15.894  155.830 21.713  -6.822083      26.90813 
1 1 1 16  9   9  o 406.771 23.116  204.900   22.608  219.246   30.184  186.567   34.121  417.181 30.173  380.270 37.660  36.91049       48.25640 
1 1 1 16  9   10 o 233.475 20.014  67.525    11.172  75.057    12.128  25.296    28.718  246.054 20.605  147.969 56.976  98.08516       60.58749 
1 1 1 16  9   11 o 413.926 30.535  218.183   30.299  218.183   30.299  0.0000    0.0000  413.926 30.535  ?       ?       0.000000       30.53460 
1 1 1 16  9   12 o 440.450 23.602  242.545   25.006  230.723   32.948  258.607   38.403  423.096 32.505  444.856 36.067  -21.76059      48.55276 
1 1 1 16  9   13 o 349.378 32.995  158.886   27.501  0.0000    0.0000  158.886   27.501  ?       ?       349.378 32.995  0.000000       32.99546 
1 1 1 16  9   14 o 128.030 13.704  20.275    4.1701  19.160    4.9013  23.199    7.9360  123.651 16.857  133.535 25.547  -9.884468      30.60720 
1 1 1 16  9   15 o 243.525 17.165  73.638    10.027  71.477    12.445  77.637    16.930  237.844 21.920  243.830 29.349  -5.986115      36.63115 
1 1 1 16  9   16 o 59.830  18.745  4.4410    3.0105  4.4410    3.0105  0.0000    0.0000  59.830  18.745  ?       ?       0.000000       18.74517 
1 1 1 16  9   17 o 312.908 21.294  124.237   15.990  119.618   19.186  134.740   28.935  303.042 26.491  308.424 39.785  -5.382233      47.79787 
1 1 1 16  9   18 o 108.652 14.678  14.839    3.7518  16.275    4.3054  10.310    7.6485  113.412 16.183  89.200  30.026  24.21175       34.10880 
1 1 1 16  9   19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  9   20 o 119.919 29.757  20.112    8.5738  0.0000    0.0000  20.112    8.5738  ?       ?       119.919 29.757  0.000000       29.75670 
1 1 1 16  10  0  o 333.242 21.775  136.192   17.423  0.0000    0.0000  136.192   17.423  ?       ?       333.242 21.775  0.000000       21.77536 
1 1 1 16  10  1  o 519.106 20.443  329.322   25.570  323.971   34.481  335.859   38.113  512.129 27.995  520.384 30.470  -8.254700      41.37799 
1 1 1 16  10  2  o 659.051 33.079  541.395   52.464  513.408   100.252 551.951   61.568  610.608 69.226  661.637 38.713  -51.02856      79.31566 
1 1 1 16  10  3  o 362.195 26.843  162.552   23.306  162.552   23.306  0.0000    0.0000  362.195 26.843  ?       ?       0.000000       26.84325 
1 1 1 16  10  4  o 202.947 11.876  50.109    5.7931  47.170    6.6424  59.446    11.841  196.566 14.091  219.012 22.724  -22.44608      26.73820 
1 1 1 16  10  5  o 609.948 24.603  459.084   36.155  472.626   49.473  443.562   52.968  613.223 33.545  591.268 37.297  21.95508       50.16277 
1 1 1 16  10  6  o 350.919 33.587  156.052   28.108  0.0000    0.0000  156.052   28.108  ?       ?       350.919 33.587  0.000000       33.58714 
1 1 1 16  10  7  o 219.705 15.088  59.071    7.9544  62.204    9.8821  53.307    13.405  224.761 18.372  205.303 27.756  19.45815       33.28551 
1 1 1 16  10  8  o 253.949 16.908  79.170    10.307  86.004    12.843  66.800    17.279  263.773 20.324  228.091 32.279  35.68222       38.14425 
1 1 1 16  10  9  o 227.102 15.353  63.263    8.3683  65.871    10.490  58.696    13.878  230.805 18.993  215.026 27.352  15.77840       33.29996 
1 1 1 16  10  10 o 232.286 20.107  67.049    11.165  67.049    11.165  0.0000    0.0000  232.286 20.107  ?       ?       0.000000       20.10743 
1 1 1 16  10  11 o 370.084 21.431  170.439   19.066  168.769   24.415  173.051   30.526  364.475 27.959  363.935 35.181  0.5404663      44.93795 
1 1 1 16  10  12 o 358.050 37.589  170.528   32.009  0.0000    0.0000  170.528   32.009  ?       ?       358.050 37.589  0.000000       37.58918 
1 1 1 16  10  13 o 194.171 17.449  46.878    8.0924  44.916    10.981  49.209    11.971  187.262 24.907  195.657 25.985  -8.394318      35.99425 
1 1 1 16  10  14 o 196.481 15.752  47.833    7.4096  49.942    8.7682  42.565    13.858  199.883 18.376  177.521 33.563  22.36147       38.26424 
1 1 1 16  10  15 o 362.363 22.943  166.767   19.968  172.912   25.557  157.137   31.994  363.358 29.384  335.149 40.353  28.20886       49.91755 
1 1 1 16  10  16 o 226.182 21.105  65.086    11.391  65.086    11.391  0.0000    0.0000  226.182 21.105  ?       ?       0.000000       21.10475 
1 1 1 16  10  17 f 111.078 14.951  15.520    3.9077  14.442    4.6164  18.245    7.3393  105.904 18.741  116.302 26.704  -10.39781      32.62391 
1 1 1 16  10  18 f 119.706 55.364  4.8133    37.693  0.0000    0.0000  4.8133    37.693  ?       ?       119.706 55.364  0.000000       55.36402 
1 1 1 16  10  19 o 175.977 31.572  43.199    12.921  0.0000    0.0000  43.199    12.921  ?       ?       175.977 31.572  0.000000       31.57203 
1 1 1 16  11  0  o 488.504 21.903  292.617   25.766  295.062   31.296  287.472   45.394  488.740 26.624  475.745 39.890  12.99573       47.95832 
1 1 1 16  11  1  o 270.057 15.317  88.942    9.9457  82.579    11.778  104.757   18.568  259.475 18.932  290.286 26.796  -30.81100      32.80926 
1 1 1 16  11  2  o 450.613 27.561  251.950   29.840  251.950   29.840  0.0000    0.0000  450.613 27.561  ?       ?       0.000000       27.56121 
1 1 1 16  11  3  o 298.805 15.425  108.935   11.090  113.541   12.883  95.760    21.789  304.592 17.594  274.625 33.559  29.96719       37.89183 
1 1 1 16  11  4  o 266.295 13.403  86.374    8.5889  83.335    8.6900  214.735   56.478  261.483 13.815  392.722 61.592  -131.2387      63.12199 
1 1 1 16  11  5  o 302.397 17.962  112.156   13.054  110.385   25.890  112.760   15.116  292.462 37.531  302.395 20.833  -9.932587      42.92572 
1 1 1 16  11  6  o 312.146 22.632  120.769   16.939  115.397   24.318  125.832   23.610  300.172 34.163  314.915 31.476  -14.74405      46.45245 
1 1 1 16  11  7  o 103.149 10.991  13.060    2.6948  14.459    4.1950  12.077    3.5164  107.524 16.702  98.359  15.306  9.164063       22.65428 
1 1 1 16  11  8  o 317.493 18.751  124.310   14.309  129.394   19.385  118.223   21.210  321.254 25.195  305.081 29.151  16.17386       38.53045 
1 1 1 16  11  9  o 323.871 25.624  132.094   19.872  132.094   19.872  0.0000    0.0000  323.871 25.624  ?       ?       0.000000       25.62394 
1 1 1 16  11  10 o 277.256 18.544  95.166    12.341  99.307    15.527  88.063    20.337  281.367 23.061  259.705 33.193  21.66223       40.41746 
1 1 1 16  11  11 o 323.083 25.435  132.235   19.680  136.788   30.152  128.856   25.975  317.971 40.172  312.493 35.033  5.477539       53.30212 
1 1 1 16  11  12 o 105.047 26.584  14.547    6.7466  0.0000    0.0000  14.547    6.7466  ?       ?       105.047 26.584  0.000000       26.58431 
1 1 1 16  11  13 o 136.947 13.762  23.216    4.4885  19.674    5.3137  32.037    8.3860  124.763 18.175  158.193 22.599  -33.42991      29.00097 
1 1 1 16  11  14 o 214.871 16.264  57.411    8.3745  58.214    10.216  55.769    14.621  214.828 19.925  204.553 30.541  10.27539       36.46564 
1 1 1 16  11  15 o 148.269 17.293  27.699    6.0742  27.699    6.0742  0.0000    0.0000  148.269 17.293  ?       ?       0.000000       17.29332 
1 1 1 16  11  16 o 88.037  15.904  9.8942    3.2558  8.7324    3.8345  12.896    6.1635  81.720  19.673  97.954  25.734  -16.23356      32.39281 
1 1 1 16  11  17 o 259.226 38.518  97.051    23.375  0.0000    0.0000  97.051    23.375  ?       ?       259.226 38.518  0.000000       38.51841 
1 1 1 16  11  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  12  0  o 305.418 14.171  113.599   10.420  105.473   13.973  123.782   15.641  293.008 19.870  317.348 20.525  -24.33997      28.56723 
1 1 1 16  12  1  o 590.653 34.131  439.649   48.463  455.525   63.352  417.251   75.247  592.578 44.610  555.190 56.946  37.38733       72.33844 
1 1 1 16  12  2  o 140.107 18.188  24.371    6.0070  24.371    6.0070  0.0000    0.0000  140.107 18.188  ?       ?       0.000000       18.18766 
1 1 1 16  12  3  o 178.188 11.427  38.679    4.8899  34.975    7.7689  41.110    6.2928  167.886 19.532  183.259 14.337  -15.37222      24.22895 
1 1 1 16  12  4  f 395.529 22.092  193.294   21.011  203.644   41.770  189.787   24.311  392.499 44.887  390.219 25.953  2.280670       51.84999 
1 1 1 16  12  5  o 166.374 23.992  34.933    9.3586  0.0000    0.0000  34.933    9.3586  ?       ?       166.374 23.992  0.000000       23.99197 
1 1 1 16  12  6  o 197.902 18.270  48.453    8.6308  47.098    8.8437  75.606    39.578  194.889 19.039  221.655 67.719  -26.76682      70.34470 
1 1 1 16  12  7  o 205.128 15.110  51.697    7.4302  52.405    9.3813  50.505    12.171  205.469 19.132  199.432 25.888  6.036377       32.19055 
1 1 1 16  12  8  o 129.754 18.492  21.125    5.6291  21.125    5.6291  0.0000    0.0000  129.754 18.492  ?       ?       0.000000       18.49224 
1 1 1 16  12  9  o 401.858 29.131  206.467   28.070  205.712   30.182  211.307   76.385  399.195 31.574  328.277 92.462  70.91833       97.70419 
1 1 1 16  12  10 o 150.756 13.849  28.028    4.9841  28.884    6.0857  26.285    8.6858  152.308 16.831  142.185 26.271  10.12332       31.19971 
1 1 1 16  12  11 o 225.075 29.179  66.028    15.483  0.0000    0.0000  66.028    15.483  ?       ?       225.075 29.179  0.000000       29.17888 
1 1 1 16  12  12 o 195.365 15.391  47.280    7.2008  46.388    8.8007  49.088    12.525  192.142 19.230  193.914 27.526  -1.772003      33.57770 
1 1 1 16  12  13 o 187.339 15.221  43.569    6.8250  42.304    8.3396  46.133    11.877  183.130 19.145  187.552 27.007  -4.422424      33.10462 
1 1 1 16  12  14 o 104.631 19.127  14.109    4.6536  14.109    4.6536  0.0000    0.0000  104.631 19.127  ?       ?       0.000000       19.12708 
1 1 1 16  12  15 o 227.362 17.130  64.827    9.3334  62.085    11.455  70.242    16.098  219.929 21.864  228.451 29.906  -8.522202      37.04536 
1 1 1 16  12  16 o 399.108 50.892  255.618   47.923  0.0000    0.0000  255.618   47.923  ?       ?       399.108 50.892  0.000000       50.89194 
1 1 1 16  12  17 o 70.642  25.332  5.9023    5.4876  0.0000    0.0000  5.9023    5.4876  ?       ?       70.642  25.332  0.000000       25.33223 
1 1 1 16  13  0  o 261.315 14.968  83.408    9.4034  82.980    15.054  83.682    12.042  258.146 24.447  260.749 19.264  -2.603027      31.12488 
1 1 1 16  13  1  f 177.482 17.224  38.829    7.2875  38.829    7.2875  0.0000    0.0000  177.482 17.224  ?       ?       0.000000       17.22394 
1 1 1 16  13  2  o 369.970 18.334  168.011   16.325  169.702   20.503  165.081   26.981  370.063 23.064  361.112 31.255  8.951324       38.84361 
1 1 1 16  13  3  o 79.368  15.456  7.9443    2.8550  5.7272    3.6618  11.382    4.5594  67.948  20.566  94.425  20.583  -26.47626      29.09653 
1 1 1 16  13  4  o 297.298 32.734  113.489   23.106  0.0000    0.0000  113.489   23.106  ?       ?       297.298 32.734  0.000000       32.73391 
1 1 1 16  13  5  o 136.016 13.947  22.795    4.5151  20.624    6.0208  25.585    6.8253  127.865 20.172  142.654 20.398  -14.78915      28.68763 
1 1 1 16  13  6  o 148.467 14.311  27.165    5.0661  26.621    6.7924  27.846    7.6055  145.602 19.839  148.374 21.888  -2.772797      29.54095 
1 1 1 16  13  7  o 256.268 21.609  82.107    13.245  82.107    13.245  0.0000    0.0000  256.268 21.609  ?       ?       0.000000       21.60944 
1 1 1 16  13  8  o 65.774  16.584  5.5230    2.6325  4.8759    3.6386  6.2336    3.8133  63.558  20.684  70.292  20.922  -6.733929      29.42034 
1 1 1 16  13  9  o 707.908 41.983  684.702   71.429  722.332   96.636  639.384   106.050 690.824 58.491  618.588 72.378  72.23523       93.05817 
1 1 1 16  13  10 o 203.149 28.881  53.980    13.766  0.0000    0.0000  53.980    13.766  ?       ?       203.149 28.881  0.000000       28.88122 
1 1 1 16  13  11 o 70.473  17.006  6.3879    2.8600  8.6121    3.6580  2.8899    4.5873  81.614  18.932  58.352  22.689  23.26173       29.55069 
1 1 1 16  13  12 o 365.818 23.545  170.966   20.684  178.538   26.813  159.838   32.506  367.126 30.528  335.892 40.929  31.23407       51.06005 
1 1 1 16  13  13 o 182.071 19.604  42.098    8.4816  42.098    8.4816  0.0000    0.0000  182.071 19.604  ?       ?       0.000000       19.60411 
1 1 1 16  13  14 o 182.219 16.117  41.584    7.0172  40.713    8.7307  43.172    11.794  178.257 20.670  179.449 28.148  -1.192337      34.92252 
1 1 1 16  13  15 o 255.685 22.856  84.753    13.960  87.892    21.174  82.341    18.567  248.134 36.430  244.009 32.311  4.125320       48.69449 
1 1 1 16  13  16 o 64.026  29.453  -5.0135   10.464  0.0000    0.0000  -5.0135   10.464  ?       ?       64.026  29.453  0.000000       29.45331 
1 1 1 16  14  0  o 244.586 18.747  73.768    10.985  73.768    10.985  0.0000    0.0000  244.586 18.747  ?       ?       0.000000       18.74681 
1 1 1 16  14  1  o 204.730 11.643  51.084    5.7312  51.679    6.6488  49.364    11.306  205.592 13.470  198.150 24.131  7.441925       27.63608 
1 1 1 16  14  2  o 457.865 25.884  262.438   28.496  236.329   37.297  299.051   44.167  426.949 36.535  478.752 38.538  -51.80270      53.10381 
1 1 1 16  14  3  o 135.472 21.819  23.253    6.8937  0.0000    0.0000  23.253    6.8937  ?       ?       135.472 21.819  0.000000       21.81871 
1 1 1 16  14  4  o 238.245 16.501  69.921    9.4325  67.460    12.360  73.352    14.596  232.072 22.337  240.799 25.494  -8.726669      33.89476 
1 1 1 16  14  5  o 210.685 14.239  54.492    7.2003  57.590    9.0378  49.108    11.913  215.719 17.504  196.243 25.767  19.47621       31.15031 
1 1 1 16  14  6  o 237.140 22.465  70.703    12.708  70.703    12.708  0.0000    0.0000  237.140 22.465  ?       ?       0.000000       22.46451 
1 1 1 16  14  7  o 326.455 16.923  131.600   13.293  144.917   21.165  122.926   17.082  337.474 26.182  312.645 22.787  24.82910       34.70962 
1 1 1 16  14  8  o 268.052 17.928  89.260    11.535  84.864    15.010  95.603    18.029  258.283 24.358  272.209 27.824  -13.92587      36.98025 
1 1 1 16  14  9  o 339.023 95.148  257.356   81.038  0.0000    0.0000  257.356   81.038  ?       ?       339.023 95.148  0.000000       95.14793 
1 1 1 16  14  10 o 153.448 14.980  29.273    5.4790  26.060    6.9947  34.375    8.8139  142.734 20.919  163.435 22.971  -20.70154      31.06898 
1 1 1 16  14  11 o 241.437 17.568  72.940    10.170  77.326    13.001  66.024    16.326  246.147 22.114  221.392 31.426  24.75504       38.42690 
1 1 1 16  14  12 o 94.579  21.379  11.753    4.7665  11.753    4.7665  0.0000    0.0000  94.579  21.379  ?       ?       0.000000       21.37892 
1 1 1 16  14  13 o 347.845 22.183  155.141   18.532  162.909   24.334  144.415   28.594  349.257 29.124  318.516 37.929  30.74155       47.82057 
1 1 1 16  14  14 o 126.794 19.516  20.773    5.7826  21.764    6.0094  8.3840    21.252  129.710 19.818  104.252 45.318  25.45901       49.46136 
1 1 1 16  14  15 o 106.631 27.081  15.648    6.9837  0.0000    0.0000  15.648    6.9837  ?       ?       106.631 27.081  0.000000       27.08129 
1 1 1 16  15  0  o 262.820 15.748  84.781    9.9465  90.799    12.238  73.070    17.071  271.082 18.817  238.597 30.320  32.48418       35.68455 
1 1 1 16  15  1  f 217.538 14.964  58.110    7.8111  55.438    9.6634  63.148    13.267  211.309 19.150  223.556 25.010  -12.24634      31.49962 
1 1 1 16  15  2  o 83.854  18.938  9.0004    3.7429  0.0000    0.0000  9.0004    3.7429  ?       ?       83.854  18.938  0.000000       18.93763 
1 1 1 16  15  3  o 263.308 14.066  84.960    8.9089  81.355    14.467  87.162    11.307  254.117 23.861  265.551 17.738  -11.43367      29.73208 
1 1 1 16  15  4  o 156.411 15.447  30.275    5.7569  28.264    8.4112  32.046    7.8961  148.438 24.312  159.365 21.036  -10.92696      32.14962 
1 1 1 16  15  5  o 74.508  25.580  6.5328    5.5545  6.5328    5.5545  0.0000    0.0000  74.508  25.580  ?       ?       0.000000       25.57965 
1 1 1 16  15  6  f 182.261 16.082  41.184    7.0039  41.158    10.018  41.209    9.7955  179.519 23.693  179.872 23.089  -0.3532715     33.08270 
1 1 1 16  15  7  o 324.845 20.023  132.025   15.627  143.118   21.655  119.971   22.573  333.477 27.132  302.006 31.418  31.47089       41.51244 
1 1 1 16  15  8  o 381.431 37.801  199.273   34.352  0.0000    0.0000  199.273   34.352  ?       ?       381.431 37.801  0.000000       37.80127 
1 1 1 16  15  9  o 247.319 16.586  76.137    9.8458  86.029    13.549  65.069    14.332  260.202 21.768  222.955 27.188  37.24637       34.82821 
1 1 1 16  15  10 o 81.513  14.653  8.4378    2.7776  9.3897    4.8179  7.9638    3.3995  84.402  23.015  78.337  18.306  6.065262       29.40750 
1 1 1 16  15  11 o 171.095 21.397  37.659    8.6455  37.659    8.6455  0.0000    0.0000  171.095 21.397  ?       ?       0.000000       21.39670 
1 1 1 16  15  12 o 71.828  18.071  6.7219    3.1305  8.9092    4.3854  4.4493    4.4701  82.072  21.776  63.069  22.831  19.00313       31.55096 
1 1 1 16  15  13 o 148.895 15.873  27.943    5.6178  30.942    7.4774  24.057    8.5124  154.674 20.531  132.677 27.480  21.99716       34.30244 
1 1 1 16  15  14 o 76.679  34.252  -0.8692   12.942  0.0000    0.0000  -0.8692   12.942  ?       ?       76.679  34.252  0.000000       34.25184 
1 1 1 16  16  0  o 202.213 14.715  50.278    7.1344  49.569    9.4509  51.217    10.878  199.278 19.910  201.609 22.746  -2.331253      30.22916 
1 1 1 16  16  1  o 288.440 29.215  106.860   20.064  0.0000    0.0000  106.860   20.064  ?       ?       288.440 29.215  0.000000       29.21545 
1 1 1 16  16  2  o 65.549  14.729  5.4663    2.2739  11.361    5.7677  4.3814    2.4744  93.413  25.059  58.905  16.659  34.50727       30.09085 
1 1 1 16  16  3  o 95.379  16.877  11.518    3.7441  6.1091    6.9902  13.694    4.4338  76.523  28.410  103.829 18.359  -27.30528      33.82583 
1 1 1 16  16  4  o 206.889 23.093  54.347    11.338  54.347    11.338  0.0000    0.0000  206.889 23.093  ?       ?       0.000000       23.09319 
1 1 1 16  16  5  o 279.076 17.328  96.662    11.617  106.955   16.309  86.060    16.553  290.382 23.463  258.310 26.938  32.07220       35.72388 
1 1 1 16  16  6  o 264.585 18.631  87.479    11.825  89.507    16.195  85.162    17.305  263.656 25.772  255.344 28.560  8.312592       38.46904 
1 1 1 16  16  7  o 184.393 23.760  43.840    10.332  0.0000    0.0000  43.840    10.332  ?       ?       184.393 23.760  0.000000       23.75992 
1 1 1 16  16  8  o 210.712 16.263  55.369    8.2092  54.293    11.598  56.451    11.621  204.943 23.888  209.290 23.400  -4.347290      33.43920 
1 1 1 16  16  9  o 148.702 15.792  27.714    5.5827  27.278    8.3232  28.070    7.5270  143.790 24.876  147.298 21.826  -3.508179      33.09373 
1 1 1 16  16  10 o 369.277 31.626  184.975   27.924  184.975   27.924  0.0000    0.0000  369.277 31.626  ?       ?       0.000000       31.62598 
1 1 1 16  16  11 o 117.116 14.612  17.253    4.0420  18.616    6.4717  16.381    5.1756  118.302 23.488  112.249 19.823  6.053787       30.73488 
1 1 1 16  16  12 o 136.233 20.166  24.061    6.4326  26.165    6.7839  5.3073    20.252  142.073 20.359  98.792  43.554  43.28149       48.07737 
1 1 1 16  17  0  o 112.144 22.247  16.216    5.8106  0.0000    0.0000  16.216    5.8106  ?       ?       112.144 22.247  0.000000       22.24744 
1 1 1 16  17  1  o 145.084 15.788  26.167    5.4408  29.415    8.2261  23.642    7.2541  151.557 23.221  135.650 22.969  15.90598       32.66189 
1 1 1 16  17  2  o 64.439  19.304  5.2273    3.2384  11.476    7.4475  3.7703    3.5962  94.147  29.481  58.264  20.547  35.88231       35.93484 
1 1 1 16  17  3  o 313.897 28.783  127.966   21.570  127.966   21.570  0.0000    0.0000  313.897 28.783  ?       ?       0.000000       28.78291 
1 1 1 16  17  4  o 93.138  17.171  11.060    3.7187  10.539    7.5557  11.227    4.2720  90.765  29.823  93.235  19.602  -2.469238      35.68815 
1 1 1 16  17  5  o 164.320 16.818  33.791    6.5779  34.201    10.191  33.498    8.6124  160.982 27.188  161.308 22.746  -0.3265228     35.44761 
1 1 1 16  17  6  o 69.060  20.170  6.1288    3.5721  0.0000    0.0000  6.1288    3.5721  ?       ?       69.060  20.170  0.000000       20.16983 
1 1 1 16  17  7  o 85.364  18.020  9.4265    3.5969  16.777    7.2705  7.0446    4.1389  111.356 27.266  73.724  21.760  37.63248       34.88430 
1 1 1 16  17  8  o 233.828 17.935  68.823    10.047  73.555    14.603  64.569    13.846  236.640 25.988  221.271 26.442  15.36899       37.07448 
1 1 1 16  17  9  o 153.390 27.395  31.722    9.7727  31.722    9.7727  0.0000    0.0000  153.390 27.395  ?       ?       0.000000       27.39515 
1 1 1 16  17  10 o 236.342 13.715  69.346    7.7917  77.855    10.027  56.377    12.379  248.783 16.793  206.206 25.401  42.57706       30.45074 
1 1 1 16  17  11 o 38.461  15.381  0.9813    2.1620  -0.8137   4.0063  1.7188    2.5680  43.864  19.353  44.247  17.038  -0.3831329     25.78445 
1 1 1 16  18  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  18  1  o 298.023 24.325  113.331   17.350  113.305   28.248  113.346   21.985  283.200 42.636  292.767 31.605  -9.567017      53.07310 
1 1 1 16  18  2  o 255.334 29.885  85.989    18.074  85.989    18.074  0.0000    0.0000  255.334 29.885  ?       ?       0.000000       29.88526 
1 1 1 16  18  3  o 191.587 13.112  45.249    6.0283  37.982    12.267  47.563    6.9217  167.410 31.507  195.916 14.742  -28.50616      34.78577 
1 1 1 16  18  4  o 107.729 17.558  14.792    4.4093  16.406    8.7337  14.239    5.1081  109.394 31.417  104.585 20.961  4.808472       37.76768 
1 1 1 16  18  5  o 208.395 25.471  56.815    12.549  0.0000    0.0000  56.815    12.549  ?       ?       208.395 25.471  0.000000       25.47130 
1 1 1 16  18  6  o 148.335 17.142  27.787    6.0261  27.583    10.941  27.876    7.2199  140.261 32.884  147.040 20.929  -6.778687      38.97937 
1 1 1 16  18  7  o 246.815 16.715  76.361    9.9011  77.667    12.932  74.510    15.391  245.638 22.041  236.624 27.450  9.014572       35.20433 
1 1 1 16  18  8  o 90.256  30.120  10.872    7.6984  10.872    7.6984  0.0000    0.0000  90.256  30.120  ?       ?       0.000000       30.11996 
1 1 1 16  18  9  o 139.367 14.859  24.406    4.9224  19.858    7.2321  28.331    6.7189  121.053 25.550  148.432 19.199  -27.37860      31.95929 
1 1 1 16  19  0  o 194.381 16.788  47.170    7.8013  51.004    12.208  44.524    10.142  197.717 26.221  186.131 23.063  11.58630       34.92097 
1 1 1 16  19  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  19  2  o 112.801 17.586  16.205    4.6329  19.506    9.3189  15.121    5.3395  118.652 31.862  107.665 21.297  10.98706       38.32444 
1 1 1 16  19  3  o 97.622  19.027  12.338    4.3230  13.754    10.023  12.015    4.7917  101.272 34.371  95.635  21.300  5.637444       40.43567 
1 1 1 16  19  4  o 338.832 34.413  158.731   27.760  0.0000    0.0000  158.731   27.760  ?       ?       338.832 34.413  0.000000       34.41267 
1 1 1 16  19  5  o 232.696 17.232  68.076    9.6121  73.710    13.135  61.582    14.103  238.506 23.101  214.566 27.885  23.93991       36.21061 
1 1 1 16  19  6  o 213.071 17.711  57.415    9.0284  63.468    14.463  53.550    11.557  216.862 28.299  201.852 24.196  15.00948       37.23318 
1 1 1 16  19  7  o 162.504 27.546  35.863    10.421  35.863    10.421  0.0000    0.0000  162.504 27.546  ?       ?       0.000000       27.54601 
1 1 1 16  19  8  o 177.565 17.826  40.098    7.5384  40.433    7.8445  36.057    27.251  177.953 18.530  141.620 55.234  36.33308       58.25981 
1 1 1 16  20  0  o 288.190 23.547  107.081   16.240  104.049   17.041  137.093   53.613  282.744 25.229  245.037 79.371  37.70746       83.28444 
1 1 1 16  20  1  o 262.836 18.041  86.903    11.378  100.945   15.523  70.597    16.727  279.782 23.189  227.878 31.225  51.90404       38.89398 
1 1 1 16  20  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  20  3  o 201.607 22.323  52.637    10.683  0.0000    0.0000  52.637    10.683  ?       ?       201.607 22.323  0.000000       22.32267 
1 1 1 16  20  4  o 231.197 20.236  68.493    11.181  63.876    17.766  71.521    14.388  210.670 36.238  231.945 26.150  -21.27444      44.68751 
1 1 1 16  20  5  o 168.833 15.449  35.811    6.2272  29.562    8.4524  43.230    9.2096  149.032 24.331  182.591 21.291  -33.55917      32.33082 
1 1 1 16  20  6  o 72.760  27.426  5.8564    6.5653  6.8286    6.8286  -6.0297   23.876  76.246  28.121  93.218  43.437  -16.97243      51.74522 
1 1 1 16  21  0  o 251.406 35.612  89.310    21.011  89.310    21.011  0.0000    0.0000  251.406 35.612  ?       ?       0.000000       35.61219 
1 1 1 16  21  1  f 60.872  20.938  4.4255    3.7219  -0.4334   13.416  4.8306    3.8740  78.812  35.060  63.016  21.368  15.79622       41.05892 
1 1 1 16  21  2  o 259.190 32.137  93.402    19.679  0.0000    0.0000  93.402    19.679  ?       ?       259.190 32.137  0.000000       32.13671 
1 1 1 16  21  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 16  21  4  o 41.507  17.494  0.4303    2.9928  1.9064    7.4188  0.1434    3.2707  65.062  27.489  42.242  18.064  22.82030       32.89293 
1 1 1 16  22  0  o 125.004 16.285  19.859    4.7980  49.780    13.917  15.823    5.1113  188.532 31.700  109.974 19.988  78.55830       37.47502 
1 1 1 16  22  1  o 166.335 22.028  36.204    8.6285  63.786    35.581  34.480    8.8939  170.822 63.963  161.432 23.511  9.390869       68.14671 
1 1 1 17  -23 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -23 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -22 19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -21 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -21 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -21 2  o 168.642 20.458  35.983    8.1593  29.904    10.684  44.492    12.639  149.397 30.650  183.640 29.508  -34.24298      42.54557 
1 1 1 17  -21 3  o 156.524 33.656  33.250    12.340  33.250    12.340  0.0000    0.0000  156.524 33.656  ?       ?       0.000000       33.65574 
1 1 1 17  -21 4  o 263.222 18.259  86.200    11.532  76.843    18.157  92.525    14.929  241.249 31.961  270.399 23.089  -29.15057      39.42840 
1 1 1 17  -21 5  o 128.814 20.637  21.148    6.2013  6.7911    9.2019  33.095    8.3938  83.660  32.242  161.229 22.149  -77.56870      39.11669 
1 1 1 17  -21 6  o 206.862 23.027  54.308    11.305  0.0000    0.0000  54.308    11.305  ?       ?       206.862 23.027  0.000000       23.02730 
1 1 1 17  -21 7  o 111.230 25.142  16.212    6.5924  16.474    9.1827  15.933    9.4700  111.036 32.313  109.422 33.063  1.614494       46.23095 
1 1 1 17  -21 8  o 121.837 25.538  19.418    7.2712  10.423    9.3553  33.142    11.556  93.433  33.122  157.631 31.469  -64.19785      45.68764 
1 1 1 17  -21 9  f 81.317  31.518  6.1738    8.8305  0.6473    10.059  24.737    18.437  73.371  31.533  134.279 46.581  -60.90833      56.24994 
1 1 1 17  -21 10 o 305.243 21.529  116.911   15.764  116.724   18.263  117.455   31.221  302.898 25.202  287.351 46.599  15.54694       52.97712 
1 1 1 17  -21 11 o 194.344 18.824  47.216    8.7216  56.728    11.681  35.234    13.110  211.366 23.277  161.072 34.737  50.29431       41.81467 
1 1 1 17  -21 12 f 267.876 24.197  91.139    15.480  82.824    26.476  95.458    19.082  239.473 47.472  270.927 29.658  -31.45386      55.97508 
1 1 1 17  -21 13 o 146.588 22.676  27.524    7.7661  29.574    12.722  26.307    9.8048  146.555 36.178  140.542 29.822  6.013229       46.88476 
1 1 1 17  -21 14 o 238.969 18.312  71.153    10.484  85.934    16.461  61.065    13.600  258.395 26.775  217.626 26.425  40.76909       37.61919 
1 1 1 17  -21 15 o 315.199 21.396  124.906   16.185  134.596   23.086  115.540   22.697  321.145 30.128  295.737 32.315  25.40747       44.18107 
1 1 1 17  -21 16 o 130.571 32.685  23.229    10.279  23.229    10.279  0.0000    0.0000  130.571 32.685  ?       ?       0.000000       32.68548 
1 1 1 17  -21 17 o 231.169 18.837  66.907    10.422  63.577    11.679  79.925    23.092  223.917 21.883  237.754 41.752  -13.83734      47.13933 
1 1 1 17  -21 18 o 196.556 16.989  48.201    7.9827  49.914    11.201  46.432    11.380  196.947 24.055  189.118 25.579  7.829376       35.11361 
1 1 1 17  -21 19 o 210.829 24.319  57.277    12.152  0.0000    0.0000  57.277    12.152  ?       ?       210.829 24.319  0.000000       24.31898 
1 1 1 17  -21 20 o 294.755 19.625  109.237   13.886  105.808   20.671  112.056   18.745  282.042 30.860  293.652 26.734  -11.61041      40.82950 
1 1 1 17  -21 21 o 78.287  27.764  7.2447    6.5741  1.4615    8.0915  18.477    11.276  67.554  28.633  115.454 36.294  -47.90010      46.22879 
1 1 1 17  -20 0  f 195.239 15.076  47.113    7.0509  48.386    9.8435  45.773    10.105  195.708 21.170  189.758 22.494  5.950562       30.88920 
1 1 1 17  -20 1  f 93.217  25.417  11.380    5.8761  12.212    7.9619  10.386    8.7083  96.985  30.499  92.225  32.012  4.759865       44.21478 
1 1 1 17  -20 2  o 173.531 25.848  38.873    10.499  38.873    10.499  0.0000    0.0000  173.531 25.848  ?       ?       0.000000       25.84797 
1 1 1 17  -20 3  o 115.992 23.842  17.479    6.4533  18.113    9.3607  16.904    8.9088  116.187 32.239  112.480 31.540  3.706467       45.10099 
1 1 1 17  -20 4  o 149.796 17.754  28.061    6.2959  17.220    8.4532  41.567    9.4351  113.690 30.264  181.230 22.015  -67.54046      37.42461 
1 1 1 17  -20 5  o 70.295  28.313  3.3859    7.3806  0.0000    0.0000  3.3859    7.3806  ?       ?       70.295  28.313  0.000000       28.31341 
1 1 1 17  -20 6  o 45.565  20.860  -3.3020   5.1630  -14.3212  7.7049  5.6780    6.9555  44.037  21.562  75.221  28.256  -31.18352      35.54333 
1 1 1 17  -20 7  o 152.892 18.525  29.271    6.6985  20.318    8.9506  40.670    10.099  123.586 30.248  178.638 24.026  -55.05273      38.62893 
1 1 1 17  -20 8  o 229.648 19.311  65.707    10.608  60.101    15.815  70.291    14.302  214.163 31.531  234.884 25.636  -20.72163      40.63752 
1 1 1 17  -20 9  o 263.393 24.272  87.758    15.261  87.758    15.261  0.0000    0.0000  263.393 24.272  ?       ?       0.000000       24.27176 
1 1 1 17  -20 10 o 217.254 17.537  58.533    9.1199  77.656    13.528  42.602    12.347  248.291 22.824  180.698 29.307  67.59273       37.14563 
1 1 1 17  -20 11 o 97.943  27.873  12.547    6.9053  11.906    9.5967  13.235    9.9435  98.131  33.625  102.227 34.234  -4.096069      47.98520 
1 1 1 17  -20 12 o 102.940 34.600  13.441    10.157  0.0000    0.0000  13.441    10.157  ?       ?       102.940 34.600  0.000000       34.60004 
1 1 1 17  -20 13 o 115.894 26.626  17.667    7.2930  15.547    10.005  20.070    10.653  108.652 34.192  121.845 34.602  -13.19294      48.64540 
1 1 1 17  -20 14 o 147.566 19.885  27.498    6.9040  11.630    8.4839  58.609    11.879  95.765  31.608  214.955 23.261  -119.1893      39.24490 
1 1 1 17  -20 15 o 81.399  28.111  7.9120    6.7114  7.9120    6.7114  0.0000    0.0000  81.399  28.111  ?       ?       0.000000       28.11090 
1 1 1 17  -20 16 o 134.511 20.218  22.990    6.3627  24.548    8.6869  21.188    9.3456  136.554 27.305  125.471 31.028  11.08266       41.33135 
1 1 1 17  -20 17 o 165.817 19.410  34.627    7.6235  41.558    13.783  31.572    9.1507  175.275 33.797  156.090 25.136  19.18538       42.11951 
1 1 1 17  -20 18 o 89.862  30.716  10.026    8.0067  0.0000    0.0000  10.026    8.0067  ?       ?       89.862  30.716  0.000000       30.71570 
1 1 1 17  -20 19 f 187.392 20.075  44.349    8.9407  54.257    12.261  33.099    13.066  204.964 25.316  154.434 35.750  50.53084       43.80567 
1 1 1 17  -20 20 f 210.136 17.096  55.109    8.5983  42.050    11.588  71.106    12.825  178.571 27.783  236.022 22.791  -57.45099      35.93507 
1 1 1 17  -20 21 o 252.007 24.394  81.759    14.656  81.759    14.656  0.0000    0.0000  252.007 24.394  ?       ?       0.000000       24.39449 
1 1 1 17  -20 22 o 81.319  27.827  8.1835    6.5720  10.751    7.9764  2.7546    11.597  91.382  30.662  80.470  34.200  10.91219       45.93222 
1 1 1 17  -19 0  o 307.393 18.734  117.417   13.837  119.320   17.799  114.511   21.998  306.987 24.212  296.221 31.230  10.76505       39.51586 
1 1 1 17  -19 1  o 157.292 32.414  33.059    11.899  33.059    11.899  0.0000    0.0000  157.292 32.414  ?       ?       0.000000       32.41388 
1 1 1 17  -19 2  o 80.330  28.439  7.3888    6.8947  6.5537    9.1658  8.4772    10.464  83.368  32.166  90.931  34.545  -7.562508      47.20152 
1 1 1 17  -19 3  o 51.699  23.427  -3.1933   6.3040  -11.9062  10.553  1.6412    7.8608  58.202  27.654  68.052  28.496  -9.849709      39.70883 
1 1 1 17  -19 4  f 105.218 32.251  14.420    8.9672  0.0000    0.0000  14.420    8.9672  ?       ?       105.218 32.251  0.000000       32.25090 
1 1 1 17  -19 5  o 109.829 29.908  15.890    8.1423  16.586    14.701  15.582    9.7793  116.134 41.483  109.227 33.716  6.907158       53.45683 
1 1 1 17  -19 6  o 311.224 20.921  120.570   15.628  102.251   22.156  138.708   22.047  279.991 33.437  330.130 27.923  -50.13977      43.56352 
1 1 1 17  -19 7  o 171.247 22.038  36.984    8.9002  60.061    13.146  17.454    12.094  217.480 25.522  115.913 37.709  101.5664       45.53373 
1 1 1 17  -19 8  o 264.284 29.644  89.718    18.589  89.718    18.589  0.0000    0.0000  264.284 29.644  ?       ?       0.000000       29.64416 
1 1 1 17  -19 9  o 80.171  27.202  7.6486    6.2781  12.756    8.8745  2.5320    8.8827  100.228 32.278  73.669  30.525  26.55812       44.42527 
1 1 1 17  -19 10 o 193.700 18.687  46.659    8.6302  49.240    11.166  42.829    13.601  197.246 23.937  180.374 32.425  16.87187       40.30386 
1 1 1 17  -19 11 o 240.768 30.802  75.073    17.495  0.0000    0.0000  75.073    17.495  ?       ?       240.768 30.802  0.000000       30.80178 
1 1 1 17  -19 12 o 75.048  28.351  5.4916    7.0241  5.6694    8.5614  5.1256    12.286  79.801  31.006  88.482  36.199  -8.681023      47.66287 
1 1 1 17  -19 13 o 317.786 16.099  124.272   12.311  122.977   15.996  126.155   19.282  313.930 21.230  315.724 25.514  -1.794312      33.19191 
1 1 1 17  -19 14 o 437.282 28.805  244.649   30.241  244.649   30.241  0.0000    0.0000  437.282 28.805  ?       ?       0.000000       28.80544 
1 1 1 17  -19 15 f 240.976 14.894  71.450    8.6224  62.425    12.640  79.304    11.792  221.826 23.983  252.258 19.514  -30.43169      30.91912 
1 1 1 17  -19 16 o 119.604 23.434  18.520    6.5246  19.367    10.090  17.911    8.5532  119.834 33.554  115.838 30.258  3.995712       45.18228 
1 1 1 17  -19 17 o 190.094 24.883  46.352    11.146  0.0000    0.0000  46.352    11.146  ?       ?       190.094 24.883  0.000000       24.88293 
1 1 1 17  -19 18 o 181.172 18.054  41.027    7.7916  46.688    11.628  36.414    10.497  190.094 26.019  167.137 26.928  22.95705       37.44515 
1 1 1 17  -19 19 o 44.634  20.902  -5.2432   5.6418  -3.1904   8.1824  -7.1037   7.7896  59.698  26.904  52.239  24.494  7.459682       36.38404 
1 1 1 17  -19 20 o 279.832 23.785  99.831    15.917  99.831    15.917  0.0000    0.0000  279.832 23.785  ?       ?       0.000000       23.78487 
1 1 1 17  -19 21 o 224.895 20.414  63.903    10.963  66.553    12.752  56.392    21.465  227.928 23.511  194.266 46.406  33.66260       52.02197 
1 1 1 17  -19 22 f 274.412 19.680  94.837    12.951  91.118    20.164  97.449    16.898  259.677 32.900  274.164 25.833  -14.48712      41.83052 
1 1 1 17  -19 23 o 80.651  33.637  3.9422    10.888  0.0000    0.0000  3.9422    10.888  ?       ?       80.651  33.637  0.000000       33.63715 
1 1 1 17  -18 0  o 63.719  27.244  0.3643    7.4385  2.0852    9.2604  -2.7655   12.488  73.830  30.923  76.156  33.856  -2.326630      45.85240 
1 1 1 17  -18 1  o 382.934 20.792  182.288   19.150  187.048   24.973  175.495   29.835  384.080 27.106  366.958 34.065  17.12222       43.53363 
1 1 1 17  -18 2  o 350.445 15.684  150.721   13.236  151.806   20.382  149.931   17.406  347.688 24.437  347.351 20.853  0.3367920      32.12477 
1 1 1 17  -18 3  o 303.645 18.644  113.940   13.602  95.395    21.150  127.020   17.762  271.080 32.996  318.659 23.248  -47.57828      40.36311 
1 1 1 17  -18 4  o 125.669 29.680  20.754    8.8602  0.0000    0.0000  20.754    8.8602  ?       ?       125.669 29.680  0.000000       29.68041 
1 1 1 17  -18 5  o 391.736 20.542  190.057   19.360  191.377   31.004  189.213   24.786  385.039 33.692  387.542 26.654  -2.503204      42.96028 
1 1 1 17  -18 6  o 337.241 18.633  140.297   15.111  134.051   24.222  144.277   19.336  323.341 31.425  339.773 23.721  -16.43243      39.37234 
1 1 1 17  -18 7  o 230.254 29.026  67.815    15.777  67.815    15.777  0.0000    0.0000  230.254 29.026  ?       ?       0.000000       29.02568 
1 1 1 17  -18 8  o 66.855  24.050  4.7698    4.9507  2.4520    9.0000  5.7754    5.9282  74.121  30.720  73.153  26.318  0.9678726      40.45150 
1 1 1 17  -18 9  o 265.302 18.832  87.013    11.983  105.168   18.630  74.200    15.651  288.347 27.079  241.729 27.295  46.61801       38.44833 
1 1 1 17  -18 10 o 311.065 30.506  123.772   22.615  0.0000    0.0000  123.772   22.615  ?       ?       311.065 30.506  0.000000       30.50597 
1 1 1 17  -18 11 o 205.895 20.630  52.875    10.117  56.947    13.906  48.296    14.746  211.033 27.983  192.011 33.000  19.02200       43.26683 
1 1 1 17  -18 12 o 193.942 20.806  47.019    9.5897  43.590    13.244  50.797    13.904  182.893 31.107  198.218 29.991  -15.32460      43.20988 
1 1 1 17  -18 13 o 255.520 19.834  81.093    12.140  81.093    12.140  0.0000    0.0000  255.520 19.834  ?       ?       0.000000       19.83447 
1 1 1 17  -18 14 o 307.253 15.377  115.884   11.370  122.011   15.097  107.853   17.283  313.493 20.053  292.570 24.699  20.92264       31.81424 
1 1 1 17  -18 15 o 274.154 15.552  92.414    10.251  105.489   14.583  79.642    14.413  290.884 20.905  251.225 24.058  39.65897       31.87164 
1 1 1 17  -18 16 o 240.153 19.318  71.790    11.106  0.0000    0.0000  71.790    11.106  ?       ?       240.153 19.318  0.000000       19.31780 
1 1 1 17  -18 17 o 108.721 25.741  15.498    6.6513  20.904    11.156  12.517    8.2847  124.239 35.453  98.486  31.129  25.75236       47.17989 
1 1 1 17  -18 18 o 112.068 24.664  16.418    6.4918  10.831    8.9101  22.739    9.4777  93.886  32.391  130.327 30.641  -36.44151      44.58805 
1 1 1 17  -18 19 f 318.983 22.897  128.550   17.516  121.720   19.747  153.753   37.932  307.818 26.841  324.212 50.073  -16.39359      56.81338 
1 1 1 17  -18 20 o 278.386 30.290  101.644   20.030  101.644   20.030  0.0000    0.0000  278.386 30.290  ?       ?       0.000000       30.29034 
1 1 1 17  -18 21 o 201.243 22.705  51.668    10.839  59.453    14.210  40.835    16.762  213.022 28.332  168.572 41.474  44.44940       50.22747 
1 1 1 17  -18 22 o 256.917 21.900  83.816    13.454  75.068    18.525  93.580    19.572  235.543 33.523  265.164 31.168  -29.62173      45.77357 
1 1 1 17  -18 23 o 139.755 22.046  25.246    7.1921  34.660    10.978  18.167    9.5195  160.592 29.398  114.707 32.754  45.88557       44.01257 
1 1 1 17  -18 24 o 240.716 21.163  73.736    12.174  62.490    16.229  88.206    18.409  214.354 32.368  256.903 30.261  -42.54916      44.31043 
1 1 1 17  -17 0  o 55.166  25.110  -4.0893   7.3432  -4.0893   7.3432  0.0000    0.0000  55.166  25.110  ?       ?       0.000000       25.10991 
1 1 1 17  -17 1  o 143.577 19.160  25.806    6.4757  20.615    8.9401  31.537    9.3927  125.241 29.969  156.986 25.669  -31.74486      39.45908 
1 1 1 17  -17 2  o 74.262  24.750  6.5615    5.1985  -3.1161   6.5490  23.046    8.5473  53.219  24.019  133.288 27.475  -80.06947      36.49410 
1 1 1 17  -17 3  f 459.949 28.648  267.076   31.654  0.0000    0.0000  267.076   31.654  ?       ?       459.949 28.648  0.000000       28.64805 
1 1 1 17  -17 4  o 293.632 16.685  105.860   11.779  104.503   16.504  107.269   16.817  289.224 23.848  292.994 23.984  -3.769257      33.82241 
1 1 1 17  -17 5  o 215.434 14.864  56.896    7.6834  59.015    11.853  55.360    10.090  217.188 22.952  211.180 20.031  6.008911       30.46401 
1 1 1 17  -17 6  o 110.413 31.494  15.847    8.8057  15.847    8.8057  0.0000    0.0000  110.413 31.494  ?       ?       0.000000       31.49382 
1 1 1 17  -17 7  o 284.998 15.060  99.394    10.325  123.363   16.655  84.432    13.159  315.273 22.020  260.877 21.072  54.39676       30.47845 
1 1 1 17  -17 8  o 65.981  24.416  4.3141    5.1553  10.468    8.0306  0.0000    6.7238  92.741  30.758  60.344  25.854  32.39685       40.18053 
1 1 1 17  -17 9  o 202.980 19.619  51.114    9.4946  0.0000    0.0000  51.114    9.4946  ?       ?       202.980 19.619  0.000000       19.61933 
1 1 1 17  -17 10 o 207.262 16.879  52.921    8.3729  49.683    11.341  56.800    12.414  198.693 24.137  212.442 24.661  -13.74896      34.50746 
1 1 1 17  -17 11 o 108.688 24.581  15.248    6.2984  17.132    8.5713  13.036    9.2863  114.432 30.481  101.997 33.033  12.43504       44.94727 
1 1 1 17  -17 12 o 478.416 26.820  287.445   30.854  295.961   43.729  279.002   43.539  476.010 38.376  461.083 39.493  14.92694       55.06753 
1 1 1 17  -17 13 o 58.463  24.895  0.2978    6.1661  -0.7922   7.3727  2.8349    11.248  61.346  26.679  81.921  34.179  -20.57453      43.35902 
1 1 1 17  -17 14 f 78.373  26.095  7.3716    5.7791  14.034    8.1363  0.5875    8.2101  103.979 30.460  67.406  28.716  36.57317       41.86208 
1 1 1 17  -17 15 o 100.206 29.208  13.022    7.4976  1.8731    15.242  16.580    8.6115  90.974  38.951  112.246 30.835  -21.27258      49.67880 
1 1 1 17  -17 16 o 110.540 28.982  16.071    7.8275  45.123    14.223  3.4488    9.3751  184.927 33.071  77.152  31.600  107.7747       45.74083 
1 1 1 17  -17 17 o 251.125 16.525  77.803    9.9629  82.206    12.737  70.864    15.991  256.604 20.737  234.513 28.851  22.09143       35.53023 
1 1 1 17  -17 18 o 406.684 20.083  205.736   19.657  195.720   32.737  211.384   24.582  384.704 35.654  408.940 25.019  -24.23538      43.55589 
1 1 1 17  -17 19 o 146.707 34.043  29.204    11.824  29.204    11.824  0.0000    0.0000  146.707 34.043  ?       ?       0.000000       34.04314 
1 1 1 17  -17 20 o 421.822 20.517  222.542   20.832  210.788   24.829  250.490   38.286  406.751 25.411  431.106 37.148  -24.35489      45.00733 
1 1 1 17  -17 21 o 126.749 26.130  21.168    7.7301  18.051    9.6387  26.787    12.941  115.277 32.972  138.300 37.722  -23.02286      50.10115 
1 1 1 17  -17 22 o 67.304  29.633  -1.1578   9.3461  0.0000    0.0000  -1.1578   9.3461  ?       ?       67.304  29.633  0.000000       29.63278 
1 1 1 17  -17 23 o 118.577 24.654  18.550    6.8274  12.794    8.2866  30.715    12.047  98.179  31.145  148.739 34.256  -50.55949      46.29793 
1 1 1 17  -17 24 f 125.659 21.930  20.510    6.4110  17.559    7.5786  27.937    12.022  113.977 27.795  140.602 35.434  -26.62509      45.03478 
1 1 1 17  -17 25 o 136.399 28.081  25.091    8.9389  25.091    8.9389  0.0000    0.0000  136.399 28.081  ?       ?       0.000000       28.08142 
1 1 1 17  -16 0  o 370.818 17.613  168.981   15.723  171.457   22.255  166.513   22.217  370.218 25.047  364.641 25.396  5.576477       35.66916 
1 1 1 17  -16 1  o 110.985 20.012  15.598    5.1648  20.022    7.0810  10.570    7.5499  124.997 24.340  92.389  29.773  32.60780       38.45646 
1 1 1 17  -16 2  o 311.843 20.593  120.240   15.417  0.0000    0.0000  120.240   15.417  ?       ?       311.843 20.593  0.000000       20.59309 
1 1 1 17  -16 3  o 291.163 13.937  103.483   9.7684  107.912   13.954  99.227    13.679  295.745 19.655  283.393 20.125  12.35223       28.13051 
1 1 1 17  -16 4  o 144.906 17.205  26.031    5.9017  30.222    8.6566  22.391    8.0671  154.556 23.976  132.001 26.238  22.55467       35.54303 
1 1 1 17  -16 5  o 205.706 20.952  52.585    10.260  52.585    10.260  0.0000    0.0000  205.706 20.952  ?       ?       0.000000       20.95206 
1 1 1 17  -16 6  o 273.520 14.157  91.348    9.3166  104.343   12.541  75.346    13.917  291.412 17.913  245.720 23.756  45.69144       29.75245 
1 1 1 17  -16 7  o 375.191 16.448  172.278   14.863  193.511   19.830  145.058   22.452  396.089 20.810  339.965 27.592  56.12375       34.55948 
1 1 1 17  -16 8  o 189.837 22.839  45.101    10.257  0.0000    0.0000  45.101    10.257  ?       ?       189.837 22.839  0.000000       22.83901 
1 1 1 17  -16 9  o 319.792 16.772  125.336   12.903  96.483    18.012  155.752   18.494  276.919 27.297  354.856 21.690  -77.93695      34.86518 
1 1 1 17  -16 10 o 387.423 17.773  184.158   16.579  175.794   23.357  192.653   23.537  375.091 25.953  393.252 24.920  -18.16013      35.97945 
1 1 1 17  -16 11 o 414.821 21.859  212.878   21.814  184.306   27.700  259.528   35.394  381.628 30.314  451.588 32.686  -69.95938      44.57899 
1 1 1 17  -16 12 o 195.171 23.487  47.812    10.845  47.812    10.845  0.0000    0.0000  195.171 23.487  ?       ?       0.000000       23.48703 
1 1 1 17  -16 13 o 256.195 14.754  80.340    9.0872  82.448    11.676  77.102    14.472  258.434 18.844  247.979 24.492  10.45505       30.90247 
1 1 1 17  -16 14 o 148.588 26.540  28.359    9.1711  31.930    11.733  22.751    14.704  155.975 32.225  131.258 41.470  24.71700       52.51809 
1 1 1 17  -16 15 o 162.136 28.416  33.956    10.718  0.0000    0.0000  33.956    10.718  ?       ?       162.136 28.416  0.000000       28.41591 
1 1 1 17  -16 16 o 180.032 21.305  40.650    9.0808  53.052    13.382  30.065    12.363  203.497 27.978  149.987 34.814  53.50966       44.66283 
1 1 1 17  -16 17 o 136.826 21.845  23.776    6.9735  27.157    10.233  20.845    9.5285  143.587 30.464  125.323 31.526  18.26319       43.84008 
1 1 1 17  -16 18 o 60.929  27.314  -3.0225   8.3093  -3.0225   8.3093  0.0000    0.0000  60.929  27.314  ?       ?       0.000000       27.31383 
1 1 1 17  -16 19 f 426.773 19.984  226.465   20.533  227.486   28.178  225.309   29.981  422.051 27.810  418.260 29.888  3.791138       40.82449 
1 1 1 17  -16 20 o 245.203 20.391  75.329    11.962  74.290    16.597  76.453    17.255  238.938 29.390  241.962 30.194  -3.024292      42.13583 
1 1 1 17  -16 21 o 121.065 41.705  19.695    14.769  0.0000    0.0000  19.695    14.769  ?       ?       121.065 41.705  0.000000       41.70507 
1 1 1 17  -16 22 o 130.482 23.333  22.086    7.0803  19.066    8.1893  31.029    14.090  119.220 28.782  148.074 38.914  -28.85360      48.40099 
1 1 1 17  -16 23 o 284.204 18.674  101.066   12.742  66.546    19.429  127.121   16.879  218.339 38.252  316.616 22.223  -98.27740      44.23870 
1 1 1 17  -16 24 o 79.121  28.816  7.1802    7.1355  7.1802    7.1355  0.0000    0.0000  79.121  28.816  ?       ?       0.000000       28.81644 
1 1 1 17  -16 25 o 235.561 19.271  70.080    10.864  32.560    15.099  110.352   15.643  148.511 40.844  293.892 22.211  -145.3811      46.49237 
1 1 1 17  -16 26 o 45.922  21.144  -3.5821   5.4099  -2.8341   6.6164  -5.0910   9.3969  53.100  24.037  60.887  27.973  -7.787815      36.88201 
1 1 1 17  -15 0  o 456.422 19.246  256.178   21.160  208.575   27.739  322.430   32.724  407.325 28.385  507.883 26.783  -100.5574      39.02654 
1 1 1 17  -15 1  o 230.092 22.617  65.941    12.402  0.0000    0.0000  65.941    12.402  ?       ?       230.092 22.617  0.000000       22.61727 
1 1 1 17  -15 2  o 404.363 18.406  200.650   17.921  171.810   25.236  229.991   25.454  369.881 28.479  430.272 24.606  -60.39120      37.63680 
1 1 1 17  -15 3  o 297.088 18.496  108.471   13.200  113.905   17.051  100.342   20.855  302.841 23.505  281.094 31.258  21.74780       39.11003 
1 1 1 17  -15 4  o 195.611 23.876  47.914    11.042  47.914    11.042  0.0000    0.0000  195.611 23.876  ?       ?       0.000000       23.87623 
1 1 1 17  -15 5  o 563.207 29.588  397.410   40.090  382.849   46.041  443.075   81.534  548.855 34.927  563.246 60.929  -14.39124      70.22967 
1 1 1 17  -15 6  o 122.727 22.705  19.113    6.4797  26.102    9.2361  12.339    9.0930  142.592 27.829  100.264 32.703  42.32784       42.94122 
1 1 1 17  -15 7  o 261.917 22.335  85.035    13.989  109.319   24.884  73.816    16.914  291.549 36.126  241.466 29.635  50.08290       46.72618 
1 1 1 17  -15 8  o 142.264 22.625  25.509    7.5108  28.362    11.515  23.396    9.9087  147.344 33.173  134.072 31.200  13.27132       45.54013 
1 1 1 17  -15 9  o 137.160 18.249  23.405    5.8929  18.539    7.9864  29.220    8.7311  119.708 28.116  151.911 24.651  -32.20292      37.39223 
1 1 1 17  -15 10 o 407.181 18.154  203.285   17.801  201.220   25.176  205.350   25.172  401.813 26.094  406.068 25.810  -4.255341      36.70241 
1 1 1 17  -15 11 o 142.359 27.440  26.035    9.0888  26.035    9.0888  0.0000    0.0000  142.359 27.440  ?       ?       0.000000       27.43975 
1 1 1 17  -15 12 o 210.960 17.767  54.844    8.9651  55.844    11.428  53.244    14.456  211.537 22.734  203.974 30.272  7.562683       37.85803 
1 1 1 17  -15 13 o 177.078 17.162  38.708    7.2450  44.141    8.9686  28.505    12.292  188.493 20.014  146.789 35.150  41.70413       40.44820 
1 1 1 17  -15 14 o 102.179 29.837  13.430    7.8176  0.0000    0.0000  13.430    7.8176  ?       ?       102.179 29.837  0.000000       29.83704 
1 1 1 17  -15 15 o 341.418 19.155  143.737   15.725  139.588   24.917  146.484   20.273  330.546 31.608  342.316 24.696  -11.76993      40.11182 
1 1 1 17  -15 16 o 267.071 16.474  87.663    10.570  97.715    14.958  77.634    14.939  280.005 22.311  248.255 25.279  31.74940       33.71637 
1 1 1 17  -15 17 o 192.551 30.180  48.008    13.569  48.008    13.569  0.0000    0.0000  192.551 30.180  ?       ?       0.000000       30.17982 
1 1 1 17  -15 18 o 234.316 18.518  68.057    10.391  69.836    13.073  65.005    17.122  235.624 23.286  222.960 32.787  12.66446       40.21467 
1 1 1 17  -15 19 o 179.772 20.332  40.535    8.6696  37.383    10.417  47.639    15.638  170.497 26.139  188.478 35.674  -17.98009      44.22536 
1 1 1 17  -15 20 o 96.150  37.476  9.0127    12.539  0.0000    0.0000  9.0127    12.539  ?       ?       96.150  37.476  0.000000       37.47638 
1 1 1 17  -15 21 o 73.273  27.099  5.6527    6.3491  5.8433    7.1549  4.9469    13.771  75.981  28.633  90.866  37.858  -14.88496      47.46679 
1 1 1 17  -15 22 o 169.015 23.193  36.628    9.2143  16.883    10.785  89.979    17.729  111.963 35.534  262.942 28.377  -150.9796      45.47450 
1 1 1 17  -15 23 o 64.325  27.908  -0.1478   8.0278  -0.1478   8.0278  0.0000    0.0000  64.325  27.908  ?       ?       0.000000       27.90800 
1 1 1 17  -15 24 f 91.961  28.598  11.125    7.0208  8.1703    8.5830  17.099    12.205  84.977  31.493  112.220 37.929  -27.24347      49.29953 
1 1 1 17  -15 25 o 84.472  24.680  9.3991    5.3473  6.3518    6.3685  16.682    9.8454  74.752  27.224  109.841 33.816  -35.08894      43.41293 
1 1 1 17  -15 26 o 105.432 31.708  15.291    8.7246  0.0000    0.0000  15.291    8.7246  ?       ?       105.432 31.708  0.000000       31.70848 
1 1 1 17  -14 0  o 444.591 23.969  244.937   25.632  0.0000    0.0000  244.937   25.632  ?       ?       444.591 23.969  0.000000       23.96871 
1 1 1 17  -14 1  o 305.115 15.000  113.646   11.016  121.110   17.289  108.545   14.293  312.670 23.065  296.863 20.060  15.80762       30.56827 
1 1 1 17  -14 2  o 418.041 16.974  213.612   17.095  207.795   26.328  217.852   22.478  408.512 26.843  420.321 22.230  -11.80905      34.85347 
1 1 1 17  -14 3  o 188.787 20.670  44.196    9.2670  43.006    10.864  47.376    17.755  185.086 24.948  189.416 40.079  -4.330093      47.20907 
1 1 1 17  -14 4  o 58.441  26.345  -3.7380   7.8513  -3.7380   7.8513  0.0000    0.0000  58.441  26.345  ?       ?       0.000000       26.34451 
1 1 1 17  -14 5  o 208.107 15.344  52.995    7.6548  66.350    11.422  42.106    10.314  231.826 20.623  183.478 23.847  48.34749       31.52759 
1 1 1 17  -14 6  o 150.605 17.887  28.064    6.3769  35.423    9.4473  21.905    8.6428  168.025 23.968  130.499 28.253  37.52510       37.04968 
1 1 1 17  -14 7  o 89.187  31.464  8.8577    8.4336  0.0000    0.0000  8.8577    8.4336  ?       ?       89.187  31.464  0.000000       31.46382 
1 1 1 17  -14 8  o 113.979 22.839  16.518    6.0655  9.7170    8.1229  25.090    9.1190  91.109  30.941  139.900 27.977  -48.79130      41.71462 
1 1 1 17  -14 9  o 234.702 15.298  67.342    8.6212  67.029    10.569  67.963    14.904  233.381 18.920  232.749 27.026  0.6318512      32.99026 
1 1 1 17  -14 10 o 110.963 27.645  15.877    7.3783  15.877    7.3783  0.0000    0.0000  110.963 27.645  ?       ?       0.000000       27.64455 
1 1 1 17  -14 11 o 149.702 17.960  27.770    6.3618  26.999    8.8703  28.586    9.1290  145.555 26.206  149.880 26.181  -4.324417      37.04348 
1 1 1 17  -14 12 o 108.945 24.492  15.234    6.2848  10.863    8.3374  20.987    9.5646  94.741  31.337  126.895 31.395  -32.15312      44.35799 
1 1 1 17  -14 13 o 338.753 31.581  145.538   25.530  0.0000    0.0000  145.538   25.530  ?       ?       338.753 31.581  0.000000       31.58088 
1 1 1 17  -14 14 o 171.000 17.539  36.146    7.1380  34.588    10.224  37.628    9.9702  164.770 26.608  172.620 24.621  -7.850433      36.25167 
1 1 1 17  -14 15 o 351.306 17.362  151.466   14.680  141.206   20.573  162.106   20.952  335.960 25.557  360.724 24.199  -24.76404      35.19556 
1 1 1 17  -14 16 o 96.909  33.216  11.225    9.3651  11.225    9.3651  0.0000    0.0000  96.909  33.216  ?       ?       0.000000       33.21644 
1 1 1 17  -14 17 o 238.044 23.349  71.009    13.246  64.595    16.115  84.372    23.261  224.031 30.592  251.747 39.576  -27.71602      50.02163 
1 1 1 17  -14 18 o 66.460  26.413  3.1861    6.3361  4.8086    8.0062  0.4667    10.365  76.262  29.882  74.718  32.058  1.544502       43.82501 
1 1 1 17  -14 19 o 217.419 25.837  60.157    13.297  0.0000    0.0000  60.157    13.297  ?       ?       217.419 25.837  0.000000       25.83697 
1 1 1 17  -14 20 o 453.496 21.606  256.645   23.587  224.525   31.807  295.891   35.158  416.164 31.900  479.356 30.539  -63.19177      44.16187 
1 1 1 17  -14 21 o 339.952 19.873  144.057   16.239  86.716    23.903  193.212   22.131  250.777 40.888  391.453 23.526  -140.6761      47.17278 
1 1 1 17  -14 22 o 52.104  23.847  -4.0175   6.7411  -4.5364   7.2749  -0.8663   17.928  53.704  24.651  92.042  40.760  -38.33797      47.63448 
1 1 1 17  -14 23 o 94.397  31.417  11.432    8.3769  11.432    8.3769  0.0000    0.0000  94.397  31.417  ?       ?       0.000000       31.41715 
1 1 1 17  -14 24 o 276.475 17.701  95.385    11.753  50.549    17.922  129.217   15.568  187.701 40.722  320.404 20.229  -132.7036      45.46963 
1 1 1 17  -14 25 o 181.213 35.718  45.980    15.071  0.0000    0.0000  45.980    15.071  ?       ?       181.213 35.718  0.000000       35.71799 
1 1 1 17  -14 26 f 96.986  25.605  12.624    6.0824  11.034    6.4970  23.905    17.306  90.927  27.366  127.401 45.060  -36.47337      52.71902 
1 1 1 17  -13 0  o 172.078 15.830  36.364    6.5025  44.863    9.0974  27.487    9.2979  190.383 20.096  146.755 27.246  43.62787       33.85492 
1 1 1 17  -13 1  o 83.730  24.951  8.7646    5.4211  4.8396    7.8386  12.363    7.5054  76.601  29.694  98.916  29.329  -22.31548      41.73663 
1 1 1 17  -13 2  f 154.052 18.142  29.348    6.6182  41.637    9.7993  19.041    8.9742  182.832 22.687  121.395 30.627  61.43708       38.11456 
1 1 1 17  -13 3  o 69.781  29.079  1.5410    8.1265  1.5410    8.1265  0.0000    0.0000  69.781  29.079  ?       ?       0.000000       29.07852 
1 1 1 17  -13 4  o 284.740 17.094  99.127    11.697  111.879   15.343  81.434    18.073  301.568 21.209  254.505 29.989  47.06276       36.73141 
1 1 1 17  -13 5  o 338.857 16.511  140.123   13.466  148.083   16.429  123.825   23.508  347.598 19.658  313.997 31.433  33.60114       37.07330 
1 1 1 17  -13 6  o 58.716  26.312  -3.2446   7.7026  0.0000    0.0000  -3.2446   7.7026  ?       ?       58.716  26.312  0.000000       26.31166 
1 1 1 17  -13 7  o 171.807 15.728  36.204    6.4516  37.626    8.8105  34.560    9.4734  174.037 21.420  165.988 24.365  8.048126       32.44192 
1 1 1 17  -13 8  o 280.461 15.908  96.024    10.727  106.113   15.557  86.877    14.812  293.391 22.126  264.973 23.395  28.41797       32.20044 
1 1 1 17  -13 9  o 243.497 21.795  73.242    12.677  73.242    12.677  0.0000    0.0000  243.497 21.795  ?       ?       0.000000       21.79514 
1 1 1 17  -13 10 o 507.806 20.831  316.384   25.484  342.502   30.992  261.850   44.782  526.805 24.434  451.073 41.591  75.73114       48.23716 
1 1 1 17  -13 11 f 85.116  23.759  9.1801    5.0675  4.8421    6.9156  14.211    7.4471  73.671  28.061  105.232 28.580  -31.56116      40.05309 
1 1 1 17  -13 12 o 195.370 25.081  47.868    11.558  0.0000    0.0000  47.868    11.558  ?       ?       195.370 25.081  0.000000       25.08150 
1 1 1 17  -13 13 o 410.568 20.560  207.378   20.314  211.532   25.949  200.802   32.650  412.274 26.206  397.385 34.370  14.88843       43.22096 
1 1 1 17  -13 14 o 133.001 19.860  22.159    6.1819  24.358    8.9404  20.145    8.5573  137.515 27.885  124.618 28.991  12.89723       40.22473 
1 1 1 17  -13 15 o 90.055  25.669  10.342    5.8518  10.518    8.0075  10.141    8.5728  93.010  30.708  92.762  31.781  0.2483292      44.19305 
1 1 1 17  -13 16 o 175.958 29.694  39.875    12.166  39.875    12.166  0.0000    0.0000  175.958 29.694  ?       ?       0.000000       29.69419 
1 1 1 17  -13 17 o 113.070 25.706  16.549    6.8578  10.330    9.7661  22.599    9.6320  95.097  33.829  131.194 30.920  -36.09711      45.83030 
1 1 1 17  -13 18 o 374.420 19.002  172.999   17.120  103.852   26.633  221.693   22.350  278.734 40.785  422.445 21.990  -143.7108      46.33540 
1 1 1 17  -13 19 o 68.611  30.133  -1.5108   9.6085  0.0000    0.0000  -1.5108   9.6085  ?       ?       68.611  30.133  0.000000       30.13274 
1 1 1 17  -13 20 o 174.726 19.739  38.226    8.1811  21.743    9.7733  76.818    14.954  127.670 31.822  245.934 25.559  -118.2642      40.81550 
1 1 1 17  -13 21 o 468.517 19.889  272.930   22.446  223.924   30.907  327.620   32.650  415.681 31.021  507.522 26.742  -91.84073      40.95638 
1 1 1 17  -13 22 o 197.123 29.284  50.927    13.513  50.927    13.513  0.0000    0.0000  197.123 29.284  ?       ?       0.000000       29.28375 
1 1 1 17  -13 23 o 94.926  27.169  11.901    6.5423  3.7667    7.4478  39.384    13.690  70.997  28.496  169.583 34.612  -98.58620      44.83271 
1 1 1 17  -13 24 o 127.199 24.460  21.216    7.2388  12.667    8.5679  42.538    13.531  98.107  31.726  176.831 32.906  -78.72389      45.70933 
1 1 1 17  -13 25 o 398.046 38.084  220.705   36.152  0.0000    0.0000  220.705   36.152  ?       ?       398.046 38.084  0.000000       38.08420 
1 1 1 17  -13 26 o 60.935  23.292  3.5497    4.7754  3.3914    5.4723  4.0551    9.7791  62.837  24.680  77.565  32.073  -14.72828      40.46928 
1 1 1 17  -13 27 o 166.001 18.486  34.963    7.2831  22.612    10.568  46.133    10.051  126.282 33.940  188.900 22.479  -62.61794      40.70916 
1 1 1 17  -12 0  o 146.097 17.961  26.410    6.2020  39.339    9.8340  17.871    7.9917  177.498 23.527  117.869 28.418  59.62938       36.89333 
1 1 1 17  -12 1  o 329.878 15.190  132.562   12.065  160.872   18.982  113.375   15.627  361.793 21.834  303.604 21.459  58.18936       30.61395 
1 1 1 17  -12 2  o 279.060 19.511  95.513    13.062  95.513    13.062  0.0000    0.0000  279.060 19.511  ?       ?       0.000000       19.51082 
1 1 1 17  -12 3  o 644.877 21.110  509.028   32.821  501.343   40.212  524.365   56.808  637.626 26.178  645.716 36.590  -8.090149      44.99042 
1 1 1 17  -12 4  o 550.923 21.078  371.564   27.984  368.146   43.056  374.064   36.821  542.931 33.004  549.947 27.823  -7.015625      43.16716 
1 1 1 17  -12 5  o 283.251 18.866  98.249    12.828  0.0000    0.0000  98.249    12.828  ?       ?       283.251 18.866  0.000000       18.86640 
1 1 1 17  -12 6  o 443.416 23.986  241.901   25.582  244.498   29.342  233.670   52.233  444.499 27.477  421.277 52.492  23.22107       59.24878 
1 1 1 17  -12 7  o 240.038 16.617  70.432    9.5704  78.580    12.724  59.818    14.523  252.693 21.048  218.445 28.195  34.24802       35.18474 
1 1 1 17  -12 8  o 419.473 22.835  216.255   23.038  216.255   23.038  0.0000    0.0000  419.473 22.835  ?       ?       0.000000       22.83505 
1 1 1 17  -12 9  o 606.682 27.387  455.171   40.009  468.757   51.884  435.241   62.840  610.893 35.330  581.508 45.114  29.38428       57.30170 
1 1 1 17  -12 10 o 137.292 19.986  23.498    6.4300  33.085    8.7744  12.379    9.4499  162.700 22.977  101.323 33.356  61.37722       40.50368 
1 1 1 17  -12 11 o 404.437 33.347  205.826   32.271  0.0000    0.0000  205.826   32.271  ?       ?       404.437 33.347  0.000000       33.34692 
1 1 1 17  -12 12 o 475.162 22.150  277.704   25.339  311.483   39.894  254.860   32.807  497.534 33.406  451.519 30.271  46.01523       45.08141 
1 1 1 17  -12 13 o 496.574 23.439  304.269   28.021  317.401   35.898  283.794   44.827  503.960 29.636  470.001 39.882  33.95905       49.68750 
1 1 1 17  -12 14 o 137.890 18.093  23.627    5.8781  30.471    8.4921  17.333    8.1445  155.621 23.320  115.705 29.169  39.91569       37.34516 
1 1 1 17  -12 15 o 428.562 35.191  234.669   36.090  234.669   36.090  0.0000    0.0000  428.562 35.191  ?       ?       0.000000       35.19107 
1 1 1 17  -12 16 o 168.014 17.129  34.876    6.8508  41.058    11.357  31.339    8.5896  179.653 27.021  157.620 23.271  22.03314       35.66049 
1 1 1 17  -12 17 o 270.879 19.559  90.679    12.705  94.410    17.701  86.716    18.246  273.547 27.161  261.072 29.462  12.47559       40.07162 
1 1 1 17  -12 18 o 556.566 34.796  399.100   46.521  0.0000    0.0000  399.100   46.521  ?       ?       556.566 34.796  0.000000       34.79620 
1 1 1 17  -12 19 o 189.087 19.593  44.548    8.8147  21.190    10.641  95.640    15.737  126.140 34.122  276.077 23.845  -149.9371      41.62813 
1 1 1 17  -12 20 o 453.234 23.598  257.295   25.732  205.703   43.454  285.155   31.933  384.280 47.874  473.708 28.048  -89.42804      55.48475 
1 1 1 17  -12 21 o 176.658 28.478  40.605    11.733  40.605    11.733  0.0000    0.0000  176.658 28.478  ?       ?       0.000000       28.47774 
1 1 1 17  -12 22 o 396.014 24.359  198.589   23.177  123.811   31.672  284.791   34.006  295.369 45.906  468.765 30.209  -173.3961      54.95364 
1 1 1 17  -12 23 f 307.331 17.848  117.485   13.186  115.926   17.624  119.468   19.874  301.451 24.425  303.997 27.372  -2.545929      36.68541 
1 1 1 17  -12 24 o 247.278 26.584  79.383    15.621  0.0000    0.0000  79.383    15.621  ?       ?       247.278 26.584  0.000000       26.58417 
1 1 1 17  -12 25 o 125.450 25.160  20.812    7.3547  8.3490    9.4755  39.699    11.665  87.015  32.916  172.362 29.065  -85.34718      43.91127 
1 1 1 17  -12 26 o 158.743 22.457  32.654    8.3663  17.852    9.6145  78.817    16.979  113.105 33.106  242.603 29.602  -129.4981      44.41041 
1 1 1 17  -12 27 o 100.772 29.019  13.875    7.4419  13.875    7.4419  0.0000    0.0000  100.772 29.019  ?       ?       0.000000       29.01908 
1 1 1 17  -11 0  o 356.263 17.229  154.865   14.775  173.590   21.371  137.722   20.448  375.499 23.695  333.740 25.574  41.75909       34.86345 
1 1 1 17  -11 1  o 287.598 28.675  103.049   19.645  103.049   19.645  0.0000    0.0000  287.598 28.675  ?       ?       0.000000       28.67501 
1 1 1 17  -11 2  o 369.348 18.461  166.586   16.410  192.575   26.266  149.948   21.016  394.428 27.760  348.636 25.137  45.79202       37.45023 
1 1 1 17  -11 3  o 523.510 24.412  336.722   30.769  321.912   49.416  346.099   39.321  503.922 40.972  527.969 30.985  -24.04675      51.36873 
1 1 1 17  -11 4  o 374.292 29.700  174.000   26.618  0.0000    0.0000  174.000   26.618  ?       ?       374.292 29.700  0.000000       29.70041 
1 1 1 17  -11 5  o 561.738 24.016  387.278   32.494  427.738   46.281  347.943   45.633  586.284 32.829  526.940 36.089  59.34406       48.78648 
1 1 1 17  -11 6  o 492.270 19.345  295.820   22.946  293.796   30.272  298.553   35.179  488.484 25.760  490.809 29.829  -2.324280      39.41298 
1 1 1 17  -11 7  o 332.070 17.767  134.596   14.192  132.068   18.471  138.241   22.174  327.571 23.512  333.938 27.755  -6.366516      36.37504 
1 1 1 17  -11 8  o 674.496 39.913  574.595   64.704  574.595   64.704  0.0000    0.0000  674.496 39.913  ?       ?       0.000000       39.91336 
1 1 1 17  -11 9  o 392.856 16.340  188.006   15.463  187.711   20.379  188.406   23.740  391.211 21.662  390.821 25.297  0.3894043      33.30429 
1 1 1 17  -11 10 o 506.072 19.479  312.994   23.754  306.306   36.388  317.960   31.357  496.230 30.521  507.803 25.661  -11.57315      39.87515 
1 1 1 17  -11 11 o 337.702 23.100  140.506   18.720  0.0000    0.0000  140.506   18.720  ?       ?       337.702 23.100  0.000000       23.10015 
1 1 1 17  -11 12 o 305.724 15.748  114.015   11.584  122.954   16.735  105.793   16.051  315.960 22.078  292.747 22.893  23.21313       31.80422 
1 1 1 17  -11 13 o 294.501 17.021  106.073   12.050  100.634   19.153  109.635   15.502  283.567 28.358  298.235 21.679  -14.66754      35.69496 
1 1 1 17  -11 14 o 220.997 25.790  61.147    13.502  61.147    13.502  0.0000    0.0000  220.997 25.790  ?       ?       0.000000       25.79015 
1 1 1 17  -11 15 o 342.010 20.808  144.149   17.100  131.315   24.131  157.094   24.236  322.164 31.425  353.950 28.605  -31.78580      42.49438 
1 1 1 17  -11 16 o 115.949 21.110  17.030    5.6916  16.443    8.3048  17.551    7.8158  112.529 30.017  116.340 28.137  -3.811531      41.14281 
1 1 1 17  -11 17 o 122.411 30.470  19.597    8.9693  0.0000    0.0000  19.597    8.9693  ?       ?       122.411 30.470  0.000000       30.47009 
1 1 1 17  -11 18 o 63.322  22.164  4.4472    4.1791  4.0580    4.9726  5.3833    7.7117  64.422  23.953  77.106  29.567  -12.68340      38.05244 
1 1 1 17  -11 19 o 51.781  20.691  1.7258    3.9091  -1.1172   4.6832  8.2576    7.0985  47.713  20.993  83.920  28.913  -36.20658      35.73074 
1 1 1 17  -11 20 o 152.902 25.883  30.082    9.2141  30.082    9.2141  0.0000    0.0000  152.902 25.883  ?       ?       0.000000       25.88331 
1 1 1 17  -11 21 o 298.005 19.947  110.535   14.269  77.472    19.593  147.873   20.821  241.946 34.520  341.791 25.414  -99.84479      42.86628 
1 1 1 17  -11 22 o 110.912 21.423  15.834    5.5286  6.4866    6.4411  41.992    10.775  76.229  27.431  180.676 25.403  -104.4461      37.38734 
1 1 1 17  -11 23 o 155.727 24.525  31.373    8.9158  0.0000    0.0000  31.373    8.9158  ?       ?       155.727 24.525  0.000000       24.52491 
1 1 1 17  -11 24 o 168.079 16.833  35.318    6.7386  25.392    9.9626  43.690    9.1490  136.761 30.904  185.544 20.781  -48.78297      37.24127 
1 1 1 17  -11 25 o 156.946 20.016  31.361    7.4117  18.421    10.062  46.713    10.960  115.360 33.895  189.808 24.486  -74.44840      41.81419 
1 1 1 17  -11 26 f 41.546  19.898  -7.3737   5.6947  -7.3737   5.6947  0.0000    0.0000  41.546  19.898  ?       ?       0.000000       19.89799 
1 1 1 17  -11 27 o 123.447 18.902  19.555    5.4543  13.492    6.5256  33.609    9.9353  99.798  26.602  158.505 26.925  -58.70697      37.85041 
1 1 1 17  -10 0  o 113.770 31.816  16.500    9.0784  16.500    9.0784  0.0000    0.0000  113.770 31.816  ?       ?       0.000000       31.81604 
1 1 1 17  -10 1  o 236.106 15.707  68.000    8.9023  94.611    14.184  50.705    11.435  277.598 21.328  202.173 23.889  75.42503       32.02428 
1 1 1 17  -10 2  o 345.401 18.387  145.594   15.278  154.771   19.943  132.557   23.769  354.978 23.401  326.382 30.519  28.59613       38.45808 
1 1 1 17  -10 3  o 638.450 47.947  521.391   73.364  0.0000    0.0000  521.391   73.364  ?       ?       638.450 47.947  0.000000       47.94680 
1 1 1 17  -10 4  o 318.906 15.846  123.791   12.162  124.672   14.813  121.968   21.302  319.406 19.300  313.681 28.438  5.724792       34.36888 
1 1 1 17  -10 5  o 641.121 25.864  504.776   39.951  484.099   56.475  525.489   56.524  621.849 37.796  648.906 36.224  -27.05652      52.35218 
1 1 1 17  -10 6  o 438.846 21.421  235.557   22.626  256.038   36.491  222.764   28.839  453.354 33.579  424.662 28.291  28.69193       43.90804 
1 1 1 17  -10 7  o 395.152 32.222  194.420   30.473  194.420   30.473  0.0000    0.0000  395.152 32.222  ?       ?       0.000000       32.22225 
1 1 1 17  -10 8  o 405.719 17.706  200.633   17.301  208.189   24.489  193.102   24.447  411.433 24.769  395.904 25.716  15.52872       35.70461 
1 1 1 17  -10 9  o 275.543 16.594  92.631    10.987  94.049    17.725  91.746    14.002  275.285 27.018  273.264 21.394  2.021301       34.46262 
1 1 1 17  -10 10 o 590.755 44.909  446.486   63.570  0.0000    0.0000  446.486   63.570  ?       ?       590.755 44.909  0.000000       44.90870 
1 1 1 17  -10 11 o 477.406 22.707  279.775   26.096  274.238   41.852  283.297   33.379  466.035 37.515  477.893 29.069  -11.85721      47.45875 
1 1 1 17  -10 12 o 113.866 19.710  16.273    5.2221  14.503    6.5980  19.241    8.5437  106.457 25.918  122.297 29.318  -15.84049      39.13184 
1 1 1 17  -10 13 o 251.576 19.554  77.789    11.783  77.789    11.783  0.0000    0.0000  251.576 19.554  ?       ?       0.000000       19.55395 
1 1 1 17  -10 14 f 274.203 14.455  91.670    9.5351  90.510    11.284  94.567    17.830  271.879 17.281  275.129 27.198  -3.250275      32.22393 
1 1 1 17  -10 15 o 241.820 15.786  71.552    9.1658  72.398    11.405  70.010    15.403  242.361 19.661  235.982 27.554  6.378113       33.84879 
1 1 1 17  -10 16 o 131.824 27.335  22.375    8.4137  0.0000    0.0000  22.375    8.4137  ?       ?       131.824 27.335  0.000000       27.33471 
1 1 1 17  -10 17 o 103.499 19.348  13.560    4.6568  14.804    5.6538  10.934    8.2115  107.587 22.492  94.550  31.092  13.03615       38.37433 
1 1 1 17  -10 18 o 144.209 17.251  25.824    5.8869  25.369    8.6165  26.222    8.0617  140.456 26.379  143.519 24.122  -3.062668      35.74483 
1 1 1 17  -10 19 o 80.183  22.976  8.1830    4.6761  9.3482    5.7986  6.0160    7.9076  85.894  25.854  79.245  30.048  6.648109       39.64009 
1 1 1 17  -10 20 o 272.542 18.343  91.863    11.999  68.838    16.070  120.883   18.040  231.293 29.445  310.152 24.286  -78.85837      38.16819 
1 1 1 17  -10 21 o 131.720 19.035  21.855    5.8777  9.2682    6.8467  57.124    11.461  86.482  28.388  212.856 22.650  -126.3740      36.31656 
1 1 1 17  -10 22 o 75.697  29.016  5.4363    7.4250  0.0000    0.0000  5.4363    7.4250  ?       ?       75.697  29.016  0.000000       29.01620 
1 1 1 17  -10 23 o 149.218 16.937  27.843    5.9937  23.440    8.5990  32.003    8.3587  133.042 27.675  158.145 22.529  -25.10275      35.68538 
1 1 1 17  -10 24 o 76.508  24.014  7.4410    4.9385  3.8375    6.6820  11.779    7.3314  68.590  27.168  94.558  29.194  -25.96757      39.87940 
1 1 1 17  -10 25 o 116.138 21.889  17.548    5.9124  11.923    6.4993  44.540    14.238  94.579  27.083  179.785 34.049  -85.20636      43.50637 
1 1 1 17  -10 26 o 289.694 16.669  104.765   11.609  60.076    17.625  139.013   15.429  206.190 36.754  331.985 19.334  -125.7954      41.52888 
1 1 1 17  -10 27 o 69.024  23.464  5.8319    4.6714  7.2528    5.7032  2.9350    8.1433  76.218  25.926  70.262  29.180  5.956047       39.03331 
1 1 1 17  -9  0  o 484.042 21.743  286.495   25.344  339.598   32.888  208.853   39.767  525.670 25.995  406.207 41.116  119.4634       48.64483 
1 1 1 17  -9  1  f 456.520 20.420  254.426   22.448  310.750   32.401  202.430   31.131  502.657 26.796  403.635 32.214  99.02252       41.90198 
1 1 1 17  -9  2  f 368.221 23.441  166.281   20.730  0.0000    0.0000  166.281   20.730  ?       ?       368.221 23.441  0.000000       23.44126 
1 1 1 17  -9  3  o 190.749 16.176  44.480    7.3790  51.370    15.755  42.544    8.3517  201.351 33.592  186.094 18.849  15.25735       38.51926 
1 1 1 17  -9  4  o 574.097 21.802  402.463   30.163  402.638   46.330  402.334   39.739  569.662 33.839  571.541 28.894  -1.878723      44.49668 
1 1 1 17  -9  5  o 170.997 13.567  35.656    5.5551  24.689    8.5093  43.801    7.3335  139.810 26.172  189.274 16.204  -49.46396      30.78234 
1 1 1 17  -9  6  o 246.331 17.565  74.107    10.377  74.107    10.377  0.0000    0.0000  246.331 17.565  ?       ?       0.000000       17.56477 
1 1 1 17  -9  7  f 308.019 13.814  115.244   10.246  116.571   15.563  114.229   13.612  308.538 21.019  305.898 18.519  2.639923       28.01336 
1 1 1 17  -9  8  f 379.183 17.179  175.099   15.686  192.023   22.390  158.788   21.981  395.631 23.548  359.119 25.519  36.51169       34.72393 
1 1 1 17  -9  9  o 184.294 20.521  41.913    8.9757  0.0000    0.0000  41.913    8.9757  ?       ?       184.294 20.521  0.000000       20.52096 
1 1 1 17  -9  10 o 212.188 13.359  54.810    6.8088  66.445    10.745  47.004    8.8014  232.734 19.297  195.556 18.877  37.17809       26.99456 
1 1 1 17  -9  11 o 353.055 15.053  151.660   12.801  162.598   16.986  137.277   19.477  364.665 19.363  333.711 24.343  30.95389       31.10434 
1 1 1 17  -9  12 o 283.835 21.405  99.071    14.560  99.071    14.560  0.0000    0.0000  283.835 21.405  ?       ?       0.000000       21.40525 
1 1 1 17  -9  13 o 151.114 14.876  28.016    5.3568  25.584    7.7583  30.232    7.4052  142.630 23.337  156.042 20.125  -13.41260      30.81629 
1 1 1 17  -9  14 o 261.874 14.336  83.595    9.0292  85.190    12.404  81.797    13.169  263.254 19.658  257.506 21.375  5.747833       29.04051 
1 1 1 17  -9  15 o 275.796 40.424  98.947    26.117  0.0000    0.0000  98.947    26.117  ?       ?       275.796 40.424  0.000000       40.42422 
1 1 1 17  -9  16 o 174.266 15.106  37.267    6.2928  43.618    10.418  33.619    7.8958  186.600 23.657  164.327 20.336  22.27318       31.19630 
1 1 1 17  -9  17 o 333.382 20.507  137.186   16.425  134.546   22.987  139.939   23.478  326.360 29.493  332.867 29.521  -6.507324      41.72924 
1 1 1 17  -9  18 o 308.586 15.686  116.637   11.648  110.784   13.895  130.470   21.360  299.602 19.313  321.612 27.783  -22.01022      33.83609 
1 1 1 17  -9  19 o 160.482 18.473  32.052    7.0269  32.052    7.0269  0.0000    0.0000  160.482 18.473  ?       ?       0.000000       18.47328 
1 1 1 17  -9  20 o 320.329 17.603  126.500   13.561  124.024   16.903  130.973   22.718  315.170 22.359  319.931 29.753  -4.760895      37.21824 
1 1 1 17  -9  21 o 267.279 16.048  88.002    10.308  69.637    16.016  100.987   13.468  232.215 29.214  284.977 19.696  -52.76180      35.23315 
1 1 1 17  -9  22 o 108.240 24.871  15.329    6.3626  -1.8706   9.0914  31.841    8.9077  65.680  29.059  157.473 24.204  -91.79264      37.81836 
1 1 1 17  -9  23 o 67.252  21.208  5.6265    3.8475  4.6287    4.5818  8.0130    7.0858  64.731  23.155  82.215  28.854  -17.48484      36.99583 
1 1 1 17  -9  24 o 91.666  22.736  11.029    5.0069  5.2269    6.7994  17.902    7.4005  72.823  27.804  115.819 26.972  -42.99596      38.73627 
1 1 1 17  -9  25 o 42.489  19.931  -4.8869   5.1673  -4.8869   5.1673  0.0000    0.0000  42.489  19.931  ?       ?       0.000000       19.93123 
1 1 1 17  -9  26 o 332.655 16.417  137.929   13.144  145.566   17.596  128.288   19.770  337.853 21.687  313.106 26.400  24.74637       34.16543 
1 1 1 17  -9  27 o 147.568 31.646  30.307    10.936  0.0000    0.0000  30.307    10.936  ?       ?       147.568 31.646  0.000000       31.64572 
1 1 1 17  -8  0  f 257.458 13.972  80.576    8.6519  100.364   11.890  58.307    12.613  286.941 17.243  217.088 24.493  69.85275       29.95418 
1 1 1 17  -8  1  o 1005.97 34.376  1252.43   83.364  1226.29   117.867 1278.59   117.923 982.174 49.871  1004.02 48.796  -21.84320      69.77188 
1 1 1 17  -8  2  o 232.093 17.500  65.786    9.7337  0.0000    0.0000  65.786    9.7337  ?       ?       232.093 17.500  0.000000       17.50035 
1 1 1 17  -8  3  o 398.580 17.499  193.295   16.797  194.229   23.719  192.355   23.792  397.969 24.810  395.986 25.015  1.983582       35.23170 
1 1 1 17  -8  4  o 65.653  23.048  4.6408    4.5213  12.000    6.5881  -1.9111   6.2163  97.542  27.039  54.457  24.064  43.08512       36.19608 
1 1 1 17  -8  5  o 409.834 21.767  205.223   21.460  205.223   21.460  0.0000    0.0000  409.834 21.767  ?       ?       0.000000       21.76689 
1 1 1 17  -8  6  o 86.584  21.799  9.4908    4.5530  6.3431    6.0847  13.496    6.8633  76.348  26.742  103.118 27.187  -26.77015      38.13485 
1 1 1 17  -8  7  o 307.081 14.843  114.617   10.971  116.021   15.436  113.184   15.596  307.933 20.887  304.030 21.385  3.903748       29.89291 
1 1 1 17  -8  8  f 513.930 38.797  330.925   47.782  0.0000    0.0000  330.925   47.782  ?       ?       513.930 38.797  0.000000       38.79702 
1 1 1 17  -8  9  o 112.222 19.660  15.774    5.1324  12.374    7.7091  18.480    6.8783  99.609  29.771  120.809 24.424  -21.19983      38.50789 
1 1 1 17  -8  10 o 365.481 16.568  162.643   14.581  169.713   17.724  147.837   25.648  372.686 19.769  344.618 31.163  28.06876       36.90492 
1 1 1 17  -8  11 o 513.382 26.375  324.693   32.580  331.849   37.450  302.421   66.069  517.456 30.108  477.150 58.582  40.30594       65.86559 
1 1 1 17  -8  12 o 152.112 23.590  28.998    8.3827  28.998    8.3827  0.0000    0.0000  152.112 23.590  ?       ?       0.000000       23.58996 
1 1 1 17  -8  13 o 81.308  23.216  8.3085    4.7826  9.0479    6.0154  7.0380    7.8853  85.674  26.443  82.912  30.278  2.762108       40.19915 
1 1 1 17  -8  14 o 517.373 23.617  329.608   29.422  345.290   37.614  304.890   47.224  526.577 29.708  488.390 40.412  38.18683       50.15683 
1 1 1 17  -8  15 o 46.624  21.918  -6.5736   6.3078  0.0000    0.0000  -6.5736   6.3078  ?       ?       46.624  21.918  0.000000       21.91814 
1 1 1 17  -8  16 o 185.411 13.205  41.990    5.8720  38.938    7.7325  46.149    9.0253  177.527 18.304  193.114 19.631  -15.58685      26.84004 
1 1 1 17  -8  17 o 145.576 17.344  26.271    5.9759  33.019    8.8387  20.589    8.1104  161.938 23.276  126.242 27.399  35.69601       35.95119 
1 1 1 17  -8  18 o 99.097  27.701  12.666    6.8834  12.666    6.8834  0.0000    0.0000  99.097  27.701  ?       ?       0.000000       27.70088 
1 1 1 17  -8  19 o 200.917 15.281  49.612    7.3564  36.412    10.958  60.441    9.9254  168.220 27.963  220.931 18.787  -52.71040      33.68811 
1 1 1 17  -8  20 o 189.178 17.374  44.319    7.8465  41.893    10.390  47.541    11.971  181.716 24.290  192.964 26.387  -11.24811      35.86461 
1 1 1 17  -8  21 o 88.592  30.070  9.5341    7.6715  0.0000    0.0000  9.5341    7.6715  ?       ?       88.592  30.070  0.000000       30.06985 
1 1 1 17  -8  22 o 173.227 17.241  37.355    7.1148  34.041    9.5298  41.528    10.694  162.574 25.087  179.768 25.344  -17.19366      35.65999 
1 1 1 17  -8  23 o 328.333 17.010  133.597   13.437  95.872    21.364  158.291   17.285  267.870 33.785  355.597 20.217  -87.72702      39.37207 
1 1 1 17  -8  24 o 201.424 39.410  57.310    18.478  57.310    18.478  0.0000    0.0000  201.424 39.410  ?       ?       0.000000       39.40987 
1 1 1 17  -8  25 o 71.598  27.154  5.2123    6.4585  6.1752    9.6632  4.4349    8.6827  82.233  32.640  75.782  30.643  6.451248       44.77000 
1 1 1 17  -8  26 o 77.428  26.614  7.4089    6.0132  6.7019    6.7181  10.257    13.485  76.439  27.942  97.357  38.585  -20.91782      47.63961 
1 1 1 17  -8  27 o 232.914 30.683  73.830    16.834  0.0000    0.0000  73.830    16.834  ?       ?       232.914 30.683  0.000000       30.68284 
1 1 1 17  -7  0  f 385.273 15.659  180.321   14.535  180.203   19.152  180.482   22.321  384.236 20.722  383.765 24.215  0.4714661      31.87148 
1 1 1 17  -7  1  o 197.319 19.354  47.774    9.1013  0.0000    0.0000  47.774    9.1013  ?       ?       197.319 19.354  0.000000       19.35395 
1 1 1 17  -7  2  o 343.693 15.492  143.512   12.822  122.883   17.774  165.894   18.514  316.615 23.419  368.650 20.888  -52.03497      31.38042 
1 1 1 17  -7  3  o 360.836 17.767  158.461   15.430  142.373   24.631  168.852   19.795  339.266 30.394  371.684 22.161  -32.41849      37.61502 
1 1 1 17  -7  4  o 482.942 36.497  289.978   42.239  289.978   42.239  0.0000    0.0000  482.942 36.497  ?       ?       0.000000       36.49726 
1 1 1 17  -7  5  o 234.125 14.015  66.646    7.8853  68.899    11.316  64.519    10.994  237.210 19.944  229.475 20.045  7.735077       28.27691 
1 1 1 17  -7  6  o 211.282 15.671  54.432    7.9364  72.607    12.727  42.867    10.152  243.181 21.912  186.120 23.088  57.06161       31.83133 
1 1 1 17  -7  7  f 221.313 18.505  59.930    9.7968  0.0000    0.0000  59.930    9.7968  ?       ?       221.313 18.505  0.000000       18.50498 
1 1 1 17  -7  8  o 395.888 17.370  190.726   16.561  193.751   29.875  189.384   19.898  395.409 31.557  393.757 21.007  1.651550       37.90989 
1 1 1 17  -7  9  o 414.451 18.183  209.231   18.150  211.757   25.777  206.747   25.559  415.058 25.853  410.073 25.950  4.985352       36.63012 
1 1 1 17  -7  10 o 371.024 16.638  167.568   14.865  160.174   26.590  170.929   17.928  359.046 30.978  374.062 19.924  -15.01657      36.83263 
1 1 1 17  -7  11 o 90.330  30.445  9.4735    7.8638  9.4735    7.8638  0.0000    0.0000  90.330  30.445  ?       ?       0.000000       30.44537 
1 1 1 17  -7  12 o 732.373 32.449  667.084   57.231  641.617   91.452  683.479   73.375  699.811 54.560  734.502 41.548  -34.69086      68.57863 
1 1 1 17  -7  13 o 532.474 41.109  361.014   52.437  331.142   74.568  390.237   73.754  492.125 64.298  540.914 57.350  -48.78836      86.15871 
1 1 1 17  -7  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -7  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -7  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -7  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -7  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -7  19 o 277.401 26.422  97.139    17.481  87.086    24.037  108.427   25.471  255.364 40.325  287.084 37.656  -31.71985      55.17337 
1 1 1 17  -7  20 o 558.617 28.831  396.164   38.751  0.0000    0.0000  396.164   38.751  ?       ?       558.617 28.831  0.000000       28.83093 
1 1 1 17  -7  21 o 409.539 23.323  210.372   22.965  194.224   32.142  227.211   32.823  384.580 35.001  418.181 32.773  -33.60175      47.94953 
1 1 1 17  -7  22 o 137.948 16.516  23.749    5.3913  17.125    6.5688  37.419    9.4371  114.588 24.488  171.210 23.447  -56.62170      33.90263 
1 1 1 17  -7  23 o 279.995 26.789  101.095   17.888  101.095   17.888  0.0000    0.0000  279.995 26.789  ?       ?       0.000000       26.78934 
1 1 1 17  -7  24 o 107.454 18.595  14.765    4.6493  12.045    6.9153  17.009    6.2808  95.248  28.130  113.854 23.625  -18.60580      36.73453 
1 1 1 17  -7  25 o 61.652  21.886  4.2936    4.0858  3.7213    4.7276  5.9827    8.1220  61.508  23.254  77.989  30.228  -16.48102      38.13739 
1 1 1 17  -7  26 o 168.008 31.600  38.860    12.347  0.0000    0.0000  38.860    12.347  ?       ?       168.008 31.600  0.000000       31.59991 
1 1 1 17  -7  27 o 130.489 20.303  22.032    6.1881  16.140    7.5390  34.199    10.833  108.306 28.465  158.151 29.457  -49.84522      40.96298 
1 1 1 17  -6  0  o 85.535  25.372  9.0589    5.6156  0.0000    0.0000  9.0589    5.6156  ?       ?       85.535  25.372  0.000000       25.37176 
1 1 1 17  -6  1  o 175.484 14.240  37.549    5.9811  48.050    8.9666  29.132    8.0281  197.989 18.991  153.100 22.381  44.88869       29.35287 
1 1 1 17  -6  2  o 179.862 14.427  39.442    6.2122  34.081    9.8663  42.964    7.9962  165.213 25.560  187.294 17.902  -22.08075      31.20578 
1 1 1 17  -6  3  o 98.921  27.578  12.317    6.8323  12.317    6.8323  0.0000    0.0000  98.921  27.578  ?       ?       0.000000       27.57824 
1 1 1 17  -6  4  o 185.442 17.140  42.077    7.5867  41.047    8.6679  45.449    15.687  182.694 19.977  189.008 35.685  -6.314301      40.89642 
1 1 1 17  -6  5  o 438.958 18.539  234.433   19.603  231.724   34.871  235.684   23.702  432.544 33.658  439.336 22.421  -6.791077      40.44180 
1 1 1 17  -6  6  o 361.255 19.993  159.164   17.369  152.516   36.274  161.142   19.784  346.756 44.344  362.968 22.691  -16.21201      49.81185 
1 1 1 17  -6  7  o 509.494 25.660  318.031   31.462  0.0000    0.0000  318.031   31.462  ?       ?       509.494 25.660  0.000000       25.66032 
1 1 1 17  -6  8  o 808.783 35.480  810.779   69.110  809.640   110.287 811.514   88.680  791.134 58.149  802.098 45.988  -10.96405      74.13595 
1 1 1 17  -6  9  o 205.431 18.876  51.747    9.2570  52.947    17.566  51.286    10.892  203.587 37.106  203.840 22.508  -0.2527466     43.39878 
1 1 1 17  -6  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -6  11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -6  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -6  13 o 90.842  25.282  10.446    5.7472  0.0000    0.0000  10.446    5.7472  ?       ?       90.842  25.282  0.000000       25.28171 
1 1 1 17  -6  14 o 92.971  23.448  11.023    5.2614  14.403    7.4875  7.7262    7.3947  106.066 28.594  83.698  29.468  22.36754       41.06086 
1 1 1 17  -6  15 o 80.512  21.172  8.2337    4.1694  12.143    5.3489  2.1811    6.6558  97.487  23.086  65.540  26.708  31.94645       35.30281 
1 1 1 17  -6  16 o 308.376 21.022  117.276   15.557  117.276   15.557  0.0000    0.0000  308.376 21.022  ?       ?       0.000000       21.02186 
1 1 1 17  -6  17 o 115.340 17.606  16.633    4.7475  13.029    6.0903  22.215    7.5796  100.577 25.150  131.916 24.707  -31.33892      35.25565 
1 1 1 17  -6  18 o 313.589 16.725  120.671   12.616  127.054   15.959  110.037   20.600  320.414 20.742  294.444 29.371  25.96982       35.95687 
1 1 1 17  -6  19 o 142.141 21.065  25.473    7.0101  0.0000    0.0000  25.473    7.0101  ?       ?       142.141 21.065  0.000000       21.06458 
1 1 1 17  -6  20 o 252.305 15.918  78.308    9.6467  90.376    15.294  70.334    12.431  268.114 23.877  237.041 21.973  31.07295       32.44898 
1 1 1 17  -6  21 f 227.934 17.520  64.364    9.5673  65.158    13.216  63.490    13.868  226.613 24.548  222.890 26.276  3.723236       35.95879 
1 1 1 17  -6  22 o 124.398 20.567  19.735    5.9611  19.735    5.9611  0.0000    0.0000  124.398 20.567  ?       ?       0.000000       20.56680 
1 1 1 17  -6  23 o 222.674 17.261  61.725    9.2072  56.875    12.613  67.256    13.471  210.055 25.385  228.961 24.765  -18.90572      35.46407 
1 1 1 17  -6  24 o 162.888 16.097  33.125    6.2474  42.260    9.4860  26.127    8.3022  181.727 22.074  141.028 25.314  40.69859       33.58651 
1 1 1 17  -6  25 o 152.561 28.702  31.293    10.184  0.0000    0.0000  31.293    10.184  ?       ?       152.561 28.702  0.000000       28.70223 
1 1 1 17  -6  26 o 78.097  25.712  7.7889    5.6149  -1.0673   7.4270  19.604    8.5784  59.607  26.323  119.081 29.889  -59.47426      39.82751 
1 1 1 17  -6  27 o 195.005 18.579  48.276    8.6411  34.790    11.047  69.536    13.870  159.197 29.838  229.748 25.432  -70.55144      39.20597 
1 1 1 17  -5  0  o 224.820 13.631  61.431    7.3639  67.904    10.868  55.937    10.013  235.649 19.271  213.673 19.630  21.97658       27.50780 
1 1 1 17  -5  1  o 442.558 18.610  238.232   19.839  248.224   28.184  228.419   27.931  450.144 26.045  431.528 26.945  18.61600       37.47496 
1 1 1 17  -5  2  o 113.807 21.710  16.275    5.7473  18.289    7.1474  12.591    9.6677  120.217 25.422  103.021 33.728  17.19602       42.23593 
1 1 1 17  -5  3  o 454.828 34.335  256.060   37.423  256.060   37.423  0.0000    0.0000  454.828 34.335  ?       ?       0.000000       34.33481 
1 1 1 17  -5  4  o 190.981 12.759  44.346    5.8491  42.420    8.2344  46.308    8.3100  186.002 18.586  194.523 17.895  -8.520340      25.80074 
1 1 1 17  -5  5  o 444.857 18.589  240.734   19.921  236.916   35.669  242.465   24.015  437.386 34.047  445.689 22.390  -8.303619      40.74964 
1 1 1 17  -5  6  o 317.875 25.815  124.204   19.641  0.0000    0.0000  124.204   19.641  ?       ?       317.875 25.815  0.000000       25.81544 
1 1 1 17  -5  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -5  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -5  9  o 221.538 24.368  60.662    12.818  60.662    12.818  0.0000    0.0000  221.538 24.368  ?       ?       0.000000       24.36797 
1 1 1 17  -5  10 o 168.583 14.066  34.693    5.6729  35.131    9.7273  34.467    6.9835  167.738 24.764  167.514 17.527  0.2239838      30.33908 
1 1 1 17  -5  11 o 606.030 27.354  452.190   39.918  438.851   51.092  473.093   63.958  592.861 35.863  610.833 43.658  -17.97235      56.49947 
1 1 1 17  -5  12 o 593.895 44.521  450.112   63.369  0.0000    0.0000  450.112   63.369  ?       ?       593.895 44.521  0.000000       44.52077 
1 1 1 17  -5  13 f 502.880 26.556  312.312   32.127  323.122   45.410  301.479   45.459  505.990 37.438  487.813 38.922  18.17737       54.00531 
1 1 1 17  -5  14 o 449.475 20.976  247.788   22.699  257.311   28.949  232.588   36.573  455.964 26.411  429.106 35.625  26.85739       44.34702 
1 1 1 17  -5  15 o 443.529 27.083  244.398   28.861  244.398   28.861  0.0000    0.0000  443.529 27.083  ?       ?       0.000000       27.08263 
1 1 1 17  -5  16 o 326.729 16.361  130.531   12.865  135.922   14.162  105.083   30.771  333.071 17.675  280.210 47.159  52.86090       50.36247 
1 1 1 17  -5  17 o 484.388 26.051  292.532   30.352  297.886   42.874  287.153   42.975  481.005 37.210  471.533 38.074  9.471405       53.23737 
1 1 1 17  -5  18 o 49.201  21.274  -0.4310   4.6326  0.0000    0.0000  -0.4310   4.6326  ?       ?       49.201  21.274  0.000000       21.27363 
1 1 1 17  -5  19 o 130.834 15.294  21.202    4.7397  19.839    7.6424  22.054    6.0420  123.666 26.401  132.469 19.473  -8.803253      32.80590 
1 1 1 17  -5  20 o 400.614 22.719  200.445   21.883  187.512   30.817  213.599   31.080  379.711 33.975  407.133 31.874  -27.42279      46.58589 
1 1 1 17  -5  21 o 85.819  20.745  9.5072    4.2502  9.2247    4.9405  10.312    8.3364  84.508  23.411  91.843  31.343  -7.334213      39.12070 
1 1 1 17  -5  22 o 135.339 20.554  23.297    6.5051  27.455    7.7524  13.401    11.958  146.408 22.664  104.469 37.403  41.93924       43.73434 
1 1 1 17  -5  23 o 77.125  20.645  7.7088    3.9200  8.8627    5.1942  6.1820    5.9749  82.667  24.370  73.791  26.436  8.876030       35.95553 
1 1 1 17  -5  24 o 132.930 27.935  23.688    8.6798  0.0000    0.0000  23.688    8.6798  ?       ?       132.930 27.935  0.000000       27.93524 
1 1 1 17  -5  25 o 168.704 17.429  35.824    6.9966  38.328    9.4025  32.717    10.473  171.946 23.245  155.813 28.906  16.13327       37.09268 
1 1 1 17  -5  26 o 89.577  21.226  10.594    4.5197  6.2938    5.6542  18.206    7.5221  72.668  25.751  115.571 27.382  -42.90276      37.58859 
1 1 1 17  -5  27 o 146.030 18.015  27.159    6.2167  27.159    6.2167  0.0000    0.0000  146.030 18.015  ?       ?       0.000000       18.01501 
1 1 1 17  -4  0  o 478.939 23.202  280.026   26.748  246.869   34.149  332.661   43.026  447.375 31.825  518.714 34.555  -71.33923      46.97718 
1 1 1 17  -4  1  f 434.679 18.448  229.773   19.316  233.362   27.400  226.226   27.235  436.466 26.122  429.655 26.383  6.811035       37.12703 
1 1 1 17  -4  2  o 779.678 56.809  776.318   106.199 776.318   106.199 0.0000    0.0000  779.678 56.809  ?       ?       0.000000       56.80870 
1 1 1 17  -4  3  f 426.557 19.579  221.490   20.109  202.517   32.321  233.473   25.686  404.572 33.388  436.962 24.446  -32.39069      41.38103 
1 1 1 17  -4  4  o 384.464 24.676  180.967   22.783  172.839   27.703  197.952   40.046  374.185 30.943  396.945 42.445  -22.76022      52.52674 
1 1 1 17  -4  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -4  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -4  7  o 126.548 15.916  19.722    4.7554  17.287    6.9367  21.882    6.5318  116.784 25.333  132.497 21.129  -15.71329      32.98784 
1 1 1 17  -4  8  o 581.978 28.770  416.300   40.298  416.300   40.298  0.0000    0.0000  581.978 28.770  ?       ?       0.000000       28.77001 
1 1 1 17  -4  9  o 530.012 24.031  343.772   30.670  334.762   39.146  358.092   49.353  520.551 31.294  535.385 38.439  -14.83362      49.56638 
1 1 1 17  -4  10 o 269.190 13.692  88.057    8.8690  84.283    12.387  92.027    12.704  262.399 19.697  274.325 19.306  -11.92596      27.58065 
1 1 1 17  -4  11 o 343.533 21.818  144.648   18.002  0.0000    0.0000  144.648   18.002  ?       ?       343.533 21.818  0.000000       21.81849 
1 1 1 17  -4  12 o 210.034 12.580  53.664    6.3499  53.227    8.7602  54.147    9.2174  208.413 17.574  210.078 18.358  -1.664871      25.41387 
1 1 1 17  -4  13 o 312.330 14.676  118.752   11.035  115.036   15.442  122.631   15.776  306.039 21.027  316.084 20.789  -10.04477      29.56898 
1 1 1 17  -4  14 o 114.327 17.466  16.286    4.6681  18.944    6.4466  13.356    6.7686  122.410 22.648  102.176 27.027  20.23360       35.26189 
1 1 1 17  -4  15 o 177.349 24.364  39.442    10.156  39.442    10.156  0.0000    0.0000  177.349 24.364  ?       ?       0.000000       24.36426 
1 1 1 17  -4  16 o 102.626 18.225  13.253    4.3501  9.1968    6.7051  16.201    5.7164  86.898  28.063  112.972 21.748  -26.07330      35.50377 
1 1 1 17  -4  17 o 360.519 18.387  159.701   15.951  172.672   26.004  151.876   20.197  370.004 29.351  349.358 24.093  20.64594       37.97313 
1 1 1 17  -4  18 o 473.276 37.763  291.576   42.790  0.0000    0.0000  291.576   42.790  ?       ?       473.276 37.763  0.000000       37.76264 
1 1 1 17  -4  19 o 462.386 21.547  265.393   23.987  272.480   30.563  254.025   38.708  464.652 27.366  441.061 36.683  23.59113       45.76672 
1 1 1 17  -4  20 o 265.093 17.728  86.874    11.281  82.802    15.905  90.995    16.002  255.279 26.178  268.295 24.992  -13.01588      36.19209 
1 1 1 17  -4  21 o 160.882 24.430  33.201    9.1910  33.201    9.1910  0.0000    0.0000  160.882 24.430  ?       ?       0.000000       24.43022 
1 1 1 17  -4  22 o 185.168 16.081  42.547    7.1175  46.961    9.9239  37.871    10.214  192.533 21.729  171.132 25.499  21.40105       33.50160 
1 1 1 17  -4  23 o 194.776 25.793  49.253    11.831  0.0000    0.0000  49.253    11.831  ?       ?       194.776 25.793  0.000000       25.79287 
1 1 1 17  -4  24 f 154.457 17.476  30.033    6.4025  28.354    8.6670  32.050    9.4989  146.814 25.370  155.907 26.162  -9.093033      36.44304 
1 1 1 17  -4  25 o 210.158 17.429  55.463    8.7637  48.376    11.856  63.998    13.012  191.527 26.338  221.702 24.730  -30.17453      36.12869 
1 1 1 17  -4  26 o 245.682 20.255  77.027    11.907  79.810    14.338  70.842    21.374  247.214 24.339  217.396 42.248  29.81790       48.75704 
1 1 1 17  -3  0  o 149.814 13.235  27.381    4.7378  33.121    5.9339  17.286    7.8691  164.654 15.095  116.610 28.252  48.04429       32.03225 
1 1 1 17  -3  1  o 219.213 15.526  58.524    8.1636  58.524    8.1636  0.0000    0.0000  219.213 15.526  ?       ?       0.000000       15.52586 
1 1 1 17  -3  2  o 164.994 12.096  33.115    4.7846  34.524    6.4028  31.334    7.2001  168.018 15.977  159.527 19.072  8.490952       24.87981 
1 1 1 17  -3  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -3  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -3  5  o 644.853 25.961  508.510   40.334  515.522   57.035  501.496   57.047  645.150 36.771  636.046 37.314  9.104004       52.38734 
1 1 1 17  -3  6  o 1059.88 42.064  1400.08   107.419 1405.27   130.838 1389.37   188.150 1053.54 51.597  1019.05 77.048  34.48865       92.72855 
1 1 1 17  -3  7  o 901.630 51.390  1031.39   111.400 1031.39   111.400 0.0000    0.0000  901.630 51.390  ?       ?       0.000000       51.38988 
1 1 1 17  -3  8  o 139.773 16.946  24.054    5.6017  25.576    6.2630  17.967    12.525  143.940 18.446  120.964 38.281  22.97664       42.49348 
1 1 1 17  -3  9  o 189.435 12.883  43.664    5.8568  41.335    8.5243  45.748    8.0606  183.314 19.563  193.299 17.461  -9.984970      26.22201 
1 1 1 17  -3  10 o 385.269 20.719  181.393   19.201  171.119   39.878  184.493   21.908  365.450 46.231  387.883 23.505  -22.43301      51.86333 
1 1 1 17  -3  11 o 93.917  21.887  11.197    4.8705  25.382    9.3776  5.9578    5.6995  141.202 28.493  73.885  25.882  67.31687       38.49265 
1 1 1 17  -3  12 o 133.807 15.115  22.017    4.7975  21.357    7.6518  22.444    6.1581  129.761 25.335  134.305 19.567  -4.543640      32.01119 
1 1 1 17  -3  13 o 335.116 19.606  137.569   15.793  134.876   22.302  140.277   22.366  329.215 28.336  335.963 27.825  -6.748505      39.71333 
1 1 1 17  -3  14 o 552.961 42.371  392.720   56.133  392.720   56.133  0.0000    0.0000  552.961 42.371  ?       ?       0.000000       42.37056 
1 1 1 17  -3  15 o 443.822 21.360  242.282   22.820  227.738   28.972  266.055   37.041  427.298 28.243  458.954 33.664  -31.65585      43.94189 
1 1 1 17  -3  16 o 53.134  19.663  2.7191    3.3437  3.9461    4.5310  1.2520    4.9547  62.655  22.940  55.546  22.885  7.108757       32.40352 
1 1 1 17  -3  17 o 354.605 29.752  159.070   25.236  0.0000    0.0000  159.070   25.236  ?       ?       354.605 29.752  0.000000       29.75177 
1 1 1 17  -3  18 o 220.273 13.848  59.390    7.3269  62.970    12.159  57.348    9.1809  224.286 22.771  215.466 17.808  8.819275       28.90736 
1 1 1 17  -3  19 o 331.418 19.859  136.096   15.817  142.921   22.449  129.367   22.290  335.494 27.970  318.310 29.335  17.18353       40.53198 
1 1 1 17  -3  20 o 246.784 18.560  75.568    10.977  75.568    10.977  0.0000    0.0000  246.784 18.560  ?       ?       0.000000       18.56001 
1 1 1 17  -3  21 o 97.810  19.319  12.251    4.4000  16.548    6.2305  7.9761    6.2146  112.856 23.627  80.833  27.064  32.02304       35.92571 
1 1 1 17  -3  22 o 202.157 16.499  50.769    7.9827  43.597    10.995  58.762    11.608  183.651 25.485  214.993 22.706  -31.34222      34.13316 
1 1 1 17  -3  23 o 311.306 29.232  127.355   21.713  0.0000    0.0000  127.355   21.713  ?       ?       311.306 29.232  0.000000       29.23178 
1 1 1 17  -3  24 o 94.071  20.720  11.560    4.5784  10.786    6.1423  12.528    6.8681  90.154  26.481  96.615  27.895  -6.460930      38.46271 
1 1 1 17  -3  25 o 124.842 18.401  19.920    5.3800  18.888    7.1667  21.252    8.1435  118.607 25.767  125.122 27.692  -6.515434      37.82536 
1 1 1 17  -3  26 o 215.265 17.877  58.568    9.2068  58.568    9.2068  0.0000    0.0000  215.265 17.877  ?       ?       0.000000       17.87669 
1 1 1 17  -2  0  o 790.009 45.051  780.485   85.569  780.485   85.569  0.0000    0.0000  790.009 45.051  ?       ?       0.000000       45.05139 
1 1 1 17  -2  1  o 1156.50 57.064  1703.03   158.835 1586.49   224.601 1819.63   224.652 1080.10 86.865  1166.53 80.258  -86.43323      118.2661 
1 1 1 17  -2  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -2  3  o 641.635 31.201  506.023   48.187  0.0000    0.0000  506.023   48.187  ?       ?       641.635 31.201  0.000000       31.20091 
1 1 1 17  -2  4  o 536.019 23.787  350.764   30.706  332.567   49.150  362.412   39.324  516.738 39.702  543.046 30.112  -26.30768      49.82981 
1 1 1 17  -2  5  o 447.007 16.968  242.729   18.279  251.165   28.222  236.634   23.990  452.841 25.923  440.265 22.646  12.57584       34.42168 
1 1 1 17  -2  6  o 532.065 26.440  346.762   33.857  338.652   48.840  354.265   46.976  521.338 39.088  534.279 36.641  -12.94055      53.57659 
1 1 1 17  -2  7  o 248.660 23.570  76.055    13.981  76.055    13.981  0.0000    0.0000  248.660 23.570  ?       ?       0.000000       23.57028 
1 1 1 17  -2  8  o 112.193 15.520  15.551    4.0913  16.395    5.0709  13.978    6.9248  114.652 18.984  104.911 27.137  9.740784       33.11835 
1 1 1 17  -2  9  o 228.863 12.855  63.643    7.0740  67.640    8.6045  55.307    12.426  235.664 15.205  211.300 24.832  24.36389       29.11705 
1 1 1 17  -2  10 o 68.664  25.686  4.3714    5.7354  0.0000    0.0000  4.3714    5.7354  ?       ?       68.664  25.686  0.000000       25.68633 
1 1 1 17  -2  11 o 198.183 14.079  47.883    6.6926  46.672    8.4764  49.888    10.906  194.996 18.216  200.729 22.914  -5.732117      29.27279 
1 1 1 17  -2  12 o 41.380  18.042  -0.6524   3.3902  -1.3517   4.7839  0.0531    4.8050  48.027  21.171  51.660  21.987  -3.632786      30.52252 
1 1 1 17  -2  13 o 183.618 23.388  42.013    10.133  42.013    10.133  0.0000    0.0000  183.618 23.388  ?       ?       0.000000       23.38827 
1 1 1 17  -2  14 o 297.612 15.738  108.111   11.268  103.770   18.595  110.631   14.165  288.475 27.014  300.153 19.656  -11.67770      33.40793 
1 1 1 17  -2  15 o 179.481 15.985  39.564    6.8542  37.556    9.6378  41.619    9.7497  173.050 23.690  182.611 22.597  -9.560883      32.73868 
1 1 1 17  -2  16 o 289.907 26.142  105.210   18.101  0.0000    0.0000  105.210   18.101  ?       ?       289.907 26.142  0.000000       26.14240 
1 1 1 17  -2  17 o 536.812 28.235  362.364   36.464  383.642   51.539  341.039   51.595  542.051 39.658  508.182 42.442  33.86920       58.08673 
1 1 1 17  -2  18 o 252.331 17.245  78.458    10.442  83.022    14.888  74.039    14.651  257.095 24.274  242.208 25.433  14.88683       35.15786 
1 1 1 17  -2  19 o 70.762  25.683  5.3302    5.6613  5.3302    5.6613  0.0000    0.0000  70.762  25.683  ?       ?       0.000000       25.68302 
1 1 1 17  -2  20 o 244.633 14.503  73.526    8.5274  74.138    10.850  72.537    13.792  244.316 18.533  239.311 24.203  5.005219       30.48402 
1 1 1 17  -2  21 o 130.376 17.619  21.360    5.4039  16.015    7.6086  26.800    7.6764  109.769 28.472  144.607 22.738  -34.83781      36.43710 
1 1 1 17  -2  22 o 422.462 26.536  229.537   26.928  0.0000    0.0000  229.537   26.928  ?       ?       422.462 26.536  0.000000       26.53641 
1 1 1 17  -2  23 o 117.442 15.246  17.298    4.2209  17.838    5.0383  16.028    7.7302  118.385 18.211  108.801 28.931  9.583763       34.18580 
1 1 1 17  -2  24 o 164.477 16.620  33.948    6.5090  32.748    9.0130  35.257    9.4100  158.174 24.385  164.176 24.489  -6.001404      34.55901 
1 1 1 17  -2  25 o 277.656 27.066  102.145   17.913  102.145   17.913  0.0000    0.0000  277.656 27.066  ?       ?       0.000000       27.06626 
1 1 1 17  -2  26 o 279.571 18.618  98.991    12.495  96.447    17.263  101.790   18.108  269.246 26.918  276.073 27.535  -6.827301      38.50703 
1 1 1 17  -1  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -1  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  -1  2  f 675.682 48.830  575.112   79.117  0.0000    0.0000  575.112   79.117  ?       ?       675.682 48.830  0.000000       48.82986 
1 1 1 17  -1  3  o 669.099 23.878  546.177   38.510  576.823   50.745  504.560   59.135  685.284 30.751  637.648 38.594  47.63574       49.34693 
1 1 1 17  -1  4  o 125.964 13.614  19.435    4.0743  15.375    5.6323  23.892    5.9010  110.515 21.884  139.173 17.983  -28.65773      28.32481 
1 1 1 17  -1  5  o 599.956 22.140  438.761   32.014  428.247   42.113  453.156   49.275  590.447 29.638  605.851 33.823  -15.40405      44.97068 
1 1 1 17  -1  6  o 534.116 39.556  355.788   50.645  355.788   50.645  0.0000    0.0000  534.116 39.556  ?       ?       0.000000       39.55609 
1 1 1 17  -1  7  o 358.950 15.327  156.499   13.252  146.423   23.692  161.086   15.986  344.474 28.750  363.715 18.264  -19.24130      34.06088 
1 1 1 17  -1  8  o 276.196 13.250  92.616    8.8091  88.091    12.462  97.136    12.454  268.459 19.358  282.136 18.384  -13.67709      26.69634 
1 1 1 17  -1  9  o 402.914 46.869  207.538   44.741  0.0000    0.0000  207.538   44.741  ?       ?       402.914 46.869  0.000000       46.86940 
1 1 1 17  -1  10 o 206.435 12.428  51.814    6.1651  51.243    7.3847  53.125    11.200  204.951 15.029  207.330 22.748  -2.379303      27.26471 
1 1 1 17  -1  11 o 541.362 21.643  358.639   28.230  369.308   34.131  335.534   50.229  547.782 25.881  514.806 40.746  32.97595       48.27100 
1 1 1 17  -1  12 o 179.540 22.527  40.069    9.5502  40.069    9.5502  0.0000    0.0000  179.540 22.527  ?       ?       0.000000       22.52740 
1 1 1 17  -1  13 o 524.896 21.365  337.973   27.017  323.259   48.111  344.751   32.652  503.471 39.907  528.281 25.678  -24.80939      47.45491 
1 1 1 17  -1  14 o 719.808 32.122  649.497   55.680  627.944   89.019  663.348   71.363  684.795 54.289  718.873 41.292  -34.07849      68.20797 
1 1 1 17  -1  15 o 587.519 45.017  452.376   63.366  0.0000    0.0000  452.376   63.366  ?       ?       587.519 45.017  0.000000       45.01721 
1 1 1 17  -1  16 o 68.041  19.542  5.8187    3.3791  4.2872    4.4961  7.8066    5.1225  63.767  22.922  79.245  24.391  -15.47802      33.47172 
1 1 1 17  -1  17 o 257.635 17.291  81.710    10.693  77.587    15.159  85.793    15.084  248.141 25.675  261.663 24.150  -13.52237      35.24824 
1 1 1 17  -1  18 o 385.219 32.027  190.713   29.516  190.713   29.516  0.0000    0.0000  385.219 32.027  ?       ?       0.000000       32.02709 
1 1 1 17  -1  19 o 84.605  18.720  9.1656    3.7223  15.463    5.3193  3.1226    5.2107  109.994 20.793  61.942  24.154  48.05248       31.87106 
1 1 1 17  -1  20 o 247.501 17.030  75.824    10.114  73.225    14.157  78.533    14.454  239.922 24.798  248.748 24.381  -8.825943      34.77579 
1 1 1 17  -1  21 o 47.699  19.952  0.6690    3.8476  0.0000    0.0000  0.6690    3.8476  ?       ?       47.699  19.952  0.000000       19.95233 
1 1 1 17  -1  22 o 157.997 18.073  31.413    6.7700  31.659    11.915  31.295    8.2270  151.813 33.417  156.013 22.491  -4.200485      40.28091 
1 1 1 17  -1  23 o 138.157 16.555  24.003    5.4119  20.125    7.4021  28.457    7.9326  122.972 25.759  148.096 22.927  -25.12382      34.48438 
1 1 1 17  -1  24 o 185.869 23.411  44.861    10.273  44.861    10.273  0.0000    0.0000  185.869 23.411  ?       ?       0.000000       23.41062 
1 1 1 17  -1  25 o 125.400 16.614  19.951    4.9061  17.828    6.8499  22.186    7.0301  114.980 25.359  129.541 23.337  -14.56076      34.46280 
1 1 1 17  0   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  0   1  f 456.043 22.918  253.830   25.152  0.0000    0.0000  253.830   25.152  ?       ?       456.043 22.918  0.000000       22.91808 
1 1 1 17  0   2  o 124.788 14.792  19.127    4.3697  16.651    8.9412  19.903    5.0086  114.690 31.385  127.035 16.738  -12.34496      35.56949 
1 1 1 17  0   3  o 492.676 20.434  295.549   24.252  299.834   34.226  291.229   34.369  494.154 28.814  486.825 29.379  7.329193       41.15066 
1 1 1 17  0   4  o 1203.47 52.854  1835.06   153.190 1793.89   243.390 1862.07   197.136 1141.85 88.993  1193.09 68.731  -51.24573      112.4440 
1 1 1 17  0   5  o 306.187 23.460  114.917   17.210  114.917   17.210  0.0000    0.0000  306.187 23.460  ?       ?       0.000000       23.46034 
1 1 1 17  0   6  o 350.802 15.451  149.488   13.054  140.581   18.214  158.894   18.717  338.985 22.382  360.636 21.596  -21.65103      31.10199 
1 1 1 17  0   7  o 296.534 13.792  106.764   9.8467  104.197   13.907  109.345   13.944  292.031 19.843  299.266 19.404  -7.234955      27.75367 
1 1 1 17  0   8  o 132.838 33.734  22.629    10.837  0.0000    0.0000  22.629    10.837  ?       ?       132.838 33.734  0.000000       33.73392 
1 1 1 17  0   9  o 239.497 15.910  69.934    9.1471  72.334    12.698  67.347    13.187  242.527 21.924  233.574 23.714  8.952133       32.29573 
1 1 1 17  0   10 o 189.672 14.243  43.886    6.4743  43.094    8.5201  44.968    9.9595  187.154 19.125  190.646 22.044  -3.491974      29.18436 
1 1 1 17  0   11 o 380.979 22.560  178.248   20.657  178.248   20.657  0.0000    0.0000  380.979 22.560  ?       ?       0.000000       22.55977 
1 1 1 17  0   12 o 471.711 21.915  273.087   24.889  280.457   40.115  268.474   31.735  471.873 35.473  465.120 28.397  6.752411       45.43906 
1 1 1 17  0   13 o 246.307 14.132  73.962    8.3683  67.451    13.475  78.049    10.677  232.889 24.325  252.364 17.635  -19.47516      30.04466 
1 1 1 17  0   14 o 153.590 21.925  29.539    7.8995  0.0000    0.0000  29.539    7.8995  ?       ?       153.590 21.925  0.000000       21.92537 
1 1 1 17  0   15 o 153.803 13.022  28.962    4.7899  27.236    7.6259  30.086    6.1556  147.150 22.152  156.117 16.586  -8.967148      27.67339 
1 1 1 17  0   16 o 205.479 13.088  51.593    6.4591  50.519    10.949  52.166    7.9992  200.808 23.000  205.959 16.218  -5.151413      28.14314 
1 1 1 17  0   17 o 217.572 15.051  58.113    7.8572  57.384    9.0416  60.362    15.879  215.558 17.525  216.027 31.363  -0.4690399     35.92687 
1 1 1 17  0   18 o 181.364 18.628  40.934    8.0408  47.897    9.6862  25.500    14.421  195.632 20.828  136.918 40.669  58.71431       45.69261 
1 1 1 17  0   19 o 219.299 13.317  58.958    7.0175  51.585    11.508  63.324    8.8544  201.521 24.132  226.452 16.305  -24.93082      29.12428 
1 1 1 17  0   20 o 44.721  19.946  -1.5477   4.3713  0.0000    0.0000  -1.5477   4.3713  ?       ?       44.721  19.946  0.000000       19.94599 
1 1 1 17  0   21 o 50.410  19.316  2.2342    3.2897  1.2720    4.4408  3.4045    4.8972  52.533  21.657  61.292  23.547  -8.758892      31.99205 
1 1 1 17  0   22 o 214.272 16.202  57.160    8.3194  57.329    11.770  56.992    11.761  211.147 23.485  210.488 23.547  0.6594543      33.25706 
1 1 1 17  0   23 o 97.349  23.329  12.561    5.4113  12.561    5.4113  0.0000    0.0000  97.349  23.329  ?       ?       0.000000       23.32919 
1 1 1 17  0   24 o 83.852  18.315  9.1478    3.6035  12.604    5.1181  5.7501    5.0745  97.527  22.233  69.498  24.416  28.02884       33.02161 
1 1 1 17  0   25 o 149.083 15.528  27.944    5.5069  31.064    7.6998  24.678    7.8791  154.768 21.161  135.869 24.939  18.89885       32.70687 
1 1 1 17  1   0  o 795.516 38.975  784.902   74.626  796.598   104.385 772.675   106.728 791.110 54.996  777.413 57.267  13.69629       79.39830 
1 1 1 17  1   1  f 988.274 73.041  1288.81   173.038 0.0000    0.0000  1288.81   173.038 ?       ?       988.274 73.041  0.000000       73.04066 
1 1 1 17  1   2  o 584.386 20.059  415.515   28.259  427.674   39.850  403.217   40.078  590.688 28.024  573.184 29.057  17.50409       40.36909 
1 1 1 17  1   3  o 381.381 16.564  176.732   15.215  184.944   27.024  172.921   18.410  387.572 29.094  376.615 20.324  10.95734       35.48951 
1 1 1 17  1   4  o 419.065 45.635  222.036   45.425  222.036   45.425  0.0000    0.0000  419.065 45.635  ?       ?       0.000000       45.63505 
1 1 1 17  1   5  o 317.263 14.062  122.179   10.744  132.101   15.101  112.008   15.290  329.175 19.083  302.677 21.055  26.49768       28.41642 
1 1 1 17  1   6  o 208.142 11.741  52.599    5.8759  52.255    6.9980  53.423    10.819  207.196 14.073  208.317 21.837  -1.121490      25.97864 
1 1 1 17  1   7  o 283.550 36.822  101.226   24.612  0.0000    0.0000  101.226   24.612  ?       ?       283.550 36.822  0.000000       36.82170 
1 1 1 17  1   8  o 178.898 14.935  39.087    6.3916  37.817    8.8978  40.440    9.1873  174.841 21.534  180.904 21.453  -6.062332      30.39642 
1 1 1 17  1   9  o 369.090 16.917  165.903   15.034  165.116   23.100  166.480   19.802  365.942 26.323  368.530 22.362  -2.587708      34.53879 
1 1 1 17  1   10 o 502.665 30.051  313.273   36.302  327.056   44.520  285.927   62.710  510.563 36.356  464.614 57.106  45.94904       67.69703 
1 1 1 17  1   11 o 337.998 18.421  139.669   14.975  139.154   17.043  141.413   31.364  336.720 21.071  332.624 39.849  4.095917       45.07740 
1 1 1 17  1   12 o 587.572 26.243  426.803   37.132  425.863   47.400  428.297   59.743  582.404 33.857  577.201 43.185  5.202148       54.87525 
1 1 1 17  1   13 o 751.839 57.075  764.580   102.824 0.0000    0.0000  764.580   102.824 ?       ?       751.839 57.075  0.000000       57.07509 
1 1 1 17  1   14 o 618.886 27.611  477.375   41.151  468.846   65.918  482.821   52.676  596.904 46.099  616.091 35.566  -19.18658      58.22459 
1 1 1 17  1   15 o 141.735 12.935  24.633    4.3774  22.213    5.5347  28.675    7.1531  133.614 17.584  151.499 20.049  -17.88495      26.66745 
1 1 1 17  1   16 o 183.760 14.988  41.501    6.5916  40.324    9.3308  42.673    9.3130  179.287 22.019  184.729 21.270  -5.442230      30.61452 
1 1 1 17  1   17 o 284.413 25.867  102.139   17.567  102.139   17.567  0.0000    0.0000  284.413 25.867  ?       ?       0.000000       25.86726 
1 1 1 17  1   18 o 463.351 24.945  270.188   27.802  284.636   39.256  255.649   39.380  466.469 35.116  439.662 37.456  26.80698       51.34286 
1 1 1 17  1   19 o 292.631 19.866  106.769   13.952  0.0000    0.0000  106.769   13.952  ?       ?       292.631 19.866  0.000000       19.86628 
1 1 1 17  1   20 o 23.496  11.534  -4.5219   2.2490  -4.6587   2.8368  -4.2904   3.6901  27.990  13.563  34.727  16.457  -6.736961      21.32628 
1 1 1 17  1   21 o 74.671  18.879  7.2168    3.4048  10.436    4.6194  3.3881    5.0381  89.341  21.647  61.640  23.830  27.70032       32.19410 
1 1 1 17  1   22 o 218.289 18.158  59.865    9.4825  55.886    11.722  67.399    16.131  208.008 23.768  224.128 30.610  -16.11957      38.75419 
1 1 1 17  1   23 o 87.043  20.716  9.9520    4.2901  7.8185    4.7592  19.200    9.9088  77.480  23.445  116.891 33.430  -39.41098      40.83178 
1 1 1 17  1   24 o 286.319 18.134  103.487   12.471  110.677   17.571  96.191    17.702  290.255 25.328  268.365 27.720  21.89069       37.54909 
1 1 1 17  1   25 o 116.813 23.708  18.222    6.4572  0.0000    0.0000  18.222    6.4572  ?       ?       116.813 23.708  0.000000       23.70782 
1 1 1 17  2   0  o 816.130 39.395  827.001   77.393  0.0000    0.0000  827.001   77.393  ?       ?       816.130 39.395  0.000000       39.39539 
1 1 1 17  2   1  o 496.800 22.175  301.021   26.529  277.573   42.160  316.391   34.134  472.580 37.254  507.835 27.949  -35.25522      46.57211 
1 1 1 17  2   2  o 384.323 16.484  179.463   15.259  172.690   18.244  195.232   27.839  376.379 20.151  398.211 29.160  -21.83234      35.44524 
1 1 1 17  2   3  o 744.005 81.213  751.929   143.510 751.929   143.510 0.0000    0.0000  744.005 81.213  ?       ?       0.000000       81.21319 
1 1 1 17  2   4  o 147.875 12.645  26.665    4.4710  27.095    7.2349  26.399    5.6869  147.814 20.852  146.633 16.342  1.181335       26.49297 
1 1 1 17  2   5  o 431.007 17.744  225.963   18.424  228.317   22.155  220.684   33.173  432.532 21.282  422.070 32.813  10.46167       39.11032 
1 1 1 17  2   6  o 296.805 19.517  107.603   13.908  0.0000    0.0000  107.603   13.908  ?       ?       296.805 19.517  0.000000       19.51729 
1 1 1 17  2   7  o 299.646 14.967  109.172   10.793  108.901   17.329  109.344   13.796  297.522 24.338  299.189 19.201  -1.667603      31.00025 
1 1 1 17  2   8  o 238.339 12.183  68.986    6.9869  75.608    9.7332  61.945    10.036  248.981 16.282  224.870 18.654  24.11081       24.75982 
1 1 1 17  2   9  o 128.531 12.130  20.193    3.7195  21.847    6.3760  19.339    4.5794  132.291 20.637  125.260 15.472  7.031799       25.79243 
1 1 1 17  2   10 o 371.569 29.709  171.820   26.429  171.820   26.429  0.0000    0.0000  371.569 29.709  ?       ?       0.000000       29.70930 
1 1 1 17  2   11 o 687.892 34.811  594.227   57.624  586.727   81.351  601.779   81.636  669.242 50.728  678.348 50.204  -9.106140      71.37030 
1 1 1 17  2   12 o 139.954 12.481  23.957    4.1728  23.392    6.8412  24.291    5.2658  136.558 21.458  140.389 15.811  -3.831146      26.65359 
1 1 1 17  2   13 o 273.655 18.245  91.947    11.985  0.0000    0.0000  91.947    11.985  ?       ?       273.655 18.245  0.000000       18.24512 
1 1 1 17  2   14 o 133.274 12.907  21.794    4.1010  23.005    7.5293  21.283    4.8901  134.474 24.076  131.164 15.758  3.309921       28.77419 
1 1 1 17  2   15 o 539.326 24.024  361.820   31.202  399.824   39.855  301.646   50.150  562.878 29.430  475.948 44.148  86.92938       53.05822 
1 1 1 17  2   16 o 212.904 22.777  56.873    11.526  56.873    11.526  0.0000    0.0000  212.904 22.777  ?       ?       0.000000       22.77667 
1 1 1 17  2   17 o 384.937 25.936  186.996   23.962  189.031   29.139  182.746   42.111  382.910 31.808  360.850 49.653  22.06033       58.96745 
1 1 1 17  2   18 o 138.481 15.728  23.829    5.1651  23.578    7.3272  24.076    7.2822  135.562 23.223  137.159 22.791  -1.596695      32.53859 
1 1 1 17  2   19 o 63.667  23.613  4.1141    4.8267  0.0000    0.0000  4.1141    4.8267  ?       ?       63.667  23.613  0.000000       23.61302 
1 1 1 17  2   20 o 203.132 15.962  51.220    7.7650  50.060    10.809  52.457    11.162  197.908 23.054  202.550 23.247  -4.641556      32.74028 
1 1 1 17  2   21 o 318.303 19.102  127.186   14.611  127.349   20.567  127.020   20.761  312.160 27.574  311.471 27.904  0.6884460      39.22982 
1 1 1 17  2   22 o 251.385 24.509  81.927    14.686  81.927    14.686  0.0000    0.0000  251.385 24.509  ?       ?       0.000000       24.50922 
1 1 1 17  2   23 o 188.456 15.555  44.420    7.0143  40.834    9.6896  48.369    10.167  176.923 23.247  193.367 22.180  -16.44441      32.13058 
1 1 1 17  2   24 o 63.704  22.394  4.7806    4.2693  0.0000    0.0000  4.7806    4.2693  ?       ?       63.704  22.394  0.000000       22.39376 
1 1 1 17  3   0  o 152.692 10.540  28.332    3.8615  27.375    4.6428  30.480    6.9553  149.817 12.964  157.339 18.674  -7.521545      22.73294 
1 1 1 17  3   1  o 211.598 11.882  54.352    6.0453  50.122    9.7870  56.962    7.6870  202.030 20.342  216.307 14.809  -14.27690      25.16191 
1 1 1 17  3   2  o 91.835  21.009  10.668    4.5566  10.668    4.5566  0.0000    0.0000  91.835  21.009  ?       ?       0.000000       21.00875 
1 1 1 17  3   3  o 349.292 16.987  148.407   14.282  151.537   22.782  146.380   18.331  350.924 27.100  345.987 22.061  4.937225       34.94414 
1 1 1 17  3   4  o 481.673 19.611  282.591   22.758  286.887   32.119  278.259   32.250  483.211 27.648  475.696 28.208  7.515137       39.49824 
1 1 1 17  3   5  o 725.287 41.822  659.296   72.921  0.0000    0.0000  659.296   72.921  ?       ?       725.287 41.822  0.000000       41.82219 
1 1 1 17  3   6  o 400.629 18.284  195.530   17.638  195.748   40.169  195.478   19.631  392.917 43.050  400.133 20.389  -7.216492      47.63380 
1 1 1 17  3   7  o 346.907 15.292  146.333   12.776  137.847   15.205  166.707   23.561  336.043 18.817  367.681 26.724  -31.63766      32.68478 
1 1 1 17  3   8  o 232.774 11.803  65.802    6.6115  71.859    9.2473  59.468    9.4564  242.711 15.868  220.356 17.930  22.35544       23.94375 
1 1 1 17  3   9  o 226.633 13.539  62.534    7.3739  62.534    7.3739  0.0000    0.0000  226.633 13.539  ?       ?       0.000000       13.53871 
1 1 1 17  3   10 o 457.492 20.942  256.555   23.069  246.435   37.005  262.989   29.504  442.417 34.929  461.065 26.619  -18.64734      43.91616 
1 1 1 17  3   11 o 387.012 16.199  182.711   15.101  189.394   21.199  175.826   21.518  392.160 22.485  377.375 23.738  14.78473       32.69702 
1 1 1 17  3   12 o 544.141 32.906  373.060   43.026  0.0000    0.0000  373.060   43.026  ?       ?       544.141 32.906  0.000000       32.90571 
1 1 1 17  3   13 o 158.316 12.349  30.630    4.6828  30.772    7.3536  30.533    6.0734  157.196 19.816  157.370 16.218  -0.1745148     25.60640 
1 1 1 17  3   14 o 188.639 14.482  43.631    6.5451  45.856    9.1672  41.318    9.3478  192.087 20.063  181.772 21.731  10.31514       29.57666 
1 1 1 17  3   15 o 365.649 29.897  170.114   26.162  170.114   26.162  0.0000    0.0000  365.649 29.897  ?       ?       0.000000       29.89697 
1 1 1 17  3   16 o 345.455 19.632  147.797   16.306  144.805   22.928  150.858   23.193  337.324 28.419  344.520 28.129  -7.195984      39.98567 
1 1 1 17  3   17 o 53.499  18.565  3.2034    2.9286  2.5136    3.4952  4.8285    5.3651  52.684  19.977  68.072  24.956  -15.38750      31.96717 
1 1 1 17  3   18 o 176.247 22.416  39.445    9.3225  0.0000    0.0000  39.445    9.3225  ?       ?       176.247 22.416  0.000000       22.41589 
1 1 1 17  3   19 o 212.670 15.753  56.024    8.0309  44.764    10.964  69.057    11.796  186.330 25.004  233.981 21.109  -47.65073      32.72301 
1 1 1 17  3   20 o 141.960 15.316  25.140    5.1661  22.795    6.8073  28.325    7.9331  132.853 21.993  148.023 22.941  -15.16904      31.77991 
1 1 1 17  3   21 o 190.263 34.813  50.319    15.402  50.319    15.402  0.0000    0.0000  190.263 34.813  ?       ?       0.000000       34.81304 
1 1 1 17  3   22 o 201.912 18.538  51.561    8.9357  54.977    15.803  49.956    10.834  198.509 34.209  196.175 23.332  2.333466       41.40798 
1 1 1 17  3   23 o 122.920 23.063  20.009    6.5929  0.0000    0.0000  20.009    6.5929  ?       ?       122.920 23.063  0.000000       23.06339 
1 1 1 17  4   0  o 467.310 19.590  265.921   22.052  280.543   30.627  250.179   31.778  478.273 26.629  450.789 29.359  27.48340       39.63695 
1 1 1 17  4   1  o 261.187 22.251  83.691    13.898  83.691    13.898  0.0000    0.0000  261.187 22.251  ?       ?       0.000000       22.25143 
1 1 1 17  4   2  o 566.605 23.938  392.437   32.671  399.921   36.274  360.281   75.193  571.233 26.374  525.688 60.340  45.54504       65.85221 
1 1 1 17  4   3  o 586.209 24.252  420.298   34.249  466.626   60.105  398.022   41.677  610.497 41.018  568.283 30.489  42.21301       51.10848 
1 1 1 17  4   4  o 255.663 18.710  79.883    11.469  98.125    19.735  70.580    14.093  281.154 29.513  239.076 24.775  42.07857       38.53351 
1 1 1 17  4   5  o 347.940 16.458  147.316   13.786  153.355   30.835  145.807   15.412  349.473 37.114  345.780 18.529  3.693298       41.48233 
1 1 1 17  4   6  o 238.240 11.527  68.884    6.6104  67.815    7.7479  71.745    12.674  236.123 13.650  241.477 21.980  -5.354630      25.87307 
1 1 1 17  4   7  o 206.589 17.308  52.262    8.5531  54.524    14.643  51.090    10.538  208.205 29.996  203.395 21.799  4.809738       37.08070 
1 1 1 17  4   8  o 202.180 30.771  51.682    14.546  51.682    14.546  0.0000    0.0000  202.180 30.771  ?       ?       0.000000       30.77089 
1 1 1 17  4   9  o 194.739 12.079  46.155    5.6510  43.075    8.7933  48.322    7.3756  186.788 19.801  198.764 15.493  -11.97685      25.14141 
1 1 1 17  4   10 o 351.142 16.855  150.584   14.247  146.896   22.853  152.928   18.221  343.408 27.803  352.598 21.507  -9.190643      35.15005 
1 1 1 17  4   11 o 167.899 21.235  35.111    8.4154  0.0000    0.0000  35.111    8.4154  ?       ?       167.899 21.235  0.000000       21.23514 
1 1 1 17  4   12 o 89.209  14.253  9.9218    2.9665  10.294    4.3029  9.5846    4.0954  89.857  20.314  86.712  19.975  3.144958       28.48925 
1 1 1 17  4   13 o 240.806 15.799  71.102    9.1344  71.491    12.723  70.688    13.122  239.666 22.243  238.017 23.127  1.649139       32.08727 
1 1 1 17  4   14 o 480.046 36.825  299.308   42.353  299.308   42.353  0.0000    0.0000  480.046 36.825  ?       ?       0.000000       36.82548 
1 1 1 17  4   15 o 467.955 25.082  274.699   28.233  276.487   39.715  272.873   40.143  460.445 36.013  456.753 36.713  3.692108       51.42765 
1 1 1 17  4   16 o 228.708 15.724  64.431    8.6294  59.027    11.926  70.369    12.502  216.314 23.199  236.815 22.122  -20.50067      32.05608 
1 1 1 17  4   17 o 394.238 32.466  202.886   30.627  0.0000    0.0000  202.886   30.627  ?       ?       394.238 32.466  0.000000       32.46551 
1 1 1 17  4   18 o 77.216  17.687  7.6617    3.2262  6.4811    4.1263  9.5185    5.1747  71.606  21.864  85.543  24.056  -13.93616      32.50719 
1 1 1 17  4   19 o 224.066 15.678  62.256    8.4277  54.908    11.586  70.514    12.282  206.898 23.618  235.697 21.831  -28.79906      32.16203 
1 1 1 17  4   20 f 186.143 20.249  44.045    8.9533  44.045    8.9533  0.0000    0.0000  186.143 20.249  ?       ?       0.000000       20.24894 
1 1 1 17  4   21 o 169.085 14.796  35.614    5.9791  32.187    8.2048  39.495    8.7312  157.693 22.162  175.486 21.027  -17.79294      30.54973 
1 1 1 17  4   22 o 180.512 17.062  41.111    7.3475  39.700    8.8793  44.176    13.086  175.226 21.435  178.608 31.499  -3.382187      38.10051 
1 1 1 17  4   23 o 242.797 24.686  77.571    14.269  0.0000    0.0000  77.571    14.269  ?       ?       242.797 24.686  0.000000       24.68637 
1 1 1 17  5   0  o 192.665 9.3743  44.990    4.3473  45.127    5.8581  44.821    6.4856  192.639 12.666  191.812 14.104  0.8274384      18.95670 
1 1 1 17  5   1  o 539.515 39.634  364.011   51.263  364.011   51.263  0.0000    0.0000  539.515 39.634  ?       ?       0.000000       39.63380 
1 1 1 17  5   2  o 894.637 34.971  991.521   75.386  958.212   131.441 1007.85   92.027  854.106 64.214  896.438 42.644  -42.33307      77.08449 
1 1 1 17  5   3  o 600.336 23.580  440.807   34.110  441.322   41.123  439.671   61.067  598.884 28.524  590.651 43.122  8.232971       51.70206 
1 1 1 17  5   4  o 136.551 16.400  22.962    5.2986  0.0000    0.0000  22.962    5.2986  ?       ?       136.551 16.400  0.000000       16.40044 
1 1 1 17  5   5  o 138.437 10.094  23.312    3.3505  23.721    3.8681  22.085    6.7051  139.483 11.591  132.873 21.647  6.609787       24.55464 
1 1 1 17  5   6  o 436.645 20.605  233.143   21.660  243.555   34.382  226.291   27.891  442.191 32.432  428.158 27.122  14.03357       42.27792 
1 1 1 17  5   7  o 255.396 21.178  80.244    12.941  80.244    12.941  0.0000    0.0000  255.396 21.178  ?       ?       0.000000       21.17782 
1 1 1 17  5   8  f 537.275 21.857  354.080   28.292  373.329   34.024  310.949   50.931  550.055 25.692  492.096 43.311  57.95886       50.35820 
1 1 1 17  5   9  o 471.265 24.240  274.019   27.487  289.923   38.251  257.038   39.524  480.315 33.191  450.167 36.685  30.14868       49.47150 
1 1 1 17  5   10 o 651.614 38.707  542.150   60.618  0.0000    0.0000  542.150   60.618  ?       ?       651.614 38.707  0.000000       38.70741 
1 1 1 17  5   11 o 46.187  15.935  2.3593    2.1564  1.8604    2.7295  3.1879    3.5174  46.400  17.640  55.877  20.249  -9.476742      26.85501 
1 1 1 17  5   12 o 419.132 23.153  217.854   23.337  228.147   32.437  206.809   33.601  423.958 31.926  401.565 35.009  22.39243       47.38021 
1 1 1 17  5   13 o 335.271 19.155  138.677   15.440  138.677   15.440  0.0000    0.0000  335.271 19.155  ?       ?       0.000000       19.15462 
1 1 1 17  5   14 o 168.290 13.527  34.760    5.4495  39.427    7.3122  28.931    8.1730  178.441 17.186  150.933 23.168  27.50795       28.84670 
1 1 1 17  5   15 o 205.247 14.234  51.738    7.0096  45.185    9.2742  60.469    10.705  189.944 20.551  220.087 20.379  -30.14357      28.94234 
1 1 1 17  5   16 o 244.578 24.114  75.786    14.054  0.0000    0.0000  75.786    14.054  ?       ?       244.578 24.114  0.000000       24.11415 
1 1 1 17  5   17 o 337.129 18.378  141.234   14.902  125.513   20.482  158.912   21.720  312.320 27.443  352.987 25.663  -40.66632      37.57261 
1 1 1 17  5   18 o 161.374 13.388  32.146    5.1688  31.701    6.7575  32.773    8.0242  158.872 17.931  160.353 21.250  -1.481430      27.80434 
1 1 1 17  5   19 o 167.562 18.519  35.443    7.3667  35.443    7.3667  0.0000    0.0000  167.562 18.519  ?       ?       0.000000       18.51881 
1 1 1 17  5   20 o 38.561  15.067  1.1499    2.0308  0.0374    2.4491  3.5985    3.6334  36.661  15.653  57.263  20.603  -20.60186      25.87478 
1 1 1 17  5   21 o 194.976 14.460  47.303    6.7579  48.129    8.9076  46.184    10.373  194.499 19.221  188.279 23.319  6.219864       30.21962 
1 1 1 17  5   22 o 43.115  18.466  0.1014    3.4278  0.0000    0.0000  0.1014    3.4278  ?       ?       43.115  18.466  0.000000       18.46585 
1 1 1 17  6   0  o 29.902  14.189  -3.4152   2.7607  -3.4152   2.7607  0.0000    0.0000  29.902  14.189  ?       ?       0.000000       14.18935 
1 1 1 17  6   1  o 720.157 28.252  637.601   49.024  645.845   59.250  619.707   87.294  721.836 34.096  694.840 52.424  26.99634       62.53668 
1 1 1 17  6   2  o 184.856 11.425  41.525    5.0741  44.019    6.5690  37.835    7.9897  189.985 14.430  175.310 19.191  14.67490       24.01029 
1 1 1 17  6   3  o 387.727 27.850  185.619   25.896  0.0000    0.0000  185.619   25.896  ?       ?       387.727 27.850  0.000000       27.85030 
1 1 1 17  6   4  o 386.071 18.111  181.759   16.834  175.875   20.947  192.490   28.288  378.576 23.027  393.946 29.968  -15.37054      37.79316 
1 1 1 17  6   5  o 470.167 23.142  271.227   26.187  252.195   36.196  292.129   37.933  449.306 33.613  484.192 32.641  -34.88565      46.85359 
1 1 1 17  6   6  o 516.291 28.449  330.113   35.324  330.113   35.324  0.0000    0.0000  516.291 28.449  ?       ?       0.000000       28.44948 
1 1 1 17  6   7  o 265.323 12.604  85.584    8.0504  92.100    13.991  82.359    9.8431  273.497 21.359  259.738 15.771  13.75925       26.55047 
1 1 1 17  6   8  o 190.127 11.790  44.006    5.3852  49.752    8.4558  40.085    6.9850  201.227 17.582  180.729 16.180  20.49873       23.89376 
1 1 1 17  6   9  o 225.440 16.756  62.313    9.0546  0.0000    0.0000  62.313    9.0546  ?       ?       225.440 16.756  0.000000       16.75612 
1 1 1 17  6   10 o 211.727 11.911  54.594    6.0637  57.177    7.2133  48.373    11.196  216.357 13.883  196.513 24.103  19.84364       27.81512 
1 1 1 17  6   11 o 239.049 15.604  70.029    8.9563  73.177    11.994  66.061    13.466  243.051 20.635  229.570 24.684  13.48093       32.17251 
1 1 1 17  6   12 o 59.920  18.557  4.4012    2.9597  4.4012    2.9597  0.0000    0.0000  59.920  18.557  ?       ?       0.000000       18.55743 
1 1 1 17  6   13 o 269.551 18.658  89.841    12.067  88.377    14.397  93.299    22.124  265.855 22.647  266.989 35.179  -1.134247      41.83776 
1 1 1 17  6   14 o 106.618 13.867  14.110    3.4848  15.930    4.1909  10.032    6.2732  112.963 15.798  88.683  26.934  24.27970       31.22550 
1 1 1 17  6   15 f 423.380 35.949  236.930   36.398  0.0000    0.0000  236.930   36.398  ?       ?       423.380 35.949  0.000000       35.94879 
1 1 1 17  6   16 o 314.514 18.461  122.939   13.956  123.043   18.875  122.814   20.728  310.738 25.382  308.621 28.128  2.116638       37.88713 
1 1 1 17  6   17 o 93.966  14.115  11.070    3.1031  11.696    3.8518  9.9128    5.2379  95.834  17.284  87.045  24.102  8.788910       29.65862 
1 1 1 17  6   18 o 184.433 17.475  42.637    7.6884  42.637    7.6884  0.0000    0.0000  184.433 17.475  ?       ?       0.000000       17.47545 
1 1 1 17  6   19 o 32.262  14.019  -0.2781   2.0320  -1.1793   2.3039  2.8794    4.3124  31.454  14.216  56.960  22.040  -25.50576      26.22715 
1 1 1 17  6   20 o 80.234  15.034  8.2188    2.8052  8.8076    3.2755  6.5987    5.4333  82.613  16.990  73.406  25.295  9.207275       30.47184 
1 1 1 17  6   21 o 197.927 25.248  51.853    11.790  0.0000    0.0000  51.853    11.790  ?       ?       197.927 25.248  0.000000       25.24838 
1 1 1 17  7   0  f 377.491 15.735  173.273   14.308  164.153   24.068  178.258   17.794  364.661 27.542  382.187 19.348  -17.52649      33.65905 
1 1 1 17  7   1  o 382.268 14.899  177.577   13.724  174.967   20.287  179.778   18.636  377.881 22.337  383.574 20.196  -5.692535      30.11306 
1 1 1 17  7   2  o 315.329 27.186  123.048   20.494  0.0000    0.0000  123.048   20.494  ?       ?       315.329 27.186  0.000000       27.18556 
1 1 1 17  7   3  o 374.382 17.964  170.982   16.190  174.072   20.052  165.197   27.439  376.742 22.144  364.041 31.531  12.70154       38.52972 
1 1 1 17  7   4  o 287.803 16.498  101.058   11.415  97.788    20.088  102.618   13.873  279.625 30.237  289.313 19.985  -9.688171      36.24448 
1 1 1 17  7   5  o 491.204 35.048  303.197   41.290  303.197   41.290  0.0000    0.0000  491.204 35.048  ?       ?       0.000000       35.04803 
1 1 1 17  7   6  o 390.294 15.748  185.630   14.808  181.819   25.438  187.583   18.212  382.501 27.735  391.416 19.333  -8.914459      33.80788 
1 1 1 17  7   7  o 328.657 14.979  131.662   11.854  135.641   14.535  123.758   20.485  332.848 18.157  315.119 27.193  17.72861       32.69731 
1 1 1 17  7   8  o 169.254 22.037  35.764    8.7912  0.0000    0.0000  35.764    8.7912  ?       ?       169.254 22.037  0.000000       22.03713 
1 1 1 17  7   9  o 261.217 13.191  83.165    8.2920  84.636    10.014  79.956    14.790  262.969 15.847  253.156 24.505  9.812927       29.18207 
1 1 1 17  7   10 o 436.120 23.108  235.822   24.244  243.845   33.222  226.683   35.459  438.546 31.590  420.298 35.270  18.24759       47.34879 
1 1 1 17  7   11 o 293.104 13.745  104.933   9.6990  107.935   16.703  103.406   11.913  293.925 23.741  290.035 17.089  3.889984       29.25185 
1 1 1 17  7   12 o 263.181 22.258  86.521    14.010  86.521    14.010  0.0000    0.0000  263.181 22.258  ?       ?       0.000000       22.25775 
1 1 1 17  7   13 o 176.192 13.543  38.115    5.7167  34.662    7.1621  44.178    9.4898  166.858 18.067  187.571 21.335  -20.71310      27.95714 
1 1 1 17  7   14 o 436.768 36.009  252.015   37.633  0.0000    0.0000  252.015   37.633  ?       ?       436.768 36.009  0.000000       36.00913 
1 1 1 17  7   15 o 291.071 16.691  104.773   11.680  90.979    15.272  124.208   18.127  267.824 23.869  313.029 24.174  -45.20544      33.97234 
1 1 1 17  7   16 o 218.226 16.847  59.211    8.8070  50.893    12.367  67.769    12.545  197.991 26.541  230.864 22.805  -32.87320      34.99239 
1 1 1 17  7   17 o 109.993 16.115  15.261    4.1525  17.004    4.4326  2.7699    11.869  116.174 16.248  81.424  34.601  34.75087       38.22610 
1 1 1 17  7   18 o 176.292 15.640  38.778    6.5875  37.323    7.6334  43.025    13.038  171.736 18.713  177.639 31.558  -5.903046      36.68913 
1 1 1 17  7   19 o 182.726 14.596  41.550    6.3853  40.764    7.8630  43.071    10.942  179.414 18.414  180.593 25.832  -1.179459      31.72303 
1 1 1 17  7   20 o 86.643  26.876  10.042    6.2053  0.0000    0.0000  10.042    6.2053  ?       ?       86.643  26.876  0.000000       26.87623 
1 1 1 17  7   21 o 149.734 27.681  30.551    9.6379  0.0000    0.0000  30.551    9.6379  ?       ?       149.734 27.681  0.000000       27.68082 
1 1 1 17  8   0  f 257.858 13.197  80.823    8.1881  81.524    10.522  79.748    13.037  258.396 16.961  254.696 21.400  3.699402       27.30662 
1 1 1 17  8   1  o 432.631 27.331  231.218   28.400  0.0000    0.0000  231.218   28.400  ?       ?       432.631 27.331  0.000000       27.33058 
1 1 1 17  8   2  o 133.677 11.099  21.791    3.5498  18.921    4.2818  28.101    6.3481  123.996 14.582  150.909 17.764  -26.91320      22.98208 
1 1 1 17  8   3  o 27.597  12.564  -1.1699   1.8397  -1.9956   2.3650  0.0952    2.9274  29.914  13.847  40.638  17.223  -10.72334      22.09911 
1 1 1 17  8   4  o 433.972 32.009  235.714   33.300  235.714   33.300  0.0000    0.0000  433.972 32.009  ?       ?       0.000000       32.00855 
1 1 1 17  8   5  o 176.018 14.319  37.898    6.0322  35.152    7.2476  44.089    10.882  168.801 18.065  187.733 24.602  -18.93103      30.52195 
1 1 1 17  8   6  o 228.616 14.816  63.845    8.1334  58.036    10.491  72.594    12.876  216.778 20.282  242.130 22.277  -25.35231      30.12668 
1 1 1 17  8   7  o 168.982 13.195  34.907    5.3406  36.159    10.941  34.516    6.1191  168.540 27.862  167.666 15.285  0.8742218      31.77921 
1 1 1 17  8   8  o 411.343 22.182  209.063   21.947  209.472   41.417  208.903   25.879  398.957 43.716  409.273 26.331  -10.31549      51.03315 
1 1 1 17  8   9  o 120.804 12.524  17.931    3.5998  19.858    4.7427  15.314    5.5290  126.562 15.870  109.620 21.660  16.94146       26.85162 
1 1 1 17  8   10 o 279.071 14.770  95.337    9.9161  107.622   15.390  86.616    12.966  294.210 21.822  264.253 20.484  29.95749       29.93015 
1 1 1 17  8   11 o 88.362  14.991  9.8005    3.0838  9.8005    3.0838  0.0000    0.0000  88.362  14.991  ?       ?       0.000000       14.99116 
1 1 1 17  8   12 o 220.702 12.586  59.567    6.6784  69.617    11.137  53.924    8.3452  236.547 19.680  208.917 16.684  27.62978       25.80060 
1 1 1 17  8   13 o 228.828 19.889  65.374    10.878  56.794    16.702  71.695    14.336  206.350 34.760  237.313 25.418  -30.96312      43.06182 
1 1 1 17  8   14 o 182.754 16.535  41.473    7.2167  38.127    9.6913  45.637    10.812  172.576 23.902  188.898 24.269  -16.32196      34.06274 
1 1 1 17  8   15 o 360.646 20.150  162.906   17.475  163.621   22.871  161.903   27.086  356.583 26.763  349.715 32.451  6.867859       42.06345 
1 1 1 17  8   16 o 105.731 14.495  14.006    3.6028  13.452    4.0263  16.229    8.0703  102.965 16.774  109.459 29.762  -6.493340      34.16348 
1 1 1 17  8   17 o 157.637 17.329  31.291    6.4864  31.291    6.4864  0.0000    0.0000  157.637 17.329  ?       ?       0.000000       17.32916 
1 1 1 17  8   18 o 128.400 14.051  20.580    4.2846  20.527    4.9253  20.744    8.6871  127.495 16.380  122.789 29.644  4.706238       33.86818 
1 1 1 17  8   19 o 154.986 29.495  32.999    10.633  0.0000    0.0000  32.999    10.633  ?       ?       154.986 29.495  0.000000       29.49509 
1 1 1 17  8   20 o 128.204 52.204  25.427    25.404  0.0000    0.0000  25.427    25.404  ?       ?       128.204 52.204  0.000000       52.20395 
1 1 1 17  9   0  o 474.947 40.432  286.746   45.921  0.0000    0.0000  286.746   45.921  ?       ?       474.947 40.432  0.000000       40.43216 
1 1 1 17  9   1  o 323.860 19.063  128.406   14.839  132.840   19.606  122.460   22.704  327.810 24.961  312.868 30.443  14.94247       39.36759 
1 1 1 17  9   2  o 302.238 17.832  111.738   12.954  116.086   17.042  105.788   19.936  306.713 23.186  290.996 28.753  15.71658       36.93709 
1 1 1 17  9   3  o 311.198 15.940  118.185   11.936  118.333   14.388  117.859   21.376  310.617 19.282  306.906 29.201  3.711151       34.99258 
1 1 1 17  9   4  o 150.439 16.781  27.920    5.9910  27.920    5.9910  0.0000    0.0000  150.439 16.781  ?       ?       0.000000       16.78059 
1 1 1 17  9   5  o 449.194 23.659  249.301   25.567  259.817   33.762  235.162   39.147  454.944 30.922  428.397 38.253  26.54691       49.18821 
1 1 1 17  9   6  o 209.482 18.100  54.054    9.0642  54.097    14.173  54.024    11.790  206.329 29.274  207.894 23.927  -1.564758      37.80859 
1 1 1 17  9   7  o 42.426  17.641  0.5264    2.9818  0.0000    0.0000  0.5264    2.9818  ?       ?       42.426  17.641  0.000000       17.64127 
1 1 1 17  9   8  o 149.348 13.195  27.357    4.7087  30.088    5.8410  22.289    7.9577  156.189 15.703  131.638 25.963  24.55133       30.34204 
1 1 1 17  9   9  o 206.344 15.613  52.352    7.7201  59.876    9.8650  40.463    12.401  219.900 18.761  176.719 30.146  43.18115       35.50716 
1 1 1 17  9   10 o 304.357 18.946  114.578   13.853  114.578   13.853  0.0000    0.0000  304.357 18.946  ?       ?       0.000000       18.94634 
1 1 1 17  9   11 o 204.372 17.507  51.751    8.5548  54.792    9.1749  31.504    23.672  210.097 18.270  150.705 52.749  59.39143       55.82352 
1 1 1 17  9   12 o 141.408 13.696  24.672    4.6172  22.391    5.4574  30.417    8.6608  133.769 17.303  154.045 24.076  -20.27547      29.64863 
1 1 1 17  9   13 o 319.073 33.028  134.262   25.074  0.0000    0.0000  134.262   25.074  ?       ?       319.073 33.028  0.000000       33.02760 
1 1 1 17  9   14 o 277.985 17.703  96.144    11.819  93.591    14.801  100.638   19.635  271.634 22.779  277.127 29.816  -5.493134      37.52204 
1 1 1 17  9   15 o 30.276  12.869  0.0424    1.6425  1.4177    1.8596  -4.8368   3.5026  38.994  14.618  32.444  15.556  6.550144       21.34670 
1 1 1 17  9   16 o 95.770  17.877  11.782    3.9814  11.782    3.9814  0.0000    0.0000  95.770  17.877  ?       ?       0.000000       17.87714 
1 1 1 17  9   17 o 110.670 15.037  15.423    3.9137  15.853    4.4958  14.078    7.9525  111.530 17.253  101.474 30.216  10.05605       34.79480 
1 1 1 17  9   18 o 136.137 29.183  25.539    9.3033  0.0000    0.0000  25.539    9.3033  ?       ?       136.137 29.183  0.000000       29.18291 
1 1 1 17  9   19 o 125.580 30.299  22.126    9.0795  0.0000    0.0000  22.126    9.0795  ?       ?       125.580 30.299  0.000000       30.29867 
1 1 1 17  10  0  o 76.332  11.295  7.2133    2.0187  5.6213    2.4117  10.939    3.6897  66.674  15.307  93.348  16.998  -26.67441      22.87431 
1 1 1 17  10  1  o 564.017 23.115  391.568   31.408  402.348   43.363  379.671   45.552  566.899 31.811  548.885 34.551  18.01385       46.96488 
1 1 1 17  10  2  o 381.611 17.414  178.031   16.001  189.213   26.503  171.617   20.072  389.460 28.382  373.128 22.385  16.33170       36.14730 
1 1 1 17  10  3  o 224.419 20.150  62.186    10.801  62.186    10.801  0.0000    0.0000  224.419 20.150  ?       ?       0.000000       20.15014 
1 1 1 17  10  4  f 75.323  14.351  7.1300    2.5144  7.4688    2.9830  6.2988    4.6727  76.798  16.576  72.419  23.430  4.378746       28.70057 
1 1 1 17  10  5  o 248.517 15.505  75.599    9.2565  72.006    11.747  81.485    15.034  241.303 20.354  255.423 24.687  -14.12019      31.99624 
1 1 1 17  10  6  o 219.191 26.524  60.659    13.751  0.0000    0.0000  60.659    13.751  ?       ?       219.191 26.524  0.000000       26.52350 
1 1 1 17  10  7  o 252.309 15.796  78.109    9.5736  82.119    13.136  73.566    13.982  257.043 21.361  242.188 24.238  14.85530       32.30719 
1 1 1 17  10  8  o 150.275 11.121  27.594    4.0061  31.034    4.6274  17.301    8.0044  159.242 12.128  114.906 28.889  44.33545       31.33108 
1 1 1 17  10  9  o 129.928 13.439  20.810    4.1549  20.810    4.1549  0.0000    0.0000  129.928 13.439  ?       ?       0.000000       13.43948 
1 1 1 17  10  10 o 118.875 13.285  17.460    3.7477  18.046    4.5102  16.153    6.7364  120.292 15.921  111.250 25.611  9.041824       30.15648 
1 1 1 17  10  11 o 80.629  15.208  8.2266    2.8519  6.8402    3.2582  12.768    5.8972  73.004  18.474  98.836  24.767  -25.83169      30.89819 
1 1 1 17  10  12 o 147.994 27.114  28.688    9.3308  0.0000    0.0000  28.688    9.3308  ?       ?       147.994 27.114  0.000000       27.11399 
1 1 1 17  10  13 o 170.182 14.744  35.871    5.9981  37.139    7.1728  32.924    10.938  172.316 17.483  157.039 29.942  15.27739       34.67305 
1 1 1 17  10  14 o 258.286 17.506  83.267    10.851  86.808    13.363  76.410    18.595  261.693 21.336  237.556 33.338  24.13705       39.58102 
1 1 1 17  10  15 o 214.036 19.627  58.001    10.029  58.001    10.029  0.0000    0.0000  214.036 19.627  ?       ?       0.000000       19.62717 
1 1 1 17  10  16 o 222.510 16.937  62.065    9.0302  63.846    10.942  58.261    15.991  223.822 20.476  205.176 33.434  18.64500       39.20539 
1 1 1 17  10  17 o 233.408 23.548  70.990    13.088  72.397    19.321  69.797    17.792  224.539 36.923  222.919 34.146  1.620377       50.29169 
1 1 1 17  10  18 o 140.445 31.376  27.788    10.370  0.0000    0.0000  27.788    10.370  ?       ?       140.445 31.376  0.000000       31.37586 
1 1 1 17  11  0  o 267.567 15.186  87.425    9.7696  84.999    11.643  93.194    17.958  263.097 18.448  272.775 27.650  -9.678101      33.23939 
1 1 1 17  11  1  o 338.717 15.794  140.107   12.880  142.347   15.550  135.211   22.988  340.552 18.989  328.152 29.326  12.40021       34.93679 
1 1 1 17  11  2  o 196.914 15.692  47.559    7.3981  47.559    7.3981  0.0000    0.0000  196.914 15.692  ?       ?       0.000000       15.69167 
1 1 1 17  11  3  o 350.339 18.310  150.667   15.433  146.585   18.199  161.116   29.119  344.276 22.011  355.083 34.398  -10.80728      40.83738 
1 1 1 17  11  4  o 82.106  15.017  8.4717    2.8670  9.1849    3.4867  6.9827    5.0380  85.118  17.551  75.778  24.312  9.340240       29.98476 
1 1 1 17  11  5  o 157.867 25.941  31.808    9.5436  0.0000    0.0000  31.808    9.5436  ?       ?       157.867 25.941  0.000000       25.94062 
1 1 1 17  11  6  o 213.621 13.617  55.852    6.9862  56.775    7.9903  52.856    14.395  214.954 15.501  202.399 30.397  12.55560       34.12176 
1 1 1 17  11  7  o 64.119  16.045  5.2320    2.4775  5.1130    3.0837  5.4486    4.1609  63.860  18.765  67.424  22.130  -3.564423      29.01480 
1 1 1 17  11  8  o 34.988  15.058  -0.1703   2.3003  -0.1703   2.3003  0.0000    0.0000  34.988  15.058  ?       ?       0.000000       15.05831 
1 1 1 17  11  9  o 109.986 13.246  14.979    3.4464  14.901    4.1926  15.142    6.0520  108.969 16.449  107.991 23.851  0.9778519      28.97268 
1 1 1 17  11  10 o 75.632  16.547  7.3067    2.9372  6.3472    3.3399  10.581    6.1698  70.409  19.147  90.335  26.542  -19.92654      32.72756 
1 1 1 17  11  11 o 357.414 38.162  173.473   32.420  0.0000    0.0000  173.473   32.420  ?       ?       357.414 38.162  0.000000       38.16202 
1 1 1 17  11  12 o 85.223  14.454  9.1628    2.8677  7.8071    3.3291  13.062    5.6460  77.806  18.070  99.662  23.795  -21.85584      29.87858 
1 1 1 17  11  13 o 88.822  13.957  9.9261    2.8944  9.9011    3.3545  9.9992    5.7262  88.095  16.375  87.200  25.556  0.8945007      30.35213 
1 1 1 17  11  14 o 239.694 34.479  79.216    19.379  79.216    19.379  0.0000    0.0000  239.694 34.479  ?       ?       0.000000       34.47945 
1 1 1 17  11  15 f 166.068 18.360  34.964    7.2382  34.883    7.3325  38.048    45.277  165.752 18.647  149.729 65.595  16.02229       68.19368 
1 1 1 17  11  16 o 177.318 15.930  39.479    6.7469  40.904    8.1049  36.263    12.176  179.070 19.039  160.674 32.508  18.39595       37.67292 
1 1 1 17  11  17 o 108.397 30.387  16.504    8.2705  0.0000    0.0000  16.504    8.2705  ?       ?       108.397 30.387  0.000000       30.38709 
1 1 1 17  12  0  o 96.201  14.590  11.519    3.2824  7.4914    4.1693  18.085    5.3234  76.939  21.578  120.097 18.991  -43.15833      28.74453 
1 1 1 17  12  1  o 53.131  19.476  2.7993    3.2672  2.7993    3.2672  0.0000    0.0000  53.131  19.476  ?       ?       0.000000       19.47573 
1 1 1 17  12  2  o 247.764 12.775  74.856    7.6158  74.123    8.5683  77.615    16.620  246.192 14.480  247.579 28.314  -1.387268      31.80158 
1 1 1 17  12  3  o 331.388 17.642  134.971   14.063  133.475   16.903  138.333   25.349  328.148 21.454  328.759 32.357  -0.6107178     38.82303 
1 1 1 17  12  4  o 293.166 85.851  151.499   64.642  0.0000    0.0000  151.499   64.642  ?       ?       293.166 85.851  0.000000       85.85086 
1 1 1 17  12  5  o 206.801 15.322  52.590    7.5953  54.514    9.6037  49.378    12.411  209.493 19.202  196.667 26.838  12.82628       33.00016 
1 1 1 17  12  6  o 191.885 12.562  45.058    5.7876  49.579    8.8691  41.706    7.6379  199.762 18.604  183.401 17.461  16.36143       25.51439 
1 1 1 17  12  7  o 221.065 19.745  60.924    10.427  60.924    10.427  0.0000    0.0000  221.065 19.745  ?       ?       0.000000       19.74537 
1 1 1 17  12  8  o 329.547 17.785  134.358   14.098  136.572   16.615  128.664   26.641  330.736 20.915  311.058 36.148  19.67786       41.76268 
1 1 1 17  12  9  o 177.610 14.553  38.939    6.1854  33.353    7.5092  50.728    10.909  162.828 19.489  199.842 23.031  -37.01453      30.17050 
1 1 1 17  12  10 o 301.767 36.362  123.126   25.958  0.0000    0.0000  123.126   25.958  ?       ?       301.767 36.362  0.000000       36.36213 
1 1 1 17  12  11 f 72.049  17.038  6.6815    2.9168  3.7045    3.3707  15.557    5.8202  57.105  19.911  109.115 22.828  -52.01024      30.29136 
1 1 1 17  12  12 o 252.203 17.233  79.424    10.430  76.781    12.761  84.744    18.103  245.560 21.750  252.152 30.347  -6.591492      37.33566 
1 1 1 17  12  13 o 87.343  18.562  9.8897    3.7932  9.8897    3.7932  0.0000    0.0000  87.343  18.562  ?       ?       0.000000       18.56156 
1 1 1 17  12  14 o 112.420 14.706  15.888    3.8956  16.804    4.7119  13.910    6.9250  114.741 17.568  101.115 27.601  13.62632       32.71767 
1 1 1 17  12  15 o 169.932 15.106  36.154    6.1330  31.754    7.4266  45.587    10.875  157.051 20.043  185.715 24.881  -28.66379      31.94956 
1 1 1 17  12  16 o 122.913 58.981  -1.5452   50.578  0.0000    0.0000  -1.5452   50.578  ?       ?       122.913 58.981  0.000000       58.98126 
1 1 1 17  13  0  o 151.375 16.005  28.305    5.7606  28.305    5.7606  0.0000    0.0000  151.375 16.005  ?       ?       0.000000       16.00492 
1 1 1 17  13  1  o 167.772 14.648  34.603    5.8736  32.503    7.6902  37.543    9.0995  161.240 20.197  172.843 22.328  -11.60342      30.10739 
1 1 1 17  13  2  o 186.048 11.806  42.264    5.2753  35.881    8.3018  46.587    6.8320  169.271 20.748  194.794 14.635  -25.52231      25.38997 
1 1 1 17  13  3  o 254.435 18.757  80.132    11.441  0.0000    0.0000  80.132    11.441  ?       ?       254.435 18.757  0.000000       18.75740 
1 1 1 17  13  4  o 186.721 14.469  42.866    6.4715  44.482    8.3571  40.445    10.228  189.151 18.538  178.387 24.387  10.76335       30.63333 
1 1 1 17  13  5  o 107.274 13.385  14.260    3.3913  12.994    4.3154  16.305    5.4840  101.199 18.338  112.996 20.871  -11.79713      27.78312 
1 1 1 17  13  6  o 415.923 33.169  225.613   33.030  225.613   33.030  0.0000    0.0000  415.923 33.169  ?       ?       0.000000       33.16892 
1 1 1 17  13  7  o 374.449 22.747  176.275   20.467  195.598   26.096  145.395   32.990  390.698 27.849  323.742 43.292  66.95615       51.47644 
1 1 1 17  13  8  o 106.834 15.016  14.283    3.7663  13.324    4.5749  16.300    6.6344  102.010 19.283  111.368 25.258  -9.358192      31.77719 
1 1 1 17  13  9  o 157.745 27.380  32.727    10.049  0.0000    0.0000  32.727    10.049  ?       ?       157.745 27.380  0.000000       27.37976 
1 1 1 17  13  10 o 151.821 14.918  28.669    5.3975  27.177    6.5640  31.782    9.4847  146.449 19.014  155.533 26.189  -9.083481      32.36315 
1 1 1 17  13  11 o 101.845 14.465  13.032    3.4567  11.399    4.1970  16.475    6.0948  93.821  19.177  111.844 23.328  -18.02222      30.19876 
1 1 1 17  13  12 o 73.713  18.738  7.0725    3.3414  7.0725    3.3414  0.0000    0.0000  73.713  18.738  ?       ?       0.000000       18.73837 
1 1 1 17  13  13 o 54.823  17.222  3.7397    2.5396  2.0518    2.9987  8.0202    4.7755  47.993  18.429  78.222  23.444  -30.22948      29.82033 
1 1 1 17  13  14 o 205.285 16.167  52.924    7.9479  56.142    9.8689  46.985    13.408  209.521 19.743  184.059 31.291  25.46144       36.99905 
1 1 1 17  13  15 o 82.542  25.740  9.0698    5.6834  0.0000    0.0000  9.0698    5.6834  ?       ?       82.542  25.740  0.000000       25.73993 
1 1 1 17  14  0  o 419.160 23.831  219.573   24.016  220.785   31.422  217.869   37.243  415.040 31.596  406.772 38.378  8.268738       49.71082 
1 1 1 17  14  1  o 222.162 13.263  60.408    7.0814  62.425    11.361  59.126    9.0557  223.481 21.315  218.737 17.289  4.743637       27.44501 
1 1 1 17  14  2  o 186.314 15.564  42.813    6.9369  0.0000    0.0000  42.813    6.9369  ?       ?       186.314 15.564  0.000000       15.56395 
1 1 1 17  14  3  o 511.911 26.196  331.147   32.267  307.372   44.146  358.418   47.280  481.115 38.323  520.193 37.907  -39.07858      53.90403 
1 1 1 17  14  4  o 206.689 11.224  52.162    5.5799  48.176    7.7196  56.523    8.0747  197.338 16.350  214.035 15.736  -16.69695      22.69272 
1 1 1 17  14  5  o 269.151 23.840  91.689    15.331  91.689    15.331  0.0000    0.0000  269.151 23.840  ?       ?       0.000000       23.83965 
1 1 1 17  14  6  o 102.393 13.717  13.060    3.3055  16.359    4.3684  8.6404    5.0561  114.151 16.315  81.890  24.018  32.26050       29.03526 
1 1 1 17  14  7  o 330.063 19.981  136.375   15.847  144.104   20.327  124.397   25.303  335.798 25.259  304.229 35.093  31.56891       43.23783 
1 1 1 17  14  8  o 204.444 29.329  55.245    14.062  0.0000    0.0000  55.245    14.062  ?       ?       204.444 29.329  0.000000       29.32865 
1 1 1 17  14  9  o 63.345  20.355  4.9651    3.5304  7.3076    5.4275  3.2470    4.6482  76.473  25.283  59.637  22.933  16.83591       34.13450 
1 1 1 17  14  10 o 110.719 15.089  15.419    3.9285  14.353    4.8599  17.430    6.6733  105.279 19.849  114.443 24.865  -9.164024      31.81581 
1 1 1 17  14  11 o 280.230 24.057  101.715   16.118  101.715   16.118  0.0000    0.0000  280.230 24.057  ?       ?       0.000000       24.05684 
1 1 1 17  14  12 f 83.270  16.846  8.9501    3.2702  9.0090    4.1948  8.8588    5.2217  82.600  20.994  81.830  24.513  0.7701874      32.27407 
1 1 1 17  14  13 o 90.568  15.864  10.505    3.3423  10.819    4.1152  9.8950    5.7288  90.853  19.355  85.834  25.667  5.019547       32.14631 
1 1 1 17  14  14 o 175.594 28.037  41.944    11.486  0.0000    0.0000  41.944    11.486  ?       ?       175.594 28.037  0.000000       28.03672 
1 1 1 17  15  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  15  1  o 383.514 25.687  186.108   23.646  0.0000    0.0000  186.108   23.646  ?       ?       383.514 25.687  0.000000       25.68700 
1 1 1 17  15  2  o 167.759 15.353  34.805    6.1491  35.515    8.2749  33.931    9.1891  167.816 20.874  162.843 24.100  4.972839       31.88355 
1 1 1 17  15  3  o 151.294 15.446  28.394    5.5627  27.370    7.9588  29.371    7.7779  146.062 23.356  151.952 21.828  -5.889313      31.96842 
1 1 1 17  15  4  o 335.421 27.724  144.813   22.251  144.813   22.251  0.0000    0.0000  335.421 27.724  ?       ?       0.000000       27.72441 
1 1 1 17  15  5  o 125.140 15.422  19.552    4.5607  22.260    6.7019  17.215    6.2241  131.644 21.853  115.001 23.219  16.64313       31.88520 
1 1 1 17  15  6  o 217.224 12.846  58.000    6.7066  55.620    11.124  59.359    8.4061  208.942 22.402  218.682 16.034  -9.740631      27.54876 
1 1 1 17  15  7  o 247.473 27.012  79.902    15.877  0.0000    0.0000  79.902    15.877  ?       ?       247.473 27.012  0.000000       27.01175 
1 1 1 17  15  8  o 102.018 14.918  13.109    3.5656  14.104    5.3693  12.323    4.7689  103.670 22.127  97.106  20.957  6.563683       30.47644 
1 1 1 17  15  9  f 154.181 19.891  30.392    7.2317  30.317    7.3480  32.722    40.810  153.821 20.280  145.712 63.072  8.109039       66.25223 
1 1 1 17  15  10 o 115.176 15.839  16.770    4.2877  16.770    4.2877  0.0000    0.0000  115.176 15.839  ?       ?       0.000000       15.83880 
1 1 1 17  15  11 o 308.856 20.509  121.905   15.206  130.749   19.623  108.614   24.057  314.668 26.064  275.036 37.182  39.63205       45.40723 
1 1 1 17  15  12 o 93.935  16.867  11.363    3.6846  5.8450    4.7602  19.611    5.8197  68.933  23.680  122.661 20.366  -53.72794      31.23308 
1 1 1 17  16  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  16  1  o 240.043 15.293  71.074    8.8166  74.445    16.999  69.833    10.312  238.652 30.177  236.897 18.169  1.754898       35.22427 
1 1 1 17  16  2  o 234.109 15.160  67.651    8.5222  64.577    10.441  73.787    14.752  227.195 19.215  239.667 25.907  -12.47221      32.25502 
1 1 1 17  16  3  f 179.485 24.105  41.416    10.181  43.030    10.335  -11.6845  59.269  183.065 23.959  138.708 65.799  44.35764       70.02512 
1 1 1 17  16  4  o 181.070 16.139  40.808    6.9813  40.845    9.8942  40.772    9.8520  178.203 23.576  178.083 23.487  0.1196747      33.27828 
1 1 1 17  16  5  o 51.422  18.309  2.8852    2.8613  1.6275    5.5673  3.3367    3.3356  58.429  24.184  55.255  19.758  3.173409       31.22841 
1 1 1 17  16  6  o 61.035  21.037  4.3636    3.7578  0.0000    0.0000  4.3636    3.7578  ?       ?       61.035  21.037  0.000000       21.03662 
1 1 1 17  16  7  o 165.056 12.504  33.639    4.9457  40.978    9.1439  30.605    5.8800  178.550 21.655  156.344 15.794  22.20625       26.80267 
1 1 1 17  16  8  o 46.878  16.284  2.4886    2.2536  4.7354    5.0014  1.9162    2.5244  65.704  24.094  45.095  17.005  20.60907       29.49081 
1 1 1 17  16  9  o 144.199 22.279  27.151    7.5063  28.081    7.6697  6.0263    36.559  146.648 22.370  119.489 54.998  27.15927       59.37386 
1 1 1 17  16  10 o 203.603 16.417  52.157    8.0013  56.806    10.636  46.097    12.144  209.721 21.302  184.349 28.180  25.37131       35.32564 
1 1 1 17  16  11 o 37.245  15.956  0.0185    2.5602  -1.7621   3.6550  1.7337    3.5872  39.409  17.850  49.387  19.792  -9.978271      26.65193 
1 1 1 17  17  0  o 74.566  17.205  7.1439    3.0343  4.3859    5.2956  8.4919    3.7022  65.982  24.682  81.055  19.214  -15.07375      31.27910 
1 1 1 17  17  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  17  2  o 124.463 11.417  19.080    3.3924  14.759    7.9362  20.046    3.7525  104.695 29.910  127.388 12.356  -22.69243      32.36210 
1 1 1 17  17  3  o 301.170 20.917  114.705   15.114  114.705   15.114  0.0000    0.0000  301.170 20.917  ?       ?       0.000000       20.91736 
1 1 1 17  17  4  o 237.591 17.260  70.613    9.8331  79.550    13.774  61.327    14.042  248.854 23.194  215.580 27.613  33.27451       36.06124 
1 1 1 17  17  5  o 151.877 19.372  29.411    6.9415  39.508    16.519  27.245    7.6497  162.772 41.816  144.726 22.635  18.04655       47.54945 
1 1 1 17  17  6  o 168.503 18.611  36.032    7.4453  29.219    12.707  39.594    9.1875  142.170 36.754  174.973 22.252  -32.80304      42.96521 
1 1 1 17  17  7  f 125.972 16.806  20.129    4.9837  23.548    8.1868  18.117    6.2817  132.141 26.584  117.020 23.056  15.12125       35.18908 
1 1 1 17  17  8  o 190.357 14.328  45.168    6.5362  49.595    8.6811  39.373    9.9320  197.542 18.415  172.518 24.537  25.02362       30.67872 
1 1 1 17  17  9  o 255.066 24.625  85.702    14.975  85.702    14.975  0.0000    0.0000  255.066 24.625  ?       ?       0.000000       24.62494 
1 1 1 17  18  0  o 128.772 13.263  20.566    4.0645  22.916    9.4119  20.027    4.5063  129.647 30.571  126.577 15.040  3.069908       34.07025 
1 1 1 17  18  1  f 375.158 19.185  176.753   17.318  204.779   22.547  136.428   27.046  400.107 23.445  314.231 36.319  85.87631       43.22861 
1 1 1 17  18  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 17  18  3  o 246.042 16.168  75.537    9.5508  73.380    12.092  79.115    15.573  239.779 21.103  245.149 26.746  -5.370132      34.06879 
1 1 1 17  18  4  o 54.570  18.968  3.4302    3.0579  11.950    10.654  2.6654    3.1922  96.841  35.220  51.529  19.186  45.31147       40.10698 
1 1 1 17  18  5  o 123.898 20.530  19.924    5.9260  0.0000    0.0000  19.924    5.9260  ?       ?       123.898 20.530  0.000000       20.53000 
1 1 1 17  18  6  o 222.263 17.575  62.407    9.3537  66.472    13.572  58.730    12.909  224.111 25.539  210.210 25.990  13.90118       36.43831 
1 1 1 17  18  7  o 137.995 16.822  24.191    5.4886  23.673    9.7843  24.429    6.6299  129.118 31.640  137.007 20.688  -7.888565      37.80291 
1 1 1 17  18  8  o 155.445 30.314  33.701    10.967  33.701    10.967  0.0000    0.0000  155.445 30.314  ?       ?       0.000000       30.31359 
1 1 1 17  19  0  o 281.401 17.232  99.144    11.651  94.329    14.807  106.969   18.877  270.819 22.861  284.405 27.850  -13.58585      36.03071 
1 1 1 17  19  1  o 274.467 22.377  96.781    14.699  96.781    14.699  0.0000    0.0000  274.467 22.377  ?       ?       0.000000       22.37672 
1 1 1 17  19  2  o 104.626 37.164  14.802    11.783  14.512    12.212  18.714    44.857  104.259 37.737  134.459 61.529  -30.19970      72.17999 
1 1 1 17  19  3  f 221.954 27.711  65.905    14.526  0.0000    0.0000  65.905    14.526  ?       ?       221.954 27.711  0.000000       27.71089 
1 1 1 17  19  4  o 209.644 25.189  58.162    12.494  0.0000    0.0000  58.162    12.494  ?       ?       209.644 25.189  0.000000       25.18931 
1 1 1 17  19  5  o 70.461  18.768  6.5071    3.2496  -3.0368   11.598  7.3203    3.3852  70.063  31.759  74.648  18.798  -4.585289      36.90500 
1 1 1 17  19  6  o 165.727 17.260  34.879    6.8048  38.260    11.555  33.083    8.4197  166.090 29.917  158.641 22.624  7.448563       37.50832 
1 1 1 17  20  0  f 161.827 28.854  35.650    10.859  35.650    10.859  0.0000    0.0000  161.827 28.854  ?       ?       0.000000       28.85393 
1 1 1 17  20  1  o 336.369 23.824  147.323   19.222  154.421   27.256  140.300   27.112  331.627 34.549  313.554 36.497  18.07339       50.25616 
1 1 1 17  20  2  o 106.661 19.220  14.807    4.7672  3.4897    9.8709  18.249    5.4443  75.673  31.825  118.476 19.727  -42.80267      37.44357 
1 1 1 17  20  3  o 130.809 58.169  25.344    36.893  0.0000    0.0000  25.344    36.893  ?       ?       130.809 58.169  0.000000       58.16858 
1 1 1 17  20  4  o 52.475  18.380  3.1692    2.8742  -2.8725   11.313  3.5861    2.9717  69.284  31.390  54.845  18.713  14.43913       36.54505 
1 1 1 17  21  0  o 116.028 19.652  17.536    5.3086  14.380    13.067  18.159    5.8097  103.049 38.725  117.423 21.277  -14.37408      44.18510 
1 1 1 17  21  1  o 194.130 19.369  48.352    8.9567  51.848    16.244  46.825    10.736  187.481 37.201  187.989 24.218  -0.5086517     44.38981 
1 1 1 17  21  2  o 82.774  21.905  9.1601    4.4449  0.0000    0.0000  9.1601    4.4449  ?       ?       82.774  21.905  0.000000       21.90516 
1 1 1 18  -22 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -22 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -21 18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -20 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -20 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -20 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -20 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -20 4  o 146.663 20.817  27.330    7.1639  27.301    10.541  27.354    9.7661  142.479 31.484  143.557 29.174  -1.077911      42.92283 
1 1 1 18  -20 5  o 244.244 23.467  75.698    13.668  0.0000    0.0000  75.698    13.668  ?       ?       244.244 23.467  0.000000       23.46704 
1 1 1 18  -20 6  o 52.256  22.999  -1.1566   5.6253  -1.1651   8.1497  -1.1488   7.7742  63.227  27.760  61.771  27.117  1.456566       38.80697 
1 1 1 18  -20 7  o 201.075 17.857  50.359    8.5782  57.719    11.056  39.227    13.597  213.858 21.715  170.350 34.250  43.50790       40.55383 
1 1 1 18  -20 8  o 177.381 26.108  40.658    10.846  40.658    10.846  0.0000    0.0000  177.381 26.108  ?       ?       0.000000       26.10777 
1 1 1 18  -20 9  o 156.307 20.705  30.928    7.6213  29.987    10.518  31.969    11.059  150.275 30.042  155.025 30.634  -4.749756      42.90665 
1 1 1 18  -20 10 o 274.775 17.476  93.624    11.533  81.730    15.747  107.385   16.937  252.487 26.215  290.834 24.346  -38.34639      35.77611 
1 1 1 18  -20 11 o 205.879 27.050  54.812    13.120  0.0000    0.0000  54.812    13.120  ?       ?       205.879 27.050  0.000000       27.04987 
1 1 1 18  -20 12 o 179.950 20.977  40.923    8.9426  38.980    12.980  42.680    12.338  170.387 32.743  180.161 29.378  -9.774200      43.99064 
1 1 1 18  -20 13 o 270.492 21.204  91.989    13.736  97.224    19.238  86.545    19.620  273.099 29.654  255.648 32.524  17.45081       44.01326 
1 1 1 18  -20 14 o 64.768  28.879  -2.4287   9.1564  -2.4287   9.1564  0.0000    0.0000  64.768  28.879  ?       ?       0.000000       28.87877 
1 1 1 18  -20 15 o 164.785 20.074  34.330    7.8214  33.203    10.114  36.007    12.336  159.091 27.318  163.361 32.422  -4.270004      42.39622 
1 1 1 18  -20 16 o 243.613 21.088  74.914    12.281  65.032    14.081  106.319   25.102  224.025 26.550  277.715 38.471  -53.68962      46.74359 
1 1 1 18  -20 17 o 222.484 24.745  63.732    13.067  0.0000    0.0000  63.732    13.067  ?       ?       222.484 24.745  0.000000       24.74501 
1 1 1 18  -20 18 o 113.186 26.505  17.079    7.1146  10.636    9.8843  24.006    10.249  93.826  33.953  132.235 32.369  -38.40907      46.90956 
1 1 1 18  -20 19 o 81.710  27.232  8.3763    6.2933  11.756    9.7231  5.9398    8.2559  96.447  33.803  78.467  30.459  17.97941       45.50148 
1 1 1 18  -20 20 o 250.853 23.968  80.841    14.339  74.677    17.980  91.613    23.767  235.280 32.522  254.543 39.993  -19.26221      51.54743 
1 1 1 18  -19 0  o 285.034 15.439  100.243   10.584  104.126   14.060  95.163    16.081  288.258 20.333  273.176 24.647  15.08206       31.95202 
1 1 1 18  -19 1  o 253.102 24.180  81.505    14.596  81.505    14.596  0.0000    0.0000  253.102 24.180  ?       ?       0.000000       24.18014 
1 1 1 18  -19 2  f 180.863 17.605  40.775    7.5899  30.498    10.354  52.710    11.158  151.885 29.298  203.707 23.096  -51.82162      37.30717 
1 1 1 18  -19 3  o 134.128 18.697  22.676    5.8900  9.0145    7.7384  41.489    9.0810  86.751  30.173  181.277 21.147  -94.52565      36.84562 
1 1 1 18  -19 4  o 327.645 21.392  134.466   16.829  0.0000    0.0000  134.466   16.829  ?       ?       327.645 21.392  0.000000       21.39197 
1 1 1 18  -19 5  o 242.251 15.619  72.377    9.0861  60.255    12.104  88.027    13.753  218.048 23.356  264.754 21.707  -46.70580      31.88566 
1 1 1 18  -19 6  o 113.979 23.775  16.867    6.3302  33.343    9.3940  3.1624    8.5674  160.999 24.977  73.635  30.189  87.36357       39.18232 
1 1 1 18  -19 7  o 299.837 30.782  116.774   21.966  116.774   21.966  0.0000    0.0000  299.837 30.782  ?       ?       0.000000       30.78194 
1 1 1 18  -19 8  o 329.715 21.440  136.014   16.974  210.035   28.776  96.515    21.021  403.783 29.728  271.120 32.780  132.6631       44.25198 
1 1 1 18  -19 9  o 310.462 21.037  120.500   15.675  121.366   22.416  119.672   21.927  305.726 30.789  303.906 30.289  1.819458       43.18960 
1 1 1 18  -19 10 o 237.019 29.455  72.894    16.492  0.0000    0.0000  72.894    16.492  ?       ?       237.019 29.455  0.000000       29.45485 
1 1 1 18  -19 11 o 233.243 18.871  67.770    10.536  55.029    13.388  88.494    17.075  206.389 27.557  262.544 27.338  -56.15475      38.81687 
1 1 1 18  -19 12 o 425.184 22.543  226.971   23.057  213.631   29.438  248.141   37.086  406.300 30.228  432.261 35.859  -25.96082      46.90025 
1 1 1 18  -19 13 o 237.112 19.694  70.285    11.172  76.686    13.646  57.275    19.455  246.126 23.240  202.610 41.179  43.51581       47.28423 
1 1 1 18  -19 14 o 174.236 24.685  39.007    10.093  31.604    12.361  53.813    17.483  152.408 34.413  198.003 37.954  -45.59520      51.23213 
1 1 1 18  -19 15 o 65.924  26.291  3.2172    6.2989  5.0966    8.2856  0.6438    9.6955  77.057  30.337  72.025  30.956  5.032104       43.34237 
1 1 1 18  -19 16 o 335.582 22.367  142.040   18.017  143.750   25.686  140.383   25.280  329.793 32.691  325.996 32.555  3.796387       46.13580 
1 1 1 18  -19 17 f 173.457 20.399  38.052    8.3793  34.727    15.054  39.545    10.086  156.610 39.754  175.167 24.521  -18.55750      46.70808 
1 1 1 18  -19 18 o 87.601  26.280  10.001    5.9986  6.8035    9.6254  12.032    7.6704  84.177  32.828  95.748  29.910  -11.57140      44.41005 
1 1 1 18  -19 19 o 117.136 30.980  18.699    8.8943  15.271    11.127  24.766    14.802  107.189 36.216  131.478 41.616  -24.28840      55.16726 
1 1 1 18  -19 20 o 140.580 30.474  26.823    10.044  26.823    10.044  0.0000    0.0000  140.580 30.474  ?       ?       0.000000       30.47417 
1 1 1 18  -19 21 o 147.040 23.136  28.045    7.9419  28.413    8.9648  26.701    17.121  146.622 26.291  134.730 44.916  11.89206       52.04542 
1 1 1 18  -18 0  o 245.014 24.326  76.324    14.200  76.324    14.200  0.0000    0.0000  245.014 24.326  ?       ?       0.000000       24.32617 
1 1 1 18  -18 1  o 193.872 16.972  46.652    7.8640  48.120    11.351  45.297    10.905  194.006 24.800  188.242 24.583  5.764542       34.91964 
1 1 1 18  -18 2  o 141.859 17.972  25.209    6.0170  22.743    7.6441  29.225    9.7557  132.522 24.804  149.430 28.073  -16.90764      37.46063 
1 1 1 18  -18 3  f 96.377  32.266  11.600    8.8337  0.0000    0.0000  11.600    8.8337  ?       ?       96.377  32.266  0.000000       32.26643 
1 1 1 18  -18 4  o 310.168 17.397  118.809   12.975  106.044   18.171  132.089   18.534  288.785 26.352  323.953 23.866  -35.16791      35.55317 
1 1 1 18  -18 5  o 296.007 18.503  108.513   13.157  109.322   17.108  107.342   20.585  294.465 24.280  288.613 29.979  5.851563       38.57814 
1 1 1 18  -18 6  o 159.191 28.077  32.935    10.397  32.935    10.397  0.0000    0.0000  159.191 28.077  ?       ?       0.000000       28.07745 
1 1 1 18  -18 7  o 83.049  23.894  8.8398    5.0476  14.215    8.3511  5.7460    6.3360  104.308 30.940  73.916  27.117  30.39201       41.14169 
1 1 1 18  -18 8  o 316.785 17.422  123.822   13.273  146.467   19.515  104.330   18.105  341.495 23.820  286.630 26.463  54.86499       35.60443 
1 1 1 18  -18 9  o 444.692 30.605  253.935   32.657  0.0000    0.0000  253.935   32.657  ?       ?       444.692 30.605  0.000000       30.60494 
1 1 1 18  -18 10 o 110.297 25.159  15.848    6.5505  19.998    10.175  12.912    8.5604  122.276 33.489  100.251 31.637  22.02577       46.06979 
1 1 1 18  -18 11 o 382.890 20.352  182.247   18.746  172.064   29.383  189.237   24.344  362.857 33.935  386.528 26.243  -23.67102      42.89808 
1 1 1 18  -18 12 o 275.320 20.567  94.577    13.572  89.016    18.956  100.426   19.440  262.039 30.536  279.244 29.270  -17.20529      42.29828 
1 1 1 18  -18 13 o 158.524 26.831  32.582    9.9027  32.582    9.9027  0.0000    0.0000  158.524 26.831  ?       ?       0.000000       26.83108 
1 1 1 18  -18 14 o 114.313 24.517  17.023    6.5631  27.838    8.3723  -0.2183   10.571  147.030 24.444  73.670  31.993  73.36009       40.26254 
1 1 1 18  -18 15 f 372.821 17.041  171.760   15.298  158.864   20.050  189.725   23.666  354.815 23.540  386.438 25.510  -31.62323      34.71098 
1 1 1 18  -18 16 o 287.973 21.239  104.110   14.662  0.0000    0.0000  104.110   14.662  ?       ?       287.973 21.239  0.000000       21.23894 
1 1 1 18  -18 17 o 237.010 18.429  70.045    10.462  81.580    17.080  63.118    13.236  250.442 28.770  221.887 25.151  28.55499       38.21403 
1 1 1 18  -18 18 o 305.573 19.166  116.598   14.068  125.051   18.126  103.794   22.310  313.497 24.135  278.697 33.851  34.80002       41.57351 
1 1 1 18  -18 19 o 118.443 29.807  18.917    8.5152  18.917    8.5152  0.0000    0.0000  118.443 29.807  ?       ?       0.000000       29.80657 
1 1 1 18  -18 20 o 137.879 25.478  24.980    8.1685  25.576    9.9145  23.720    14.413  137.313 30.681  129.106 41.090  8.206680       51.28072 
1 1 1 18  -18 21 o 214.583 21.605  58.648    11.041  63.500    14.975  52.870    16.342  218.976 29.042  195.042 36.031  23.93443       46.27844 
1 1 1 18  -18 22 o 313.867 36.908  136.516   27.433  0.0000    0.0000  136.516   27.433  ?       ?       313.867 36.908  0.000000       36.90829 
1 1 1 18  -17 0  o 320.496 16.058  126.453   12.385  137.499   16.568  112.465   18.646  332.096 20.769  297.393 26.238  34.70294       33.46344 
1 1 1 18  -17 1  o 212.959 20.542  56.715    10.431  41.297    15.431  69.688    14.154  174.297 37.764  234.211 25.440  -59.91322      45.53381 
1 1 1 18  -17 2  o 210.824 29.057  57.352    14.397  0.0000    0.0000  57.352    14.397  ?       ?       210.824 29.057  0.000000       29.05714 
1 1 1 18  -17 3  o 240.877 20.042  72.195    11.550  59.411    16.490  84.507    16.182  212.868 33.167  258.062 26.343  -45.19443      42.35537 
1 1 1 18  -17 4  o 155.619 22.262  30.635    8.1260  21.978    11.663  38.801    11.328  128.079 36.149  173.427 28.010  -45.34767      45.73067 
1 1 1 18  -17 5  o 89.047  29.043  9.8096    7.1715  15.161    8.5562  -2.8285   13.149  107.696 31.147  78.464  34.818  29.23199       46.71677 
1 1 1 18  -17 6  o 164.306 21.040  33.912    8.1549  39.849    10.563  25.152    12.830  176.829 25.477  136.579 37.685  40.25018       45.48879 
1 1 1 18  -17 7  o 77.655  25.256  7.3544    5.4254  18.299    8.3518  -0.6356   7.1360  118.009 29.419  60.593  26.300  57.41618       39.46109 
1 1 1 18  -17 8  o 65.753  26.346  2.8964    6.3553  3.0526    12.527  2.8422    7.3748  85.783  35.950  69.323  28.165  16.45914       45.66907 
1 1 1 18  -17 9  o 236.879 41.155  75.827    22.682  0.0000    0.0000  75.827    22.682  ?       ?       236.879 41.155  0.000000       41.15458 
1 1 1 18  -17 10 o 153.533 16.641  29.234    6.0698  36.608    9.7639  24.589    7.7491  169.630 24.555  138.615 24.026  31.01462       34.35429 
1 1 1 18  -17 11 o 195.581 16.629  47.253    7.7777  54.032    11.399  41.348    10.639  207.118 23.194  180.195 25.139  26.92313       34.20423 
1 1 1 18  -17 12 o 68.684  29.172  0.8893    8.4285  0.8893    8.4285  0.0000    0.0000  68.684  29.172  ?       ?       0.000000       29.17176 
1 1 1 18  -17 13 o 315.553 19.082  123.378   14.469  126.123   22.393  121.410   18.958  313.284 29.972  309.881 25.569  3.402344       39.39666 
1 1 1 18  -17 14 o 214.833 18.177  57.300    9.3392  58.734    12.020  55.114    14.836  215.580 23.473  205.503 30.855  10.07771       38.76854 
1 1 1 18  -17 15 o 71.178  30.764  0.0000    9.6802  0.0000    0.0000  0.0000    9.6802  ?       ?       71.178  30.764  0.000000       30.76371 
1 1 1 18  -17 16 o 271.943 16.773  91.411    10.958  96.243    15.862  86.999    15.157  275.724 24.069  261.972 24.240  13.75195       34.15997 
1 1 1 18  -17 17 o 325.742 21.939  133.330   17.153  132.605   33.982  133.578   19.870  304.026 47.879  323.753 25.630  -19.72711      54.30761 
1 1 1 18  -17 18 o 196.408 26.784  49.980    12.370  49.980    12.370  0.0000    0.0000  196.408 26.784  ?       ?       0.000000       26.78419 
1 1 1 18  -17 19 o 119.049 29.525  19.030    8.4440  24.525    10.422  8.5281    14.407  134.252 32.505  97.975  39.524  36.27650       51.17366 
1 1 1 18  -17 20 o 208.716 19.176  54.704    9.5549  49.095    12.010  64.378    15.771  194.399 26.261  220.518 30.435  -26.11870      40.19822 
1 1 1 18  -17 21 o 165.504 37.772  38.670    14.759  0.0000    0.0000  38.670    14.759  ?       ?       165.504 37.772  0.000000       37.77196 
1 1 1 18  -17 22 o 141.314 27.738  26.693    9.1253  27.567    11.055  24.824    16.167  141.101 33.037  130.668 43.650  10.43364       54.74223 
1 1 1 18  -17 23 f 155.052 30.007  32.560    10.827  40.139    17.226  27.612    13.919  164.097 42.980  137.793 39.689  26.30408       58.50192 
1 1 1 18  -16 0  o 292.628 20.698  106.508   14.528  71.702    20.466  141.867   20.627  231.697 37.895  335.386 25.670  -103.6885      45.77149 
1 1 1 18  -16 1  o 305.284 29.706  119.151   21.618  0.0000    0.0000  119.151   21.618  ?       ?       305.284 29.706  0.000000       29.70644 
1 1 1 18  -16 2  o 219.584 17.598  59.568    9.2513  65.964    14.915  55.568    11.794  227.477 27.731  210.098 23.664  17.37985       36.45514 
1 1 1 18  -16 3  o 290.947 17.587  104.254   12.296  101.082   19.508  106.345   15.838  281.692 29.103  291.979 22.644  -10.28644      36.87521 
1 1 1 18  -16 4  o 238.196 17.679  69.986    10.094  56.925    12.969  90.055    16.077  212.032 25.870  267.612 25.179  -55.57959      36.10080 
1 1 1 18  -16 5  o 192.558 25.961  47.067    11.762  47.067    11.762  0.0000    0.0000  192.558 25.961  ?       ?       0.000000       25.96102 
1 1 1 18  -16 6  o 270.206 15.633  89.534    10.155  113.453   15.041  69.500    13.765  302.568 20.716  235.128 24.614  67.43961       32.17121 
1 1 1 18  -16 7  o 153.401 20.567  29.505    7.4252  29.365    12.235  29.586    9.3422  148.680 34.719  151.873 26.439  -3.192459      43.63963 
1 1 1 18  -16 8  o 98.143  31.069  12.144    8.2499  0.0000    0.0000  12.144    8.2499  ?       ?       98.143  31.069  0.000000       31.06915 
1 1 1 18  -16 9  o 253.565 16.022  78.955    9.7577  67.615    13.826  90.207    13.773  231.655 25.124  269.384 21.352  -37.72870      32.97137 
1 1 1 18  -16 10 o 221.629 15.729  60.362    8.3615  48.172    11.888  72.295    11.762  194.796 25.922  241.271 20.384  -46.47548      32.97663 
1 1 1 18  -16 11 o 125.758 29.371  20.727    8.7550  20.727    8.7550  0.0000    0.0000  125.758 29.371  ?       ?       0.000000       29.37052 
1 1 1 18  -16 12 o 239.294 16.035  70.419    9.2103  49.836    12.942  91.542    13.111  197.216 27.964  271.612 20.137  -74.39658      34.46029 
1 1 1 18  -16 13 o 374.882 17.864  173.158   16.121  170.087   22.422  176.443   23.194  367.756 25.411  374.349 25.822  -6.592834      36.22849 
1 1 1 18  -16 14 o 168.409 28.532  36.755    11.187  0.0000    0.0000  36.755    11.187  ?       ?       168.409 28.532  0.000000       28.53163 
1 1 1 18  -16 15 o 71.490  26.874  5.0049    6.2940  13.803    9.8760  -1.0122   8.1674  104.109 34.090  63.932  27.937  40.17719       44.07508 
1 1 1 18  -16 16 o 397.898 19.064  196.194   18.260  195.992   26.019  196.389   25.634  392.165 27.659  392.908 27.191  -0.7431335     38.78610 
1 1 1 18  -16 17 f 276.299 24.162  96.621    15.955  96.621    15.955  0.0000    0.0000  276.299 24.162  ?       ?       0.000000       24.16174 
1 1 1 18  -16 18 o 124.335 24.154  20.074    6.9891  24.029    9.6353  15.683    10.153  134.061 30.465  108.906 34.466  25.15543       45.99981 
1 1 1 18  -16 19 o 78.534  28.301  6.9680    6.8588  13.340    9.7123  0.6283    9.6874  101.650 33.829  71.897  30.922  29.75254       45.83199 
1 1 1 18  -16 20 o 149.703 42.545  32.301    16.099  0.0000    0.0000  32.301    16.099  ?       ?       149.703 42.545  0.000000       42.54520 
1 1 1 18  -16 21 o 53.583  24.103  -2.5431   6.5321  -0.4898   7.7880  -7.4145   11.996  62.764  27.356  67.585  31.249  -4.820732      41.53160 
1 1 1 18  -16 22 o 171.581 22.812  37.882    9.2155  40.081    11.958  34.668    14.461  173.081 29.686  155.730 38.647  17.35132       48.73223 
1 1 1 18  -16 23 o 181.469 22.925  42.466    9.8199  37.585    10.785  66.146    23.755  168.284 27.493  207.299 48.355  -39.01549      55.62489 
1 1 1 18  -16 24 o 77.034  27.987  6.8328    6.7247  6.3587    7.3716  9.1844    16.416  77.066  29.059  100.657 41.582  -23.59075      50.72927 
1 1 1 18  -15 0  o 236.137 21.415  69.490    12.076  0.0000    0.0000  69.490    12.076  ?       ?       236.137 21.415  0.000000       21.41520 
1 1 1 18  -15 1  o 242.135 19.303  72.567    11.190  64.158    22.202  75.431    12.957  216.924 43.902  245.986 22.051  -29.06186      49.12897 
1 1 1 18  -15 2  o 192.184 18.974  45.803    8.6889  46.814    12.016  44.696    12.580  191.917 26.652  186.668 28.842  5.249069       39.27074 
1 1 1 18  -15 3  f 278.091 16.133  94.844    10.785  94.069    15.376  95.595    15.130  274.585 23.418  277.039 22.824  -2.454559      32.70086 
1 1 1 18  -15 4  o 149.521 30.145  29.061    10.505  29.061    10.505  0.0000    0.0000  149.521 30.145  ?       ?       0.000000       30.14471 
1 1 1 18  -15 5  o 343.322 20.890  145.728   17.233  236.972   28.925  95.516    21.457  434.434 27.723  272.527 33.304  161.9069       43.33261 
1 1 1 18  -15 6  o 186.092 20.346  43.092    8.9922  59.850    13.089  28.113    12.375  218.069 25.333  145.601 35.524  72.46788       43.63137 
1 1 1 18  -15 7  o 205.544 28.124  53.753    13.590  0.0000    0.0000  53.753    13.590  ?       ?       205.544 28.124  0.000000       28.12385 
1 1 1 18  -15 8  o 338.144 19.207  140.865   15.616  131.372   20.022  155.606   24.950  323.886 25.819  350.649 29.754  -26.76385      39.39408 
1 1 1 18  -15 9  o 76.758  26.392  6.7882    5.9135  6.1738    8.0293  7.5166    8.7419  80.236  30.311  85.640  31.775  -5.404495      43.91410 
1 1 1 18  -15 10 o 409.460 22.931  208.185   22.578  208.185   22.578  0.0000    0.0000  409.460 22.931  ?       ?       0.000000       22.93148 
1 1 1 18  -15 11 o 322.905 16.736  127.957   13.003  126.559   18.415  129.347   18.362  318.344 24.141  322.005 23.787  -3.661011      33.89123 
1 1 1 18  -15 12 f 468.389 22.573  272.385   25.450  279.457   32.673  261.475   40.583  470.310 28.916  447.827 37.892  22.48282       47.66455 
1 1 1 18  -15 13 o 196.259 21.959  48.243    10.227  0.0000    0.0000  48.243    10.227  ?       ?       196.259 21.959  0.000000       21.95930 
1 1 1 18  -15 14 o 153.326 18.253  29.291    6.6242  20.767    8.4543  42.845    10.661  126.011 28.464  183.823 24.642  -57.81194      37.64897 
1 1 1 18  -15 15 o 164.286 20.056  33.810    7.7899  16.185    16.320  39.010    8.8649  117.605 43.456  176.257 21.262  -58.65121      48.37872 
1 1 1 18  -15 16 o 345.020 25.625  150.308   21.193  146.622   25.824  157.912   37.088  336.553 32.173  337.441 46.783  -0.8884277     56.77796 
1 1 1 18  -15 17 o 285.565 20.294  101.608   13.900  101.608   13.900  0.0000    0.0000  285.565 20.294  ?       ?       0.000000       20.29439 
1 1 1 18  -15 18 o 252.484 16.818  78.835    10.193  51.802    13.611  113.356   15.381  199.486 29.121  300.904 21.311  -101.4177      36.08564 
1 1 1 18  -15 19 o 395.562 24.130  197.986   22.934  238.993   46.413  184.740   26.380  408.864 47.929  378.128 29.121  30.73660       56.08205 
1 1 1 18  -15 20 o 79.079  30.661  5.8833    8.3583  5.3016    11.234  6.6047    12.510  85.129  34.695  90.634  36.734  -5.504921      50.52869 
1 1 1 18  -15 21 f 156.178 23.689  31.475    8.6520  21.667    10.027  60.070    17.120  125.874 32.702  210.133 34.976  -84.25944      47.88300 
1 1 1 18  -15 22 o 161.544 21.307  33.323    8.1073  26.298    9.3300  54.978    16.382  140.247 28.528  200.122 35.191  -59.87456      45.30157 
1 1 1 18  -15 23 o 117.485 32.431  19.074    9.4997  19.074    9.4997  0.0000    0.0000  117.485 32.431  ?       ?       0.000000       32.43061 
1 1 1 18  -15 24 o 116.746 25.249  18.157    6.9091  14.934    7.8275  29.522    14.700  104.701 29.636  141.567 40.791  -36.86679      50.42062 
1 1 1 18  -15 25 o 213.449 24.314  59.172    12.306  43.040    20.569  68.166    15.358  164.985 48.459  226.223 28.770  -61.23862      56.35593 
1 1 1 18  -14 0  o 231.838 27.064  67.992    14.864  0.0000    0.0000  67.992    14.864  ?       ?       231.838 27.064  0.000000       27.06446 
1 1 1 18  -14 1  o 266.060 19.474  87.409    12.422  83.404    17.916  91.116    17.239  256.197 29.504  269.004 26.904  -12.80765      39.92899 
1 1 1 18  -14 2  o 198.419 17.556  48.553    8.3232  45.065    13.343  50.774    10.649  187.142 30.588  201.687 22.239  -14.54555      37.81806 
1 1 1 18  -14 3  o 67.796  29.570  -1.1881   9.1135  -1.1881   9.1135  0.0000    0.0000  67.796  29.570  ?       ?       0.000000       29.57027 
1 1 1 18  -14 4  o 108.558 21.068  14.974    5.3225  17.720    10.226  13.954    6.2334  116.840 34.128  104.061 25.103  12.77910       42.36609 
1 1 1 18  -14 5  o 405.423 18.378  201.734   17.941  199.909   31.940  202.575   21.685  396.003 33.729  404.714 22.280  -8.710449      40.42362 
1 1 1 18  -14 6  o 233.576 19.121  67.330    10.688  0.0000    0.0000  67.330    10.688  ?       ?       233.576 19.121  0.000000       19.12118 
1 1 1 18  -14 7  o 282.540 19.900  98.486    13.488  108.617   19.275  88.766    18.880  294.010 27.473  264.499 30.101  29.51166       40.75345 
1 1 1 18  -14 8  o 79.537  27.162  7.3382    6.2612  7.8123    9.2306  6.9341    8.5211  87.746  32.633  83.713  31.311  4.033417       45.22492 
1 1 1 18  -14 9  o 374.215 32.559  178.176   29.122  178.176   29.122  0.0000    0.0000  374.215 32.559  ?       ?       0.000000       32.55857 
1 1 1 18  -14 10 o 180.392 18.535  40.294    7.9574  40.506    9.0220  39.553    16.886  180.199 21.140  171.320 41.310  8.879822       46.40432 
1 1 1 18  -14 11 o 63.786  24.232  3.6655    5.1487  0.0801    7.3685  7.0862    7.1973  63.284  27.088  80.762  29.005  -17.47826      39.68740 
1 1 1 18  -14 12 o 153.426 21.996  29.622    7.9147  24.877    16.472  31.046    9.0247  137.281 43.953  156.343 24.731  -19.06212      50.43279 
1 1 1 18  -14 13 o 38.974  18.945  -9.6588   5.6485  -6.5037   9.3570  -11.4678  7.0850  60.326  27.788  44.219  21.430  16.10636       35.09092 
1 1 1 18  -14 14 o 472.063 19.330  274.716   21.983  278.468   29.024  269.666   33.667  471.623 25.586  460.692 30.440  10.93085       39.76538 
1 1 1 18  -14 15 o 253.174 16.388  78.840    9.9627  81.573    16.667  77.321    12.427  253.296 27.707  249.291 20.839  4.004868       34.66874 
1 1 1 18  -14 16 o 128.594 31.278  21.896    9.6160  21.896    9.6160  0.0000    0.0000  128.594 31.278  ?       ?       0.000000       31.27802 
1 1 1 18  -14 17 o 418.403 19.688  216.921   19.832  205.458   23.936  242.019   35.419  404.233 24.644  430.990 34.323  -26.75720      42.25412 
1 1 1 18  -14 18 o 158.288 22.803  31.874    8.4630  9.4598    10.370  76.575    14.645  93.117  34.597  245.590 25.050  -152.4723      42.71336 
1 1 1 18  -14 19 f 505.515 32.633  333.609   39.613  0.0000    0.0000  333.609   39.613  ?       ?       505.515 32.633  0.000000       32.63254 
1 1 1 18  -14 20 o 262.411 15.995  85.110    10.085  54.316    16.505  103.459   12.740  200.180 35.448  288.357 18.397  -88.17690      39.93768 
1 1 1 18  -14 21 o 70.115  25.679  5.2917    5.6782  2.5749    6.2973  17.107    13.133  64.035  26.022  113.759 39.321  -49.72427      47.15199 
1 1 1 18  -14 22 o 78.840  28.561  7.0719    6.9967  7.0719    6.9967  0.0000    0.0000  78.840  28.561  ?       ?       0.000000       28.56081 
1 1 1 18  -14 23 o 152.188 23.688  30.071    8.4204  15.865    10.985  50.310    13.112  108.401 35.974  194.822 28.739  -86.42049      46.04403 
1 1 1 18  -14 24 o 67.009  26.810  3.5162    6.5712  -3.6312   7.5746  25.258    13.211  55.990  25.492  132.085 38.847  -76.09541      46.46407 
1 1 1 18  -14 25 o 92.684  37.199  8.4360    12.692  0.0000    0.0000  8.4360    12.692  ?       ?       92.684  37.199  0.000000       37.19910 
1 1 1 18  -13 0  o 149.488 19.147  27.838    6.7516  38.596    10.142  19.275    9.0479  174.870 24.710  121.525 30.804  53.34522       39.49001 
1 1 1 18  -13 1  o 384.940 17.600  181.622   16.313  194.565   23.416  169.415   22.740  395.619 24.639  368.586 25.716  27.03271       35.61454 
1 1 1 18  -13 2  o 103.724 31.942  13.616    8.7837  13.616    8.7837  0.0000    0.0000  103.724 31.942  ?       ?       0.000000       31.94244 
1 1 1 18  -13 3  o 64.468  24.152  3.9140    5.0745  9.6626    8.4218  0.6373    6.3583  91.280  31.491  60.366  25.474  30.91404       40.50441 
1 1 1 18  -13 4  o 112.879 24.570  16.333    6.5051  18.606    9.4149  14.257    8.9985  119.622 31.983  105.974 32.273  13.64776       45.43656 
1 1 1 18  -13 5  f 73.075  29.420  3.3312    7.9651  0.0000    0.0000  3.3312    7.9651  ?       ?       73.075  29.420  0.000000       29.42026 
1 1 1 18  -13 6  o 138.942 19.866  24.120    6.4745  25.833    9.3786  22.561    8.9491  141.712 28.403  132.144 28.861  9.567108       40.49314 
1 1 1 18  -13 7  o 78.265  25.437  7.3716    5.5036  9.7649    8.2977  5.4917    7.3540  91.400  31.268  76.726  29.004  14.67355       42.64854 
1 1 1 18  -13 8  f 289.101 23.248  103.712   16.089  88.702    19.726  133.547   27.810  264.171 31.552  322.401 36.363  -58.23038      48.14386 
1 1 1 18  -13 9  o 48.614  23.332  -11.1101  7.9208  -11.1101  7.9208  0.0000    0.0000  48.614  23.332  ?       ?       0.000000       23.33157 
1 1 1 18  -13 10 o 158.692 18.455  31.235    6.9388  32.810    9.1737  29.128    10.608  161.185 24.331  149.974 30.340  11.21095       38.89112 
1 1 1 18  -13 11 o 242.275 15.387  71.871    8.9536  77.691    11.106  61.067    15.133  251.175 18.444  219.089 29.347  32.08606       34.66177 
1 1 1 18  -13 12 o 222.342 22.465  61.622    11.894  0.0000    0.0000  61.622    11.894  ?       ?       222.342 22.465  0.000000       22.46485 
1 1 1 18  -13 13 o 216.824 17.248  57.898    8.9542  54.652    11.570  62.746    14.139  208.899 23.339  222.780 26.828  -13.88098      35.55939 
1 1 1 18  -13 14 o 277.976 14.076  94.428    9.4157  99.621    12.443  87.469    14.403  284.384 18.219  264.901 22.741  19.48294       29.13890 
1 1 1 18  -13 15 o 378.053 32.971  183.497   29.792  183.497   29.792  0.0000    0.0000  378.053 32.971  ?       ?       0.000000       32.97125 
1 1 1 18  -13 16 o 281.139 19.981  97.996    13.474  108.878   18.909  86.771    19.204  293.316 27.005  259.545 31.277  33.77087       41.32219 
1 1 1 18  -13 17 o 49.101  22.122  -2.5452   5.5280  -3.4770   7.3894  -1.3611   8.3304  56.349  25.465  64.022  28.089  -7.673225      37.91414 
1 1 1 18  -13 18 o 220.169 29.444  62.673    15.259  0.0000    0.0000  62.673    15.259  ?       ?       220.169 29.444  0.000000       29.44384 
1 1 1 18  -13 19 o 271.854 15.824  91.069    10.341  59.828    17.193  108.773   12.943  211.703 34.851  296.245 18.185  -84.54190      39.31027 
1 1 1 18  -13 20 o 182.962 19.019  41.932    8.2784  29.268    11.884  53.870    11.539  146.702 34.189  205.715 23.664  -59.01338      41.57973 
1 1 1 18  -13 21 o 106.322 28.851  15.093    7.5928  15.093    7.5928  0.0000    0.0000  106.322 28.851  ?       ?       0.000000       28.85081 
1 1 1 18  -13 22 o 49.698  22.020  -1.3675   5.2396  -1.1199   5.8447  -2.3809   11.825  53.206  23.429  73.586  32.814  -20.38034      40.31999 
1 1 1 18  -13 23 f 82.950  27.943  8.5986    6.6242  4.7004    7.9100  17.752    12.121  74.441  29.536  113.942 37.787  -39.50085      47.96061 
1 1 1 18  -13 24 o 135.869 39.583  26.854    13.773  0.0000    0.0000  26.854    13.773  ?       ?       135.869 39.583  0.000000       39.58305 
1 1 1 18  -13 25 o 190.679 20.787  46.469    9.4143  38.046    10.072  104.717   26.486  170.096 25.296  267.362 42.451  -97.26659      49.41607 
1 1 1 18  -12 0  o 377.348 19.487  174.952   17.693  179.397   22.951  168.441   27.776  379.926 25.163  364.960 31.843  14.96561       40.58549 
1 1 1 18  -12 1  o 136.323 30.228  24.073    9.6874  24.073    9.6874  0.0000    0.0000  136.323 30.228  ?       ?       0.000000       30.22755 
1 1 1 18  -12 2  o 283.587 15.007  98.164    10.238  124.027   14.807  74.475    14.171  317.744 19.395  244.569 24.323  73.17445       31.10900 
1 1 1 18  -12 3  o 223.248 15.214  60.944    8.1512  59.333    11.676  62.475    11.385  218.623 22.439  224.707 21.238  -6.083542      30.89624 
1 1 1 18  -12 4  o 224.863 21.732  62.616    11.651  0.0000    0.0000  62.616    11.651  ?       ?       224.863 21.732  0.000000       21.73192 
1 1 1 18  -12 5  o 356.421 19.108  155.770   16.382  157.127   21.067  153.694   26.054  356.152 24.653  349.567 31.200  6.584625       39.76453 
1 1 1 18  -12 6  o 415.723 20.565  212.263   20.576  219.900   26.441  200.538   32.765  420.953 26.146  397.951 34.442  23.00183       43.24197 
1 1 1 18  -12 7  o 272.519 17.347  90.975    11.354  82.951    14.621  103.162   18.019  258.522 23.689  287.686 26.232  -29.16370      35.34520 
1 1 1 18  -12 8  o 145.694 23.996  26.806    8.1467  26.806    8.1467  0.0000    0.0000  145.694 23.996  ?       ?       0.000000       23.99593 
1 1 1 18  -12 9  o 259.470 15.106  82.241    9.4219  95.918    13.725  70.052    12.957  278.953 20.524  237.525 22.878  41.42769       30.73475 
1 1 1 18  -12 10 o 355.542 17.195  154.708   14.716  129.079   20.512  181.888   21.124  321.542 26.663  383.605 22.913  -62.06247      35.15592 
1 1 1 18  -12 11 o 283.827 28.056  101.247   18.973  0.0000    0.0000  101.247   18.973  ?       ?       283.827 28.056  0.000000       28.05598 
1 1 1 18  -12 12 o 241.841 13.901  71.416    8.0823  58.926    12.316  80.863    10.712  217.085 23.894  256.592 17.394  -39.50761      29.55477 
1 1 1 18  -12 13 o 119.554 22.715  18.204    6.3167  28.545    8.5970  6.0696    9.3123  149.943 24.601  83.566  32.373  66.37722       40.65993 
1 1 1 18  -12 14 f 148.483 25.936  28.184    8.9592  28.184    8.9592  0.0000    0.0000  148.483 25.936  ?       ?       0.000000       25.93587 
1 1 1 18  -12 15 o 457.666 20.186  258.481   22.249  261.328   39.315  257.140   26.987  449.261 36.563  454.020 24.714  -4.758850      44.13221 
1 1 1 18  -12 16 o 160.220 18.838  31.981    7.1476  31.739    9.0086  32.392    11.743  157.992 24.403  157.051 32.057  0.9419556      40.28843 
1 1 1 18  -12 17 o 265.978 22.916  88.560    14.572  0.0000    0.0000  88.560    14.572  ?       ?       265.978 22.916  0.000000       22.91605 
1 1 1 18  -12 18 o 249.800 16.369  76.890    9.8177  64.147    11.701  107.198   18.045  226.293 21.683  290.955 25.962  -64.66225      33.82528 
1 1 1 18  -12 19 o 411.119 19.946  209.950   19.738  109.876   30.757  280.017   25.736  279.116 47.333  473.069 22.599  -193.9529      52.45110 
1 1 1 18  -12 20 o 40.865  19.922  -11.1395  6.3718  -11.1395  6.3718  0.0000    0.0000  40.865  19.922  ?       ?       0.000000       19.92151 
1 1 1 18  -12 21 o 132.977 22.540  22.760    6.9780  11.694    8.2330  50.986    13.149  95.405  31.118  197.542 28.385  -102.1364      42.11961 
1 1 1 18  -12 22 o 201.898 18.708  51.123    9.0152  28.006    11.095  96.051    15.467  143.176 32.802  274.533 23.564  -131.3562      40.38868 
1 1 1 18  -12 23 o 199.277 28.213  52.326    13.194  0.0000    0.0000  52.326    13.194  ?       ?       199.277 28.213  0.000000       28.21317 
1 1 1 18  -12 24 o 354.126 18.491  157.128   15.754  146.461   21.254  170.132   23.468  335.537 26.451  361.103 27.118  -25.56546      37.88205 
1 1 1 18  -12 25 o 165.845 21.952  35.492    8.5736  27.717    10.481  51.221    14.907  141.595 31.474  192.574 33.266  -50.97896      45.79585 
1 1 1 18  -12 26 o 78.402  26.306  7.7592    5.8711  7.7592    5.8711  0.0000    0.0000  78.402  26.306  ?       ?       0.000000       26.30585 
1 1 1 18  -11 0  o 83.756  30.286  7.4262    7.8630  7.4262    7.8630  0.0000    0.0000  83.756  30.286  ?       ?       0.000000       30.28620 
1 1 1 18  -11 1  o 387.809 19.621  184.408   18.311  188.664   20.409  166.841   41.467  391.606 21.671  354.336 49.850  37.26923       54.35643 
1 1 1 18  -11 2  o 261.876 14.728  83.642    9.2738  119.688   13.199  48.500    13.033  312.795 17.549  195.963 28.372  116.8323       33.36090 
1 1 1 18  -11 3  o 403.808 19.831  199.837   19.274  195.751   30.796  202.468   24.713  394.655 32.613  404.522 25.433  -9.867126      41.35763 
1 1 1 18  -11 4  o 256.208 20.780  80.852    12.743  0.0000    0.0000  80.852    12.743  ?       ?       256.208 20.780  0.000000       20.78000 
1 1 1 18  -11 5  o 344.051 15.170  144.226   12.570  154.653   16.927  131.405   18.768  355.152 19.820  326.075 24.010  29.07687       31.13345 
1 1 1 18  -11 6  o 213.872 13.255  55.740    6.8106  57.632    9.9507  54.072    9.3415  216.380 19.249  209.664 18.649  6.716110       26.80157 
1 1 1 18  -11 7  o 166.052 24.849  34.659    9.6560  34.659    9.6560  0.0000    0.0000  166.052 24.849  ?       ?       0.000000       24.84915 
1 1 1 18  -11 8  o 137.529 18.577  23.499    6.0106  33.453    8.6932  14.382    8.3197  163.605 22.613  106.235 30.711  57.36989       38.13772 
1 1 1 18  -11 9  o 274.578 13.844  91.843    9.1477  92.055    12.107  91.561    13.965  273.946 18.413  272.449 21.403  1.496307       28.23304 
1 1 1 18  -11 10 o 103.162 26.891  13.665    6.7648  0.0000    0.0000  13.665    6.7648  ?       ?       103.162 26.891  0.000000       26.89121 
1 1 1 18  -11 11 o 197.589 16.269  47.914    7.6922  54.105    11.727  43.239    10.191  208.228 23.752  186.021 23.194  22.20670       33.19817 
1 1 1 18  -11 12 o 240.917 15.163  70.982    8.7747  75.581    12.500  66.515    12.321  247.153 21.152  231.418 22.329  15.73511       30.75706 
1 1 1 18  -11 13 o 511.513 40.584  339.780   49.707  339.780   49.707  0.0000    0.0000  511.513 40.584  ?       ?       0.000000       40.58402 
1 1 1 18  -11 14 o 188.644 18.918  44.073    8.4995  43.916    11.373  44.272    12.792  186.262 26.000  185.846 29.493  0.4160004      39.31721 
1 1 1 18  -11 15 o 134.280 18.806  22.544    5.9297  25.182    7.7971  18.925    9.1318  140.738 23.795  120.186 31.201  20.55145       39.23946 
1 1 1 18  -11 16 o 371.014 32.552  176.346   28.862  0.0000    0.0000  176.346   28.862  ?       ?       371.014 32.552  0.000000       32.55194 
1 1 1 18  -11 17 o 283.040 15.058  98.186    10.252  91.063    14.095  106.188   14.940  270.319 21.782  292.214 21.323  -21.89438      30.48174 
1 1 1 18  -11 18 o 451.410 21.981  253.671   23.883  245.612   38.254  258.818   30.573  432.420 36.998  451.621 28.181  -19.20102      46.50872 
1 1 1 18  -11 19 o 245.261 17.551  74.431    10.324  75.822    15.941  73.427    13.549  243.290 27.628  241.261 23.562  2.028595       36.31070 
1 1 1 18  -11 20 o 129.021 29.552  22.114    9.0069  22.114    9.0069  0.0000    0.0000  129.021 29.552  ?       ?       0.000000       29.55240 
1 1 1 18  -11 21 o 132.288 20.270  22.261    6.2676  11.531    7.4810  47.528    11.480  94.322  29.549  192.179 25.361  -97.85677      38.94032 
1 1 1 18  -11 22 o 197.452 25.349  50.372    11.805  0.0000    0.0000  50.372    11.805  ?       ?       197.452 25.349  0.000000       25.34870 
1 1 1 18  -11 23 o 180.670 21.481  41.611    9.1863  25.802    11.814  65.788    14.610  135.791 35.606  224.232 27.567  -88.44048      45.03041 
1 1 1 18  -11 24 o 153.502 19.251  29.923    6.9777  15.638    8.3250  63.655    12.793  107.121 30.644  221.965 24.268  -114.8439      39.08996 
1 1 1 18  -11 25 o 133.644 22.102  23.241    6.8821  11.708    8.4938  45.283    11.742  94.285  31.640  184.698 27.143  -90.41294      41.68742 
1 1 1 18  -11 26 o 129.210 25.487  22.292    7.6681  21.164    8.4106  27.851    18.665  124.428 28.598  134.485 46.855  -10.05716      54.89344 
1 1 1 18  -10 0  o 387.263 26.215  185.844   24.365  185.844   24.365  0.0000    0.0000  387.263 26.215  ?       ?       0.000000       26.21531 
1 1 1 18  -10 1  o 345.448 15.568  145.429   12.951  194.264   20.724  114.138   16.589  397.692 21.666  304.238 22.749  93.45404       31.41597 
1 1 1 18  -10 2  f 323.561 14.710  127.466   11.461  123.039   17.869  130.559   14.938  315.754 23.612  326.540 19.031  -10.78613      30.32697 
1 1 1 18  -10 3  o 272.523 18.657  90.997    12.201  0.0000    0.0000  90.997    12.201  ?       ?       272.523 18.657  0.000000       18.65664 
1 1 1 18  -10 4  o 135.301 18.554  22.727    5.9014  9.9080    9.9523  29.678    7.3288  95.470  34.129  154.622 20.109  -59.15214      39.61243 
1 1 1 18  -10 5  f 99.098  23.191  12.517    5.4495  8.3159    8.9902  14.957    6.8518  89.157  32.364  108.088 26.471  -18.93056      41.81091 
1 1 1 18  -10 6  o 517.724 40.359  341.104   50.046  341.104   50.046  0.0000    0.0000  517.724 40.359  ?       ?       0.000000       40.35850 
1 1 1 18  -10 7  o 149.260 18.138  27.549    6.4020  33.554    9.4834  22.521    8.6777  163.455 24.810  132.641 27.980  30.81430       37.39568 
1 1 1 18  -10 8  f 341.808 15.608  142.395   12.845  157.680   20.192  132.004   16.649  357.605 23.519  327.746 21.154  29.85870       31.63263 
1 1 1 18  -10 9  o 463.427 24.313  264.896   27.107  0.0000    0.0000  264.896   27.107  ?       ?       463.427 24.313  0.000000       24.31296 
1 1 1 18  -10 10 o 150.515 16.619  27.928    5.9387  35.466    8.2585  19.855    8.5459  168.990 20.672  124.102 29.041  44.88839       35.64729 
1 1 1 18  -10 11 o 349.910 18.276  149.946   15.385  150.046   24.633  149.883   19.701  345.982 29.780  348.190 23.575  -2.207764      37.98189 
1 1 1 18  -10 12 f 193.405 18.655  46.154    8.6026  45.051    9.4450  51.525    20.839  190.539 20.874  195.742 45.035  -5.203033      49.63695 
1 1 1 18  -10 13 o 274.693 20.828  93.192    13.710  93.192    13.710  0.0000    0.0000  274.693 20.828  ?       ?       0.000000       20.82846 
1 1 1 18  -10 14 o 277.620 16.939  94.541    11.299  92.580    14.112  98.045    18.861  273.373 21.557  278.819 28.416  -5.445892      35.66726 
1 1 1 18  -10 15 o 192.144 19.238  45.769    8.8042  65.607    17.921  39.457    10.108  224.963 34.061  176.840 24.320  48.12283       41.85178 
1 1 1 18  -10 16 o 284.622 21.696  100.637   14.796  0.0000    0.0000  100.637   14.796  ?       ?       284.622 21.696  0.000000       21.69612 
1 1 1 18  -10 17 o 215.886 16.403  57.392    8.4851  59.040    12.898  56.133    11.266  216.175 25.184  211.713 22.381  4.461349       33.69192 
1 1 1 18  -10 18 o 160.814 17.533  32.135    6.6969  28.709    9.9433  34.978    9.0599  148.423 28.788  166.170 23.216  -17.74728      36.98309 
1 1 1 18  -10 19 o 230.490 16.425  65.554    9.0800  65.554    9.0800  0.0000    0.0000  230.490 16.425  ?       ?       0.000000       16.42519 
1 1 1 18  -10 20 o 161.473 16.224  32.361    6.2391  25.245    7.4197  49.539    11.528  140.516 22.641  197.018 24.783  -56.50211      33.56819 
1 1 1 18  -10 21 f 306.719 17.128  116.506   12.633  85.551    19.766  137.884   16.426  254.031 33.009  331.924 20.599  -77.89328      38.90926 
1 1 1 18  -10 22 o 197.223 22.471  49.554    10.509  0.0000    0.0000  49.554    10.509  ?       ?       197.223 22.471  0.000000       22.47054 
1 1 1 18  -10 23 o 285.574 18.235  101.903   12.506  104.182   20.861  100.624   15.625  279.768 31.429  280.827 23.255  -1.059052      39.09706 
1 1 1 18  -10 24 o 88.370  22.661  10.286    4.8573  -2.6144   6.6344  25.189    7.1309  53.726  24.218  139.660 21.866  -85.93411      32.62878 
1 1 1 18  -10 25 o 135.305 29.782  25.074    9.4644  25.074    9.4644  0.0000    0.0000  135.305 29.782  ?       ?       0.000000       29.78198 
1 1 1 18  -10 26 o 135.061 20.193  23.509    6.3823  14.030    8.5151  35.662    9.6415  101.164 31.500  164.397 25.086  -63.23223      40.26853 
1 1 1 18  -9  0  o 298.096 14.936  108.240   10.714  111.270   15.023  105.102   15.286  300.996 20.801  292.241 21.823  8.755402       30.14843 
1 1 1 18  -9  1  o 398.014 17.741  193.330   17.004  196.002   24.151  190.702   23.946  398.566 25.228  393.072 25.369  5.494507       35.77789 
1 1 1 18  -9  2  o 345.715 24.813  147.489   20.572  0.0000    0.0000  147.489   20.572  ?       ?       345.715 24.813  0.000000       24.81272 
1 1 1 18  -9  3  o 258.727 16.897  81.784    10.497  74.788    13.669  91.841    16.388  246.009 23.292  272.329 25.212  -26.32054      34.32442 
1 1 1 18  -9  4  o 385.046 19.413  181.282   17.988  184.081   23.230  177.092   28.426  386.395 25.038  376.651 31.550  9.743988       40.27729 
1 1 1 18  -9  5  o 96.518  30.340  11.445    7.8800  11.445    7.8800  0.0000    0.0000  96.518  30.340  ?       ?       0.000000       30.33970 
1 1 1 18  -9  6  o 721.102 26.558  640.964   46.156  637.861   60.837  645.174   70.852  713.637 35.422  713.099 41.332  0.5382080      54.43372 
1 1 1 18  -9  7  o 132.473 18.449  21.789    5.7404  30.017    8.5859  15.137    7.7194  154.751 23.738  108.766 28.906  45.98493       37.40360 
1 1 1 18  -9  8  o 213.876 25.951  57.083    13.126  0.0000    0.0000  57.083    13.126  ?       ?       213.876 25.951  0.000000       25.95113 
1 1 1 18  -9  9  o 459.300 19.193  257.953   21.236  273.749   25.836  225.055   37.285  471.971 22.741  421.629 37.003  50.34225       43.43256 
1 1 1 18  -9  10 o 127.262 18.532  20.164    5.5268  19.330    8.4212  20.795    7.3250  122.541 28.932  127.970 24.603  -5.429008      37.97825 
1 1 1 18  -9  11 o 416.848 16.892  212.114   16.964  212.518   22.369  211.566   26.025  415.508 22.382  413.090 26.231  2.417664       34.48219 
1 1 1 18  -9  12 o 423.239 52.219  239.900   52.227  239.900   52.227  0.0000    0.0000  423.239 52.219  ?       ?       0.000000       52.21892 
1 1 1 18  -9  13 o 444.899 19.592  242.941   20.992  244.455   29.721  241.433   29.655  442.538 27.961  439.723 28.081  2.815247       39.62780 
1 1 1 18  -9  14 o 78.706  23.539  7.7507    4.8180  5.8990    6.9835  9.4326    6.6557  76.771  28.416  87.582  27.928  -10.81118      39.84241 
1 1 1 18  -9  15 o 114.446 26.668  16.946    7.2311  0.0000    0.0000  16.946    7.2311  ?       ?       114.446 26.668  0.000000       26.66757 
1 1 1 18  -9  16 o 158.857 14.640  31.036    5.5515  30.568    6.6378  32.127    10.127  156.943 17.835  158.171 27.518  -1.227417      32.79169 
1 1 1 18  -9  17 o 425.097 21.662  224.106   22.158  204.827   28.053  256.090   36.132  402.069 29.097  446.209 33.792  -44.13950      44.59308 
1 1 1 18  -9  18 o 116.657 21.837  17.384    5.9240  17.384    5.9240  0.0000    0.0000  116.657 21.837  ?       ?       0.000000       21.83671 
1 1 1 18  -9  19 o 287.734 16.591  102.000   11.476  88.544    17.864  111.457   14.975  262.793 28.618  299.095 20.870  -36.30139      35.41969 
1 1 1 18  -9  20 f 332.310 20.666  137.755   16.498  125.014   22.873  151.572   23.819  310.383 30.936  343.402 29.002  -33.01920      42.40420 
1 1 1 18  -9  21 o 298.731 29.537  115.893   21.024  0.0000    0.0000  115.893   21.024  ?       ?       298.731 29.537  0.000000       29.53703 
1 1 1 18  -9  22 o 212.827 15.607  56.109    7.9635  51.417    9.6288  66.266    14.167  202.030 20.004  226.305 26.426  -24.27507      33.14374 
1 1 1 18  -9  23 o 257.404 15.711  82.132    9.7171  48.203    14.770  108.022   12.902  187.881 33.806  294.016 18.267  -106.1353      38.42551 
1 1 1 18  -9  24 o 87.620  23.244  10.126    4.9973  10.126    4.9973  0.0000    0.0000  87.620  23.244  ?       ?       0.000000       23.24432 
1 1 1 18  -9  25 o 143.840 19.748  26.499    6.6769  16.268    9.1417  38.198    9.7751  108.317 32.431  170.818 24.395  -62.50130      40.58176 
1 1 1 18  -9  26 o 133.549 21.730  23.225    6.7657  19.318    8.5870  29.622    10.987  118.088 30.050  145.654 32.110  -27.56525      43.97770 
1 1 1 18  -8  0  o 555.322 25.388  379.590   33.948  371.344   54.235  384.902   43.529  540.377 41.899  555.757 32.586  -15.38062      53.07919 
1 1 1 18  -8  1  o 170.198 24.996  36.264    9.9650  0.0000    0.0000  36.264    9.9650  ?       ?       170.198 24.996  0.000000       24.99589 
1 1 1 18  -8  2  o 425.870 19.974  221.685   20.480  198.982   32.980  235.934   26.128  398.444 34.628  437.917 24.815  -39.47211      42.60120 
1 1 1 18  -8  3  f 615.691 25.071  465.768   37.188  476.167   52.830  455.556   52.357  617.083 35.613  603.243 36.115  13.84009       50.72070 
1 1 1 18  -8  4  o 369.656 24.291  168.151   21.558  168.151   21.558  0.0000    0.0000  369.656 24.291  ?       ?       0.000000       24.29144 
1 1 1 18  -8  5  f 371.834 21.668  169.489   19.367  174.222   27.937  165.111   26.871  373.980 31.227  364.140 30.856  9.840454       43.90051 
1 1 1 18  -8  6  o 393.528 17.427  188.805   16.515  182.904   29.256  191.565   20.008  382.890 31.939  395.514 21.030  -12.62369      38.24091 
1 1 1 18  -8  7  o 338.561 19.664  140.276   16.003  155.038   33.719  135.985   18.181  348.500 40.851  332.547 22.784  15.95325       46.77493 
1 1 1 18  -8  8  o 254.252 17.150  79.027    10.465  0.0000    0.0000  79.027    10.465  ?       ?       254.252 17.150  0.000000       17.14995 
1 1 1 18  -8  9  o 492.954 23.044  298.510   27.349  309.563   44.070  291.588   34.878  495.291 37.126  484.302 29.977  10.98944       47.71755 
1 1 1 18  -8  10 o 131.637 19.254  21.585    5.9380  22.059    7.9503  20.988    8.9300  131.655 25.936  127.704 29.551  3.950920       39.31814 
1 1 1 18  -8  11 o 239.518 25.607  71.472    14.578  71.472    14.578  0.0000    0.0000  239.518 25.607  ?       ?       0.000000       25.60711 
1 1 1 18  -8  12 o 113.050 20.606  16.122    5.4167  15.105    6.8855  17.773    8.7740  108.441 26.523  117.297 30.650  -8.856544      40.53288 
1 1 1 18  -8  13 o 166.616 16.436  34.167    6.5253  36.084    8.2298  30.922    10.708  170.415 20.409  155.138 29.672  15.27652       36.01275 
1 1 1 18  -8  14 o 368.804 24.450  168.883   21.646  0.0000    0.0000  168.883   21.646  ?       ?       368.804 24.450  0.000000       24.44952 
1 1 1 18  -8  15 o 127.266 16.153  20.084    4.8515  20.219    6.7588  19.941    6.9680  126.086 23.053  124.971 23.967  1.114258       33.25414 
1 1 1 18  -8  16 o 129.238 18.134  20.863    5.5025  5.8161    7.9063  34.998    7.6629  78.908  30.016  167.718 19.275  -88.81078      35.67207 
1 1 1 18  -8  17 o 323.191 29.070  132.598   22.440  132.598   22.440  0.0000    0.0000  323.191 29.070  ?       ?       0.000000       29.06961 
1 1 1 18  -8  18 o 188.232 14.585  43.540    6.5763  47.655    9.1835  39.208    9.4217  195.603 19.716  176.339 22.654  19.26355       30.03160 
1 1 1 18  -8  19 o 116.743 16.091  17.018    4.4147  26.768    5.7592  3.1267    6.8743  146.773 16.541  68.106  27.362  78.66711       31.97324 
1 1 1 18  -8  20 f 122.077 29.961  19.818    8.7634  0.0000    0.0000  19.818    8.7634  ?       ?       122.077 29.961  0.000000       29.96133 
1 1 1 18  -8  21 o 329.934 17.721  134.967   14.064  131.606   22.298  137.187   18.123  318.641 29.314  329.760 22.906  -11.11902      37.20243 
1 1 1 18  -8  22 o 46.500  20.192  -0.4255   4.2096  -1.4866   5.2800  1.4257    6.9740  49.682  22.054  63.738  26.775  -14.05654      34.68826 
1 1 1 18  -8  23 o 168.490 19.128  35.867    7.6434  35.867    7.6434  0.0000    0.0000  168.490 19.128  ?       ?       0.000000       19.12825 
1 1 1 18  -8  24 o 143.432 15.463  25.718    5.2701  16.658    7.7670  33.448    7.1744  110.776 28.784  162.629 18.607  -51.85223      34.27450 
1 1 1 18  -8  25 o 156.654 19.716  31.365    7.2917  28.049    9.5672  35.960    11.263  143.833 28.559  162.601 29.789  -18.76784      41.26778 
1 1 1 18  -8  26 o 205.858 29.645  57.365    14.309  0.0000    0.0000  57.365    14.309  ?       ?       205.858 29.645  0.000000       29.64468 
1 1 1 18  -7  0  o 447.856 27.800  247.768   29.910  0.0000    0.0000  247.768   29.910  ?       ?       447.856 27.800  0.000000       27.79990 
1 1 1 18  -7  1  o 148.216 16.686  27.031    5.8672  28.528    7.5950  24.815    9.2397  151.438 21.367  139.580 28.387  11.85806       35.52954 
1 1 1 18  -7  2  o 229.349 13.666  64.007    7.5328  64.898    9.7861  62.711    11.800  230.322 17.736  225.583 21.945  4.739273       28.21576 
1 1 1 18  -7  3  o 220.831 11.819  59.233    6.2781  63.005    9.0557  55.741    8.7115  227.107 16.632  213.475 17.045  13.63203       23.81435 
1 1 1 18  -7  4  o 134.381 22.767  22.659    7.1228  22.659    7.1228  0.0000    0.0000  134.381 22.767  ?       ?       0.000000       22.76689 
1 1 1 18  -7  5  o 298.882 13.823  108.567   9.9475  120.537   15.281  99.763    13.104  313.782 20.280  285.580 19.117  28.20190       27.87012 
1 1 1 18  -7  6  o 542.764 22.076  360.540   28.867  372.545   40.837  348.551   40.810  548.145 30.985  529.648 32.066  18.49719       44.59012 
1 1 1 18  -7  7  o 422.323 22.114  218.602   22.469  0.0000    0.0000  218.602   22.469  ?       ?       422.323 22.114  0.000000       22.11421 
1 1 1 18  -7  8  o 344.941 14.421  144.681   11.983  154.330   18.695  137.953   15.611  354.613 21.945  335.829 19.337  18.78403       29.24867 
1 1 1 18  -7  9  o 322.772 15.769  126.939   12.251  143.007   17.634  111.951   17.032  341.316 21.509  301.291 23.603  40.02484       31.93375 
1 1 1 18  -7  10 o 202.275 26.131  51.170    12.463  51.170    12.463  0.0000    0.0000  202.275 26.131  ?       ?       0.000000       26.13135 
1 1 1 18  -7  11 o 129.393 17.382  20.757    5.2927  9.7855    7.5479  31.370    7.4237  90.507  29.811  159.058 19.757  -68.55039      35.76367 
1 1 1 18  -7  12 o 112.006 21.416  15.872    5.5800  14.681    8.5055  16.772    7.3934  107.301 31.061  114.232 27.201  -6.931282      41.28786 
1 1 1 18  -7  13 o 232.624 21.258  66.925    11.807  0.0000    0.0000  66.925    11.807  ?       ?       232.624 21.258  0.000000       21.25807 
1 1 1 18  -7  14 o 226.396 15.668  62.769    8.5111  68.936    10.920  53.227    13.584  236.463 19.296  205.020 28.190  31.44356       34.16185 
1 1 1 18  -7  15 o 296.452 15.705  107.532   11.200  110.229   12.380  95.371    26.288  299.764 17.179  268.397 41.940  31.36728       45.32217 
1 1 1 18  -7  16 o 67.331  24.868  4.5271    5.3434  4.5271    5.3434  0.0000    0.0000  67.331  24.868  ?       ?       0.000000       24.86802 
1 1 1 18  -7  17 o 255.811 21.018  81.329    12.866  70.047    15.542  105.893   22.933  234.660 27.985  286.062 33.862  -51.40152      43.92936 
1 1 1 18  -7  18 o 78.153  22.413  7.7720    4.4481  9.8316    6.7375  6.1806    5.9223  88.592  28.081  74.435  26.357  14.15736       38.51255 
1 1 1 18  -7  19 f 87.351  28.754  9.4190    7.0223  0.0000    0.0000  9.4190    7.0223  ?       ?       87.351  28.754  0.000000       28.75365 
1 1 1 18  -7  20 o 153.656 15.793  29.286    5.7754  31.114    7.2674  26.153    9.5144  157.347 19.552  140.865 28.945  16.48207       34.93007 
1 1 1 18  -7  21 o 316.121 20.070  124.886   15.238  108.283   21.208  142.608   21.911  287.563 31.039  333.057 27.494  -45.49426      41.46479 
1 1 1 18  -7  22 o 560.387 36.733  425.104   49.423  418.211   60.450  439.001   85.831  537.788 47.032  497.356 73.710  40.43192       87.43678 
1 1 1 18  -7  23 o 112.790 32.995  17.445    9.5526  17.445    9.5526  0.0000    0.0000  112.790 32.995  ?       ?       0.000000       32.99519 
1 1 1 18  -7  24 o 56.175  23.469  1.2372    5.3135  0.0005    6.2740  4.3742    9.9923  57.324  24.771  79.086  32.533  -21.76240      40.89018 
1 1 1 18  -7  25 o 133.622 39.494  26.356    13.627  0.0000    0.0000  26.356    13.627  ?       ?       133.622 39.494  0.000000       39.49366 
1 1 1 18  -7  26 o 132.222 38.694  25.859    13.135  0.0000    0.0000  25.859    13.135  ?       ?       132.222 38.694  0.000000       38.69361 
1 1 1 18  -6  0  o 573.675 23.280  403.001   32.176  406.316   38.994  395.929   56.955  574.128 28.219  559.468 42.485  14.66010       51.00301 
1 1 1 18  -6  1  o 278.442 14.550  94.299    9.7466  90.384    11.854  102.469   17.125  272.009 18.155  288.281 24.848  -16.27234      30.77365 
1 1 1 18  -6  2  o 303.553 13.580  111.918   9.9266  109.180   13.069  115.652   15.262  299.077 18.186  307.356 20.688  -8.279175      27.54465 
1 1 1 18  -6  3  o 162.598 16.584  32.440    6.4190  32.440    6.4190  0.0000    0.0000  162.598 16.584  ?       ?       0.000000       16.58411 
1 1 1 18  -6  4  o 640.088 25.370  502.624   39.127  458.818   55.118  547.121   55.552  605.556 37.891  663.238 34.815  -57.68219      51.45749 
1 1 1 18  -6  5  o 44.803  20.226  -2.4560   4.6476  -1.8157   6.7645  -3.0284   6.3963  57.230  25.203  53.110  23.874  4.119389       34.71550 
1 1 1 18  -6  6  o 503.249 30.210  313.458   36.535  0.0000    0.0000  313.458   36.535  ?       ?       503.249 30.210  0.000000       30.21037 
1 1 1 18  -6  7  o 320.375 13.910  124.727   10.733  126.748   16.590  123.272   14.075  321.498 21.498  317.701 18.430  3.796844       28.31657 
1 1 1 18  -6  8  o 159.371 13.470  31.021    5.1343  31.939    6.9061  29.888    7.6768  160.991 18.081  155.094 21.045  5.897659       27.74532 
1 1 1 18  -6  9  o 421.599 25.812  219.260   26.147  219.260   26.147  0.0000    0.0000  421.599 25.812  ?       ?       0.000000       25.81249 
1 1 1 18  -6  10 o 375.786 17.049  172.252   15.427  163.725   21.822  180.772   21.813  364.179 24.971  383.161 23.697  -18.98248      34.42490 
1 1 1 18  -6  11 o 438.811 21.130  236.177   22.320  242.710   36.124  232.143   28.386  439.250 34.338  432.756 27.309  6.494019       43.87314 
1 1 1 18  -6  12 o 326.550 18.697  130.629   14.678  0.0000    0.0000  130.629   14.678  ?       ?       326.550 18.697  0.000000       18.69669 
1 1 1 18  -6  13 o 319.136 17.085  124.586   13.116  135.717   16.780  107.104   21.028  332.020 21.042  291.651 30.306  40.36902       36.89453 
1 1 1 18  -6  14 o 91.629  21.572  10.726    4.6925  13.696    6.1318  6.5286    7.2897  103.246 24.892  79.546  29.102  23.69997       38.29565 
1 1 1 18  -6  15 o 87.456  28.472  9.3128    6.8939  5.0112    10.589  12.477    9.0823  84.788  33.996  100.462 32.678  -15.67386      47.15482 
1 1 1 18  -6  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -6  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -6  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -6  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -6  20 o 78.352  25.330  7.6067    5.4618  3.7730    6.5023  16.793    10.066  68.358  26.886  112.393 34.114  -44.03464      43.43494 
1 1 1 18  -6  21 o 107.081 23.860  14.986    6.0103  15.857    6.9583  12.428    11.927  109.510 26.589  102.021 37.241  7.489395       45.75875 
1 1 1 18  -6  22 o 342.340 30.668  154.249   25.078  154.249   25.078  0.0000    0.0000  342.340 30.668  ?       ?       0.000000       30.66778 
1 1 1 18  -6  23 o 43.202  18.886  -0.5919   3.7355  -5.1107   4.3629  11.818    7.2303  37.509  17.810  94.434  28.962  -56.92437      34.00028 
1 1 1 18  -6  24 o 187.084 27.861  46.479    12.201  0.0000    0.0000  46.479    12.201  ?       ?       187.084 27.861  0.000000       27.86149 
1 1 1 18  -6  25 o 158.819 18.215  32.011    6.8580  35.210    9.2526  28.111    10.216  163.825 24.115  142.704 30.573  21.12036       38.93904 
1 1 1 18  -6  26 o 200.872 15.146  50.357    7.2908  46.778    8.9024  57.648    12.706  191.505 19.528  208.902 25.736  -17.39632      32.30610 
1 1 1 18  -5  0  o 128.695 17.749  20.504    5.3680  16.533    7.4743  24.734    7.7145  113.845 27.505  140.440 23.588  -26.59458      36.23405 
1 1 1 18  -5  1  o 204.368 13.512  50.837    6.6293  56.350    9.7839  46.157    9.0139  214.376 19.104  193.779 19.534  20.59668       27.32279 
1 1 1 18  -5  2  o 475.178 24.116  276.679   27.575  276.679   27.575  0.0000    0.0000  475.178 24.116  ?       ?       0.000000       24.11559 
1 1 1 18  -5  3  o 344.141 15.550  144.002   12.886  153.820   18.124  133.965   18.325  354.612 21.267  330.442 23.117  24.16995       31.41129 
1 1 1 18  -5  4  o 527.057 23.684  340.115   30.059  356.692   38.499  314.230   48.110  537.599 29.779  499.968 40.196  37.63116       50.02540 
1 1 1 18  -5  5  o 660.928 48.928  558.156   77.518  0.0000    0.0000  558.156   77.518  ?       ?       660.928 48.928  0.000000       48.92840 
1 1 1 18  -5  6  o 307.107 14.693  114.677   10.862  132.413   15.548  97.767    15.181  329.157 19.655  282.080 22.478  47.07727       29.85943 
1 1 1 18  -5  7  o 188.691 15.470  43.512    6.9855  41.318    9.1578  46.565    10.803  182.849 21.134  193.739 23.582  -10.88988      31.66576 
1 1 1 18  -5  8  o 133.890 22.226  22.474    6.9326  22.474    6.9326  0.0000    0.0000  133.890 22.226  ?       ?       0.000000       22.22590 
1 1 1 18  -5  9  o 539.380 27.446  359.201   35.623  364.945   40.806  340.804   73.032  541.870 31.326  503.820 61.302  38.04941       68.84267 
1 1 1 18  -5  10 o 450.465 18.932  247.904   20.543  239.162   36.568  251.934   24.832  436.207 35.018  452.917 22.783  -16.71036      41.77669 
1 1 1 18  -5  11 o 313.050 16.232  119.570   12.226  127.134   19.663  114.804   15.609  320.340 25.639  305.555 21.293  14.78522       33.32831 
1 1 1 18  -5  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -5  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -5  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -5  15 o 317.121 21.539  124.420   16.392  124.420   16.392  0.0000    0.0000  317.121 21.539  ?       ?       0.000000       21.53869 
1 1 1 18  -5  16 o 381.948 19.370  179.780   17.803  190.583   28.649  172.984   22.722  387.304 30.895  371.887 25.462  15.41699       40.03489 
1 1 1 18  -5  17 o 253.099 14.997  78.523    9.1228  79.392    14.748  77.984    11.611  251.321 24.622  250.979 19.311  0.3424835      31.29106 
1 1 1 18  -5  18 o 101.560 26.947  13.439    6.7156  0.0000    0.0000  13.439    6.7156  ?       ?       101.560 26.947  0.000000       26.94747 
1 1 1 18  -5  19 o 153.167 15.654  29.054    5.7072  33.047    7.5160  23.616    8.7709  162.368 19.568  134.272 27.966  28.09595       34.13243 
1 1 1 18  -5  20 o 322.645 19.920  129.721   15.441  128.753   21.773  130.699   21.901  316.119 28.847  318.556 28.787  -2.436768      40.75367 
1 1 1 18  -5  21 o 38.109  18.132  -5.5794   4.5685  -5.5794   4.5685  0.0000    0.0000  38.109  18.132  ?       ?       0.000000       18.13223 
1 1 1 18  -5  22 f 186.623 14.430  43.084    6.4512  43.536    7.9842  42.233    10.949  186.386 17.966  180.089 25.930  6.296906       31.54564 
1 1 1 18  -5  23 o 84.824  21.893  9.4370    4.5136  6.5436    5.6152  14.720    7.5874  73.976  25.704  104.355 29.051  -30.37885      38.78988 
1 1 1 18  -5  24 o 294.611 22.840  111.315   16.118  0.0000    0.0000  111.315   16.118  ?       ?       294.611 22.840  0.000000       22.84003 
1 1 1 18  -5  25 o 59.449  22.450  3.5311    4.4037  0.5194    5.6799  8.0697    6.9725  55.680  23.807  80.944  28.604  -25.26442      37.21524 
1 1 1 18  -5  26 o 259.566 18.534  85.219    11.538  86.704    16.007  83.613    16.646  256.119 26.258  249.974 28.066  6.145050       38.43459 
1 1 1 18  -4  0  o 851.599 37.711  903.518   77.341  881.762   99.321  937.032   123.272 831.847 49.682  846.798 60.701  -14.95111      78.44061 
1 1 1 18  -4  1  o 713.435 41.173  638.115   70.615  638.115   70.615  0.0000    0.0000  713.435 41.173  ?       ?       0.000000       41.17305 
1 1 1 18  -4  2  o 391.870 15.675  186.612   14.800  187.557   19.463  185.316   22.790  391.909 20.643  388.668 24.410  3.240753       31.96892 
1 1 1 18  -4  3  o 553.204 22.694  374.023   30.245  369.046   42.660  379.052   42.887  545.992 32.511  553.484 32.235  -7.491638      45.78226 
1 1 1 18  -4  4  o 409.180 32.053  207.714   31.411  0.0000    0.0000  207.714   31.411  ?       ?       409.180 32.053  0.000000       32.05260 
1 1 1 18  -4  5  o 773.046 30.411  737.052   56.647  757.133   68.886  695.115   99.550  779.768 36.695  731.686 56.800  48.08130       67.62222 
1 1 1 18  -4  6  o 332.526 14.048  134.309   11.252  137.216   17.439  132.236   14.728  334.687 21.700  329.173 18.608  5.514160       28.58590 
1 1 1 18  -4  7  o 97.393  18.691  11.926    4.2351  9.1636    5.9620  14.740    6.0171  86.214  26.272  107.727 23.774  -21.51331      35.43206 
1 1 1 18  -4  8  o 179.697 25.465  40.359    10.739  40.359    10.739  0.0000    0.0000  179.697 25.465  ?       ?       0.000000       25.46535 
1 1 1 18  -4  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -4  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -4  11 o 238.618 24.430  70.684    13.875  0.0000    0.0000  70.684    13.875  ?       ?       238.618 24.430  0.000000       24.42988 
1 1 1 18  -4  12 o 600.326 23.997  444.057   34.709  448.608   49.023  439.483   49.150  597.251 34.141  590.801 34.611  6.450500       48.61575 
1 1 1 18  -4  13 o 236.574 14.960  68.376    8.5005  69.170    10.719  67.031    13.954  237.118 18.881  231.659 25.364  5.458878       31.61942 
1 1 1 18  -4  14 o 328.322 21.757  133.152   17.148  133.152   17.148  0.0000    0.0000  328.322 21.757  ?       ?       0.000000       21.75661 
1 1 1 18  -4  15 o 126.756 16.574  19.954    4.9505  22.645    7.9520  18.252    6.3259  132.913 25.711  119.722 22.717  13.19163       34.30927 
1 1 1 18  -4  16 o 99.996  18.675  12.659    4.3426  9.5427    6.9644  14.641    5.5547  88.135  28.611  106.936 22.241  -18.80100      36.23947 
1 1 1 18  -4  17 o 513.692 31.289  336.609   38.620  0.0000    0.0000  336.609   38.620  ?       ?       513.692 31.289  0.000000       31.28948 
1 1 1 18  -4  18 o 56.096  20.350  3.2568    3.5536  2.1854    4.8364  4.5141    5.2390  57.526  23.006  66.724  24.627  -9.197105      33.70114 
1 1 1 18  -4  19 o 62.642  21.636  4.4796    3.9757  5.1643    5.7502  3.8526    5.5030  70.324  25.828  65.271  24.990  5.052078       35.93831 
1 1 1 18  -4  20 o 188.000 23.992  45.107    10.642  45.107    10.642  0.0000    0.0000  188.000 23.992  ?       ?       0.000000       23.99196 
1 1 1 18  -4  21 o 163.995 14.483  33.279    5.6753  38.368    7.3521  25.775    8.9274  175.199 17.621  139.717 27.446  35.48177       32.61572 
1 1 1 18  -4  22 o 159.395 17.188  31.857    6.5099  24.868    8.9587  39.676    9.4758  136.405 28.138  175.745 22.876  -39.34026      36.26378 
1 1 1 18  -4  23 o 172.121 19.939  37.654    8.1325  0.0000    0.0000  37.654    8.1325  ?       ?       172.121 19.939  0.000000       19.93921 
1 1 1 18  -4  24 o 305.183 16.921  116.413   12.418  106.712   15.432  134.240   20.919  288.526 22.327  319.216 27.409  -30.69073      35.35178 
1 1 1 18  -4  25 o 306.127 19.794  119.046   14.551  126.381   20.301  111.298   20.866  308.463 27.551  286.317 30.663  22.14621       41.22246 
1 1 1 18  -3  0  o 81.270  26.803  7.7391    6.1007  7.7391    6.1007  0.0000    0.0000  81.270  26.803  ?       ?       0.000000       26.80281 
1 1 1 18  -3  1  o 352.794 14.268  151.109   12.128  154.063   16.012  147.134   18.574  355.503 18.723  346.677 22.310  8.825958       29.12533 
1 1 1 18  -3  2  o 469.210 17.901  267.873   20.241  271.939   26.654  262.334   31.109  471.427 23.493  461.684 28.043  9.742493       36.58310 
1 1 1 18  -3  3  o 407.927 24.865  204.149   24.372  0.0000    0.0000  204.149   24.372  ?       ?       407.927 24.865  0.000000       24.86498 
1 1 1 18  -3  4  o 180.267 12.774  39.556    5.5235  30.642    7.6819  49.098    7.9477  157.299 20.733  200.428 16.573  -43.12926      26.54264 
1 1 1 18  -3  5  o 803.402 27.266  792.559   52.809  802.488   74.679  782.628   74.688  801.596 38.704  791.238 39.221  10.35718       55.10215 
1 1 1 18  -3  6  o 440.384 18.617  236.346   19.749  232.140   35.082  238.298   23.895  431.737 33.930  441.242 22.505  -9.505341      40.71535 
1 1 1 18  -3  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -3  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -3  9  o 190.589 14.896  44.374    6.7995  41.223    10.437  46.697    8.9622  181.801 24.396  194.780 19.312  -12.97981      31.11457 
1 1 1 18  -3  10 o 114.705 27.340  16.860    7.4634  0.0000    0.0000  16.860    7.4634  ?       ?       114.705 27.340  0.000000       27.33954 
1 1 1 18  -3  11 o 149.214 14.991  27.332    5.3272  31.442    6.9014  21.273    8.3796  159.555 18.244  128.849 27.758  30.70590       33.21663 
1 1 1 18  -3  12 o 165.762 14.300  33.641    5.6670  31.513    9.3575  34.874    7.1215  158.001 25.391  168.158 17.812  -10.15776      31.01608 
1 1 1 18  -3  13 o 236.624 24.220  69.734    13.641  69.734    13.641  0.0000    0.0000  236.624 24.220  ?       ?       0.000000       24.21959 
1 1 1 18  -3  14 o 233.310 16.493  66.767    9.2302  66.310    13.120  67.215    12.988  230.515 23.922  232.231 23.489  -1.715958      33.52566 
1 1 1 18  -3  15 o 335.286 17.700  138.033   14.277  129.114   18.002  153.153   23.438  322.247 23.296  348.888 28.063  -26.64093      36.47226 
1 1 1 18  -3  16 o 126.486 25.819  20.639    7.6171  0.0000    0.0000  20.639    7.6171  ?       ?       126.486 25.819  0.000000       25.81882 
1 1 1 18  -3  17 o 386.854 19.036  184.746   17.724  176.361   28.706  189.912   22.532  370.276 32.439  389.683 24.068  -19.40683      40.39215 
1 1 1 18  -3  18 o 370.085 21.490  170.580   19.118  186.184   27.158  155.252   26.917  381.458 29.724  346.187 32.589  35.27023       44.10894 
1 1 1 18  -3  19 o 194.733 18.725  47.283    8.6948  47.283    8.6948  0.0000    0.0000  194.733 18.725  ?       ?       0.000000       18.72489 
1 1 1 18  -3  20 o 272.933 17.884  92.507    11.719  100.833   16.747  84.516    16.406  281.408 24.907  256.359 26.908  25.04907       36.66575 
1 1 1 18  -3  21 o 286.591 15.866  101.614   10.935  90.121    17.485  108.995   14.013  263.239 27.939  294.886 19.799  -31.64746      34.24286 
1 1 1 18  -3  22 o 110.992 26.723  16.487    7.0746  0.0000    0.0000  16.487    7.0746  ?       ?       110.992 26.723  0.000000       26.72335 
1 1 1 18  -3  23 o 191.020 16.730  45.672    7.6373  43.904    10.482  47.672    11.151  183.786 24.212  191.335 24.716  -7.548569      34.59953 
1 1 1 18  -3  24 o 166.780 16.440  34.958    6.5335  36.956    8.6987  32.371    9.8964  169.090 21.817  155.225 27.410  13.86459       35.03233 
1 1 1 18  -3  25 o 147.531 24.858  28.915    8.5393  28.915    8.5393  0.0000    0.0000  147.531 24.858  ?       ?       0.000000       24.85751 
1 1 1 18  -2  0  o 814.346 34.976  821.656   68.603  840.196   76.361  744.070   156.208 821.192 38.625  723.588 91.459  97.60449       99.28054 
1 1 1 18  -2  1  o 216.120 12.843  56.766    6.6709  53.287    8.0368  64.472    11.961  208.960 16.054  228.992 21.903  -20.03276      27.15632 
1 1 1 18  -2  2  o 390.621 16.671  185.550   15.686  173.582   27.181  191.526   19.207  374.600 30.313  396.210 20.146  -21.61005      36.39701 
1 1 1 18  -2  3  o 797.426 31.245  784.024   60.035  751.012   103.681 800.675   73.636  762.396 56.737  801.766 38.151  -39.37030      68.37073 
1 1 1 18  -2  4  o 450.841 20.731  248.071   22.504  244.190   36.087  250.541   28.787  443.237 33.983  451.522 26.525  -8.285217      43.10978 
1 1 1 18  -2  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -2  6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -2  7  o 175.348 16.774  37.699    7.0144  33.080    9.9542  42.255    9.8860  162.234 26.316  184.635 22.652  -22.40161      34.72226 
1 1 1 18  -2  8  o 289.541 15.716  102.130   10.944  97.180    13.749  110.691   18.081  281.533 20.366  299.376 25.252  -17.84259      32.44137 
1 1 1 18  -2  9  o 745.704 36.568  697.424   65.633  0.0000    0.0000  697.424   65.633  ?       ?       745.704 36.568  0.000000       36.56821 
1 1 1 18  -2  10 o 380.779 16.884  176.844   15.483  191.306   27.845  170.372   18.628  391.978 29.644  372.742 20.782  19.23575       36.20321 
1 1 1 18  -2  11 o 54.095  20.623  2.5035    3.7372  0.6045    5.1704  4.5809    5.4079  54.931  23.063  68.061  25.038  -13.13054      34.04185 
1 1 1 18  -2  12 o 225.945 15.780  62.455    8.5538  62.455    8.5538  0.0000    0.0000  225.945 15.780  ?       ?       0.000000       15.78033 
1 1 1 18  -2  13 o 160.856 13.970  31.699    5.3715  32.229    6.8784  30.871    8.5994  161.445 17.951  156.657 23.458  4.787323       29.53816 
1 1 1 18  -2  14 o 307.681 16.191  115.869   11.985  108.423   19.573  120.336   15.159  293.624 27.947  312.389 20.208  -18.76447      34.48785 
1 1 1 18  -2  15 o 63.193  22.292  4.3632    4.2332  0.0000    0.0000  4.3632    4.2332  ?       ?       63.193  22.292  0.000000       22.29173 
1 1 1 18  -2  16 o 270.293 15.255  89.554    9.9142  89.073    12.445  90.390    16.402  268.331 19.340  267.891 25.675  0.4407654      32.14420 
1 1 1 18  -2  17 o 72.678  22.088  6.6096    4.2180  4.0216    6.3535  8.6491    5.6403  68.876  26.724  82.931  25.606  -14.05496      37.01186 
1 1 1 18  -2  18 o 155.217 15.929  29.852    5.8844  40.226    9.3496  23.047    7.5722  178.506 22.171  133.782 24.341  44.72462       32.92530 
1 1 1 18  -2  19 o 255.264 16.429  80.496    10.071  87.710    11.501  56.770    20.857  265.894 18.022  200.158 44.332  65.73637       47.85540 
1 1 1 18  -2  20 o 186.557 16.656  43.273    7.4230  50.240    10.396  36.027    10.602  199.076 21.997  165.977 27.415  33.09894       35.14945 
1 1 1 18  -2  21 o 165.085 17.730  34.194    6.9558  0.0000    0.0000  34.194    6.9558  ?       ?       165.085 17.730  0.000000       17.73011 
1 1 1 18  -2  22 o 61.686  20.222  4.6454    3.4749  7.0013    4.7910  2.0306    5.0473  74.336  23.694  57.319  23.296  17.01636       33.22767 
1 1 1 18  -2  23 o 377.859 22.260  182.318   20.216  195.127   28.524  169.389   28.657  381.072 31.279  351.508 34.201  29.56406       46.34754 
1 1 1 18  -2  24 o 177.038 17.682  39.636    7.4566  39.636    7.4566  0.0000    0.0000  177.038 17.682  ?       ?       0.000000       17.68235 
1 1 1 18  -2  25 o 52.313  20.412  2.3330    3.7229  2.4987    4.9867  2.1244    5.5956  58.048  23.310  59.330  24.369  -1.282192      33.72286 
1 1 1 18  -1  0  o 234.319 13.023  66.706    7.3381  69.919    10.142  63.175    10.630  239.282 17.682  227.076 19.582  12.20598       26.38353 
1 1 1 18  -1  1  o 165.004 13.000  33.179    5.1367  33.097    7.0841  33.270    7.4594  164.057 18.191  164.326 19.162  -0.2690735     26.42133 
1 1 1 18  -1  2  o 316.294 20.484  122.281   15.558  0.0000    0.0000  122.281   15.558  ?       ?       316.294 20.484  0.000000       20.48412 
1 1 1 18  -1  3  o 660.521 29.869  537.340   47.508  529.971   75.755  542.118   60.992  645.285 48.993  659.163 38.494  -13.87781      62.30702 
1 1 1 18  -1  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -1  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  -1  6  o 211.811 12.674  54.549    6.4515  59.452    11.417  52.250    7.8195  219.679 21.816  206.866 15.776  12.81288       26.92234 
1 1 1 18  -1  7  o 154.533 13.012  29.148    4.8095  19.751    6.5496  40.145    7.0852  125.308 22.476  181.046 16.387  -55.73805      27.81535 
1 1 1 18  -1  8  o 491.769 37.146  304.024   43.776  0.0000    0.0000  304.024   43.776  ?       ?       491.769 37.146  0.000000       37.14610 
1 1 1 18  -1  9  o 273.371 14.155  90.961    9.3103  90.439    13.028  91.506    13.310  271.469 20.020  273.002 20.340  -1.532654      28.53968 
1 1 1 18  -1  10 o 262.114 13.333  83.597    8.4096  88.643    11.621  78.049    12.186  269.070 17.992  251.928 20.204  17.14250       27.05421 
1 1 1 18  -1  11 o 255.211 15.399  79.522    9.4439  67.622    13.930  89.644    12.847  232.982 25.165  270.054 19.843  -37.07196      32.04697 
1 1 1 18  -1  12 o 214.733 15.708  56.450    8.0869  54.862    11.512  57.997    11.363  209.977 23.090  216.228 22.076  -6.251053      31.94509 
1 1 1 18  -1  13 f 198.831 11.982  48.168    5.7249  45.112    7.7936  51.750    8.4371  191.475 17.037  205.144 17.193  -13.66937      24.20503 
1 1 1 18  -1  14 o 135.781 23.975  23.452    7.5719  0.0000    0.0000  23.452    7.5719  ?       ?       135.781 23.975  0.000000       23.97481 
1 1 1 18  -1  15 o 204.812 13.855  51.352    6.8104  60.494    11.341  46.195    8.5173  220.310 21.599  193.131 18.493  27.17876       28.43406 
1 1 1 18  -1  16 o 76.760  19.952  7.5367    3.7309  3.5271    5.2391  11.662    5.3142  63.503  24.366  95.034  23.336  -31.53167      33.73804 
1 1 1 18  -1  17 o 77.100  21.271  7.6026    4.0880  7.8219    6.0626  7.4197    5.5358  80.391  26.726  78.002  25.521  2.388222       36.95471 
1 1 1 18  -1  18 o 230.418 24.304  67.288    13.316  67.288    13.316  0.0000    0.0000  230.418 24.304  ?       ?       0.000000       24.30375 
1 1 1 18  -1  19 f 83.588  19.631  9.0128    3.8935  7.2638    4.9266  11.923    6.3546  76.118  23.998  95.370  26.600  -19.25130      35.82522 
1 1 1 18  -1  20 f 334.343 29.579  145.875   23.630  0.0000    0.0000  145.875   23.630  ?       ?       334.343 29.579  0.000000       29.57927 
1 1 1 18  -1  21 o 135.177 16.728  22.965    5.3427  21.803    7.4273  24.212    7.6912  128.781 24.788  136.076 24.303  -7.294846      34.71492 
1 1 1 18  -1  22 o 116.225 18.155  17.228    4.9277  13.003    6.9333  21.540    7.0048  98.310  27.914  128.207 23.497  -29.89751      36.48679 
1 1 1 18  -1  23 o 158.770 18.530  32.014    6.9694  34.861    8.7330  27.020    11.566  163.844 22.686  137.744 34.778  26.09970       41.52330 
1 1 1 18  -1  24 o 172.907 19.163  38.161    7.8651  39.730    9.3073  34.242    14.709  174.682 22.599  151.072 39.787  23.60962       45.75696 
1 1 1 18  0   0  o 392.048 16.499  186.879   15.582  176.380   27.330  191.936   18.966  377.646 30.228  396.690 19.867  -19.04398      36.17204 
1 1 1 18  0   1  o 595.363 43.554  446.353   62.169  0.0000    0.0000  446.353   62.169  ?       ?       595.363 43.554  0.000000       43.55384 
1 1 1 18  0   2  o 879.062 34.891  957.414   73.901  955.508   89.889  961.390   129.811 872.560 42.802  856.316 63.237  16.24469       76.36018 
1 1 1 18  0   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  0   4  o 277.382 34.341  96.567    22.506  96.567    22.506  0.0000    0.0000  277.382 34.341  ?       ?       0.000000       34.34083 
1 1 1 18  0   5  o 103.171 16.831  13.260    4.0478  13.798    5.2322  12.457    6.3884  104.505 21.457  99.065  26.282  5.439728       33.92829 
1 1 1 18  0   6  o 134.041 13.346  21.993    4.2615  22.496    5.7991  21.403    6.2834  134.777 18.294  130.973 20.547  3.803024       27.51093 
1 1 1 18  0   7  o 159.938 17.147  31.457    6.5176  0.0000    0.0000  31.457    6.5176  ?       ?       159.938 17.147  0.000000       17.14674 
1 1 1 18  0   8  o 184.458 12.882  41.456    5.7005  38.675    9.2163  43.180    7.2547  176.498 22.113  187.784 16.159  -11.28583      27.38800 
1 1 1 18  0   9  o 283.718 13.417  97.899    9.1641  92.764    12.622  103.622   13.326  275.090 19.125  290.824 19.086  -15.73380      27.01884 
1 1 1 18  0   10 o 252.747 12.732  77.705    7.7442  77.959    10.676  77.422    11.250  252.283 17.640  251.187 18.686  1.095734       25.69664 
1 1 1 18  0   11 o 570.069 42.788  419.045   58.459  419.045   58.459  0.0000    0.0000  570.069 42.788  ?       ?       0.000000       42.78801 
1 1 1 18  0   12 o 410.286 19.481  206.586   19.241  210.239   30.965  204.288   24.558  408.514 31.643  405.772 25.193  2.742615       40.44699 
1 1 1 18  0   13 o 175.698 12.728  37.712    5.3625  36.881    6.6030  39.321    9.1904  173.148 15.976  177.422 21.922  -4.273697      27.12539 
1 1 1 18  0   14 o 211.565 17.297  55.148    8.7577  0.0000    0.0000  55.148    8.7577  ?       ?       211.565 17.297  0.000000       17.29688 
1 1 1 18  0   15 f 285.064 17.781  100.101   12.176  107.792   17.240  92.446    17.200  293.241 24.578  270.521 26.683  22.72000       36.27757 
1 1 1 18  0   16 o 124.646 16.436  19.359    4.8257  16.420    7.0131  22.003    6.6503  112.267 26.333  131.643 21.679  -19.37589      34.10866 
1 1 1 18  0   17 f 278.640 26.410  98.652    17.554  98.652    17.554  0.0000    0.0000  278.640 26.410  ?       ?       0.000000       26.41030 
1 1 1 18  0   18 o 302.125 15.765  112.435   11.459  110.404   14.419  115.918   18.881  297.483 20.196  301.594 26.190  -4.111206      33.07303 
1 1 1 18  0   19 o 195.227 15.953  47.239    7.4535  51.375    10.327  42.740    10.769  201.561 21.556  182.153 25.159  19.40814       33.13048 
1 1 1 18  0   20 o 156.013 23.953  31.497    8.7342  0.0000    0.0000  31.497    8.7342  ?       ?       156.013 23.953  0.000000       23.95334 
1 1 1 18  0   21 o 363.373 25.038  170.154   21.831  161.105   38.129  174.568   26.628  325.091 50.197  362.402 30.724  -37.31097      58.85271 
1 1 1 18  0   22 o 312.011 16.153  121.188   12.126  123.647   15.218  116.909   20.070  312.471 20.283  297.366 28.297  15.10492       34.81544 
1 1 1 18  0   23 o 224.590 23.656  65.655    12.634  65.655    12.634  0.0000    0.0000  224.590 23.656  ?       ?       0.000000       23.65606 
1 1 1 18  0   24 o 48.378  18.319  2.2235    2.9367  2.7456    3.7866  1.4355    4.6520  54.127  20.728  53.446  22.113  0.6802711      30.30877 
1 1 1 18  1   0  o 242.439 18.397  71.845    10.688  0.0000    0.0000  71.845    10.688  ?       ?       242.439 18.397  0.000000       18.39704 
1 1 1 18  1   1  o 110.581 15.923  15.138    4.1286  10.095    6.0118  19.639    5.6799  89.910  26.139  125.643 19.345  -35.73335      32.51910 
1 1 1 18  1   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  1   3  o 514.094 36.396  329.639   44.881  329.639   44.881  0.0000    0.0000  514.094 36.396  ?       ?       0.000000       36.39633 
1 1 1 18  1   4  o 293.224 14.916  104.571   10.524  103.465   13.527  106.269   16.752  290.918 19.370  293.919 23.811  -3.001434      30.69507 
1 1 1 18  1   5  o 181.604 11.611  40.098    5.0641  36.797    7.0186  43.684    7.3141  173.191 17.005  188.973 16.187  -15.78224      23.47767 
1 1 1 18  1   6  o 215.591 17.692  56.914    9.1276  0.0000    0.0000  56.914    9.1276  ?       ?       215.591 17.692  0.000000       17.69216 
1 1 1 18  1   7  o 635.308 31.783  501.482   48.593  495.517   67.478  507.907   70.036  622.581 45.202  629.404 46.417  -6.823181      64.78993 
1 1 1 18  1   8  o 151.303 13.645  28.004    4.9307  30.749    7.8007  26.177    6.3629  157.258 21.077  145.404 18.548  11.85466       28.07571 
1 1 1 18  1   9  o 110.374 13.645  15.012    3.5586  18.439    4.7743  10.727    5.3380  121.975 16.647  91.769  23.871  30.20589       29.10217 
1 1 1 18  1   10 o 246.606 23.265  75.368    13.688  75.368    13.688  0.0000    0.0000  246.606 23.265  ?       ?       0.000000       23.26511 
1 1 1 18  1   11 o 115.907 13.204  16.528    3.6291  16.759    6.1718  16.405    4.4868  114.757 23.077  114.838 16.670  -0.8120728E-01 28.46849 
1 1 1 18  1   12 f 165.201 11.802  33.296    4.6761  33.552    6.3353  32.989    6.9308  165.096 16.099  163.324 17.869  1.771988       24.05115 
1 1 1 18  1   13 o 100.824 18.894  12.857    4.4301  0.0000    0.0000  12.857    4.4301  ?       ?       100.824 18.894  0.000000       18.89406 
1 1 1 18  1   14 o 299.923 17.967  110.738   12.950  106.415   18.192  115.179   18.440  290.840 26.188  302.999 25.442  -12.15854      36.51234 
1 1 1 18  1   15 o 141.291 16.345  24.767    5.4729  33.341    8.2832  18.124    7.2910  162.777 21.611  118.117 26.249  44.66045       34.00090 
1 1 1 18  1   16 o 131.350 23.828  22.147    7.2779  22.147    7.2779  0.0000    0.0000  131.350 23.828  ?       ?       0.000000       23.82776 
1 1 1 18  1   17 o 137.633 15.890  23.550    5.1829  29.063    7.6245  18.814    7.0668  151.458 21.451  120.238 25.154  31.21924       33.05867 
1 1 1 18  1   18 f 220.944 16.290  60.421    8.6283  54.679    12.142  66.278    12.263  206.774 24.819  228.991 22.471  -22.21715      33.48046 
1 1 1 18  1   19 f 186.849 23.685  44.758    10.445  0.0000    0.0000  44.758    10.445  ?       ?       186.849 23.685  0.000000       23.68528 
1 1 1 18  1   20 o 132.317 15.959  21.942    4.9951  22.627    6.7576  21.116    7.4166  132.357 21.914  126.532 25.165  5.824829       33.36893 
1 1 1 18  1   21 o 128.828 15.936  20.857    4.8508  20.737    6.4908  21.009    7.3003  126.271 22.097  125.997 24.883  0.2737427      33.27766 
1 1 1 18  1   22 o 124.903 22.576  20.453    6.5571  20.453    6.5571  0.0000    0.0000  124.903 22.576  ?       ?       0.000000       22.57563 
1 1 1 18  1   23 o 140.980 16.899  25.180    5.6372  23.407    6.9113  28.705    9.7437  133.645 22.199  144.720 28.900  -11.07498      36.44212 
1 1 1 18  2   0  o 811.791 28.837  810.458   56.427  768.322   86.256  841.982   74.607  779.328 46.050  822.119 37.689  -42.79065      59.50697 
1 1 1 18  2   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  2   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  2   3  o 287.259 17.769  100.693   12.263  100.693   12.263  0.0000    0.0000  287.259 17.769  ?       ?       0.000000       17.76877 
1 1 1 18  2   4  o 306.513 12.774  114.039   9.4323  108.758   12.217  121.834   14.842  298.673 17.013  315.685 19.571  -17.01233      25.93139 
1 1 1 18  2   5  o 241.349 12.648  70.784    7.3437  78.653    13.167  67.230    8.8477  252.876 21.779  234.767 15.701  18.10887       26.84822 
1 1 1 18  2   6  o 130.212 23.107  21.349    6.9980  0.0000    0.0000  21.349    6.9980  ?       ?       130.212 23.107  0.000000       23.10723 
1 1 1 18  2   7  o 358.939 19.888  157.730   17.167  159.265   24.074  156.142   24.487  358.233 28.060  354.400 28.869  3.832825       40.25901 
1 1 1 18  2   8  o 329.786 14.713  132.410   11.685  134.663   20.870  131.381   14.102  329.507 26.458  327.836 17.885  1.670715       31.93548 
1 1 1 18  2   9  o 103.927 19.370  13.610    4.6812  13.610    4.6812  0.0000    0.0000  103.927 19.370  ?       ?       0.000000       19.36971 
1 1 1 18  2   10 o 237.373 12.119  68.548    6.9219  66.725    12.498  69.355    8.3132  231.965 22.604  238.371 14.514  -6.405457      26.86277 
1 1 1 18  2   11 o 424.809 17.482  220.816   17.891  221.509   25.169  220.108   25.436  422.628 24.777  421.124 25.132  1.503815       35.29190 
1 1 1 18  2   12 o 223.075 14.328  60.850    7.6754  0.0000    0.0000  60.850    7.6754  ?       ?       223.075 14.328  0.000000       14.32750 
1 1 1 18  2   13 o 33.075  14.880  -1.2141   2.4901  -3.5728   3.3337  1.7627    3.7451  33.783  15.898  51.172  20.317  -17.38960      25.79759 
1 1 1 18  2   14 o 51.236  18.095  2.8322    2.7901  3.4102    5.0401  2.5768    3.3503  62.400  23.910  52.427  19.628  9.972969       30.93414 
1 1 1 18  2   15 o 142.255 19.909  25.447    6.6507  25.447    6.6507  0.0000    0.0000  142.255 19.909  ?       ?       0.000000       19.90938 
1 1 1 18  2   16 o 83.950  16.406  8.9419    3.2058  14.463    6.0196  6.7561    3.7876  105.484 24.158  72.815  20.617  32.66888       31.75986 
1 1 1 18  2   17 o 228.754 16.617  64.757    9.1147  67.688    12.805  61.746    12.977  231.255 23.250  220.053 24.862  11.20253       34.03945 
1 1 1 18  2   18 o 159.294 23.295  32.560    8.6936  0.0000    0.0000  32.560    8.6936  ?       ?       159.294 23.295  0.000000       23.29452 
1 1 1 18  2   19 o 261.237 17.444  85.033    10.939  84.630    15.466  85.437    15.473  256.284 25.327  257.590 25.203  -1.306305      35.73029 
1 1 1 18  2   20 o 104.747 17.376  13.982    4.2401  14.266    5.8848  13.677    6.1146  103.786 23.970  101.301 25.125  2.484314       34.72471 
1 1 1 18  2   21 o 284.244 26.728  106.004   18.126  106.004   18.126  0.0000    0.0000  284.244 26.728  ?       ?       0.000000       26.72808 
1 1 1 18  2   22 o 198.029 15.740  49.084    7.4634  43.681    10.369  54.893    10.751  182.459 24.130  206.169 21.936  -23.71011      32.61047 
1 1 1 18  2   23 o 152.797 15.137  29.289    5.5106  30.380    7.8597  28.235    7.7282  152.607 21.965  146.753 22.532  5.854340       31.46636 
1 1 1 18  3   0  o 120.412 12.980  17.769    3.7139  19.744    4.5918  14.032    6.3155  126.656 15.328  105.012 25.227  21.64309       29.51881 
1 1 1 18  3   1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  3   2  o 114.396 15.161  16.153    4.0841  16.153    4.0841  0.0000    0.0000  114.396 15.161  ?       ?       0.000000       15.16083 
1 1 1 18  3   3  o 457.194 18.604  254.817   20.492  252.571   36.169  255.879   24.869  450.273 33.512  457.085 22.606  -6.812561      40.42416 
1 1 1 18  3   4  o 415.569 17.541  210.436   17.559  201.567   21.063  230.644   31.793  405.722 21.582  431.026 30.755  -25.30408      37.57136 
1 1 1 18  3   5  o 366.546 19.051  164.172   16.801  0.0000    0.0000  164.172   16.801  ?       ?       366.546 19.051  0.000000       19.05104 
1 1 1 18  3   6  o 411.834 17.296  206.825   17.158  201.380   20.569  219.285   31.114  405.371 21.090  419.520 30.938  -14.14828      37.44254 
1 1 1 18  3   7  o 232.563 11.790  65.729    6.5982  62.125    11.547  67.477    8.0400  224.287 21.592  235.287 14.220  -11.00023      25.85395 
1 1 1 18  3   8  o 215.110 15.935  56.620    8.2166  56.620    8.2166  0.0000    0.0000  215.110 15.935  ?       ?       0.000000       15.93480 
1 1 1 18  3   9  o 262.197 13.789  83.768    8.6981  74.453    13.938  89.710    11.132  244.810 23.887  270.692 17.121  -25.88217      29.38883 
1 1 1 18  3   10 o 75.977  15.839  7.2927    2.8110  5.2346    3.3513  12.177    5.1625  65.106  19.668  97.609  22.385  -32.50213      29.79819 
1 1 1 18  3   11 o 169.273 15.369  35.213    6.2124  0.0000    0.0000  35.213    6.2124  ?       ?       169.273 15.369  0.000000       15.36912 
1 1 1 18  3   12 o 316.667 15.957  122.810   12.160  120.911   19.609  123.996   15.500  310.376 26.419  316.776 20.376  -6.399597      33.36397 
1 1 1 18  3   13 o 56.289  17.789  3.8387    2.7056  4.8370    3.5502  2.4557    4.1786  63.360  20.416  55.642  21.649  7.717876       29.75778 
1 1 1 18  3   14 o 185.505 21.279  43.135    9.3577  43.135    9.3577  0.0000    0.0000  185.505 21.279  ?       ?       0.000000       21.27943 
1 1 1 18  3   15 o 323.821 18.812  129.823   14.643  127.691   20.582  132.008   20.838  316.911 27.163  322.337 27.025  -5.425934      38.31718 
1 1 1 18  3   16 o 94.911  17.792  11.455    3.9270  10.873    5.0767  12.322    6.1967  91.476  23.011  97.047  25.947  -5.570381      34.68124 
1 1 1 18  3   17 o 305.154 27.279  119.739   19.885  0.0000    0.0000  119.739   19.885  ?       ?       305.154 27.279  0.000000       27.27927 
1 1 1 18  3   18 o 89.131  17.975  10.192    3.7343  10.989    4.7755  8.9375    5.9908  91.744  21.871  83.602  26.477  8.141808       34.34185 
1 1 1 18  3   19 o 232.882 16.211  67.479    9.0576  65.143    12.479  70.079    13.167  225.297 23.278  233.509 23.684  -8.211914      33.20834 
1 1 1 18  3   20 o 96.140  21.595  12.140    4.8896  12.140    4.8896  0.0000    0.0000  96.140  21.595  ?       ?       0.000000       21.59522 
1 1 1 18  3   21 o 55.170  18.541  3.6367    2.9164  4.1693    3.3672  2.0375    5.8346  58.961  19.922  60.188  24.820  -1.226994      31.82640 
1 1 1 18  3   22 o 355.763 20.613  161.688   17.629  151.335   24.639  172.547   25.235  332.907 31.012  357.527 29.497  -24.62027      42.80038 
1 1 1 18  4   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  4   1  o 390.428 41.827  193.578   38.812  193.578   38.812  0.0000    0.0000  390.428 41.827  ?       ?       0.000000       41.82711 
1 1 1 18  4   2  o 184.279 10.700  41.245    4.7399  42.452    5.5436  37.965    9.1399  186.775 12.364  174.953 22.134  11.82204       25.35268 
1 1 1 18  4   3  o 195.483 9.6415  46.350    4.5362  44.607    6.8059  47.743    6.0848  191.124 14.867  198.051 12.794  -6.927231      19.61420 
1 1 1 18  4   4  o 338.116 20.695  140.100   16.812  0.0000    0.0000  140.100   16.812  ?       ?       338.116 20.695  0.000000       20.69507 
1 1 1 18  4   5  o 259.547 12.470  81.866    7.7912  87.043    10.823  76.297    11.225  266.920 16.882  249.466 18.775  17.45454       25.24883 
1 1 1 18  4   6  o 482.885 22.344  286.351   25.978  308.314   41.268  271.936   33.434  495.246 34.736  467.465 29.780  27.78149       45.75353 
1 1 1 18  4   7  o 328.612 39.649  138.698   30.820  138.698   30.820  0.0000    0.0000  328.612 39.649  ?       ?       0.000000       39.64875 
1 1 1 18  4   8  o 304.296 15.066  112.937   11.034  123.426   17.161  105.545   14.406  316.159 22.633  292.849 20.506  23.30951       30.54120 
1 1 1 18  4   9  o 276.148 12.652  92.806    8.4125  94.896    9.9080  87.407    15.924  278.839 14.771  264.781 25.214  14.05783       29.22203 
1 1 1 18  4   10 o 376.231 23.113  175.311   20.892  0.0000    0.0000  175.311   20.892  ?       ?       376.231 23.113  0.000000       23.11278 
1 1 1 18  4   11 o 127.878 14.357  20.172    4.3559  15.637    5.7611  26.225    6.6557  110.657 22.336  144.880 19.525  -34.22353      29.66667 
1 1 1 18  4   12 o 112.233 13.375  15.557    3.5529  16.829    5.4159  14.595    4.7073  115.281 20.195  107.490 18.825  7.791580       27.60841 
1 1 1 18  4   13 o 443.965 27.326  248.851   29.147  252.799   35.600  240.823   50.764  442.621 33.565  414.285 51.890  28.33554       61.79964 
1 1 1 18  4   14 o 148.793 14.202  27.295    5.0399  27.950    7.0845  26.625    7.1714  149.036 20.210  145.144 21.082  3.891434       29.20415 
1 1 1 18  4   15 o 296.094 17.853  108.513   12.703  103.001   17.594  114.516   18.361  284.616 25.888  300.396 25.560  -15.77966      36.37943 
1 1 1 18  4   16 o 111.414 23.339  16.133    6.0764  0.0000    0.0000  16.133    6.0764  ?       ?       111.414 23.339  0.000000       23.33918 
1 1 1 18  4   17 o 56.565  18.259  3.8832    2.8388  0.9273    3.5972  8.7636    4.6222  47.131  19.467  82.098  22.606  -34.96718      29.83256 
1 1 1 18  4   18 o 159.585 14.729  31.632    5.6108  26.607    7.6671  37.425    8.2330  143.373 22.922  171.679 20.253  -28.30591      30.58777 
1 1 1 18  4   19 o 165.072 20.880  34.875    8.1354  34.875    8.1354  0.0000    0.0000  165.072 20.880  ?       ?       0.000000       20.88025 
1 1 1 18  4   20 o 311.531 18.620  122.222   13.940  113.966   19.371  131.091   20.077  293.612 27.653  316.073 26.556  -22.46042      38.33929 
1 1 1 18  4   21 o 187.710 15.068  44.028    6.7711  42.637    9.2149  45.660    9.9826  181.629 21.427  187.404 22.514  -5.774979      31.08046 
1 1 1 18  4   22 o 36.091  16.579  -2.1961   3.2991  0.0000    0.0000  -2.1961   3.2991  ?       ?       36.091  16.579  0.000000       16.57883 
1 1 1 18  5   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  5   1  o 471.882 20.972  272.352   23.833  251.816   54.402  277.229   26.512  439.086 52.349  475.415 23.169  -36.32901      57.24708 
1 1 1 18  5   2  o 247.971 13.243  74.782    7.8994  65.987    9.6143  93.056    13.858  232.256 17.270  275.260 21.013  -43.00348      27.19901 
1 1 1 18  5   3  o 447.046 26.327  246.706   28.289  0.0000    0.0000  246.706   28.289  ?       ?       447.046 26.327  0.000000       26.32724 
1 1 1 18  5   4  o 334.220 14.679  135.950   11.816  142.777   20.663  132.633   14.403  339.822 25.369  329.389 18.182  10.43243       31.21205 
1 1 1 18  5   5  o 186.082 11.684  42.140    5.2223  41.462    6.2783  43.662    9.4084  184.212 14.227  187.751 21.122  -3.539459      25.46714 
1 1 1 18  5   6  o 218.700 19.269  58.883    10.070  58.883    10.070  0.0000    0.0000  218.700 19.269  ?       ?       0.000000       19.26859 
1 1 1 18  5   7  o 46.474  16.932  2.1482    2.4638  3.1385    2.9781  0.0000    4.3861  53.632  18.714  49.165  20.968  4.466686       28.10486 
1 1 1 18  5   8  o 160.085 11.019  31.224    4.2325  33.634    5.0317  25.393    7.8267  165.940 12.655  141.725 23.711  24.21533       26.87731 
1 1 1 18  5   9  o 309.026 19.486  117.555   14.464  0.0000    0.0000  117.555   14.464  ?       ?       309.026 19.486  0.000000       19.48604 
1 1 1 18  5   10 o 130.632 11.770  20.896    3.6723  23.456    5.5437  18.895    4.9022  137.460 17.072  123.189 16.931  14.27049       24.04329 
1 1 1 18  5   11 o 327.410 17.425  131.777   13.724  130.818   17.090  133.518   23.030  324.513 21.942  324.089 29.767  0.4232788      36.97993 
1 1 1 18  5   12 o 156.180 13.817  29.986    5.1563  33.020    6.8263  25.955    7.8683  163.071 17.619  142.676 23.672  20.39455       29.50905 
1 1 1 18  5   13 o 183.220 18.768  41.799    8.1847  41.799    8.1847  0.0000    0.0000  183.220 18.768  ?       ?       0.000000       18.76830 
1 1 1 18  5   14 o 171.042 14.083  36.019    5.7640  33.416    7.3958  40.047    9.1994  163.349 19.115  178.092 21.854  -14.74326      29.03361 
1 1 1 18  5   15 o 256.581 25.151  83.906    15.380  0.0000    0.0000  83.906    15.380  ?       ?       256.581 25.151  0.000000       25.15129 
1 1 1 18  5   16 o 224.764 17.450  62.879    9.3950  61.078    14.286  64.251    12.471  216.536 27.981  224.612 23.338  -8.075714      36.43617 
1 1 1 18  5   17 f 175.882 18.310  38.887    7.6611  41.932    13.914  37.562    9.1775  174.809 34.195  171.005 22.797  3.803970       41.09778 
1 1 1 18  5   18 o 87.775  14.320  9.7275    2.9299  8.9879    3.5821  11.223    5.0928  83.323  18.308  92.175  22.969  -8.852516      29.37308 
1 1 1 18  5   19 o 309.989 20.841  122.149   15.506  124.289   18.522  117.134   28.351  309.329 25.015  282.178 42.972  27.15100       49.72271 
1 1 1 18  5   20 o 110.852 14.146  15.432    3.6997  15.396    4.6823  15.492    6.0361  109.324 18.393  107.641 23.855  1.683632       30.12205 
1 1 1 18  5   21 o 98.272  24.622  13.056    5.8291  0.0000    0.0000  13.056    5.8291  ?       ?       98.272  24.622  0.000000       24.62240 
1 1 1 18  6   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  6   1  o 248.423 11.279  74.915    6.7471  74.010    9.8373  75.719    9.2714  246.103 16.655  249.142 15.491  -3.039307      22.74541 
1 1 1 18  6   2  o 255.205 15.523  79.459    9.5190  0.0000    0.0000  79.459    9.5190  ?       ?       255.205 15.523  0.000000       15.52324 
1 1 1 18  6   3  o 556.639 22.815  380.585   30.595  400.022   42.835  360.342   43.715  566.356 31.451  536.026 33.955  30.33008       46.28294 
1 1 1 18  6   4  o 524.459 20.492  337.020   25.896  346.500   36.088  326.955   37.182  528.227 28.403  512.135 30.207  16.09180       41.46309 
1 1 1 18  6   5  o 313.056 18.720  120.128   14.084  131.437   19.650  108.179   20.197  325.559 25.196  293.935 28.833  31.62454       38.29055 
1 1 1 18  6   6  o 161.938 11.004  31.939    4.2767  31.939    4.2767  0.0000    0.0000  161.938 11.004  ?       ?       0.000000       11.00430 
1 1 1 18  6   7  o 185.554 10.007  41.844    4.4662  40.690    5.9274  43.360    6.7931  182.451 13.553  188.104 15.085  -5.652847      20.27941 
1 1 1 18  6   8  o 222.138 14.744  60.373    7.8625  72.753    16.605  56.794    8.9267  239.581 29.318  214.864 17.356  24.71718       34.07009 
1 1 1 18  6   9  o 99.166  14.994  12.256    3.4778  17.149    5.6105  9.2027    4.4320  116.382 20.728  84.786  21.596  31.59528       29.93373 
1 1 1 18  6   10 o 169.824 12.913  35.310    5.2547  43.746    8.0769  29.119    6.9192  187.982 18.017  152.745 19.185  35.23692       26.31930 
1 1 1 18  6   11 o 321.023 14.175  126.049   10.959  129.662   19.184  124.299   13.352  321.285 24.928  317.706 17.475  3.579132       30.44292 
1 1 1 18  6   12 o 217.675 14.989  58.244    7.8289  58.244    7.8289  0.0000    0.0000  217.675 14.989  ?       ?       0.000000       14.98888 
1 1 1 18  6   13 f 173.459 11.600  36.806    4.8299  34.910    7.1560  38.393    6.5458  167.354 17.994  176.270 15.541  -8.916214      23.77583 
1 1 1 18  6   14 o 80.902  19.812  8.4439    3.8382  2.5417    6.6060  11.452    4.7159  65.354  26.617  94.071  21.266  -28.71677      34.06953 
1 1 1 18  6   15 o 279.184 26.899  100.419   17.906  0.0000    0.0000  100.419   17.906  ?       ?       279.184 26.899  0.000000       26.89904 
1 1 1 18  6   16 o 123.488 13.554  18.931    3.9746  18.745    4.8551  19.310    6.9208  121.941 16.949  121.272 24.483  0.6696548      29.77741 
1 1 1 18  6   17 o 115.081 13.785  16.516    3.7537  17.799    4.6821  14.207    6.2804  118.648 16.816  103.189 25.387  15.45887       30.45115 
1 1 1 18  6   18 o 88.404  18.007  10.097    3.7125  10.097    3.7125  0.0000    0.0000  88.404  18.007  ?       ?       0.000000       18.00699 
1 1 1 18  6   19 o 121.640 13.638  18.480    3.9362  15.425    4.7631  25.060    6.9903  109.370 18.711  138.822 21.556  -29.45180      28.54440 
1 1 1 18  6   20 o 177.126 25.371  41.694    10.540  0.0000    0.0000  41.694    10.540  ?       ?       177.126 25.371  0.000000       25.37066 
1 1 1 18  7   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  7   1  o 118.506 22.576  17.769    6.2233  0.0000    0.0000  17.769    6.2233  ?       ?       118.506 22.576  0.000000       22.57628 
1 1 1 18  7   2  o 456.601 19.049  255.035   20.953  254.477   28.731  255.668   30.623  453.380 26.362  453.679 28.096  -0.2990112     38.52750 
1 1 1 18  7   3  o 264.425 12.195  85.003    7.7639  82.847    10.460  87.648    11.585  260.228 16.739  267.407 18.051  -7.179352      24.61773 
1 1 1 18  7   4  o 543.635 21.788  363.297   28.537  355.096   39.743  372.027   41.002  532.548 31.046  544.977 31.295  -12.42889      44.08268 
1 1 1 18  7   5  o 189.773 13.885  44.016    6.3173  44.016    6.3173  0.0000    0.0000  189.773 13.885  ?       ?       0.000000       13.88453 
1 1 1 18  7   6  o 250.982 12.096  76.661    7.3080  71.345    12.089  79.723    9.1740  240.102 21.069  255.419 14.943  -15.31726      25.82996 
1 1 1 18  7   7  o 502.210 21.529  311.135   26.042  287.777   40.463  327.652   34.026  474.225 35.602  511.871 27.637  -37.64587      45.06993 
1 1 1 18  7   8  o 141.087 18.901  24.848    6.2764  0.0000    0.0000  24.848    6.2764  ?       ?       141.087 18.901  0.000000       18.90143 
1 1 1 18  7   9  o 510.053 20.831  321.672   25.597  340.636   35.563  301.285   36.873  519.625 28.457  486.178 31.585  33.44601       42.51382 
1 1 1 18  7   10 o 375.672 16.926  173.475   15.312  185.775   21.031  159.602   22.336  386.080 22.663  355.879 26.180  30.20074       34.62624 
1 1 1 18  7   11 o 165.223 17.532  33.928    6.8865  33.928    6.8865  0.0000    0.0000  165.223 17.532  ?       ?       0.000000       17.53159 
1 1 1 18  7   12 f 128.489 11.230  20.246    3.4485  19.670    4.9466  20.792    4.8102  125.432 16.754  129.269 15.737  -3.837486      22.98550 
1 1 1 18  7   13 o 136.701 12.886  23.029    4.2024  19.194    5.1122  31.020    7.3800  123.529 17.643  156.873 19.936  -33.34393      26.62134 
1 1 1 18  7   14 o 249.565 25.280  79.775    15.022  0.0000    0.0000  79.775    15.022  ?       ?       249.565 25.280  0.000000       25.27990 
1 1 1 18  7   15 o 384.581 19.889  185.420   18.404  171.558   24.786  202.453   27.476  362.881 28.521  393.752 29.109  -30.87125      40.75266 
1 1 1 18  7   16 o 266.729 16.499  88.569    10.572  82.676    13.760  97.061    16.517  254.290 22.651  273.850 25.267  -19.56068      33.93391 
1 1 1 18  7   17 o 159.085 17.771  31.960    6.7089  31.960    6.7089  0.0000    0.0000  159.085 17.771  ?       ?       0.000000       17.77115 
1 1 1 18  7   18 o 237.652 16.335  70.665    9.3152  68.455    11.982  74.042    14.810  230.794 21.761  236.867 26.344  -6.073700      34.16954 
1 1 1 18  7   19 o 93.874  27.685  12.016    6.7021  0.0000    0.0000  12.016    6.7021  ?       ?       93.874  27.685  0.000000       27.68512 
1 1 1 18  8   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  8   1  o 362.168 20.074  160.989   17.483  161.916   31.012  160.557   21.167  356.570 36.542  360.241 24.483  -3.671265      43.98557 
1 1 1 18  8   2  o 418.087 17.464  213.648   17.589  193.999   23.490  238.723   26.536  395.898 24.699  439.129 25.135  -43.23080      35.23938 
1 1 1 18  8   3  o 203.587 11.327  50.424    5.5452  52.014    6.8017  47.274    9.5758  206.411 13.727  195.327 20.617  11.08400       24.76896 
1 1 1 18  8   4  o 35.806  15.574  -0.4284   2.5130  -0.4284   2.5130  0.0000    0.0000  35.806  15.574  ?       ?       0.000000       15.57368 
1 1 1 18  8   5  o 314.640 16.215  121.130   12.276  116.592   17.983  125.090   16.798  306.032 24.546  317.977 22.018  -11.94531      32.97402 
1 1 1 18  8   6  o 340.371 16.579  141.908   13.583  134.789   19.928  148.085   18.562  328.538 25.319  345.690 22.362  -17.15149      33.78040 
1 1 1 18  8   7  o 349.354 23.024  151.771   19.311  0.0000    0.0000  151.771   19.311  ?       ?       349.354 23.024  0.000000       23.02385 
1 1 1 18  8   8  o 213.610 11.624  55.639    5.9720  58.456    9.5477  53.829    7.6542  217.369 18.365  209.334 15.250  8.035461       23.87143 
1 1 1 18  8   9  o 281.090 13.267  96.558    8.9777  97.052    14.968  96.280    11.220  278.684 22.437  279.692 16.692  -1.007904      27.96489 
1 1 1 18  8   10 o 52.895  18.094  3.1801    2.7786  3.1801    2.7786  0.0000    0.0000  52.895  18.094  ?       ?       0.000000       18.09392 
1 1 1 18  8   11 o 204.959 14.940  51.736    7.3417  55.180    9.4120  46.384    11.733  210.548 18.711  190.095 26.266  20.45340       32.24922 
1 1 1 18  8   12 f 141.542 13.516  24.725    4.5627  20.536    5.4105  35.041    8.4896  127.725 18.049  166.248 21.667  -38.52297      28.19948 
1 1 1 18  8   13 o 222.041 26.900  63.776    14.127  0.0000    0.0000  63.776    14.127  ?       ?       222.041 26.900  0.000000       26.90047 
1 1 1 18  8   14 o 98.187  10.871  11.901    2.5338  8.4853    3.3458  16.495    3.8800  81.226  17.573  115.003 14.281  -33.77604      22.64441 
1 1 1 18  8   15 o 40.333  14.890  1.6007    1.9154  1.1674    2.0705  4.1718    5.0438  38.942  15.214  64.144  24.069  -25.20261      28.47420 
1 1 1 18  8   16 o 200.304 18.677  50.669    8.9279  50.669    8.9279  0.0000    0.0000  200.304 18.677  ?       ?       0.000000       18.67732 
1 1 1 18  8   17 o 236.737 15.877  69.969    9.0217  63.535    11.156  82.127    15.336  222.808 20.987  250.109 25.766  -27.30055      33.23197 
1 1 1 18  8   18 o 125.575 14.193  19.765    4.2277  17.406    4.8424  27.329    8.6700  116.525 17.775  142.476 26.170  -25.95076      31.63555 
1 1 1 18  8   19 o 181.601 62.165  66.591    32.799  0.0000    0.0000  66.591    32.799  ?       ?       181.601 62.165  0.000000       62.16455 
1 1 1 18  9   0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  9   1  o 212.038 13.019  54.823    6.6323  60.676    10.063  50.328    8.8183  221.914 18.965  202.120 18.269  19.79417       26.33286 
1 1 1 18  9   2  o 138.156 11.047  23.297    3.6538  21.341    5.3400  25.019    5.0103  131.101 17.293  142.611 14.766  -11.50969      22.73913 
1 1 1 18  9   3  o 277.707 22.732  95.690    15.108  95.690    15.108  0.0000    0.0000  277.707 22.732  ?       ?       0.000000       22.73241 
1 1 1 18  9   4  o 174.979 11.540  37.336    4.8476  36.349    5.6478  40.097    9.4476  172.285 13.691  178.996 22.348  -6.711716      26.20816 
1 1 1 18  9   5  o 46.991  16.336  2.4245    2.2680  4.5273    2.8066  -1.5333   3.8504  60.364  17.944  41.849  18.689  18.51557       25.90892 
1 1 1 18  9   6  o 85.679  23.584  9.4017    5.0320  0.0000    0.0000  9.4017    5.0320  ?       ?       85.679  23.584  0.000000       23.58445 
1 1 1 18  9   7  o 48.696  15.033  2.8937    1.9440  3.3481    2.6236  2.3404    2.8948  53.343  17.576  49.312  18.287  4.031235       25.36416 
1 1 1 18  9   8  o 264.325 15.107  85.751    9.6002  89.786    13.626  81.775    13.528  268.389 21.202  255.702 22.131  12.68753       30.64811 
1 1 1 18  9   9  o 134.516 14.371  22.371    4.5948  22.371    4.5948  0.0000    0.0000  134.516 14.371  ?       ?       0.000000       14.37114 
1 1 1 18  9   10 o 151.358 13.865  28.246    5.0104  32.301    6.2661  21.057    8.3432  161.327 16.312  126.427 28.066  34.89983       32.46253 
1 1 1 18  9   11 f 191.713 14.072  45.262    6.4675  44.122    8.0507  47.338    10.861  188.111 17.944  192.645 23.861  -4.533569      29.85557 
1 1 1 18  9   12 o 221.032 28.285  63.678    14.748  0.0000    0.0000  63.678    14.748  ?       ?       221.032 28.285  0.000000       28.28478 
1 1 1 18  9   13 o 228.908 15.801  64.989    8.6787  61.954    10.676  70.900    14.902  221.626 20.174  233.461 26.932  -11.83540      33.64994 
1 1 1 18  9   14 o 203.648 14.864  51.443    7.2575  48.035    8.7563  58.921    12.971  195.182 18.815  212.599 25.800  -17.41695      31.93183 
1 1 1 18  9   15 o 129.306 16.473  21.087    5.0258  21.087    5.0258  0.0000    0.0000  129.306 16.473  ?       ?       0.000000       16.47271 
1 1 1 18  9   16 o 302.760 18.573  115.575   13.511  110.972   16.976  123.527   22.313  292.309 24.275  301.958 31.050  -9.649170      39.41272 
1 1 1 18  9   17 o 135.201 15.279  23.001    4.8999  23.742    5.5564  20.411    10.391  136.656 17.223  119.050 34.293  17.60643       38.37526 
1 1 1 18  9   18 o 44.929  20.790  -3.7444   5.3254  0.0000    0.0000  -3.7444   5.3254  ?       ?       44.929  20.790  0.000000       20.79047 
1 1 1 18  10  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  10  1  o 322.341 14.161  126.736   10.993  122.308   14.697  132.360   16.563  315.216 19.407  327.405 21.066  -12.18863      28.64245 
1 1 1 18  10  2  f 223.954 14.754  61.390    7.9327  61.390    7.9327  0.0000    0.0000  223.954 14.754  ?       ?       0.000000       14.75402 
1 1 1 18  10  3  o 163.419 9.7281  32.494    3.8207  32.401    4.8487  32.648    6.2054  162.774 12.432  162.718 16.003  0.5654907E-01  20.26493 
1 1 1 18  10  4  o 273.130 15.807  91.482    10.378  89.520    14.167  93.755    15.247  268.196 22.076  274.058 23.263  -5.862122      32.07050 
1 1 1 18  10  5  o 169.647 24.161  36.480    9.6162  0.0000    0.0000  36.480    9.6162  ?       ?       169.647 24.161  0.000000       24.16103 
1 1 1 18  10  6  o 275.964 14.128  93.226    9.3814  89.696    14.121  96.015    12.552  268.027 22.017  278.608 18.770  -10.58020      28.93200 
1 1 1 18  10  7  o 70.171  14.604  6.2395    2.3935  5.2280    2.8366  8.7400    4.4600  64.202  17.721  82.428  22.002  -18.22618      28.25077 
1 1 1 18  10  8  o 208.217 18.944  53.978    9.4189  53.978    9.4189  0.0000    0.0000  208.217 18.944  ?       ?       0.000000       18.94432 
1 1 1 18  10  9  o 139.190 11.110  23.738    3.7024  23.868    5.6173  23.638    4.9231  138.170 17.212  138.059 15.012  0.1109009      22.83846 
1 1 1 18  10  10 o 304.365 15.195  114.095   11.130  111.423   17.006  116.098   14.721  296.445 23.966  304.774 20.120  -8.328705      31.29210 
1 1 1 18  10  11 f 162.355 27.998  34.695    10.578  0.0000    0.0000  34.695    10.578  ?       ?       162.355 27.998  0.000000       27.99791 
1 1 1 18  10  12 o 302.948 18.596  114.757   13.536  116.524   17.013  111.707   22.343  302.208 23.502  288.892 32.604  13.31558       40.19196 
1 1 1 18  10  13 o 118.259 14.006  17.448    3.9213  14.915    4.5478  24.788    7.7421  108.036 18.074  137.515 24.204  -29.47890      30.20753 
1 1 1 18  10  14 o 271.675 21.877  94.335    14.227  94.335    14.227  0.0000    0.0000  271.675 21.877  ?       ?       0.000000       21.87671 
1 1 1 18  10  15 o 119.636 13.384  17.852    3.7995  16.069    4.3945  23.131    7.5618  112.420 16.698  131.982 24.638  -19.56153      29.76306 
1 1 1 18  10  16 o 67.052  15.662  5.8160    2.4893  4.9573    2.8714  8.4138    4.9941  62.050  18.073  79.748  23.991  -17.69827      30.03681 
1 1 1 18  10  17 o 64.455  25.183  3.8632    5.6732  0.0000    0.0000  3.8632    5.6732  ?       ?       64.455  25.183  0.000000       25.18346 
1 1 1 18  11  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  11  1  o 328.930 16.677  132.702   13.200  132.702   13.200  0.0000    0.0000  328.930 16.677  ?       ?       0.000000       16.67655 
1 1 1 18  11  2  o 242.463 12.567  71.727    7.3314  68.517    8.8338  78.830    13.141  236.285 15.573  251.604 21.851  -15.31895      26.83203 
1 1 1 18  11  3  o 221.696 15.022  60.320    7.9925  61.220    10.528  59.096    12.279  222.009 19.853  216.751 23.859  5.257767       31.03794 
1 1 1 18  11  4  o 281.337 20.731  98.395    13.982  0.0000    0.0000  98.395    13.982  ?       ?       281.337 20.731  0.000000       20.73088 
1 1 1 18  11  5  o 173.836 14.387  37.178    5.9838  39.336    7.2891  32.718    10.479  178.153 17.159  158.725 28.388  19.42757       33.17124 
1 1 1 18  11  6  o 195.113 13.431  46.698    6.2881  44.210    7.2198  54.512    12.797  189.197 15.955  206.557 26.254  -17.35939      30.72205 
1 1 1 18  11  7  o 457.860 34.132  274.406   37.458  274.406   37.458  0.0000    0.0000  457.860 34.132  ?       ?       0.000000       34.13243 
1 1 1 18  11  8  o 327.826 19.857  133.956   15.642  140.542   20.387  124.530   24.389  332.406 25.602  307.397 33.400  25.00940       42.08343 
1 1 1 18  11  9  o 394.475 22.933  196.327   21.746  197.081   27.919  195.163   34.674  389.422 29.925  379.030 38.422  10.39139       48.70110 
1 1 1 18  11  10 o 338.034 35.091  153.862   28.222  0.0000    0.0000  153.862   28.222  ?       ?       338.034 35.091  0.000000       35.09138 
1 1 1 18  11  11 o 232.726 16.554  67.409    9.2405  72.556    11.308  57.067    16.030  240.022 19.688  204.790 33.587  35.23267       38.93163 
1 1 1 18  11  12 o 167.921 11.879  34.708    4.7847  31.966    6.7966  37.401    6.7368  159.128 18.008  172.905 16.332  -13.77693      24.31074 
1 1 1 18  11  13 o 206.325 19.094  53.892    9.4032  53.892    9.4032  0.0000    0.0000  206.325 19.094  ?       ?       0.000000       19.09410 
1 1 1 18  11  14 o 260.124 17.816  85.173    11.121  81.727    13.753  91.682    18.901  251.472 22.905  259.931 30.712  -8.458984      38.31280 
1 1 1 18  11  15 o 138.974 14.168  24.162    4.6873  22.903    5.5646  27.237    8.6974  134.001 17.628  142.088 26.323  -8.086472      31.68054 
1 1 1 18  11  16 o 71.903  24.708  6.4219    5.1826  0.0000    0.0000  6.4219    5.1826  ?       ?       71.903  24.708  0.000000       24.70782 
1 1 1 18  12  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  12  1  o 329.894 22.640  135.713   17.922  132.401   26.601  138.465   24.253  318.832 35.141  328.791 30.916  -9.959015      46.80492 
1 1 1 18  12  2  f 178.546 14.022  39.155    5.9957  38.622    6.0413  73.965    48.853  177.274 14.235  210.790 75.585  -33.51636      76.91336 
1 1 1 18  12  3  o 277.462 31.862  99.719    20.956  0.0000    0.0000  99.719    20.956  ?       ?       277.462 31.862  0.000000       31.86160 
1 1 1 18  12  4  o 179.394 13.081  39.474    5.6263  37.918    6.4780  44.251    11.351  175.248 15.470  185.931 25.998  -10.68304      30.25255 
1 1 1 18  12  5  o 313.250 17.489  121.252   13.174  139.296   19.700  106.656   17.718  332.076 24.750  289.922 25.576  42.15433       35.59060 
1 1 1 18  12  6  o 182.136 18.622  41.439    8.0731  41.289    8.1557  48.734    56.899  181.725 18.863  178.720 75.846  3.004578       78.15673 
1 1 1 18  12  7  o 107.238 13.970  14.318    3.5309  14.165    4.3239  14.623    6.1169  105.761 17.549  105.662 24.462  0.9960938E-01  30.10616 
1 1 1 18  12  8  o 180.139 12.174  39.830    5.2633  40.365    6.0033  38.053    10.943  180.914 13.850  170.483 27.525  10.43083       30.81314 
1 1 1 18  12  9  o 159.906 26.879  33.602    10.009  0.0000    0.0000  33.602    10.009  ?       ?       159.906 26.879  0.000000       26.87944 
1 1 1 18  12  10 o 218.422 12.696  58.700    6.6660  50.273    9.4991  66.876    9.3568  199.263 20.017  231.566 16.852  -32.30302      26.16611 
1 1 1 18  12  11 o 273.436 16.518  93.219    10.854  78.384    13.867  116.677   17.437  246.602 23.579  300.719 24.223  -54.11722      33.80456 
1 1 1 18  12  12 o 429.100 35.148  254.801   36.093  254.801   36.093  0.0000    0.0000  429.100 35.148  ?       ?       0.000000       35.14840 
1 1 1 18  12  13 o 112.189 13.890  15.775    3.6818  11.602    4.3754  25.898    6.8147  94.158  19.873  141.583 20.535  -47.42447      28.57688 
1 1 1 18  12  14 o 335.031 22.079  144.861   17.759  149.782   22.152  136.009   29.711  334.668 27.663  300.931 42.040  33.73611       50.32512 
1 1 1 18  12  15 o 222.263 34.198  70.059    17.763  0.0000    0.0000  70.059    17.763  ?       ?       222.263 34.198  0.000000       34.19826 
1 1 1 18  13  0  o 154.688 22.399  30.318    8.1219  31.486    8.2025  -28.2128  58.065  157.774 22.143  137.940 65.345  19.83366       68.99448 
1 1 1 18  13  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  13  2  o 164.637 23.994  34.567    9.2566  0.0000    0.0000  34.567    9.2566  ?       ?       164.637 23.994  0.000000       23.99382 
1 1 1 18  13  3  o 375.682 18.841  174.904   17.034  173.899   20.422  177.202   30.882  372.358 22.827  366.562 35.334  5.796692       42.06606 
1 1 1 18  13  4  o 227.632 16.952  64.175    9.2494  61.531    9.4248  133.230   48.165  222.621 17.681  280.325 71.080  -57.70416      73.24628 
1 1 1 18  13  5  o 268.079 17.991  89.271    11.577  100.777   15.075  72.730    18.074  282.842 22.255  234.260 32.861  48.58224       39.68818 
1 1 1 18  13  6  o 176.113 18.897  38.933    7.9091  38.933    7.9091  0.0000    0.0000  176.113 18.897  ?       ?       0.000000       18.89697 
1 1 1 18  13  7  o 174.770 12.724  37.586    5.3318  39.006    6.1468  33.272    10.715  177.572 14.463  158.201 29.128  19.37105       32.52080 
1 1 1 18  13  8  o 431.215 31.005  245.966   32.062  0.0000    0.0000  245.966   32.062  ?       ?       431.215 31.005  0.000000       31.00471 
1 1 1 18  13  9  o 79.160  18.563  8.1315    3.4858  6.2067    4.5629  10.829    5.4018  70.655  23.174  90.400  24.251  -19.74485      33.54304 
1 1 1 18  13  10 f 115.149 14.665  16.630    3.9846  15.224    4.7703  19.876    7.2470  108.796 18.844  122.085 25.415  -13.28911      31.63889 
1 1 1 18  13  11 o 301.381 19.915  115.196   14.409  114.032   17.857  117.367   24.396  295.590 25.265  289.678 35.634  5.912018       43.68177 
1 1 1 18  13  12 o 83.836  18.519  9.1730    3.6482  9.1730    3.6482  0.0000    0.0000  83.836  18.519  ?       ?       0.000000       18.51928 
1 1 1 18  13  13 o 240.391 17.677  73.057    10.187  71.890    12.583  75.278    17.356  235.282 22.423  233.096 31.658  2.185913       38.79488 
1 1 1 18  14  0  o 228.386 12.249  63.783    6.7294  64.478    7.6866  61.503    13.924  229.194 13.958  219.005 26.900  10.18874       30.30551 
1 1 1 18  14  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  14  2  o 468.981 31.983  286.535   35.995  261.078   55.739  304.746   47.143  416.798 56.876  471.771 41.824  -54.97229      70.59798 
1 1 1 18  14  3  o 260.750 17.216  84.297    10.777  79.840    14.182  90.386    16.579  250.802 23.704  265.579 26.197  -14.77722      35.32942 
1 1 1 18  14  4  o 69.933  17.322  6.2819    2.9092  4.8518    4.0036  7.8819    4.2346  64.103  21.723  78.101  21.688  -13.99832      30.69634 
1 1 1 18  14  5  f 347.469 20.716  151.670   17.299  151.670   17.299  0.0000    0.0000  347.469 20.716  ?       ?       0.000000       20.71629 
1 1 1 18  14  6  o 630.483 41.105  557.128   62.226  517.575   69.104  726.675   143.074 591.188 48.853  511.741 118.190 79.44711       127.8884 
1 1 1 18  14  7  o 234.081 22.238  69.968    12.417  76.047    18.492  64.978    16.755  236.565 33.299  218.859 32.713  17.70590       46.67941 
1 1 1 18  14  8  o 286.127 23.561  105.354   16.132  108.457   22.765  102.224   22.862  281.087 34.254  271.406 35.760  9.681396       49.51884 
1 1 1 18  14  9  o 263.819 14.616  86.316    9.2730  86.528    10.657  85.654    18.816  262.988 16.874  250.967 31.765  12.02116       35.96844 
1 1 1 18  14  10 o 120.195 15.584  18.224    4.4159  17.760    5.4547  19.106    7.5223  117.063 20.019  118.659 26.883  -1.595551      33.51844 
1 1 1 18  14  11 o 98.211  19.557  12.609    4.4741  12.609    4.4741  0.0000    0.0000  98.211  19.557  ?       ?       0.000000       19.55735 
1 1 1 18  14  12 o 189.637 16.168  45.265    7.3318  40.062    9.0071  55.483    12.622  175.479 21.724  203.705 26.277  -28.22601      34.09478 
1 1 1 18  15  0  o 195.460 18.421  47.707    8.5901  38.456    11.526  59.263    12.883  171.139 28.927  215.076 25.294  -43.93683      38.42600 
1 1 1 18  15  1  o 101.776 50.220  -65.7541  44.493  0.0000    0.0000  -65.7541  44.493  ?       ?       101.776 50.220  0.000000       50.21964 
1 1 1 18  15  2  o 100.965 21.376  13.219    5.0480  13.219    5.0480  0.0000    0.0000  100.965 21.376  ?       ?       0.000000       21.37626 
1 1 1 18  15  3  o 65.759  18.138  5.5398    2.9727  -0.8791   4.7300  9.7308    3.8219  48.177  21.151  86.868  18.773  -38.69034      28.28008 
1 1 1 18  15  4  o 288.191 24.703  106.648   17.022  106.648   17.022  0.0000    0.0000  288.191 24.703  ?       ?       0.000000       24.70347 
1 1 1 18  15  5  o 223.044 13.963  61.454    7.4813  66.260    9.1327  51.650    13.044  230.605 16.513  197.650 28.129  32.95557       32.61835 
1 1 1 18  15  6  f 323.481 20.209  132.304   15.704  145.875   20.148  111.304   25.064  335.738 25.038  281.379 37.856  54.35904       45.38668 
1 1 1 18  15  7  o 334.608 35.730  155.660   28.418  0.0000    0.0000  155.660   28.418  ?       ?       334.608 35.730  0.000000       35.73029 
1 1 1 18  15  8  o 94.989  15.712  11.481    3.4772  14.934    4.1668  3.5581    6.3108  108.395 16.437  65.994  26.317  42.40101       31.02873 
1 1 1 18  15  9  o 169.058 15.522  35.831    6.2646  33.294    7.7674  40.551    10.596  160.744 20.480  174.539 25.934  -13.79500      33.04507 
1 1 1 18  15  10 o 145.124 20.091  27.234    6.8505  27.234    6.8505  0.0000    0.0000  145.124 20.091  ?       ?       0.000000       20.09070 
1 1 1 18  15  11 o 131.570 15.637  21.880    4.8701  20.509    6.1000  24.289    8.0876  125.179 20.922  133.915 25.953  -8.735786      33.33598 
1 1 1 18  16  0  o 291.973 21.406  107.555   14.984  0.0000    0.0000  107.555   14.984  ?       ?       291.973 21.406  0.000000       21.40556 
1 1 1 18  16  1  f 176.454 14.365  38.536    6.0667  38.120    7.7327  39.202    9.7842  174.024 18.698  174.341 23.872  -0.3168335     30.32317 
1 1 1 18  16  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  16  3  o 112.158 23.734  16.585    6.2257  16.585    6.2257  0.0000    0.0000  112.158 23.734  ?       ?       0.000000       23.73361 
1 1 1 18  16  4  o 277.508 17.382  96.343    11.587  91.852    14.095  105.705   20.350  268.162 21.964  280.943 30.491  -12.78128      37.57844 
1 1 1 18  16  5  o 307.340 17.187  118.176   12.702  116.691   15.278  121.499   22.857  302.780 21.031  299.048 32.164  3.731018       38.42969 
1 1 1 18  16  6  o 166.438 23.032  36.073    9.0071  0.0000    0.0000  36.073    9.0071  ?       ?       166.438 23.032  0.000000       23.03230 
1 1 1 18  16  7  o 157.785 15.156  31.173    5.7025  35.688    7.9526  26.395    8.1814  166.732 20.166  140.831 24.978  25.90117       32.10207 
1 1 1 18  16  8  o 195.622 16.015  48.076    7.4975  43.093    10.223  53.876    11.030  180.840 24.007  203.200 22.880  -22.35999      33.16371 
1 1 1 18  16  9  o 153.159 21.464  30.592    7.7188  30.592    7.7188  0.0000    0.0000  153.159 21.464  ?       ?       0.000000       21.46355 
1 1 1 18  17  0  o 282.099 19.656  100.257   13.303  105.913   17.676  92.868    20.204  285.685 25.909  262.195 32.621  23.48975       41.65871 
1 1 1 18  17  1  o 388.641 19.910  190.433   18.619  219.743   29.703  171.464   23.895  406.230 30.510  361.765 27.567  44.46451       41.11907 
1 1 1 18  17  2  o 314.326 20.856  125.495   15.737  125.495   15.737  0.0000    0.0000  314.326 20.856  ?       ?       0.000000       20.85555 
1 1 1 18  17  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  17  4  o 80.622  19.561  8.5147    3.7680  14.219    6.1872  5.1521    4.7506  102.797 25.142  66.542  23.602  36.25506       34.48440 
1 1 1 18  17  5  o 187.825 25.054  46.531    11.078  0.0000    0.0000  46.531    11.078  ?       ?       187.825 25.054  0.000000       25.05421 
1 1 1 18  17  6  f 134.656 13.946  22.679    4.4681  22.542    5.9152  22.860    6.8184  132.309 19.068  131.861 22.206  0.4476929      29.26967 
1 1 1 18  17  7  o 126.877 15.928  20.395    4.7717  22.135    7.4621  19.191    6.2064  128.209 25.007  120.483 22.153  7.725487       33.40787 
1 1 1 18  17  8  o 168.013 23.242  37.201    9.1754  37.201    9.1754  0.0000    0.0000  168.013 23.242  ?       ?       0.000000       23.24224 
1 1 1 18  18  0  o 221.174 15.485  60.960    8.2163  72.566    11.190  47.385    12.102  239.254 19.544  188.675 27.367  50.57916       33.62897 
1 1 1 18  18  1  o 119.163 29.101  19.525    8.2984  19.525    8.2984  0.0000    0.0000  119.163 29.101  ?       ?       0.000000       29.10087 
1 1 1 18  18  2  o 229.400 12.755  64.980    7.0362  63.849    10.540  65.889    9.4505  223.974 19.692  228.919 17.226  -4.945755      26.16314 
1 1 1 18  18  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  18  4  o 248.610 28.960  83.820    17.057  0.0000    0.0000  83.820    17.057  ?       ?       248.610 28.960  0.000000       28.96025 
1 1 1 18  18  5  o 167.825 14.116  35.173    5.6666  34.666    7.3346  35.923    8.9250  164.527 18.803  165.273 22.989  -0.7462921     29.69937 
1 1 1 18  18  6  o 276.363 19.482  97.600    12.915  101.291   18.094  93.764    18.442  274.047 27.729  261.608 29.726  12.43860       40.65110 
1 1 1 18  19  0  o 275.445 28.349  101.713   18.583  101.713   18.583  0.0000    0.0000  275.445 28.349  ?       ?       0.000000       28.34930 
1 1 1 18  19  1  o 118.336 15.916  17.752    4.4318  16.299    7.0143  18.718    5.7176  109.082 26.825  119.796 20.506  -10.71372      33.76506 
1 1 1 18  19  2  o 133.465 17.439  22.739    5.4849  18.815    9.4102  24.758    6.7501  114.623 32.511  137.784 20.951  -23.16148      38.67762 
1 1 1 18  19  3  o 55.078  17.994  3.7351    2.7524  0.0000    0.0000  3.7351    2.7524  ?       ?       55.078  17.994  0.000000       17.99435 
1 1 1 18  19  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 18  20  0  o 47.289  18.373  1.9211    3.0061  -8.8612   8.7557  3.3619    3.2007  53.008  25.187  54.448  19.366  -1.439362      31.77201 
1 1 1 18  20  1  o 215.247 14.152  57.786    7.3132  58.987    14.297  57.360    8.5110  207.090 29.422  213.135 16.673  -6.044678      33.81796 
1 1 1 18  20  2  o 105.307 21.853  14.762    5.3736  0.0000    0.0000  14.762    5.3736  ?       ?       105.307 21.853  0.000000       21.85297 
1 1 1 19  -21 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -21 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -20 17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -19 6  o 315.914 19.320  124.461   14.664  120.654   16.431  139.363   32.507  309.487 22.138  314.842 43.964  -5.355133      49.22265 
1 1 1 19  -19 7  o 454.567 30.665  268.862   33.456  268.862   33.456  0.0000    0.0000  454.567 30.665  ?       ?       0.000000       30.66478 
1 1 1 19  -19 8  o 232.580 17.170  67.148    9.5732  113.475   15.164  36.450    12.344  300.759 21.016  164.911 32.160  135.8476       38.41812 
1 1 1 19  -19 9  o 228.181 16.819  64.576    9.2000  68.124    13.455  61.460    12.608  231.048 24.493  219.491 24.194  11.55682       34.42789 
1 1 1 19  -19 10 o 453.550 33.383  271.350   36.298  0.0000    0.0000  271.350   36.298  ?       ?       453.550 33.383  0.000000       33.38308 
1 1 1 19  -19 11 o 350.872 22.599  155.262   19.041  145.178   26.968  165.286   26.890  330.244 34.325  354.894 31.718  -24.64990      46.73559 
1 1 1 19  -19 12 o 185.258 19.525  43.140    8.6013  39.483    11.189  48.422    13.448  173.805 27.586  191.550 30.070  -17.74503      40.80693 
1 1 1 19  -19 13 o 206.102 26.012  54.855    12.655  54.855    12.655  0.0000    0.0000  206.102 26.012  ?       ?       0.000000       26.01231 
1 1 1 19  -19 14 o 201.993 18.438  51.069    8.8923  43.735    12.040  59.871    13.190  182.510 28.235  215.326 25.892  -32.81621      38.30932 
1 1 1 19  -19 15 o 111.645 28.298  16.709    7.6361  22.538    11.722  12.411    10.065  127.241 36.350  98.999  34.412  28.24158       50.05558 
1 1 1 19  -19 16 o 185.108 33.572  46.634    14.451  0.0000    0.0000  46.634    14.451  ?       ?       185.108 33.572  0.000000       33.57206 
1 1 1 19  -19 17 o 96.159  28.363  12.286    7.0339  19.729    9.3694  2.6729    10.648  120.058 31.818  78.056  32.953  42.00213       45.80690 
1 1 1 19  -19 18 o 75.782  26.410  6.8503    5.9300  9.8476    8.9917  4.5432    7.8887  90.293  32.421  73.990  29.451  16.30254       43.80024 
1 1 1 19  -19 19 o 393.795 36.675  212.822   34.466  212.822   34.466  0.0000    0.0000  393.795 36.675  ?       ?       0.000000       36.67451 
1 1 1 19  -18 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -18 1  o 52.167  22.368  0.0515    5.0404  0.4430    6.4729  -0.5515   8.0337  59.617  25.451  63.836  27.804  -4.218987      37.69372 
1 1 1 19  -18 2  o 120.149 29.985  19.340    8.6695  0.0000    0.0000  19.340    8.6695  ?       ?       120.149 29.985  0.000000       29.98516 
1 1 1 19  -18 3  o 396.243 20.799  196.323   19.827  196.746   44.707  196.220   22.122  365.882 52.081  394.383 23.338  -28.50125      57.07069 
1 1 1 19  -18 4  o 253.427 15.749  79.272    9.5884  88.016    15.159  73.440    12.379  263.327 24.112  241.628 21.444  21.69870       32.26830 
1 1 1 19  -18 5  o 209.062 18.567  54.512    9.2737  62.638    12.115  43.014    14.411  222.434 22.887  178.499 34.692  43.93526       41.56147 
1 1 1 19  -18 6  o 100.578 33.988  12.793    9.8005  12.793    9.8005  0.0000    0.0000  100.578 33.988  ?       ?       0.000000       33.98825 
1 1 1 19  -18 7  o 129.137 22.246  21.391    6.6852  15.934    9.5422  26.652    9.3686  109.523 33.209  142.283 28.270  -32.76022      43.61263 
1 1 1 19  -18 8  o 93.947  26.847  11.528    6.3930  13.993    8.6675  8.5863    9.4676  103.238 31.719  88.855  33.049  14.38330       45.80757 
1 1 1 19  -18 9  o 325.864 31.515  138.615   24.484  0.0000    0.0000  138.615   24.484  ?       ?       325.864 31.515  0.000000       31.51537 
1 1 1 19  -18 10 o 157.724 18.639  31.201    6.9606  38.758    10.068  24.282    9.6340  173.773 24.692  134.889 30.323  38.88348       39.10485 
1 1 1 19  -18 11 o 241.098 16.402  71.909    9.4900  79.473    13.782  65.087    13.087  250.664 23.031  226.043 24.366  24.62167       33.52756 
1 1 1 19  -18 12 o 67.573  29.152  0.1342    8.6607  0.1342    8.6607  0.0000    0.0000  67.573  29.152  ?       ?       0.000000       29.15160 
1 1 1 19  -18 13 o 120.673 25.832  19.122    7.2986  22.775    10.126  15.173    10.529  129.697 32.428  107.549 35.198  22.14777       47.85940 
1 1 1 19  -18 14 o 61.025  25.368  1.5656    6.1636  2.6867    7.9531  -0.1204   9.7531  70.281  28.979  70.808  30.741  -0.5270386     42.24656 
1 1 1 19  -18 15 o 145.062 34.764  28.906    12.016  0.0000    0.0000  28.906    12.016  ?       ?       145.062 34.764  0.000000       34.76376 
1 1 1 19  -18 16 o 245.810 17.700  75.250    10.433  78.754    14.813  71.801    14.698  247.749 25.112  235.819 26.262  11.92987       36.33570 
1 1 1 19  -18 17 o 161.163 21.125  33.095    8.0217  26.687    12.967  37.068    10.210  137.555 37.858  168.610 25.909  -31.05482      45.87508 
1 1 1 19  -18 18 o 91.627  38.998  4.2282    15.118  4.2282    15.118  0.0000    0.0000  91.627  38.998  ?       ?       0.000000       38.99804 
1 1 1 19  -18 19 o 170.250 22.901  37.317    9.1744  40.198    11.248  31.590    15.859  174.463 27.623  146.728 42.395  27.73491       50.60018 
1 1 1 19  -18 20 o 207.997 22.129  55.289    10.942  63.605    14.834  45.368    16.204  219.319 28.705  178.455 38.725  40.86359       48.20360 
1 1 1 19  -17 0  o 250.433 16.378  77.584    9.8479  64.263    13.407  93.192    14.513  224.088 25.219  271.863 22.307  -47.77533      33.66933 
1 1 1 19  -17 1  o 307.986 18.820  117.959   13.927  137.126   32.884  113.770   15.374  312.414 44.886  301.226 21.277  11.18750       49.67397 
1 1 1 19  -17 2  f 233.854 20.154  68.436    11.268  0.0000    0.0000  68.436    11.268  ?       ?       233.854 20.154  0.000000       20.15397 
1 1 1 19  -17 3  o 170.165 17.434  36.060    7.0611  28.695    9.3331  45.919    10.798  148.362 27.053  189.809 24.108  -41.44699      36.23631 
1 1 1 19  -17 4  o 148.580 20.155  27.855    7.0434  19.615    9.9095  36.269    10.013  120.868 33.027  167.932 25.498  -47.06473      41.72432 
1 1 1 19  -17 5  o 166.210 32.959  36.846    12.758  36.846    12.758  0.0000    0.0000  166.210 32.959  ?       ?       0.000000       32.95936 
1 1 1 19  -17 6  o 77.109  26.132  7.0983    5.7936  19.772    10.169  1.0081    7.0495  121.390 33.572  63.520  26.815  57.87002       42.96629 
1 1 1 19  -17 7  o 222.495 17.975  61.430    9.5732  64.997    15.110  59.038    12.373  224.467 28.526  215.753 24.170  8.713760       37.38879 
1 1 1 19  -17 8  o 194.748 24.485  48.281    11.258  0.0000    0.0000  48.281    11.258  ?       ?       194.748 24.485  0.000000       24.48513 
1 1 1 19  -17 9  o 329.346 17.168  133.900   13.603  121.010   19.068  147.263   19.413  308.759 25.816  342.100 23.651  -33.34070      35.01172 
1 1 1 19  -17 10 o 404.494 20.848  203.919   20.290  210.566   26.179  193.918   32.112  406.933 26.796  383.656 35.056  23.27652       44.12418 
1 1 1 19  -17 11 o 316.676 24.039  126.605   18.242  126.605   18.242  0.0000    0.0000  316.676 24.039  ?       ?       0.000000       24.03931 
1 1 1 19  -17 12 o 326.946 17.272  132.155   13.585  129.906   19.279  134.373   19.145  319.962 25.161  325.841 24.516  -5.878937      35.12987 
1 1 1 19  -17 13 o 142.423 20.431  25.705    6.8242  18.617    10.511  30.870    8.9724  117.534 34.673  154.720 24.863  -37.18560      42.66542 
1 1 1 19  -17 14 o 246.887 29.304  79.279    17.126  0.0000    0.0000  79.279    17.126  ?       ?       246.887 29.304  0.000000       29.30358 
1 1 1 19  -17 15 f 275.085 16.634  93.662    10.995  95.421    13.372  89.990    19.321  276.063 20.203  261.732 31.190  14.33029       37.16125 
1 1 1 19  -17 16 o 82.410  26.308  8.5932    5.9047  13.642    8.3408  3.5209    8.3603  101.620 31.096  73.455  29.934  28.16471       43.16213 
1 1 1 19  -17 17 o 279.928 21.722  98.894    14.565  97.005    20.078  100.993   21.162  271.119 31.245  275.833 32.395  -4.713684      45.00766 
1 1 1 19  -17 18 o 241.709 24.708  74.988    14.216  74.318    17.304  76.379    24.932  236.708 31.026  227.714 46.913  8.993973       56.24445 
1 1 1 19  -17 19 o 296.269 17.890  109.538   12.737  98.832    15.358  133.123   22.795  278.376 23.058  317.640 30.083  -39.26425      37.90327 
1 1 1 19  -17 20 o 184.756 37.990  48.229    16.379  0.0000    0.0000  48.229    16.379  ?       ?       184.756 37.990  0.000000       37.98992 
1 1 1 19  -17 21 o 153.778 29.452  31.853    10.536  24.288    16.444  37.121    13.723  129.424 44.023  162.526 35.931  -33.10242      56.82467 
1 1 1 19  -16 0  o 48.108  20.905  -0.5261   4.5193  0.2231    5.7529  -1.7338   7.3038  56.117  23.976  58.860  26.043  -2.743603      35.39891 
1 1 1 19  -16 1  o 181.471 30.437  43.183    12.863  0.0000    0.0000  43.183    12.863  ?       ?       181.471 30.437  0.000000       30.43729 
1 1 1 19  -16 2  o 105.868 24.042  14.566    6.0042  16.935    8.9471  12.626    8.0985  112.981 31.582  98.917  30.707  14.06423       44.04897 
1 1 1 19  -16 3  o 69.862  26.038  4.8864    5.8826  -0.0198   8.5009  9.3946    8.1488  67.064  28.906  89.015  30.963  -21.95087      42.35888 
1 1 1 19  -16 4  o 315.354 24.461  125.224   18.478  125.224   18.478  0.0000    0.0000  315.354 24.461  ?       ?       0.000000       24.46113 
1 1 1 19  -16 5  o 268.381 15.186  88.458    9.7996  120.001   15.994  69.498    12.400  310.210 21.488  235.482 22.068  74.72751       30.80189 
1 1 1 19  -16 6  o 206.279 15.001  52.335    7.4197  53.838    11.500  51.264    9.7112  206.535 23.480  202.660 20.114  3.875519       30.91714 
1 1 1 19  -16 7  o 195.324 20.759  47.750    9.6391  0.0000    0.0000  47.750    9.6391  ?       ?       195.324 20.759  0.000000       20.75853 
1 1 1 19  -16 8  o 140.298 19.607  24.753    6.4601  29.123    11.159  22.550    7.9226  148.188 32.120  131.967 25.792  16.22125       41.19387 
1 1 1 19  -16 9  o 121.723 23.201  19.040    6.5693  15.810    9.9876  21.502    8.7215  110.041 34.091  127.861 28.931  -17.82018      44.71281 
1 1 1 19  -16 10 o 169.417 24.075  36.539    9.5702  45.411    11.977  20.868    15.918  187.971 27.179  126.411 43.306  61.56026       51.12815 
1 1 1 19  -16 11 o 149.044 21.048  28.072    7.3632  28.671    9.4656  27.154    11.718  148.505 27.411  141.996 34.521  6.508850       44.07987 
1 1 1 19  -16 12 o 240.550 17.735  71.668    10.227  65.510    13.306  80.560    15.989  227.254 24.646  251.210 26.775  -23.95576      36.39122 
1 1 1 19  -16 13 o 131.774 24.266  22.417    7.4355  30.664    14.813  19.639    8.5970  148.616 40.286  121.660 29.564  26.95628       49.96955 
1 1 1 19  -16 14 o 83.158  27.983  8.4271    6.6434  7.4285    12.822  8.7936    7.7673  93.598  37.449  86.258  30.214  7.339874       48.11797 
1 1 1 19  -16 15 o 177.144 18.476  39.234    7.7857  38.519    10.046  40.309    12.319  173.212 24.725  174.802 30.288  -1.590118      39.09878 
1 1 1 19  -16 16 o 295.209 17.927  108.218   12.717  121.962   19.946  98.807    16.506  308.118 27.090  278.503 24.809  29.61499       36.73306 
1 1 1 19  -16 17 o 98.452  32.608  12.460    9.0266  12.460    9.0266  0.0000    0.0000  98.452  32.608  ?       ?       0.000000       32.60797 
1 1 1 19  -16 18 o 262.843 18.643  86.260    11.753  75.519    17.849  94.483    15.617  238.501 31.790  272.249 24.007  -33.74739      39.83585 
1 1 1 19  -16 19 o 131.031 26.740  22.726    8.1723  6.7831    10.814  43.955    12.479  86.807  34.505  182.129 29.379  -95.32212      45.31788 
1 1 1 19  -16 20 o 167.539 29.184  37.456    11.375  0.0000    0.0000  37.456    11.375  ?       ?       167.539 29.184  0.000000       29.18364 
1 1 1 19  -16 21 o 154.865 22.476  30.951    8.1580  26.686    10.683  36.920    12.636  139.078 32.417  163.827 33.089  -24.74951      46.32204 
1 1 1 19  -16 22 o 89.256  32.165  9.6760    8.8593  20.467    11.980  -3.3470   13.161  120.350 37.346  75.595  34.090  44.75442       50.56523 
1 1 1 19  -15 0  o 231.929 26.805  68.678    14.733  0.0000    0.0000  68.678    14.733  ?       ?       231.929 26.805  0.000000       26.80542 
1 1 1 19  -15 1  o 167.461 16.738  34.756    6.6765  21.791    10.058  44.969    8.9268  127.884 32.512  189.798 19.771  -61.91425      38.05149 
1 1 1 19  -15 2  o 140.072 18.613  24.565    6.1385  29.865    9.8701  21.222    7.8390  151.695 27.981  127.865 26.273  23.82995       38.38263 
1 1 1 19  -15 3  o 182.960 22.335  42.131    9.6611  42.131    9.6611  0.0000    0.0000  182.960 22.335  ?       ?       0.000000       22.33453 
1 1 1 19  -15 4  o 137.325 16.573  23.438    5.3837  46.446    9.5188  12.615    6.5282  192.767 20.781  98.574  26.753  94.19323       33.87641 
1 1 1 19  -15 5  o 225.416 14.415  62.297    7.8037  77.044    11.102  47.897    10.971  249.579 18.559  194.805 23.823  54.77435       30.19848 
1 1 1 19  -15 6  o 201.335 22.882  50.948    10.925  0.0000    0.0000  50.948    10.925  ?       ?       201.335 22.882  0.000000       22.88163 
1 1 1 19  -15 7  o 367.948 16.312  166.171   14.454  161.592   19.123  172.276   22.077  360.366 22.086  370.699 24.811  -10.33240      33.21737 
1 1 1 19  -15 8  o 172.427 17.934  36.908    7.3564  28.210    10.510  45.261    10.300  146.603 30.682  189.586 22.971  -42.98328      38.32867 
1 1 1 19  -15 9  o 149.814 17.443  27.912    6.1909  27.279    9.2809  28.419    8.3099  145.109 27.498  149.368 23.845  -4.258545      36.39713 
1 1 1 19  -15 10 o 49.442  23.583  -9.7906   7.8254  -9.7906   7.8254  0.0000    0.0000  49.442  23.583  ?       ?       0.000000       23.58256 
1 1 1 19  -15 11 o 173.036 18.713  37.295    7.6933  38.748    12.002  36.281    10.024  172.540 29.894  168.497 25.432  4.043381       39.24838 
1 1 1 19  -15 12 o 298.250 17.703  109.800   12.690  112.074   16.564  106.569   19.745  299.038 23.123  288.719 28.706  10.31885       36.86069 
1 1 1 19  -15 13 o 55.653  25.445  -4.5689   7.6497  0.0000    0.0000  -4.5689   7.6497  ?       ?       55.653  25.445  0.000000       25.44511 
1 1 1 19  -15 14 o 153.671 20.079  29.722    7.2713  40.964    12.171  23.482    9.0675  177.184 29.488  133.481 28.971  43.70300       41.33820 
1 1 1 19  -15 15 o 218.523 14.402  58.722    7.5555  56.380    11.570  60.464    9.9762  211.097 23.079  220.301 18.941  -9.203674      29.85598 
1 1 1 19  -15 16 o 222.905 28.176  64.312    14.825  64.312    14.825  0.0000    0.0000  222.905 28.176  ?       ?       0.000000       28.17585 
1 1 1 19  -15 17 o 322.668 19.117  129.706   14.826  123.003   18.966  140.235   23.771  310.459 25.530  328.047 30.359  -17.58804      39.66675 
1 1 1 19  -15 18 o 139.368 19.519  24.603    6.3878  18.382    7.9083  36.282    10.835  117.404 28.246  166.222 27.993  -48.81879      39.76752 
1 1 1 19  -15 19 o 151.100 27.008  30.017    9.4905  0.0000    0.0000  30.017    9.4905  ?       ?       151.100 27.008  0.000000       27.00755 
1 1 1 19  -15 20 o 120.731 24.744  19.167    6.9697  9.8398    8.3701  40.258    12.587  89.536  31.365  172.999 31.288  -83.46338      44.30195 
1 1 1 19  -15 21 o 75.725  26.706  6.7720    6.0755  8.1777    7.1834  3.2400    11.387  82.362  29.040  80.856  34.103  1.506577       44.79222 
1 1 1 19  -15 22 o 154.398 31.476  32.599    11.334  32.599    11.334  0.0000    0.0000  154.398 31.476  ?       ?       0.000000       31.47566 
1 1 1 19  -15 23 o 81.874  26.464  8.6157    5.9621  4.5676    6.6602  24.947    13.377  70.177  27.324  131.204 39.219  -61.02784      47.79882 
1 1 1 19  -14 0  o 216.393 15.862  57.639    8.2292  48.474    11.752  66.456    11.527  195.286 25.538  230.866 20.908  -35.58018      33.00492 
1 1 1 19  -14 1  o 114.738 22.069  16.832    5.8913  6.8252    8.3719  26.648    8.2919  82.587  31.005  144.327 24.684  -61.73949      39.63076 
1 1 1 19  -14 2  o 260.359 20.474  84.159    12.766  84.159    12.766  0.0000    0.0000  260.359 20.474  ?       ?       0.000000       20.47427 
1 1 1 19  -14 3  o 472.749 26.153  280.291   29.733  297.159   34.182  227.852   60.269  484.465 29.363  389.259 66.520  95.20593       72.71195 
1 1 1 19  -14 4  o 227.048 15.692  63.312    8.5486  78.409    12.851  51.330    11.449  251.045 21.408  201.940 23.950  49.10553       32.12281 
1 1 1 19  -14 5  o 316.727 23.814  125.258   18.076  0.0000    0.0000  125.258   18.076  ?       ?       316.727 23.814  0.000000       23.81365 
1 1 1 19  -14 6  o 235.837 16.856  68.446    9.5338  71.182    15.238  66.686    12.222  237.050 27.112  231.170 22.170  5.880096       35.02272 
1 1 1 19  -14 7  o 170.635 17.585  36.063    7.1408  30.760    10.364  40.855    9.8526  154.135 28.913  180.146 23.192  -26.01028      37.06476 
1 1 1 19  -14 8  o 239.484 17.128  70.624    9.8374  69.880    15.696  71.105    12.624  234.304 28.323  238.742 22.156  -4.438080      35.95894 
1 1 1 19  -14 9  o 180.607 25.078  41.365    10.640  41.365    10.640  0.0000    0.0000  180.607 25.078  ?       ?       0.000000       25.07772 
1 1 1 19  -14 10 o 433.343 21.788  233.008   22.721  219.639   29.087  253.936   36.392  416.283 29.125  443.804 34.229  -27.52164      44.94364 
1 1 1 19  -14 11 o 470.918 23.487  276.479   26.619  281.776   42.763  273.128   34.011  463.233 38.588  462.979 30.600  0.2541809      49.24815 
1 1 1 19  -14 12 o 127.721 27.422  21.251    8.2028  0.0000    0.0000  21.251    8.2028  ?       ?       127.721 27.422  0.000000       27.42202 
1 1 1 19  -14 13 o 235.968 16.983  68.701    9.6104  74.177    12.602  61.092    14.856  243.634 21.651  217.987 28.944  25.64697       36.14566 
1 1 1 19  -14 14 o 250.566 14.014  76.945    8.4439  82.295    11.208  69.924    12.841  257.880 18.118  235.883 22.833  21.99741       29.14835 
1 1 1 19  -14 15 o 295.341 29.455  112.201   20.723  112.201   20.723  0.0000    0.0000  295.341 29.455  ?       ?       0.000000       29.45538 
1 1 1 19  -14 16 o 300.423 17.991  111.784   12.989  104.701   20.329  116.669   16.884  284.377 30.065  304.454 23.144  -20.07648      37.94188 
1 1 1 19  -14 17 o 379.713 20.176  179.792   18.430  175.356   23.419  187.008   29.869  370.869 26.327  377.342 33.123  -6.472992      42.31120 
1 1 1 19  -14 18 o 106.165 33.084  14.943    9.3907  0.0000    0.0000  14.943    9.3907  ?       ?       106.165 33.084  0.000000       33.08366 
1 1 1 19  -14 19 f 155.193 20.858  30.615    7.6173  31.561    10.927  29.721    10.624  153.532 30.554  148.868 30.585  4.664078       43.23220 
1 1 1 19  -14 20 o 170.512 22.308  37.184    8.9632  20.396    12.097  57.621    13.347  121.342 37.506  210.427 26.886  -89.08541      46.14728 
1 1 1 19  -14 21 o 142.146 30.432  27.354    10.128  27.354    10.128  0.0000    0.0000  142.146 30.432  ?       ?       0.000000       30.43165 
1 1 1 19  -14 22 o 124.692 22.012  20.200    6.3841  17.862    7.9019  24.596    10.834  114.754 28.620  132.710 33.743  -17.95584      44.24605 
1 1 1 19  -14 23 o 121.039 27.151  19.726    7.7382  11.214    9.4703  36.827    13.423  94.112  33.329  161.714 35.368  -67.60181      48.59729 
1 1 1 19  -13 0  o 328.168 16.834  132.264   13.292  129.821   19.264  134.485   18.365  321.834 24.989  328.370 23.318  -6.535400      34.17820 
1 1 1 19  -13 1  o 148.031 21.624  27.603    7.4999  27.359    10.715  27.837    10.501  144.383 31.617  145.915 30.780  -1.532120      44.12513 
1 1 1 19  -13 2  o 129.396 22.486  21.267    6.7695  23.302    8.8678  18.425    10.480  133.990 28.302  118.626 34.520  15.36392       44.63873 
1 1 1 19  -13 3  o 119.625 18.852  17.974    5.2645  28.579    9.3178  13.002    6.3806  149.227 26.851  100.292 26.103  48.93449       37.44766 
1 1 1 19  -13 4  o 245.327 17.125  74.012    10.079  72.038    24.552  74.412    11.053  229.875 45.848  245.536 18.789  -15.66040      49.54873 
1 1 1 19  -13 5  o 100.815 26.743  13.133    6.6149  0.0000    0.0000  13.133    6.6149  ?       ?       100.815 26.743  0.000000       26.74251 
1 1 1 19  -13 6  o 174.766 15.163  37.541    6.3344  31.950    9.7371  41.644    8.3406  158.169 26.431  183.209 19.139  -25.03972      32.63306 
1 1 1 19  -13 7  o 173.181 15.342  36.886    6.3481  31.002    9.7462  41.221    8.3662  155.588 26.921  182.216 19.311  -26.62764      33.13084 
1 1 1 19  -13 8  o 183.888 29.151  43.389    12.510  43.389    12.510  0.0000    0.0000  183.888 29.151  ?       ?       0.000000       29.15056 
1 1 1 19  -13 9  o 152.602 19.677  29.087    7.0809  26.308    10.928  31.099    9.2966  141.357 32.675  156.200 25.534  -14.84251      41.46872 
1 1 1 19  -13 10 o 81.397  26.714  8.0211    6.0632  3.6949    8.4406  12.633    8.7153  75.170  30.278  100.215 31.958  -25.04515      44.02344 
1 1 1 19  -13 11 o 163.782 29.692  34.758    11.308  0.0000    0.0000  34.758    11.308  ?       ?       163.782 29.692  0.000000       29.69232 
1 1 1 19  -13 12 o 332.335 16.833  135.682   13.462  143.337   18.999  127.964   19.077  338.921 23.362  319.418 24.936  19.50217       34.16980 
1 1 1 19  -13 13 o 261.990 17.065  84.547    10.735  84.914    13.773  83.978    17.134  260.825 22.080  256.812 28.093  4.013275       35.73134 
1 1 1 19  -13 14 o 301.893 22.692  113.939   16.418  113.939   16.418  0.0000    0.0000  301.893 22.692  ?       ?       0.000000       22.69211 
1 1 1 19  -13 15 o 62.906  24.516  3.2337    5.3653  -0.1609   7.9847  6.0280    7.2444  64.874  27.989  77.239  28.874  -12.36477      40.21294 
1 1 1 19  -13 16 o 225.821 19.337  63.506    10.441  84.435    14.542  41.239    15.000  258.819 23.530  174.491 36.768  84.32770       43.65271 
1 1 1 19  -13 17 f 93.436  33.641  10.145    9.6886  0.0000    0.0000  10.145    9.6886  ?       ?       93.436  33.641  0.000000       33.64082 
1 1 1 19  -13 18 f 315.549 17.102  123.222   12.980  109.894   17.935  137.880   18.808  293.521 25.564  330.159 23.755  -36.63834      34.89704 
1 1 1 19  -13 19 o 212.558 16.545  56.083    8.4236  42.201    11.446  72.487    12.442  179.922 27.198  239.547 21.751  -59.62480      34.82574 
1 1 1 19  -13 20 o 351.166 26.665  158.853   22.438  123.639   27.121  235.250   39.947  299.835 38.342  411.386 40.756  -111.5515      55.95670 
1 1 1 19  -13 21 o 102.642 25.979  14.012    6.4424  8.4105    7.0934  40.397    15.395  83.154  28.890  168.915 38.597  -85.76109      48.21199 
1 1 1 19  -13 22 o 72.186  26.161  5.8681    5.8711  4.0040    7.4811  8.8573    9.4734  71.299  28.579  88.279  33.015  -16.97964      43.66606 
1 1 1 19  -13 23 o 165.444 37.101  39.016    14.452  0.0000    0.0000  39.016    14.452  ?       ?       165.444 37.101  0.000000       37.10060 
1 1 1 19  -13 24 o 91.102  26.243  11.082    6.0852  7.1208    7.1546  21.444    11.571  78.700  28.825  122.618 36.431  -43.91786      46.45544 
1 1 1 19  -12 0  o 233.608 13.889  66.717    7.7979  72.890    11.603  61.633    10.530  242.628 19.986  223.043 19.760  19.58536       28.10518 
1 1 1 19  -12 1  o 113.101 30.257  16.663    8.4231  16.663    8.4231  0.0000    0.0000  113.101 30.257  ?       ?       0.000000       30.25712 
1 1 1 19  -12 2  o 236.134 14.676  68.228    8.3254  97.714    12.362  43.755    11.262  281.796 18.270  185.972 25.776  95.82391       31.59429 
1 1 1 19  -12 3  o 70.372  24.726  5.4812    5.2045  4.4049    7.6124  6.4259    7.1316  74.413  29.143  78.651  28.783  -4.237907      40.96102 
1 1 1 19  -12 4  o 141.707 25.032  25.593    8.2508  0.0000    0.0000  25.593    8.2508  ?       ?       141.707 25.032  0.000000       25.03237 
1 1 1 19  -12 5  o 221.091 15.805  59.955    8.3808  55.206    12.307  64.061    11.444  209.673 24.792  227.208 21.105  -17.53564      32.55825 
1 1 1 19  -12 6  o 296.813 16.210  107.898   11.571  133.765   17.142  86.243    15.684  328.779 21.718  262.560 25.046  66.21915       33.15019 
1 1 1 19  -12 7  o 306.175 23.352  116.547   17.131  116.547   17.131  0.0000    0.0000  306.175 23.352  ?       ?       0.000000       23.35218 
1 1 1 19  -12 8  o 126.930 19.091  20.186    5.6693  24.711    9.0346  17.247    7.2813  138.342 28.012  115.481 26.657  22.86047       38.66861 
1 1 1 19  -12 9  o 293.389 17.347  105.707   12.232  108.563   19.744  103.927   15.583  293.319 28.229  289.234 22.493  4.085236       36.09508 
1 1 1 19  -12 10 o 129.233 32.001  21.932    9.9311  0.0000    0.0000  21.932    9.9311  ?       ?       129.233 32.001  0.000000       32.00060 
1 1 1 19  -12 11 o 215.613 16.168  57.141    8.3547  66.862    10.690  41.886    13.392  232.508 19.216  179.479 32.084  53.02969       37.39821 
1 1 1 19  -12 12 o 181.766 15.664  40.667    6.8067  37.882    8.3539  46.167    11.741  174.250 20.234  190.676 26.196  -16.42557      33.10074 
1 1 1 19  -12 13 o 314.783 18.279  122.124   13.831  122.692   17.151  121.065   23.390  313.742 22.799  307.035 32.025  6.707306       39.31157 
1 1 1 19  -12 14 o 169.221 28.563  36.995    11.254  36.995    11.254  0.0000    0.0000  169.221 28.563  ?       ?       0.000000       28.56302 
1 1 1 19  -12 15 o 370.163 19.189  169.451   17.090  141.004   26.788  188.976   22.193  329.088 34.216  388.520 23.775  -59.43173      41.66530 
1 1 1 19  -12 16 o 249.929 22.768  78.457    13.587  66.390    23.076  84.861    16.810  217.752 45.369  257.814 27.428  -40.06120      53.01555 
1 1 1 19  -12 17 o 309.003 20.051  118.873   14.878  119.410   20.426  118.266   21.713  305.371 28.019  302.567 30.124  2.803802       41.14002 
1 1 1 19  -12 18 o 109.770 23.328  15.650    5.9913  26.682    8.5221  4.8689    8.4247  143.398 25.554  77.086  30.515  66.31213       39.80108 
1 1 1 19  -12 19 o 291.026 19.859  105.902   13.869  85.564    19.552  126.500   19.676  254.108 32.623  314.316 26.167  -60.20760      41.82044 
1 1 1 19  -12 20 o 176.945 30.713  41.749    12.645  41.749    12.645  0.0000    0.0000  176.945 30.713  ?       ?       0.000000       30.71287 
1 1 1 19  -12 21 o 207.566 17.575  53.827    8.7244  25.513    11.234  96.855    13.849  135.754 34.276  277.095 20.854  -141.3405      40.12176 
1 1 1 19  -12 22 f 96.447  24.612  12.334    5.7491  10.439    7.1323  15.851    9.7140  89.674  28.942  107.923 33.651  -18.24941      44.38478 
1 1 1 19  -12 23 f 158.875 35.791  35.691    13.397  0.0000    0.0000  35.691    13.397  ?       ?       158.875 35.791  0.000000       35.79071 
1 1 1 19  -12 24 o 143.969 28.548  28.036    9.5719  26.550    14.056  29.320    13.071  134.275 40.217  142.366 37.511  -8.091171      54.99499 
1 1 1 19  -11 0  o 117.950 34.940  18.066    10.656  18.066    10.656  0.0000    0.0000  117.950 34.940  ?       ?       0.000000       34.93999 
1 1 1 19  -11 1  o 266.428 16.255  86.986    10.406  134.040   19.745  68.891    12.244  327.848 25.138  235.524 21.780  92.32346       33.26063 
1 1 1 19  -11 2  o 251.433 15.855  77.425    9.5756  85.434    17.210  73.834    11.524  260.456 27.799  244.555 19.685  15.90053       34.06284 
1 1 1 19  -11 3  o 61.829  25.829  1.1167    6.4352  0.0000    0.0000  1.1167    6.4352  ?       ?       61.829  25.829  0.000000       25.82884 
1 1 1 19  -11 4  o 331.301 16.059  134.210   12.806  117.596   22.773  141.893   15.487  304.550 31.424  339.832 18.952  -35.28174      36.69644 
1 1 1 19  -11 5  o 225.194 17.252  62.315    9.3082  63.278    15.029  61.716    11.856  223.634 28.482  222.784 22.344  0.8496704      36.20044 
1 1 1 19  -11 6  o 173.048 29.509  38.376    11.886  38.376    11.886  0.0000    0.0000  173.048 29.509  ?       ?       0.000000       29.50858 
1 1 1 19  -11 7  o 90.974  25.380  10.563    5.7844  9.4461    8.1175  11.716    8.2447  90.030  30.923  97.224  31.092  -7.193848      43.85112 
1 1 1 19  -11 8  o 474.789 22.827  278.777   26.089  286.831   33.443  266.258   41.698  478.073 29.114  454.234 38.382  23.83841       48.17481 
1 1 1 19  -11 9  o 242.512 27.007  74.075    15.544  0.0000    0.0000  74.075    15.544  ?       ?       242.512 27.007  0.000000       27.00661 
1 1 1 19  -11 10 o 155.011 15.971  29.639    5.8914  24.488    8.0416  35.606    8.6558  138.537 24.961  168.646 21.766  -30.10881      33.11858 
1 1 1 19  -11 11 o 266.656 15.253  87.043    9.7788  95.181    13.742  78.695    13.918  277.313 20.674  251.184 23.214  26.12845       31.08582 
1 1 1 19  -11 12 o 248.169 16.113  75.587    9.6016  74.192    12.625  77.501    14.787  244.257 21.634  248.498 24.986  -4.240524      33.04998 
1 1 1 19  -11 13 o 152.641 28.465  30.117    10.104  30.117    10.104  0.0000    0.0000  152.641 28.465  ?       ?       0.000000       28.46524 
1 1 1 19  -11 14 o 409.394 23.895  209.167   23.514  190.203   32.789  229.248   33.740  382.563 35.922  422.247 33.369  -39.68445      49.02917 
1 1 1 19  -11 15 o 299.692 15.975  110.300   11.517  96.671    15.634  126.468   17.028  277.716 23.540  318.465 22.289  -40.74911      32.41779 
1 1 1 19  -11 16 o 98.248  33.742  11.757    9.6653  0.0000    0.0000  11.757    9.6653  ?       ?       98.248  33.742  0.000000       33.74238 
1 1 1 19  -11 17 o 367.193 19.322  167.182   17.069  160.297   27.086  171.717   21.983  351.366 32.291  369.020 24.819  -17.65372      40.72705 
1 1 1 19  -11 18 o 112.837 22.461  16.433    5.9036  20.983    8.5183  12.227    8.1893  125.916 28.667  97.472  30.967  28.44424       42.19848 
1 1 1 19  -11 19 o 169.712 22.970  36.759    9.1701  36.759    9.1701  0.0000    0.0000  169.712 22.970  ?       ?       0.000000       22.97038 
1 1 1 19  -11 20 o 241.754 15.524  72.273    9.0125  66.085    10.722  87.176    16.639  229.533 19.533  259.709 26.927  -30.17699      33.26580 
1 1 1 19  -11 21 o 495.924 22.737  311.391   27.150  190.657   42.786  392.775   35.128  356.039 51.250  552.653 26.405  -196.6138      57.65234 
1 1 1 19  -11 22 o 208.236 23.431  55.712    11.575  0.0000    0.0000  55.712    11.575  ?       ?       208.236 23.431  0.000000       23.43057 
1 1 1 19  -11 23 o 174.986 20.174  39.009    8.3667  22.982    9.7889  82.459    16.118  128.881 31.687  250.586 27.071  -121.7055      41.67585 
1 1 1 19  -11 24 o 127.762 22.752  21.369    6.7605  6.2485    8.9619  41.337    10.299  80.313  31.571  177.711 24.668  -97.39810      40.06555 
1 1 1 19  -10 0  o 161.043 19.211  32.211    7.3219  37.264    10.648  27.677    10.085  171.375 26.597  146.396 29.554  24.97957       39.75916 
1 1 1 19  -10 1  o 200.640 17.544  49.552    8.4128  53.790    11.582  44.819    12.240  207.575 23.527  187.976 27.809  19.59880       36.42570 
1 1 1 19  -10 2  o 350.299 30.170  154.376   25.267  0.0000    0.0000  154.376   25.267  ?       ?       350.299 30.170  0.000000       30.17035 
1 1 1 19  -10 3  o 121.655 23.393  18.820    6.6212  27.103    9.6446  11.436    9.1062  145.272 28.518  97.720  32.761  47.55139       43.43438 
1 1 1 19  -10 4  o 192.281 17.854  45.543    8.1936  49.914    11.228  40.562    11.984  199.914 23.725  178.479 28.792  21.43491       37.30790 
1 1 1 19  -10 5  o 293.769 17.286  105.708   12.205  109.297   13.813  92.925    26.067  298.207 19.290  266.120 41.961  32.08716       46.18275 
1 1 1 19  -10 6  o 188.141 17.896  43.627    8.0308  43.570    9.0980  43.829    17.090  187.435 20.436  181.892 40.007  5.542801       44.92437 
1 1 1 19  -10 7  o 261.855 13.147  83.532    8.2846  96.445    12.100  72.136    11.367  280.348 17.972  241.886 19.634  38.46187       26.61699 
1 1 1 19  -10 8  o 111.768 23.462  15.961    6.1288  19.661    14.267  15.123    6.7869  124.864 40.979  108.349 26.230  16.51443       48.65449 
1 1 1 19  -10 9  o 128.724 26.261  21.267    7.8844  0.0000    0.0000  21.267    7.8844  ?       ?       128.724 26.261  0.000000       26.26099 
1 1 1 19  -10 10 o 155.421 17.003  29.859    6.2761  27.711    9.1474  31.770    8.6270  147.184 26.727  158.858 23.176  -11.67397      35.37619 
1 1 1 19  -10 11 o 255.341 20.117  80.604    12.301  89.129    16.563  70.116    18.371  266.524 26.073  233.140 33.608  33.38385       42.53613 
1 1 1 19  -10 12 o 224.479 26.130  63.536    13.897  63.536    13.897  0.0000    0.0000  224.479 26.130  ?       ?       0.000000       26.12976 
1 1 1 19  -10 13 o 259.409 15.454  82.468    9.6347  78.422    11.272  93.440    18.563  252.076 18.654  271.407 28.767  -19.33047      34.28595 
1 1 1 19  -10 14 o 60.222  23.904  2.5396    5.1834  7.8212    6.0761  -11.5783  9.9342  80.649  26.755  56.467  26.830  24.18122       37.89037 
1 1 1 19  -10 15 o 124.086 33.090  20.404    10.094  0.0000    0.0000  20.404    10.094  ?       ?       124.086 33.090  0.000000       33.09011 
1 1 1 19  -10 16 o 100.839 25.486  13.228    6.2065  11.866    8.0561  15.216    9.7349  96.728  30.712  108.307 33.674  -11.57830      45.57604 
1 1 1 19  -10 17 o 290.788 17.024  104.306   11.899  100.069   18.539  107.275   15.517  279.884 27.804  292.786 22.116  -12.90176      35.52673 
1 1 1 19  -10 18 o 258.703 21.377  83.870    13.232  83.870    13.232  0.0000    0.0000  258.703 21.377  ?       ?       0.000000       21.37671 
1 1 1 19  -10 19 o 98.162  23.277  12.569    5.4323  16.862    6.9840  5.9943    8.6433  113.193 26.092  80.343  31.171  32.84947       40.64981 
1 1 1 19  -10 20 o 201.027 16.939  50.281    8.1446  43.801    12.461  55.114    10.761  182.235 29.317  208.615 21.683  -26.38077      36.46412 
1 1 1 19  -10 21 o 110.112 33.437  16.441    9.6685  0.0000    0.0000  16.441    9.6685  ?       ?       110.112 33.437  0.000000       33.43689 
1 1 1 19  -10 22 o 444.703 22.694  251.204   24.284  238.174   30.770  272.725   39.544  424.994 30.186  445.531 37.100  -20.53729      47.82909 
1 1 1 19  -10 23 o 344.120 19.065  148.881   15.777  85.637    24.171  195.823   20.824  241.854 42.971  392.175 22.083  -150.3214      48.31360 
1 1 1 19  -10 24 f 79.150  27.753  7.6496    6.5546  7.6496    6.5546  0.0000    0.0000  79.150  27.753  ?       ?       0.000000       27.75328 
1 1 1 19  -9  0  o 251.356 13.204  76.974    7.9843  84.535    11.464  69.851    11.127  262.390 18.210  238.083 19.530  24.30682       26.70188 
1 1 1 19  -9  1  o 221.019 20.211  60.320    10.665  0.0000    0.0000  60.320    10.665  ?       ?       221.019 20.211  0.000000       20.21077 
1 1 1 19  -9  2  o 496.702 18.151  301.702   21.729  341.807   31.024  263.082   30.444  525.987 24.498  459.896 27.546  66.09119       36.86391 
1 1 1 19  -9  3  o 185.901 14.018  42.239    6.2449  45.345    9.4675  39.847    8.3087  191.281 20.838  179.479 19.487  11.80180       28.53028 
1 1 1 19  -9  4  o 114.695 19.046  16.493    5.0890  24.306    7.9287  11.020    6.6363  138.491 24.616  93.474  27.544  45.01627       36.94053 
1 1 1 19  -9  5  o 328.475 29.578  135.224   23.205  135.224   23.205  0.0000    0.0000  328.475 29.578  ?       ?       0.000000       29.57846 
1 1 1 19  -9  6  o 116.132 21.813  17.070    5.8912  16.800    10.053  17.212    7.2705  114.588 33.935  115.740 26.581  -1.152023      43.10611 
1 1 1 19  -9  7  o 309.824 17.431  117.510   12.986  117.002   21.084  117.820   16.483  305.475 28.934  308.891 22.252  -3.416046      36.50114 
1 1 1 19  -9  8  o 264.661 26.752  87.627    16.859  0.0000    0.0000  87.627    16.859  ?       ?       264.661 26.752  0.000000       26.75154 
1 1 1 19  -9  9  o 354.420 16.719  153.616   14.265  160.815   20.256  146.531   20.093  360.448 23.404  343.638 24.378  16.81033       33.79423 
1 1 1 19  -9  10 o 229.241 16.697  64.486    9.1773  66.847    11.646  60.617    14.907  232.346 20.987  218.680 28.947  13.66646       35.75445 
1 1 1 19  -9  11 o 318.270 20.149  124.885   15.403  124.885   15.403  0.0000    0.0000  318.270 20.149  ?       ?       0.000000       20.14902 
1 1 1 19  -9  12 o 163.656 16.907  33.086    6.5839  34.501    9.0369  31.484    9.6117  165.541 23.252  157.125 26.265  8.416336       35.07800 
1 1 1 19  -9  13 o 99.175  24.230  12.679    5.7510  10.327    6.9886  17.614    10.122  90.918  28.571  116.239 33.954  -25.32143      44.37529 
1 1 1 19  -9  14 f 176.106 25.483  39.381    10.520  0.0000    0.0000  39.381    10.520  ?       ?       176.106 25.483  0.000000       25.48308 
1 1 1 19  -9  15 o 281.338 17.255  97.432    11.663  94.471    14.539  102.777   19.537  275.334 22.056  284.179 28.877  -8.844879      36.33636 
1 1 1 19  -9  16 o 122.033 20.987  18.918    5.9602  18.243    7.0994  20.530    10.970  118.589 25.552  124.122 35.069  -5.532944      43.38988 
1 1 1 19  -9  17 o 168.667 21.452  35.852    8.5381  35.852    8.5381  0.0000    0.0000  168.667 21.452  ?       ?       0.000000       21.45247 
1 1 1 19  -9  18 o 97.725  21.493  12.328    4.9328  19.870    7.1012  5.2956    6.8572  123.782 24.629  73.864  27.987  49.91760       37.28129 
1 1 1 19  -9  19 o 67.709  24.285  5.0395    5.0435  7.3387    6.9013  2.4039    7.3888  79.964  28.438  67.825  27.946  12.13957       39.87098 
1 1 1 19  -9  20 o 213.630 21.115  57.617    10.748  0.0000    0.0000  57.617    10.748  ?       ?       213.630 21.115  0.000000       21.11516 
1 1 1 19  -9  21 o 234.432 18.371  68.750    10.314  53.977    13.929  86.682    15.347  202.074 29.414  259.858 24.762  -57.78331      38.44949 
1 1 1 19  -9  22 o 273.074 19.382  93.719    12.695  95.328    17.671  92.003    18.249  270.180 27.473  264.206 29.091  5.973969       40.01350 
1 1 1 19  -9  23 o 123.624 27.813  20.631    8.0997  20.631    8.0997  0.0000    0.0000  123.624 27.813  ?       ?       0.000000       27.81347 
1 1 1 19  -9  24 o 75.292  22.730  7.3587    4.4771  9.4729    5.4623  3.0309    7.8150  84.628  25.003  69.615  28.718  15.01381       38.07657 
1 1 1 19  -9  25 o 289.240 20.363  106.372   14.129  68.648    19.195  150.977   20.872  219.169 37.632  339.978 25.617  -120.8089      45.52346 
1 1 1 19  -8  0  o 245.361 21.763  74.414    12.758  0.0000    0.0000  74.414    12.758  ?       ?       245.361 21.763  0.000000       21.76326 
1 1 1 19  -8  1  o 90.390  28.131  10.102    6.7920  31.759    11.824  -0.5636   8.2976  156.803 32.309  66.089  28.523  90.71377       43.09829 
1 1 1 19  -8  2  o 136.376 20.486  23.246    6.5367  24.058    9.6159  22.548    8.9128  136.636 29.976  132.451 28.703  4.185532       41.50227 
1 1 1 19  -8  3  o 497.213 21.045  303.287   25.205  319.766   35.564  286.656   35.727  506.865 29.186  478.857 31.072  28.00815       42.62973 
1 1 1 19  -8  4  o 250.595 22.741  77.688    13.608  77.688    13.608  0.0000    0.0000  250.595 22.741  ?       ?       0.000000       22.74084 
1 1 1 19  -8  5  o 187.472 17.163  43.185    7.6820  55.701    10.538  28.988    11.223  212.320 20.825  149.788 32.006  62.53178       38.18472 
1 1 1 19  -8  6  o 266.557 15.352  86.728    9.8377  83.141    12.090  93.757    16.925  260.107 19.392  274.499 25.843  -14.39136      32.30974 
1 1 1 19  -8  7  o 89.986  27.747  10.051    6.6254  0.0000    0.0000  10.051    6.6254  ?       ?       89.986  27.747  0.000000       27.74706 
1 1 1 19  -8  8  o 363.270 15.390  160.920   13.467  174.118   20.984  151.678   17.560  375.517 23.260  351.195 20.803  24.32196       31.20590 
1 1 1 19  -8  9  o 73.752  24.781  6.3323    5.2099  14.235    8.6868  1.8927    6.5109  105.829 31.596  64.173  26.315  41.65557       41.11919 
1 1 1 19  -8  10 o 177.602 27.809  40.072    11.533  40.072    11.533  0.0000    0.0000  177.602 27.809  ?       ?       0.000000       27.80860 
1 1 1 19  -8  11 o 224.520 17.850  62.026    9.5958  76.271    14.634  51.281    12.710  247.064 24.872  201.535 26.784  45.52844       36.55159 
1 1 1 19  -8  12 o 68.515  24.389  5.0684    5.0771  -2.9341   6.8476  14.839    7.5663  55.115  24.744  107.074 28.691  -51.95932      37.88765 
1 1 1 19  -8  13 o 326.141 29.599  134.656   23.052  0.0000    0.0000  134.656   23.052  ?       ?       326.141 29.599  0.000000       29.59858 
1 1 1 19  -8  14 o 299.190 15.596  109.659   11.226  103.792   15.550  116.045   16.225  288.784 22.480  305.576 22.143  -16.79214      31.55462 
1 1 1 19  -8  15 o 156.159 14.828  30.040    5.5231  26.364    7.5567  34.255    8.0926  144.296 22.419  165.372 20.723  -21.07588      30.53016 
1 1 1 19  -8  16 o 92.239  23.571  10.995    5.2679  6.1480    6.8203  18.162    8.2938  76.620  28.130  117.561 29.322  -40.94099      40.63356 
1 1 1 19  -8  17 o 163.424 18.032  33.265    6.9963  30.807    9.5142  36.160    10.324  154.514 26.456  167.718 26.365  -13.20381      37.35040 
1 1 1 19  -8  18 o 288.370 16.827  102.646   11.664  107.597   14.771  94.444    19.010  293.496 20.985  270.428 29.600  23.06793       36.28420 
1 1 1 19  -8  19 o 417.506 28.521  224.106   28.576  0.0000    0.0000  224.106   28.576  ?       ?       417.506 28.521  0.000000       28.52145 
1 1 1 19  -8  20 o 71.557  24.173  6.1511    4.9572  4.2141    6.8696  8.2557    7.1606  70.463  27.659  83.115  29.018  -12.65173      40.08755 
1 1 1 19  -8  21 o 245.657 15.344  74.680    9.0545  89.114    11.454  50.627    14.785  267.304 17.851  193.590 32.805  73.71432       37.34694 
1 1 1 19  -8  22 o 200.011 25.561  52.032    12.061  52.032    12.061  0.0000    0.0000  200.011 25.561  ?       ?       0.000000       25.56083 
1 1 1 19  -8  23 o 142.482 21.904  26.256    7.2938  26.015    8.4575  26.956    14.408  140.023 25.975  135.573 40.742  4.450287       48.31792 
1 1 1 19  -8  24 o 262.899 18.586  87.151    11.721  57.880    14.235  148.776   20.654  207.517 29.221  337.788 25.515  -130.2704      38.79272 
1 1 1 19  -8  25 o 149.955 30.608  30.980    10.706  0.0000    0.0000  30.980    10.706  ?       ?       149.955 30.608  0.000000       30.60824 
1 1 1 19  -7  0  o 78.644  31.034  4.5600    8.6893  0.0000    0.0000  4.5600    8.6893  ?       ?       78.644  31.034  0.000000       31.03430 
1 1 1 19  -7  1  f 98.658  23.430  12.423    5.4971  14.908    7.4892  9.5197    8.0941  107.822 28.387  90.633  30.885  17.18851       41.94847 
1 1 1 19  -7  2  o 118.056 20.809  17.535    5.7143  17.815    7.7141  17.194    8.5064  117.806 27.608  115.599 30.165  2.207016       40.89183 
1 1 1 19  -7  3  o 527.170 40.455  354.236   51.094  354.236   51.094  0.0000    0.0000  527.170 40.455  ?       ?       0.000000       40.45512 
1 1 1 19  -7  4  o 282.487 15.443  97.325    10.492  91.996    14.745  102.790   14.933  273.020 22.572  288.959 21.560  -15.93872      31.21491 
1 1 1 19  -7  5  o 232.036 14.697  65.690    8.1906  64.630    11.941  66.632    11.256  228.675 21.897  232.607 20.245  -3.931854      29.82163 
1 1 1 19  -7  6  f 668.068 39.415  567.220   63.288  0.0000    0.0000  567.220   63.288  ?       ?       668.068 39.415  0.000000       39.41451 
1 1 1 19  -7  7  o 331.028 15.586  133.622   12.421  135.536   17.490  131.674   17.643  331.765 21.960  326.826 22.497  4.939636       31.43823 
1 1 1 19  -7  8  o 276.722 14.571  93.358    9.7005  96.156    11.787  87.486    17.077  280.241 17.509  264.627 27.114  15.61426       32.27531 
1 1 1 19  -7  9  o 381.668 20.901  179.096   19.185  184.866   22.077  161.297   38.774  386.770 23.758  349.543 47.148  37.22684       52.79591 
1 1 1 19  -7  10 o 364.442 20.588  163.385   18.040  164.230   20.591  160.595   37.423  364.348 23.535  349.142 45.477  15.20615       51.20591 
1 1 1 19  -7  11 o 272.611 14.487  90.717    9.5006  82.636    16.901  94.450    11.487  256.338 27.753  277.550 17.228  -21.21207      32.66523 
1 1 1 19  -7  12 o 316.617 21.136  123.859   16.064  0.0000    0.0000  123.859   16.064  ?       ?       316.617 21.136  0.000000       21.13589 
1 1 1 19  -7  13 o 253.815 17.960  79.307    10.934  71.610    21.589  81.963    12.681  232.521 39.893  257.277 20.588  -24.75565      44.89267 
1 1 1 19  -7  14 o 140.468 16.746  24.476    5.5672  25.784    7.0044  22.232    9.1741  143.208 20.873  130.442 29.788  12.76541       36.37299 
1 1 1 19  -7  15 o 385.051 19.334  182.955   17.916  183.506   22.820  182.069   28.925  382.959 24.815  377.061 32.079  5.898438       40.55681 
1 1 1 19  -7  16 o 102.058 28.179  13.561    7.1712  13.561    7.1712  0.0000    0.0000  102.058 28.179  ?       ?       0.000000       28.17897 
1 1 1 19  -7  17 o 266.006 14.169  86.720    9.0665  81.867    16.175  88.943    10.948  253.573 26.829  268.533 16.974  -14.96072      31.74720 
1 1 1 19  -7  18 o 82.946  21.756  8.8828    4.4097  10.152    5.6995  6.9897    6.9603  88.605  25.358  79.226  28.515  9.378609       38.15946 
1 1 1 19  -7  19 o 138.092 27.442  25.053    8.8265  0.0000    0.0000  25.053    8.8265  ?       ?       138.092 27.442  0.000000       27.44221 
1 1 1 19  -7  20 o 117.641 17.962  17.512    4.9399  17.642    7.9114  17.430    6.3243  114.875 28.630  115.669 23.451  -0.7942276     37.00822 
1 1 1 19  -7  21 o 327.432 20.557  134.915   16.168  130.845   22.732  139.082   23.000  315.137 30.249  325.546 29.588  -10.40909      42.31348 
1 1 1 19  -7  22 o 237.640 19.716  71.220    11.210  71.220    11.210  0.0000    0.0000  237.640 19.716  ?       ?       0.000000       19.71608 
1 1 1 19  -7  23 o 180.968 14.703  40.705    6.3686  33.727    9.9938  45.476    8.2639  159.306 26.945  189.918 18.248  -30.61209      32.54214 
1 1 1 19  -7  24 o 263.248 22.528  89.165    14.180  75.961    23.335  96.896    17.855  223.929 44.729  270.304 27.755  -46.37466      52.64050 
1 1 1 19  -6  0  o 123.340 20.055  19.049    5.7669  20.664    7.0561  15.800    10.008  127.786 23.746  111.922 34.026  15.86453       41.49228 
1 1 1 19  -6  1  o 349.853 18.034  149.578   15.180  153.313   19.100  143.171   25.013  353.008 22.529  338.250 30.974  14.75812       38.30048 
1 1 1 19  -6  2  o 374.591 20.743  172.056   18.685  172.056   18.685  0.0000    0.0000  374.591 20.743  ?       ?       0.000000       20.74258 
1 1 1 19  -6  3  o 236.131 13.845  67.918    7.8583  61.021    10.137  78.303    12.439  222.856 19.024  252.297 20.601  -29.44122      28.04103 
1 1 1 19  -6  4  o 196.771 12.962  47.173    6.1232  49.293    8.3777  44.742    8.9717  200.423 17.489  190.421 19.804  10.00125       26.42127 
1 1 1 19  -6  5  o 268.507 18.765  88.370    12.088  0.0000    0.0000  88.370    12.088  ?       ?       268.507 18.765  0.000000       18.76480 
1 1 1 19  -6  6  o 187.962 15.465  43.246    6.9557  49.652    11.728  39.771    8.6391  199.454 24.896  179.269 20.319  20.18524       32.13551 
1 1 1 19  -6  7  o 238.085 14.042  69.090    8.0355  80.818    11.690  58.582    11.064  256.598 19.005  217.729 21.322  38.86841       28.56191 
1 1 1 19  -6  8  o 176.027 20.172  38.382    8.4178  38.994    10.575  37.322    13.906  176.112 25.624  169.542 35.130  6.569275       43.48246 
1 1 1 19  -6  9  o 64.554  29.298  -5.3427   9.9076  -5.3427   9.9076  0.0000    0.0000  64.554  29.298  ?       ?       0.000000       29.29811 
1 1 1 19  -6  10 o 386.259 17.102  182.386   15.908  187.736   22.382  176.923   22.615  389.588 23.912  377.763 24.936  11.82535       34.54819 
1 1 1 19  -6  11 o 232.143 14.081  65.796    7.8545  62.339    11.104  69.258    11.112  224.449 20.726  236.967 19.598  -12.51831      28.52467 
1 1 1 19  -6  12 o 428.199 22.713  226.787   23.396  0.0000    0.0000  226.787   23.396  ?       ?       428.199 22.713  0.000000       22.71272 
1 1 1 19  -6  13 o 71.093  22.446  6.1764    4.3085  7.9406    6.3004  4.6267    5.9049  81.649  27.248  69.520  26.052  12.12926       37.69823 
1 1 1 19  -6  14 o 353.547 21.192  154.763   18.005  150.330   25.486  159.180   25.441  343.560 31.062  354.186 30.036  -10.62576      43.20884 
1 1 1 19  -6  15 f 290.544 21.317  104.878   14.848  104.878   14.848  0.0000    0.0000  290.544 21.317  ?       ?       0.000000       21.31673 
1 1 1 19  -6  16 o 168.860 14.406  35.073    5.8170  34.334    7.9543  35.922    8.5287  165.548 20.328  169.070 21.371  -3.521912      29.49525 
1 1 1 19  -6  17 o 364.550 18.982  164.461   16.649  169.140   27.030  161.601   21.134  362.321 31.205  358.411 24.573  3.909302       39.71864 
1 1 1 19  -6  18 o 374.223 31.875  181.873   28.524  0.0000    0.0000  181.873   28.524  ?       ?       374.223 31.875  0.000000       31.87502 
1 1 1 19  -6  19 o 254.380 15.459  79.810    9.4493  85.875    12.160  70.565    15.012  262.361 19.334  234.048 27.067  28.31313       33.26285 
1 1 1 19  -6  20 o 100.112 19.606  12.885    4.5691  6.3348    7.0971  17.522    5.9711  77.067  28.624  116.394 22.056  -39.32730      36.13577 
1 1 1 19  -6  21 o 176.673 24.950  40.499    10.346  40.499    10.346  0.0000    0.0000  176.673 24.950  ?       ?       0.000000       24.95041 
1 1 1 19  -6  22 o 276.081 15.923  94.647    10.568  94.452    13.256  94.987    17.507  273.488 20.220  269.517 27.282  3.971008       33.95786 
1 1 1 19  -6  23 o 101.791 20.537  13.505    4.8727  9.5660    6.8369  17.572    6.9466  86.022  28.374  114.521 25.752  -28.49847      38.31763 
1 1 1 19  -6  24 o 190.798 41.100  54.007    18.372  0.0000    0.0000  54.007    18.372  ?       ?       190.798 41.100  0.000000       41.10031 
1 1 1 19  -5  0  o 774.408 35.014  751.341   65.293  696.636   83.767  836.034   104.228 734.491 47.494  796.775 54.512  -62.28442      72.29985 
1 1 1 19  -5  1  o 399.674 21.332  195.895   20.509  195.895   20.509  0.0000    0.0000  399.674 21.332  ?       ?       0.000000       21.33201 
1 1 1 19  -5  2  o 186.203 14.661  42.366    6.5376  42.435    8.0273  42.231    11.267  185.762 18.130  183.518 26.170  2.244400       31.83638 
1 1 1 19  -5  3  o 81.423  23.662  8.2976    4.9271  5.8388    6.0202  13.286    8.5747  74.249  26.544  103.141 31.522  -28.89213      41.20972 
1 1 1 19  -5  4  o 340.211 19.094  141.623   15.620  0.0000    0.0000  141.623   15.620  ?       ?       340.211 19.094  0.000000       19.09351 
1 1 1 19  -5  5  o 384.775 16.748  180.528   15.520  173.094   26.880  184.246   19.009  372.594 30.139  387.797 20.376  -15.20331      36.38034 
1 1 1 19  -5  6  o 188.545 14.283  43.420    6.4532  45.633    9.6576  41.634    8.6739  192.017 21.185  183.586 19.887  8.430511       29.05672 
1 1 1 19  -5  7  o 383.134 17.255  179.196   15.919  183.066   28.548  177.450   19.177  382.503 31.185  380.249 20.971  2.254028       37.58075 
1 1 1 19  -5  8  o 154.622 26.836  30.324    9.6547  30.324    9.6547  0.0000    0.0000  154.622 26.836  ?       ?       0.000000       26.83635 
1 1 1 19  -5  9  o 405.852 16.496  201.012   16.130  203.434   21.198  197.681   24.859  406.705 21.668  399.309 25.926  7.396851       33.78847 
1 1 1 19  -5  10 o 558.879 25.743  386.913   34.641  375.149   44.283  405.464   55.608  545.301 33.803  561.082 41.342  -15.78143      53.40237 
1 1 1 19  -5  11 o 70.642  24.875  5.4723    5.2695  0.0000    0.0000  5.4723    5.2695  ?       ?       70.642  24.875  0.000000       24.87517 
1 1 1 19  -5  12 o 204.393 13.437  51.029    6.5939  44.536    9.3693  57.402    9.2818  189.263 20.850  215.874 17.972  -26.61159      27.52696 
1 1 1 19  -5  13 o 413.057 22.557  211.373   22.409  215.860   32.750  207.423   30.729  411.357 33.260  404.154 31.748  7.203003       45.98013 
1 1 1 19  -5  14 o 178.917 18.518  39.699    7.8833  39.699    7.8833  0.0000    0.0000  178.917 18.518  ?       ?       0.000000       18.51804 
1 1 1 19  -5  15 o 92.838  19.765  11.008    4.2940  10.281    5.6671  11.988    6.5797  89.489  25.178  96.369  27.135  -6.880470      37.01654 
1 1 1 19  -5  16 o 327.083 17.140  131.686   13.488  125.119   22.005  135.639   17.070  312.973 29.470  330.145 21.534  -17.17175      36.49903 
1 1 1 19  -5  17 o 113.466 23.548  16.635    6.2391  0.0000    0.0000  16.635    6.2391  ?       ?       113.466 23.548  0.000000       23.54794 
1 1 1 19  -5  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -5  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -5  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -5  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -5  22 o 188.690 25.444  46.477    11.296  53.497    15.787  39.114    16.169  196.922 34.461  163.509 41.032  33.41280       53.58371 
1 1 1 19  -5  23 o 258.185 20.449  84.749    12.643  0.0000    0.0000  84.749    12.643  ?       ?       258.185 20.449  0.000000       20.44950 
1 1 1 19  -5  24 o 285.526 16.532  101.990   11.347  96.588    14.023  112.236   19.312  274.681 21.312  290.522 27.876  -15.84079      35.08955 
1 1 1 19  -4  0  o 595.825 35.229  444.956   50.450  444.956   50.450  0.0000    0.0000  595.825 35.229  ?       ?       0.000000       35.22914 
1 1 1 19  -4  1  o 287.865 15.874  101.033   10.990  101.480   14.145  100.351   17.455  287.556 20.510  284.627 25.677  2.928223       32.86301 
1 1 1 19  -4  2  o 146.558 13.500  26.277    4.7229  27.053    6.4208  25.361    6.9715  147.910 18.376  142.639 20.861  5.271149       27.80055 
1 1 1 19  -4  3  o 468.529 24.722  270.223   27.866  273.840   57.173  269.096   31.913  456.479 52.854  466.073 28.498  -9.593994      60.04745 
1 1 1 19  -4  4  o 193.981 15.788  46.039    7.3299  0.0000    0.0000  46.039    7.3299  ?       ?       193.981 15.788  0.000000       15.78809 
1 1 1 19  -4  5  o 329.022 14.030  131.659   11.119  123.059   14.648  143.352   17.080  317.025 19.229  341.861 20.793  -24.83588      28.32166 
1 1 1 19  -4  6  o 502.359 19.468  308.530   23.566  322.999   36.367  298.055   30.942  509.820 29.675  491.243 26.184  18.57681       39.57547 
1 1 1 19  -4  7  o 223.531 25.082  62.210    13.302  62.210    13.302  0.0000    0.0000  223.531 25.082  ?       ?       0.000000       25.08201 
1 1 1 19  -4  8  o 569.194 25.930  400.373   35.539  406.121   45.575  391.453   56.769  569.018 33.322  551.839 42.949  17.17834       54.35914 
1 1 1 19  -4  9  o 314.897 15.207  120.919   11.527  121.055   16.245  120.781   16.358  313.478 21.597  313.068 21.778  0.4101257      30.67120 
1 1 1 19  -4  10 o 403.816 32.246  205.448   31.176  0.0000    0.0000  205.448   31.176  ?       ?       403.816 32.246  0.000000       32.24561 
1 1 1 19  -4  11 o 384.594 19.045  181.514   17.629  191.101   28.568  175.619   22.403  389.710 30.609  376.149 24.808  13.56100       39.40020 
1 1 1 19  -4  12 o 186.321 13.196  42.424    5.8974  39.877    10.426  43.622    7.1513  177.809 24.976  188.442 15.866  -10.63341      29.58958 
1 1 1 19  -4  13 o 138.533 25.456  24.552    8.2001  24.552    8.2001  0.0000    0.0000  138.533 25.456  ?       ?       0.000000       25.45576 
1 1 1 19  -4  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -4  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -4  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -4  17 o 120.042 18.196  18.141    5.1084  18.247    5.6481  17.668    11.975  119.846 20.241  116.071 37.505  3.774590       42.61816 
1 1 1 19  -4  18 o 216.148 17.143  57.921    8.8727  59.980    10.219  51.616    17.882  219.140 19.520  193.512 39.611  25.62807       44.15958 
1 1 1 19  -4  19 o 165.524 25.206  35.403    9.7552  35.403    9.7552  0.0000    0.0000  165.524 25.206  ?       ?       0.000000       25.20611 
1 1 1 19  -4  20 o 303.426 19.223  115.197   14.009  110.629   15.869  131.336   29.827  295.470 22.413  305.801 41.469  -10.33060      47.13801 
1 1 1 19  -4  21 o 71.092  23.869  6.1679    4.8336  7.3052    6.3010  4.5416    7.5348  78.008  27.221  72.918  28.860  5.090088       39.67223 
1 1 1 19  -4  22 o 220.143 20.539  61.559    10.790  0.0000    0.0000  61.559    10.790  ?       ?       220.143 20.539  0.000000       20.53893 
1 1 1 19  -4  23 o 267.621 15.631  89.218    10.055  95.065    12.625  79.077    16.628  274.155 19.196  243.066 28.901  31.08899       34.69530 
1 1 1 19  -4  24 o 181.620 15.004  41.182    6.5203  39.032    9.8160  42.880    8.7228  172.330 24.265  183.030 20.069  -10.69997      31.48874 
1 1 1 19  -3  0  o 618.778 34.728  478.866   51.671  478.866   51.671  0.0000    0.0000  618.778 34.728  ?       ?       0.000000       34.72810 
1 1 1 19  -3  1  o 453.287 19.245  250.967   21.013  242.026   29.712  259.915   29.722  442.250 27.971  458.756 26.954  -16.50629      38.84488 
1 1 1 19  -3  2  o 51.910  20.314  1.9678    3.6963  2.4353    5.0768  1.4404    5.3923  59.868  23.691  58.342  23.938  1.526241       33.67958 
1 1 1 19  -3  3  o 521.361 29.570  337.001   37.068  0.0000    0.0000  337.001   37.068  ?       ?       521.361 29.570  0.000000       29.57050 
1 1 1 19  -3  4  o 631.323 25.339  490.512   38.543  480.206   54.424  500.881   54.591  618.253 36.627  631.924 35.931  -13.67059      51.30827 
1 1 1 19  -3  5  o 664.752 26.628  545.125   42.647  557.247   60.344  533.027   60.281  664.994 37.742  649.711 38.605  15.28278       53.98889 
1 1 1 19  -3  6  o 339.871 28.332  143.681   23.036  143.681   23.036  0.0000    0.0000  339.871 28.332  ?       ?       0.000000       28.33232 
1 1 1 19  -3  7  o 462.745 24.698  264.074   27.492  263.583   38.821  264.568   38.939  457.257 35.443  458.091 35.485  -0.8342896     50.15358 
1 1 1 19  -3  8  o 698.446 28.113  604.903   47.308  612.735   66.829  597.036   66.977  693.585 40.081  684.025 40.743  9.559570       57.15298 
1 1 1 19  -3  9  o 217.175 23.409  58.636    12.080  0.0000    0.0000  58.636    12.080  ?       ?       217.175 23.409  0.000000       23.40913 
1 1 1 19  -3  10 o 102.461 17.902  13.183    4.2673  6.5017    7.2340  16.748    5.2847  79.412  29.001  115.430 19.668  -36.01740      35.04095 
1 1 1 19  -3  11 o 341.389 22.540  144.116   18.474  155.970   34.138  139.207   21.968  345.683 41.750  333.562 27.524  12.12103       50.00690 
1 1 1 19  -3  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -3  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -3  14 o 371.523 18.491  169.963   16.534  170.033   26.879  169.920   20.970  365.366 30.757  369.185 23.652  -3.819244      38.79993 
1 1 1 19  -3  15 o 104.109 26.591  14.106    6.7064  0.0000    0.0000  14.106    6.7064  ?       ?       104.109 26.591  0.000000       26.59059 
1 1 1 19  -3  16 o 107.737 17.231  14.599    4.3310  8.1176    5.4006  26.279    7.2498  80.501  25.090  144.098 21.496  -63.59705      33.03900 
1 1 1 19  -3  17 o 55.551  21.026  2.8368    3.8680  0.2693    6.6559  4.1460    4.7530  60.274  25.771  63.725  23.468  -3.450577      34.85578 
1 1 1 19  -3  18 o 97.434  20.354  12.220    4.6332  9.5487    6.7823  14.557    6.3443  87.116  28.231  105.356 25.268  -18.24036      37.88810 
1 1 1 19  -3  19 o 48.184  21.371  -1.4041   4.9478  -1.4041   4.9478  0.0000    0.0000  48.184  21.371  ?       ?       0.000000       21.37123 
1 1 1 19  -3  20 o 228.768 15.258  64.797    8.3786  69.752    13.819  61.916    10.536  232.671 24.993  221.674 19.899  10.99663       31.94680 
1 1 1 19  -3  21 o 205.519 25.381  54.927    12.326  0.0000    0.0000  54.927    12.326  ?       ?       205.519 25.381  0.000000       25.38109 
1 1 1 19  -3  22 o 243.010 17.747  74.083    10.340  79.188    14.538  68.859    14.709  247.042 24.707  228.585 27.185  18.45726       36.73500 
1 1 1 19  -3  23 o 265.596 18.353  88.988    11.696  90.682    16.462  87.263    16.619  262.295 26.354  256.535 27.249  5.759094       37.90843 
1 1 1 19  -3  24 o 51.201  22.079  0.0519    4.9636  0.0519    4.9636  0.0000    0.0000  51.201  22.079  ?       ?       0.000000       22.07875 
1 1 1 19  -2  0  o 526.217 21.792  339.109   27.625  336.497   39.026  341.732   39.109  520.300 31.212  524.432 31.028  -4.132751      44.01073 
1 1 1 19  -2  1  o 226.883 12.968  62.619    7.0734  65.590    10.012  59.660    9.9945  231.400 18.065  220.459 18.962  10.94157       26.18979 
1 1 1 19  -2  2  o 221.467 18.158  60.123    9.6233  0.0000    0.0000  60.123    9.6233  ?       ?       221.467 18.158  0.000000       18.15780 
1 1 1 19  -2  3  o 664.434 24.501  542.365   39.234  539.607   60.116  544.412   51.783  654.661 38.202  661.319 32.533  -6.658752      50.17794 
1 1 1 19  -2  4  o 299.242 15.412  109.093   11.097  91.201    17.680  120.722   14.254  270.739 27.427  314.128 18.882  -43.38913      33.29827 
1 1 1 19  -2  5  o 533.982 29.415  353.767   37.774  353.767   37.774  0.0000    0.0000  533.982 29.415  ?       ?       0.000000       29.41470 
1 1 1 19  -2  6  o 230.557 13.129  64.704    7.2779  65.961    10.071  63.329    10.530  231.932 18.129  226.971 19.402  4.961548       26.55394 
1 1 1 19  -2  7  o 127.096 14.936  19.899    4.4955  19.645    5.5562  20.381    7.6495  125.517 18.923  126.412 25.935  -0.8953857     32.10501 
1 1 1 19  -2  8  o 616.352 30.791  473.976   45.673  0.0000    0.0000  473.976   45.673  ?       ?       616.352 30.791  0.000000       30.79140 
1 1 1 19  -2  9  o 183.349 21.312  41.751    9.2583  0.0000    0.0000  41.751    9.2583  ?       ?       183.349 21.312  0.000000       21.31246 
1 1 1 19  -2  10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -2  11 o 40.408  18.816  -4.0417   4.4680  -6.3387   5.5954  0.0000    7.4222  43.134  20.389  63.477  27.179  -20.34280      33.97707 
1 1 1 19  -2  12 o 186.725 23.436  43.741    10.333  43.741    10.333  0.0000    0.0000  186.725 23.436  ?       ?       0.000000       23.43574 
1 1 1 19  -2  13 o 134.388 16.470  22.406    5.2321  16.788    7.7382  27.138    7.1013  113.550 28.323  147.091 20.558  -33.54115      34.99788 
1 1 1 19  -2  14 o 183.583 14.029  41.341    6.1706  41.481    7.8603  41.117    9.9615  182.957 18.030  180.578 23.399  2.379013       29.53958 
1 1 1 19  -2  15 o 377.180 23.889  178.008   21.641  0.0000    0.0000  178.008   21.641  ?       ?       377.180 23.889  0.000000       23.88885 
1 1 1 19  -2  16 o 261.795 13.920  83.970    8.7666  94.144    16.277  79.812    10.405  272.947 24.978  254.276 17.047  18.67130       30.24085 
1 1 1 19  -2  17 o 195.204 14.187  46.876    6.6405  51.070    8.5140  40.363    10.610  202.811 17.561  177.330 25.517  25.48097       30.97644 
1 1 1 19  -2  18 o 298.250 27.356  114.330   19.479  114.330   19.479  0.0000    0.0000  298.250 27.356  ?       ?       0.000000       27.35643 
1 1 1 19  -2  19 o 170.061 16.836  36.083    6.8215  34.603    9.5116  37.651    9.7884  163.452 24.888  170.826 24.429  -7.374588      34.87423 
1 1 1 19  -2  20 o 279.424 18.616  97.768    12.486  98.414    17.629  97.119    17.688  275.108 26.885  273.058 27.193  2.050140       38.23947 
1 1 1 19  -2  21 o 145.998 23.934  27.833    8.1441  0.0000    0.0000  27.833    8.1441  ?       ?       145.998 23.934  0.000000       23.93412 
1 1 1 19  -2  22 o 57.312  20.926  3.5152    3.7661  0.1051    5.1119  7.5634    5.5697  52.199  22.457  77.312  25.614  -25.11242      34.06459 
1 1 1 19  -2  23 o 49.482  19.543  1.8978    3.4486  6.1438    5.6229  -0.6624   4.3662  72.034  25.664  46.384  20.344  25.65054       32.74909 
1 1 1 19  -1  0  o 589.586 24.272  426.943   34.474  437.375   48.703  416.466   48.806  591.784 34.235  576.864 35.212  14.91986       49.11119 
1 1 1 19  -1  1  o 297.708 19.763  108.568   14.124  0.0000    0.0000  108.568   14.124  ?       ?       297.708 19.763  0.000000       19.76259 
1 1 1 19  -1  2  o 435.313 16.810  230.831   17.633  236.475   27.010  226.639   23.279  438.009 25.654  429.799 22.513  8.210632       34.13200 
1 1 1 19  -1  3  f 396.622 16.847  191.712   16.095  180.146   28.455  197.153   19.518  380.038 31.290  401.392 20.206  -21.35410      37.24736 
1 1 1 19  -1  4  o 761.505 42.799  738.183   78.367  738.183   78.367  0.0000    0.0000  761.505 42.799  ?       ?       0.000000       42.79895 
1 1 1 19  -1  5  o 229.134 12.797  63.876    7.0507  59.412    8.3204  75.247    13.280  220.505 15.733  246.865 22.530  -26.36028      27.47917 
1 1 1 19  -1  6  o 376.551 14.973  172.597   13.585  167.812   20.737  176.194   17.980  369.076 23.394  379.314 19.701  -10.23792      30.58452 
1 1 1 19  -1  7  f 469.051 21.315  269.968   24.074  279.838   37.992  263.346   31.118  471.983 33.561  460.490 28.125  11.49316       43.78725 
1 1 1 19  -1  8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  -1  9  o 161.241 20.151  32.314    7.6736  32.314    7.6736  0.0000    0.0000  161.241 20.151  ?       ?       0.000000       20.15132 
1 1 1 19  -1  10 o 350.002 15.547  149.550   13.104  138.849   18.605  160.085   18.460  334.928 23.152  360.398 21.312  -25.46979      31.46733 
1 1 1 19  -1  11 f 236.859 23.460  69.927    13.239  69.927    13.239  0.0000    0.0000  236.859 23.460  ?       ?       0.000000       23.46012 
1 1 1 19  -1  12 o 217.610 14.143  57.930    7.3902  50.234    9.1655  72.231    12.494  201.444 19.073  241.080 21.698  -39.63634      28.88955 
1 1 1 19  -1  13 o 302.944 15.725  112.471   11.462  100.514   18.629  119.755   14.539  281.881 27.734  311.411 19.435  -29.53003      33.86550 
1 1 1 19  -1  14 o 291.651 26.240  107.328   18.279  0.0000    0.0000  107.328   18.279  ?       ?       291.651 26.240  0.000000       26.23994 
1 1 1 19  -1  15 o 135.899 15.678  22.907    5.0498  18.465    6.8286  28.267    7.5017  119.546 24.485  149.615 21.375  -30.06931      32.50221 
1 1 1 19  -1  16 o 399.910 19.515  198.323   18.784  199.928   30.585  197.351   23.803  392.424 32.576  395.553 25.054  -3.128754      41.09616 
1 1 1 19  -1  17 o 87.841  24.433  10.016    5.3694  10.016    5.3694  0.0000    0.0000  87.841  24.433  ?       ?       0.000000       24.43296 
1 1 1 19  -1  18 o 240.975 17.473  72.176    10.096  70.946    14.490  73.336    14.076  234.901 25.984  239.558 24.691  -4.657318      35.84420 
1 1 1 19  -1  19 o 245.128 16.973  74.749    9.9823  73.018    13.831  76.633    14.422  238.589 24.352  244.208 24.806  -5.619064      34.76138 
1 1 1 19  -1  20 o 33.297  16.330  -8.6175   4.4741  0.0000    0.0000  -8.6175   4.4741  ?       ?       33.297  16.330  0.000000       16.32955 
1 1 1 19  -1  21 o 213.260 16.699  56.866    8.5293  52.891    11.962  60.976    12.165  201.317 25.160  217.286 23.567  -15.96887      34.47305 
1 1 1 19  -1  22 o 60.921  20.646  4.4625    3.6165  8.3546    4.8356  -0.4777   5.4479  79.678  23.521  52.308  22.838  27.36982       32.78419 
1 1 1 19  -1  23 o 254.246 18.617  81.843    11.348  81.843    11.348  0.0000    0.0000  254.246 18.617  ?       ?       0.000000       18.61745 
1 1 1 19  0   0  o 61.139  23.966  2.7381    5.1519  0.0000    0.0000  2.7381    5.1519  ?       ?       61.139  23.966  0.000000       23.96616 
1 1 1 19  0   1  o 656.856 24.000  529.636   37.995  557.447   58.225  509.010   50.142  666.851 36.303  639.453 32.587  27.39813       48.78336 
1 1 1 19  0   2  o 375.001 16.371  171.320   14.786  178.044   26.212  168.182   17.907  378.709 28.887  370.687 20.084  8.021454       35.18287 
1 1 1 19  0   3  o 199.043 14.965  48.391    7.1385  48.567    8.2191  47.848    14.403  199.023 17.277  194.035 31.850  4.987534       36.23411 
1 1 1 19  0   4  o 320.492 20.419  125.972   15.717  125.972   15.717  0.0000    0.0000  320.492 20.419  ?       ?       0.000000       20.41925 
1 1 1 19  0   5  o 149.657 12.389  27.344    4.4363  26.871    6.5628  27.742    6.0201  147.248 18.896  150.029 16.915  -2.780884      25.36115 
1 1 1 19  0   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  0   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  0   8  o 228.463 14.199  63.690    7.7931  64.959    12.609  62.905    9.9130  228.741 23.151  226.244 18.305  2.496994       29.51382 
1 1 1 19  0   9  o 280.095 13.630  95.584    9.1893  103.039   12.834  87.740    13.164  289.754 18.442  266.727 20.602  23.02664       27.65050 
1 1 1 19  0   10 o 218.295 14.993  58.313    7.8534  58.313    7.8534  0.0000    0.0000  218.295 14.993  ?       ?       0.000000       14.99271 
1 1 1 19  0   11 o 198.151 12.256  47.892    5.8344  52.045    8.5574  44.284    7.9754  205.552 17.408  189.442 17.641  16.11008       24.78351 
1 1 1 19  0   12 o 486.735 22.447  293.600   26.306  284.257   29.071  335.828   61.805  477.230 25.322  493.317 52.710  -16.08685      58.47717 
1 1 1 19  0   13 o 357.155 22.313  158.626   19.144  0.0000    0.0000  158.626   19.144  ?       ?       357.155 22.313  0.000000       22.31350 
1 1 1 19  0   14 o 460.728 24.867  266.032   27.557  268.815   38.888  263.225   39.055  454.405 35.736  449.090 36.332  5.315338       50.96107 
1 1 1 19  0   15 o 181.998 15.730  40.892    6.8438  47.076    9.7969  34.997    9.5645  193.676 21.304  165.540 24.686  28.13567       32.60720 
1 1 1 19  0   16 o 331.401 29.275  141.315   23.182  141.315   23.182  0.0000    0.0000  331.401 29.275  ?       ?       0.000000       29.27490 
1 1 1 19  0   17 f 232.813 16.462  67.096    9.1929  66.108    13.022  68.078    12.979  227.945 24.024  231.579 23.542  -3.633347      33.63620 
1 1 1 19  0   18 o 99.375  17.824  12.586    4.1193  16.211    6.3351  9.9302    5.4219  111.159 24.287  87.185  24.661  23.97401       34.61250 
1 1 1 19  0   19 o 209.236 23.914  56.328    11.863  0.0000    0.0000  56.328    11.863  ?       ?       209.236 23.914  0.000000       23.91366 
1 1 1 19  0   20 o 262.504 15.060  85.401    9.5042  81.958    15.554  87.452    12.006  250.793 26.069  263.653 18.990  -12.86026      32.25197 
1 1 1 19  0   21 o 411.281 23.741  217.798   23.473  201.501   33.033  234.419   33.360  379.978 36.456  414.038 33.664  -34.05933      49.62174 
1 1 1 19  0   22 o 183.973 16.277  42.502    7.1548  42.502    7.1548  0.0000    0.0000  183.973 16.277  ?       ?       0.000000       16.27655 
1 1 1 19  0   23 o 151.032 19.078  29.212    6.8015  28.792    8.2077  30.133    12.152  147.655 23.836  144.399 35.185  3.255997       42.49862 
1 1 1 19  1   0  o 586.023 22.974  421.204   32.441  393.981   45.621  449.051   46.140  561.591 33.805  600.753 31.927  -39.16156      46.49859 
1 1 1 19  1   1  o 249.522 13.136  75.723    7.8853  82.751    10.791  67.670    11.550  260.191 17.277  234.518 20.610  25.67285       26.89361 
1 1 1 19  1   2  f 388.852 15.218  183.991   14.259  184.731   18.635  182.946   22.146  388.530 19.933  385.498 23.914  3.031647       31.13164 
1 1 1 19  1   3  o 521.785 38.626  344.437   48.313  344.437   48.313  0.0000    0.0000  521.785 38.626  ?       ?       0.000000       38.62611 
1 1 1 19  1   4  o 372.231 20.486  169.844   18.339  168.399   25.721  171.338   26.155  367.772 29.209  370.892 29.452  -3.120178      41.47972 
1 1 1 19  1   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  1   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  1   7  o 370.584 16.129  167.568   14.396  166.173   17.269  170.746   26.066  368.130 19.500  369.552 29.459  -1.421722      35.32850 
1 1 1 19  1   8  o 252.416 14.417  77.743    8.7493  82.364    14.202  74.917    11.108  257.739 23.067  246.846 18.779  10.89346       29.74510 
1 1 1 19  1   9  o 125.142 23.299  19.893    6.7801  19.893    6.7801  0.0000    0.0000  125.142 23.299  ?       ?       0.000000       23.29871 
1 1 1 19  1   10 f 160.231 13.096  31.423    5.0220  31.784    6.2831  30.786    8.3565  160.525 16.445  156.438 22.796  4.087631       28.10843 
1 1 1 19  1   11 o 87.464  17.365  9.6839    3.5375  10.113    5.5242  9.3857    4.6056  88.923  24.801  85.603  22.126  3.319145       33.23587 
1 1 1 19  1   12 o 551.776 42.904  404.189   56.705  0.0000    0.0000  404.189   56.705  ?       ?       551.776 42.904  0.000000       42.90437 
1 1 1 19  1   13 o 255.513 14.556  79.992    8.9423  81.848    14.682  78.897    11.275  255.253 24.110  252.572 18.621  2.680984       30.46427 
1 1 1 19  1   14 o 166.432 12.777  33.960    5.0946  38.878    7.7438  30.207    6.7646  176.759 18.416  155.598 18.361  21.16061       26.00541 
1 1 1 19  1   15 o 306.844 27.431  120.133   20.107  120.133   20.107  0.0000    0.0000  306.844 27.431  ?       ?       0.000000       27.43090 
1 1 1 19  1   16 o 66.801  20.365  5.5902    3.5819  10.147    5.5047  2.2438    4.7172  88.388  24.795  56.997  22.745  31.39113       33.64742 
1 1 1 19  1   17 o 256.334 14.995  81.030    9.2388  86.014    15.172  78.093    11.647  259.678 24.490  249.831 19.464  9.846329       31.28290 
1 1 1 19  1   18 o 145.584 24.790  27.634    8.4013  0.0000    0.0000  27.634    8.4013  ?       ?       145.584 24.790  0.000000       24.79047 
1 1 1 19  1   19 o 37.058  16.811  -1.7486   3.2568  -7.0242   4.6273  3.4298    4.5845  36.219  17.496  60.031  22.852  -23.81260      28.78020 
1 1 1 19  1   20 o 154.914 16.248  30.096    5.9863  28.806    8.2548  31.528    8.6942  148.432 23.843  155.369 23.947  -6.937469      33.79243 
1 1 1 19  1   21 o 117.212 23.152  18.171    6.3190  18.171    6.3190  0.0000    0.0000  117.212 23.152  ?       ?       0.000000       23.15211 
1 1 1 19  1   22 o 91.534  18.178  10.873    3.8755  10.342    5.1121  11.591    5.9427  87.901  23.597  92.583  25.686  -4.681343      34.87952 
1 1 1 19  2   0  o 516.231 21.222  326.343   26.393  316.879   31.829  347.173   47.221  506.830 26.100  524.692 37.525  -17.86191      45.70978 
1 1 1 19  2   1  o 328.523 13.130  131.132   10.393  116.138   13.430  153.515   16.408  308.208 18.129  354.224 19.259  -46.01633      26.44971 
1 1 1 19  2   2  o 206.174 16.876  52.077    8.3267  52.077    8.3267  0.0000    0.0000  206.174 16.876  ?       ?       0.000000       16.87617 
1 1 1 19  2   3  o 308.288 14.301  115.677   10.615  108.821   14.899  122.746   15.127  297.598 20.870  316.393 19.904  -18.79510      28.83977 
1 1 1 19  2   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  2   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  2   6  o 336.038 15.213  137.664   12.310  142.959   21.867  135.207   14.894  338.960 26.942  332.200 18.646  6.760010       32.76555 
1 1 1 19  2   7  o 60.485  19.609  4.3423    3.2720  1.6956    4.3292  7.8682    4.9968  53.964  21.702  79.539  24.013  -25.57474      32.36716 
1 1 1 19  2   8  o 340.472 27.525  144.899   22.432  144.899   22.432  0.0000    0.0000  340.472 27.525  ?       ?       0.000000       27.52507 
1 1 1 19  2   9  o 319.079 16.203  124.563   12.441  134.118   19.923  118.456   15.928  328.024 25.354  309.582 21.443  18.44208       33.20645 
1 1 1 19  2   10 o 72.582  18.323  6.7055    3.2107  4.6942    4.7289  8.4256    4.3732  66.051  23.535  81.269  21.829  -15.21815      32.09975 
1 1 1 19  2   11 o 222.315 22.939  61.832    12.135  0.0000    0.0000  61.832    12.135  ?       ?       222.315 22.939  0.000000       22.93896 
1 1 1 19  2   12 o 102.999 16.709  13.318    4.0127  13.832    5.6200  12.783    5.7312  103.615 23.060  99.418  24.126  4.197243       33.37436 
1 1 1 19  2   13 o 358.347 16.752  157.901   14.452  147.957   23.104  164.294   18.524  341.120 28.309  363.566 21.197  -22.44543      35.36509 
1 1 1 19  2   14 o 178.703 17.097  39.610    7.2864  40.995    9.0240  37.014    12.351  180.602 21.093  167.474 31.708  13.12778       38.08277 
1 1 1 19  2   15 o 44.792  18.048  1.1762    3.0001  2.1025    3.3327  -2.7823   6.8892  50.226  19.391  55.110  24.774  -4.884533      31.46082 
1 1 1 19  2   16 o 133.816 14.505  22.214    4.6113  22.525    7.2791  22.006    5.9598  131.963 23.720  131.848 19.294  0.1149445      30.57591 
1 1 1 19  2   17 o 230.400 24.345  68.015    13.337  0.0000    0.0000  68.015    13.337  ?       ?       230.400 24.345  0.000000       24.34505 
1 1 1 19  2   18 o 251.454 14.561  78.148    8.8019  84.490    11.123  67.524    14.396  260.005 17.828  227.491 26.721  32.51418       32.12214 
1 1 1 19  2   19 o 162.665 13.597  32.777    5.2910  29.805    8.7914  34.465    6.6252  150.587 25.062  165.747 16.788  -15.16025      30.16556 
1 1 1 19  2   20 o 299.806 27.549  118.700   19.717  118.700   19.717  0.0000    0.0000  299.806 27.549  ?       ?       0.000000       27.54898 
1 1 1 19  2   21 o 136.230 16.466  23.470    5.3058  27.771    7.3362  18.752    7.6829  146.215 21.418  117.025 27.638  29.19015       34.96503 
1 1 1 19  2   22 o 75.506  20.705  7.5064    3.8867  8.0108    5.3839  6.9573    5.6168  78.407  25.130  74.749  25.721  3.657936       35.95942 
1 1 1 19  3   0  o 579.565 23.501  412.756   32.815  420.399   46.058  404.876   46.765  579.972 33.030  568.412 34.237  11.56055       47.57311 
1 1 1 19  3   1  o 433.401 24.611  231.572   25.645  231.572   25.645  0.0000    0.0000  433.401 24.611  ?       ?       0.000000       24.61055 
1 1 1 19  3   2  o 401.171 16.475  196.217   15.922  202.486   22.317  189.716   22.723  405.694 22.878  392.242 24.112  13.45212       33.23858 
1 1 1 19  3   3  o 451.278 20.758  249.705   22.555  256.723   35.390  244.905   29.269  452.518 32.613  444.359 27.417  8.159088       42.60630 
1 1 1 19  3   4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  3   5  o 168.495 12.812  34.660    5.1727  33.984    6.4315  35.898    8.7042  166.269 16.229  169.760 21.736  -3.491318      27.12602 
1 1 1 19  3   6  o 260.137 12.876  82.376    8.0614  84.763    14.226  81.247    9.7841  261.611 22.749  257.799 15.796  3.811462       27.69565 
1 1 1 19  3   7  o 249.739 15.273  76.243    9.1644  72.120    10.374  90.893    19.555  242.304 17.860  267.967 30.786  -25.66359      35.59148 
1 1 1 19  3   8  o 60.207  19.703  4.2837    3.2992  1.2916    4.0040  10.611    5.8225  50.945  20.732  91.187  25.472  -40.24222      32.84307 
1 1 1 19  3   9  o 329.556 14.851  132.674   11.786  129.099   16.405  136.487   16.943  323.117 21.146  332.237 21.234  -9.120422      29.96766 
1 1 1 19  3   10 f 309.145 19.810  118.060   14.707  0.0000    0.0000  118.060   14.707  ?       ?       309.145 19.810  0.000000       19.80995 
1 1 1 19  3   11 o 401.566 19.118  198.911   18.482  198.716   23.338  199.240   30.266  398.730 24.360  394.395 32.063  4.334534       40.26725 
1 1 1 19  3   12 o 199.101 15.053  48.745    7.1821  46.710    10.163  50.776    10.152  192.801 22.240  201.467 21.188  -8.665848      30.71740 
1 1 1 19  3   13 o 159.609 13.256  31.297    5.0619  34.815    7.9243  28.873    6.5792  166.611 20.107  152.042 18.291  14.56892       27.18130 
1 1 1 19  3   14 o 154.322 13.370  29.311    4.9321  29.311    4.9321  0.0000    0.0000  154.322 13.370  ?       ?       0.000000       13.36988 
1 1 1 19  3   15 o 79.149  19.885  8.0857    3.7944  5.9822    4.6731  12.156    6.5003  70.439  23.466  96.238  26.925  -25.79925      35.71585 
1 1 1 19  3   16 o 142.057 24.838  26.254    8.2084  0.0000    0.0000  26.254    8.2084  ?       ?       142.057 24.838  0.000000       24.83801 
1 1 1 19  3   17 o 150.812 15.531  28.353    5.5739  24.437    7.4656  33.285    8.3783  137.165 23.383  161.094 22.127  -23.92909      32.19208 
1 1 1 19  3   18 o 263.121 21.069  87.889    13.272  93.360    23.583  85.352    16.056  256.766 39.291  255.789 26.378  0.9774628      47.32376 
1 1 1 19  3   19 o 60.022  20.652  4.2379    3.6212  2.7659    4.0980  9.4824    7.7352  55.666  21.500  86.780  30.168  -31.11437      37.04506 
1 1 1 19  3   20 o 211.889 18.648  56.917    9.4421  59.615    11.200  50.288    17.556  215.000 21.882  183.669 40.666  31.33090       46.17914 
1 1 1 19  3   21 o 92.447  17.753  11.062    3.8184  11.788    4.7028  9.6582    6.5411  94.406  21.159  85.438  27.728  8.967918       34.87856 
1 1 1 19  4   0  o 579.174 33.271  420.175   46.326  420.175   46.326  0.0000    0.0000  579.174 33.271  ?       ?       0.000000       33.27108 
1 1 1 19  4   1  o 502.140 19.625  308.560   23.745  295.839   33.164  321.941   34.014  488.116 28.263  509.507 27.757  -21.39038      39.61390 
1 1 1 19  4   2  o 621.566 24.165  475.937   36.194  493.660   43.758  437.550   64.399  630.387 28.829  580.578 46.329  49.80896       54.56605 
1 1 1 19  4   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  4   4  o 173.219 12.136  36.582    5.0431  34.083    6.7767  39.684    7.5498  166.329 17.120  179.501 17.650  -13.17198      24.58892 
1 1 1 19  4   5  o 179.100 11.977  39.096    5.1489  39.221    6.4196  38.869    8.6211  178.903 15.001  176.939 20.564  1.963913       25.45441 
1 1 1 19  4   6  o 330.728 14.792  133.424   11.781  142.541   20.788  129.111   14.298  338.420 25.634  324.423 18.330  13.99643       31.51349 
1 1 1 19  4   7  o 177.751 12.073  38.545    5.1504  38.545    5.1504  0.0000    0.0000  177.751 12.073  ?       ?       0.000000       12.07350 
1 1 1 19  4   8  o 300.920 15.529  110.785   11.243  123.549   26.455  107.971   12.421  309.210 36.117  296.552 17.426  12.65842       40.10139 
1 1 1 19  4   9  o 97.989  17.225  12.090    3.9263  5.9343    7.4624  14.447    4.6170  77.983  29.273  107.040 18.537  -29.05711      34.64907 
1 1 1 19  4   10 o 386.326 31.410  190.718   29.043  0.0000    0.0000  190.718   29.043  ?       ?       386.326 31.410  0.000000       31.40999 
1 1 1 19  4   11 o 373.387 18.037  171.824   16.211  173.709   26.022  170.629   20.724  369.243 29.434  369.539 23.348  -0.2965088     37.57030 
1 1 1 19  4   12 o 371.425 20.779  171.488   18.558  165.335   25.979  177.900   26.520  358.954 30.260  372.809 29.711  -13.85553      42.40739 
1 1 1 19  4   13 o 117.938 21.261  17.785    5.8311  17.785    5.8311  0.0000    0.0000  117.938 21.261  ?       ?       0.000000       21.26118 
1 1 1 19  4   14 o 248.586 16.505  76.422    9.8490  76.096    13.702  76.770    14.167  245.125 23.439  245.854 24.180  -0.7290802     33.67590 
1 1 1 19  4   15 o 230.290 12.246  64.985    6.7840  60.803    11.765  67.068    8.3035  218.864 22.590  233.164 14.828  -14.29944      27.02170 
1 1 1 19  4   16 o 100.071 21.270  13.022    4.9803  0.0000    0.0000  13.022    4.9803  ?       ?       100.071 21.270  0.000000       21.27044 
1 1 1 19  4   17 o 60.726  21.377  4.1983    3.8915  -0.0004   7.1022  5.9996    4.6519  60.795  26.314  70.000  23.415  -9.204235      35.22289 
1 1 1 19  4   18 o 34.354  15.253  -0.8109   2.5267  -0.4564   3.1007  -1.5115   4.3590  39.520  17.243  44.430  19.860  -4.910046      26.30091 
1 1 1 19  4   19 o 260.665 24.354  88.460    15.149  88.460    15.149  0.0000    0.0000  260.665 24.354  ?       ?       0.000000       24.35399 
1 1 1 19  4   20 o 54.266  19.168  3.3420    3.1307  1.4254    3.6683  8.4807    6.0065  48.786  19.848  80.809  26.592  -32.02264      33.18278 
1 1 1 19  5   0  o 713.662 32.673  637.859   56.144  685.400   88.903  606.320   72.410  721.068 51.406  685.826 43.964  35.24207       67.64201 
1 1 1 19  5   1  o 446.061 20.271  244.012   21.773  244.966   34.076  243.355   28.304  441.736 32.173  442.971 26.588  -1.235107      41.73796 
1 1 1 19  5   2  o 109.014 22.979  15.138    5.8568  0.0000    0.0000  15.138    5.8568  ?       ?       109.014 22.979  0.000000       22.97899 
1 1 1 19  5   3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  5   4  o 357.996 15.662  156.427   13.503  164.790   18.803  147.521   19.404  365.743 21.388  345.286 23.416  20.45648       31.71404 
1 1 1 19  5   5  o 332.209 16.851  135.063   13.471  148.981   21.320  125.814   17.379  345.901 25.714  318.816 22.728  27.08469       34.31864 
1 1 1 19  5   6  o 399.721 23.530  198.032   22.606  198.032   22.606  0.0000    0.0000  399.721 23.530  ?       ?       0.000000       23.52963 
1 1 1 19  5   7  o 203.255 12.421  50.404    6.0657  48.693    9.5145  51.576    7.8732  198.040 20.182  204.895 16.044  -6.855011      25.78190 
1 1 1 19  5   8  o 204.289 10.830  50.810    5.3222  49.365    7.0319  52.748    8.1433  200.651 14.616  207.037 16.426  -6.386581      21.98783 
1 1 1 19  5   9  o 99.317  19.470  12.547    4.5014  0.0000    0.0000  12.547    4.5014  ?       ?       99.317  19.470  0.000000       19.46997 
1 1 1 19  5   10 o 180.192 10.841  39.599    4.6942  44.190    6.4285  34.355    6.8708  189.734 14.136  166.410 17.357  23.32474       22.38483 
1 1 1 19  5   11 o 317.182 18.764  124.491   14.304  138.093   19.646  109.145   20.868  331.187 24.750  291.349 30.100  39.83807       38.96877 
1 1 1 19  5   12 o 93.427  19.474  11.184    4.2499  11.184    4.2499  0.0000    0.0000  93.427  19.474  ?       ?       0.000000       19.47402 
1 1 1 19  5   13 o 217.254 12.459  57.810    6.5072  54.598    9.9674  60.196    8.5905  208.735 20.024  220.609 16.243  -11.87421      25.78408 
1 1 1 19  5   14 o 344.465 18.628  147.646   15.433  134.071   21.095  163.282   22.639  322.703 27.333  356.994 26.456  -34.29105      38.03967 
1 1 1 19  5   15 o 96.727  26.075  12.395    6.2265  0.0000    0.0000  12.395    6.2265  ?       ?       96.727  26.075  0.000000       26.07524 
1 1 1 19  5   16 o 219.338 15.684  59.781    8.2506  52.435    16.873  62.089    9.4584  193.042 37.557  222.678 17.740  -29.63597      41.53639 
1 1 1 19  5   17 o 58.372  16.909  4.3359    2.5198  4.7588    3.0278  3.3831    4.5448  61.381  18.726  59.617  22.739  1.763393       29.45704 
1 1 1 19  5   18 o 232.725 22.147  69.635    12.294  69.635    12.294  0.0000    0.0000  232.725 22.147  ?       ?       0.000000       22.14704 
1 1 1 19  5   19 o 74.428  16.905  7.1903    2.9682  5.6308    3.2918  13.973    6.8650  66.007  19.385  101.002 27.444  -34.99517      33.60021 
1 1 1 19  5   20 o 101.425 24.370  13.878    5.8926  0.0000    0.0000  13.878    5.8926  ?       ?       101.425 24.370  0.000000       24.36953 
1 1 1 19  6   0  o 109.794 12.069  14.801    3.1463  12.953    4.6397  16.374    4.2811  101.217 19.696  114.898 15.856  -13.68068      25.28481 
1 1 1 19  6   1  o 216.296 13.254  57.045    6.8878  49.017    15.071  59.164    7.7439  195.245 33.157  220.050 14.660  -24.80498      36.25339 
1 1 1 19  6   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  6   3  o 635.978 75.772  600.838   114.055 600.838   114.055 0.0000    0.0000  635.978 75.772  ?       ?       0.000000       75.77190 
1 1 1 19  6   4  o 209.289 11.237  53.300    5.6571  51.233    7.4060  56.195    8.7655  204.514 15.106  213.815 17.124  -9.300140      22.83466 
1 1 1 19  6   5  o 100.202 14.174  12.462    3.3331  12.462    3.3331  0.0000    0.0000  100.202 14.174  ?       ?       0.000000       14.17364 
1 1 1 19  6   6  o 110.758 12.428  15.098    3.2658  14.499    3.9855  16.322    5.6976  107.874 15.769  113.267 21.624  -5.393402      26.76334 
1 1 1 19  6   7  o 177.476 13.156  38.557    5.5967  47.014    8.1837  31.127    7.6710  195.089 17.563  157.643 20.652  37.44603       27.11036 
1 1 1 19  6   8  o 82.592  20.531  8.7480    4.0763  0.0000    0.0000  8.7480    4.0763  ?       ?       82.592  20.531  0.000000       20.53140 
1 1 1 19  6   9  f 246.593 12.997  74.322    7.7101  76.296    9.4059  70.280    13.461  249.149 15.717  236.309 23.924  12.84024       28.62490 
1 1 1 19  6   10 o 63.629  17.045  5.1468    2.6708  5.4663    3.2845  4.5231    4.5887  65.922  19.365  64.692  23.169  1.229439       30.19579 
1 1 1 19  6   11 o 241.906 16.164  72.182    9.3861  72.182    9.3861  0.0000    0.0000  241.906 16.164  ?       ?       0.000000       16.16436 
1 1 1 19  6   12 o 288.323 17.519  102.963   12.137  108.999   16.405  95.663    18.041  293.864 23.314  272.705 27.790  21.15918       36.27398 
1 1 1 19  6   13 o 287.497 14.763  101.775   10.213  97.990    15.903  104.432   13.323  277.689 23.955  289.299 19.184  -11.61050      30.68935 
1 1 1 19  6   14 o 199.040 24.639  51.032    11.587  0.0000    0.0000  51.032    11.587  ?       ?       199.040 24.639  0.000000       24.63918 
1 1 1 19  6   15 o 172.577 18.837  37.599    7.7208  32.722    12.739  40.431    9.7068  153.014 35.216  177.078 23.268  -24.06393      42.20841 
1 1 1 19  6   16 o 32.112  13.882  -0.1897   1.9722  0.5981    2.2007  -3.4046   4.4453  37.139  15.271  40.957  18.967  -3.817436      24.35104 
1 1 1 19  6   17 o 147.539 18.433  27.673    6.4229  27.673    6.4229  0.0000    0.0000  147.539 18.433  ?       ?       0.000000       18.43312 
1 1 1 19  6   18 o 138.230 13.916  23.855    4.5810  24.275    5.7732  23.141    7.5274  138.074 17.728  131.772 24.565  6.301758       30.29352 
1 1 1 19  6   19 o 109.333 14.287  15.051    3.6810  16.635    4.4435  11.586    6.5717  114.255 16.594  92.266  27.466  21.98895       32.08981 
1 1 1 19  7   0  o 47.320  18.729  1.5086    3.1735  7.9203    5.8130  -1.2136   3.7877  80.911  26.130  42.332  18.741  38.57901       32.15555 
1 1 1 19  7   1  o 215.126 17.071  56.853    8.7937  0.0000    0.0000  56.853    8.7937  ?       ?       215.126 17.071  0.000000       17.07146 
1 1 1 19  7   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  7   3  o 431.799 18.996  228.986   19.755  209.471   42.458  234.378   22.317  397.712 45.009  435.922 21.270  -38.20932      49.78204 
1 1 1 19  7   4  o 215.875 15.737  57.179    8.1456  57.179    8.1456  0.0000    0.0000  215.875 15.737  ?       ?       0.000000       15.73738 
1 1 1 19  7   5  o 507.517 23.293  319.713   28.465  330.891   44.360  311.889   37.113  506.370 36.532  495.929 31.155  10.44135       48.01230 
1 1 1 19  7   6  o 220.791 14.781  59.769    7.8335  60.230    10.243  59.119    12.158  220.416 19.448  217.031 23.583  3.384537       30.56749 
1 1 1 19  7   7  o 302.145 26.865  115.402   19.392  0.0000    0.0000  115.402   19.392  ?       ?       302.145 26.865  0.000000       26.86465 
1 1 1 19  7   8  o 273.157 12.199  91.037    8.0244  93.492    9.2843  83.789    15.954  276.371 13.960  257.200 26.052  19.17068       29.55617 
1 1 1 19  7   9  o 218.132 12.474  58.183    6.5415  57.926    7.7702  58.808    12.121  217.051 14.919  215.797 23.653  1.254181       27.96529 
1 1 1 19  7   10 o 80.677  19.393  8.3698    3.7305  8.3698    3.7305  0.0000    0.0000  80.677  19.393  ?       ?       0.000000       19.39347 
1 1 1 19  7   11 o 98.830  14.393  12.209    3.3334  10.443    4.1111  15.599    5.6956  90.117  19.466  109.873 22.236  -19.75584      29.55258 
1 1 1 19  7   12 o 162.008 12.376  32.253    4.8040  32.690    5.5997  31.036    9.3498  162.601 14.414  154.419 26.002  8.181427       29.73021 
1 1 1 19  7   13 o 110.823 25.341  16.232    6.6322  0.0000    0.0000  16.232    6.6322  ?       ?       110.823 25.341  0.000000       25.34103 
1 1 1 19  7   14 o 44.196  15.776  2.0906    2.1258  3.2633    2.4647  -1.3157   4.2006  52.093  17.028  44.088  19.615  8.005527       25.97535 
1 1 1 19  7   15 o 211.961 14.813  55.755    7.5325  51.009    9.5048  63.767    12.351  200.508 19.897  222.444 23.346  -21.93579      30.67476 
1 1 1 19  7   16 o 151.326 17.677  28.974    6.3364  28.974    6.3364  0.0000    0.0000  151.326 17.677  ?       ?       0.000000       17.67656 
1 1 1 19  7   17 o 215.261 14.949  57.771    7.7205  56.789    9.7822  59.394    12.572  211.150 19.406  212.456 24.989  -1.305237      31.63930 
1 1 1 19  7   18 o 124.313 13.527  19.317    3.9944  15.621    4.7573  28.151    7.3544  109.941 18.585  147.068 21.335  -37.12683      28.29496 
1 1 1 19  8   0  o 222.222 16.372  60.604    8.7220  0.0000    0.0000  60.604    8.7220  ?       ?       222.222 16.372  0.000000       16.37227 
1 1 1 19  8   1  o 180.633 10.671  39.719    4.6328  45.119    6.1390  32.576    7.0609  192.135 13.317  162.092 18.367  30.04381       22.68664 
1 1 1 19  8   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  8   3  o 307.643 25.380  118.501   18.683  118.501   18.683  0.0000    0.0000  307.643 25.380  ?       ?       0.000000       25.38047 
1 1 1 19  8   4  o 192.067 13.703  45.176    6.3121  46.980    8.4412  42.888    9.5069  194.855 18.153  185.126 21.681  9.728531       28.27721 
1 1 1 19  8   5  o 131.139 10.983  21.038    3.4454  22.619    4.0996  17.235    6.3574  135.729 12.657  115.818 23.540  19.91101       26.72676 
1 1 1 19  8   6  o 307.587 18.117  116.730   13.394  0.0000    0.0000  116.730   13.394  ?       ?       307.587 18.117  0.000000       18.11720 
1 1 1 19  8   7  o 345.758 15.451  146.673   12.865  148.145   17.049  144.727   19.605  345.375 20.540  339.591 24.069  5.783936       31.64163 
1 1 1 19  8   8  o 127.014 13.122  19.892    3.9660  18.712    5.1617  21.592    6.1966  121.995 18.071  130.600 20.313  -8.604073      27.18812 
1 1 1 19  8   9  o 126.957 17.387  20.207    5.1894  20.207    5.1894  0.0000    0.0000  126.957 17.387  ?       ?       0.000000       17.38708 
1 1 1 19  8   10 o 355.431 17.764  156.475   15.195  165.194   23.600  150.302   19.858  359.038 27.435  344.742 24.009  14.29568       36.45689 
1 1 1 19  8   11 o 299.859 14.616  110.677   10.549  102.675   15.927  116.930   14.079  284.533 23.393  306.145 19.145  -21.61221      30.22828 
1 1 1 19  8   12 o 224.808 22.364  64.273    11.977  0.0000    0.0000  64.273    11.977  ?       ?       224.808 22.364  0.000000       22.36441 
1 1 1 19  8   13 o 103.156 14.736  13.365    3.5658  14.327    4.1329  10.565    7.0528  106.335 16.645  90.030  28.753  16.30545       33.22337 
1 1 1 19  8   14 o 144.195 13.790  25.828    4.7422  25.190    5.6773  27.299    8.6250  141.376 16.973  143.575 25.832  -2.199188      30.90927 
1 1 1 19  8   15 o 117.766 16.603  17.573    4.5895  17.573    4.5895  0.0000    0.0000  117.766 16.603  ?       ?       0.000000       16.60257 
1 1 1 19  8   16 o 176.660 14.566  38.921    6.1573  38.672    7.3719  39.495    11.197  174.771 17.716  170.969 28.104  3.801834       33.22166 
1 1 1 19  8   17 o 159.615 14.353  31.832    5.4720  32.322    6.4652  30.594    10.275  159.773 17.023  148.774 29.647  10.99866       34.18683 
1 1 1 19  9   0  o 229.670 11.659  64.245    6.4438  65.697    7.3225  59.258    13.567  231.985 13.128  216.551 26.501  15.43486       29.57452 
1 1 1 19  9   1  o 161.910 10.465  31.945    4.0688  30.742    4.5535  36.710    9.0626  158.585 11.982  170.920 22.509  -12.33534      25.49942 
1 1 1 19  9   2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  9   3  o 244.627 13.411  73.148    7.8900  73.481    11.966  72.892    10.495  243.160 20.576  242.989 18.018  0.1714172      27.35006 
1 1 1 19  9   4  o 47.701  15.335  2.7151    2.0036  3.4642    2.5414  1.4847    3.2569  53.747  17.270  47.531  18.922  6.216118       25.61793 
1 1 1 19  9   5  f 215.278 24.504  58.597    12.509  0.0000    0.0000  58.597    12.509  ?       ?       215.278 24.504  0.000000       24.50448 
1 1 1 19  9   6  o 364.603 17.881  164.046   15.692  167.100   19.112  157.731   27.487  366.107 21.721  348.512 33.063  17.59473       39.55985 
1 1 1 19  9   7  o 154.507 13.356  29.367    4.9331  27.024    6.1808  33.480    8.1883  147.092 17.764  162.836 21.342  -15.74382      27.76767 
1 1 1 19  9   8  o 224.336 17.634  62.452    9.4739  74.848    11.891  40.905    15.677  244.667 20.314  172.318 38.640  72.34824       43.65403 
1 1 1 19  9   9  o 133.383 14.216  22.044    4.5073  22.001    5.3858  22.144    8.2347  132.461 17.251  129.671 27.175  2.790207       32.18827 
1 1 1 19  9   10 o 119.989 13.744  17.871    3.9097  19.577    4.5474  13.036    7.6561  125.246 15.360  99.318  29.665  25.92870       33.40586 
1 1 1 19  9   11 o 154.203 28.126  31.525    10.085  0.0000    0.0000  31.525    10.085  ?       ?       154.203 28.126  0.000000       28.12635 
1 1 1 19  9   12 o 210.373 13.174  54.550    6.6573  56.038    9.6954  53.223    9.1572  210.808 19.263  205.682 18.643  5.125793       26.80726 
1 1 1 19  9   13 o 19.923  9.8018  -3.4446   1.6536  -3.2534   1.7920  -4.5406   4.2899  21.637  10.552  37.958  17.915  -16.32080      20.79174 
1 1 1 19  9   14 o 210.578 20.664  56.613    10.370  56.613    10.370  0.0000    0.0000  210.578 20.664  ?       ?       0.000000       20.66378 
1 1 1 19  9   15 o 269.380 17.412  91.287    11.263  81.853    14.044  108.295   18.855  250.946 23.452  284.991 27.756  -34.04547      36.33689 
1 1 1 19  9   16 o 210.599 15.370  55.496    7.7607  52.047    9.6884  61.673    12.964  201.367 20.201  215.824 25.364  -14.45692      32.42615 
1 1 1 19  10  0  o 72.625  14.043  6.6468    2.3732  6.8872    2.3904  -9.8588   19.807  73.985  13.893  89.209  40.846  -15.22463      43.14450 
1 1 1 19  10  1  o 107.278 11.244  14.139    2.8689  14.139    2.8689  0.0000    0.0000  107.278 11.244  ?       ?       0.000000       11.24383 
1 1 1 19  10  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  10  3  o 80.544  11.017  8.0308    2.0862  9.6269    2.2905  0.2582    5.0545  88.323  10.978  53.052  22.564  35.27163       25.09232 
1 1 1 19  10  4  o 292.797 18.127  105.977   12.751  0.0000    0.0000  105.977   12.751  ?       ?       292.797 18.127  0.000000       18.12665 
1 1 1 19  10  5  o 174.690 13.905  37.529    5.8160  39.582    7.3713  34.143    9.4662  178.551 17.317  163.315 24.786  15.23677       30.23668 
1 1 1 19  10  6  o 174.511 11.770  37.277    4.9300  38.269    5.8670  34.894    9.0936  176.355 13.892  165.467 23.417  10.88791       27.22795 
1 1 1 19  10  7  o 151.665 11.982  28.230    4.3517  33.160    6.5997  24.438    5.7883  163.181 17.001  139.686 17.550  23.49455       24.43479 
1 1 1 19  10  8  o 284.132 23.852  102.460   16.211  102.460   16.211  0.0000    0.0000  284.132 23.852  ?       ?       0.000000       23.85233 
1 1 1 19  10  9  o 339.744 15.618  142.532   12.776  140.382   15.598  146.913   22.269  335.163 19.359  337.097 27.604  -1.934448      33.71582 
1 1 1 19  10  10 o 278.030 32.365  103.378   21.319  0.0000    0.0000  103.378   21.319  ?       ?       278.030 32.365  0.000000       32.36522 
1 1 1 19  10  11 o 269.212 18.747  91.012    12.108  78.506    17.502  102.493   16.770  242.352 30.593  281.707 24.914  -39.35541      39.45433 
1 1 1 19  10  12 o 323.199 19.401  131.703   15.069  123.477   19.023  145.559   24.690  307.925 25.826  328.829 31.484  -20.90375      40.72167 
1 1 1 19  10  13 o 284.905 17.926  102.011   12.268  103.040   15.254  100.127   20.641  283.180 22.497  270.877 32.191  12.30362       39.27343 
1 1 1 19  10  14 f 259.855 22.490  87.291    13.970  87.291    13.970  0.0000    0.0000  259.855 22.490  ?       ?       0.000000       22.49014 
1 1 1 19  10  15 o 105.521 16.131  14.194    3.9791  13.963    4.0076  30.238    33.429  104.548 16.418  135.816 57.904  -31.26781      60.18696 
1 1 1 19  11  0  o 154.298 13.772  29.285    5.0762  29.285    5.0762  0.0000    0.0000  154.298 13.772  ?       ?       0.000000       13.77167 
1 1 1 19  11  1  o 131.470 10.118  21.116    3.1867  20.705    3.4722  23.312    8.0258  130.006 11.171  134.270 25.695  -4.263809      28.01794 
1 1 1 19  11  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  11  3  o 260.670 25.653  86.272    15.935  0.0000    0.0000  86.272    15.935  ?       ?       260.670 25.653  0.000000       25.65327 
1 1 1 19  11  4  o 180.450 15.003  40.176    6.4772  28.349    8.8565  53.777    9.4972  148.064 25.708  207.648 19.161  -59.58366      32.06312 
1 1 1 19  11  5  o 227.837 13.720  63.740    7.5116  65.503    11.298  62.344    10.056  228.557 20.699  223.671 18.796  4.885635       27.95992 
1 1 1 19  11  6  o 269.234 14.557  89.186    9.4270  95.729    11.115  72.418    17.793  278.175 16.627  233.945 32.370  44.22990       36.39067 
1 1 1 19  11  7  o 108.906 16.864  14.971    4.2907  14.971    4.2907  0.0000    0.0000  108.906 16.864  ?       ?       0.000000       16.86361 
1 1 1 19  11  8  o 181.789 13.466  40.749    5.8682  39.190    6.5835  46.773    12.945  177.652 15.505  187.937 29.500  -10.28465      33.32687 
1 1 1 19  11  9  o 108.162 21.272  15.192    5.3568  14.965    7.2017  15.472    8.0146  105.532 27.861  106.925 29.891  -1.392639      40.86222 
1 1 1 19  11  10 o 160.391 12.880  31.786    4.9455  22.823    7.4313  38.912    6.6257  131.752 24.256  176.626 15.702  -44.87488      28.89485 
1 1 1 19  11  11 o 388.925 18.230  189.728   17.070  171.752   25.280  204.790   23.141  359.418 29.391  398.514 24.166  -39.09662      38.05027 
1 1 1 19  11  12 o 165.042 11.973  33.606    4.7382  31.979    5.3303  39.735    10.344  160.372 13.904  173.470 25.455  -13.09865      29.00508 
1 1 1 19  11  13 o 155.193 16.849  30.456    6.2118  30.456    6.2118  0.0000    0.0000  155.193 16.849  ?       ?       0.000000       16.84931 
1 1 1 19  11  14 o 210.045 15.948  55.381    8.0265  55.368    9.6805  55.410    14.358  208.081 19.497  200.397 30.649  7.684189       36.32498 
1 1 1 19  12  0  o 172.629 15.059  36.770    6.2132  36.770    6.2132  0.0000    0.0000  172.629 15.059  ?       ?       0.000000       15.05855 
1 1 1 19  12  1  o 119.739 10.627  17.573    3.0403  19.693    3.3912  8.8867    6.8630  126.711 11.201  85.187  28.439  41.52357       30.56527 
1 1 1 19  12  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  12  3  o 68.982  19.053  6.0798    3.2778  10.115    4.2815  0.3667    5.0948  88.500  20.450  53.341  22.669  35.15839       30.52981 
1 1 1 19  12  4  o 168.243 12.761  34.789    5.1446  34.511    6.0186  35.543    9.9131  166.976 15.093  165.819 25.585  1.156906       29.70468 
1 1 1 19  12  5  o 88.848  12.837  9.8477    2.6738  9.3585    3.7534  10.352    3.8098  85.258  18.747  89.881  18.182  -4.623535      26.11595 
1 1 1 19  12  6  o 252.643 22.019  80.826    13.296  80.826    13.296  0.0000    0.0000  252.643 22.019  ?       ?       0.000000       22.01902 
1 1 1 19  12  7  o 144.500 14.142  25.907    4.8706  28.149    5.9345  21.281    8.5250  149.915 16.679  125.798 28.706  24.11764       33.19927 
1 1 1 19  12  8  o 109.497 14.753  15.037    3.8009  11.954    4.3632  24.740    7.7404  96.110  19.472  137.467 24.207  -41.35723      31.06666 
1 1 1 19  12  9  o 174.982 29.406  41.198    11.982  0.0000    0.0000  41.198    11.982  ?       ?       174.982 29.406  0.000000       29.40586 
1 1 1 19  12  10 f 298.783 19.608  112.912   14.066  115.275   17.485  108.578   23.680  298.154 24.507  278.653 36.043  19.50125       43.58540 
1 1 1 19  12  11 f 196.769 15.860  48.449    7.4703  49.352    9.0380  46.501    13.271  196.993 19.249  184.153 30.948  12.84009       36.44562 
1 1 1 19  12  12 o 98.926  17.570  12.618    4.0426  12.618    4.0426  0.0000    0.0000  98.926  17.570  ?       ?       0.000000       17.57020 
1 1 1 19  12  13 o 127.674 14.355  20.465    4.3482  20.385    5.0954  20.678    8.3407  126.419 17.136  122.004 28.785  4.415184       33.49960 
1 1 1 19  13  0  o 291.578 15.413  104.680   10.811  102.317   12.801  110.558   20.190  286.992 18.576  292.653 28.955  -5.660828      34.40112 
1 1 1 19  13  1  o 195.919 11.453  46.948    5.3934  46.540    6.0683  48.483    11.767  194.700 12.984  194.182 25.733  0.5187683      28.82304 
1 1 1 19  13  2  o 255.974 83.898  134.125   59.812  0.0000    0.0000  134.125   59.812  ?       ?       255.974 83.898  0.000000       83.89822 
1 1 1 19  13  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  13  4  f 235.737 13.845  68.423    7.8447  74.130    9.1645  52.781    15.173  244.770 15.590  198.074 32.883  46.69601       36.39130 
1 1 1 19  13  5  f 330.060 27.321  141.347   21.576  141.347   21.576  0.0000    0.0000  330.060 27.321  ?       ?       0.000000       27.32140 
1 1 1 19  13  6  o 122.015 11.217  18.342    3.2674  16.064    4.7670  20.361    4.4873  112.237 18.217  127.692 14.832  -15.45597      23.49102 
1 1 1 19  13  7  o 141.520 11.949  24.709    4.0445  23.162    4.5559  30.461    8.7862  136.427 14.032  152.413 24.725  -15.98546      28.42898 
1 1 1 19  13  8  o 64.940  22.369  5.0173    4.2487  0.0000    0.0000  5.0173    4.2487  ?       ?       64.940  22.369  0.000000       22.36909 
1 1 1 19  13  9  o 204.510 15.996  52.297    7.8350  57.371    9.5747  42.013    13.631  212.875 18.824  173.208 33.811  39.66786       38.69836 
1 1 1 19  13  10 o 165.201 14.886  34.115    5.8735  30.619    7.0497  42.050    10.621  154.643 19.302  178.174 25.410  -23.53076      31.90913 
1 1 1 19  13  11 o 74.359  19.914  7.2762    3.6464  7.2762    3.6464  0.0000    0.0000  74.359  19.914  ?       ?       0.000000       19.91450 
1 1 1 19  13  12 o 44.496  16.686  1.9235    2.4232  2.4723    2.7972  0.2732    4.8509  48.844  18.001  51.058  21.919  -2.213711      28.36369 
1 1 1 19  14  0  o 193.413 12.578  45.930    5.8414  52.309    9.2956  41.767    7.5093  204.326 19.064  183.052 17.193  21.27428       25.67186 
1 1 1 19  14  1  o 163.705 23.835  34.509    9.1437  0.0000    0.0000  34.509    9.1437  ?       ?       163.705 23.835  0.000000       23.83501 
1 1 1 19  14  2  o 353.513 18.115  155.636   15.409  162.356   19.006  142.747   26.322  358.450 22.070  326.356 33.901  32.09378       40.45190 
1 1 1 19  14  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  14  4  o 105.135 18.317  14.144    4.4803  14.144    4.4803  0.0000    0.0000  105.135 18.317  ?       ?       0.000000       18.31677 
1 1 1 19  14  5  f 118.390 12.007  17.344    3.3844  18.193    3.9029  14.770    6.7955  120.872 13.611  104.776 26.770  16.09626       30.03131 
1 1 1 19  14  6  o 251.264 14.947  78.360    9.0259  75.124    13.225  81.181    12.349  241.585 22.951  252.824 20.404  -11.23892      30.70971 
1 1 1 19  14  7  o 329.679 41.993  159.042   32.666  0.0000    0.0000  159.042   32.666  ?       ?       329.679 41.993  0.000000       41.99287 
1 1 1 19  14  8  o 204.065 15.944  52.117    7.7926  48.980    9.4869  58.625    13.663  195.616 20.387  209.452 27.698  -13.83592      34.39205 
1 1 1 19  14  9  o 108.729 15.376  14.977    3.9236  12.617    4.6989  20.413    7.1310  97.917  20.534  123.311 24.814  -25.39397      32.20818 
1 1 1 19  14  10 o 201.809 20.133  52.328    9.6784  52.328    9.6784  0.0000    0.0000  201.809 20.133  ?       ?       0.000000       20.13303 
1 1 1 19  14  11 o 141.853 14.983  25.303    5.0538  24.003    5.9731  28.578    9.4816  136.683 18.582  144.181 28.250  -7.497787      33.81330 
1 1 1 19  15  0  o 221.187 17.575  61.109    9.3077  0.0000    0.0000  61.109    9.3077  ?       ?       221.187 17.575  0.000000       17.57460 
1 1 1 19  15  1  o 197.312 12.395  47.877    5.8745  37.780    9.2900  54.605    7.5832  171.249 23.055  209.877 15.066  -38.62805      27.54155 
1 1 1 19  15  2  o 134.735 14.238  22.597    4.5613  27.040    6.0074  16.549    7.0089  146.526 17.316  111.138 26.497  35.38822       31.65374 
1 1 1 19  15  3  o 69.426  28.126  3.5056    7.3306  3.5056    7.3306  0.0000    0.0000  69.426  28.126  ?       ?       0.000000       28.12628 
1 1 1 19  15  4  o 290.005 22.971  108.074   15.952  104.796   23.124  111.051   22.034  274.300 35.770  285.638 32.531  -11.33832      48.35041 
1 1 1 19  15  5  o 105.270 14.896  13.970    3.6802  14.253    5.2455  13.696    5.1645  104.177 21.567  102.055 21.634  2.121475       30.54751 
1 1 1 19  15  6  o 120.402 26.610  19.622    7.5289  0.0000    0.0000  19.622    7.5289  ?       ?       120.402 26.610  0.000000       26.61017 
1 1 1 19  15  7  o 148.215 19.038  28.145    6.6552  32.774    9.1005  22.824    9.7577  157.165 24.806  127.091 31.865  30.07424       40.38205 
1 1 1 19  15  8  o 240.977 18.004  73.561    10.398  72.289    12.845  75.978    17.712  235.540 22.876  233.494 32.283  2.045364       39.56673 
1 1 1 19  15  9  o 118.937 14.205  17.785    3.9984  17.785    3.9984  0.0000    0.0000  118.937 14.205  ?       ?       0.000000       14.20535 
1 1 1 19  16  0  o 58.269  18.496  4.2049    2.9222  2.5131    4.1624  5.8491    4.1034  55.090  21.558  68.322  21.943  -13.23239      30.76092 
1 1 1 19  16  1  o 298.268 16.992  111.154   12.185  108.228   19.078  113.170   15.836  286.252 27.963  297.455 22.213  -11.20374      35.71161 
1 1 1 19  16  2  o 136.988 23.156  24.576    7.3855  24.576    7.3855  0.0000    0.0000  136.988 23.156  ?       ?       0.000000       23.15603 
1 1 1 19  16  3  o 118.763 13.648  17.613    3.8422  18.250    4.8646  16.556    6.2643  119.749 17.330  111.522 23.980  8.226990       29.58643 
1 1 1 19  16  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  16  5  o 122.225 21.659  19.590    6.1571  0.0000    0.0000  19.590    6.1571  ?       ?       122.225 21.659  0.000000       21.65854 
1 1 1 19  16  6  o 106.278 11.382  14.026    2.8750  14.155    5.6075  13.980    3.3487  102.779 23.156  105.529 13.449  -2.750130      26.77838 
1 1 1 19  16  7  o 89.523  23.841  10.816    5.2442  10.651    5.2665  30.135    57.071  88.826  23.996  138.866 65.481  -50.03928      69.73959 
1 1 1 19  16  8  o 65.538  22.187  5.3067    4.1764  5.3067    4.1764  0.0000    0.0000  65.538  22.187  ?       ?       0.000000       22.18723 
1 1 1 19  17  0  o 254.397 14.614  80.348    8.9379  82.184    10.539  75.646    16.867  255.972 17.154  236.535 30.226  19.43660       34.75404 
1 1 1 19  17  1  o 53.060  23.178  -0.4839   5.6178  -0.4839   5.6178  0.0000    0.0000  53.060  23.178  ?       ?       0.000000       23.17830 
1 1 1 19  17  2  o 123.171 12.803  18.879    3.7518  20.348    7.4646  18.382    4.3398  122.785 25.993  120.786 15.219  1.998772       30.12064 
1 1 1 19  17  3  o 40.796  16.565  0.9471    2.5494  1.1782    4.3944  0.8299    3.1299  51.484  21.413  43.801  18.131  7.682461       28.05803 
1 1 1 19  17  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 19  17  5  o 85.153  14.239  9.2252    2.8240  16.449    7.3074  7.9569    3.0619  108.938 27.721  78.279  16.711  30.65829       32.36784 
1 1 1 19  17  6  f 188.026 12.409  43.796    5.6014  42.704    9.8189  44.323    6.8200  180.185 23.103  187.992 15.155  -7.806915      27.62986 
1 1 1 19  18  0  o 105.066 31.052  15.443    8.4240  15.443    8.4240  0.0000    0.0000  105.066 31.052  ?       ?       0.000000       31.05208 
1 1 1 19  18  1  o 195.385 16.022  47.994    7.4912  44.664    10.264  51.790    10.958  184.262 23.615  198.803 23.272  -14.54140      33.15488 
1 1 1 19  18  2  o 88.338  19.627  10.282    4.0772  5.9869    6.8764  12.610    5.0632  73.847  28.016  97.179  22.084  -23.33250      35.67365 
1 1 1 19  18  3  o 201.486 26.238  54.475    12.460  0.0000    0.0000  54.475    12.460  ?       ?       201.486 26.238  0.000000       26.23837 
1 1 1 19  18  4  o 216.484 17.778  59.507    9.2096  65.572    12.828  53.056    13.230  222.777 24.241  196.902 28.674  25.87430       37.54719 
1 1 1 19  19  0  o 90.763  17.417  10.689    3.6778  8.0891    6.9697  11.692    4.3297  80.242  28.574  94.253  19.664  -14.01070      34.68692 
1 1 1 19  19  1  o 66.961  16.863  5.8506    2.7242  -0.6831   5.7614  7.7319    3.0916  52.900  23.279  76.999  17.078  -24.09914      28.87213 
1 1 1 20  -20 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -20 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -20 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -19 15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -18 8  o 67.564  28.511  1.4545    7.9648  0.0000    0.0000  1.4545    7.9648  ?       ?       67.564  28.511  0.000000       28.51097 
1 1 1 20  -18 9  o 195.085 20.777  48.055    9.6354  50.335    13.839  45.910    13.423  195.110 30.368  185.840 31.010  9.269409       43.40339 
1 1 1 20  -18 10 o 80.318  26.950  7.9321    6.1623  4.8375    8.7048  11.041    8.7248  77.442  30.900  93.871  32.064  -16.42912      44.52965 
1 1 1 20  -18 11 o 182.893 21.946  42.548    9.4968  46.709    11.302  32.555    17.516  190.250 25.228  149.419 44.926  40.83032       51.52517 
1 1 1 20  -18 12 o 197.428 21.101  49.357    9.9020  40.663    11.488  74.490    19.532  175.914 27.985  233.986 35.705  -58.07254      45.36563 
1 1 1 20  -18 13 o 182.606 19.091  41.965    8.2921  38.105    13.342  44.394    10.585  166.754 34.287  185.671 24.187  -18.91730      41.96003 
1 1 1 20  -18 14 o 215.456 29.398  61.277    14.893  0.0000    0.0000  61.277    14.893  ?       ?       215.456 29.398  0.000000       29.39780 
1 1 1 20  -18 15 o 214.684 21.727  58.584    11.106  48.733    15.816  68.166    15.600  187.543 36.244  227.461 29.070  -39.91832      46.46181 
1 1 1 20  -18 16 o 214.503 17.348  57.465    8.9074  55.151    11.919  60.392    13.405  206.837 24.334  215.429 26.320  -8.591949      35.84586 
1 1 1 20  -18 17 o 88.605  29.280  10.052    7.2794  5.1685    9.9122  15.769    10.725  80.899  32.731  108.149 35.532  -27.24967      48.30938 
1 1 1 20  -17 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -17 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -17 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -17 3  o 83.573  26.865  8.8186    6.1494  10.801    9.2869  7.2708    8.2063  94.110  33.032  82.454  30.749  11.65615       45.12921 
1 1 1 20  -17 4  o 101.261 31.739  13.444    8.6299  13.444    8.6299  0.0000    0.0000  101.261 31.739  ?       ?       0.000000       31.73920 
1 1 1 20  -17 5  o 144.881 19.552  26.517    6.6644  24.609    8.9701  28.868    9.9566  136.441 28.165  147.731 28.952  -11.28998      40.39192 
1 1 1 20  -17 6  o 48.700  22.145  -3.0819   5.6935  -1.1382   8.3205  -4.7932   7.8075  63.930  28.060  55.729  25.565  8.200916       37.95926 
1 1 1 20  -17 7  o 307.376 25.089  120.272   18.456  0.0000    0.0000  120.272   18.456  ?       ?       307.376 25.089  0.000000       25.08873 
1 1 1 20  -17 8  o 213.722 17.086  56.718    8.7428  64.359    12.432  49.241    12.297  225.215 23.196  195.098 26.817  30.11719       35.45712 
1 1 1 20  -17 9  o 184.016 19.147  42.452    8.3821  44.028    13.089  41.357    10.914  182.379 30.823  178.871 26.036  3.508484       40.34792 
1 1 1 20  -17 10 o 193.389 20.459  47.092    9.4072  37.759    13.350  56.295    13.258  166.872 34.286  208.661 26.946  -41.78876      43.60741 
1 1 1 20  -17 11 o 276.176 23.826  96.848    15.731  96.848    15.731  0.0000    0.0000  276.176 23.826  ?       ?       0.000000       23.82572 
1 1 1 20  -17 12 o 207.924 18.322  53.986    9.1034  47.165    12.030  63.127    13.926  190.623 26.885  221.099 26.624  -30.47601      37.83720 
1 1 1 20  -17 13 o 115.696 23.343  17.424    6.2951  9.0780    8.7819  26.246    9.0283  88.432  32.003  141.039 27.503  -52.60653      42.19729 
1 1 1 20  -17 14 o 179.857 24.197  41.610    10.241  0.0000    0.0000  41.610    10.241  ?       ?       179.857 24.197  0.000000       24.19747 
1 1 1 20  -17 15 o 135.612 21.202  23.567    6.7145  21.488    8.7449  26.553    10.480  126.431 29.234  139.754 31.783  -13.32328      43.18290 
1 1 1 20  -17 16 o 152.171 19.337  29.333    6.9436  26.247    8.3540  36.230    12.488  141.476 25.391  162.973 32.876  -21.49722      41.53967 
1 1 1 20  -17 17 o 382.077 27.613  189.820   25.299  189.820   25.299  0.0000    0.0000  382.077 27.613  ?       ?       0.000000       27.61276 
1 1 1 20  -17 18 o 176.564 20.060  39.549    8.3997  47.675    13.518  34.438    10.721  188.410 30.779  160.667 28.691  27.74294       42.07810 
1 1 1 20  -17 19 o 71.104  27.350  4.8711    6.6126  7.2291    8.3054  0.7880    10.929  81.838  30.848  75.362  32.630  6.476379       44.90298 
1 1 1 20  -16 0  o 289.912 20.327  105.294   14.137  0.0000    0.0000  105.294   14.137  ?       ?       289.912 20.327  0.000000       20.32701 
1 1 1 20  -16 1  f 136.840 20.846  23.845    6.6695  26.493    11.647  22.553    8.1353  139.126 34.775  131.018 26.629  8.108444       43.79949 
1 1 1 20  -16 2  o 98.396  24.777  12.696    5.8814  24.194    10.036  6.6825    7.2582  134.107 31.533  78.717  28.999  55.38991       42.84002 
1 1 1 20  -16 3  o 129.100 24.484  21.636    7.3519  16.838    9.6290  28.342    11.384  112.168 33.211  144.749 33.274  -32.58087      47.01217 
1 1 1 20  -16 4  o 251.971 23.658  80.439    14.223  89.971    17.584  62.401    24.188  264.186 27.995  206.136 49.275  58.05006       56.67205 
1 1 1 20  -16 5  o 157.699 21.955  31.609    8.1325  53.788    12.259  14.173    10.869  204.986 25.307  105.455 35.791  99.53013       43.83474 
1 1 1 20  -16 6  o 330.667 25.478  138.949   20.183  144.784   35.845  136.240   24.422  318.610 48.097  323.054 31.722  -4.443970      57.61589 
1 1 1 20  -16 7  o 174.640 19.771  38.302    8.1894  37.059    13.292  39.063    10.397  165.717 34.353  174.249 25.467  -8.532043      42.76319 
1 1 1 20  -16 8  o 88.697  25.557  10.202    5.7707  24.764    8.8693  -0.4878   7.5990  137.274 27.718  62.435  27.120  74.83891       38.77858 
1 1 1 20  -16 9  o 144.471 18.882  26.257    6.4283  34.155    9.6180  19.881    8.6420  162.760 25.298  122.156 29.614  40.60421       38.94898 
1 1 1 20  -16 10 o 96.103  33.533  11.285    9.5618  11.285    9.5618  0.0000    0.0000  96.103  33.533  ?       ?       0.000000       33.53308 
1 1 1 20  -16 11 o 119.973 25.462  18.844    7.1463  13.079    10.078  24.674    10.135  101.565 34.466  135.485 31.571  -33.92042      46.73971 
1 1 1 20  -16 12 o 118.250 23.957  18.195    6.6046  13.472    8.7268  24.526    10.104  101.474 31.933  134.983 31.572  -33.50929      44.90548 
1 1 1 20  -16 13 o 245.825 28.804  78.573    16.771  0.0000    0.0000  78.573    16.771  ?       ?       245.825 28.804  0.000000       28.80444 
1 1 1 20  -16 14 o 204.032 16.887  51.743    8.2439  50.998    11.574  52.510    11.745  199.428 24.556  202.409 24.536  -2.980209      34.71381 
1 1 1 20  -16 15 f 73.564  25.040  6.4911    5.3200  11.808    7.5805  1.3306    7.4681  95.133  29.737  65.446  27.612  29.68721       40.57928 
1 1 1 20  -16 16 o 197.171 23.642  49.807    11.030  49.807    11.030  0.0000    0.0000  197.171 23.642  ?       ?       0.000000       23.64173 
1 1 1 20  -16 17 o 107.393 25.082  15.267    6.3850  8.8885    8.7047  22.695    9.3940  87.365  31.826  129.316 30.574  -41.95109      44.13295 
1 1 1 20  -16 18 o 91.250  28.342  10.931    6.8980  23.040    9.7409  -1.2490   9.7696  129.737 31.434  68.412  30.202  61.32524       43.59155 
1 1 1 20  -16 19 o 167.854 34.805  39.123    13.641  0.0000    0.0000  39.123    13.641  ?       ?       167.854 34.805  0.000000       34.80527 
1 1 1 20  -16 20 o 94.163  26.910  11.819    6.4228  1.0678    8.3543  27.358    10.044  67.592  28.886  141.888 30.245  -74.29586      41.82301 
1 1 1 20  -15 0  o 275.236 14.818  93.223    9.8101  121.318   15.031  72.376    12.948  311.701 20.081  239.293 22.683  72.40787       30.29500 
1 1 1 20  -15 1  o 119.547 20.939  18.275    5.8232  16.370    8.3883  20.047    8.0904  110.868 30.424  123.185 27.859  -12.31661      41.25187 
1 1 1 20  -15 2  o 58.416  25.111  0.0019    6.3820  -9.0318   11.749  3.7826    7.6010  65.532  30.514  72.000  28.825  -6.468445      41.97623 
1 1 1 20  -15 3  o 84.168  32.592  6.6305    9.4356  6.6305    9.4356  0.0000    0.0000  84.168  32.592  ?       ?       0.000000       32.59209 
1 1 1 20  -15 4  o 127.030 27.074  21.142    8.0491  34.699    11.573  8.4401    11.202  162.187 30.680  92.409  35.584  69.77842       46.98424 
1 1 1 20  -15 5  o 317.156 18.628  124.655   14.200  151.018   23.018  108.456   18.043  343.799 27.973  292.259 25.838  51.54028       38.08009 
1 1 1 20  -15 6  o 147.698 26.511  28.289    9.1058  0.0000    0.0000  28.289    9.1058  ?       ?       147.698 26.511  0.000000       26.51077 
1 1 1 20  -15 7  o 403.605 20.537  202.661   19.945  210.136   25.901  191.771   31.263  407.029 26.502  382.716 34.195  24.31354       43.26260 
1 1 1 20  -15 8  o 316.539 16.900  123.604   12.868  129.313   18.417  118.159   17.987  320.361 23.987  305.849 24.566  14.51245       34.33426 
1 1 1 20  -15 9  o 291.971 23.612  107.422   16.502  107.422   16.502  0.0000    0.0000  291.971 23.612  ?       ?       0.000000       23.61212 
1 1 1 20  -15 10 o 187.465 17.061  43.612    7.6372  43.173    12.810  43.854    9.5126  181.432 30.315  186.517 21.519  -5.085068      37.17617 
1 1 1 20  -15 11 o 118.781 21.668  18.094    5.9847  19.944    9.5197  16.885    7.6956  121.948 31.956  112.969 28.284  8.978699       42.67460 
1 1 1 20  -15 12 o 64.367  28.190  -1.0361   8.3567  0.0000    0.0000  -1.0361   8.3567  ?       ?       64.367  28.190  0.000000       28.18989 
1 1 1 20  -15 13 o 69.664  25.864  4.9894    5.7936  -2.2169   7.9985  12.944    8.4034  60.775  27.051  99.698  31.330  -38.92369      41.39246 
1 1 1 20  -15 14 o 146.600 18.827  27.060    6.5096  29.035    9.4327  25.264    8.9948  148.840 27.254  138.369 27.891  10.47163       38.99593 
1 1 1 20  -15 15 o 119.833 30.101  19.286    8.6956  19.286    8.6956  0.0000    0.0000  119.833 30.101  ?       ?       0.000000       30.10074 
1 1 1 20  -15 16 o 206.861 17.811  53.391    8.8083  39.227    13.184  64.809    11.838  170.229 33.274  226.235 21.949  -56.00662      39.86135 
1 1 1 20  -15 17 o 89.419  26.123  10.471    5.9913  19.566    7.7562  -2.9833   9.4342  121.307 27.161  64.741  29.057  56.56618       39.77494 
1 1 1 20  -15 18 o 116.799 32.380  18.672    9.4474  0.0000    0.0000  18.672    9.4474  ?       ?       116.799 32.380  0.000000       32.37957 
1 1 1 20  -15 19 o 187.707 18.175  44.283    8.1335  19.643    12.124  64.447    10.968  118.619 37.678  225.691 20.347  -107.0723      42.82103 
1 1 1 20  -15 20 o 191.668 22.575  47.179    10.246  12.412    12.393  122.270   18.213  101.055 37.767  308.016 24.699  -206.9609      45.12670 
1 1 1 20  -15 21 o 68.594  26.481  4.4507    6.2147  -1.5379   7.0443  25.479    13.200  57.472  25.495  132.973 38.754  -75.50140      46.38850 
1 1 1 20  -14 0  o 343.830 17.351  146.025   14.356  165.740   21.076  128.959   19.609  362.542 24.219  318.751 25.699  43.79111       35.31281 
1 1 1 20  -14 1  o 269.696 15.068  89.397    9.7721  98.228    16.346  84.486    12.190  278.760 24.538  260.584 19.519  18.17621       31.35476 
1 1 1 20  -14 2  o 359.417 33.045  168.070   28.353  168.070   28.353  0.0000    0.0000  359.417 33.045  ?       ?       0.000000       33.04529 
1 1 1 20  -14 3  o 228.533 14.946  64.198    8.2009  95.010    14.600  49.995    9.9124  275.499 22.138  199.783 20.858  75.71577       30.41604 
1 1 1 20  -14 4  o 149.272 18.597  27.869    6.5569  29.883    10.294  26.493    8.5057  151.131 29.270  143.369 25.509  7.762329       38.82587 
1 1 1 20  -14 5  o 257.806 28.507  85.092    17.447  0.0000    0.0000  85.092    17.447  ?       ?       257.806 28.507  0.000000       28.50712 
1 1 1 20  -14 6  f 461.945 23.144  266.648   25.730  279.924   33.251  246.837   40.620  468.385 29.556  430.766 39.498  37.61884       49.33147 
1 1 1 20  -14 7  o 272.685 16.252  91.521    10.650  94.996    13.192  85.017    18.048  276.523 19.894  257.133 29.613  19.39020       35.67514 
1 1 1 20  -14 8  f 202.435 20.835  51.286    10.037  51.286    10.037  0.0000    0.0000  202.435 20.835  ?       ?       0.000000       20.83486 
1 1 1 20  -14 9  o 417.964 17.663  215.382   17.783  215.348   23.521  215.427   27.170  414.557 23.598  411.976 27.474  2.581146       36.21768 
1 1 1 20  -14 10 o 122.013 19.566  18.838    5.5688  14.707    8.1869  22.394    7.5970  105.830 30.425  131.688 24.805  -25.85809      39.25528 
1 1 1 20  -14 11 o 106.375 28.881  14.899    7.6063  0.0000    0.0000  14.899    7.6063  ?       ?       106.375 28.881  0.000000       28.88122 
1 1 1 20  -14 12 o 267.701 18.017  88.801    11.576  93.994    18.486  85.451    14.848  270.221 28.779  260.047 23.918  10.17355       37.42066 
1 1 1 20  -14 13 o 388.283 22.365  189.034   20.876  205.044   29.009  171.835   30.066  398.291 30.398  360.640 34.971  37.65088       46.33543 
1 1 1 20  -14 14 o 139.125 23.509  24.907    7.6153  24.989    9.4532  24.757    12.853  137.224 29.418  133.966 37.996  3.257446       48.05326 
1 1 1 20  -14 15 o 113.061 27.202  16.927    7.3343  15.588    8.3491  21.453    15.349  108.079 30.613  125.667 42.535  -17.58786      52.40560 
1 1 1 20  -14 16 o 53.483  23.274  -0.5610   5.6180  -1.6685   7.7090  0.6933    8.2041  60.443  26.749  66.874  28.603  -6.431282      39.16198 
1 1 1 20  -14 17 f 125.225 34.435  21.543    10.733  0.0000    0.0000  21.543    10.733  ?       ?       125.225 34.435  0.000000       34.43504 
1 1 1 20  -14 18 o 185.143 16.388  42.675    7.2493  34.111    8.4994  65.535    13.887  163.285 22.130  225.064 26.037  -61.77887      34.17052 
1 1 1 20  -14 19 o 146.890 19.861  27.451    6.8628  14.091    9.9341  39.649    9.4921  103.135 34.209  175.629 22.934  -72.49409      41.18548 
1 1 1 20  -14 20 o 384.132 22.120  187.476   20.427  213.141   35.366  174.626   25.024  391.625 37.877  364.616 28.658  27.00903       47.49697 
1 1 1 20  -14 21 o 179.768 32.814  44.323    13.717  44.323    13.717  0.0000    0.0000  179.768 32.814  ?       ?       0.000000       32.81422 
1 1 1 20  -13 0  o 126.566 20.090  20.274    5.9338  21.516    9.0658  19.343    7.8486  127.587 29.949  121.524 27.407  6.062653       40.59622 
1 1 1 20  -13 1  o 408.118 26.974  210.751   26.428  210.751   26.428  0.0000    0.0000  408.118 26.974  ?       ?       0.000000       26.97360 
1 1 1 20  -13 2  o 203.174 16.415  50.939    7.9834  65.070    13.219  42.826    10.016  226.989 24.511  184.191 23.026  42.79849       33.63030 
1 1 1 20  -13 3  o 255.556 17.474  80.589    10.716  91.041    18.089  74.938    13.302  267.093 28.492  244.525 22.795  22.56807       36.48855 
1 1 1 20  -13 4  o 277.916 28.047  98.283    18.561  0.0000    0.0000  98.283    18.561  ?       ?       277.916 28.047  0.000000       28.04697 
1 1 1 20  -13 5  o 369.665 22.449  170.265   19.940  177.542   28.483  163.271   27.925  371.625 32.060  355.721 32.889  15.90384       45.92932 
1 1 1 20  -13 6  o 79.372  26.573  7.5447    5.9915  9.4508    8.5726  5.7246    8.3771  90.237  31.732  79.684  30.749  10.55308       44.18586 
1 1 1 20  -13 7  o 353.892 24.814  157.187   21.066  157.187   21.066  0.0000    0.0000  353.892 24.814  ?       ?       0.000000       24.81419 
1 1 1 20  -13 8  o 182.864 16.352  41.299    7.1430  36.981    10.209  45.440    9.9975  170.149 25.650  190.156 22.194  -20.00749      33.91891 
1 1 1 20  -13 9  o 291.455 16.401  104.475   11.494  106.855   16.173  102.045   16.338  292.140 23.118  285.075 23.960  7.065552       33.29510 
1 1 1 20  -13 10 o 153.549 26.896  30.448    9.6073  0.0000    0.0000  30.448    9.6073  ?       ?       153.549 26.896  0.000000       26.89613 
1 1 1 20  -13 11 o 73.851  24.942  6.4609    5.2778  17.346    7.5526  -3.9265   7.3782  115.014 27.561  55.510  25.229  59.50351       37.36415 
1 1 1 20  -13 12 o 183.907 17.965  42.043    7.8746  42.189    11.971  41.932    10.455  180.482 28.412  181.473 24.488  -0.9906006     37.50873 
1 1 1 20  -13 13 o 420.353 22.161  220.893   22.410  199.307   28.256  257.488   36.791  393.681 29.955  443.241 34.657  -49.55988      45.80811 
1 1 1 20  -13 14 o 238.151 22.745  71.532    12.918  71.532    12.918  0.0000    0.0000  238.151 22.745  ?       ?       0.000000       22.74454 
1 1 1 20  -13 15 o 192.845 16.519  46.119    7.6169  51.438    10.604  40.448    10.948  201.694 22.140  176.858 26.453  24.83611       34.49542 
1 1 1 20  -13 16 o 223.271 17.841  62.053    9.5368  81.107    14.896  48.819    12.414  252.105 24.795  193.924 27.268  58.18016       36.85613 
1 1 1 20  -13 17 o 122.828 34.502  20.661    10.651  0.0000    0.0000  20.661    10.651  ?       ?       122.828 34.502  0.000000       34.50189 
1 1 1 20  -13 18 o 182.201 15.482  41.185    6.7459  33.478    9.4567  49.171    9.6259  160.525 25.233  197.296 20.508  -36.77023      32.51579 
1 1 1 20  -13 19 o 52.570  22.840  -0.4238   5.3926  -0.1257   7.0850  -0.8343   8.3141  60.672  26.271  64.079  28.089  -3.406757      38.46009 
1 1 1 20  -13 20 o 74.146  27.939  5.7335    6.8120  5.7335    6.8120  0.0000    0.0000  74.146  27.939  ?       ?       0.000000       27.93933 
1 1 1 20  -13 21 o 64.972  24.241  4.3774    5.1015  7.8324    6.1542  -3.2110   9.1206  79.375  26.932  62.776  28.338  16.59865       39.09470 
1 1 1 20  -13 22 o 99.873  26.985  13.433    6.6596  6.5290    8.6069  23.732    10.513  80.373  31.127  130.240 33.306  -49.86637      45.58688 
1 1 1 20  -12 0  o 302.763 30.454  117.570   21.958  117.570   21.958  0.0000    0.0000  302.763 30.454  ?       ?       0.000000       30.45406 
1 1 1 20  -12 1  o 194.672 15.741  46.672    7.3349  52.933    14.268  44.422    8.5515  202.462 30.105  189.036 18.995  13.42596       35.59640 
1 1 1 20  -12 2  o 332.729 18.175  136.440   14.544  120.936   23.356  146.260   18.588  306.640 32.021  342.641 22.597  -36.00143      39.19109 
1 1 1 20  -12 3  o 188.531 23.704  44.825    10.551  0.0000    0.0000  44.825    10.551  ?       ?       188.531 23.704  0.000000       23.70395 
1 1 1 20  -12 4  o 420.658 18.650  217.961   18.893  234.566   27.194  202.469   26.267  432.291 26.180  400.847 27.306  31.44397       37.82819 
1 1 1 20  -12 5  o 242.558 15.355  72.183    8.9454  87.553    12.945  58.135    12.375  265.697 20.335  214.893 24.278  50.80339       31.66967 
1 1 1 20  -12 6  o 153.903 22.236  29.891    8.0228  30.745    9.6490  27.980    14.440  154.699 26.806  143.853 40.089  10.84659       48.22570 
1 1 1 20  -12 7  o 222.013 16.954  60.746    9.0187  51.215    11.675  74.848    14.201  201.437 24.511  244.047 24.432  -42.60982      34.60804 
1 1 1 20  -12 8  o 324.060 15.155  128.612   11.823  129.523   18.295  127.959   15.494  321.909 23.707  321.510 20.061  0.3991089      31.05589 
1 1 1 20  -12 9  o 379.867 22.277  179.524   20.340  179.540   41.945  179.519   23.258  359.990 49.578  378.057 25.634  -18.06735      55.81262 
1 1 1 20  -12 10 o 257.066 22.288  82.576    13.696  0.0000    0.0000  82.576    13.696  ?       ?       257.066 22.288  0.000000       22.28761 
1 1 1 20  -12 11 o 184.485 22.328  42.842    9.7426  39.444    16.255  44.747    12.171  169.832 40.261  186.560 27.877  -16.72806      48.96995 
1 1 1 20  -12 12 o 264.576 16.505  86.217    10.490  81.580    13.675  92.848    16.351  255.193 22.424  271.073 25.276  -15.88063      33.78935 
1 1 1 20  -12 13 o 208.196 21.706  54.419    10.750  54.419    10.750  0.0000    0.0000  208.196 21.706  ?       ?       0.000000       21.70622 
1 1 1 20  -12 14 o 175.600 19.901  38.658    8.2883  40.507    11.432  36.610    12.034  176.898 27.675  166.596 31.062  10.30295       41.60235 
1 1 1 20  -12 15 o 94.032  25.730  11.543    6.0094  11.211    7.4186  12.178    10.249  93.513  29.444  99.621  34.720  -6.107544      45.52353 
1 1 1 20  -12 16 o 258.617 24.532  85.074    15.134  0.0000    0.0000  85.074    15.134  ?       ?       258.617 24.532  0.000000       24.53207 
1 1 1 20  -12 17 o 73.731  24.639  6.6044    5.1512  8.8015    6.2750  2.0642    9.0204  83.634  27.159  72.448  30.443  11.18592       40.79739 
1 1 1 20  -12 18 o 203.406 16.398  51.403    7.9844  62.077    12.967  44.885    10.133  219.835 24.868  187.473 22.861  32.36104       33.77935 
1 1 1 20  -12 19 o 270.977 28.373  95.888    18.287  95.888    18.287  0.0000    0.0000  270.977 28.373  ?       ?       0.000000       28.37294 
1 1 1 20  -12 20 o 62.451  24.052  3.5664    5.1183  6.2800    6.5281  -0.7632   8.2459  75.190  27.535  63.839  27.979  11.35139       39.25571 
1 1 1 20  -12 21 o 131.923 19.639  22.266    6.0646  20.031    8.1304  25.070    9.1055  121.694 28.222  136.301 28.585  -14.60651      40.17002 
1 1 1 20  -12 22 o 175.024 26.297  40.417    10.768  0.0000    0.0000  40.417    10.768  ?       ?       175.024 26.297  0.000000       26.29663 
1 1 1 20  -11 0  o 140.274 18.635  24.590    6.1549  36.545    9.3704  15.519    8.1626  170.059 23.447  109.013 30.050  61.04568       38.11498 
1 1 1 20  -11 1  o 308.109 17.865  116.866   13.232  119.632   17.423  113.097   20.339  309.585 23.487  298.633 28.558  10.95285       36.97546 
1 1 1 20  -11 2  o 150.703 29.812  29.539    10.462  0.0000    0.0000  29.539    10.462  ?       ?       150.703 29.812  0.000000       29.81245 
1 1 1 20  -11 3  o 369.858 19.650  168.777   17.483  162.168   22.601  178.624   27.586  359.512 26.220  374.784 30.759  -15.27304      40.41758 
1 1 1 20  -11 4  o 411.787 20.683  209.542   20.497  228.822   26.545  181.073   32.256  427.631 25.832  373.896 36.186  53.73453       44.46005 
1 1 1 20  -11 5  o 209.244 15.829  53.803    7.9370  51.016    12.234  55.828    10.430  200.798 25.833  211.883 20.652  -11.08490      33.07346 
1 1 1 20  -11 6  o 354.975 21.244  156.045   18.123  156.045   18.123  0.0000    0.0000  354.975 21.244  ?       ?       0.000000       21.24411 
1 1 1 20  -11 7  o 467.237 18.724  268.589   21.079  273.604   27.877  261.895   32.209  468.322 24.744  455.101 29.474  13.22092       38.48316 
1 1 1 20  -11 8  o 256.320 15.607  80.581    9.6119  78.255    13.942  82.689    13.269  250.150 23.357  257.860 21.510  -7.710297      31.75257 
1 1 1 20  -11 9  o 353.193 23.914  155.725   20.271  0.0000    0.0000  155.725   20.271  ?       ?       353.193 23.914  0.000000       23.91392 
1 1 1 20  -11 10 o 266.270 15.479  86.970    9.9078  86.055    14.119  87.857    13.907  262.565 22.490  265.546 21.887  -2.981110      31.38185 
1 1 1 20  -11 11 o 157.552 19.355  31.018    7.2075  29.120    9.2391  33.969    11.520  150.455 26.398  161.231 30.716  -10.77599      40.50130 
1 1 1 20  -11 12 o 301.590 19.265  112.594   13.954  112.594   13.954  0.0000    0.0000  301.590 19.265  ?       ?       0.000000       19.26535 
1 1 1 20  -11 13 o 232.933 16.757  66.946    9.3602  64.276    14.416  68.891    12.307  224.335 27.171  234.512 21.994  -10.17715      34.95766 
1 1 1 20  -11 14 o 118.702 24.135  18.226    6.6806  17.736    8.7695  18.903    10.313  115.655 30.843  119.021 34.125  -3.365265      45.99776 
1 1 1 20  -11 15 o 287.522 30.672  107.181   20.962  0.0000    0.0000  107.181   20.962  ?       ?       287.522 30.672  0.000000       30.67154 
1 1 1 20  -11 16 o 81.272  25.086  8.3857    5.4140  4.9009    6.8826  14.042    8.7684  72.670  27.916  103.467 31.924  -30.79713      42.40771 
1 1 1 20  -11 17 o 177.148 16.944  39.066    7.1582  42.163    9.1863  34.278    11.421  182.577 21.237  160.517 30.588  22.05956       37.23777 
1 1 1 20  -11 18 o 295.716 29.016  113.918   20.449  113.918   20.449  0.0000    0.0000  295.716 29.016  ?       ?       0.000000       29.01614 
1 1 1 20  -11 19 o 174.188 16.069  37.765    6.6815  36.552    8.1062  40.337    11.800  169.895 20.155  174.522 29.024  -4.626953      35.33615 
1 1 1 20  -11 20 o 164.201 19.054  34.068    7.4134  43.712    11.101  26.304    9.9600  183.128 25.825  139.318 30.463  43.80963       39.93641 
1 1 1 20  -11 21 o 96.781  33.570  12.074    9.5756  0.0000    0.0000  12.074    9.5756  ?       ?       96.781  33.570  0.000000       33.56989 
1 1 1 20  -11 22 o 249.874 16.569  77.935    9.9389  80.261    10.936  66.901    23.822  252.829 18.035  207.476 48.443  45.35332       51.69138 
1 1 1 20  -11 23 o 55.862  23.336  1.2589    5.2531  0.8069    6.6593  2.0035    8.5471  60.565  25.834  69.808  29.500  -9.242691      39.21278 
1 1 1 20  -10 0  o 85.672  25.519  9.2897    5.6716  6.8338    8.0764  11.679    7.9664  82.084  30.526  96.442  30.531  -14.35758      43.17324 
1 1 1 20  -10 1  o 116.029 28.218  17.524    7.8273  0.0000    0.0000  17.524    7.8273  ?       ?       116.029 28.218  0.000000       28.21802 
1 1 1 20  -10 2  o 151.617 19.198  28.663    6.8701  37.678    13.414  25.457    7.9987  169.411 33.981  141.395 24.308  28.01570       41.78043 
1 1 1 20  -10 3  o 192.258 14.969  45.357    6.8932  44.428    10.948  45.967    8.8731  187.660 24.768  192.519 19.353  -4.859024      31.43227 
1 1 1 20  -10 4  o 144.419 18.153  25.949    6.1899  27.822    10.127  24.832    7.8210  146.415 29.666  139.707 24.056  6.708817       38.19394 
1 1 1 20  -10 5  o 308.398 29.971  120.643   22.034  120.643   22.034  0.0000    0.0000  308.398 29.971  ?       ?       0.000000       29.97091 
1 1 1 20  -10 6  o 123.393 20.397  19.207    5.8642  14.091    10.473  21.543    7.0777  106.476 35.118  130.072 23.399  -23.59649      42.19957 
1 1 1 20  -10 7  o 219.629 16.323  59.284    8.5930  56.284    14.103  61.056    10.837  210.181 28.528  221.795 20.469  -11.61395      35.11193 
1 1 1 20  -10 8  o 161.621 28.012  33.566    10.534  0.0000    0.0000  33.566    10.534  ?       ?       161.621 28.012  0.000000       28.01235 
1 1 1 20  -10 9  o 173.521 16.737  37.181    6.9245  35.584    8.8254  39.740    11.169  168.269 22.271  176.424 27.086  -8.154648      35.06647 
1 1 1 20  -10 10 o 222.456 13.299  60.491    7.1099  56.483    10.378  64.036    9.7606  213.119 20.419  227.779 17.893  -14.66005      27.14934 
1 1 1 20  -10 11 o 107.102 29.966  14.950    8.0512  14.950    8.0512  0.0000    0.0000  107.102 29.966  ?       ?       0.000000       29.96604 
1 1 1 20  -10 12 o 360.702 19.138  160.701   16.606  137.334   25.760  177.318   21.723  326.002 33.192  376.526 24.022  -50.52417      40.97256 
1 1 1 20  -10 13 o 275.516 19.974  94.243    13.196  89.929    18.191  99.035    19.172  265.164 28.881  278.352 28.951  -13.18762      40.89394 
1 1 1 20  -10 14 o 202.006 30.645  53.094    14.477  0.0000    0.0000  53.094    14.477  ?       ?       202.006 30.645  0.000000       30.64509 
1 1 1 20  -10 15 o 214.736 14.852  56.735    7.6521  54.644    9.3786  60.901    13.235  209.553 18.735  218.629 25.555  -9.075958      31.68753 
1 1 1 20  -10 16 o 151.693 20.120  29.030    7.1868  27.390    9.7087  31.018    10.689  144.177 28.900  153.219 29.972  -9.041550      41.63512 
1 1 1 20  -10 17 o 107.669 26.855  15.320    6.9570  12.610    7.6044  29.230    17.230  98.114  29.624  143.259 44.840  -45.14491      53.74182 
1 1 1 20  -10 18 o 116.064 22.769  17.483    6.1519  19.623    6.9756  9.9935    13.050  122.571 24.431  98.281  38.254  24.28925       45.38983 
1 1 1 20  -10 19 o 52.254  22.218  0.3968    4.8987  -1.1125   6.1677  2.9758    8.0624  54.736  24.087  71.039  29.223  -16.30264      37.87012 
1 1 1 20  -10 20 o 123.005 32.981  20.844    9.9941  0.0000    0.0000  20.844    9.9941  ?       ?       123.005 32.981  0.000000       32.98100 
1 1 1 20  -10 21 o 214.136 17.094  57.333    8.7639  46.943    10.893  76.403    14.757  190.305 24.260  242.513 25.590  -52.20821      35.26177 
1 1 1 20  -10 22 o 321.161 18.595  129.619   14.356  133.864   22.602  126.748   18.587  316.802 29.905  312.837 24.813  3.964661       38.85925 
1 1 1 20  -10 23 o 85.687  27.405  9.6064    6.4053  8.5277    7.4367  12.706    12.607  83.373  29.534  101.143 38.031  -17.76943      48.15197 
1 1 1 20  -9  0  o 56.034  23.553  0.6901    5.4014  1.4662    7.1685  -0.3292   8.2156  65.529  27.309  65.848  28.400  -0.3188705     39.39968 
1 1 1 20  -9  1  o 109.504 30.769  15.552    8.4693  0.0000    0.0000  15.552    8.4693  ?       ?       109.504 30.769  0.000000       30.76881 
1 1 1 20  -9  2  o 355.895 19.351  155.938   16.564  173.417   26.431  144.634   21.255  370.551 29.796  340.003 26.094  30.54846       39.60693 
1 1 1 20  -9  3  o 358.212 18.762  157.762   16.169  171.397   26.277  149.453   20.512  368.446 29.795  346.325 24.694  22.12122       38.69805 
1 1 1 20  -9  4  o 323.948 29.594  132.616   22.890  132.616   22.890  0.0000    0.0000  323.948 29.594  ?       ?       0.000000       29.59420 
1 1 1 20  -9  5  o 166.278 18.594  34.295    7.3366  41.515    10.050  26.057    10.735  181.830 23.439  141.048 32.231  40.78105       39.85260 
1 1 1 20  -9  6  o 281.525 15.709  97.036    10.635  102.372   13.165  87.012    18.043  288.256 19.023  262.105 28.998  26.15103       34.68112 
1 1 1 20  -9  7  o 69.958  27.048  4.1331    6.4910  0.0000    0.0000  4.1331    6.4910  ?       ?       69.958  27.048  0.000000       27.04784 
1 1 1 20  -9  8  o 244.326 13.811  72.933    8.1133  84.928    12.828  64.935    10.475  261.926 20.447  229.216 19.102  32.70953       27.98166 
1 1 1 20  -9  9  o 233.838 14.699  66.950    8.2564  68.705    15.009  66.189    9.8866  233.033 27.189  231.738 17.808  1.295395       32.50143 
1 1 1 20  -9  10 o 110.417 29.871  15.892    8.1540  15.892    8.1540  0.0000    0.0000  110.417 29.871  ?       ?       0.000000       29.87098 
1 1 1 20  -9  11 o 207.158 17.976  53.046    8.9015  55.435    10.754  47.848    15.863  210.790 21.430  190.264 35.848  20.52606       41.76520 
1 1 1 20  -9  12 o 154.571 20.073  29.928    7.3138  32.535    9.0453  25.007    12.430  160.037 24.163  136.572 36.852  23.46439       44.06767 
1 1 1 20  -9  13 o 208.115 24.806  54.801    12.218  0.0000    0.0000  54.801    12.218  ?       ?       208.115 24.806  0.000000       24.80596 
1 1 1 20  -9  14 o 252.449 16.256  78.477    9.8548  77.207    16.111  79.237    12.457  245.924 27.613  252.170 20.642  -6.246140      34.47542 
1 1 1 20  -9  15 o 94.196  24.841  11.539    5.7291  14.250    7.0148  6.1083    9.9284  104.230 27.488  84.395  33.213  19.83517       43.11282 
1 1 1 20  -9  16 o 188.372 15.263  43.802    6.8818  41.687    8.8349  47.066    10.974  182.147 20.443  192.245 24.178  -10.09796      31.66227 
1 1 1 20  -9  17 o 195.174 20.546  47.921    9.5363  47.921    9.5363  0.0000    0.0000  195.174 20.546  ?       ?       0.000000       20.54627 
1 1 1 20  -9  18 o 92.946  24.882  11.340    5.6938  6.7792    7.4212  17.867    8.8777  79.205  29.297  115.112 31.180  -35.90713      42.78464 
1 1 1 20  -9  19 o 152.793 15.986  29.111    5.8096  28.525    7.4291  30.035    9.3210  149.473 21.179  151.270 26.487  -1.797516      33.91393 
1 1 1 20  -9  20 o 74.404  30.322  3.8382    8.5792  0.0000    0.0000  3.8382    8.5792  ?       ?       74.404  30.322  0.000000       30.32209 
1 1 1 20  -9  21 f 193.834 17.946  47.197    8.3027  45.350    11.796  49.009    11.688  185.489 27.146  193.800 25.607  -8.310745      37.31734 
1 1 1 20  -9  22 o 234.681 16.347  68.748    9.2040  68.129    11.355  69.935    15.717  231.446 20.534  228.901 29.097  2.545212       35.61308 
1 1 1 20  -9  23 o 114.662 29.337  18.063    8.1534  18.063    8.1534  0.0000    0.0000  114.662 29.337  ?       ?       0.000000       29.33676 
1 1 1 20  -8  0  o 217.995 22.752  59.280    11.798  0.0000    0.0000  59.280    11.798  ?       ?       217.995 22.752  0.000000       22.75190 
1 1 1 20  -8  1  o 212.100 14.218  55.022    7.2382  51.211    9.5086  60.274    11.162  203.375 19.609  220.333 21.246  -16.95790      28.91225 
1 1 1 20  -8  2  o 110.011 22.051  15.417    5.6525  19.149    7.5283  10.596    8.5579  121.934 26.344  94.182  31.761  27.75147       41.26441 
1 1 1 20  -8  3  o 228.594 18.547  64.402    10.148  64.402    10.148  0.0000    0.0000  228.594 18.547  ?       ?       0.000000       18.54729 
1 1 1 20  -8  4  o 61.867  23.774  3.2431    4.9928  4.6422    6.8270  1.6344    7.3206  72.621  27.827  66.635  27.669  5.985481       39.24184 
1 1 1 20  -8  5  o 116.268 19.590  17.017    5.3036  17.076    8.5471  16.979    6.7632  114.646 30.392  114.947 25.078  -0.3008423     39.40284 
1 1 1 20  -8  6  o 388.868 21.521  186.742   20.126  0.0000    0.0000  186.742   20.126  ?       ?       388.868 21.521  0.000000       21.52098 
1 1 1 20  -8  7  o 214.030 18.700  56.560    9.5659  63.666    13.699  49.798    13.364  225.064 25.670  197.653 28.856  27.41098       38.62163 
1 1 1 20  -8  8  o 250.703 15.090  76.927    9.0909  81.142    11.306  69.216    15.292  256.671 18.366  233.976 27.602  22.69469       33.15371 
1 1 1 20  -8  9  o 50.562  22.177  -1.1082   5.1891  0.3419    6.6842  -3.3077   8.2321  60.967  25.939  60.555  27.163  0.4121284      37.55928 
1 1 1 20  -8  10 o 302.496 22.805  113.848   16.532  113.848   16.532  0.0000    0.0000  302.496 22.805  ?       ?       0.000000       22.80501 
1 1 1 20  -8  11 o 181.427 17.093  40.661    7.3985  39.790    9.8256  41.803    11.243  177.684 23.479  181.200 26.483  -3.516373      35.39268 
1 1 1 20  -8  12 o 66.074  25.294  3.8721    5.6370  6.9058    7.5827  0.1243    8.4279  80.942  29.670  67.386  28.910  13.55527       41.42584 
1 1 1 20  -8  13 o 189.408 31.078  46.636    13.719  0.0000    0.0000  46.636    13.719  ?       ?       189.408 31.078  0.000000       31.07805 
1 1 1 20  -8  14 o 127.964 20.518  20.730    6.1246  22.282    7.8364  18.294    9.8178  131.260 25.649  117.499 33.167  13.76080       41.92786 
1 1 1 20  -8  15 o 136.321 19.063  23.365    6.1024  20.381    7.9035  27.770    9.6029  124.857 27.006  145.796 28.303  -20.93906      39.12033 
1 1 1 20  -8  16 o 56.934  25.292  -1.9768   6.9573  -1.9768   6.9573  0.0000    0.0000  56.934  25.292  ?       ?       0.000000       25.29214 
1 1 1 20  -8  17 o 282.231 19.119  99.205    12.950  94.719    14.663  115.111   27.610  274.216 22.342  289.630 40.600  -15.41443      46.34157 
1 1 1 20  -8  18 o 90.409  23.005  10.678    5.0327  15.379    6.0132  -0.3161   9.1958  108.495 23.628  68.500  29.793  39.99518       38.02480 
1 1 1 20  -8  19 o 94.073  30.404  11.478    7.8696  0.0000    0.0000  11.478    7.8696  ?       ?       94.073  30.404  0.000000       30.40420 
1 1 1 20  -8  20 o 147.594 16.919  27.330    5.9200  27.934    8.8233  26.835    7.9837  145.700 26.039  143.666 23.855  2.034851       35.31410 
1 1 1 20  -8  21 o 110.411 19.642  15.697    5.0438  17.836    6.5828  12.655    7.8491  116.231 24.245  97.341  30.233  18.88947       38.75318 
1 1 1 20  -8  22 o 190.812 26.417  48.039    11.843  48.039    11.843  0.0000    0.0000  190.812 26.417  ?       ?       0.000000       26.41672 
1 1 1 20  -8  23 o 238.347 15.885  70.874    9.0887  74.022    11.443  65.495    14.959  241.476 19.803  221.274 28.675  20.20215       34.84816 
1 1 1 20  -7  0  o 269.920 14.263  88.939    9.2617  70.501    13.494  105.363   12.735  237.746 23.830  292.894 18.098  -55.14789      29.92377 
1 1 1 20  -7  1  o 150.035 18.892  27.984    6.6917  26.496    9.9930  29.194    9.0100  143.091 29.892  151.595 25.524  -8.503510      39.30693 
1 1 1 20  -7  2  o 270.122 26.752  91.429    17.217  91.429    17.217  0.0000    0.0000  270.122 26.752  ?       ?       0.000000       26.75210 
1 1 1 20  -7  3  o 127.792 20.946  20.554    6.2385  25.311    9.1597  16.438    8.5200  140.307 28.023  112.695 30.554  27.61175       41.45839 
1 1 1 20  -7  4  o 177.438 15.659  38.670    6.6392  47.713    9.2004  28.844    9.5902  196.351 19.673  150.158 27.466  46.19229       33.78508 
1 1 1 20  -7  5  o 305.596 28.954  117.505   21.107  0.0000    0.0000  117.505   21.107  ?       ?       305.596 28.954  0.000000       28.95363 
1 1 1 20  -7  6  o 226.111 16.306  62.709    8.8416  68.125    13.447  58.585    11.735  233.582 24.196  216.872 22.751  16.71014       33.21186 
1 1 1 20  -7  7  o 202.433 13.613  50.077    6.6141  41.808    8.9466  60.044    9.8222  183.372 20.563  220.655 18.611  -37.28290      27.73475 
1 1 1 20  -7  8  o 213.823 15.327  56.039    7.8598  56.724    13.204  55.663    9.7816  212.071 26.356  212.165 19.308  -0.9329224E-01 32.67199 
1 1 1 20  -7  9  o 329.094 29.739  137.010   23.373  137.010   23.373  0.0000    0.0000  329.094 29.739  ?       ?       0.000000       29.73895 
1 1 1 20  -7  10 o 79.012  24.795  7.7124    5.2651  9.3902    6.6654  4.9284    8.5861  87.260  27.961  78.639  30.905  8.620995       41.67679 
1 1 1 20  -7  11 o 109.870 22.170  15.433    5.6776  21.424    7.5946  7.8436    8.5485  129.120 25.268  85.984  31.506  43.13628       40.38668 
1 1 1 20  -7  12 o 139.422 26.792  25.082    8.6907  0.0000    0.0000  25.082    8.6907  ?       ?       139.422 26.792  0.000000       26.79245 
1 1 1 20  -7  13 o 263.359 18.854  85.786    11.908  80.807    16.475  91.233    17.232  252.181 27.506  268.363 26.962  -16.18193      38.51639 
1 1 1 20  -7  14 o 157.188 16.762  30.647    6.2630  34.352    8.1139  25.186    9.8514  165.395 20.778  138.288 30.343  27.10616       36.77481 
1 1 1 20  -7  15 o 339.729 23.157  144.691   18.879  144.691   18.879  0.0000    0.0000  339.729 23.157  ?       ?       0.000000       23.15682 
1 1 1 20  -7  16 o 151.738 15.527  28.533    5.6081  32.085    8.8693  26.167    7.2388  158.378 23.943  143.521 21.557  14.85754       32.21752 
1 1 1 20  -7  17 o 360.395 19.069  161.480   16.533  173.235   26.825  154.279   20.994  365.088 30.719  348.560 25.117  16.52789       39.68002 
1 1 1 20  -7  18 o 144.671 26.619  27.433    8.9548  0.0000    0.0000  27.433    8.9548  ?       ?       144.671 26.619  0.000000       26.61898 
1 1 1 20  -7  19 o 236.766 15.737  69.454    8.9444  69.439    11.459  69.478    14.310  234.706 20.425  231.794 26.019  2.911835       33.07887 
1 1 1 20  -7  20 o 233.469 15.673  67.624    8.7830  66.074    14.105  68.606    11.225  225.320 26.431  233.149 20.139  -7.829453      33.22943 
1 1 1 20  -7  21 o 252.203 20.176  80.442    12.182  80.442    12.182  0.0000    0.0000  252.203 20.176  ?       ?       0.000000       20.17553 
1 1 1 20  -7  22 o 191.777 14.269  45.651    6.5593  42.711    11.345  47.127    8.0391  179.325 27.046  193.605 17.384  -14.27979      32.15089 
1 1 1 20  -7  23 o 249.971 18.471  78.836    11.069  83.446    15.535  74.084    15.774  252.125 25.890  235.648 28.292  16.47684       38.34988 
1 1 1 20  -6  0  o 171.149 16.886  36.093    6.8866  38.056    8.5768  32.531    11.553  174.920 20.711  158.608 31.283  16.31166       37.51814 
1 1 1 20  -6  1  o 334.997 17.400  137.416   14.024  146.036   18.165  124.697   22.066  343.939 21.992  314.946 29.359  28.99286       36.68227 
1 1 1 20  -6  2  o 291.242 18.751  104.183   13.115  108.624   14.761  87.536    28.578  296.851 20.726  254.909 48.202  41.94145       52.46940 
1 1 1 20  -6  3  o 376.789 17.097  173.637   15.512  164.087   21.634  183.741   22.254  363.650 24.790  385.203 24.049  -21.55276      34.53873 
1 1 1 20  -6  4  o 95.515  26.396  11.658    6.2893  3.6746    10.068  16.766    8.0540  80.713  32.865  113.864 29.171  -33.15060      43.94352 
1 1 1 20  -6  5  o 214.369 26.801  57.830    13.568  0.0000    0.0000  57.830    13.568  ?       ?       214.369 26.801  0.000000       26.80127 
1 1 1 20  -6  6  o 154.799 16.169  29.536    5.9536  33.012    8.0076  25.240    8.9026  162.700 20.866  140.305 27.265  22.39519       34.33300 
1 1 1 20  -6  7  o 49.991  21.649  -0.5431   4.8125  -4.6784   6.5536  4.2965    7.0897  50.727  23.326  72.541  28.207  -21.81480      36.60199 
1 1 1 20  -6  8  o 107.947 25.400  15.013    6.5085  15.013    6.5085  0.0000    0.0000  107.947 25.400  ?       ?       0.000000       25.40043 
1 1 1 20  -6  9  f 348.868 16.261  148.979   13.658  127.773   23.894  159.270   16.646  316.908 31.653  359.762 19.235  -42.85428      37.03922 
1 1 1 20  -6  10 o 34.827  16.913  -7.6077   4.4736  -12.7923  6.3710  -2.5650   6.2833  39.411  19.360  53.051  23.769  -13.63926      30.65582 
1 1 1 20  -6  11 o 133.823 27.754  23.199    8.6724  0.0000    0.0000  23.199    8.6724  ?       ?       133.823 27.754  0.000000       27.75417 
1 1 1 20  -6  12 o 128.832 17.573  20.714    5.3234  19.497    6.9165  22.482    8.3379  123.267 24.105  131.752 27.118  -8.485336      36.28282 
1 1 1 20  -6  13 o 317.242 15.568  123.402   11.887  116.687   16.722  130.264   16.902  305.754 22.817  323.609 21.761  -17.85452      31.53069 
1 1 1 20  -6  14 o 69.714  27.337  3.9100    6.7048  3.9100    6.7048  0.0000    0.0000  69.714  27.337  ?       ?       0.000000       27.33664 
1 1 1 20  -6  15 o 181.640 14.413  40.598    6.2686  46.149    8.6571  34.480    9.0889  192.489 18.871  164.642 23.535  27.84750       30.16637 
1 1 1 20  -6  16 o 150.769 17.114  28.330    6.1194  25.100    7.9429  33.046    9.5985  139.537 24.470  160.110 25.701  -20.57288      35.48690 
1 1 1 20  -6  17 o 244.832 20.356  75.086    11.923  0.0000    0.0000  75.086    11.923  ?       ?       244.832 20.356  0.000000       20.35611 
1 1 1 20  -6  18 o 181.505 15.174  40.791    6.5885  31.533    8.1226  58.597    11.265  157.169 22.009  215.067 22.006  -57.89824      31.12334 
1 1 1 20  -6  19 o 266.325 16.016  87.905    10.250  91.961    13.089  81.474    16.483  270.381 20.198  249.982 27.780  20.39847       34.34642 
1 1 1 20  -6  20 o 78.393  28.278  7.0839    6.8494  7.0839    6.8494  0.0000    0.0000  78.393  28.278  ?       ?       0.000000       28.27763 
1 1 1 20  -6  21 o 202.816 15.050  51.089    7.3166  56.270    9.3460  42.888    11.759  211.430 18.496  179.639 28.029  31.79068       33.58125 
1 1 1 20  -6  22 o 120.809 21.923  19.070    6.1587  14.253    8.2627  25.091    9.2382  102.040 30.895  135.615 29.089  -33.57458      42.43392 
1 1 1 20  -6  23 o 126.266 30.443  22.109    9.1710  0.0000    0.0000  22.109    9.1710  ?       ?       126.266 30.443  0.000000       30.44254 
1 1 1 20  -5  0  o 341.733 18.425  143.174   15.145  133.351   19.306  158.893   24.422  327.797 24.574  356.293 28.633  -28.49527      37.73212 
1 1 1 20  -5  1  o 343.536 19.575  144.935   16.168  144.935   16.168  0.0000    0.0000  343.536 19.575  ?       ?       0.000000       19.57487 
1 1 1 20  -5  2  o 233.366 14.653  66.514    8.2138  68.272    9.8466  62.492    14.893  235.883 17.413  222.630 28.352  13.25354       33.27258 
1 1 1 20  -5  3  o 257.593 13.691  80.874    8.4838  76.257    11.023  87.582    13.287  249.124 18.459  266.464 20.820  -17.33954      27.82449 
1 1 1 20  -5  4  o 163.903 21.610  33.528    8.3431  0.0000    0.0000  33.528    8.3431  ?       ?       163.903 21.610  0.000000       21.61034 
1 1 1 20  -5  5  o 124.783 19.392  19.494    5.6522  15.021    8.4525  23.112    7.6019  108.177 30.856  134.957 24.222  -26.77992      39.22730 
1 1 1 20  -5  6  o 273.297 16.787  91.484    11.022  97.004    17.415  87.796    14.237  278.642 26.196  266.221 22.357  12.42072       34.43911 
1 1 1 20  -5  7  o 186.685 17.806  42.980    7.9279  42.980    7.9279  0.0000    0.0000  186.685 17.806  ?       ?       0.000000       17.80551 
1 1 1 20  -5  8  o 158.746 14.900  30.967    5.6436  33.143    8.0798  28.894    7.8863  162.911 21.034  151.645 22.198  11.26677       30.58067 
1 1 1 20  -5  9  o 192.982 14.105  45.589    6.5261  44.339    9.2980  46.802    9.1620  188.785 20.742  194.262 19.812  -5.476807      28.68365 
1 1 1 20  -5  10 o 240.017 19.321  71.193    11.101  0.0000    0.0000  71.193    11.101  ?       ?       240.017 19.321  0.000000       19.32131 
1 1 1 20  -5  11 o 357.617 21.028  158.274   18.075  153.675   25.573  162.865   25.551  347.539 30.797  358.423 29.797  -10.88351      42.85232 
1 1 1 20  -5  12 o 278.393 14.776  94.881    9.8956  89.613    13.790  100.473   14.208  268.453 21.456  284.580 20.824  -16.12689      29.90009 
1 1 1 20  -5  13 o 55.828  21.868  2.3833    4.2868  -0.9349   5.4494  7.7700    6.9433  52.182  22.811  82.048  28.578  -29.86565      36.56593 
1 1 1 20  -5  14 o 291.809 18.195  105.199   12.755  101.545   18.174  108.745   17.905  282.870 26.937  293.519 25.520  -10.64935      37.10637 
1 1 1 20  -5  15 o 400.958 17.294  198.151   16.701  196.684   23.315  199.697   23.934  395.374 24.547  398.082 25.031  -2.707275      35.05850 
1 1 1 20  -5  16 o 380.219 32.407  188.367   29.464  0.0000    0.0000  188.367   29.464  ?       ?       380.219 32.407  0.000000       32.40678 
1 1 1 20  -5  17 o 158.214 14.581  30.955    5.5069  38.093    7.9782  24.459    7.6107  174.202 19.293  137.683 23.754  36.51956       30.60227 
1 1 1 20  -5  18 o 192.396 13.812  45.623    6.3730  51.027    7.9691  36.034    10.615  202.689 16.426  165.789 27.483  36.90047       32.01747 
1 1 1 20  -5  19 o 80.573  25.266  8.3098    5.4680  11.826    7.1479  3.3495    8.4901  94.646  28.752  73.117  30.023  21.52900       41.56970 
1 1 1 20  -5  20 o 77.179  25.147  7.5033    5.3771  5.3529    6.6638  11.517    9.1036  72.657  27.576  94.963  32.742  -22.30605      42.80750 
1 1 1 20  -5  21 o 117.333 19.297  17.676    5.2765  16.708    6.4277  19.675    9.2398  112.199 24.424  119.258 31.593  -7.059441      39.93292 
1 1 1 20  -5  22 o 209.798 21.519  56.494    10.745  0.0000    0.0000  56.494    10.745  ?       ?       209.798 21.519  0.000000       21.51856 
1 1 1 20  -5  23 o 128.228 17.525  20.919    5.2835  25.785    6.6604  12.661    8.6772  141.551 20.051  96.881  31.966  44.67004       37.73391 
1 1 1 20  -4  0  o 544.740 32.817  373.439   42.958  373.439   42.958  0.0000    0.0000  544.740 32.817  ?       ?       0.000000       32.81665 
1 1 1 20  -4  1  o 308.700 15.238  116.269   11.321  119.812   15.892  112.618   16.133  311.839 21.235  301.979 22.285  9.860474       30.78250 
1 1 1 20  -4  2  o 241.318 15.050  71.134    8.7242  75.293    11.923  66.342    12.799  247.171 20.155  231.107 23.256  16.06340       30.77452 
1 1 1 20  -4  3  o 329.372 24.134  134.368   19.058  0.0000    0.0000  134.368   19.058  ?       ?       329.372 24.134  0.000000       24.13423 
1 1 1 20  -4  4  o 120.431 18.783  18.138    5.2831  10.689    7.0597  27.618    7.9647  92.666  28.654  148.193 23.008  -55.52640      36.74794 
1 1 1 20  -4  5  o 153.257 17.531  29.036    6.3698  24.752    9.3639  32.727    8.6903  138.645 28.913  161.574 22.921  -22.92833      36.89595 
1 1 1 20  -4  6  o 459.472 28.098  263.452   31.019  263.452   31.019  0.0000    0.0000  459.472 28.098  ?       ?       0.000000       28.09779 
1 1 1 20  -4  7  o 290.376 14.910  102.950   10.417  105.917   14.517  99.800    14.958  293.035 20.652  284.000 21.986  9.035309       30.16470 
1 1 1 20  -4  8  o 456.989 19.527  256.578   21.495  264.813   30.372  248.315   30.423  460.399 27.450  445.221 28.453  15.17801       39.53584 
1 1 1 20  -4  9  o 501.585 30.341  317.108   36.570  0.0000    0.0000  317.108   36.570  ?       ?       501.585 30.341  0.000000       30.34110 
1 1 1 20  -4  10 o 130.868 15.588  21.195    4.8282  25.931    8.3672  18.830    5.9117  142.503 25.245  122.058 20.807  20.44586       32.71444 
1 1 1 20  -4  11 o 176.763 14.944  38.400    6.3177  46.992    8.2787  26.418    9.7761  194.999 17.781  142.518 29.390  52.48180       34.34963 
1 1 1 20  -4  12 o 91.017  20.988  10.627    4.5176  12.581    6.1262  8.2976    6.6884  98.577  25.538  83.382  28.078  15.19489       37.95467 
1 1 1 20  -4  13 o 209.961 24.994  55.769    12.421  55.769    12.421  0.0000    0.0000  209.961 24.994  ?       ?       0.000000       24.99399 
1 1 1 20  -4  14 o 184.225 16.890  42.005    7.4285  32.139    10.434  52.143    10.578  157.239 28.538  203.856 21.833  -46.61664      35.93159 
1 1 1 20  -4  15 o 370.679 16.433  169.112   14.669  176.635   17.660  152.366   26.347  377.410 19.447  342.588 32.234  34.82138       37.64619 
1 1 1 20  -4  16 o 144.926 20.981  26.633    7.1277  0.0000    0.0000  26.633    7.1277  ?       ?       144.926 20.981  0.000000       20.98102 
1 1 1 20  -4  17 o 118.679 21.106  18.066    5.8256  17.648    8.7391  18.400    7.8153  114.672 30.882  117.728 27.922  -3.055649      41.63356 
1 1 1 20  -4  18 o 65.293  22.589  4.9538    4.3346  5.4448    6.3564  4.5270    5.9262  72.435  27.053  68.354  25.991  4.080460       37.51463 
1 1 1 20  -4  19 o 163.803 26.677  35.261    10.187  35.261    10.187  0.0000    0.0000  163.803 26.677  ?       ?       0.000000       26.67737 
1 1 1 20  -4  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -4  21 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -4  22 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -4  23 o 52.021  23.141  -1.4519   5.8441  3.6531    8.6366  -5.7635   7.9371  73.204  30.193  54.016  25.128  19.18823       39.28112 
1 1 1 20  -3  0  o 531.019 18.929  345.141   24.229  355.631   34.193  334.562   34.337  535.512 26.530  518.852 27.510  16.66077       38.21835 
1 1 1 20  -3  1  o 552.184 21.230  374.429   28.250  386.571   43.388  365.494   37.220  554.798 32.536  541.839 28.554  12.95886       43.28857 
1 1 1 20  -3  2  o 336.398 22.148  139.529   17.888  0.0000    0.0000  139.529   17.888  ?       ?       336.398 22.148  0.000000       22.14832 
1 1 1 20  -3  3  o 532.637 21.760  348.771   27.923  338.504   39.449  359.080   39.528  519.555 31.600  535.725 30.691  -16.16980      44.05069 
1 1 1 20  -3  4  o 261.693 13.957  83.480    8.7861  88.195    12.273  78.522    12.584  267.889 19.101  252.256 20.850  15.63261       28.27649 
1 1 1 20  -3  5  o 279.530 20.207  96.221    13.545  96.221    13.545  0.0000    0.0000  279.530 20.207  ?       ?       0.000000       20.20734 
1 1 1 20  -3  6  o 453.569 20.912  253.000   22.837  257.684   29.517  246.016   36.046  454.988 26.993  440.563 34.156  14.42462       43.53474 
1 1 1 20  -3  7  o 152.324 13.941  28.456    5.0701  27.018    7.0510  29.996    7.2956  147.057 20.410  155.201 19.930  -8.143417      28.52683 
1 1 1 20  -3  8  f 514.454 23.461  327.535   29.063  343.212   46.114  317.204   37.433  517.231 37.177  501.653 31.060  15.57745       48.44416 
1 1 1 20  -3  9  o 469.679 21.100  272.105   23.864  233.725   54.049  281.399   26.597  409.944 56.080  476.598 23.185  -66.65414      60.68405 
1 1 1 20  -3  10 o 194.163 15.513  46.312    7.2115  52.536    9.4908  37.811    11.093  205.939 19.315  171.949 27.659  33.99017       33.73506 
1 1 1 20  -3  11 o 165.441 13.959  33.596    5.5234  32.554    7.6649  34.721    7.9663  161.408 20.104  166.743 20.200  -5.335266      28.49989 
1 1 1 20  -3  12 o 332.328 28.826  140.161   22.899  140.161   22.899  0.0000    0.0000  332.328 28.826  ?       ?       0.000000       28.82613 
1 1 1 20  -3  13 o 93.460  18.650  11.116    4.0606  16.648    6.3023  7.1903    5.3095  113.640 23.738  76.812  24.985  36.82784       34.46417 
1 1 1 20  -3  14 o 154.355 14.911  29.415    5.4875  36.606    7.1275  18.948    8.5988  171.701 17.436  119.765 29.847  51.93573       34.56695 
1 1 1 20  -3  15 o 101.156 23.054  13.271    5.5044  0.0000    0.0000  13.271    5.5044  ?       ?       101.156 23.054  0.000000       23.05433 
1 1 1 20  -3  16 o 233.534 24.977  69.507    13.864  61.273    20.385  76.592    18.910  209.684 41.737  240.489 33.477  -30.80441      53.50418 
1 1 1 20  -3  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -3  18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -3  19 o 303.627 18.526  115.373   13.516  118.179   15.407  106.004   28.156  305.784 20.997  269.531 44.844  36.25345       49.51642 
1 1 1 20  -3  20 o 194.412 14.702  46.898    6.8493  41.888    11.243  49.856    8.6371  178.097 26.993  199.088 18.170  -20.99077      32.53895 
1 1 1 20  -3  21 o 139.287 23.808  25.501    7.7185  0.0000    0.0000  25.501    7.7185  ?       ?       139.287 23.808  0.000000       23.80779 
1 1 1 20  -3  22 o 258.775 18.413  84.550    11.428  76.245    16.100  92.982    16.224  238.567 28.518  266.185 25.560  -27.61859      38.29615 
1 1 1 20  -2  0  o 250.984 13.150  76.707    7.9400  84.795    11.730  69.868    10.787  262.815 18.608  238.376 18.898  24.43939       26.52142 
1 1 1 20  -2  1  o 178.619 17.600  39.292    7.4912  0.0000    0.0000  39.292    7.4912  ?       ?       178.619 17.600  0.000000       17.60017 
1 1 1 20  -2  2  o 291.046 16.508  103.548   11.552  114.035   18.368  96.686    14.858  302.988 25.343  279.785 22.178  23.20322       33.67709 
1 1 1 20  -2  3  o 332.868 14.950  135.073   11.984  120.920   16.759  149.880   17.142  312.999 22.325  349.230 20.421  -36.23096      30.25605 
1 1 1 20  -2  4  o 391.750 15.767  187.212   14.881  180.460   19.559  196.495   22.932  382.978 21.237  398.679 23.936  -15.70114      31.99874 
1 1 1 20  -2  5  o 184.412 24.625  42.662    10.690  42.662    10.690  0.0000    0.0000  184.412 24.625  ?       ?       0.000000       24.62506 
1 1 1 20  -2  6  o 261.985 13.571  83.660    8.5541  90.120    11.894  76.738    12.311  270.897 18.294  249.282 20.641  21.61559       27.58126 
1 1 1 20  -2  7  o 285.600 13.973  99.470    9.6051  100.659   13.424  98.223    13.749  285.927 19.565  282.213 20.316  3.713409       28.20479 
1 1 1 20  -2  8  o 651.997 33.303  538.729   52.248  0.0000    0.0000  538.729   52.248  ?       ?       651.997 33.303  0.000000       33.30288 
1 1 1 20  -2  9  o 321.999 19.328  127.721   14.956  121.023   21.096  134.490   21.206  309.778 28.528  327.357 27.075  -17.57922      39.33054 
1 1 1 20  -2  10 o 252.743 13.565  78.019    8.2470  74.301    11.329  82.210    12.029  245.167 19.295  257.905 19.462  -12.73863      27.40608 
1 1 1 20  -2  11 o 261.007 19.940  84.386    12.470  84.386    12.470  0.0000    0.0000  261.007 19.940  ?       ?       0.000000       19.94004 
1 1 1 20  -2  12 o 157.522 16.636  30.730    6.2312  35.705    8.6658  25.403    8.9665  168.505 21.813  139.997 27.511  28.50737       35.10895 
1 1 1 20  -2  13 o 221.527 16.873  60.562    8.9562  74.615    19.202  56.655    10.125  238.558 34.327  213.308 19.890  25.24948       39.67338 
1 1 1 20  -2  14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -2  15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -2  16 o 123.352 16.798  19.080    4.8725  18.312    7.7121  19.590    6.2860  117.623 27.631  123.520 21.880  -5.896271      35.24491 
1 1 1 20  -2  17 o 85.332  28.205  9.1327    6.7544  9.1327    6.7544  0.0000    0.0000  85.332  28.205  ?       ?       0.000000       28.20475 
1 1 1 20  -2  18 f 354.287 18.011  156.438   15.355  165.086   19.522  142.409   24.865  360.815 22.523  327.289 31.872  33.52597       39.02679 
1 1 1 20  -2  19 o 191.062 14.457  45.226    6.6189  41.095    10.408  48.031    8.5766  177.662 24.953  195.418 18.395  -17.75607      31.00086 
1 1 1 20  -2  20 o 67.492  26.579  3.9432    6.3622  0.0000    0.0000  3.9432    6.3622  ?       ?       67.492  26.579  0.000000       26.57946 
1 1 1 20  -2  21 o 211.780 16.771  56.268    8.5049  67.804    17.556  52.730    9.7217  220.716 34.041  203.334 20.065  17.38217       39.51451 
1 1 1 20  -2  22 o 486.800 27.482  313.715   32.167  323.320   45.414  304.043   45.569  471.227 40.306  453.470 42.105  17.75769       58.28694 
1 1 1 20  -1  0  o 408.130 21.883  204.989   21.483  0.0000    0.0000  204.989   21.483  ?       ?       408.130 21.883  0.000000       21.88298 
1 1 1 20  -1  1  o 105.156 22.377  14.078    5.5064  10.145    7.7838  18.019    7.7906  91.909  30.273  118.313 27.756  -26.40372      41.07165 
1 1 1 20  -1  2  o 1047.38 42.006  1408.09   106.004 1399.94   149.758 1416.27   150.066 1010.34 61.690  1016.76 61.421  -6.414612      87.05281 
1 1 1 20  -1  3  o 432.921 18.216  229.306   18.997  220.939   26.699  237.884   27.035  421.868 26.346  438.104 25.673  -16.23572      36.78576 
1 1 1 20  -1  4  o 131.751 27.275  22.267    8.3896  22.267    8.3896  0.0000    0.0000  131.751 27.275  ?       ?       0.000000       27.27509 
1 1 1 20  -1  5  o 284.535 12.826  98.531    8.7879  94.697    11.359  104.249   13.870  278.071 17.001  291.068 19.857  -12.99747      26.14070 
1 1 1 20  -1  6  o 184.838 11.571  41.618    5.1375  36.933    7.6133  45.536    6.9616  172.803 18.539  192.791 15.077  -19.98817      23.89528 
1 1 1 20  -1  7  o 174.777 18.196  37.764    7.5657  0.0000    0.0000  37.764    7.5657  ?       ?       174.777 18.196  0.000000       18.19634 
1 1 1 20  -1  8  o 127.420 14.351  20.019    4.3380  16.139    5.8089  24.910    6.5225  112.567 22.164  141.171 19.671  -28.60443      29.63449 
1 1 1 20  -1  9  o 535.778 21.786  354.778   28.121  348.850   34.483  366.550   48.591  527.898 27.148  532.150 38.073  -4.252441      46.76049 
1 1 1 20  -1  10 o 362.137 30.285  166.579   26.236  166.579   26.236  0.0000    0.0000  362.137 30.285  ?       ?       0.000000       30.28501 
1 1 1 20  -1  11 o 110.311 20.822  15.490    5.3420  9.9870    11.174  17.120    6.0820  96.752  35.920  115.671 22.590  -18.91863      42.43299 
1 1 1 20  -1  12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -1  13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  -1  14 o 191.313 12.420  44.815    5.7054  46.964    6.8781  40.074    10.216  195.324 14.694  177.231 24.532  18.09346       28.59616 
1 1 1 20  -1  15 o 190.645 12.375  44.539    5.6652  49.633    8.4866  40.444    7.6087  199.767 17.782  180.201 17.718  19.56633       25.10262 
1 1 1 20  -1  16 o 128.114 21.260  21.007    6.3454  21.007    6.3454  0.0000    0.0000  128.114 21.260  ?       ?       0.000000       21.26048 
1 1 1 20  -1  17 o 238.477 14.737  70.209    8.4433  79.682    14.068  64.875    10.556  249.944 23.592  227.350 19.418  22.59369       30.55559 
1 1 1 20  -1  18 o 151.756 14.624  28.619    5.2917  31.011    6.5994  24.311    8.8559  157.015 17.718  134.745 28.133  22.26949       33.24757 
1 1 1 20  -1  19 o 135.055 20.446  23.413    6.4581  0.0000    0.0000  23.413    6.4581  ?       ?       135.055 20.446  0.000000       20.44562 
1 1 1 20  -1  20 o 181.177 14.307  40.773    6.2073  40.025    7.7225  42.138    10.434  177.957 18.232  179.406 24.748  -1.449234      30.73886 
1 1 1 20  -1  21 o 76.634  20.968  7.7175    3.9911  0.1097    5.9638  13.888    5.3711  55.932  24.160  102.406 22.354  -46.47396      32.91539 
1 1 1 20  -1  22 f 133.445 24.129  23.630    7.4875  23.630    7.4875  0.0000    0.0000  133.445 24.129  ?       ?       0.000000       24.12894 
1 1 1 20  0   0  o 291.986 15.839  104.119   11.124  92.210    24.060  107.357   12.545  267.257 38.390  296.099 17.628  -28.84244      42.24422 
1 1 1 20  0   1  o 140.568 13.189  24.205    4.4237  24.962    6.1904  23.414    6.3239  141.791 18.527  137.003 19.684  4.787766       27.03116 
1 1 1 20  0   2  o 434.321 18.570  230.908   19.427  242.177   27.389  219.497   27.560  442.008 25.778  420.051 27.325  21.95648       37.56531 
1 1 1 20  0   3  o 266.216 18.384  86.996    11.743  86.996    11.743  0.0000    0.0000  266.216 18.384  ?       ?       0.000000       18.38421 
1 1 1 20  0   4  o 430.908 17.958  227.220   18.641  233.322   22.477  213.778   33.361  435.416 21.448  410.858 33.936  24.55753       40.14516 
1 1 1 20  0   5  o 355.489 14.197  153.976   12.160  141.537   18.532  163.382   16.115  338.302 22.824  365.084 18.342  -26.78204      29.28049 
1 1 1 20  0   6  o 234.717 18.293  67.794    10.284  0.0000    0.0000  67.794    10.284  ?       ?       234.717 18.293  0.000000       18.29349 
1 1 1 20  0   7  o 84.019  18.208  8.9671    3.5864  8.6393    4.4683  9.5605    6.0126  82.325  22.044  87.242  26.342  -4.916359      34.34842 
1 1 1 20  0   8  o 533.965 21.534  351.983   27.704  334.452   48.934  360.252   33.608  506.654 40.338  537.517 25.975  -30.86322      47.97783 
1 1 1 20  0   9  o 339.886 28.692  145.942   23.324  145.942   23.324  0.0000    0.0000  339.886 28.692  ?       ?       0.000000       28.69249 
1 1 1 20  0   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  0   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  0   12 o 240.061 18.561  71.379    10.674  0.0000    0.0000  71.379    10.674  ?       ?       240.061 18.561  0.000000       18.56140 
1 1 1 20  0   13 o 185.014 12.423  41.909    5.5167  47.861    9.9336  39.255    6.6337  195.213 21.429  178.310 15.566  16.90248       26.48602 
1 1 1 20  0   14 o 158.607 13.525  30.967    5.1296  33.347    7.8851  29.220    6.7543  162.670 20.534  152.681 18.715  9.989685       27.78321 
1 1 1 20  0   15 o 150.842 15.639  28.256    5.6126  28.375    8.8559  28.176    7.2559  147.814 25.752  149.095 20.717  -1.280670      33.05046 
1 1 1 20  0   16 o 89.625  20.888  10.429    4.4357  12.259    5.0654  4.4135    9.1859  96.998  22.122  77.833  31.502  19.16595       38.49369 
1 1 1 20  0   17 o 193.229 14.151  46.136    6.5556  48.069    10.507  44.904    8.3885  193.763 22.904  189.038 18.622  4.724564       29.51862 
1 1 1 20  0   18 o 138.731 25.456  25.375    8.2118  0.0000    0.0000  25.375    8.2118  ?       ?       138.731 25.456  0.000000       25.45574 
1 1 1 20  0   19 o 42.358  18.297  -0.1941   3.4206  0.9765    5.0490  -1.1871   4.6503  54.251  22.785  46.810  20.743  7.440956       30.81274 
1 1 1 20  0   20 o 145.720 16.652  26.788    5.7531  23.358    7.7566  30.982    8.5772  132.393 25.188  153.597 23.908  -21.20374      34.72776 
1 1 1 20  0   21 o 200.808 16.954  50.756    8.1425  50.756    8.1425  0.0000    0.0000  200.808 16.954  ?       ?       0.000000       16.95399 
1 1 1 20  1   0  o 359.116 17.532  157.753   15.154  141.055   23.815  169.115   19.644  335.374 29.721  370.451 22.065  -35.07693      37.01600 
1 1 1 20  1   1  o 462.793 20.253  262.841   22.574  248.748   31.544  277.636   32.319  446.139 29.451  471.932 28.499  -25.79340      40.98215 
1 1 1 20  1   2  o 343.616 41.962  153.460   34.089  153.460   34.089  0.0000    0.0000  343.616 41.962  ?       ?       0.000000       41.96197 
1 1 1 20  1   3  o 154.727 12.780  29.270    4.7314  28.732    5.6774  30.492    8.5604  152.812 15.608  155.702 23.504  -2.889282      28.21453 
1 1 1 20  1   4  o 258.164 12.260  81.099    7.6196  87.694    11.657  76.179    10.068  267.238 18.176  249.304 16.827  17.93372       24.76889 
1 1 1 20  1   5  o 322.357 21.657  128.341   16.756  0.0000    0.0000  128.341   16.756  ?       ?       322.357 21.657  0.000000       21.65651 
1 1 1 20  1   6  o 259.721 12.960  82.203    8.1007  82.881    9.6864  80.627    14.774  260.269 15.486  254.196 24.373  6.072723       28.87650 
1 1 1 20  1   7  o 347.271 15.327  147.384   12.819  141.406   22.698  150.184   15.533  335.230 28.310  349.598 18.469  -14.36801      33.80203 
1 1 1 20  1   8  o 172.876 15.185  36.744    6.2732  43.648    7.2947  17.140    12.292  188.309 16.203  116.298 38.029  72.01044       41.33694 
1 1 1 20  1   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  1   10 o 98.165  20.735  12.330    4.7598  13.351    5.4677  9.1365    9.6721  101.823 22.810  91.630  33.522  10.19274       40.54649 
1 1 1 20  1   11 o 184.185 16.885  41.955    7.4248  0.0000    0.0000  41.955    7.4248  ?       ?       184.185 16.885  0.000000       16.88514 
1 1 1 20  1   12 o 421.970 20.073  220.764   20.390  221.921   25.856  218.859   33.162  419.611 25.645  410.448 33.764  9.163727       42.39906 
1 1 1 20  1   13 o 181.903 13.136  40.608    5.7300  34.308    9.8061  43.874    7.0609  163.283 25.726  188.482 15.658  -25.19899      30.11681 
1 1 1 20  1   14 o 82.660  20.088  8.8185    3.9689  4.0934    5.9252  12.664    5.3453  67.313  25.890  98.686  22.882  -31.37296      34.55262 
1 1 1 20  1   15 o 66.554  26.719  3.1332    6.5500  3.1332    6.5500  0.0000    0.0000  66.554  26.719  ?       ?       0.000000       26.71923 
1 1 1 20  1   16 o 53.900  21.336  2.1622    4.1189  9.6186    6.0699  -4.2015   5.6075  86.205  26.554  46.118  21.338  40.08748       34.06546 
1 1 1 20  1   17 o 134.319 25.662  23.813    8.0184  0.0000    0.0000  23.813    8.0184  ?       ?       134.319 25.662  0.000000       25.66221 
1 1 1 20  1   18 o 109.295 20.061  15.442    5.0985  16.463    7.2930  14.465    7.1304  110.443 27.467  103.483 27.907  6.959755       39.15627 
1 1 1 20  1   19 o 174.672 17.025  38.365    7.0884  44.448    10.316  32.925    9.7563  184.885 23.653  157.249 26.650  27.63586       35.63242 
1 1 1 20  1   20 o 224.714 19.693  64.309    10.576  64.841    13.120  63.321    17.870  222.303 24.872  210.604 36.467  11.69878       44.14157 
1 1 1 20  1   21 f 60.741  22.522  3.9198    4.3904  6.7765    4.9476  -6.6633   9.5230  73.094  24.138  58.861  27.429  14.23328       36.53810 
1 1 1 20  2   0  o 232.225 12.981  65.703    7.2486  61.307    9.5312  71.735    11.163  223.369 17.822  241.378 19.318  -18.00829      26.28304 
1 1 1 20  2   1  o 48.723  20.880  -0.1574   4.3877  -0.1574   4.3877  0.0000    0.0000  48.723  20.880  ?       ?       0.000000       20.88046 
1 1 1 20  2   2  o 207.408 12.107  52.392    6.0359  50.470    7.1767  57.039    11.158  203.118 14.735  214.388 21.863  -11.26973      26.36526 
1 1 1 20  2   3  o 175.699 11.968  37.642    5.0462  36.073    6.9209  39.424    7.3734  171.099 16.978  178.876 17.289  -7.776489      24.23195 
1 1 1 20  2   4  o 256.798 18.690  81.133    11.508  0.0000    0.0000  81.133    11.508  ?       ?       256.798 18.690  0.000000       18.69012 
1 1 1 20  2   5  o 209.080 12.220  53.279    6.1415  52.464    10.569  53.694    7.5466  205.391 21.638  209.387 15.029  -3.996231      26.34514 
1 1 1 20  2   6  o 198.816 12.933  48.269    6.1740  51.765    7.8182  42.476    10.064  205.335 15.895  184.058 23.160  21.27687       28.08926 
1 1 1 20  2   7  o 598.166 26.621  447.177   38.347  430.103   87.905  451.190   42.616  537.374 69.374  598.460 29.588  -61.08630      75.42033 
1 1 1 20  2   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  2   9  o 294.237 15.559  106.150   11.013  123.255   25.116  102.078   12.254  308.398 34.314  287.861 17.719  20.53705       38.61853 
1 1 1 20  2   10 o 243.953 12.856  72.711    7.5452  76.267    10.492  68.902    10.858  248.586 17.596  235.703 19.249  12.88287       26.07989 
1 1 1 20  2   11 o 269.348 18.751  89.852    12.117  0.0000    0.0000  89.852    12.117  ?       ?       269.348 18.751  0.000000       18.75057 
1 1 1 20  2   12 o 191.724 11.664  44.929    5.3735  47.242    6.4125  39.475    9.8466  196.180 13.624  176.197 23.752  19.98279       27.38194 
1 1 1 20  2   13 o 62.092  17.798  4.8747    2.8055  1.3894    4.1481  7.8133    3.8088  51.659  21.072  77.886  20.116  -26.22687      29.13228 
1 1 1 20  2   14 o 228.148 22.852  65.950    12.418  65.950    12.418  0.0000    0.0000  228.148 22.852  ?       ?       0.000000       22.85230 
1 1 1 20  2   15 o 46.657  16.768  2.2969    2.4058  3.2320    3.2570  1.1742    3.5689  54.619  19.524  47.818  19.531  6.801052       27.61593 
1 1 1 20  2   16 f 120.504 15.843  18.228    4.4975  19.685    6.3649  16.775    6.3559  123.213 22.214  112.919 24.052  10.29435       32.74083 
1 1 1 20  2   17 o 172.861 23.686  38.717    9.6251  0.0000    0.0000  38.717    9.6251  ?       ?       172.861 23.686  0.000000       23.68588 
1 1 1 20  2   18 o 41.968  17.459  0.6223    2.9226  -2.4596   3.4945  7.7950    5.3313  36.935  17.002  77.991  25.008  -41.05625      30.24013 
1 1 1 20  2   19 o 202.775 13.750  50.995    6.6914  47.368    10.893  53.193    8.4801  190.172 24.278  205.576 17.245  -15.40364      29.77956 
1 1 1 20  2   20 o 219.444 24.662  63.250    12.840  63.250    12.840  0.0000    0.0000  219.444 24.662  ?       ?       0.000000       24.66246 
1 1 1 20  3   0  o 480.888 35.501  294.035   40.926  294.035   40.926  0.0000    0.0000  480.888 35.501  ?       ?       0.000000       35.50133 
1 1 1 20  3   1  o 31.819  14.727  -2.2328   2.6741  -3.2850   3.5658  -0.8806   4.0423  36.043  16.792  44.772  19.607  -8.729061      25.81491 
1 1 1 20  3   2  o 138.721 14.260  23.658    4.7079  28.059    7.5214  20.823    6.0367  149.671 21.426  128.858 20.057  20.81268       29.34857 
1 1 1 20  3   3  o 188.118 31.117  45.437    13.639  0.0000    0.0000  45.437    13.639  ?       ?       188.118 31.117  0.000000       31.11735 
1 1 1 20  3   4  o 150.423 12.569  27.685    4.5229  17.998    9.0036  30.955    5.2307  117.590 31.203  158.914 13.770  -41.32412      34.10610 
1 1 1 20  3   5  f 96.824  14.267  11.657    3.2352  11.895    4.1101  11.270    5.2454  97.032  18.214  93.686  23.291  3.346550       29.56700 
1 1 1 20  3   6  o 164.772 11.946  33.164    4.7199  33.860    6.4783  32.378    6.8905  165.647 16.415  161.596 17.965  4.051895       24.33537 
1 1 1 20  3   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  3   8  o 276.662 19.815  94.789    13.147  94.964    21.767  94.688    16.496  270.461 34.091  274.415 25.181  -3.953522      42.38241 
1 1 1 20  3   9  o 238.224 12.214  69.261    7.0013  58.998    12.108  74.416    8.5814  216.548 23.538  246.415 14.489  -29.86777      27.64001 
1 1 1 20  3   10 o 75.325  23.151  7.1006    4.6169  0.0000    0.0000  7.1006    4.6169  ?       ?       75.325  23.151  0.000000       23.15105 
1 1 1 20  3   11 o 559.683 25.043  394.155   33.752  382.432   53.906  401.714   43.288  531.740 42.340  557.614 32.293  -25.87372      53.24991 
1 1 1 20  3   12 o 116.153 16.114  16.879    4.3971  11.028    6.0803  23.293    6.3665  92.094  26.138  135.689 20.036  -43.59494      32.93384 
1 1 1 20  3   13 o 149.717 16.230  27.902    5.7727  27.902    5.7727  0.0000    0.0000  149.717 16.230  ?       ?       0.000000       16.23022 
1 1 1 20  3   14 o 57.487  17.741  4.0999    2.7079  3.9796    4.4027  4.1730    3.4343  61.686  22.609  59.559  20.120  2.126179       30.26486 
1 1 1 20  3   15 o 199.484 16.029  49.465    7.6546  54.723    10.265  42.878    11.488  207.936 20.724  180.844 27.150  27.09201       34.15601 
1 1 1 20  3   16 o 239.738 25.174  74.452    14.353  0.0000    0.0000  74.452    14.353  ?       ?       239.738 25.174  0.000000       25.17440 
1 1 1 20  3   17 o 165.742 12.489  33.899    4.9606  35.003    5.9108  31.270    9.1229  167.724 14.747  154.049 25.415  13.67509       29.38386 
1 1 1 20  3   18 o 89.947  18.486  10.494    3.8800  9.3018    4.8365  12.648    6.4993  83.800  23.143  96.714  26.873  -12.91343      35.46525 
1 1 1 20  3   19 o 64.070  21.956  4.9493    4.0917  4.9493    4.0917  0.0000    0.0000  64.070  21.956  ?       ?       0.000000       21.95593 
1 1 1 20  3   20 o 83.379  19.512  9.1338    3.8576  7.9046    4.8763  11.190    6.3065  77.592  23.782  90.917  26.867  -13.32496      35.88049 
1 1 1 20  4   0  o 506.869 29.488  322.022   35.929  322.022   35.929  0.0000    0.0000  506.869 29.488  ?       ?       0.000000       29.48804 
1 1 1 20  4   1  o 212.081 13.206  54.891    6.7281  56.369    10.187  53.748    8.9606  213.456 20.000  208.893 17.941  4.563080       26.86829 
1 1 1 20  4   2  o 214.239 16.868  56.404    8.6542  61.099    10.631  47.177    14.902  222.251 20.027  190.772 33.581  31.47856       39.09955 
1 1 1 20  4   3  o 526.678 31.506  350.442   39.877  347.609   67.267  351.976   49.516  500.811 56.627  521.168 39.652  -20.35696      69.12946 
1 1 1 20  4   4  o 158.314 10.327  30.529    3.9255  30.375    5.9210  30.651    5.2436  156.961 15.842  158.060 13.882  -1.098557      21.06351 
1 1 1 20  4   5  o 398.222 16.773  194.345   16.089  199.787   22.439  188.587   23.081  401.011 23.278  388.871 24.713  12.13928       33.94976 
1 1 1 20  4   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  4   7  o 147.769 12.689  26.777    4.4832  27.834    5.6814  25.034    7.2983  150.018 15.930  140.568 22.245  9.450104       27.36086 
1 1 1 20  4   8  o 95.319  18.453  11.541    4.0931  8.3748    5.7986  14.685    5.7784  82.115  26.054  106.753 23.093  -24.63848      34.81515 
1 1 1 20  4   9  o 53.623  20.550  2.4786    3.7236  0.0000    0.0000  2.4786    3.7236  ?       ?       53.623  20.550  0.000000       20.54989 
1 1 1 20  4   10 o 200.319 13.460  49.216    6.4719  54.216    10.058  45.683    8.4544  208.292 20.258  191.606 18.507  16.68622       27.43843 
1 1 1 20  4   11 o 273.650 13.373  91.727    8.8082  95.162    12.264  88.067    12.659  276.949 18.447  265.802 19.871  11.14642       27.11341 
1 1 1 20  4   12 o 57.059  21.633  3.0150    4.0985  3.0150    4.0985  0.0000    0.0000  57.059  21.633  ?       ?       0.000000       21.63324 
1 1 1 20  4   13 o 197.796 11.844  47.936    5.6300  54.093    10.252  45.277    6.7369  207.113 20.783  191.447 14.688  15.66640       25.44932 
1 1 1 20  4   14 o 124.985 16.640  19.639    4.8964  16.708    6.2297  24.375    7.9200  112.959 23.605  136.505 24.952  -23.54535      34.34800 
1 1 1 20  4   15 o 255.783 25.742  84.838    15.680  0.0000    0.0000  84.838    15.680  ?       ?       255.783 25.742  0.000000       25.74171 
1 1 1 20  4   16 o 114.500 16.387  16.575    4.4009  15.364    5.7410  18.301    6.8534  108.089 22.722  117.366 24.956  -9.276314      33.75068 
1 1 1 20  4   17 o 78.425  18.920  8.0216    3.5407  8.8383    4.6042  6.8397    5.5389  81.863  22.570  74.573  25.546  7.290047       34.08785 
1 1 1 20  4   18 o 125.421 21.513  20.558    6.2796  20.558    6.2796  0.0000    0.0000  125.421 21.513  ?       ?       0.000000       21.51271 
1 1 1 20  4   19 o 163.887 15.470  33.706    6.0485  25.667    8.1895  43.352    8.9715  138.360 25.455  183.509 20.606  -45.14966      32.74956 
1 1 1 20  5   0  o 305.726 15.684  114.314   11.538  117.251   17.757  112.168   15.178  306.944 24.158  301.290 20.998  5.654633       32.00797 
1 1 1 20  5   1  o 419.677 17.241  215.739   17.431  206.878   23.946  225.727   25.423  407.984 24.423  426.022 24.826  -18.03781      34.82548 
1 1 1 20  5   2  o 363.954 30.702  167.748   26.725  0.0000    0.0000  167.748   26.725  ?       ?       363.954 30.702  0.000000       30.70168 
1 1 1 20  5   3  o 223.942 12.120  61.131    6.5281  62.749    8.7497  59.099    9.8043  226.058 16.138  218.699 18.750  7.358749       24.73866 
1 1 1 20  5   4  o 724.057 29.039  660.084   50.658  681.041   61.325  615.063   89.885  728.785 34.957  661.745 56.812  67.04022       66.70471 
1 1 1 20  5   5  o 308.584 39.037  125.482   28.433  125.482   28.433  0.0000    0.0000  308.584 39.037  ?       ?       0.000000       39.03729 
1 1 1 20  5   6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  5   7  o 107.715 12.113  14.297    3.0954  12.534    4.6069  15.748    4.1794  99.094  19.948  112.355 15.847  -13.26116      25.47651 
1 1 1 20  5   8  o 106.380 23.658  14.643    5.9191  0.0000    0.0000  14.643    5.9191  ?       ?       106.380 23.658  0.000000       23.65842 
1 1 1 20  5   9  o 339.832 19.862  143.404   16.224  151.891   22.336  133.924   23.606  345.790 26.969  322.218 30.716  23.57288       40.87572 
1 1 1 20  5   10 o 580.844 24.516  424.916   34.301  459.203   60.063  408.321   41.785  579.251 43.262  562.575 30.884  16.67621       53.15451 
1 1 1 20  5   11 o 234.963 21.198  69.386    11.895  69.386    11.895  0.0000    0.0000  234.963 21.198  ?       ?       0.000000       21.19783 
1 1 1 20  5   12 o 223.895 13.722  61.659    7.3815  63.680    11.414  60.205    9.6777  224.673 21.297  219.604 18.423  5.069214       28.15989 
1 1 1 20  5   13 o 46.835  17.502  2.1008    2.6612  1.7288    3.1084  3.1220    5.1499  47.440  18.610  61.262  23.977  -13.82178      30.35184 
1 1 1 20  5   14 o 139.170 25.714  25.536    8.3216  0.0000    0.0000  25.536    8.3216  ?       ?       139.170 25.714  0.000000       25.71430 
1 1 1 20  5   15 o 181.260 14.735  40.818    6.3927  39.478    8.2263  42.861    10.157  176.322 19.659  181.862 23.697  -5.540207      30.79021 
1 1 1 20  5   16 o 139.201 14.301  24.163    4.7377  22.064    5.9587  27.771    7.8114  131.209 19.395  145.958 22.922  -14.74916      30.02629 
1 1 1 20  5   17 o 140.775 19.101  25.395    6.3243  25.395    6.3243  0.0000    0.0000  140.775 19.101  ?       ?       0.000000       19.10050 
1 1 1 20  5   18 o 105.117 14.731  13.958    3.6359  12.825    4.5356  15.994    6.0822  99.067  19.658  109.325 23.727  -10.25855      30.81216 
1 1 1 20  6   0  o 168.195 11.006  34.485    4.4444  32.554    5.4865  38.172    7.5798  162.878 14.091  175.598 18.140  -12.71951      22.97029 
1 1 1 20  6   1  o 204.843 23.364  52.584    11.348  0.0000    0.0000  52.584    11.348  ?       ?       204.843 23.364  0.000000       23.36427 
1 1 1 20  6   2  o 337.846 15.896  139.791   12.929  125.552   19.577  150.807   17.219  316.389 25.855  349.292 20.510  -32.90295      33.00175 
1 1 1 20  6   3  f 142.600 12.734  24.942    4.3380  25.766    5.0440  22.600    8.5023  144.592 14.651  132.027 27.566  12.56532       31.21735 
1 1 1 20  6   4  o 365.179 17.937  164.124   15.765  164.124   15.765  0.0000    0.0000  365.179 17.937  ?       ?       0.000000       17.93660 
1 1 1 20  6   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  6   6  o 128.897 18.038  20.809    5.4597  26.342    7.0898  12.747    8.5583  144.502 20.931  100.008 31.643  44.49341       37.93923 
1 1 1 20  6   7  o 87.623  17.363  9.7562    3.5432  0.0000    0.0000  9.7562    3.5432  ?       ?       87.623  17.363  0.000000       17.36331 
1 1 1 20  6   8  o 130.534 11.691  20.913    3.6452  21.579    4.4324  19.522    6.4074  132.124 14.114  123.448 22.320  8.675781       26.40848 
1 1 1 20  6   9  o 96.077  13.389  11.491    3.0214  10.514    3.9953  12.796    4.6177  90.607  18.878  99.948  19.837  -9.340561      27.38385 
1 1 1 20  6   10 o 118.133 13.919  17.317    3.8936  17.317    3.8936  0.0000    0.0000  118.133 13.919  ?       ?       0.000000       13.91898 
1 1 1 20  6   11 o 451.250 19.209  253.615   20.879  262.057   29.011  244.545   30.072  452.321 26.686  434.848 28.807  17.47336       39.26764 
1 1 1 20  6   12 o 79.353  12.803  7.8984    2.3692  7.6048    2.8358  8.5770    4.3112  77.191  15.751  81.181  21.615  -3.989876      26.74484 
1 1 1 20  6   13 o 260.628 25.816  87.998    16.030  0.0000    0.0000  87.998    16.030  ?       ?       260.628 25.816  0.000000       25.81552 
1 1 1 20  6   14 o 164.947 14.550  33.817    5.7348  33.449    7.1908  34.459    9.5060  162.561 18.660  162.143 25.094  0.4175110      31.27147 
1 1 1 20  6   15 o 202.701 12.986  50.732    6.3215  49.072    9.0335  52.325    8.8492  196.739 19.266  203.727 18.183  -6.988678      26.49109 
1 1 1 20  6   16 o 30.151  13.749  -1.3509   2.2146  -1.3509   2.2146  0.0000    0.0000  30.151  13.749  ?       ?       0.000000       13.74915 
1 1 1 20  6   17 o 105.792 14.601  14.123    3.6298  12.467    4.3760  17.776    6.4990  97.794  19.220  115.227 24.137  -17.43299      30.85437 
1 1 1 20  7   0  o 242.610 25.409  74.085    14.662  0.0000    0.0000  74.085    14.662  ?       ?       242.610 25.409  0.000000       25.40911 
1 1 1 20  7   1  o 67.865  17.354  5.8603    2.8541  5.2987    3.5567  6.8760    4.7828  65.613  20.347  74.779  23.654  -9.166801      31.20120 
1 1 1 20  7   2  o 197.882 16.054  48.222    7.6036  52.814    9.1667  38.094    13.613  206.476 18.588  169.710 34.405  36.76602       39.10547 
1 1 1 20  7   3  o 259.370 16.270  82.714    10.137  82.714    10.137  0.0000    0.0000  259.370 16.270  ?       ?       0.000000       16.27029 
1 1 1 20  7   4  o 149.375 14.635  27.519    5.2100  30.006    6.9352  24.297    7.8937  154.987 18.927  137.587 24.671  17.39938       31.09439 
1 1 1 20  7   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  7   6  o 220.090 24.943  61.447    13.020  0.0000    0.0000  61.447    13.020  ?       ?       220.090 24.943  0.000000       24.94290 
1 1 1 20  7   7  o 158.300 12.336  30.736    4.6773  32.341    6.5095  29.022    6.7252  161.300 16.970  152.230 18.691  9.069885       25.24503 
1 1 1 20  7   8  o 180.355 11.837  39.823    5.1255  34.753    6.6662  47.154    8.0163  167.229 16.736  194.883 17.215  -27.65392      24.00935 
1 1 1 20  7   9  o 174.468 10.908  37.219    4.5715  37.373    7.4922  37.127    5.7701  172.889 18.224  173.570 13.885  -0.6812744     22.91105 
1 1 1 20  7   10 o 357.056 27.305  164.118   23.359  164.118   23.359  0.0000    0.0000  357.056 27.305  ?       ?       0.000000       27.30540 
1 1 1 20  7   11 o 164.363 11.651  33.167    4.5932  30.723    6.8721  35.140    6.1752  156.135 18.596  168.185 15.378  -12.05006      24.13093 
1 1 1 20  7   12 o 168.239 18.399  35.672    7.3515  0.0000    0.0000  35.672    7.3515  ?       ?       168.239 18.399  0.000000       18.39920 
1 1 1 20  7   13 o 39.719  14.370  1.6334    1.7704  1.7463    2.0523  1.3048    3.5003  41.869  15.421  47.732  19.399  -5.863239      24.78193 
1 1 1 20  7   14 o 103.504 14.176  13.451    3.4494  14.356    4.1392  11.394    6.2403  106.245 16.687  92.237  26.577  14.00809       31.38116 
1 1 1 20  7   15 o 64.356  18.210  5.3476    2.9557  5.9613    3.1030  -0.6614   9.7098  67.746  18.469  68.361  30.147  -0.6147690     35.35457 
1 1 1 20  7   16 o 138.125 15.588  24.030    5.1072  22.026    5.7122  32.018    11.403  131.038 18.576  150.758 32.302  -19.72003      37.26236 
1 1 1 20  7   17 o 147.180 14.227  27.086    4.9923  24.941    5.9988  31.918    9.0039  139.646 18.228  154.805 24.939  -15.15845      30.89000 
1 1 1 20  8   0  o 218.002 14.238  58.250    7.4523  50.820    9.9798  67.617    11.205  201.794 20.782  233.276 20.091  -31.48170      28.90523 
1 1 1 20  8   1  o 94.645  15.925  11.255    3.5098  13.236    4.3597  7.6045    5.9169  102.278 18.329  79.456  26.403  22.82206       32.14166 
1 1 1 20  8   2  o 41.101  17.242  0.3572    2.8856  0.3572    2.8856  0.0000    0.0000  41.101  17.242  ?       ?       0.000000       17.24152 
1 1 1 20  8   3  o 173.109 10.687  36.558    4.4448  39.037    4.8750  24.345    10.822  178.785 11.353  135.018 33.388  43.76668       35.26514 
1 1 1 20  8   4  o 145.220 16.454  26.200    5.6671  29.416    6.0332  2.0886    16.519  153.969 16.487  94.124  40.429  59.84418       43.66153 
1 1 1 20  8   5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  8   6  o 233.546 12.791  66.776    7.1847  64.068    8.4579  73.797    13.617  228.010 15.456  241.616 23.646  -13.60660      28.24943 
1 1 1 20  8   7  o 145.824 11.185  26.052    3.9078  25.811    4.4900  26.805    7.9352  144.775 12.984  144.468 23.563  0.3079071      26.90314 
1 1 1 20  8   8  o 125.960 11.293  19.493    3.3978  22.651    3.8982  9.5060    6.9319  135.706 12.023  87.012  28.564  48.69431       30.99121 
1 1 1 20  8   9  o 50.666  18.749  2.5469    3.0401  2.5469    3.0401  0.0000    0.0000  50.666  18.749  ?       ?       0.000000       18.74943 
1 1 1 20  8   10 o 369.057 20.367  171.089   18.076  161.387   24.044  183.699   27.413  351.895 28.547  373.463 30.674  -21.56747      41.90275 
1 1 1 20  8   11 o 60.099  22.163  3.7640    4.2415  5.6323    6.4010  2.3015    5.6633  72.799  27.155  60.621  24.662  12.17873       36.68266 
1 1 1 20  8   12 o 100.936 16.896  12.981    3.9718  11.002    4.8287  17.121    6.9840  91.385  22.125  113.027 26.119  -21.64142      34.23026 
1 1 1 20  8   13 o 126.392 12.643  19.816    3.8061  20.687    5.1003  18.722    5.7175  127.851 16.940  120.295 20.416  7.556450       26.52919 
1 1 1 20  8   14 o 233.013 15.967  67.867    8.9281  63.208    11.288  75.652    14.592  221.889 21.334  239.896 25.589  -18.00655      33.31524 
1 1 1 20  8   15 o 115.891 17.427  17.183    4.7250  17.183    4.7250  0.0000    0.0000  115.891 17.427  ?       ?       0.000000       17.42692 
1 1 1 20  8   16 o 226.171 15.658  64.065    8.4970  61.808    10.498  68.354    14.468  219.649 20.017  225.918 27.064  -6.268494      33.66233 
1 1 1 20  9   0  o 41.035  16.469  1.0004    2.4876  1.6543    2.9816  -0.4973   4.5123  46.699  18.254  48.262  20.931  -1.563786      27.77249 
1 1 1 20  9   1  o 131.549 15.819  21.500    4.9233  19.771    5.3261  31.652    12.906  125.515 18.099  153.340 35.554  -27.82531      39.89589 
1 1 1 20  9   2  o 223.601 15.183  61.500    8.1474  61.500    8.1474  0.0000    0.0000  223.601 15.183  ?       ?       0.000000       15.18268 
1 1 1 20  9   3  o 217.522 11.348  57.751    5.9388  59.267    6.7191  52.336    12.697  220.065 12.701  202.069 26.678  17.99576       29.54669 
1 1 1 20  9   4  o 299.657 23.941  113.261   17.176  113.261   17.176  0.0000    0.0000  299.657 23.941  ?       ?       0.000000       23.94140 
1 1 1 20  9   5  o 242.449 28.947  76.081    16.609  76.081    16.609  0.0000    0.0000  242.449 28.947  ?       ?       0.000000       28.94710 
1 1 1 20  9   6  o 115.530 12.259  16.472    3.3670  20.397    5.1502  13.542    4.4497  127.502 17.167  103.116 18.556  24.38529       25.27931 
1 1 1 20  9   7  o 96.899  13.424  11.707    3.0561  13.199    3.8125  9.0257    5.1117  102.382 15.943  83.472  24.055  18.90928       28.85853 
1 1 1 20  9   8  o 189.849 18.661  45.209    8.4425  45.209    8.4425  0.0000    0.0000  189.849 18.661  ?       ?       0.000000       18.66052 
1 1 1 20  9   9  o 350.887 20.914  155.179   17.636  165.354   23.463  141.962   26.741  356.918 27.439  323.907 34.738  33.01126       44.26807 
1 1 1 20  9   10 o 158.007 20.146  31.810    7.5106  35.131    11.010  28.919    10.272  161.822 29.258  146.055 30.131  15.76703       41.99880 
1 1 1 20  9   11 o 118.320 28.853  19.072    8.1667  0.0000    0.0000  19.072    8.1667  ?       ?       118.320 28.853  0.000000       28.85307 
1 1 1 20  9   12 f 62.212  17.294  4.9787    2.6910  4.2263    3.0104  7.9706    6.0032  58.485  18.796  79.382  26.600  -20.89743      32.57036 
1 1 1 20  9   13 o 110.921 13.156  15.366    3.4546  14.833    4.4366  16.186    5.5057  107.544 17.703  111.125 21.297  -3.581314      27.69393 
1 1 1 20  9   14 o 305.237 25.464  122.726   18.594  122.726   18.594  0.0000    0.0000  305.237 25.464  ?       ?       0.000000       25.46365 
1 1 1 20  9   15 o 48.904  16.000  2.8983    2.1757  4.1342    2.4357  -1.9803   4.8394  56.867  16.668  45.773  20.654  11.09434       26.54074 
1 1 1 20  10  0  o 113.596 11.026  15.844    2.9859  16.429    3.3971  13.858    6.2614  115.443 12.382  103.037 25.348  12.40570       28.21029 
1 1 1 20  10  1  o 158.729 13.398  30.989    5.0863  30.989    5.0863  0.0000    0.0000  158.729 13.398  ?       ?       0.000000       13.39792 
1 1 1 20  10  2  o 44.482  16.268  1.9812    2.2774  0.4673    2.7379  5.3809    4.1029  40.469  16.872  66.829  21.978  -26.36030      27.70716 
1 1 1 20  10  3  o 229.484 15.246  64.905    8.3989  56.372    11.180  75.961    12.726  211.324 22.246  245.874 21.659  -34.55042      31.04860 
1 1 1 20  10  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  10  5  o 155.702 18.913  30.495    6.9639  43.485    9.3259  14.122    10.470  185.436 21.213  104.577 35.129  80.85923       41.03689 
1 1 1 20  10  6  o 276.475 15.149  94.319    10.073  112.091   16.463  83.683    12.736  297.328 23.116  257.979 20.620  39.34879       30.97614 
1 1 1 20  10  7  o 98.371  14.957  12.169    3.4404  12.169    3.4404  0.0000    0.0000  98.371  14.957  ?       ?       0.000000       14.95692 
1 1 1 20  10  8  o 176.615 11.620  38.303    4.9271  37.393    7.3468  39.047    6.6424  172.514 17.900  177.112 15.697  -4.598495      23.80736 
1 1 1 20  10  9  o 220.725 15.175  60.483    8.0375  53.799    9.9122  73.313    13.734  205.920 20.198  238.274 24.210  -32.35336      31.52933 
1 1 1 20  10  10 o 144.808 29.919  28.590    10.114  0.0000    0.0000  28.590    10.114  ?       ?       144.808 29.919  0.000000       29.91929 
1 1 1 20  10  11 o 164.745 14.809  33.847    5.8272  33.828    6.9112  33.894    10.838  163.560 17.789  157.850 29.523  5.709732       34.46832 
1 1 1 20  10  12 o 163.077 14.675  33.215    5.7161  32.486    6.7400  35.082    10.788  160.047 17.741  160.485 28.906  -0.4374695     33.91635 
1 1 1 20  10  13 o 311.270 25.482  127.710   18.982  127.710   18.982  0.0000    0.0000  311.270 25.482  ?       ?       0.000000       25.48169 
1 1 1 20  10  14 o 197.084 15.094  48.603    7.1273  45.170    8.4697  56.933    13.193  188.086 18.909  205.754 27.226  -17.66801      33.14806 
1 1 1 20  11  0  o 121.341 11.489  18.097    3.3255  18.097    3.3255  0.0000    0.0000  121.341 11.489  ?       ?       0.000000       11.48884 
1 1 1 20  11  1  o 65.630  13.980  5.4696    2.1472  4.1294    2.3850  11.201    4.9324  57.232  16.412  92.855  22.286  -35.62273      27.67719 
1 1 1 20  11  2  o 98.972  10.925  12.073    2.5670  11.863    2.8171  13.100    6.2323  97.851  12.188  99.818  25.706  -1.967110      28.44953 
1 1 1 20  11  3  o 109.125 25.678  15.690    6.6513  0.0000    0.0000  15.690    6.6513  ?       ?       109.125 25.678  0.000000       25.67766 
1 1 1 20  11  4  o 47.363  19.048  1.3908    3.3348  1.3908    3.3348  0.0000    0.0000  47.363  19.048  ?       ?       0.000000       19.04766 
1 1 1 20  11  5  o 109.638 17.687  15.256    4.5224  19.286    5.9498  9.7414    6.9596  122.545 20.857  87.486  28.615  35.05970       35.40989 
1 1 1 20  11  6  o 66.502  17.057  5.6902    2.7515  5.6902    2.7515  0.0000    0.0000  66.502  17.057  ?       ?       0.000000       17.05681 
1 1 1 20  11  7  o 207.132 14.116  53.059    7.0170  60.228    8.4587  37.237    12.566  219.998 16.036  164.780 32.740  55.21829       36.45662 
1 1 1 20  11  8  o 350.857 17.404  153.776   14.696  134.284   21.515  170.827   20.123  319.220 28.207  365.397 22.926  -46.17719      36.34926 
1 1 1 20  11  9  o 203.808 30.062  56.039    14.348  0.0000    0.0000  56.039    14.348  ?       ?       203.808 30.062  0.000000       30.06184 
1 1 1 20  11  10 o 262.422 14.208  85.361    8.9676  85.107    10.307  86.152    18.192  260.878 16.449  252.314 30.481  8.564392       34.63603 
1 1 1 20  11  11 o 105.766 13.259  14.009    3.3113  12.958    3.6755  18.538    7.6292  100.972 15.578  116.273 27.595  -15.30093      31.68844 
1 1 1 20  11  12 o 184.477 17.647  43.146    7.7639  43.146    7.7639  0.0000    0.0000  184.477 17.647  ?       ?       0.000000       17.64720 
1 1 1 20  11  13 o 117.296 14.428  17.316    3.9998  17.525    4.5808  16.647    8.2056  117.242 16.652  108.854 30.177  8.388054       34.46597 
1 1 1 20  12  0  o 257.776 16.102  82.170    9.9709  85.975    11.644  71.710    19.307  262.721 18.476  230.269 35.900  32.45200       40.37545 
1 1 1 20  12  1  o 165.894 13.323  33.912    5.2912  31.289    6.0741  42.169    10.775  158.557 16.090  180.701 25.398  -22.14424      30.06583 
1 1 1 20  12  2  o 104.355 26.057  14.422    6.5443  0.0000    0.0000  14.422    6.5443  ?       ?       104.355 26.057  0.000000       26.05669 
1 1 1 20  12  3  o 184.617 12.926  41.952    5.7249  40.456    6.5382  46.868    11.852  180.635 15.132  189.639 26.620  -9.004135      30.61976 
1 1 1 20  12  4  o 192.308 19.688  46.696    9.0119  46.696    9.0119  0.0000    0.0000  192.308 19.688  ?       ?       0.000000       19.68821 
1 1 1 20  12  5  o 252.579 19.416  80.318    11.749  80.318    11.749  0.0000    0.0000  252.579 19.416  ?       ?       0.000000       19.41611 
1 1 1 20  12  6  o 60.238  15.312  4.6589    2.2312  5.4827    3.1181  3.7945    3.1939  65.357  18.773  56.853  19.400  8.503654       26.99612 
1 1 1 20  12  7  o 307.477 16.813  118.031   12.434  113.107   14.373  132.676   24.787  298.917 20.032  311.527 33.482  -12.61041      39.01670 
1 1 1 20  12  8  o 180.775 19.577  41.619    8.4078  0.0000    0.0000  41.619    8.4078  ?       ?       180.775 19.577  0.000000       19.57669 
1 1 1 20  12  9  o 48.604  17.841  2.4441    2.7431  2.5930    3.0202  1.7430    6.5552  50.456  18.685  62.103  26.015  -11.64656      32.02971 
1 1 1 20  12  10 o 143.635 12.213  25.569    4.1951  24.123    4.6895  31.361    9.3870  138.856 14.188  152.639 26.430  -13.78317      29.99724 
1 1 1 20  12  11 o 218.201 16.130  59.815    8.4371  59.815    8.4371  0.0000    0.0000  218.201 16.130  ?       ?       0.000000       16.13010 
1 1 1 20  13  0  o 86.037  14.362  9.3300    2.8781  8.5730    3.6478  10.578    4.6842  81.431  18.917  90.010  21.791  -8.579697      28.85707 
1 1 1 20  13  1  o 144.918 27.363  27.819    9.2226  0.0000    0.0000  27.819    9.2226  ?       ?       144.918 27.363  0.000000       27.36297 
1 1 1 20  13  2  o 54.032  16.106  3.6633    2.2586  4.1973    2.6078  2.0597    4.5187  57.768  17.327  55.227  22.186  2.540257       28.15000 
1 1 1 20  13  3  o 121.763 13.800  18.459    3.9851  21.528    4.7582  11.248    7.2936  131.178 15.312  92.432  29.207  38.74573       32.97731 
1 1 1 20  13  4  o 92.571  26.158  11.430    6.1031  11.430    6.1031  0.0000    0.0000  92.571  26.158  ?       ?       0.000000       26.15755 
1 1 1 20  13  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  13  6  o 51.889  17.168  3.2307    2.5024  4.8186    3.0374  -0.1242   4.4150  61.635  18.746  48.117  20.786  13.51755       27.99105 
1 1 1 20  13  7  o 58.892  23.644  2.5524    5.1293  0.0000    0.0000  2.5524    5.1293  ?       ?       58.892  23.644  0.000000       23.64409 
1 1 1 20  13  8  o 139.575 18.044  24.852    5.9382  25.847    7.8228  23.500    9.1218  139.632 24.075  130.162 29.688  9.470001       38.22261 
1 1 1 20  13  9  o 190.949 12.561  45.140    5.7586  44.074    6.4847  49.113    12.525  187.941 14.402  190.361 28.096  -2.420731      31.57181 
1 1 1 20  13  10 o 167.954 18.820  36.106    7.5002  36.106    7.5002  0.0000    0.0000  167.954 18.820  ?       ?       0.000000       18.82047 
1 1 1 20  14  0  o 273.082 20.811  94.405    13.617  0.0000    0.0000  94.405    13.617  ?       ?       273.082 20.811  0.000000       20.81085 
1 1 1 20  14  1  o 33.342  14.806  -0.7828   2.3820  0.7452    2.9891  -3.4412   3.9428  42.862  17.729  37.839  17.638  5.023201       25.00836 
1 1 1 20  14  2  o 236.630 14.017  69.259    7.9715  68.363    8.0593  109.686   54.147  234.985 14.273  215.101 79.212  19.88437       80.48763 
1 1 1 20  14  3  f 230.770 16.224  66.487    8.9816  66.487    8.9816  0.0000    0.0000  230.770 16.224  ?       ?       0.000000       16.22448 
1 1 1 20  14  4  o 132.390 13.794  21.842    4.3443  25.033    5.1805  14.282    7.9748  141.291 15.438  102.101 30.222  39.18956       33.93707 
1 1 1 20  14  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  14  6  o 82.496  23.648  9.0451    4.9528  0.0000    0.0000  9.0451    4.9528  ?       ?       82.496  23.648  0.000000       23.64794 
1 1 1 20  14  7  o 219.544 13.626  59.856    7.1865  56.827    8.2054  69.828    14.890  212.727 16.097  227.885 27.628  -15.15808      31.97538 
1 1 1 20  14  8  o 97.055  15.503  12.011    3.5105  11.416    4.1089  13.621    6.7554  93.472  18.859  99.430  27.309  -5.957596      33.18824 
1 1 1 20  14  9  o 164.972 14.477  34.058    5.7076  34.058    5.7076  0.0000    0.0000  164.972 14.477  ?       ?       0.000000       14.47716 
1 1 1 20  15  0  o 254.283 14.896  80.262    9.1048  76.968    10.763  88.555    17.075  247.353 18.149  258.706 27.773  -11.35324      33.17702 
1 1 1 20  15  1  o 122.577 12.752  18.666    3.7187  22.490    6.1993  16.516    4.6478  132.169 20.057  113.803 17.474  18.36578       26.60168 
1 1 1 20  15  2  o 134.262 20.789  23.321    6.5208  23.321    6.5208  0.0000    0.0000  134.262 20.789  ?       ?       0.000000       20.78867 
1 1 1 20  15  3  o 138.204 14.672  23.908    4.8208  20.202    6.3940  28.789    7.3385  124.126 22.150  149.258 20.941  -25.13200      30.48128 
1 1 1 20  15  4  o 60.952  18.117  4.7538    2.8610  3.2966    3.5448  7.4769    4.8459  55.477  20.294  75.841  23.786  -20.36332      31.26677 
1 1 1 20  15  5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 20  15  6  o 34.447  15.627  -1.4769   2.8152  -3.9332   3.5401  2.7490    4.6433  34.091  16.145  57.355  22.670  -23.26461      27.83125 
1 1 1 20  15  7  o 169.971 13.235  35.942    5.3881  38.767    6.2011  27.238    10.885  175.949 14.734  137.497 33.174  38.45181       36.29862 
1 1 1 20  16  0  o 256.661 15.756  82.233    9.7159  85.395    11.889  75.875    16.860  259.581 19.104  236.475 30.221  23.10565       35.75292 
1 1 1 20  16  1  o 102.656 24.297  14.158    5.9273  14.158    5.9273  0.0000    0.0000  102.656 24.297  ?       ?       0.000000       24.29651 
1 1 1 20  16  2  o 93.489  14.901  11.101    3.2504  13.766    5.6165  9.7594    3.9857  101.376 23.419  86.187  19.599  15.18914       30.53861 
1 1 1 20  16  3  o 101.200 12.579  12.812    3.0071  16.343    5.7948  11.511    3.5179  110.892 22.417  94.850  15.927  16.04222       27.49844 
1 1 1 20  16  4  o 59.723  17.343  4.5925    2.6478  0.0000    0.0000  4.5925    2.6478  ?       ?       59.723  17.343  0.000000       17.34294 
1 1 1 20  16  5  o 158.066 35.680  36.629    13.292  36.056    13.435  63.149    91.402  156.296 36.300  150.178 73.682  6.117767       82.13862 
1 1 1 20  17  0  o 126.339 28.518  22.105    8.4913  22.286    8.5261  0.0001    94.130  126.861 28.532  138.183 68.992  -11.32222      74.65879 
1 1 1 20  17  1  o 317.409 15.696  126.142   11.990  129.635   13.709  114.770   24.735  320.148 17.807  280.659 37.438  39.48956       41.45694 
1 1 1 20  17  2  o 168.048 14.762  35.402    5.9284  35.478    7.7718  35.295    9.1684  165.846 19.801  163.061 24.007  2.784409       31.11979 
1 1 1 20  17  3  f 95.065  22.303  12.115    5.0300  0.0000    0.0000  12.115    5.0300  ?       ?       95.065  22.303  0.000000       22.30324 
1 1 1 20  18  0  o 120.814 23.966  19.638    6.7432  19.638    6.7432  0.0000    0.0000  120.814 23.966  ?       ?       0.000000       23.96563 
1 1 1 20  18  1  o 97.958  16.267  12.317    3.7122  11.985    7.1625  12.439    4.3406  93.152  28.872  97.436  19.136  -4.283783      34.63723 
1 1 1 21  -18 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -18 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -17 10 o 260.043 30.414  89.295    18.734  89.295    18.734  0.0000    0.0000  260.043 30.414  ?       ?       0.000000       30.41435 
1 1 1 21  -17 11 o 260.394 18.408  84.750    11.498  85.740    17.868  84.050    15.020  255.285 29.536  255.929 24.613  -0.6439056     38.44661 
1 1 1 21  -17 12 f 127.022 25.004  21.201    7.3947  28.494    10.253  13.294    10.676  145.446 30.187  101.815 35.438  43.63102       46.55263 
1 1 1 21  -17 13 o 184.368 30.374  45.406    13.049  0.0000    0.0000  45.406    13.049  ?       ?       184.368 30.374  0.000000       30.37413 
1 1 1 21  -17 14 o 92.639  25.663  11.355    5.9368  2.9284    8.8944  18.127    7.9728  73.378  30.487  115.970 28.647  -42.59147      41.83379 
1 1 1 21  -17 15 o 140.097 20.027  25.031    6.5811  24.881    9.3215  25.180    9.2928  135.909 29.275  136.848 29.028  -0.9387207     41.22648 
1 1 1 21  -16 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -16 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -16 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -16 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -16 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -16 5  o 255.590 15.379  80.672    9.4456  92.203    12.969  67.644    13.785  271.285 19.940  229.561 25.292  41.72398       32.20695 
1 1 1 21  -16 6  o 180.007 24.884  41.747    10.525  0.0000    0.0000  41.747    10.525  ?       ?       180.007 24.884  0.000000       24.88415 
1 1 1 21  -16 7  o 166.326 19.829  34.906    7.8057  28.129    12.382  39.374    10.055  142.638 35.970  174.917 24.480  -32.27902      43.51006 
1 1 1 21  -16 8  o 328.569 21.762  135.921   17.165  137.306   24.462  134.577   24.093  322.911 31.790  319.804 31.618  3.106659       44.83656 
1 1 1 21  -16 9  o 94.871  32.082  11.367    8.7323  11.367    8.7323  0.0000    0.0000  94.871  32.082  ?       ?       0.000000       32.08237 
1 1 1 21  -16 10 o 142.590 20.638  25.881    6.8981  27.028    9.6738  24.695    9.8392  142.465 29.110  135.377 30.801  7.088776       42.38052 
1 1 1 21  -16 11 o 169.685 18.624  36.174    7.5042  51.282    10.699  21.546    10.528  200.740 22.462  125.318 33.959  75.42195       40.71512 
1 1 1 21  -16 12 o 305.396 25.197  119.533   18.413  0.0000    0.0000  119.533   18.413  ?       ?       305.396 25.197  0.000000       25.19731 
1 1 1 21  -16 13 o 169.259 18.966  36.109    7.6169  39.445    9.9723  31.438    11.801  174.751 24.293  151.558 33.174  23.19299       41.11814 
1 1 1 21  -16 14 o 142.947 19.076  25.901    6.4191  29.009    8.2278  21.067    10.261  149.674 23.547  123.563 33.544  26.11057       40.98357 
1 1 1 21  -16 15 o 272.709 18.532  93.087    12.129  87.253    15.283  103.014   19.936  260.509 24.590  279.193 30.049  -18.68378      38.82799 
1 1 1 21  -16 16 o 153.558 24.310  30.691    8.7125  24.300    11.343  39.889    13.607  131.819 35.042  170.039 34.330  -38.21933      49.05589 
1 1 1 21  -16 17 o 80.363  26.802  8.0865    6.0961  2.2927    7.8917  16.659    9.5994  68.678  28.640  110.326 33.278  -41.64795      43.90521 
1 1 1 21  -15 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -15 1  f 298.914 18.805  111.417   13.502  107.672   22.388  113.558   16.926  284.524 33.217  299.054 23.636  -14.52988      40.76744 
1 1 1 21  -15 2  o 92.374  34.336  9.5692    10.216  9.5692    10.216  0.0000    0.0000  92.374  34.336  ?       ?       0.000000       34.33577 
1 1 1 21  -15 3  o 102.630 24.400  13.817    5.9567  12.899    8.3261  14.779    8.5255  99.326  31.182  105.396 31.261  -6.069656      44.15392 
1 1 1 21  -15 4  o 194.244 18.492  47.160    8.5674  58.534    11.804  34.496    12.455  214.628 23.145  159.728 33.375  54.90042       40.61531 
1 1 1 21  -15 5  o 393.810 27.189  198.823   25.691  0.0000    0.0000  198.823   25.691  ?       ?       393.810 27.189  0.000000       27.18914 
1 1 1 21  -15 6  o 261.057 16.019  84.211    10.047  72.479    14.523  94.980    13.914  237.807 25.705  275.026 21.118  -37.21892      33.26693 
1 1 1 21  -15 7  o 122.205 23.567  19.369    6.7011  4.9072    10.296  29.996    8.8261  82.158  33.316  152.317 24.858  -70.15971      41.56757 
1 1 1 21  -15 8  o 162.201 32.700  35.392    12.362  35.392    12.362  0.0000    0.0000  162.201 32.700  ?       ?       0.000000       32.69987 
1 1 1 21  -15 9  o 58.065  25.212  -0.4518   6.5628  2.0057    8.3964  -4.3106   10.521  70.330  29.450  66.945  30.307  3.384872       42.25924 
1 1 1 21  -15 10 o 246.062 18.033  75.357    10.638  62.740    13.589  95.331    17.097  220.820 25.986  272.511 26.314  -51.69110      36.98259 
1 1 1 21  -15 11 o 194.176 24.957  48.471    11.429  0.0000    0.0000  48.471    11.429  ?       ?       194.176 24.957  0.000000       24.95657 
1 1 1 21  -15 12 o 149.678 20.394  28.432    7.1780  13.452    10.788  40.332    9.6154  102.887 35.635  177.668 22.953  -74.78107      42.38706 
1 1 1 21  -15 13 o 239.410 19.942  71.977    11.422  70.024    16.063  73.975    16.244  230.997 29.473  237.867 28.878  -6.870621      41.26240 
1 1 1 21  -15 14 f 139.845 20.648  24.956    6.7618  28.994    8.0523  15.296    12.453  150.047 22.957  108.721 38.244  41.32670       44.60524 
1 1 1 21  -15 15 o 200.972 21.295  51.294    10.175  51.294    10.175  0.0000    0.0000  200.972 21.295  ?       ?       0.000000       21.29507 
1 1 1 21  -15 16 o 306.944 16.908  117.176   12.481  112.182   21.480  119.722   15.336  290.435 31.118  308.007 20.745  -17.57248      37.39900 
1 1 1 21  -15 17 o 108.549 30.001  15.996    8.1241  11.864    13.050  18.610    10.381  101.022 38.531  115.955 34.522  -14.93295      51.73339 
1 1 1 21  -15 18 o 100.989 27.862  13.707    7.0138  3.8862    9.2414  27.050    10.772  76.207  31.311  140.052 32.488  -63.84440      45.12027 
1 1 1 21  -14 0  o 91.864  26.182  11.046    6.0882  14.999    9.6597  8.4417    7.8419  106.434 33.610  85.016  30.306  21.41801       45.25535 
1 1 1 21  -14 1  o 113.499 34.637  17.319    10.358  17.319    10.358  0.0000    0.0000  113.499 34.637  ?       ?       0.000000       34.63653 
1 1 1 21  -14 2  o 186.030 21.264  43.729    9.3786  78.183    15.109  22.135    11.962  247.141 25.698  127.003 36.857  120.1381       44.93140 
1 1 1 21  -14 3  o 56.135  24.297  -0.3289   6.0553  -0.1261   10.085  -0.4432   7.5721  72.068  31.274  62.350  27.077  9.718079       41.36688 
1 1 1 21  -14 4  o 163.066 25.825  34.391    9.8286  0.0000    0.0000  34.391    9.8286  ?       ?       163.066 25.825  0.000000       25.82528 
1 1 1 21  -14 5  o 117.180 21.121  17.596    5.7553  26.814    9.1975  11.664    7.3784  142.946 27.651  94.894  29.285  48.05198       40.27668 
1 1 1 21  -14 6  o 112.488 21.713  16.292    5.6830  18.776    8.9832  14.634    7.3381  118.392 31.051  105.183 28.287  13.20994       42.00340 
1 1 1 21  -14 7  o 240.846 20.098  72.573    11.580  79.455    16.733  66.248    16.042  247.872 28.478  225.133 30.282  22.73888       41.56904 
1 1 1 21  -14 8  o 223.012 19.963  62.272    10.634  49.609    14.650  76.375    15.461  193.156 32.574  243.893 26.694  -50.73723      42.11443 
1 1 1 21  -14 9  o 156.569 18.655  30.762    6.9130  31.485    9.8135  30.050    9.7397  155.312 27.161  151.453 27.656  3.859711       38.76280 
1 1 1 21  -14 10 o 124.006 26.218  20.193    7.6034  32.749    14.962  15.821    8.8283  152.704 40.084  108.889 31.682  43.81586       51.09288 
1 1 1 21  -14 11 o 227.092 19.975  64.649    10.840  0.0000    0.0000  64.649    10.840  ?       ?       227.092 19.975  0.000000       19.97542 
1 1 1 21  -14 12 o 52.472  23.004  -0.9337   5.5780  -4.5919   7.8348  2.8265    7.9433  56.101  25.688  70.572  29.016  -14.47065      38.75300 
1 1 1 21  -14 13 o 187.848 22.048  44.823    9.8087  33.866    12.883  59.935    15.129  157.261 34.850  213.326 30.221  -56.06529      46.12846 
1 1 1 21  -14 14 o 181.945 20.459  41.838    8.8312  41.838    8.8312  0.0000    0.0000  181.945 20.459  ?       ?       0.000000       20.45885 
1 1 1 21  -14 15 o 155.243 17.727  30.248    6.5252  38.929    8.2559  15.800    10.651  175.574 19.823  108.734 35.389  66.84008       40.56308 
1 1 1 21  -14 16 o 292.875 16.242  106.378   11.439  81.447    19.101  120.319   14.283  246.112 32.977  309.926 19.183  -63.81432      38.15087 
1 1 1 21  -14 17 o 235.901 30.088  73.942    16.747  0.0000    0.0000  73.942    16.747  ?       ?       235.901 30.088  0.000000       30.08848 
1 1 1 21  -14 18 o 59.276  24.332  1.9514    5.5740  -4.3897   6.8125  14.794    9.6950  51.542  23.730  104.716 33.738  -53.17444      41.24779 
1 1 1 21  -14 19 o 292.208 18.619  107.126   13.066  93.975    29.166  110.428   14.615  246.153 50.764  295.442 20.620  -49.28957      54.79239 
1 1 1 21  -13 0  o 87.900  33.931  7.5892    10.203  7.5892    10.203  0.0000    0.0000  87.900  33.931  ?       ?       0.000000       33.93079 
1 1 1 21  -13 1  o 55.383  23.162  0.9815    5.1834  6.4449    9.8112  -1.1339   6.1050  84.469  33.084  54.651  24.010  29.81765       40.87850 
1 1 1 21  -13 2  o 264.281 18.116  86.674    11.489  106.217   18.833  75.090    14.500  287.854 27.431  242.858 25.091  44.99681       37.17525 
1 1 1 21  -13 3  o 174.117 23.637  38.636    9.6798  0.0000    0.0000  38.636    9.6798  ?       ?       174.117 23.637  0.000000       23.63734 
1 1 1 21  -13 4  o 249.176 15.786  76.535    9.4474  78.786    13.109  74.102    13.628  250.475 21.898  242.102 23.615  8.373077       32.20555 
1 1 1 21  -13 5  o 225.844 14.848  62.762    8.0509  71.263    11.495  54.576    11.280  238.885 20.118  207.806 22.860  31.07950       30.45196 
1 1 1 21  -13 6  o 173.093 16.337  37.138    6.7463  42.319    9.3997  31.634    9.6882  183.150 21.678  156.242 26.639  26.90723       34.34470 
1 1 1 21  -13 7  o 300.093 25.026  114.093   17.966  114.093   17.966  0.0000    0.0000  300.093 25.026  ?       ?       0.000000       25.02559 
1 1 1 21  -13 8  o 156.984 21.022  31.154    7.7670  13.623    10.319  54.069    11.797  103.661 34.875  206.248 24.149  -102.5867      42.42043 
1 1 1 21  -13 9  o 236.957 14.847  69.097    8.4507  75.056    11.490  62.076    12.473  245.322 19.562  221.275 23.717  24.04657       30.74389 
1 1 1 21  -13 10 o 210.621 23.015  56.190    11.512  0.0000    0.0000  56.190    11.512  ?       ?       210.621 23.015  0.000000       23.01472 
1 1 1 21  -13 11 o 84.308  23.689  9.2022    5.0201  11.191    7.0323  7.1352    7.1686  93.008  28.570  79.926  28.916  13.08271       40.64912 
1 1 1 21  -13 12 o 118.090 24.839  18.227    6.8568  26.822    12.281  14.334    8.2651  139.576 36.158  104.021 30.761  35.55541       47.47248 
1 1 1 21  -13 13 o 205.938 28.237  55.255    13.670  55.255    13.670  0.0000    0.0000  205.938 28.237  ?       ?       0.000000       28.23712 
1 1 1 21  -13 14 o 164.618 18.073  33.960    7.0646  32.808    8.2203  37.218    13.817  160.459 21.782  164.519 35.806  -4.060150      41.91111 
1 1 1 21  -13 15 o 181.072 21.776  41.694    9.3285  35.882    17.689  43.933    10.979  156.652 44.622  184.346 25.339  -27.69427      51.31485 
1 1 1 21  -13 16 o 442.606 25.807  251.221   27.457  0.0000    0.0000  251.221   27.457  ?       ?       442.606 25.807  0.000000       25.80709 
1 1 1 21  -13 17 o 172.718 18.632  37.574    7.6464  29.185    9.3441  54.578    13.303  148.561 27.049  203.901 27.743  -55.33971      38.74682 
1 1 1 21  -13 18 o 298.502 16.631  110.847   11.938  104.256   16.526  118.039   17.264  284.759 24.269  303.484 23.751  -18.72498      33.95771 
1 1 1 21  -13 19 o 239.194 28.294  75.523    16.023  75.523    16.023  0.0000    0.0000  239.194 28.294  ?       ?       0.000000       28.29383 
1 1 1 21  -13 20 o 186.099 17.333  43.460    7.6981  34.683    9.1663  64.466    14.181  163.235 23.973  221.455 27.087  -58.22018      36.17207 
1 1 1 21  -12 0  o 311.482 18.847  120.441   14.106  136.590   18.379  97.290    22.005  329.454 23.257  271.253 34.374  58.20148       41.50189 
1 1 1 21  -12 1  o 196.116 17.917  47.809    8.3897  44.035    10.123  56.088    14.992  186.422 22.978  207.095 30.933  -20.67323      38.53382 
1 1 1 21  -12 2  o 55.403  24.551  -1.7570   6.5147  -1.0036   10.676  -2.2039   8.2232  72.921  31.901  61.931  27.505  10.98931       42.12159 
1 1 1 21  -12 3  o 189.361 21.218  45.057    9.5334  45.747    14.825  44.572    12.449  185.273 34.411  185.399 28.742  -0.1264343     44.83529 
1 1 1 21  -12 4  o 257.527 20.535  82.710    12.662  86.957    14.840  71.343    24.275  262.751 23.647  225.173 46.205  37.57825       51.90448 
1 1 1 21  -12 5  o 106.140 24.305  14.640    6.0936  14.467    9.9145  14.745    7.7250  105.991 34.115  105.925 29.247  0.6522369E-01  44.93565 
1 1 1 21  -12 6  o 193.244 31.603  48.951    14.235  48.951    14.235  0.0000    0.0000  193.244 31.603  ?       ?       0.000000       31.60274 
1 1 1 21  -12 7  o 209.092 19.446  54.494    9.7039  65.775    14.127  44.416    13.353  227.116 26.246  184.048 31.162  43.06868       40.74247 
1 1 1 21  -12 8  o 155.223 19.767  30.269    7.2397  32.603    9.9352  27.626    10.571  158.734 26.884  144.278 31.255  14.45544       41.22652 
1 1 1 21  -12 9  o 61.693  28.481  -6.7809   9.9085  0.0000    0.0000  -6.7809   9.9085  ?       ?       61.693  28.481  0.000000       28.48092 
1 1 1 21  -12 10 o 123.561 19.530  19.334    5.6325  12.639    7.4511  28.260    8.6038  98.474  29.229  148.101 24.949  -49.62656      38.42934 
1 1 1 21  -12 11 o 211.712 17.718  55.671    8.9731  74.939    20.722  51.224    9.9549  235.469 37.724  201.981 20.708  33.48827       43.03420 
1 1 1 21  -12 12 o 120.749 32.052  19.603    9.4983  19.603    9.4983  0.0000    0.0000  120.749 32.052  ?       ?       0.000000       32.05217 
1 1 1 21  -12 13 o 104.237 25.223  14.275    6.2780  12.840    7.3078  18.315    12.266  98.792  28.848  116.934 37.971  -18.14112      47.68642 
1 1 1 21  -12 14 o 137.227 19.784  23.878    6.3653  24.575    7.7175  22.395    11.257  137.758 24.081  127.718 35.322  10.03973       42.74951 
1 1 1 21  -12 15 o 117.625 32.614  18.787    9.5839  0.0000    0.0000  18.787    9.5839  ?       ?       117.625 32.614  0.000000       32.61427 
1 1 1 21  -12 16 o 121.376 24.770  19.326    7.0125  13.478    9.3500  26.843    10.602  101.420 33.167  140.568 31.965  -39.14764      46.06368 
1 1 1 21  -12 17 o 80.896  25.267  8.3853    5.4740  10.802    6.4988  2.4833    10.156  90.751  27.383  76.397  32.215  14.35389       42.27992 
1 1 1 21  -12 18 o 149.782 29.078  30.100    10.136  30.100    10.136  0.0000    0.0000  149.782 29.078  ?       ?       0.000000       29.07809 
1 1 1 21  -12 19 o 225.232 19.928  64.176    10.724  65.772    14.546  62.276    15.874  223.562 27.531  214.797 31.550  8.764969       41.87307 
1 1 1 21  -12 20 o 350.591 20.424  155.408   17.212  131.744   21.763  194.939   28.128  315.681 28.875  382.223 30.741  -66.54251      42.17512 
1 1 1 21  -11 0  o 285.308 17.244  100.500   11.822  120.283   15.438  72.442    18.385  310.741 20.696  234.814 33.369  75.92601       39.26580 
1 1 1 21  -11 1  o 171.849 18.977  36.868    7.7423  29.831    9.9647  47.586    12.298  151.291 28.322  192.472 27.226  -41.18138      39.28614 
1 1 1 21  -11 2  o 234.298 25.668  69.674    14.282  0.0000    0.0000  69.674    14.282  ?       ?       234.298 25.668  0.000000       25.66826 
1 1 1 21  -11 3  o 161.309 16.828  32.278    6.4571  37.434    10.773  29.386    8.0667  170.525 27.072  152.172 22.647  18.35323       35.29494 
1 1 1 21  -11 4  o 42.221  19.928  -5.7758   5.3078  -9.8190   8.3626  -3.0480   6.8688  51.751  24.597  54.727  24.658  -2.976234      34.82885 
1 1 1 21  -11 5  o 192.454 30.310  48.112    13.618  48.112    13.618  0.0000    0.0000  192.454 30.310  ?       ?       0.000000       30.31027 
1 1 1 21  -11 6  o 86.314  26.896  9.3928    6.2064  12.956    10.726  7.5991    7.6099  102.945 35.538  82.786  29.813  20.15888       46.38705 
1 1 1 21  -11 7  o 337.570 16.828  140.260   13.671  146.581   19.799  134.501   18.900  341.673 24.159  327.263 24.090  14.40982       34.11670 
1 1 1 21  -11 8  o 199.471 22.420  50.083    10.610  0.0000    0.0000  50.083    10.610  ?       ?       199.471 22.420  0.000000       22.41976 
1 1 1 21  -11 9  o 211.653 15.728  55.210    7.9792  62.803    11.719  48.647    10.895  223.718 21.981  196.106 23.478  27.61189       32.16136 
1 1 1 21  -11 10 o 148.172 18.956  27.529    6.6258  30.949    10.958  25.558    8.3189  153.137 30.708  140.660 25.433  12.47757       39.87269 
1 1 1 21  -11 11 o 332.232 25.358  139.744   20.185  139.744   20.185  0.0000    0.0000  332.232 25.358  ?       ?       0.000000       25.35761 
1 1 1 21  -11 12 o 48.518  22.555  -5.2624   6.3784  -5.7641   7.3167  -3.6737   13.019  52.216  24.234  76.313  34.202  -24.09769      41.91691 
1 1 1 21  -11 13 o 143.345 20.653  26.055    6.9413  17.799    8.8515  39.240    11.186  115.336 31.088  173.691 27.599  -58.35466      41.57149 
1 1 1 21  -11 14 o 197.145 27.377  50.419    12.679  0.0000    0.0000  50.419    12.679  ?       ?       197.145 27.377  0.000000       27.37692 
1 1 1 21  -11 15 o 154.436 21.782  30.424    7.8960  29.517    10.174  31.797    12.520  149.032 29.323  152.291 34.814  -3.259277      45.51767 
1 1 1 21  -11 16 o 171.270 16.722  36.577    6.8264  30.682    8.6775  46.151    11.058  154.054 24.122  189.242 24.799  -35.18831      34.59571 
1 1 1 21  -11 17 o 172.144 18.357  37.232    7.5116  32.569    9.5192  44.929    12.229  157.877 25.870  184.698 28.327  -26.82127      38.36243 
1 1 1 21  -11 18 o 76.359  28.785  6.0901    7.2322  6.0901    7.2322  0.0000    0.0000  76.359  28.785  ?       ?       0.000000       28.78501 
1 1 1 21  -11 19 o 154.941 16.543  30.101    6.0926  26.771    7.0357  40.085    12.182  144.479 20.767  172.341 30.388  -27.86238      36.80604 
1 1 1 21  -11 20 o 152.346 24.530  30.411    8.7157  0.0000    0.0000  30.411    8.7157  ?       ?       152.346 24.530  0.000000       24.52966 
1 1 1 21  -11 21 o 196.573 18.507  48.762    8.6796  46.128    11.046  53.012    14.033  187.898 24.967  198.297 30.270  -10.39894      39.23845 
1 1 1 21  -10 0  o 193.537 14.639  46.054    6.7895  49.204    9.5717  42.864    9.6322  198.483 20.259  184.541 22.056  13.94168       29.94806 
1 1 1 21  -10 1  o 106.681 29.882  14.902    8.0011  0.0000    0.0000  14.902    8.0011  ?       ?       106.681 29.882  0.000000       29.88160 
1 1 1 21  -10 2  o 306.183 14.990  114.904   11.047  108.918   14.459  123.298   17.122  296.197 20.343  314.173 22.727  -17.97592      30.50193 
1 1 1 21  -10 3  o 152.763 17.945  29.059    6.4922  28.329    9.2894  29.756    9.0770  148.096 26.975  152.331 25.588  -4.235779      37.18069 
1 1 1 21  -10 4  o 183.644 25.911  42.988    11.169  42.988    11.169  0.0000    0.0000  183.644 25.911  ?       ?       0.000000       25.91072 
1 1 1 21  -10 5  f 118.767 22.367  18.038    6.1780  17.214    8.2080  19.116    9.3834  114.482 29.510  120.252 31.829  -5.769203      43.40429 
1 1 1 21  -10 6  o 258.780 15.959  82.314    9.9217  80.505    12.372  85.573    16.608  254.507 20.304  259.718 26.875  -5.211716      33.68267 
1 1 1 21  -10 7  o 182.394 23.084  41.988    9.9373  0.0000    0.0000  41.988    9.9373  ?       ?       182.394 23.084  0.000000       23.08351 
1 1 1 21  -10 8  o 108.040 20.008  14.853    5.0267  10.764    7.7273  17.853    6.6185  92.839  30.138  117.619 24.118  -24.78002      38.60029 
1 1 1 21  -10 9  o 261.855 16.783  84.512    10.554  77.084    23.679  86.353    11.790  237.211 42.927  264.085 18.612  -26.87396      46.78773 
1 1 1 21  -10 10 o 149.403 26.820  28.896    9.3184  27.962    10.964  31.325    17.685  145.049 32.154  149.818 45.163  -4.768799      55.43988 
1 1 1 21  -10 11 o 204.235 22.663  52.596    10.987  52.596    10.987  0.0000    0.0000  204.235 22.663  ?       ?       0.000000       22.66337 
1 1 1 21  -10 12 o 120.111 21.745  18.475    6.0735  20.426    7.4837  14.710    10.395  125.262 25.612  106.830 34.974  18.43222       43.34894 
1 1 1 21  -10 13 o 101.842 28.153  13.653    7.1531  14.435    11.979  13.220    8.9177  107.426 37.529  101.134 32.335  6.292816       49.53817 
1 1 1 21  -10 14 o 118.745 37.072  19.027    11.785  0.0000    0.0000  19.027    11.785  ?       ?       118.745 37.072  0.000000       37.07170 
1 1 1 21  -10 15 o 235.290 16.075  68.515    9.0766  65.710    10.785  75.325    16.804  228.994 19.700  240.037 29.626  -11.04262      35.57748 
1 1 1 21  -10 16 o 289.262 16.564  103.677   11.519  98.442    19.137  106.651   14.424  274.470 29.335  291.345 20.641  -16.87531      35.86907 
1 1 1 21  -10 17 o 130.761 26.313  22.573    8.0189  22.573    8.0189  0.0000    0.0000  130.761 26.313  ?       ?       0.000000       26.31327 
1 1 1 21  -10 18 o 277.915 16.111  95.811    10.763  78.636    14.350  117.898   16.274  247.422 24.339  304.772 22.271  -57.35019      32.99070 
1 1 1 21  -10 19 o 97.906  23.031  12.643    5.3521  14.842    6.7275  8.8526    8.8336  105.220 26.502  87.098  32.008  18.12251       41.55531 
1 1 1 21  -10 20 o 92.999  33.969  10.557    9.9258  0.0000    0.0000  10.557    9.9258  ?       ?       92.999  33.969  0.000000       33.96909 
1 1 1 21  -10 21 o 315.850 25.521  129.758   19.295  106.242   32.792  142.211   23.863  255.033 54.887  325.631 30.717  -70.59772      62.89751 
1 1 1 21  -9  0  o 241.981 22.908  73.386    13.224  0.0000    0.0000  73.386    13.224  ?       ?       241.981 22.908  0.000000       22.90804 
1 1 1 21  -9  1  o 280.658 16.025  96.746    10.813  91.255    18.399  99.643    13.365  267.420 28.960  283.635 19.639  -16.21429      34.99088 
1 1 1 21  -9  2  o 141.088 20.563  25.060    6.7983  27.633    10.177  22.987    9.1355  145.369 29.994  132.525 29.330  12.84422       41.95066 
1 1 1 21  -9  3  o 279.011 22.180  97.035    14.817  97.035    14.817  0.0000    0.0000  279.011 22.180  ?       ?       0.000000       22.17978 
1 1 1 21  -9  4  o 78.759  26.748  7.3069    6.0703  6.3075    7.3303  9.4880    10.829  78.538  29.105  94.852  35.332  -16.31356      45.77634 
1 1 1 21  -9  5  o 237.097 14.273  68.847    8.1324  72.390    12.935  66.531    10.458  240.633 22.527  231.824 18.848  8.809143       29.37208 
1 1 1 21  -9  6  o 98.457  28.063  12.534    6.9942  0.0000    0.0000  12.534    6.9942  ?       ?       98.457  28.063  0.000000       28.06327 
1 1 1 21  -9  7  o 455.502 21.510  257.429   23.587  225.307   53.444  265.199   26.286  395.043 57.743  461.015 23.697  -65.97150      62.41616 
1 1 1 21  -9  8  o 113.637 24.317  16.682    6.4697  15.202    9.5915  17.917    8.7634  108.330 33.382  116.628 30.707  -8.297882      45.35756 
1 1 1 21  -9  9  o 227.303 15.859  63.577    8.6482  61.833    10.469  67.324    15.344  223.020 19.645  229.366 28.310  -6.345978      34.45879 
1 1 1 21  -9  10 o 175.358 21.566  38.685    8.9382  38.685    8.9382  0.0000    0.0000  175.358 21.566  ?       ?       0.000000       21.56632 
1 1 1 21  -9  11 o 83.525  27.259  8.6033    6.3172  6.5559    8.7449  10.838    9.1357  82.540  31.527  94.839  32.795  -12.29842      45.49153 
1 1 1 21  -9  12 o 238.783 19.694  71.025    11.252  74.707    15.245  66.618    16.677  241.981 26.529  225.957 31.421  16.02380       41.12272 
1 1 1 21  -9  13 o 168.376 30.472  37.339    11.931  0.0000    0.0000  37.339    11.931  ?       ?       168.376 30.472  0.000000       30.47191 
1 1 1 21  -9  14 o 113.153 22.372  16.533    5.8949  15.413    7.7180  18.101    9.1330  107.798 29.018  116.208 31.687  -8.409676      42.96661 
1 1 1 21  -9  15 f 152.113 18.347  29.050    6.6019  27.030    8.2954  32.540    10.903  144.471 24.668  156.586 29.933  -12.11523      38.78773 
1 1 1 21  -9  16 o 160.331 24.752  33.263    9.2730  33.263    9.2730  0.0000    0.0000  160.331 24.752  ?       ?       0.000000       24.75237 
1 1 1 21  -9  17 o 142.424 18.242  25.580    6.1285  29.386    7.3112  16.586    11.238  152.023 20.438  111.078 36.365  40.94492       41.71446 
1 1 1 21  -9  18 o 218.078 17.770  59.463    9.2747  48.790    13.469  69.086    12.790  191.313 30.160  232.513 23.089  -41.20027      37.98334 
1 1 1 21  -9  19 o 153.412 32.555  32.343    11.684  0.0000    0.0000  32.343    11.684  ?       ?       153.412 32.555  0.000000       32.55525 
1 1 1 21  -9  20 f 145.249 17.873  26.696    6.1355  25.232    7.4071  29.897    10.952  139.194 22.833  147.305 31.733  -8.110657      39.09378 
1 1 1 21  -9  21 o 155.043 19.362  30.637    7.0900  27.621    9.8768  33.844    10.184  142.277 29.714  159.101 27.508  -16.82397      40.49220 
1 1 1 21  -8  0  o 115.733 22.141  17.112    5.9612  18.294    7.3591  14.856    10.166  118.717 26.363  107.902 34.527  10.81466       43.44115 
1 1 1 21  -8  1  o 378.656 17.975  176.417   16.385  173.259   19.914  183.035   28.828  373.401 22.191  378.217 31.867  -4.816101      38.83233 
1 1 1 21  -8  2  o 337.616 16.486  139.870   13.397  136.238   16.368  147.242   23.319  331.709 20.539  340.985 28.590  -9.275635      35.20295 
1 1 1 21  -8  3  o 360.105 21.007  160.629   18.184  160.629   18.184  0.0000    0.0000  360.105 21.007  ?       ?       0.000000       21.00684 
1 1 1 21  -8  4  o 229.501 15.833  64.700    8.7189  64.299    12.272  65.109    12.390  226.733 22.725  228.143 22.800  -1.410614      32.19067 
1 1 1 21  -8  5  o 335.971 18.025  138.943   14.567  145.974   18.780  128.324   23.079  342.410 22.849  317.177 30.516  25.23267       38.12229 
1 1 1 21  -8  6  o 231.562 27.276  68.069    14.956  0.0000    0.0000  68.069    14.956  ?       ?       231.562 27.276  0.000000       27.27620 
1 1 1 21  -8  7  o 62.143  23.863  3.3441    5.0278  3.6564    7.2647  3.0569    6.9654  71.079  28.272  68.491  27.534  2.587723       39.46396 
1 1 1 21  -8  8  o 82.031  24.494  8.5143    5.2201  9.8003    7.8827  7.5099    6.9666  90.183  30.482  81.289  28.604  8.893501       41.80078 
1 1 1 21  -8  9  o 113.658 32.700  16.980    9.4538  16.980    9.4538  0.0000    0.0000  113.658 32.700  ?       ?       0.000000       32.70024 
1 1 1 21  -8  10 o 302.951 17.546  113.153   12.778  117.743   16.229  105.665   20.726  307.235 22.026  286.825 30.393  20.40979       37.53519 
1 1 1 21  -8  11 o 88.552  25.558  10.086    5.7664  6.4640    7.8092  14.428    8.5510  79.966  29.961  105.166 31.336  -25.19975      43.35448 
1 1 1 21  -8  12 o 353.693 21.309  155.948   18.112  0.0000    0.0000  155.948   18.112  ?       ?       353.693 21.309  0.000000       21.30922 
1 1 1 21  -8  13 f 265.732 15.731  86.964    10.047  80.895    13.496  94.508    15.046  253.745 22.256  274.070 22.950  -20.32507      31.96986 
1 1 1 21  -8  14 o 241.303 17.326  72.167    10.026  63.503    14.813  79.493    13.621  221.497 28.350  251.032 22.721  -29.53456      36.33133 
1 1 1 21  -8  15 o 264.977 18.562  87.419    11.799  87.419    11.799  0.0000    0.0000  264.977 18.562  ?       ?       0.000000       18.56156 
1 1 1 21  -8  16 o 158.350 18.109  31.467    6.7987  32.927    10.213  30.304    9.1109  158.240 27.744  152.552 25.647  5.687149       37.78238 
1 1 1 21  -8  17 o 220.559 16.692  60.495    8.8225  61.879    11.124  58.150    14.485  221.188 21.086  210.011 29.372  11.17697       36.15681 
1 1 1 21  -8  18 o 294.344 30.249  114.449   21.190  0.0000    0.0000  114.449   21.190  ?       ?       294.344 30.249  0.000000       30.24850 
1 1 1 21  -8  19 o 110.735 22.779  16.071    5.8865  14.559    8.5906  17.409    8.0823  103.715 31.523  113.208 29.335  -9.493050      43.06104 
1 1 1 21  -8  20 o 100.577 22.679  13.353    5.3751  11.597    6.5928  16.832    9.2828  93.108  27.458  110.291 32.596  -17.18327      42.62012 
1 1 1 21  -8  21 o 227.967 26.823  68.529    14.481  68.529    14.481  0.0000    0.0000  227.967 26.823  ?       ?       0.000000       26.82350 
1 1 1 21  -7  0  o 95.343  23.761  11.726    5.4495  17.214    7.4727  5.4924    7.9642  115.015 27.319  78.106  30.023  36.90910       40.59219 
1 1 1 21  -7  1  f 382.371 16.365  179.212   15.072  152.701   22.845  199.647   20.057  348.116 27.403  401.798 20.747  -53.68295      34.37096 
1 1 1 21  -7  2  o 280.688 22.239  98.035    14.947  98.035    14.947  0.0000    0.0000  280.688 22.239  ?       ?       0.000000       22.23888 
1 1 1 21  -7  3  o 316.332 14.725  122.362   11.215  134.502   14.771  105.843   17.231  330.451 18.591  290.705 24.788  39.74542       30.98434 
1 1 1 21  -7  4  o 439.038 19.874  237.752   21.011  224.743   29.551  251.052   29.879  421.655 29.210  446.651 27.847  -24.99612      40.35720 
1 1 1 21  -7  5  o 325.804 20.363  131.298   15.937  0.0000    0.0000  131.298   15.937  ?       ?       325.804 20.363  0.000000       20.36274 
1 1 1 21  -7  6  f 120.999 19.978  18.480    5.6326  13.353    9.0081  21.771    7.2177  102.639 32.462  130.550 23.776  -27.91106      40.23790 
1 1 1 21  -7  7  o 67.465  25.254  4.3943    5.5455  8.2612    7.9400  0.7115    7.7486  85.744  30.502  66.000  27.999  19.74352       41.40428 
1 1 1 21  -7  8  o 166.115 20.320  34.516    7.9797  34.516    7.9797  0.0000    0.0000  166.115 20.320  ?       ?       0.000000       20.31999 
1 1 1 21  -7  9  o 143.695 17.523  25.703    5.9534  19.108    7.7189  35.387    9.3535  121.154 27.072  167.080 23.866  -45.92619      36.08995 
1 1 1 21  -7  10 o 232.915 14.888  66.583    8.3277  62.304    13.932  68.962    10.388  221.315 26.608  236.054 18.372  -14.73874      32.33441 
1 1 1 21  -7  11 o 213.942 22.041  57.417    11.222  0.0000    0.0000  57.417    11.222  ?       ?       213.942 22.041  0.000000       22.04116 
1 1 1 21  -7  12 o 260.639 15.879  83.615    9.9442  83.205    13.667  84.075    14.496  257.664 22.187  258.451 23.488  -0.7870178     32.31013 
1 1 1 21  -7  13 o 210.883 16.354  54.960    8.2611  59.858    10.358  46.401    13.693  218.979 19.807  187.925 31.281  31.05435       37.02496 
1 1 1 21  -7  14 o 120.752 22.181  18.740    6.2281  28.624    8.8577  9.0750    8.7587  148.691 25.598  88.857  31.987  59.83457       40.96846 
1 1 1 21  -7  15 o 88.246  28.057  9.9273    6.7216  8.9115    7.6538  13.352    14.053  86.201  30.006  107.170 40.184  -20.96844      50.15103 
1 1 1 21  -7  16 o 211.231 15.562  55.228    7.8803  54.882    10.563  55.662    11.833  208.352 21.300  208.638 23.925  -0.2869263     32.03232 
1 1 1 21  -7  17 o 241.480 22.458  74.109    12.943  0.0000    0.0000  74.109    12.943  ?       ?       241.480 22.458  0.000000       22.45815 
1 1 1 21  -7  18 o 281.799 17.065  98.830    11.556  94.035    14.447  107.345   19.253  272.057 22.189  286.541 28.196  -14.48376      35.87952 
1 1 1 21  -7  19 o 189.791 14.943  44.717    6.7917  51.836    9.1142  35.828    10.185  202.844 18.826  164.904 26.478  37.94011       32.48862 
1 1 1 21  -7  20 o 66.386  25.060  4.4878    5.4856  7.1394    6.5086  -2.0150   10.193  77.500  27.611  68.175  30.429  9.325035       41.08892 
1 1 1 21  -7  21 o 181.357 19.075  41.754    8.2268  41.120    9.4840  43.682    16.535  178.276 22.538  172.031 40.490  6.245148       46.33997 
1 1 1 21  -6  0  o 141.509 18.546  24.984    6.1838  25.363    7.6448  24.268    10.517  141.359 23.205  135.674 32.530  5.685593       39.95869 
1 1 1 21  -6  1  o 263.363 20.715  85.994    13.065  85.994    13.065  0.0000    0.0000  263.363 20.715  ?       ?       0.000000       20.71519 
1 1 1 21  -6  2  o 142.812 17.054  25.308    5.7639  33.649    7.9494  16.062    8.3695  164.082 20.515  111.026 30.358  53.05626       36.63983 
1 1 1 21  -6  3  o 263.837 16.710  85.503    10.589  92.557    16.633  80.695    13.731  271.460 25.685  254.469 22.585  16.99104       34.20187 
1 1 1 21  -6  4  o 184.707 27.520  43.530    11.898  0.0000    0.0000  43.530    11.898  ?       ?       184.707 27.520  0.000000       27.52009 
1 1 1 21  -6  5  o 130.059 19.579  21.241    5.9571  20.065    7.5205  23.222    9.7601  124.744 25.823  133.080 30.963  -8.336243      40.31756 
1 1 1 21  -6  6  o 222.642 13.698  60.623    7.3272  67.113    9.5798  51.476    11.374  233.475 17.114  202.390 23.728  31.08490       29.25618 
1 1 1 21  -6  7  o 236.663 17.953  69.103    10.181  69.103    10.181  0.0000    0.0000  236.663 17.953  ?       ?       0.000000       17.95256 
1 1 1 21  -6  8  o 301.757 16.067  111.719   11.663  128.960   20.389  103.334   14.219  319.921 26.640  288.698 20.535  31.22284       33.63583 
1 1 1 21  -6  9  o 176.852 16.859  38.671    7.1111  35.750    8.8920  43.855    11.844  168.439 22.423  185.128 27.321  -16.68912      35.34407 
1 1 1 21  -6  10 o 140.149 31.023  25.883    10.219  0.0000    0.0000  25.883    10.219  ?       ?       140.149 31.023  0.000000       31.02342 
1 1 1 21  -6  11 o 225.758 16.379  62.824    8.8666  51.132    20.178  65.622    9.8706  191.527 44.492  230.302 17.893  -38.77422      47.95476 
1 1 1 21  -6  12 o 60.859  23.490  3.1665    4.8897  5.7390    6.6323  0.1031    7.2374  74.700  27.684  62.404  26.782  12.29525       38.51865 
1 1 1 21  -6  13 f 149.023 17.237  27.683    6.0873  34.056    8.2413  20.033    9.0301  164.240 21.284  122.708 30.590  41.53168       37.26630 
1 1 1 21  -6  14 o 234.234 17.736  68.090    9.9549  68.090    9.9549  0.0000    0.0000  234.234 17.736  ?       ?       0.000000       17.73560 
1 1 1 21  -6  15 o 126.698 21.257  20.539    6.2721  28.428    8.7923  12.364    8.9500  147.962 25.536  98.301  32.466  49.66068       41.30513 
1 1 1 21  -6  16 o 117.735 23.916  18.092    6.5656  23.029    11.283  15.565    8.0731  129.254 35.211  107.790 29.951  21.46397       46.22588 
1 1 1 21  -6  17 o 467.377 30.319  286.488   34.026  307.508   60.533  276.779   41.140  440.994 58.282  448.940 38.324  -7.945740      69.75284 
1 1 1 21  -6  18 o 59.197  22.780  3.1636    4.5889  4.7117    7.0753  2.0395    6.0290  72.088  28.136  61.405  25.266  10.68343       37.81549 
1 1 1 21  -6  19 o 167.793 16.414  35.225    6.5642  28.168    8.6049  45.049    10.152  146.351 25.267  187.031 22.965  -40.68022      34.14372 
1 1 1 21  -6  20 o 79.425  28.631  7.4559    7.0204  7.4559    7.0204  0.0000    0.0000  79.425  28.631  ?       ?       0.000000       28.63123 
1 1 1 21  -6  21 o 401.127 20.622  204.316   19.903  201.659   25.184  208.739   32.485  391.974 26.773  388.028 35.055  3.945892       44.10941 
1 1 1 21  -5  0  o 263.180 20.593  85.826    12.980  85.826    12.980  0.0000    0.0000  263.180 20.593  ?       ?       0.000000       20.59332 
1 1 1 21  -5  1  o 91.740  24.907  10.810    5.6570  13.884    7.0366  5.1944    9.5120  103.535 27.635  81.947  32.429  21.58802       42.60685 
1 1 1 21  -5  2  o 231.014 14.736  65.347    8.1758  66.436    9.7998  62.856    14.829  232.241 17.610  222.405 28.254  9.836319       33.29240 
1 1 1 21  -5  3  o 222.428 22.043  61.664    11.681  0.0000    0.0000  61.664    11.681  ?       ?       222.428 22.043  0.000000       22.04272 
1 1 1 21  -5  4  o 179.570 16.217  39.725    6.9546  41.856    9.8927  37.644    9.7789  182.584 22.948  172.667 24.115  9.916809       33.28919 
1 1 1 21  -5  5  o 428.280 17.191  224.959   17.738  232.216   27.248  219.622   23.368  430.634 26.335  420.501 23.107  10.13348       35.03522 
1 1 1 21  -5  6  o 97.518  23.371  12.248    5.4305  12.679    6.2137  10.853    11.174  99.038  25.751  99.029  36.061  0.9109497E-02  44.31151 
1 1 1 21  -5  7  o 256.183 15.706  80.509    9.6673  77.214    12.296  85.844    15.645  249.432 20.602  261.420 25.097  -11.98796      32.46958 
1 1 1 21  -5  8  o 232.267 14.056  66.030    7.8449  69.143    11.181  63.011    11.010  236.138 19.795  225.140 20.479  10.99785       28.48225 
1 1 1 21  -5  9  o 173.059 17.948  37.158    7.3899  31.391    16.149  38.685    8.3112  151.458 42.462  176.084 19.899  -24.62601      46.89357 
1 1 1 21  -5  10 o 304.546 19.112  114.702   13.981  107.033   18.892  123.988   20.789  290.589 27.247  312.603 27.836  -22.01385      38.95201 
1 1 1 21  -5  11 o 280.098 14.804  96.205    9.9753  87.945    12.211  112.778   17.296  266.375 19.115  299.612 24.115  -33.23691      30.77200 
1 1 1 21  -5  12 f 191.580 15.299  45.235    7.0172  45.221    11.474  45.243    8.8694  188.031 25.967  190.367 19.577  -2.336075      32.52028 
1 1 1 21  -5  13 o 134.761 23.202  23.290    7.2764  23.290    7.2764  0.0000    0.0000  134.761 23.202  ?       ?       0.000000       23.20210 
1 1 1 21  -5  14 o 151.285 16.145  28.449    5.8056  27.157    7.3309  30.621    9.5078  146.199 21.404  153.493 26.622  -7.294495      34.15936 
1 1 1 21  -5  15 o 216.328 14.057  57.596    7.3016  65.770    13.019  53.845    8.8191  227.204 24.102  207.953 17.735  19.25085       29.92406 
1 1 1 21  -5  16 o 343.039 30.362  154.071   24.886  0.0000    0.0000  154.071   24.886  ?       ?       343.039 30.362  0.000000       30.36230 
1 1 1 21  -5  17 o 68.801  22.563  5.8167    4.3258  13.892    6.7688  0.2420    5.6241  102.062 27.042  55.242  23.656  46.82047       35.92878 
1 1 1 21  -5  18 o 220.744 21.605  61.990    11.367  58.518    13.882  69.054    19.800  210.896 27.952  221.900 38.346  -11.00343      47.45234 
1 1 1 21  -5  19 o 290.544 22.138  107.626   15.411  107.626   15.411  0.0000    0.0000  290.544 22.138  ?       ?       0.000000       22.13774 
1 1 1 21  -5  20 o 130.718 17.836  21.719    5.4822  31.241    9.3463  16.724    6.7689  153.328 26.188  111.608 25.659  41.72012       36.66326 
1 1 1 21  -5  21 o 145.959 17.536  26.988    6.0559  40.229    7.7950  6.8297    9.6182  178.191 18.383  82.903  32.671  95.28800       37.48754 
1 1 1 21  -4  0  o 255.727 12.371  79.699    7.6153  65.974    10.569  94.520    10.983  231.028 19.120  277.568 16.463  -46.53931      25.23080 
1 1 1 21  -4  1  o 261.195 13.235  83.241    8.3186  83.270    12.839  83.219    10.921  259.270 20.683  260.133 17.491  -0.8628845     27.08746 
1 1 1 21  -4  2  o 399.652 26.162  199.763   25.104  0.0000    0.0000  199.763   25.104  ?       ?       399.652 26.162  0.000000       26.16201 
1 1 1 21  -4  3  o 270.946 13.885  89.650    9.0525  88.669    11.640  91.152    14.400  268.388 18.070  270.813 22.221  -2.425385      28.64037 
1 1 1 21  -4  4  o 148.013 15.766  27.049    5.5471  27.661    7.5973  26.352    8.1183  148.214 21.890  143.952 24.219  4.261795       32.64518 
1 1 1 21  -4  5  o 117.175 18.987  17.270    5.1877  10.030    8.3143  21.885    6.6384  91.851  31.302  131.553 21.654  -39.70164      38.06230 
1 1 1 21  -4  6  o 78.263  28.752  6.3461    7.1270  6.3461    7.1270  0.0000    0.0000  78.263  28.752  ?       ?       0.000000       28.75210 
1 1 1 21  -4  7  o 396.772 17.703  193.432   16.915  189.383   20.414  202.301   30.211  390.861 21.719  398.253 31.682  -7.391327      38.41201 
1 1 1 21  -4  8  o 398.548 17.357  195.125   16.661  184.826   29.422  199.986   20.214  379.812 32.396  401.934 20.903  -22.12225      38.55412 
1 1 1 21  -4  9  o 91.317  28.506  10.513    6.9684  0.0000    0.0000  10.513    6.9684  ?       ?       91.317  28.506  0.000000       28.50571 
1 1 1 21  -4  10 o 314.620 16.753  121.731   12.679  122.200   14.085  119.728   29.112  314.545 18.632  298.584 41.507  15.96158       45.49667 
1 1 1 21  -4  11 o 553.328 22.832  381.809   30.435  392.030   43.080  371.623   43.003  551.785 32.482  536.256 33.382  15.52887       46.57723 
1 1 1 21  -4  12 o 521.078 41.464  365.391   51.732  365.391   51.732  0.0000    0.0000  521.078 41.464  ?       ?       0.000000       41.46407 
1 1 1 21  -4  13 o 208.004 15.069  53.302    7.5160  55.031    9.6146  50.586    12.052  210.082 19.168  198.846 25.706  11.23651       32.06560 
1 1 1 21  -4  14 o 545.031 22.882  372.994   30.042  345.089   53.133  386.107   36.422  498.181 44.650  549.841 27.525  -51.65952      52.45282 
1 1 1 21  -4  15 o 367.204 24.217  171.010   21.349  0.0000    0.0000  171.010   21.349  ?       ?       367.204 24.217  0.000000       24.21697 
1 1 1 21  -4  16 o 218.627 13.655  58.847    7.1715  61.754    8.7102  52.729    12.636  223.077 16.285  201.486 26.628  21.59143       31.21339 
1 1 1 21  -4  17 o 68.280  22.752  5.6708    4.3931  11.355    7.6399  2.8632    5.3695  93.306  29.939  61.214  24.320  32.09266       38.57187 
1 1 1 21  -4  18 o 265.573 21.564  89.572    13.707  89.572    13.707  0.0000    0.0000  265.573 21.564  ?       ?       0.000000       21.56364 
1 1 1 21  -4  19 o 66.540  21.490  5.5169    3.9318  3.3964    6.5844  6.6921    4.9016  66.733  26.790  73.118  24.020  -6.385231      35.98167 
1 1 1 21  -4  20 o 125.449 21.069  20.430    6.1551  13.242    8.4510  28.550    8.9827  98.798  31.466  146.219 26.418  -47.42136      41.08537 
1 1 1 21  -4  21 o 175.777 27.113  41.268    11.136  0.0000    0.0000  41.268    11.136  ?       ?       175.777 27.113  0.000000       27.11258 
1 1 1 21  -3  0  o 232.086 12.572  65.688    7.0180  66.853    10.613  64.783    9.3554  232.626 19.064  229.512 17.005  3.114471       25.54635 
1 1 1 21  -3  1  o 177.041 17.890  38.768    7.5416  0.0000    0.0000  38.768    7.5416  ?       ?       177.041 17.890  0.000000       17.88971 
1 1 1 21  -3  2  o 319.201 17.041  124.986   13.085  128.447   30.020  124.174   14.539  312.384 40.778  317.529 19.053  -5.145172      45.00935 
1 1 1 21  -3  3  o 161.508 15.944  32.159    6.1360  38.166    9.2242  27.391    8.2179  174.453 22.419  146.928 23.995  27.52515       32.83846 
1 1 1 21  -3  4  o 109.234 20.941  15.168    5.3216  13.885    8.2202  16.094    6.9822  103.926 30.664  111.506 26.356  -7.579811      40.43375 
1 1 1 21  -3  5  o 83.853  29.287  8.0345    7.2944  8.0345    7.2944  0.0000    0.0000  83.853  29.287  ?       ?       0.000000       29.28654 
1 1 1 21  -3  6  o 479.515 21.925  284.736   25.314  285.981   32.459  282.805   40.443  476.573 28.340  468.005 36.072  8.568054       45.87292 
1 1 1 21  -3  7  f 147.299 15.802  26.817    5.5316  21.378    7.2392  34.449    8.5749  129.257 24.084  165.556 21.998  -36.29959      32.61834 
1 1 1 21  -3  8  o 354.869 22.681  156.736   19.330  0.0000    0.0000  156.736   19.330  ?       ?       354.869 22.681  0.000000       22.68089 
1 1 1 21  -3  9  o 69.955  22.596  5.9333    4.3471  6.9155    5.8022  4.6765    6.5636  76.788  26.150  71.544  27.317  5.244354       37.81532 
1 1 1 21  -3  10 o 191.485 13.076  44.900    6.0088  50.545    8.3876  38.949    8.6124  202.169 17.352  176.363 20.616  25.80533       26.94641 
1 1 1 21  -3  11 o 357.284 30.287  163.709   25.879  163.709   25.879  0.0000    0.0000  357.284 30.287  ?       ?       0.000000       30.28746 
1 1 1 21  -3  12 o 431.850 24.062  234.264   24.988  226.268   35.264  242.329   35.412  415.029 35.536  430.722 34.338  -15.69266      49.41587 
1 1 1 21  -3  13 o 226.595 13.826  63.032    7.5278  72.063    10.664  54.063    10.627  240.814 18.485  207.285 21.551  33.52939       28.39200 
1 1 1 21  -3  14 o 246.029 19.257  75.528    11.347  0.0000    0.0000  75.528    11.347  ?       ?       246.029 19.257  0.000000       19.25712 
1 1 1 21  -3  15 o 365.161 18.385  165.797   16.156  166.175   20.510  165.180   26.224  362.205 23.583  355.271 30.881  6.934631       38.85626 
1 1 1 21  -3  16 o 181.821 15.459  41.030    6.7215  58.139    11.593  32.367    8.2495  213.501 22.847  159.015 22.084  54.48599       31.77563 
1 1 1 21  -3  17 o 94.049  29.829  11.617    7.6011  11.617    7.6011  0.0000    0.0000  94.049  29.829  ?       ?       0.000000       29.82852 
1 1 1 21  -3  18 o 274.868 18.613  94.806    12.279  104.278   17.516  85.655    17.217  283.448 25.881  254.866 28.467  28.58212       38.47333 
1 1 1 21  -3  19 o 220.066 17.700  60.840    9.3246  59.391    13.038  62.357    13.341  212.809 25.910  218.165 25.831  -5.355820      36.58612 
1 1 1 21  -3  20 o 268.916 28.065  96.172    17.953  0.0000    0.0000  96.172    17.953  ?       ?       268.916 28.065  0.000000       28.06498 
1 1 1 21  -3  21 o 114.816 26.725  17.893    7.2689  21.279    10.783  15.072    9.8406  121.875 34.880  104.339 34.020  17.53664       48.72382 
1 1 1 21  -2  0  o 57.613  24.404  0.4408    5.8720  3.2591    10.824  -0.7345   6.9900  81.830  33.781  59.989  26.034  21.84178       42.64876 
1 1 1 21  -2  1  o 111.812 25.017  16.105    6.5841  0.0000    0.0000  16.105    6.5841  ?       ?       111.812 25.017  0.000000       25.01722 
1 1 1 21  -2  2  o 136.578 17.963  23.225    5.7796  31.407    9.7509  18.793    7.1760  156.768 26.721  120.864 25.401  35.90340       36.86761 
1 1 1 21  -2  3  o 219.803 14.197  59.106    7.4933  60.356    9.3266  56.829    12.586  221.347 17.598  212.569 25.001  8.778076       30.57370 
1 1 1 21  -2  4  o 72.818  27.463  5.0157    6.5851  5.0157    6.5851  0.0000    0.0000  72.818  27.463  ?       ?       0.000000       27.46334 
1 1 1 21  -2  5  o 379.394 15.815  176.163   14.454  184.316   22.388  170.337   18.927  384.593 24.235  371.031 21.218  13.56207       32.21056 
1 1 1 21  -2  6  o 375.100 17.391  172.772   15.706  168.599   21.986  177.123   22.445  367.265 24.944  376.530 24.830  -9.264771      35.19548 
1 1 1 21  -2  7  o 165.944 18.847  34.261    7.4171  0.0000    0.0000  34.261    7.4171  ?       ?       165.944 18.847  0.000000       18.84705 
1 1 1 21  -2  8  o 88.846  19.568  10.090    4.0836  4.0906    5.6636  16.586    5.8935  66.847  25.410  113.886 22.233  -47.03877      33.76373 
1 1 1 21  -2  9  o 213.387 13.323  55.722    6.8294  55.539    9.3474  55.931    10.002  211.723 18.472  212.083 19.762  -0.3602600     27.05089 
1 1 1 21  -2  10 o 166.245 19.054  34.490    7.5094  34.490    7.5094  0.0000    0.0000  166.245 19.054  ?       ?       0.000000       19.05401 
1 1 1 21  -2  11 o 121.631 15.895  18.432    4.5560  15.826    7.3154  20.084    5.8233  109.826 27.621  126.047 19.787  -16.22071      33.97719 
1 1 1 21  -2  12 f 396.740 17.397  194.211   16.623  189.953   23.235  198.675   23.790  387.969 24.939  396.792 24.961  -8.822571      35.28447 
1 1 1 21  -2  13 o 178.092 18.196  39.572    7.7135  0.0000    0.0000  39.572    7.7135  ?       ?       178.092 18.196  0.000000       18.19560 
1 1 1 21  -2  14 o 308.390 16.086  117.414   11.935  125.874   15.106  103.360   19.470  317.541 19.803  282.339 28.975  35.20172       35.09549 
1 1 1 21  -2  15 o 242.001 14.932  72.286    8.6817  75.597    14.410  70.399    10.877  242.874 24.930  237.136 19.163  5.737946       31.44365 
1 1 1 21  -2  16 o 123.871 22.333  19.885    6.4331  19.885    6.4331  0.0000    0.0000  123.871 22.333  ?       ?       0.000000       22.33305 
1 1 1 21  -2  17 o 335.605 20.207  141.874   16.296  142.576   23.657  141.240   22.481  328.229 30.191  328.077 28.671  0.1526184      41.63621 
1 1 1 21  -2  18 o 243.266 26.155  77.249    15.120  78.480    22.639  76.258    20.315  232.570 41.859  233.124 37.357  -0.5536957     56.10397 
1 1 1 21  -2  19 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -2  20 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -1  0  o 508.108 39.880  336.060   48.529  0.0000    0.0000  336.060   48.529  ?       ?       508.108 39.880  0.000000       39.87999 
1 1 1 21  -1  1  o 292.010 13.929  104.079   9.7916  109.993   12.958  96.208    14.949  299.114 18.028  278.266 22.443  20.84818       28.78683 
1 1 1 21  -1  2  o 207.879 13.989  52.868    6.9798  52.265    9.8736  53.470    9.8681  205.217 20.190  207.664 19.927  -2.446915      28.36779 
1 1 1 21  -1  3  o 336.580 19.070  139.510   15.433  139.510   15.433  0.0000    0.0000  336.580 19.070  ?       ?       0.000000       19.07031 
1 1 1 21  -1  4  o 61.394  22.135  3.9460    4.1961  1.1283    6.3360  6.1473    5.6002  61.307  25.621  73.746  25.667  -12.43893      36.26646 
1 1 1 21  -1  5  o 369.464 18.219  167.867   16.200  155.116   25.715  176.259   20.861  349.192 30.819  376.549 23.058  -27.35672      38.48994 
1 1 1 21  -1  6  o 207.386 23.952  54.076    11.772  0.0000    0.0000  54.076    11.772  ?       ?       207.386 23.952  0.000000       23.95216 
1 1 1 21  -1  7  o 113.676 15.704  16.088    4.1948  17.078    6.1197  15.211    5.7613  115.497 22.757  108.881 22.656  6.615486       32.11168 
1 1 1 21  -1  8  o 343.902 17.589  145.551   14.555  148.048   23.284  143.949   18.648  341.641 28.489  339.773 22.867  1.867706       36.53064 
1 1 1 21  -1  9  o 449.443 18.881  249.255   20.441  235.684   25.041  276.360   35.389  434.131 23.985  464.272 31.765  -30.14105      39.80271 
1 1 1 21  -1  10 o 337.526 19.536  141.143   15.851  134.732   22.544  147.411   22.291  324.761 29.060  340.866 27.316  -16.10541      39.88308 
1 1 1 21  -1  11 o 120.374 15.105  18.013    4.2933  17.349    5.3422  19.225    7.2144  116.970 19.611  121.623 25.391  -4.653641      32.08290 
1 1 1 21  -1  12 o 33.723  16.550  -9.1287   4.6221  0.0000    0.0000  -9.1287   4.6221  ?       ?       33.723  16.550  0.000000       16.55025 
1 1 1 21  -1  13 o 140.802 13.216  24.446    4.4399  29.882    5.9919  17.828    6.6118  155.023 16.251  117.048 24.198  37.97478       29.14834 
1 1 1 21  -1  14 o 142.031 14.086  24.972    4.7666  28.903    8.6170  23.239    5.7218  149.383 24.760  135.934 17.867  13.44986       30.53331 
1 1 1 21  -1  15 o 133.676 15.669  22.316    4.9608  24.639    6.5876  19.275    7.5397  139.100 20.207  120.553 26.618  18.54621       33.41952 
1 1 1 21  -1  16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -1  17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  -1  18 o 104.303 32.806  14.867    9.2118  0.0000    0.0000  14.867    9.2118  ?       ?       104.303 32.806  0.000000       32.80591 
1 1 1 21  -1  19 o 177.049 14.268  38.991    6.0473  42.617    7.6078  32.769    9.9662  183.890 17.341  156.162 27.435  27.72783       32.45640 
1 1 1 21  -1  20 o 158.441 14.956  31.396    5.6530  33.583    8.7908  29.854    7.3817  160.084 23.440  152.134 20.629  7.950119       31.22489 
1 1 1 21  0   0  o 42.508  19.327  -2.5577   4.3356  -5.0959   5.7179  0.8756    6.6502  45.676  21.275  62.063  26.113  -16.38737      33.68253 
1 1 1 21  0   1  o 149.318 14.674  27.437    5.2214  25.574    7.4918  29.196    7.2812  142.259 22.566  152.820 20.232  -10.56061      30.30751 
1 1 1 21  0   2  o 486.728 30.915  299.861   36.139  299.861   36.139  0.0000    0.0000  486.728 30.915  ?       ?       0.000000       30.91455 
1 1 1 21  0   3  o 61.060  21.600  4.0432    3.9768  4.1149    5.4357  3.9606    5.8335  66.268  24.961  67.150  25.725  -0.8823776     35.84392 
1 1 1 21  0   4  o 447.982 18.847  246.893   20.338  240.019   35.924  250.135   24.674  432.147 34.725  448.957 22.839  -16.81058      41.56281 
1 1 1 21  0   5  o 88.132  25.363  9.9165    5.6865  0.0000    0.0000  9.9165    5.6865  ?       ?       88.132  25.363  0.000000       25.36286 
1 1 1 21  0   6  o 395.163 17.269  191.790   16.436  193.353   23.295  190.241   23.192  393.303 24.658  390.061 24.755  3.241852       34.94025 
1 1 1 21  0   7  o 286.759 16.193  100.983   11.165  103.545   17.819  99.328    14.326  286.596 26.037  282.705 21.143  3.890961       33.54002 
1 1 1 21  0   8  o 539.409 24.815  364.152   32.229  364.852   41.156  363.042   51.824  533.632 32.094  522.436 41.427  11.19604       52.40428 
1 1 1 21  0   9  o 203.475 17.355  51.219    8.4439  51.219    8.4439  0.0000    0.0000  203.475 17.355  ?       ?       0.000000       17.35464 
1 1 1 21  0   10 o 219.350 14.156  59.048    7.4566  55.244    9.3462  65.710    12.368  210.893 18.545  228.613 22.709  -17.72043      29.31939 
1 1 1 21  0   11 o 311.129 14.630  118.782   10.958  106.710   19.628  124.249   13.208  288.335 28.571  317.202 17.313  -28.86624      33.40767 
1 1 1 21  0   12 o 84.963  26.013  9.2199    5.8360  0.0000    0.0000  9.2199    5.8360  ?       ?       84.963  26.013  0.000000       26.01320 
1 1 1 21  0   13 o 72.184  19.836  6.6888    3.5629  3.4653    6.0154  8.4307    4.4220  65.650  25.848  80.723  22.064  -15.07343      33.98439 
1 1 1 21  0   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  0   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  0   16 o 258.659 18.080  83.750    11.219  97.087    16.092  71.135    15.650  274.603 24.531  232.242 28.510  42.36101       37.61073 
1 1 1 21  0   17 o 149.419 17.480  28.158    6.1867  21.069    8.7307  35.309    8.7680  124.273 29.537  165.368 22.549  -41.09579      37.16010 
1 1 1 21  0   18 f 73.297  25.177  6.5742    5.3813  0.0000    0.0000  6.5742    5.3813  ?       ?       73.297  25.177  0.000000       25.17722 
1 1 1 21  0   19 o 143.564 16.142  25.964    5.4979  26.388    7.2182  25.378    8.4848  142.467 21.668  137.327 26.553  5.139374       34.27178 
1 1 1 21  1   0  o 499.806 17.847  306.470   21.500  310.482   30.206  302.351   30.609  499.152 25.147  492.119 25.854  7.032959       36.06660 
1 1 1 21  1   1  o 97.565  26.437  12.270    6.3808  12.270    6.3808  0.0000    0.0000  97.565  26.437  ?       ?       0.000000       26.43695 
1 1 1 21  1   2  o 200.842 13.782  49.363    6.6423  51.212    7.8743  44.801    12.368  204.087 16.112  187.234 28.238  16.85283       32.51130 
1 1 1 21  1   3  o 170.622 12.885  35.625    5.2684  40.579    9.3792  33.342    6.3679  179.961 22.048  164.357 16.261  15.60417       27.39577 
1 1 1 21  1   4  o 269.606 19.160  89.799    12.390  0.0000    0.0000  89.799    12.390  ?       ?       269.606 19.160  0.000000       19.16042 
1 1 1 21  1   5  o 368.662 20.250  168.053   17.954  171.877   35.970  166.785   20.720  359.126 42.298  365.723 23.593  -6.597076      48.43251 
1 1 1 21  1   6  o 341.520 17.010  143.336   13.981  145.463   17.750  139.861   22.691  342.211 21.595  332.052 28.583  10.15814       35.82378 
1 1 1 21  1   7  o 235.981 12.886  68.044    7.3137  64.141    12.795  69.939    8.9134  225.805 23.830  238.600 15.558  -12.79506      28.45894 
1 1 1 21  1   8  o 294.488 20.562  107.768   14.527  107.768   14.527  0.0000    0.0000  294.488 20.562  ?       ?       0.000000       20.56242 
1 1 1 21  1   9  o 361.939 15.896  160.903   13.856  147.810   24.645  166.954   16.755  339.209 30.416  367.372 18.955  -28.16315      35.83901 
1 1 1 21  1   10 o 134.701 14.671  22.463    4.6940  22.921    6.2065  21.851    7.1748  134.794 19.650  130.344 23.672  4.449417       30.76473 
1 1 1 21  1   11 o 89.978  25.463  10.509    5.7790  0.0000    0.0000  10.509    5.7790  ?       ?       89.978  25.463  0.000000       25.46335 
1 1 1 21  1   12 o 199.672 23.550  50.741    11.134  40.492    16.752  58.852    14.903  169.536 41.312  212.076 29.938  -42.53944      51.01962 
1 1 1 21  1   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  1   14 o 303.943 21.426  116.595   15.622  116.595   15.622  0.0000    0.0000  303.943 21.426  ?       ?       0.000000       21.42611 
1 1 1 21  1   15 o 192.713 12.201  45.653    5.6475  37.289    10.736  48.853    6.6406  168.029 27.409  198.848 13.921  -30.81897      30.74117 
1 1 1 21  1   16 o 54.675  21.229  2.5619    4.0114  3.1511    6.4893  2.1976    5.1033  65.852  26.540  58.014  23.480  7.838161       35.43582 
1 1 1 21  1   17 o 119.568 27.244  19.308    7.6885  0.0000    0.0000  19.308    7.6885  ?       ?       119.568 27.244  0.000000       27.24414 
1 1 1 21  1   18 o 171.209 14.256  36.487    5.8393  27.387    9.3353  42.337    7.4842  141.966 28.232  183.335 17.107  -41.36877      33.00995 
1 1 1 21  1   19 o 44.488  19.559  -0.7272   4.0577  2.8364    5.8623  -4.0048   5.6221  62.325  25.187  46.108  21.345  16.21699       33.01518 
1 1 1 21  2   0  o 59.652  22.857  3.0701    4.6063  3.9539    6.1522  1.9427    6.9488  68.213  26.343  65.763  27.099  2.450127       37.79325 
1 1 1 21  2   1  o 221.764 19.150  60.861    10.152  60.861    10.152  0.0000    0.0000  221.764 19.150  ?       ?       0.000000       19.14969 
1 1 1 21  2   2  o 105.942 16.042  14.019    3.9747  10.298    6.2086  16.603    5.1739  89.988  26.674  114.721 19.370  -24.73333      32.96493 
1 1 1 21  2   3  o 220.245 16.113  59.637    8.5086  46.638    17.143  63.887    9.8012  186.359 39.339  227.499 17.991  -41.14015      43.25787 
1 1 1 21  2   4  o 350.195 22.612  152.606   19.015  0.0000    0.0000  152.606   19.015  ?       ?       350.195 22.612  0.000000       22.61206 
1 1 1 21  2   5  o 360.013 17.877  159.544   15.489  154.009   19.586  168.784   25.307  351.372 23.219  364.697 28.981  -13.32422      37.13471 
1 1 1 21  2   6  o 58.960  19.132  4.1600    3.1142  3.4768    4.5330  4.7707    4.2857  60.697  22.809  64.886  22.461  -4.189411      32.01136 
1 1 1 21  2   7  o 49.209  19.684  1.5349    3.5413  1.5349    3.5413  0.0000    0.0000  49.209  19.684  ?       ?       0.000000       19.68374 
1 1 1 21  2   8  o 138.013 12.826  23.419    4.2246  20.989    5.9483  25.892    6.0010  128.956 19.733  144.079 17.618  -15.12384      26.45346 
1 1 1 21  2   9  o 261.673 14.342  84.004    9.0258  88.628    11.352  76.057    14.882  267.706 17.663  244.691 25.570  23.01527       31.07713 
1 1 1 21  2   10 f 179.440 15.507  39.795    6.6518  0.0000    0.0000  39.795    6.6518  ?       ?       179.440 15.507  0.000000       15.50661 
1 1 1 21  2   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  2   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  2   13 o 222.148 23.355  62.981    12.338  62.981    12.338  0.0000    0.0000  222.148 23.355  ?       ?       0.000000       23.35467 
1 1 1 21  2   14 o 47.128  18.053  1.9478    2.8728  3.8705    3.7910  -0.6455   4.4027  59.118  21.072  46.916  20.506  12.20185       29.40275 
1 1 1 21  2   15 o 200.894 16.517  50.377    7.9400  54.036    10.742  45.970    11.789  205.582 21.983  186.906 26.900  18.67545       34.73992 
1 1 1 21  2   16 o 255.418 26.712  85.528    16.229  0.0000    0.0000  85.528    16.229  ?       ?       255.418 26.712  0.000000       26.71227 
1 1 1 21  2   17 o 183.857 18.527  42.834    8.1118  35.270    12.505  48.329    10.659  158.361 33.741  192.824 23.373  -34.46294      41.04531 
1 1 1 21  2   18 o 210.093 13.776  54.766    6.9489  53.193    8.4266  58.109    12.284  205.530 17.138  210.427 24.647  -4.897202      30.02013 
1 1 1 21  3   0  o 213.652 22.889  57.157    11.622  57.157    11.622  0.0000    0.0000  213.652 22.889  ?       ?       0.000000       22.88856 
1 1 1 21  3   1  o 318.802 13.543  124.058   10.400  128.092   15.644  120.864   13.922  321.785 20.240  313.169 18.496  8.615814       27.41799 
1 1 1 21  3   2  o 93.334  18.404  11.058    3.9995  5.9802    7.6643  12.959    4.6885  78.562  29.629  100.889 19.956  -22.32657      35.72265 
1 1 1 21  3   3  o 93.788  19.739  11.229    4.3277  0.0000    0.0000  11.229    4.3277  ?       ?       93.788  19.739  0.000000       19.73886 
1 1 1 21  3   4  f 328.518 16.314  132.498   12.899  132.932   16.253  131.761   21.200  327.410 20.667  322.718 27.471  4.691742       34.37710 
1 1 1 21  3   5  o 289.445 14.095  102.507   9.8200  96.350    13.615  109.183   14.177  278.554 20.387  296.801 19.900  -18.24695      28.48941 
1 1 1 21  3   6  o 264.769 17.924  86.595    11.390  86.595    11.390  0.0000    0.0000  264.769 17.924  ?       ?       0.000000       17.92369 
1 1 1 21  3   7  o 159.359 11.925  31.092    4.5547  27.860    6.0693  35.259    6.8913  149.656 17.105  168.557 17.174  -18.90083      24.23925 
1 1 1 21  3   8  o 160.944 11.615  31.701    4.4826  31.986    5.8840  31.308    6.9199  160.861 15.336  158.309 18.451  2.552322       23.99265 
1 1 1 21  3   9  o 261.255 25.011  86.620    15.583  0.0000    0.0000  86.620    15.583  ?       ?       261.255 25.011  0.000000       25.01063 
1 1 1 21  3   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  3   11 o 256.954 15.408  81.470    9.5145  76.119    12.860  87.941    14.142  245.629 21.916  263.884 22.410  -18.25490      31.34559 
1 1 1 21  3   12 o 298.721 26.760  115.060   19.095  115.060   19.095  0.0000    0.0000  298.721 26.760  ?       ?       0.000000       26.76003 
1 1 1 21  3   13 o 164.343 13.110  33.324    5.1586  37.143    8.5160  31.110    6.4835  170.779 21.103  157.479 17.340  13.29996       27.31342 
1 1 1 21  3   14 o 185.071 16.362  42.760    7.2352  43.563    9.6387  41.724    10.951  184.378 22.093  178.359 26.213  6.018143       34.28120 
1 1 1 21  3   15 o 159.792 26.219  33.742    9.7640  0.0000    0.0000  33.742    9.7640  ?       ?       159.792 26.219  0.000000       26.21867 
1 1 1 21  3   16 o 100.992 18.783  13.173    4.4112  13.244    5.7279  13.069    6.9154  99.625  24.083  98.211  27.875  1.414063       36.83791 
1 1 1 21  3   17 o 132.501 15.123  22.052    4.7511  12.760    6.6245  31.894    6.8177  96.846  27.212  158.420 18.153  -61.57417      32.71164 
1 1 1 21  3   18 o 145.132 21.828  27.466    7.4116  27.466    7.4116  0.0000    0.0000  145.132 21.828  ?       ?       0.000000       21.82796 
1 1 1 21  4   0  o 227.113 11.102  62.820    6.0686  60.307    8.9121  64.992    8.2867  221.245 16.811  230.189 14.993  -8.944427      22.52528 
1 1 1 21  4   1  o 159.884 12.330  31.291    4.7225  25.176    7.2795  35.735    6.2056  141.009 22.110  170.333 15.252  -29.32358      26.85984 
1 1 1 21  4   2  o 39.843  17.709  -1.1946   3.4149  0.0000    0.0000  -1.1946   3.4149  ?       ?       39.843  17.709  0.000000       17.70854 
1 1 1 21  4   3  o 311.147 18.578  119.532   13.892  128.630   19.120  109.358   20.219  320.006 24.945  292.922 28.970  27.08331       38.22966 
1 1 1 21  4   4  o 169.901 11.598  35.276    4.7286  38.624    6.6189  31.785    6.7579  176.966 15.653  159.876 17.811  17.08974       23.71174 
1 1 1 21  4   5  o 176.757 12.900  38.285    5.4671  38.285    5.4671  0.0000    0.0000  176.757 12.900  ?       ?       0.000000       12.90031 
1 1 1 21  4   6  o 474.771 21.871  280.744   25.001  289.867   39.503  274.648   32.291  471.395 34.959  464.252 28.954  7.143463       45.39283 
1 1 1 21  4   7  o 420.385 17.269  217.834   17.489  220.438   24.501  215.129   24.973  418.663 24.345  413.009 25.165  5.653503       35.01365 
1 1 1 21  4   8  o 326.867 21.129  133.457   16.584  0.0000    0.0000  133.457   16.584  ?       ?       326.867 21.129  0.000000       21.12887 
1 1 1 21  4   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  4   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  4   11 o 448.453 63.071  325.276   66.401  325.276   66.401  0.0000    0.0000  448.453 63.071  ?       ?       0.000000       63.07098 
1 1 1 21  4   12 o 380.632 16.429  179.548   15.061  176.376   21.056  182.871   21.552  372.212 23.553  378.922 23.678  -6.710114      33.39711 
1 1 1 21  4   13 o 230.057 14.917  65.561    8.2407  63.062    12.442  67.515    10.999  221.430 23.639  231.219 19.897  -9.789383      30.89851 
1 1 1 21  4   14 o 209.502 16.663  54.850    8.3586  0.0000    0.0000  54.850    8.3586  ?       ?       209.502 16.663  0.000000       16.66312 
1 1 1 21  4   15 o 48.867  18.908  2.0469    3.1739  2.4385    3.9783  1.3613    5.2643  53.973  21.088  56.171  23.405  -2.198418      31.50451 
1 1 1 21  4   16 o 38.971  17.139  -0.6500   3.1181  -2.7959   3.7889  3.8531    5.4887  38.045  17.581  64.100  24.848  -26.05475      30.43825 
1 1 1 21  4   17 o 83.109  23.722  9.2005    4.9941  9.2005    4.9941  0.0000    0.0000  83.109  23.722  ?       ?       0.000000       23.72162 
1 1 1 21  5   0  o 250.934 13.989  77.075    8.4411  69.948    12.428  83.179    11.501  236.586 22.011  259.404 18.486  -22.81828      28.74374 
1 1 1 21  5   1  o 301.039 20.412  112.463   14.747  0.0000    0.0000  112.463   14.747  ?       ?       301.039 20.412  0.000000       20.41198 
1 1 1 21  5   2  o 153.847 13.941  29.121    5.1219  30.405    6.6701  27.277    7.9956  156.271 18.009  146.365 23.416  9.906128       29.54053 
1 1 1 21  5   3  o 239.947 12.224  70.292    7.0579  71.791    9.5180  68.461    10.520  241.413 16.429  235.027 18.694  6.385391       24.88701 
1 1 1 21  5   4  o 440.378 21.934  241.531   23.246  241.531   23.246  0.0000    0.0000  440.378 21.934  ?       ?       0.000000       21.93401 
1 1 1 21  5   5  o 155.090 12.360  29.496    4.5897  33.479    6.9832  26.468    6.0899  163.954 17.934  145.635 17.682  18.31813       25.18545 
1 1 1 21  5   6  o 159.388 11.194  31.070    4.2801  30.541    7.0699  31.376    5.3776  156.089 19.163  159.572 14.104  -3.483398      23.79361 
1 1 1 21  5   7  f 284.042 22.737  101.487   15.462  0.0000    0.0000  101.487   15.462  ?       ?       284.042 22.737  0.000000       22.73712 
1 1 1 21  5   8  o 59.367  22.858  3.0823    4.6220  10.238    6.4778  -4.3391   6.5968  89.234  27.422  51.009  23.436  38.22551       36.07242 
1 1 1 21  5   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  5   10 o 297.261 13.780  108.613   9.8626  108.679   13.565  108.539   14.365  294.912 19.156  294.079 20.359  0.8326721      27.95409 
1 1 1 21  5   11 o 267.287 23.069  91.019    14.741  91.019    14.741  0.0000    0.0000  267.287 23.069  ?       ?       0.000000       23.06880 
1 1 1 21  5   12 o 152.053 12.668  28.540    4.6079  31.157    6.8922  26.426    6.1964  157.020 18.538  144.590 18.150  12.43015       25.94382 
1 1 1 21  5   13 o 244.217 19.770  75.392    11.557  0.0000    0.0000  75.392    11.557  ?       ?       244.217 19.770  0.000000       19.77035 
1 1 1 21  5   14 o 371.321 20.479  174.725   18.288  169.076   25.084  181.133   26.719  356.474 29.408  367.930 30.350  -11.45602      42.26027 
1 1 1 21  5   15 o 173.272 14.711  37.445    6.0957  34.181    7.7938  42.587    9.7824  163.194 20.214  180.958 22.904  -17.76396      30.54806 
1 1 1 21  5   16 o 152.909 18.295  29.799    6.6200  29.799    6.6200  0.0000    0.0000  152.909 18.295  ?       ?       0.000000       18.29524 
1 1 1 21  6   0  o 144.729 24.263  26.797    8.1780  0.0000    0.0000  26.797    8.1780  ?       ?       144.729 24.263  0.000000       24.26327 
1 1 1 21  6   1  o 63.973  18.380  5.1594    2.9887  3.5492    3.8365  7.6446    4.7664  58.365  21.148  77.832  23.443  -19.46674      31.57280 
1 1 1 21  6   2  o 355.035 15.580  154.708   13.321  169.009   18.218  138.278   19.528  368.903 20.537  331.554 24.571  37.34839       32.02345 
1 1 1 21  6   3  o 458.042 18.609  259.197   20.535  256.498   24.637  265.340   37.168  453.202 22.588  451.269 34.374  1.933075       41.13167 
1 1 1 21  6   4  o 113.575 12.304  15.903    3.3199  15.903    3.3199  0.0000    0.0000  113.575 12.304  ?       ?       0.000000       12.30384 
1 1 1 21  6   5  o 281.476 14.087  97.165    9.5421  104.905   16.388  93.196    11.737  288.437 23.745  274.362 17.815  14.07474       29.68508 
1 1 1 21  6   6  o 51.467  19.179  2.5541    3.1915  2.8928    5.8665  2.4118    3.8036  63.597  25.370  53.596  20.709  10.00143       32.74899 
1 1 1 21  6   7  f 184.842 13.729  42.051    6.0830  34.058    10.055  46.665    7.6397  161.891 26.653  193.982 16.468  -32.09145      31.33049 
1 1 1 21  6   8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  6   9  o 331.139 16.644  135.836   13.264  143.753   16.399  120.861   22.553  338.688 20.147  302.703 31.313  35.98425       37.23443 
1 1 1 21  6   10 o 160.645 12.405  31.774    4.7737  31.774    4.7737  0.0000    0.0000  160.645 12.405  ?       ?       0.000000       12.40453 
1 1 1 21  6   11 o 312.347 18.648  122.243   13.998  123.395   18.976  120.867   20.732  308.851 25.682  303.212 28.662  5.639526       38.48448 
1 1 1 21  6   12 o 167.686 18.471  35.543    7.3539  32.753    11.919  37.258    9.3444  153.725 33.097  169.491 23.465  -15.76596      40.57092 
1 1 1 21  6   13 o 197.429 16.690  48.832    7.8808  44.237    11.413  53.020    10.895  182.848 26.636  202.789 22.640  -19.94159      34.95786 
1 1 1 21  6   14 o 131.358 11.680  21.331    3.6654  22.328    4.1034  17.398    8.1537  134.093 12.832  112.153 29.663  21.93956       32.31912 
1 1 1 21  6   15 o 191.892 14.170  45.829    6.5184  35.705    8.2389  62.771    10.658  166.233 20.997  221.531 20.148  -55.29826      29.10002 
1 1 1 21  6   16 o 119.958 18.910  18.565    5.2953  18.565    5.2953  0.0000    0.0000  119.958 18.910  ?       ?       0.000000       18.91018 
1 1 1 21  7   0  o 89.953  16.266  10.221    3.4025  13.279    4.2664  4.8777    5.6396  102.453 17.900  69.130  25.545  33.32301       31.19237 
1 1 1 21  7   1  o 151.598 11.770  28.152    4.2739  24.521    5.1223  36.473    7.7540  140.676 15.330  170.839 19.128  -30.16373      24.51290 
1 1 1 21  7   2  o 141.666 10.772  24.548    3.6567  24.942    4.1533  23.192    7.7117  142.544 12.186  134.041 24.742  8.503418       27.57970 
1 1 1 21  7   3  o 157.612 11.745  30.430    4.4371  30.430    4.4371  0.0000    0.0000  157.612 11.745  ?       ?       0.000000       11.74518 
1 1 1 21  7   4  o 141.079 11.564  24.410    3.9040  21.171    4.6602  32.033    7.1491  130.570 15.059  159.876 18.886  -29.30681      24.15511 
1 1 1 21  7   5  o 112.929 13.781  15.830    3.6794  11.052    7.6837  17.252    4.1911  93.145  30.038  117.651 15.103  -24.50642      33.62109 
1 1 1 21  7   6  o 247.320 16.655  75.742    9.8867  84.691    17.388  71.467    12.018  255.563 28.677  238.403 21.099  17.15941       35.60210 
1 1 1 21  7   7  o 271.353 37.410  100.242   23.857  100.242   23.857  0.0000    0.0000  271.353 37.410  ?       ?       0.000000       37.41035 
1 1 1 21  7   8  o 258.106 31.133  88.151    19.008  88.151    19.008  0.0000    0.0000  258.106 31.133  ?       ?       0.000000       31.13268 
1 1 1 21  7   9  o 279.896 22.304  99.513    14.947  99.513    14.947  0.0000    0.0000  279.896 22.304  ?       ?       0.000000       22.30366 
1 1 1 21  7   10 o 112.852 13.099  15.837    3.5025  11.021    4.1682  27.407    6.4606  92.238  19.337  147.087 18.609  -54.84937      26.83714 
1 1 1 21  7   11 o 55.095  17.945  3.6890    2.7383  2.9988    3.1295  5.9431    5.6557  52.880  19.109  71.799  25.721  -18.91858      32.04232 
1 1 1 21  7   12 o 174.257 20.579  38.852    8.4907  0.0000    0.0000  38.852    8.4907  ?       ?       174.257 20.579  0.000000       20.57904 
1 1 1 21  7   13 o 119.047 11.862  17.562    3.3640  19.083    4.0956  14.408    5.8976  123.547 13.976  103.809 24.010  19.73787       27.78203 
1 1 1 21  7   14 o 88.188  14.950  9.9024    3.0694  4.4294    3.5944  24.643    5.8988  60.603  20.582  138.979 18.003  -78.37668      27.34503 
1 1 1 21  7   15 o 187.473 19.611  45.007    8.7447  45.007    8.7447  0.0000    0.0000  187.473 19.611  ?       ?       0.000000       19.61060 
1 1 1 21  8   0  o 130.752 11.170  20.959    3.4922  18.795    3.9845  28.125    7.2522  123.291 13.613  149.205 20.689  -25.91370      24.76559 
1 1 1 21  8   1  o 81.717  13.602  8.3739    2.5891  6.6734    2.9099  14.836    5.6727  72.228  16.976  107.106 22.647  -34.87859      28.30305 
1 1 1 21  8   2  o 188.436 15.384  43.858    6.9376  43.858    6.9376  0.0000    0.0000  188.436 15.384  ?       ?       0.000000       15.38355 
1 1 1 21  8   3  o 161.072 12.164  31.833    4.6953  32.684    5.4891  29.513    9.0646  162.776 14.107  150.886 25.811  11.88956       29.41468 
1 1 1 21  8   4  o 117.522 12.467  17.053    3.4833  17.102    4.9792  17.006    4.8748  116.231 18.353  115.998 17.989  0.2325516      25.69884 
1 1 1 21  8   5  f 190.338 15.671  44.877    7.1373  0.0000    0.0000  44.877    7.1373  ?       ?       190.338 15.671  0.000000       15.67079 
1 1 1 21  8   6  o 246.650 12.640  74.618    7.5016  73.031    9.5066  77.238    12.212  242.732 16.317  247.770 20.602  -5.037643      26.28129 
1 1 1 21  8   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  8   8  o 94.209  22.380  11.648    5.0143  11.648    5.0143  0.0000    0.0000  94.209  22.380  ?       ?       0.000000       22.37991 
1 1 1 21  8   9  o 206.594 12.320  52.503    6.1170  56.537    9.8506  49.970    7.8039  211.521 19.509  200.136 16.292  11.38441       25.41757 
1 1 1 21  8   10 o 333.120 19.397  139.829   15.532  137.921   20.476  142.414   23.836  325.204 26.304  326.287 30.616  -1.082581      40.36404 
1 1 1 21  8   11 o 202.454 27.266  54.364    12.989  0.0000    0.0000  54.364    12.989  ?       ?       202.454 27.266  0.000000       27.26648 
1 1 1 21  8   12 o 154.401 12.721  29.533    4.6998  25.526    5.3576  42.914    9.7897  142.447 15.847  181.699 22.819  -39.25232      27.78183 
1 1 1 21  8   13 o 79.657  15.864  8.1669    2.9435  7.6112    3.3798  9.9119    5.9898  76.256  18.541  86.071  26.354  -9.815002      32.22248 
1 1 1 21  8   14 o 105.167 16.924  14.170    4.1512  14.170    4.1512  0.0000    0.0000  105.167 16.924  ?       ?       0.000000       16.92411 
1 1 1 21  9   0  o 216.844 12.425  57.586    6.4776  61.529    8.6754  52.617    9.7379  223.068 16.220  204.928 19.934  18.14081       25.69943 
1 1 1 21  9   1  o 31.107  14.533  -2.5639   2.7009  -2.5639   2.7009  0.0000    0.0000  31.107  14.533  ?       ?       0.000000       14.53277 
1 1 1 21  9   2  o 52.888  16.821  3.3984    2.4159  4.4589    2.8669  0.8008    4.4868  59.808  18.217  51.476  21.540  8.332264       28.21055 
1 1 1 21  9   3  o 211.762 12.604  55.009    6.4148  53.174    7.9369  58.467    10.893  207.181 15.992  215.279 21.236  -8.097748      26.58343 
1 1 1 21  9   4  o 125.615 16.346  19.777    4.8397  0.0000    0.0000  19.777    4.8397  ?       ?       125.615 16.346  0.000000       16.34590 
1 1 1 21  9   5  o 90.445  13.328  10.233    2.8230  12.741    3.9435  7.5969    4.0432  100.210 16.901  76.610  21.161  23.59988       27.08187 
1 1 1 21  9   6  f 116.657 12.687  16.861    3.5158  16.984    4.3256  16.623    6.0348  116.275 15.819  112.792 22.944  3.483017       27.86868 
1 1 1 21  9   7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  9   8  o 265.567 14.264  87.194    9.1119  88.231    10.929  84.830    16.503  265.773 17.124  254.155 27.325  11.61792       32.24686 
1 1 1 21  9   9  o 236.814 14.151  69.423    8.0538  71.603    11.678  67.445    11.122  237.291 20.588  230.475 20.193  6.816696       28.83756 
1 1 1 21  9   10 o 218.393 27.984  63.526    14.416  0.0000    0.0000  63.526    14.416  ?       ?       218.393 27.984  0.000000       27.98394 
1 1 1 21  9   11 f 341.731 17.563  146.736   14.441  136.037   19.866  158.725   21.029  321.824 25.784  348.392 25.171  -26.56818      36.03339 
1 1 1 21  9   12 o 134.965 14.823  22.872    4.7505  23.982    5.5895  19.984    9.0152  137.337 17.237  119.103 31.042  18.23417       35.50664 
1 1 1 21  9   13 o 229.997 20.995  68.128    11.529  68.128    11.529  0.0000    0.0000  229.997 20.995  ?       ?       0.000000       20.99454 
1 1 1 21  10  0  o 153.753 19.054  29.772    6.9215  29.772    6.9215  0.0000    0.0000  153.753 19.054  ?       ?       0.000000       19.05385 
1 1 1 21  10  1  o 161.656 11.405  32.036    4.4225  28.837    6.4319  34.905    6.0907  151.600 17.919  167.809 15.198  -16.20856      23.49682 
1 1 1 21  10  2  o 135.329 11.501  22.511    3.7220  17.797    5.1849  27.523    5.3462  118.341 18.774  148.848 15.085  -30.50686      24.08383 
1 1 1 21  10  3  o 95.904  18.881  11.819    4.2159  0.0000    0.0000  11.819    4.2159  ?       ?       95.904  18.881  0.000000       18.88100 
1 1 1 21  10  4  o 79.830  14.353  8.0654    2.6645  10.526    3.8197  5.7336    3.7186  90.519  18.112  67.423  20.787  23.09552       27.57049 
1 1 1 21  10  5  o 167.559 14.050  34.772    5.6311  36.602    7.3087  32.099    8.8335  170.587 18.019  157.197 24.039  13.39035       30.04199 
1 1 1 21  10  6  o 208.544 20.016  55.107    9.9539  55.107    9.9539  0.0000    0.0000  208.544 20.016  ?       ?       0.000000       20.01577 
1 1 1 21  10  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  10  8  o 125.380 13.245  19.554    3.9486  20.129    4.4456  17.404    8.5939  126.776 14.803  112.209 30.795  14.56712       34.16839 
1 1 1 21  10  9  o 368.356 22.438  174.131   19.859  0.0000    0.0000  174.131   19.859  ?       ?       368.356 22.438  0.000000       22.43761 
1 1 1 21  10  10 o 79.336  15.375  8.0726    2.8386  8.8049    3.1029  4.3156    7.0285  82.739  16.113  70.004  27.820  12.73583       32.14954 
1 1 1 21  10  11 o 89.442  16.503  10.292    3.4322  9.0182    3.9026  14.643    7.2115  82.730  19.803  102.966 28.190  -20.23599      34.45072 
1 1 1 21  10  12 o 38.673  16.222  0.4131    2.5543  0.4131    2.5543  0.0000    0.0000  38.673  16.222  ?       ?       0.000000       16.22219 
1 1 1 21  11  0  o 270.072 13.063  89.572    8.4918  98.977    11.547  78.492    12.532  282.283 17.022  249.403 21.009  32.87965       27.03927 
1 1 1 21  11  1  o 334.227 16.350  138.438   13.153  129.684   20.910  144.170   16.919  315.938 27.694  338.402 20.810  -22.46445      34.64102 
1 1 1 21  11  2  o 110.979 18.847  15.746    4.8693  0.0000    0.0000  15.746    4.8693  ?       ?       110.979 18.847  0.000000       18.84711 
1 1 1 21  11  3  o 160.896 11.321  31.793    4.3693  30.667    6.2299  32.883    6.1296  156.424 16.757  162.343 15.840  -5.919037      23.05936 
1 1 1 21  11  4  o 182.135 12.628  40.888    5.5183  38.810    8.2050  42.604    7.4566  174.834 19.786  184.450 16.934  -9.616516      26.04325 
1 1 1 21  11  5  o 194.777 18.447  47.853    8.5712  47.853    8.5712  0.0000    0.0000  194.777 18.447  ?       ?       0.000000       18.44715 
1 1 1 21  11  6  o 43.671  17.530  1.2281    2.8191  0.9195    4.5106  1.4259    3.6113  51.518  21.580  48.670  19.733  2.848015       29.24169 
1 1 1 21  11  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  11  8  o 63.130  26.328  1.9963    6.6696  0.0000    0.0000  1.9963    6.6696  ?       ?       63.130  26.328  0.000000       26.32803 
1 1 1 21  11  9  o 194.010 12.638  46.577    5.8871  41.959    8.1408  51.639    8.5238  181.390 18.865  202.042 17.652  -20.65176      25.83553 
1 1 1 21  11  10 o 43.758  16.844  1.6760    2.5092  0.9155    2.7895  4.9000    5.7433  42.100  17.239  67.896  25.639  -25.79609      30.89569 
1 1 1 21  11  11 o 76.300  18.715  7.6438    3.4207  7.6438    3.4207  0.0000    0.0000  76.300  18.715  ?       ?       0.000000       18.71452 
1 1 1 21  12  0  o 282.251 17.555  99.423    11.903  91.399    15.020  112.974   19.519  267.129 23.530  293.920 27.839  -26.79053      36.45036 
1 1 1 21  12  1  o 100.077 26.702  13.417    6.5707  0.0000    0.0000  13.417    6.5707  ?       ?       100.077 26.702  0.000000       26.70164 
1 1 1 21  12  2  o 78.773  11.594  7.7510    2.1391  5.4581    2.4273  15.723    4.5259  65.144  15.633  111.158 17.438  -46.01346      23.41990 
1 1 1 21  12  3  o 98.867  12.525  12.182    2.9226  11.645    4.3503  12.623    3.9456  94.638  19.683  99.424  17.051  -4.786331      26.04111 
1 1 1 21  12  4  o 205.059 18.675  53.137    9.1441  53.137    9.1441  0.0000    0.0000  205.059 18.675  ?       ?       0.000000       18.67537 
1 1 1 21  12  5  o 159.824 12.762  31.608    4.8835  34.049    5.6212  24.095    9.8614  165.443 14.211  131.580 31.468  33.86380       34.52826 
1 1 1 21  12  6  o 210.380 21.547  56.919    10.789  55.876    15.349  57.938    15.170  200.805 32.792  205.453 31.594  -4.647446      45.53537 
1 1 1 21  12  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  12  8  o 121.227 13.726  18.404    3.9465  16.239    4.3302  29.021    9.5899  112.923 16.359  145.511 28.318  -32.58777      32.70357 
1 1 1 21  12  9  f 161.498 12.997  32.414    5.0249  27.273    6.4452  40.381    8.0239  145.785 18.746  177.645 19.004  -31.85988      26.69363 
1 1 1 21  13  0  o 103.491 28.807  14.563    7.4609  0.0000    0.0000  14.563    7.4609  ?       ?       103.491 28.807  0.000000       28.80662 
1 1 1 21  13  1  o 87.637  14.803  9.7395    3.0205  10.434    3.5380  7.8716    5.8009  90.207  16.865  78.807  26.142  11.40001       31.10994 
1 1 1 21  13  2  o 173.057 12.581  36.993    5.2204  39.001    5.9383  30.161    10.952  177.248 13.991  147.561 31.690  29.68713       34.64090 
1 1 1 21  13  3  o 284.098 23.741  104.484   16.135  106.956   16.756  72.970    59.825  286.902 24.423  172.458 75.480  114.4432       79.33272 
1 1 1 21  13  4  o 236.683 14.925  69.714    8.4848  71.255    9.6821  64.613    17.614  238.275 16.942  214.013 35.323  24.26190       39.17567 
1 1 1 21  13  5  o 289.846 14.459  104.359   10.086  103.324   11.189  108.845   23.291  287.375 16.193  277.480 35.587  9.894562       39.09761 
1 1 1 21  13  6  o 383.462 38.961  214.776   35.568  0.0000    0.0000  214.776   35.568  ?       ?       383.462 38.961  0.000000       38.96052 
1 1 1 21  13  7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 21  13  8  o 75.107  16.655  7.3316    2.9408  6.9947    3.1994  9.1663    7.4666  73.047  18.207  84.407  29.619  -11.35970      34.76801 
1 1 1 21  14  0  o 66.298  23.043  5.2284    4.5130  5.0282    4.5257  40.639    60.196  65.534  23.055  152.499 70.329  -86.96432      74.01176 
1 1 1 21  14  1  o 95.567  16.394  11.673    3.6464  12.211    4.5827  10.744    6.0198  96.562  20.303  89.500  26.196  7.061531       33.14280 
1 1 1 21  14  2  o 109.837 14.981  15.220    3.8691  18.810    4.7200  7.8675    6.7552  121.796 16.474  79.856  28.161  41.94019       32.62527 
1 1 1 21  14  3  o 133.634 16.580  22.625    5.2343  22.625    5.2343  0.0000    0.0000  133.634 16.580  ?       ?       0.000000       16.57958 
1 1 1 21  14  4  o 54.776  18.994  3.5041    3.0654  1.1913    3.4698  11.727    6.5425  46.903  19.219  92.692  27.358  -45.78848      33.43392 
1 1 1 21  14  5  o 232.466 32.253  75.461    17.614  0.0000    0.0000  75.461    17.614  ?       ?       232.466 32.253  0.000000       32.25258 
1 1 1 21  14  6  o 336.357 20.819  145.432   16.823  145.039   29.840  145.615   20.368  311.066 40.710  331.427 25.655  -20.36130      48.11951 
1 1 1 21  15  0  o 219.024 16.719  60.313    8.7739  58.992    11.162  62.449    14.194  213.576 21.959  215.570 27.930  -1.993347      35.52843 
1 1 1 21  15  1  o 54.368  18.080  3.5796    2.7745  1.3959    4.6812  4.7621    3.4448  53.405  22.146  61.792  20.127  -8.387024      29.92583 
1 1 1 21  15  2  o 168.572 19.964  36.616    7.9672  36.616    7.9672  0.0000    0.0000  168.572 19.964  ?       ?       0.000000       19.96361 
1 1 1 21  15  3  o 192.410 13.602  46.070    6.2775  43.267    7.1171  55.894    13.323  185.344 16.064  202.998 27.924  -17.65465      32.21449 
1 1 1 21  15  4  o 212.280 22.269  58.765    11.243  63.654    16.830  54.824    15.109  211.167 34.179  196.779 32.970  14.38817       47.48908 
1 1 1 21  16  0  o 161.152 14.215  32.485    5.4736  37.622    6.7393  22.528    9.3825  172.564 16.372  125.931 31.058  46.63239       35.10905 
1 1 1 21  16  1  o 265.859 21.443  91.481    13.647  91.481    13.647  0.0000    0.0000  265.859 21.443  ?       ?       0.000000       21.44336 
1 1 1 21  16  2  o 83.618  17.186  9.0936    3.3534  5.0389    5.0698  12.248    4.4714  66.417  24.274  96.429  19.868  -30.01268      31.36830 
1 1 1 21  17  0  o 238.636 18.006  72.411    10.297  72.411    10.297  0.0000    0.0000  238.636 18.006  ?       ?       0.000000       18.00581 
1 1 1 22  -16 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -16 12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -15 7  o 272.712 19.405  93.244    12.693  125.723   18.418  63.866    17.517  313.517 24.528  216.740 34.642  96.77702       42.44657 
1 1 1 22  -15 8  o 147.255 26.391  28.510    9.0377  28.510    9.0377  0.0000    0.0000  147.255 26.391  ?       ?       0.000000       26.39134 
1 1 1 22  -15 9  o 128.447 22.339  21.339    6.6760  25.912    9.8295  17.423    9.0957  138.557 30.236  113.146 31.920  25.41123       43.96692 
1 1 1 22  -15 10 o 174.209 18.690  38.202    7.7379  19.566    11.929  51.738    10.167  118.911 37.323  201.925 21.170  -83.01444      42.90868 
1 1 1 22  -15 11 o 290.384 30.248  111.345   20.895  0.0000    0.0000  111.345   20.895  ?       ?       290.384 30.248  0.000000       30.24805 
1 1 1 22  -15 12 o 162.151 17.003  32.929    6.5571  40.318    8.6897  23.158    9.9925  178.192 20.577  129.969 32.050  48.22337       38.08723 
1 1 1 22  -15 13 o 66.441  25.852  3.9337    5.9585  -1.8872   8.0010  11.182    8.9283  60.899  27.084  93.955  32.424  -33.05562      42.24767 
1 1 1 22  -15 14 f 194.024 25.759  49.029    11.768  49.029    11.768  0.0000    0.0000  194.024 25.759  ?       ?       0.000000       25.75893 
1 1 1 22  -14 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -14 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -14 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -14 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -14 4  o 121.172 29.333  19.708    8.4881  0.0000    0.0000  19.708    8.4881  ?       ?       121.172 29.333  0.000000       29.33324 
1 1 1 22  -14 5  o 237.901 16.683  70.241    9.5212  68.218    14.266  71.866    12.785  229.955 26.162  238.032 22.516  -8.077667      34.51645 
1 1 1 22  -14 6  o 94.674  27.956  11.784    6.8304  5.2256    10.175  17.165    9.2156  82.230  33.200  112.698 32.242  -30.46805      46.27972 
1 1 1 22  -14 7  o 70.099  29.343  2.0783    8.3306  2.0783    8.3306  0.0000    0.0000  70.099  29.343  ?       ?       0.000000       29.34303 
1 1 1 22  -14 8  o 151.853 18.799  29.062    6.7448  32.868    9.6893  25.483    9.3948  158.719 26.199  138.204 29.079  20.51472       39.14104 
1 1 1 22  -14 9  o 236.081 16.563  69.174    9.3803  80.361    13.962  59.970    12.664  251.314 23.276  216.118 24.716  35.19637       33.95095 
1 1 1 22  -14 10 o 206.586 23.453  54.573    11.490  0.0000    0.0000  54.573    11.490  ?       ?       206.586 23.453  0.000000       23.45270 
1 1 1 22  -14 11 o 203.568 18.392  51.919    8.9418  59.338    12.102  42.998    13.270  215.264 23.676  178.707 31.930  36.55734       39.75037 
1 1 1 22  -14 12 o 96.984  25.143  12.455    5.9354  13.838    7.4770  10.097    9.7597  101.658 29.029  92.336  33.690  9.321854       44.47138 
1 1 1 22  -14 13 o 88.228  35.677  6.5704    11.770  6.5704    11.770  0.0000    0.0000  88.228  35.677  ?       ?       0.000000       35.67713 
1 1 1 22  -14 14 f 201.965 19.363  51.434    9.3260  47.468    11.622  58.605    15.628  190.821 25.896  208.518 32.069  -17.69771      41.21944 
1 1 1 22  -14 15 o 118.390 24.021  18.434    6.6308  21.917    8.3987  12.671    10.804  127.753 28.005  99.954  35.578  27.79907       45.27745 
1 1 1 22  -14 16 o 109.039 33.908  16.252    9.8704  0.0000    0.0000  16.252    9.8704  ?       ?       109.039 33.908  0.000000       33.90846 
1 1 1 22  -13 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  -13 1  o 141.900 19.561  25.512    6.5231  30.554    9.8243  21.536    8.7236  152.265 27.747  126.840 29.106  25.42509       40.21292 
1 1 1 22  -13 2  o 210.531 15.997  54.934    8.0698  56.614    11.467  53.287    11.359  210.950 22.882  204.335 23.450  6.615509       32.76386 
1 1 1 22  -13 3  o 334.621 23.598  141.927   18.942  0.0000    0.0000  141.927   18.942  ?       ?       334.621 23.598  0.000000       23.59804 
1 1 1 22  -13 4  o 137.296 22.203  24.187    7.1084  28.680    11.502  21.411    9.0416  145.137 33.505  126.302 30.084  18.83514       45.02939 
1 1 1 22  -13 5  o 144.539 19.243  26.383    6.5484  27.939    12.699  25.819    7.6428  141.955 36.765  141.616 23.154  0.3388367      43.44832 
1 1 1 22  -13 6  o 116.791 36.939  18.450    11.664  18.450    11.664  0.0000    0.0000  116.791 36.939  ?       ?       0.000000       36.93852 
1 1 1 22  -13 7  o 135.778 20.059  23.419    6.3778  28.197    9.3585  19.275    8.7149  146.415 27.484  119.788 30.159  26.62688       40.80391 
1 1 1 22  -13 8  o 286.674 14.818  101.235   10.220  99.897    15.796  102.199   13.404  280.545 23.539  285.945 19.534  -5.399994      30.58904 
1 1 1 22  -13 9  o 60.599  25.901  0.4428    6.7188  0.0000    0.0000  0.4428    6.7188  ?       ?       60.599  25.901  0.000000       25.90119 
1 1 1 22  -13 10 o 189.025 18.178  44.698    8.1934  43.046    13.109  45.757    10.496  179.552 31.384  189.120 23.493  -9.568115      39.20300 
1 1 1 22  -13 11 o 100.018 25.885  13.233    6.2982  16.803    8.7813  9.4500    9.0383  111.579 31.323  89.775  32.470  21.80336       45.11555 
1 1 1 22  -13 12 o 180.045 26.057  42.146    10.997  42.146    10.997  0.0000    0.0000  180.045 26.057  ?       ?       0.000000       26.05746 
1 1 1 22  -13 13 o 153.443 24.067  30.514    8.6226  29.177    9.7452  35.334    18.505  148.145 28.279  153.972 46.150  -5.827682      54.12466 
1 1 1 22  -13 14 f 86.691  27.796  9.6869    6.5862  9.4494    7.9858  10.192    11.646  87.666  30.641  95.487  36.405  -7.820709      47.58352 
1 1 1 22  -13 15 o 144.369 32.825  28.714    11.181  0.0000    0.0000  28.714    11.181  ?       ?       144.369 32.825  0.000000       32.82496 
1 1 1 22  -13 16 o 274.310 19.474  94.708    12.813  101.613   18.998  88.946    17.354  277.714 28.750  260.194 28.070  17.52036       40.18113 
1 1 1 22  -13 17 o 185.015 21.678  43.796    9.4996  42.198    12.477  46.000    14.652  177.045 30.279  182.319 34.552  -5.274170      45.94193 
1 1 1 22  -12 0  f 287.629 15.982  102.263   11.054  119.979   13.884  71.589    18.269  310.349 18.616  231.195 33.723  79.15442       38.52044 
1 1 1 22  -12 1  o 301.971 18.671  113.574   13.545  108.290   17.345  121.832   21.684  291.384 24.895  305.781 29.749  -14.39713      38.79119 
1 1 1 22  -12 2  o 127.428 25.978  21.305    7.7205  0.0000    0.0000  21.305    7.7205  ?       ?       127.428 25.978  0.000000       25.97776 
1 1 1 22  -12 3  o 141.249 19.508  25.226    6.4750  21.688    10.741  27.245    8.1153  126.076 34.359  145.326 23.965  -19.24953      41.89094 
1 1 1 22  -12 4  o 208.709 16.359  53.988    8.1769  55.926    14.613  53.105    9.8660  206.293 30.239  205.623 20.132  0.6700592      36.32735 
1 1 1 22  -12 5  o 148.023 35.192  29.997    12.391  29.997    12.391  0.0000    0.0000  148.023 35.192  ?       ?       0.000000       35.19183 
1 1 1 22  -12 6  o 116.679 22.599  17.605    6.1360  16.632    9.2155  18.380    8.2242  111.391 32.357  117.368 29.155  -5.977455      43.55484 
1 1 1 22  -12 7  o 143.954 18.103  26.025    6.1525  30.466    9.7828  23.119    7.9135  152.413 27.602  133.073 25.561  19.33994       37.61965 
1 1 1 22  -12 8  o 89.585  28.413  10.279    6.8967  0.0000    0.0000  10.279    6.8967  ?       ?       89.585  28.413  0.000000       28.41293 
1 1 1 22  -12 9  o 56.038  23.454  1.0275    5.3217  -0.7484   8.7872  2.0561    6.6875  66.311  28.977  64.300  26.549  2.011436       39.30061 
1 1 1 22  -12 10 o 173.810 17.113  37.670    7.0881  53.128    10.502  24.736    9.6063  204.945 21.546  135.898 30.076  69.04807       36.99724 
1 1 1 22  -12 11 o 207.440 20.338  54.188    10.055  60.878    11.433  31.339    21.128  219.284 21.887  146.262 49.897  73.02225       54.48672 
1 1 1 22  -12 12 f 126.264 27.678  21.193    8.2041  17.674    9.1678  35.341    18.382  114.230 31.982  154.951 45.889  -40.72060      55.93478 
1 1 1 22  -12 13 o 76.451  27.916  6.4763    6.7028  2.1727    8.7710  12.518    10.392  71.638  30.056  99.726  34.948  -28.08897      46.09451 
1 1 1 22  -12 14 o 89.214  30.620  9.9236    7.9592  14.173    10.893  5.0570    11.658  104.330 35.822  85.255  35.112  19.07469       50.16048 
1 1 1 22  -12 15 o 246.443 16.789  75.629    9.9295  83.854    15.491  69.893    12.937  254.618 25.544  233.629 23.244  20.98976       34.53720 
1 1 1 22  -12 16 o 270.557 19.021  91.967    12.345  81.837    18.120  100.742   16.865  247.350 31.023  279.141 25.300  -31.79156      40.03210 
1 1 1 22  -12 17 o 96.331  24.994  12.352    5.8620  11.640    6.8715  14.256    11.234  93.528  28.143  104.096 36.346  -10.56806      45.96819 
1 1 1 22  -12 18 o 272.703 22.840  95.198    14.899  95.198    14.899  0.0000    0.0000  272.703 22.840  ?       ?       0.000000       22.84002 
1 1 1 22  -11 0  o 234.795 16.318  68.254    9.1925  66.245    12.699  70.467    13.324  228.346 23.364  235.370 23.774  -7.023712      33.33249 
1 1 1 22  -11 1  o 60.517  26.742  -1.6107   7.6767  0.0000    0.0000  -1.6107   7.6767  ?       ?       60.517  26.742  0.000000       26.74152 
1 1 1 22  -11 2  o 66.636  24.621  4.5778    5.2388  5.6739    7.1653  3.3191    7.6789  75.602  28.618  70.989  28.777  4.613365       40.58399 
1 1 1 22  -11 3  o 171.264 16.966  36.495    6.9230  39.522    10.651  34.280    9.1097  174.984 26.002  163.633 23.753  11.35043       35.21809 
1 1 1 22  -11 4  o 88.335  28.444  9.8660    6.8918  14.313    8.7190  2.4603    11.251  104.271 31.771  80.297  33.885  23.97442       46.44984 
1 1 1 22  -11 5  o 141.587 23.346  25.747    7.7024  21.598    8.7199  40.478    16.431  127.580 28.974  170.133 40.575  -42.55305      49.85777 
1 1 1 22  -11 6  o 82.854  25.133  8.7758    5.4645  9.1805    8.3740  8.4756    7.2117  88.381  31.336  84.205  29.137  4.175476       42.78936 
1 1 1 22  -11 7  o 124.091 27.663  20.335    8.0757  0.0000    0.0000  20.335    8.0757  ?       ?       124.091 27.663  0.000000       27.66262 
1 1 1 22  -11 8  o 148.397 21.988  28.078    7.6397  32.160    15.599  26.790    8.7624  150.917 41.518  143.330 26.291  7.586945       49.14252 
1 1 1 22  -11 9  o 62.497  25.073  2.6858    5.7632  -0.7022   8.6118  5.4338    7.7560  65.826  28.727  76.499  29.569  -10.67320      41.22613 
1 1 1 22  -11 10 o 109.117 29.935  15.905    8.1225  23.785    11.921  9.0773    11.097  131.357 36.356  92.972  35.514  38.38491       50.82330 
1 1 1 22  -11 11 o 58.961  26.279  -2.1825   7.5735  -2.1825   7.5735  0.0000    0.0000  58.961  26.279  ?       ?       0.000000       26.27866 
1 1 1 22  -11 12 o 183.878 18.726  42.403    8.1973  37.659    12.277  46.218    11.011  167.660 31.488  189.579 24.641  -21.91904      39.98288 
1 1 1 22  -11 13 o 98.833  31.841  12.767    8.6354  9.8964    12.857  15.126    11.656  97.554  37.970  107.776 37.053  -10.22240      53.05329 
1 1 1 22  -11 14 f 125.454 37.917  21.971    12.453  0.0000    0.0000  21.971    12.453  ?       ?       125.454 37.917  0.000000       37.91690 
1 1 1 22  -11 15 o 232.436 17.017  67.308    9.4829  56.656    15.146  74.176    12.161  205.601 31.518  242.143 21.011  -36.54120      37.87932 
1 1 1 22  -11 16 o 184.543 19.109  43.002    8.3904  42.564    10.612  43.731    13.703  180.879 24.968  178.891 32.942  1.987671       41.33443 
1 1 1 22  -11 17 o 272.513 19.132  93.425    12.507  93.425    12.507  0.0000    0.0000  272.513 19.132  ?       ?       0.000000       19.13199 
1 1 1 22  -11 18 o 108.655 23.965  15.633    6.1175  16.408    8.4051  14.761    8.9207  109.444 30.616  104.125 32.212  5.318939       44.44078 
1 1 1 22  -10 0  o 241.529 23.359  73.868    13.451  0.0000    0.0000  73.868    13.451  ?       ?       241.529 23.359  0.000000       23.35917 
1 1 1 22  -10 1  o 220.267 15.647  59.890    8.2665  59.172    11.283  60.722    12.146  216.690 21.867  218.907 23.341  -2.216446      31.98401 
1 1 1 22  -10 2  o 213.918 17.602  56.811    9.0101  51.307    13.613  61.102    12.020  198.463 29.291  219.825 22.988  -21.36191      37.23447 
1 1 1 22  -10 3  o 105.043 29.799  14.561    7.9049  11.220    9.3538  22.908    14.786  95.862  33.183  129.661 41.655  -33.79897      53.25633 
1 1 1 22  -10 4  o 110.733 28.817  16.226    7.7770  16.226    7.7770  0.0000    0.0000  110.733 28.817  ?       ?       0.000000       28.81734 
1 1 1 22  -10 5  o 89.190  24.228  10.329    5.3511  18.817    9.0342  5.7415    6.6415  118.728 31.139  74.556  27.690  44.17184       41.66957 
1 1 1 22  -10 6  o 70.001  25.135  5.3744    5.4044  2.4299    8.4766  7.3911    7.0151  71.785  29.788  80.531  28.668  -8.746567      41.34236 
1 1 1 22  -10 7  o 118.596 36.298  18.879    11.364  0.0000    0.0000  18.879    11.364  ?       ?       118.596 36.298  0.000000       36.29834 
1 1 1 22  -10 8  o 173.289 20.649  37.841    8.4689  28.414    12.622  45.560    11.422  144.033 36.312  188.297 25.803  -44.26390      44.54638 
1 1 1 22  -10 9  o 123.375 23.651  19.705    6.7883  11.405    8.9170  31.144    10.469  95.612  32.419  153.658 29.289  -58.04567      43.69061 
1 1 1 22  -10 10 o 254.148 20.228  80.867    12.309  80.867    12.309  0.0000    0.0000  254.148 20.228  ?       ?       0.000000       20.22765 
1 1 1 22  -10 11 o 76.262  27.517  6.4995    6.4864  0.7174    8.3797  15.143    10.245  67.622  28.915  107.225 34.694  -39.60273      45.16368 
1 1 1 22  -10 12 o 109.476 24.974  15.759    6.4541  10.078    8.1409  25.371    10.590  90.306  30.969  136.668 32.560  -46.36161      44.93621 
1 1 1 22  -10 13 o 101.540 34.492  13.253    10.094  0.0000    0.0000  13.253    10.094  ?       ?       101.540 34.492  0.000000       34.49184 
1 1 1 22  -10 14 f 256.916 16.526  81.905    10.196  83.070    13.778  80.494    15.158  255.807 22.541  250.118 25.457  5.689224       34.00227 
1 1 1 22  -10 15 o 186.842 17.602  43.687    7.8465  37.113    10.202  53.205    12.277  168.649 25.883  202.584 25.677  -33.93507      36.45855 
1 1 1 22  -10 16 o 139.705 27.849  26.054    9.0633  26.054    9.0633  0.0000    0.0000  139.705 27.849  ?       ?       0.000000       27.84925 
1 1 1 22  -10 17 o 357.487 17.934  159.746   15.429  165.144   21.554  154.073   22.095  357.694 25.120  343.899 26.825  13.79495       36.75005 
1 1 1 22  -10 18 o 177.518 18.494  39.799    7.8098  34.079    10.002  48.732    12.500  160.328 26.786  191.690 27.821  -31.36218      38.62020 
1 1 1 22  -10 19 o 315.984 25.226  129.469   19.085  0.0000    0.0000  129.469   19.085  ?       ?       315.984 25.226  0.000000       25.22638 
1 1 1 22  -9  0  o 163.275 17.523  33.223    6.7993  20.883    10.951  40.965    8.6738  124.292 35.010  180.611 20.240  -56.31905      40.43951 
1 1 1 22  -9  1  o 183.055 18.147  41.737    7.9143  35.297    12.062  46.605    10.488  163.123 31.771  191.781 23.117  -28.65791      39.29094 
1 1 1 22  -9  2  o 235.849 14.701  68.375    8.3289  60.405    10.779  80.184    13.121  219.713 20.560  252.910 21.698  -33.19655      29.89207 
1 1 1 22  -9  3  o 168.256 21.898  35.792    8.6843  35.792    8.6843  0.0000    0.0000  168.256 21.898  ?       ?       0.000000       21.89784 
1 1 1 22  -9  4  o 47.836  21.348  -1.8073   5.0151  -1.5368   6.9820  -2.0956   7.2083  57.940  25.557  57.872  25.725  0.6788254E-01  36.26184 
1 1 1 22  -9  5  o 49.442  21.674  -0.9455   4.9500  -4.2414   7.8376  1.2417    6.3846  56.935  25.925  61.410  25.696  -4.474751      36.50213 
1 1 1 22  -9  6  o 189.057 23.582  45.360    10.530  0.0000    0.0000  45.360    10.530  ?       ?       189.057 23.582  0.000000       23.58231 
1 1 1 22  -9  7  o 89.837  23.928  10.477    5.2822  11.991    7.6244  9.0800    7.3250  96.408  29.772  86.524  29.383  9.883942       41.82976 
1 1 1 22  -9  8  o 295.973 14.604  107.566   10.403  112.028   16.228  104.453   13.554  298.558 22.684  289.742 19.490  8.816101       29.90705 
1 1 1 22  -9  9  o 142.109 31.489  26.987    10.519  26.987    10.519  0.0000    0.0000  142.109 31.489  ?       ?       0.000000       31.48942 
1 1 1 22  -9  10 f 348.483 21.802  152.286   18.250  138.609   25.620  166.377   26.004  324.606 33.157  358.187 30.357  -33.58115      44.95480 
1 1 1 22  -9  11 o 226.954 16.050  63.709    8.7373  59.558    10.522  72.929    15.682  217.859 20.236  237.443 27.888  -19.58365      34.45582 
1 1 1 22  -9  12 o 163.670 25.725  34.738    9.8298  0.0000    0.0000  34.738    9.8298  ?       ?       163.670 25.725  0.000000       25.72458 
1 1 1 22  -9  13 o 167.749 18.781  35.369    7.4756  34.424    11.146  36.141    10.079  160.904 29.789  166.770 25.870  -5.866058      39.45467 
1 1 1 22  -9  14 o 136.161 21.693  23.797    6.8920  29.513    8.5231  12.999    11.715  150.947 24.206  102.549 36.983  48.39740       44.19987 
1 1 1 22  -9  15 o 135.964 26.181  24.371    8.2822  24.371    8.2822  0.0000    0.0000  135.964 26.181  ?       ?       0.000000       26.18129 
1 1 1 22  -9  16 o 275.191 18.390  94.753    12.148  85.467    18.516  101.770   16.095  253.394 30.907  281.917 23.873  -28.52312      39.05275 
1 1 1 22  -9  17 o 301.328 17.788  113.527   12.883  114.943   16.239  111.121   21.161  300.086 22.581  288.427 30.869  11.65933       38.24630 
1 1 1 22  -9  18 o 144.187 30.420  28.384    10.256  0.0000    0.0000  28.384    10.256  ?       ?       144.187 30.420  0.000000       30.41964 
1 1 1 22  -9  19 o 92.730  27.580  11.500    6.6286  11.561    8.6818  11.415    10.264  94.137  31.988  95.486  34.592  -1.348900      47.11549 
1 1 1 22  -8  0  o 59.830  24.492  1.8508    5.6280  -2.4862   7.1928  8.6986    9.0380  57.088  25.515  88.634  32.408  -31.54588      41.24697 
1 1 1 22  -8  1  o 86.625  24.862  9.6619    5.4711  8.5421    7.5746  10.883    7.9109  85.385  29.842  93.207  30.510  -7.821335      42.67797 
1 1 1 22  -8  2  o 103.429 29.563  14.011    7.7510  14.011    7.7510  0.0000    0.0000  103.429 29.563  ?       ?       0.000000       29.56274 
1 1 1 22  -8  3  o 82.935  25.892  8.6548    5.7492  8.1918    8.4500  9.0538    7.8448  86.163  31.362  87.486  30.383  -1.323090      43.66559 
1 1 1 22  -8  4  o 78.148  26.647  7.2315    6.0254  5.1157    8.8616  9.0508    8.2172  79.292  31.325  88.150  31.061  -8.858009      44.11377 
1 1 1 22  -8  5  o 86.897  32.381  7.9494    9.0967  0.0000    0.0000  7.9494    9.0967  ?       ?       86.897  32.381  0.000000       32.38076 
1 1 1 22  -8  6  o 107.586 23.487  14.991    5.9290  13.628    8.0651  16.593    8.7460  102.228 30.426  111.979 31.196  -9.750542      43.57725 
1 1 1 22  -8  7  o 282.587 17.340  98.648    11.773  94.925    18.470  101.196   15.279  271.972 28.555  284.062 22.462  -12.09039      36.33072 
1 1 1 22  -8  8  o 99.063  30.724  12.685    8.1097  12.685    8.1097  0.0000    0.0000  99.063  30.724  ?       ?       0.000000       30.72439 
1 1 1 22  -8  9  o 332.869 16.474  136.593   13.198  143.273   16.054  122.668   23.180  339.442 19.675  306.898 31.743  32.54367       37.34563 
1 1 1 22  -8  10 o 119.768 20.157  18.264    5.6215  16.704    7.9256  19.843    7.9746  112.190 29.038  122.673 27.597  -10.48254      40.06005 
1 1 1 22  -8  11 o 64.983  27.510  1.0417    7.4543  0.0000    0.0000  1.0417    7.4543  ?       ?       64.983  27.510  0.000000       27.50981 
1 1 1 22  -8  12 o 55.591  23.615  0.4884    5.5247  4.8436    7.1750  -5.8545   8.6589  73.213  28.401  57.718  26.638  15.49459       38.93894 
1 1 1 22  -8  13 o 108.599 23.634  15.419    6.0201  13.505    8.0965  17.786    9.0028  101.007 30.583  114.748 31.530  -13.74133      43.92550 
1 1 1 22  -8  14 o 117.410 24.303  18.062    6.6617  27.185    9.3308  8.5778    9.5140  143.195 27.994  88.303  33.073  54.89201       43.32991 
1 1 1 22  -8  15 o 97.351  25.466  12.550    6.0527  14.518    6.6240  2.5946    14.898  104.474 26.288  88.979  38.309  15.49503       46.46091 
1 1 1 22  -8  16 o 172.517 17.923  37.386    7.3562  37.591    9.0096  36.976    12.741  171.207 22.329  164.278 33.267  6.928955       40.06566 
1 1 1 22  -8  17 o 158.109 27.530  33.231    10.127  0.0000    0.0000  33.231    10.127  ?       ?       158.109 27.530  0.000000       27.52975 
1 1 1 22  -8  18 o 106.381 26.260  15.213    6.7030  15.631    7.5929  13.736    14.269  107.173 28.752  105.637 40.291  1.536301       49.49781 
1 1 1 22  -8  19 o 143.615 18.846  26.264    6.3769  25.435    9.3446  26.987    8.7240  136.679 29.206  142.300 26.365  -5.620972      39.34536 
1 1 1 22  -7  0  o 282.303 14.627  97.761    9.9352  86.148    14.501  108.035   13.639  261.785 23.184  295.119 19.248  -33.33414      30.13298 
1 1 1 22  -7  1  o 148.751 26.673  28.629    9.2270  28.629    9.2270  0.0000    0.0000  148.751 26.673  ?       ?       0.000000       26.67302 
1 1 1 22  -7  2  o 290.974 16.087  104.141   11.256  108.608   16.113  99.883    15.732  294.431 22.847  282.081 23.309  12.35074       32.63845 
1 1 1 22  -7  3  f 210.709 14.582  54.544    7.3721  55.331    9.7143  53.476    11.320  210.872 19.295  205.934 23.171  4.938004       30.15308 
1 1 1 22  -7  4  f 147.072 24.276  27.688    8.3193  0.0000    0.0000  27.688    8.3193  ?       ?       147.072 24.276  0.000000       24.27643 
1 1 1 22  -7  5  o 171.130 15.669  36.175    6.4017  45.754    9.4933  28.187    8.6695  191.061 20.923  148.112 25.143  42.94887       32.70988 
1 1 1 22  -7  6  o 160.754 20.735  32.518    7.8600  31.063    13.705  33.231    9.5948  151.008 37.708  160.915 25.551  -9.907761      45.54966 
1 1 1 22  -7  7  o 245.238 18.316  74.543    10.766  75.539    12.446  71.583    21.459  245.814 21.178  229.530 40.188  16.28400       45.42661 
1 1 1 22  -7  8  o 181.452 18.030  40.966    7.7940  36.161    9.3934  51.585    13.964  168.515 23.747  199.097 29.980  -30.58183      38.24517 
1 1 1 22  -7  9  o 196.915 17.388  48.115    8.1813  38.268    12.422  55.659    10.872  170.222 31.383  210.372 21.719  -40.15074      38.16560 
1 1 1 22  -7  10 o 290.760 29.252  109.119   20.255  0.0000    0.0000  109.119   20.255  ?       ?       290.760 29.252  0.000000       29.25173 
1 1 1 22  -7  11 o 136.907 21.167  23.864    6.7709  28.195    9.6369  19.643    9.5153  146.424 28.285  120.842 32.082  25.58191       42.77077 
1 1 1 22  -7  12 o 299.278 17.395  111.020   12.514  97.369    19.837  120.044   16.128  272.844 30.643  309.003 21.758  -36.15921      37.58229 
1 1 1 22  -7  13 o 143.920 19.729  26.235    6.6748  24.195    8.6734  29.198    10.453  135.304 27.491  147.749 30.321  -12.44516      40.92820 
1 1 1 22  -7  14 o 128.344 25.989  21.700    7.7762  21.700    7.7762  0.0000    0.0000  128.344 25.989  ?       ?       0.000000       25.98887 
1 1 1 22  -7  15 o 199.923 14.849  49.471    7.1161  49.572    9.8615  49.361    10.279  197.747 20.976  196.859 22.003  0.8877106      30.39950 
1 1 1 22  -7  16 o 261.584 15.453  84.762    9.7152  75.568    13.191  95.664    14.363  243.354 22.714  274.547 21.849  -31.19296      31.51703 
1 1 1 22  -7  17 o 130.984 32.863  23.809    10.374  0.0000    0.0000  23.809    10.374  ?       ?       130.984 32.863  0.000000       32.86298 
1 1 1 22  -7  18 f 45.201  20.711  -3.1106   5.1046  0.6748    6.8191  -7.9356   7.6987  60.954  26.074  50.354  23.836  10.60007       35.32721 
1 1 1 22  -7  19 o 54.245  22.276  1.5924    4.6746  -1.9279   5.9167  7.4395    7.6254  51.546  23.082  80.514  29.713  -28.96833      37.62487 
1 1 1 22  -6  0  o 259.788 20.531  84.050    12.772  84.050    12.772  0.0000    0.0000  259.788 20.531  ?       ?       0.000000       20.53069 
1 1 1 22  -6  1  o 332.504 15.934  135.800   12.754  126.647   17.626  145.859   18.478  318.059 23.112  341.738 22.522  -23.67938      32.27088 
1 1 1 22  -6  2  o 125.244 19.075  19.756    5.5858  15.423    7.5838  24.893    8.2581  108.450 28.572  138.951 25.559  -30.50011      38.33528 
1 1 1 22  -6  3  o 383.054 22.352  182.967   20.581  0.0000    0.0000  182.967   20.581  ?       ?       383.054 22.352  0.000000       22.35171 
1 1 1 22  -6  4  o 220.827 16.057  60.074    8.5017  48.640    12.557  69.752    11.552  194.733 27.471  236.628 20.422  -41.89540      34.23040 
1 1 1 22  -6  5  o 81.095  23.902  8.3669    4.9969  8.7817    6.6625  7.8336    7.5546  84.743  28.012  83.358  29.742  1.385826       40.85680 
1 1 1 22  -6  6  o 345.109 16.438  146.475   13.656  123.547   19.003  170.958   19.637  312.867 25.377  370.216 22.071  -57.34964      33.63194 
1 1 1 22  -6  7  o 113.293 27.983  16.869    7.6081  16.869    7.6081  0.0000    0.0000  113.293 27.983  ?       ?       0.000000       27.98287 
1 1 1 22  -6  8  o 84.424  24.396  9.1491    5.2511  10.624    6.5549  6.5077    8.7732  90.993  27.511  82.412  31.553  8.581009       41.86200 
1 1 1 22  -6  9  o 256.127 13.849  80.434    8.5320  77.251    12.548  83.171    11.636  248.463 21.118  258.817 18.749  -10.35451      28.24005 
1 1 1 22  -6  10 o 165.610 23.467  34.976    9.1201  0.0000    0.0000  34.976    9.1201  ?       ?       165.610 23.467  0.000000       23.46696 
1 1 1 22  -6  11 o 323.642 16.252  129.205   12.658  124.442   15.211  139.930   22.824  315.846 20.052  329.371 28.998  -13.52515      35.25571 
1 1 1 22  -6  12 o 174.834 15.944  37.919    6.6557  32.293    8.6701  45.991    10.385  158.774 23.313  190.066 23.107  -31.29182      32.82405 
1 1 1 22  -6  13 o 286.027 28.956  106.421   19.720  106.421   19.720  0.0000    0.0000  286.027 28.956  ?       ?       0.000000       28.95596 
1 1 1 22  -6  14 o 187.659 16.113  43.773    7.2296  41.948    9.7611  45.991    10.760  181.096 22.832  189.147 24.111  -8.051025      33.20599 
1 1 1 22  -6  15 o 59.102  22.972  2.9941    4.7007  -0.9634   6.2709  8.0700    7.1020  55.468  24.352  82.129  28.882  -26.66116      37.77819 
1 1 1 22  -6  16 o 66.497  26.161  3.7348    6.1578  0.0000    0.0000  3.7348    6.1578  ?       ?       66.497  26.161  0.000000       26.16075 
1 1 1 22  -6  17 o 221.266 16.409  61.045    8.7030  60.201    11.001  62.458    14.228  217.429 21.227  217.683 27.701  -0.2546539     34.89864 
1 1 1 22  -6  18 o 210.594 17.017  55.573    8.5780  71.795    13.871  45.528    10.915  234.952 24.829  186.645 24.840  48.30643       35.12149 
1 1 1 22  -6  19 o 75.056  27.971  6.2037    6.7879  6.2037    6.7879  0.0000    0.0000  75.056  27.971  ?       ?       0.000000       27.97069 
1 1 1 22  -5  0  o 74.943  27.056  6.0856    6.2722  9.1078    7.1442  -4.0771   13.101  86.628  29.018  76.550  34.308  10.07801       44.93395 
1 1 1 22  -5  1  o 67.508  25.020  4.5718    5.4172  4.2527    7.0203  5.0414    8.5172  71.704  28.015  78.308  30.779  -6.603912      41.61964 
1 1 1 22  -5  2  o 74.655  30.847  2.7188    9.0372  0.0000    0.0000  2.7188    9.0372  ?       ?       74.655  30.847  0.000000       30.84737 
1 1 1 22  -5  3  o 57.668  24.035  1.1151    5.5538  0.0000    7.5156  2.4567    8.2432  63.436  27.259  71.424  29.482  -7.987907      40.15259 
1 1 1 22  -5  4  o 193.176 16.148  46.041    7.4620  52.718    10.670  39.647    10.440  205.042 21.892  176.379 25.235  28.66267       33.40792 
1 1 1 22  -5  5  o 140.487 18.542  24.704    6.1354  26.676    8.0492  21.969    9.4785  144.496 23.909  128.873 30.871  15.62325       39.04697 
1 1 1 22  -5  6  f 62.140  25.111  2.3540    5.8266  2.3540    5.8266  0.0000    0.0000  62.140  25.111  ?       ?       0.000000       25.11116 
1 1 1 22  -5  7  o 337.417 15.909  139.895   12.923  140.203   22.868  139.750   15.663  331.228 28.886  335.809 19.403  -4.580750      34.79736 
1 1 1 22  -5  8  o 146.025 16.800  26.532    5.8150  28.762    9.2848  25.093    7.4591  148.967 26.802  140.226 22.817  8.740875       35.19897 
1 1 1 22  -5  9  o 190.700 27.115  46.822    12.132  0.0000    0.0000  46.822    12.132  ?       ?       190.700 27.115  0.000000       27.11544 
1 1 1 22  -5  10 o 194.787 13.937  46.649    6.5109  46.036    9.4372  47.206    8.9945  191.410 20.754  194.315 19.433  -2.905350      28.43189 
1 1 1 22  -5  11 o 121.715 19.606  18.811    5.5655  16.453    8.4670  20.604    7.3849  111.112 30.596  125.740 25.206  -14.62852      39.64150 
1 1 1 22  -5  12 o 261.207 18.414  84.924    11.538  84.924    11.538  0.0000    0.0000  261.207 18.414  ?       ?       0.000000       18.41371 
1 1 1 22  -5  13 o 226.142 14.884  63.124    8.0810  58.464    13.381  65.800    10.139  212.529 26.665  229.572 18.448  -17.04283      32.42424 
1 1 1 22  -5  14 f 263.134 16.349  85.862    10.334  87.983    13.052  82.296    16.920  264.337 20.615  251.035 28.417  13.30202       35.10729 
1 1 1 22  -5  15 o 100.293 32.203  13.311    8.8380  0.0000    0.0000  13.311    8.8380  ?       ?       100.293 32.203  0.000000       32.20300 
1 1 1 22  -5  16 o 62.313  22.772  4.1537    4.4617  2.3697    6.4132  5.8271    6.2112  63.667  26.113  72.958  26.835  -9.290573      37.44319 
1 1 1 22  -5  17 o 109.487 19.853  15.475    5.0544  16.732    6.2444  13.088    8.6076  112.596 23.721  98.918  31.782  13.67746       39.65889 
1 1 1 22  -5  18 o 75.911  29.215  5.8415    7.5481  5.8415    7.5481  0.0000    0.0000  75.911  29.215  ?       ?       0.000000       29.21542 
1 1 1 22  -5  19 o 82.670  22.630  9.0299    4.6476  11.092    6.7227  7.1426    6.4322  91.073  27.926  77.194  27.455  13.87852       39.16158 
1 1 1 22  -4  0  o 222.125 13.004  60.345    6.9433  62.073    10.388  58.949    9.3348  223.529 19.443  218.274 17.871  5.254868       26.40785 
1 1 1 22  -4  1  o 79.348  25.531  7.7460    5.5533  17.751    12.893  5.4671    6.1533  117.513 38.972  72.675  26.713  44.83801       47.24861 
1 1 1 22  -4  2  o 134.673 27.925  23.629    8.7812  0.0000    0.0000  23.629    8.7812  ?       ?       134.673 27.925  0.000000       27.92526 
1 1 1 22  -4  3  o 313.171 15.885  120.407   11.971  115.298   16.632  125.897   17.243  303.734 22.849  317.553 22.640  -13.81906      32.16585 
1 1 1 22  -4  4  o 217.405 13.787  57.909    7.1992  45.841    10.114  70.304    10.250  190.929 22.365  238.473 17.935  -47.54410      28.66745 
1 1 1 22  -4  5  o 300.199 27.669  114.528   19.828  114.528   19.828  0.0000    0.0000  300.199 27.669  ?       ?       0.000000       27.66947 
1 1 1 22  -4  6  o 288.625 16.734  102.587   11.611  98.167    14.670  109.997   18.996  280.377 21.844  294.354 27.032  -13.97711      34.75502 
1 1 1 22  -4  7  o 55.065  21.114  2.6240    3.9320  2.2197    5.4981  3.0472    5.6255  60.398  24.398  63.323  24.976  -2.924686      34.91530 
1 1 1 22  -4  8  f 305.337 22.007  116.599   16.114  0.0000    0.0000  116.599   16.114  ?       ?       305.337 22.007  0.000000       22.00679 
1 1 1 22  -4  9  o 92.289  20.595  10.968    4.4722  14.590    6.1662  6.9482    6.4960  105.813 24.605  78.085  27.608  27.72770       36.98108 
1 1 1 22  -4  10 o 254.382 13.782  79.377    8.4326  81.560    11.874  77.157    11.977  255.910 19.363  248.562 20.131  7.348557       27.93212 
1 1 1 22  -4  11 o 170.516 26.133  37.582    10.416  37.582    10.416  0.0000    0.0000  170.516 26.133  ?       ?       0.000000       26.13261 
1 1 1 22  -4  12 o 151.848 16.656  28.758    6.0059  32.226    7.5098  22.604    10.004  159.804 19.895  129.264 32.183  30.54002       37.83549 
1 1 1 22  -4  13 o 108.242 20.463  15.075    5.1517  20.875    7.9777  10.926    6.7471  125.546 27.115  91.571  27.957  33.97520       38.94630 
1 1 1 22  -4  14 o 332.457 31.301  146.083   24.827  0.0000    0.0000  146.083   24.827  ?       ?       332.457 31.301  0.000000       31.30073 
1 1 1 22  -4  15 o 194.675 16.549  47.242    7.7044  48.976    8.8264  41.695    15.790  197.371 18.748  171.211 39.066  26.16013       43.33207 
1 1 1 22  -4  16 o 175.064 15.410  38.142    6.4465  37.354    10.930  38.562    7.9826  167.735 27.977  174.591 19.258  -6.855423      33.96427 
1 1 1 22  -4  17 o 75.752  30.009  5.1100    8.1532  5.1100    8.1532  0.0000    0.0000  75.752  30.009  ?       ?       0.000000       30.00854 
1 1 1 22  -4  18 o 190.668 14.962  45.263    6.8320  42.826    11.323  46.659    8.5671  179.542 26.955  191.983 18.721  -12.44171      32.81863 
1 1 1 22  -4  19 o 146.796 17.484  27.286    6.0748  29.372    7.8914  24.252    9.5172  150.228 22.445  132.454 30.406  17.77382       37.79326 
1 1 1 22  -3  0  f 129.440 19.888  21.128    6.0166  22.309    8.3951  19.880    8.6270  130.912 27.441  122.975 29.448  7.936638       40.25162 
1 1 1 22  -3  1  o 178.935 20.399  40.038    8.6549  0.0000    0.0000  40.038    8.6549  ?       ?       178.935 20.399  0.000000       20.39869 
1 1 1 22  -3  2  o 293.201 16.717  105.753   11.784  113.638   19.277  101.048   14.890  299.620 26.937  284.711 21.829  14.90903       34.67143 
1 1 1 22  -3  3  f 277.325 18.887  95.148    12.570  102.997   17.953  87.600    17.606  285.404 26.353  262.139 28.265  23.26434       38.64416 
1 1 1 22  -3  4  o 453.175 28.652  260.592   31.187  260.592   31.187  0.0000    0.0000  453.175 28.652  ?       ?       0.000000       28.65213 
1 1 1 22  -3  5  o 220.174 14.390  59.476    7.6071  63.398    11.312  56.238    10.279  225.342 21.035  212.378 20.293  12.96344       29.22847 
1 1 1 22  -3  6  o 80.144  25.110  8.0258    5.4021  10.145    7.5773  5.8355    7.7038  90.597  29.870  77.993  29.638  12.60343       42.07945 
1 1 1 22  -3  7  o 379.299 24.661  180.939   22.460  0.0000    0.0000  180.939   22.460  ?       ?       379.299 24.661  0.000000       24.66058 
1 1 1 22  -3  8  o 88.908  21.054  10.194    4.4490  12.377    7.0252  8.7330    5.7486  97.536  28.228  83.201  25.878  14.33495       38.29469 
1 1 1 22  -3  9  f 140.242 14.930  24.358    4.9772  27.617    6.1821  18.354    8.3913  148.748 17.552  117.654 29.578  31.09388       34.39418 
1 1 1 22  -3  10 o 257.738 14.978  81.729    9.2799  79.879    11.986  84.497    14.663  253.035 19.777  258.470 23.763  -5.434677      30.91668 
1 1 1 22  -3  11 o 156.843 21.246  31.199    7.8383  31.947    9.2602  29.307    14.721  157.258 25.245  144.573 40.545  12.68546       47.76176 
1 1 1 22  -3  12 o 146.214 15.061  26.538    5.2406  22.361    6.9156  32.171    8.0317  131.811 22.542  159.067 21.461  -27.25629      31.12421 
1 1 1 22  -3  13 o 89.830  25.164  10.581    5.6739  0.0000    0.0000  10.581    5.6739  ?       ?       89.830  25.164  0.000000       25.16411 
1 1 1 22  -3  14 o 361.041 16.010  161.346   13.920  147.296   19.374  176.341   20.014  339.913 23.758  373.190 22.316  -33.27707      32.59485 
1 1 1 22  -3  15 o 256.362 15.331  81.404    9.4454  76.559    15.594  84.212    11.871  242.182 27.137  258.959 19.122  -16.77682      33.19741 
1 1 1 22  -3  16 o 172.799 18.024  37.600    7.4089  37.600    7.4089  0.0000    0.0000  172.799 18.024  ?       ?       0.000000       18.02419 
1 1 1 22  -3  17 o 193.859 21.194  48.094    9.7578  46.375    11.805  51.802    17.337  187.210 26.890  189.364 39.214  -2.153580      47.54771 
1 1 1 22  -3  18 o 143.112 17.251  25.908    5.8401  27.951    7.5067  22.776    9.2954  146.806 21.845  128.326 30.462  18.47955       37.48506 
1 1 1 22  -3  19 o 71.257  26.311  5.6429    5.9809  0.0000    0.0000  5.6429    5.9809  ?       ?       71.257  26.311  0.000000       26.31121 
1 1 1 22  -2  0  o 216.250 20.944  58.365    10.798  0.0000    0.0000  58.365    10.798  ?       ?       216.250 20.944  0.000000       20.94421 
1 1 1 22  -2  1  f 285.612 14.741  99.946    10.130  100.740   12.301  98.275    17.857  285.745 17.921  278.502 26.893  7.242554       32.31716 
1 1 1 22  -2  2  o 209.902 12.943  53.891    6.5268  46.651    8.8668  62.454    9.6426  193.663 19.218  224.730 17.921  -31.06686      26.27695 
1 1 1 22  -2  3  o 209.072 21.143  54.626    10.525  54.626    10.525  0.0000    0.0000  209.072 21.143  ?       ?       0.000000       21.14256 
1 1 1 22  -2  4  o 232.150 13.402  65.950    7.4793  61.564    9.9735  71.586    11.306  222.830 18.712  240.072 19.679  -17.24115      27.15537 
1 1 1 22  -2  5  o 111.830 19.739  15.871    5.1344  11.838    8.2572  18.413    6.5560  96.839  31.130  119.636 23.537  -22.79709      39.02662 
1 1 1 22  -2  6  o 225.359 21.106  63.480    11.350  0.0000    0.0000  63.480    11.350  ?       ?       225.359 21.106  0.000000       21.10638 
1 1 1 22  -2  7  o 145.185 18.696  26.404    6.4013  5.7183    14.875  31.105    7.0916  95.722  39.567  157.669 19.013  -61.94709      43.89803 
1 1 1 22  -2  8  o 274.306 14.840  92.406    9.7908  84.644    14.176  99.486    13.539  259.460 22.864  282.735 19.963  -23.27545      30.35268 
1 1 1 22  -2  9  o 184.152 14.394  41.763    6.3487  41.860    9.0229  41.667    8.9345  182.421 20.862  182.055 20.694  0.3660889      29.38535 
1 1 1 22  -2  10 o 155.752 26.071  31.427    9.4570  31.427    9.4570  0.0000    0.0000  155.752 26.071  ?       ?       0.000000       26.07079 
1 1 1 22  -2  11 o 280.171 20.808  98.408    13.974  104.389   17.200  86.793    23.967  286.210 25.148  250.249 41.095  35.96045       48.17921 
1 1 1 22  -2  12 o 276.759 15.523  94.575    10.330  88.919    16.669  98.102    13.163  262.711 26.650  280.057 19.592  -17.34656      33.07685 
1 1 1 22  -2  13 o 148.756 17.313  27.755    6.1015  25.324    10.905  28.864    7.3617  135.788 33.479  150.523 20.815  -14.73480      39.42153 
1 1 1 22  -2  14 o 220.858 15.003  60.388    7.9522  52.438    10.083  73.471    12.935  203.376 20.829  240.099 22.579  -36.72319      30.71956 
1 1 1 22  -2  15 o 49.893  21.754  -0.5444   4.9282  1.0152    5.9071  -4.1154   8.9386  58.242  24.564  60.870  27.705  -2.627850      37.02684 
1 1 1 22  -2  16 o 60.804  24.425  2.6590    5.4765  2.6590    5.4765  0.0000    0.0000  60.804  24.425  ?       ?       0.000000       24.42452 
1 1 1 22  -2  17 o 261.270 18.327  85.944    11.487  87.289    16.246  84.599    16.244  257.701 26.489  253.291 26.978  4.409927       37.80837 
1 1 1 22  -2  18 o 112.506 25.739  17.054    6.8393  26.150    12.814  13.430    8.0878  133.611 37.951  99.164  30.671  34.44659       48.79542 
1 1 1 22  -1  0  o 146.098 16.846  26.514    5.8331  31.836    9.2906  23.050    7.4943  157.788 25.239  134.135 24.025  23.65224       34.84509 
1 1 1 22  -1  1  o 55.410  22.205  1.9573    4.5151  5.4143    5.9307  -2.8088   6.9636  71.882  26.257  55.644  24.970  16.23847       36.23441 
1 1 1 22  -1  2  o 222.602 14.061  60.728    7.5178  65.129    9.2777  52.315    12.829  229.823 16.838  202.454 26.913  27.36906       31.74638 
1 1 1 22  -1  3  o 239.648 17.765  70.964    10.205  74.895    14.273  66.852    14.596  243.727 24.593  229.191 26.890  14.53566       36.44032 
1 1 1 22  -1  4  o 353.532 16.130  153.497   13.731  141.925   19.081  165.924   19.774  336.626 23.629  364.656 22.572  -28.03006      32.67730 
1 1 1 22  -1  5  o 223.296 15.268  61.309    8.1814  40.994    18.570  66.203    9.1135  171.139 44.526  231.757 16.394  -60.61871      47.44801 
1 1 1 22  -1  6  o 232.229 25.468  68.437    14.045  0.0000    0.0000  68.437    14.045  ?       ?       232.229 25.468  0.000000       25.46780 
1 1 1 22  -1  7  o 253.945 14.235  79.103    8.6921  75.618    12.684  82.188    11.935  245.741 21.599  257.153 19.366  -11.41203      29.01017 
1 1 1 22  -1  8  o 314.022 17.588  121.882   13.281  121.780   20.887  121.952   17.207  308.232 28.386  311.535 23.041  -3.302795      36.56045 
1 1 1 22  -1  9  o 233.249 19.347  67.838    10.797  67.838    10.797  0.0000    0.0000  233.249 19.347  ?       ?       0.000000       19.34681 
1 1 1 22  -1  10 o 132.529 14.814  21.803    4.6588  28.366    7.9660  18.392    5.7435  148.886 22.894  120.019 20.561  28.86739       30.77159 
1 1 1 22  -1  11 o 306.184 16.664  115.990   12.271  108.531   15.523  128.418   20.037  293.465 22.072  316.521 26.463  -23.05576      34.45946 
1 1 1 22  -1  12 o 299.611 17.721  111.615   12.761  0.0000    0.0000  111.615   12.761  ?       ?       299.611 17.721  0.000000       17.72076 
1 1 1 22  -1  13 o 331.556 15.797  136.016   12.608  148.186   15.396  111.241   21.968  344.511 18.580  289.036 32.018  55.47549       37.01862 
1 1 1 22  -1  14 o 188.112 14.887  43.888    6.7057  46.546    11.446  42.498    8.2744  188.983 25.757  183.593 18.940  5.390472       31.97093 
1 1 1 22  -1  15 o 141.301 21.546  25.730    7.1179  25.730    7.1179  0.0000    0.0000  141.301 21.546  ?       ?       0.000000       21.54619 
1 1 1 22  -1  16 o 254.828 15.990  80.871    9.7879  87.985    15.924  76.550    12.409  259.725 25.733  245.094 21.179  14.63147       33.32780 
1 1 1 22  -1  17 o 58.350  21.851  3.4552    4.1527  6.0161    5.8678  0.8855    5.8778  72.266  26.159  57.468  24.382  14.79843       35.76014 
1 1 1 22  -1  18 o 128.989 28.398  22.752    8.6034  0.0000    0.0000  22.752    8.6034  ?       ?       128.989 28.398  0.000000       28.39761 
1 1 1 22  0   0  o 663.915 26.834  555.137   42.921  514.990   74.961  574.720   52.353  606.535 51.684  669.105 32.506  -62.57037      61.05616 
1 1 1 22  0   1  o 350.007 20.204  151.853   17.000  149.219   19.418  160.499   35.180  345.403 23.424  344.582 43.238  0.8200684      49.17511 
1 1 1 22  0   2  o 215.464 24.476  58.662    12.507  58.662    12.507  0.0000    0.0000  215.464 24.476  ?       ?       0.000000       24.47624 
1 1 1 22  0   3  o 253.366 15.765  78.922    9.5955  68.533    14.755  86.536    12.632  232.031 26.833  263.941 19.971  -31.91081      33.44930 
1 1 1 22  0   4  o 379.781 16.999  177.482   15.547  181.145   21.822  173.707   22.154  380.202 23.894  371.746 24.827  8.455994       34.45776 
1 1 1 22  0   5  o 132.940 23.497  22.648    7.2657  0.0000    0.0000  22.648    7.2657  ?       ?       132.940 23.497  0.000000       23.49742 
1 1 1 22  0   6  o 449.264 19.052  249.731   20.618  254.026   24.906  240.376   36.754  450.647 22.968  427.749 35.922  22.89841       42.63663 
1 1 1 22  0   7  o 131.658 15.226  21.515    4.7506  20.958    8.0935  21.809    5.8678  126.458 27.310  131.580 19.023  -5.122124      33.28235 
1 1 1 22  0   8  o 161.887 18.148  32.736    6.9711  32.736    6.9711  0.0000    0.0000  161.887 18.148  ?       ?       0.000000       18.14840 
1 1 1 22  0   9  o 138.396 12.535  23.571    4.1427  25.674    6.6134  22.213    5.3147  142.585 19.741  133.269 16.898  9.315140       25.98529 
1 1 1 22  0   10 o 140.026 14.347  24.285    4.7814  28.023    6.0702  18.175    7.7612  149.770 17.094  117.038 27.869  32.73116       32.69390 
1 1 1 22  0   11 o 105.671 20.214  14.358    4.9690  0.0000    0.0000  14.358    4.9690  ?       ?       105.671 20.214  0.000000       20.21371 
1 1 1 22  0   12 o 158.362 12.677  30.892    4.8062  35.727    5.8970  21.326    8.2950  169.868 14.518  126.435 27.922  43.43327       31.47087 
1 1 1 22  0   13 o 42.544  18.538  -0.4863   3.5744  6.9586    7.1426  -2.9737   4.1286  78.692  28.804  39.993  18.435  38.69854       34.19831 
1 1 1 22  0   14 o 163.250 26.808  35.178    10.199  35.178    10.199  0.0000    0.0000  163.250 26.808  ?       ?       0.000000       26.80789 
1 1 1 22  0   15 o 95.729  21.344  12.010    4.8069  10.134    7.8657  13.129    6.0728  89.156  30.445  99.125  25.296  -9.969154      39.58240 
1 1 1 22  0   16 o 81.100  22.822  8.6678    4.6557  10.670    7.5236  7.4254    5.9268  90.152  29.766  77.309  26.427  12.84300       39.80437 
1 1 1 22  0   17 f 81.742  28.732  8.2904    7.0281  0.0000    0.0000  8.2904    7.0281  ?       ?       81.742  28.732  0.000000       28.73224 
1 1 1 22  0   18 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  1   0  o 150.089 14.860  27.805    5.3141  23.101    7.6839  32.118    7.3572  134.038 24.653  160.251 19.412  -26.21326      31.37839 
1 1 1 22  1   1  o 425.871 26.980  229.186   27.597  229.186   27.597  0.0000    0.0000  425.871 26.980  ?       ?       0.000000       26.98015 
1 1 1 22  1   2  o 401.965 17.548  199.000   16.988  215.384   24.143  182.931   23.909  414.537 24.229  380.754 26.169  33.78311       35.66378 
1 1 1 22  1   3  o 212.493 13.720  55.350    7.0008  57.261    8.4791  51.259    12.409  215.442 16.426  200.415 26.279  15.02631       30.99013 
1 1 1 22  1   4  o 390.503 25.350  192.135   23.770  0.0000    0.0000  192.135   23.770  ?       ?       390.503 25.350  0.000000       25.35012 
1 1 1 22  1   5  o 332.041 14.149  135.029   11.316  138.377   14.756  130.247   17.633  334.518 18.341  322.427 22.799  12.09167       29.26062 
1 1 1 22  1   6  o 266.696 13.939  87.193    8.9438  78.610    15.507  91.471    10.948  248.382 26.256  272.270 16.737  -23.88828      31.13696 
1 1 1 22  1   7  o 364.269 23.016  166.637   20.137  166.637   20.137  0.0000    0.0000  364.269 23.016  ?       ?       0.000000       23.01553 
1 1 1 22  1   8  o 283.034 14.497  98.418    9.8732  98.772    14.045  98.071    13.882  280.955 20.856  280.033 20.679  0.9215698      29.36972 
1 1 1 22  1   9  o 167.812 12.474  34.580    5.0177  36.645    6.9147  32.283    7.2925  171.594 16.911  160.240 19.235  11.35365       25.61154 
1 1 1 22  1   10 o 310.944 21.628  121.669   16.135  0.0000    0.0000  121.669   16.135  ?       ?       310.944 21.628  0.000000       21.62790 
1 1 1 22  1   11 o 215.554 13.782  57.233    7.1344  57.460    8.8887  56.823    11.961  214.762 17.290  210.628 23.947  4.133499       29.53599 
1 1 1 22  1   12 o 430.333 18.972  231.454   19.662  241.062   34.954  227.006   23.782  423.004 34.528  422.429 23.410  0.5745544      41.71591 
1 1 1 22  1   13 o 169.046 23.177  36.882    9.2103  36.882    9.2103  0.0000    0.0000  169.046 23.177  ?       ?       0.000000       23.17739 
1 1 1 22  1   14 o 112.611 14.015  15.845    3.7280  17.864    4.5757  11.859    6.4294  118.983 16.362  94.224  26.922  24.75965       31.50443 
1 1 1 22  1   15 o 219.544 14.663  59.818    7.7275  62.739    12.149  57.833    10.014  220.500 23.167  213.564 19.643  6.936172       30.37380 
1 1 1 22  1   16 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  1   17 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  2   0  o 192.384 19.949  46.209    9.1312  46.209    9.1312  0.0000    0.0000  192.384 19.949  ?       ?       0.000000       19.94896 
1 1 1 22  2   1  o 290.941 13.329  103.497   9.3376  102.945   12.299  104.249   14.346  288.755 17.729  289.439 20.667  -0.6835022     27.22907 
1 1 1 22  2   2  o 300.929 16.233  111.401   11.750  112.209   15.059  110.144   18.785  300.187 20.910  294.598 26.701  5.588654       33.91458 
1 1 1 22  2   3  o 183.199 19.329  41.889    8.4202  0.0000    0.0000  41.889    8.4202  ?       ?       183.199 19.329  0.000000       19.32891 
1 1 1 22  2   4  o 253.465 13.639  78.701    8.3152  75.677    11.677  81.811    11.844  246.555 19.783  256.609 19.258  -10.05342      27.60886 
1 1 1 22  2   5  o 172.056 13.553  36.387    5.5844  37.583    9.4578  35.747    6.9194  171.946 23.389  169.624 17.131  2.322952       28.99180 
1 1 1 22  2   6  o 89.808  24.937  10.469    5.5984  10.469    5.5984  0.0000    0.0000  89.808  24.937  ?       ?       0.000000       24.93652 
1 1 1 22  2   7  o 267.248 13.740  87.612    8.8352  85.842    12.335  89.478    12.661  262.371 19.615  267.852 19.718  -5.481689      27.81266 
1 1 1 22  2   8  o 157.394 11.932  30.394    4.5004  30.171    5.8450  30.720    7.0528  155.888 15.746  156.322 19.083  -0.4341888     24.74080 
1 1 1 22  2   9  o 60.413  22.696  3.5462    4.4879  0.0000    0.0000  3.5462    4.4879  ?       ?       60.413  22.696  0.000000       22.69642 
1 1 1 22  2   10 o 191.070 12.635  44.859    5.7955  41.642    7.8954  48.617    8.5338  182.341 18.177  197.165 18.131  -14.82445      25.67377 
1 1 1 22  2   11 o 157.876 14.295  30.886    5.3895  32.461    7.0822  28.719    8.3073  160.484 18.625  148.807 23.935  11.67609       30.32764 
1 1 1 22  2   12 o 255.532 24.563  84.099    14.967  84.099    14.967  0.0000    0.0000  255.532 24.563  ?       ?       0.000000       24.56267 
1 1 1 22  2   13 o 201.201 12.323  49.808    5.9569  53.486    8.1349  45.556    8.7471  207.046 16.409  189.763 19.364  17.28345       25.38124 
1 1 1 22  2   14 o 197.089 25.763  50.927    11.965  52.913    16.645  48.804    17.212  193.342 37.008  183.204 40.037  10.13802       54.52097 
1 1 1 22  2   15 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  2   16 o 243.624 16.192  74.271    9.4696  65.527    13.455  82.854    13.330  223.105 25.434  253.701 21.980  -30.59633      33.61554 
1 1 1 22  2   17 o 145.688 13.990  26.479    4.8603  25.855    5.8335  27.896    8.7889  142.753 17.278  144.138 26.222  -1.384537      31.40255 
1 1 1 22  3   0  f 128.095 13.764  20.264    4.1898  16.853    5.3903  25.471    6.6594  115.150 20.122  142.219 19.942  -27.06901      28.32981 
1 1 1 22  3   1  o 73.273  19.871  6.8637    3.6032  3.6814    5.2358  9.7267    4.9662  63.846  24.393  86.781  23.240  -22.93543      33.69153 
1 1 1 22  3   2  o 242.266 19.422  72.995    11.265  0.0000    0.0000  72.995    11.265  ?       ?       242.266 19.422  0.000000       19.42209 
1 1 1 22  3   3  o 221.926 15.013  60.595    7.9964  67.645    18.651  59.007    8.8511  225.566 35.415  218.432 16.916  7.134415       39.24731 
1 1 1 22  3   4  o 218.343 11.752  58.248    6.1722  43.788    8.9764  71.216    8.5007  186.898 20.215  240.712 14.698  -53.81371      24.99361 
1 1 1 22  3   5  o 335.904 28.071  144.521   22.556  144.521   22.556  0.0000    0.0000  335.904 28.071  ?       ?       0.000000       28.07076 
1 1 1 22  3   6  f 36.217  16.489  -1.8987   3.1685  -1.7667   3.5663  -2.3934   6.9038  39.262  17.722  55.850  24.977  -16.58820      30.62554 
1 1 1 22  3   7  o 37.874  16.493  -0.4426   2.8256  1.5305    3.5068  -4.0944   4.7708  48.849  19.571  41.831  19.467  7.017685       27.60421 
1 1 1 22  3   8  o 126.189 21.149  20.389    6.2152  0.0000    0.0000  20.389    6.2152  ?       ?       126.189 21.149  0.000000       21.14854 
1 1 1 22  3   9  o 139.073 13.987  23.963    4.6326  19.777    5.8152  31.235    7.6641  124.479 20.030  156.797 20.755  -32.31799      28.84402 
1 1 1 22  3   10 o 62.680  19.870  4.8662    3.3732  5.0350    4.4119  4.6287    5.2334  65.742  22.787  66.493  24.601  -0.7516556     33.53341 
1 1 1 22  3   11 o 318.748 14.671  125.462   11.260  117.516   20.046  129.124   13.609  299.747 28.026  321.813 17.583  -22.06528      33.08537 
1 1 1 22  3   12 o 213.777 23.003  58.709    11.685  58.709    11.685  0.0000    0.0000  213.777 23.003  ?       ?       0.000000       23.00251 
1 1 1 22  3   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  3   14 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  3   15 o 183.844 14.198  42.047    6.2531  32.945    9.3231  49.489    8.4305  157.517 25.378  197.906 17.836  -40.38937      31.01907 
1 1 1 22  3   16 o 82.240  19.732  8.8905    3.8674  8.4986    5.4962  9.2748    5.4429  80.471  25.344  83.504  25.029  -3.033058      35.62027 
1 1 1 22  4   0  o 199.820 11.402  48.762    5.4774  56.171    8.1653  42.700    7.3857  213.373 15.967  185.696 16.651  27.67737       23.06919 
1 1 1 22  4   1  o 200.733 19.489  50.292    9.3258  0.0000    0.0000  50.292    9.3258  ?       ?       200.733 19.489  0.000000       19.48862 
1 1 1 22  4   2  o 304.929 14.612  114.108   10.726  116.135   18.484  113.078   13.170  302.649 25.535  302.220 18.133  0.4289856      31.31881 
1 1 1 22  4   3  o 134.482 13.266  22.302    4.2509  20.383    5.5151  25.111    6.6723  127.222 18.498  140.960 20.181  -13.73803      27.37613 
1 1 1 22  4   4  f 54.210  19.267  3.1825    3.1675  2.0507    4.1544  4.7539    4.8952  53.890  21.397  66.317  23.908  -12.42685      32.08478 
1 1 1 22  4   5  o 193.404 15.931  46.292    7.3725  46.292    7.3725  0.0000    0.0000  193.404 15.931  ?       ?       0.000000       15.93054 
1 1 1 22  4   6  o 172.206 10.947  36.269    4.5275  37.022    5.2573  34.106    8.9070  173.623 12.629  163.301 23.248  10.32234       26.45691 
1 1 1 22  4   7  o 222.525 13.902  60.933    7.4311  60.762    17.308  60.972    8.2280  212.081 35.025  222.106 15.441  -10.02469      38.27775 
1 1 1 22  4   8  o 62.372  18.613  4.9053    3.0151  3.5559    4.5013  6.0035    4.0607  60.418  22.723  69.275  21.780  -8.856758      31.47566 
1 1 1 22  4   9  o 407.419 16.846  205.871   16.534  185.953   22.769  228.093   24.050  381.215 24.875  423.507 23.615  -42.29208      34.29961 
1 1 1 22  4   10 o 144.920 16.071  26.279    5.5284  24.320    7.6423  28.430    8.0072  136.448 24.079  148.173 23.140  -11.72534      33.39545 
1 1 1 22  4   11 o 105.158 32.406  15.040    9.0389  15.040    9.0389  0.0000    0.0000  105.158 32.406  ?       ?       0.000000       32.40638 
1 1 1 22  4   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  4   13 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  4   14 o 205.423 13.759  52.347    6.7841  48.267    9.3584  56.865    9.8487  194.205 20.257  211.346 19.523  -17.14078      28.13361 
1 1 1 22  4   15 o 140.992 12.868  24.695    4.3318  23.337    5.3597  27.253    7.3560  135.724 16.709  144.630 21.739  -8.905899      27.41869 
1 1 1 22  5   0  o 56.505  22.648  2.0953    4.6978  0.0000    0.0000  2.0953    4.6978  ?       ?       56.505  22.648  0.000000       22.64770 
1 1 1 22  5   1  f 49.184  18.061  2.4179    2.8118  6.0541    3.9499  -1.3180   4.0037  69.584  21.419  43.156  19.178  26.42775       28.74991 
1 1 1 22  5   2  o 94.800  16.031  11.334    3.5384  12.860    5.3843  10.173    4.6944  99.497  22.892  88.584  22.040  10.91272       31.77727 
1 1 1 22  5   3  o 186.568 13.566  42.799    6.0685  37.107    8.9778  47.588    8.2347  170.965 22.281  195.595 17.627  -24.63033      28.41054 
1 1 1 22  5   4  o 238.333 13.862  69.789    7.9415  69.789    7.9415  0.0000    0.0000  238.333 13.862  ?       ?       0.000000       13.86164 
1 1 1 22  5   5  o 297.699 13.766  108.795   9.8667  108.953   11.616  108.386   18.695  296.940 16.266  290.423 26.971  6.516937       31.49631 
1 1 1 22  5   6  o 391.479 18.700  190.721   17.623  190.916   40.613  190.676   19.560  364.144 47.315  390.019 20.849  -25.87531      51.70452 
1 1 1 22  5   7  o 188.745 13.928  43.951    6.3018  34.680    10.624  48.984    7.8273  162.129 28.165  198.480 16.483  -36.35178      32.63395 
1 1 1 22  5   8  o 335.564 15.224  139.086   12.301  141.330   14.535  133.423   23.090  336.788 17.941  318.112 30.436  18.67657       35.33067 
1 1 1 22  5   9  f 279.718 14.741  96.705    9.9196  98.773    12.201  92.672    17.038  281.067 18.076  266.790 26.815  14.27655       32.33886 
1 1 1 22  5   10 o 39.437  17.388  -0.7844   3.2286  -0.7844   3.2286  0.0000    0.0000  39.437  17.388  ?       ?       0.000000       17.38817 
1 1 1 22  5   11 o 51.288  20.083  2.1296    3.6144  1.0678    5.2595  3.0797    4.9755  55.440  23.268  60.163  23.561  -4.723675      33.11415 
1 1 1 22  5   12 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  5   13 o 90.853  25.722  11.106    5.8959  0.0000    0.0000  11.106    5.8959  ?       ?       90.853  25.722  0.000000       25.72231 
1 1 1 22  5   14 o 76.393  19.423  7.6602    3.5896  7.4892    4.1999  8.1239    6.9146  75.493  21.819  80.810  28.491  -5.316055      35.88612 
1 1 1 22  5   15 o 313.766 15.816  123.007   11.942  117.709   14.799  132.900   20.221  303.616 20.306  316.547 26.709  -12.93173      33.55162 
1 1 1 22  6   0  o 274.027 26.538  96.047    17.337  0.0000    0.0000  96.047    17.337  ?       ?       274.027 26.538  0.000000       26.53778 
1 1 1 22  6   1  o 214.941 12.019  56.538    6.2120  54.629    8.0009  59.434    9.8566  210.204 15.883  218.263 18.891  -8.058228      24.68115 
1 1 1 22  6   2  o 183.532 12.678  41.346    5.5831  44.172    7.1292  36.863    8.9781  188.893 15.777  170.252 22.385  18.64124       27.38594 
1 1 1 22  6   3  o 326.227 16.679  131.580   13.093  131.580   13.093  0.0000    0.0000  326.227 16.679  ?       ?       0.000000       16.67889 
1 1 1 22  6   4  o 135.375 12.414  22.578    4.0123  23.491    4.9038  20.730    6.9784  137.479 15.019  126.382 23.743  11.09706       28.09427 
1 1 1 22  6   5  o 51.140  17.397  3.0161    2.5679  5.6577    3.6302  0.3706    3.6329  67.051  20.514  45.537  19.238  21.51321       28.12329 
1 1 1 22  6   6  o 365.011 19.803  166.858   17.385  0.0000    0.0000  166.858   17.385  ?       ?       365.011 19.803  0.000000       19.80253 
1 1 1 22  6   7  o 53.775  17.806  3.4467    2.6917  5.2053    3.5637  1.1107    4.1072  64.642  20.414  50.321  20.794  14.32135       29.14027 
1 1 1 22  6   8  o 228.313 12.292  64.043    6.7504  67.958    9.0352  59.096    10.156  233.768 16.108  216.363 19.657  17.40518       25.41364 
1 1 1 22  6   9  o 250.662 14.241  77.683    8.5827  77.683    8.5827  0.0000    0.0000  250.662 14.241  ?       ?       0.000000       14.24117 
1 1 1 22  6   10 o 96.419  18.219  11.970    4.0855  2.0479    8.3659  15.078    4.6818  69.407  29.251  108.391 18.558  -38.98384      34.64114 
1 1 1 22  6   11 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  6   12 o 121.768 25.829  19.971    7.3576  0.0000    0.0000  19.971    7.3576  ?       ?       121.768 25.829  0.000000       25.82918 
1 1 1 22  6   13 o 62.870  18.110  5.0969    2.8980  4.0310    3.5195  7.3414    5.1070  58.609  20.351  75.531  24.499  -16.92236      31.84916 
1 1 1 22  6   14 o 133.625 15.018  22.446    4.7611  23.284    5.7534  20.628    8.4803  134.947 18.117  121.893 29.201  13.05446       34.36467 
1 1 1 22  7   0  o 281.538 14.066  97.390    9.5302  89.790    12.233  109.125   15.201  268.358 19.004  294.684 21.515  -26.32660      28.70647 
1 1 1 22  7   1  o 180.337 11.083  39.786    4.8020  40.572    5.4454  37.034    10.184  181.797 12.483  169.142 25.751  12.65533       28.61715 
1 1 1 22  7   2  o 110.122 14.045  15.101    3.6492  15.101    3.6492  0.0000    0.0000  110.122 14.045  ?       ?       0.000000       14.04522 
1 1 1 22  7   3  o 177.722 13.268  38.896    5.6519  38.624    6.0326  40.857    16.166  176.827 14.252  170.008 40.051  6.818802       42.51104 
1 1 1 22  7   4  o 90.317  13.263  10.200    2.8059  10.317    3.9641  10.083    3.9721  89.470  18.943  88.383  19.169  1.087532       26.94936 
1 1 1 22  7   5  o 135.454 15.574  22.915    5.0006  0.0000    0.0000  22.915    5.0006  ?       ?       135.454 15.574  0.000000       15.57446 
1 1 1 22  7   6  o 81.738  15.522  8.5074    2.9511  3.1376    3.7224  17.593    4.8418  55.821  20.730  117.821 17.557  -61.99959      27.16609 
1 1 1 22  7   7  o 116.026 14.026  16.799    3.8493  17.865    4.7310  14.712    6.6210  118.841 16.971  104.838 26.227  14.00399       31.23895 
1 1 1 22  7   8  o 138.458 13.986  23.845    4.6112  23.845    4.6112  0.0000    0.0000  138.458 13.986  ?       ?       0.000000       13.98626 
1 1 1 22  7   9  o 123.171 11.339  18.723    3.3341  20.803    3.8188  12.054    6.8377  129.632 12.351  94.731  27.970  34.90096       30.57609 
1 1 1 22  7   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  7   11 f 143.081 23.014  26.865    7.6802  0.0000    0.0000  26.865    7.6802  ?       ?       143.081 23.014  0.000000       23.01409 
1 1 1 22  7   12 o 198.599 14.948  49.247    7.1147  47.516    8.9916  52.145    11.635  192.800 19.589  198.891 24.767  -6.090897      31.57712 
1 1 1 22  7   13 o 173.866 14.299  37.715    5.9489  36.952    7.4761  39.033    9.8221  170.266 18.483  171.866 24.353  -1.600479      30.57312 
1 1 1 22  8   0  o 72.017  17.620  6.6722    3.0381  8.0721    4.3460  5.3342    4.2486  78.972  21.987  66.714  22.378  12.25793       31.37183 
1 1 1 22  8   1  o 81.938  20.333  8.7111    4.0032  8.7111    4.0032  0.0000    0.0000  81.938  20.333  ?       ?       0.000000       20.33334 
1 1 1 22  8   2  o 251.069 14.759  77.809    8.9068  77.226    9.8953  80.297    20.443  249.430 16.526  242.672 35.982  6.757782       39.59528 
1 1 1 22  8   3  o 241.022 12.283  71.268    7.1240  62.225    11.148  77.509    9.2616  221.704 21.082  250.251 15.404  -28.54745      26.10995 
1 1 1 22  8   4  o 236.794 17.636  70.037    10.010  0.0000    0.0000  70.037    10.010  ?       ?       236.794 17.636  0.000000       17.63581 
1 1 1 22  8   5  o 130.376 11.959  20.977    3.7222  19.063    5.1415  23.085    5.3957  122.566 17.904  135.432 16.867  -12.86696      24.59755 
1 1 1 22  8   6  o 180.363 11.002  39.906    4.7678  42.138    5.4066  32.102    10.111  185.029 12.171  154.975 28.058  30.05386       30.58381 
1 1 1 22  8   7  o 186.316 18.384  43.809    8.1619  43.809    8.1619  0.0000    0.0000  186.316 18.384  ?       ?       0.000000       18.38447 
1 1 1 22  8   8  o 124.800 14.597  19.494    4.3150  19.966    5.3541  18.617    7.2888  125.116 18.264  117.653 26.320  7.463043       32.03618 
1 1 1 22  8   9  o 73.031  24.127  6.7102    4.9427  5.8687    7.2420  7.4440    6.7626  75.057  28.685  78.716  28.134  -3.658203      40.17889 
1 1 1 22  8   10 x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  8   11 o 116.447 14.821  17.086    4.0723  17.299    4.8622  16.585    7.4532  116.101 17.923  109.647 28.046  6.454208       33.28415 
1 1 1 22  8   12 o 263.526 13.381  86.054    8.4855  73.305    13.149  95.154    11.108  237.042 23.276  275.123 16.804  -38.08046      28.70806 
1 1 1 22  9   0  o 124.390 19.539  19.740    5.6746  19.740    5.6746  0.0000    0.0000  124.390 19.539  ?       ?       0.000000       19.53934 
1 1 1 22  9   1  f 315.275 15.672  123.022   11.891  131.630   19.001  117.480   15.246  320.368 24.758  305.218 20.815  15.15060       32.34591 
1 1 1 22  9   2  o 125.140 10.957  19.263    3.2769  19.617    4.1921  18.707    5.2544  125.547 14.072  121.248 18.538  4.298828       23.27430 
1 1 1 22  9   3  o 141.888 17.542  25.389    5.8813  0.0000    0.0000  25.389    5.8813  ?       ?       141.888 17.542  0.000000       17.54221 
1 1 1 22  9   4  o 270.997 13.130  90.440    8.5647  94.588    11.435  85.140    12.926  275.179 17.300  259.060 20.844  16.11926       27.08763 
1 1 1 22  9   5  o 110.212 12.550  15.093    3.2799  16.064    3.7890  12.191    6.5510  113.320 14.158  95.328  27.155  17.99249       30.62447 
1 1 1 22  9   6  o 175.835 12.499  38.151    5.2712  38.151    5.2712  0.0000    0.0000  175.835 12.499  ?       ?       0.000000       12.49878 
1 1 1 22  9   7  o 91.193  13.527  10.457    2.8880  9.0725    4.0937  11.830    4.0750  83.113  20.525  95.716  18.301  -12.60323      27.49942 
1 1 1 22  9   8  o 272.444 14.152  92.007    9.2766  78.349    11.254  120.965   16.386  248.815 18.875  306.780 22.276  -57.96548      29.19747 
1 1 1 22  9   9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  9   10 o 72.951  20.522  6.9879    3.7654  10.665    4.3333  -4.3463   7.6082  89.886  20.433  54.516  25.092  35.36972       32.35884 
1 1 1 22  9   11 o 65.833  16.692  5.6335    2.6563  5.8257    2.8676  4.4709    7.0518  66.868  17.546  70.265  27.885  -3.397461      32.94598 
1 1 1 22  10  0  o 212.476 14.157  55.816    7.2206  58.547    8.5272  48.897    13.574  216.764 16.417  190.895 30.477  25.86867       34.61708 
1 1 1 22  10  1  o 191.726 16.025  45.827    7.3495  47.075    9.1114  43.504    12.435  192.731 19.866  180.194 29.611  12.53636       35.65748 
1 1 1 22  10  2  o 79.970  25.705  8.1929    5.6302  0.0000    0.0000  8.1929    5.6302  ?       ?       79.970  25.705  0.000000       25.70533 
1 1 1 22  10  3  o 113.846 14.901  16.273    3.9973  17.393    4.8384  13.865    7.0945  116.884 17.699  101.217 28.059  15.66700       33.17492 
1 1 1 22  10  4  f 254.647 12.891  79.922    7.8993  78.880    8.9688  83.525    16.680  252.157 14.798  251.137 27.985  1.019379       31.65680 
1 1 1 22  10  5  o 47.738  17.758  2.2588    2.7338  2.7094    2.7761  -12.1830  15.716  50.088  18.011  72.706  34.308  -22.61837      38.74821 
1 1 1 22  10  6  o 51.757  18.047  3.0554    2.7694  1.2882    3.4816  6.0995    4.5695  47.452  19.325  69.938  23.202  -22.48595      30.19525 
1 1 1 22  10  7  o 291.634 14.838  105.768   10.412  93.262    15.459  116.152   14.087  267.386 24.210  302.567 19.387  -35.18152      31.01565 
1 1 1 22  10  8  o 81.047  29.132  8.0685    7.2619  0.0000    0.0000  8.0685    7.2619  ?       ?       81.047  29.132  0.000000       29.13167 
1 1 1 22  10  9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 22  10  10 o 180.477 15.372  40.856    6.6341  36.361    7.8949  51.657    12.238  168.104 19.835  196.377 26.487  -28.27267      33.09041 
1 1 1 22  11  0  o 242.549 14.858  72.978    8.6585  71.014    10.404  77.405    15.617  237.624 18.276  242.515 27.138  -4.890991      32.71783 
1 1 1 22  11  1  o 69.318  27.098  4.3960    6.5711  0.0000    0.0000  4.3960    6.5711  ?       ?       69.318  27.098  0.000000       27.09751 
1 1 1 22  11  2  o 66.829  18.180  5.7790    3.0105  5.9654    3.0336  -6.3320   24.452  67.852  18.161  96.647  44.661  -28.79552      48.21269 
1 1 1 22  11  3  f 175.463 12.574  38.030    5.2913  37.126    6.2216  40.392    10.059  172.496 15.092  175.636 24.379  -3.139374      28.67174 
1 1 1 22  11  4  o 147.132 13.740  26.938    4.8241  26.319    5.5038  28.991    10.021  144.645 16.030  145.522 29.535  -0.8775787     33.60426 
1 1 1 22  11  5  o 89.664  16.045  10.290    3.3458  10.290    3.3458  0.0000    0.0000  89.664  16.045  ?       ?       0.000000       16.04531 
1 1 1 22  11  6  o 207.079 14.130  53.352    7.0217  47.522    9.3579  60.864    10.622  192.265 20.475  217.827 20.437  -25.56250      28.92955 
1 1 1 22  11  7  o 264.906 34.134  98.908    21.323  0.0000    0.0000  98.908    21.323  ?       ?       264.906 34.134  0.000000       34.13404 
1 1 1 22  11  8  o 96.731  19.220  12.234    4.3303  11.514    5.1555  13.958    7.9791  92.566  23.135  100.068 30.373  -7.502701      38.18069 
1 1 1 22  12  0  f 316.753 21.245  127.997   16.152  165.962   31.308  114.227   18.855  340.963 38.719  294.538 26.810  46.42517       47.09467 
1 1 1 22  12  1  o 126.215 13.111  19.821    3.9370  21.905    5.0021  16.428    6.3824  131.818 16.048  110.853 24.501  20.96501       29.28907 
1 1 1 22  12  2  o 64.076  19.699  5.2279    3.3424  6.8715    3.8727  0.4283    6.6178  72.585  20.943  59.354  25.543  13.23066       33.03145 
1 1 1 22  12  3  o 254.470 20.083  82.565    12.238  88.509    18.418  77.865    16.376  255.057 30.515  240.576 28.765  14.48094       41.93537 
1 1 1 22  12  4  o 345.573 26.737  158.446   22.134  158.446   22.134  0.0000    0.0000  345.573 26.737  ?       ?       0.000000       26.73750 
1 1 1 22  12  5  o 511.432 22.449  337.991   27.651  327.545   37.436  350.532   41.018  487.292 31.999  499.759 34.203  -12.46741      46.83743 
1 1 1 22  12  6  o 271.616 24.203  96.883    15.705  85.380    23.222  106.579   21.320  236.941 42.141  276.333 32.583  -39.39220      53.26831 
1 1 1 22  12  7  o 385.116 26.225  196.976   24.238  182.182   37.541  207.551   31.740  338.672 47.194  382.653 34.735  -43.98157      58.59841 
1 1 1 22  13  0  o 165.323 18.038  34.701    7.0827  29.649    9.3319  41.565    10.878  148.253 27.070  176.570 26.321  -28.31709      37.75629 
1 1 1 22  13  1  f 123.326 14.224  19.070    4.1576  18.155    5.8101  20.029    5.9518  117.726 21.223  124.051 20.595  -6.325600      29.57310 
1 1 1 22  13  2  o 126.751 12.327  19.965    3.7246  16.932    4.4741  26.815    6.7227  115.282 16.549  144.130 19.846  -28.84731      25.84096 
1 1 1 22  13  3  o 68.425  20.896  6.0642    3.7690  6.0642    3.7690  0.0000    0.0000  68.425  20.896  ?       ?       0.000000       20.89637 
1 1 1 22  13  4  o 156.828 12.743  30.553    4.7833  33.246    7.0188  28.217    6.5362  161.289 18.351  148.307 18.668  12.98207       26.17724 
1 1 1 22  13  5  o 306.841 26.136  125.333   19.177  123.006   28.321  127.303   26.060  283.695 42.671  295.737 37.330  -12.04111      56.69469 
1 1 1 22  14  0  f 145.879 15.899  26.875    5.5091  32.051    6.6336  15.368    9.8898  158.693 17.611  104.152 34.114  54.54056       38.39168 
1 1 1 22  14  1  o 165.559 14.435  34.298    5.7120  36.409    6.6985  28.671    10.935  169.690 16.561  141.529 32.667  28.16084       36.62489 
1 1 1 22  14  2  o 183.383 17.208  42.638    7.5293  42.638    7.5293  0.0000    0.0000  183.383 17.208  ?       ?       0.000000       17.20756 
1 1 1 22  14  3  o 96.934  14.292  11.902    3.2443  10.902    3.7711  14.752    6.3644  91.604  17.692  103.848 25.560  -12.24410      31.08635 
1 1 1 22  15  0  o 164.782 14.185  33.972    5.5884  40.879    8.4283  28.553    7.4654  177.967 19.960  147.593 21.590  30.37326       29.40255 
1 1 1 22  15  1  o 140.208 15.516  24.834    5.1643  24.834    5.1643  0.0000    0.0000  140.208 15.516  ?       ?       0.000000       15.51605 
1 1 1 23  -14 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 8  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 9  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -14 10 o 221.844 15.612  61.082    8.3082  60.236    11.241  62.099    12.333  217.573 21.690  219.930 23.597  -2.356598      32.05086 
1 1 1 23  -14 11 o 60.331  24.567  2.2343    5.6259  -1.0794   8.3038  5.0461    7.6490  63.478  27.941  74.573  29.211  -11.09471      40.42236 
1 1 1 23  -13 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -13 6  o 124.789 27.915  20.854    8.1990  22.078    9.8753  18.139    14.710  126.861 32.195  116.468 41.508  10.39252       52.53045 
1 1 1 23  -13 7  o 212.680 16.565  56.322    8.4386  52.850    12.022  59.694    11.848  202.019 25.195  215.986 23.079  -13.96623      34.16768 
1 1 1 23  -13 8  o 149.873 27.733  29.816    9.6650  0.0000    0.0000  29.816    9.6650  ?       ?       149.873 27.733  0.000000       27.73272 
1 1 1 23  -13 9  o 85.413  28.966  9.1247    7.1185  20.684    11.827  2.5581    8.9141  121.666 36.988  72.640  30.376  49.02584       47.86295 
1 1 1 23  -13 10 o 251.953 15.015  78.547    9.0919  84.173    12.339  71.864    13.449  258.497 19.925  236.599 23.871  21.89801       31.09350 
1 1 1 23  -13 11 o 159.734 20.285  32.475    7.6464  39.047    9.7865  22.175    12.252  173.709 23.974  125.385 37.544  48.32432       44.54607 
1 1 1 23  -13 12 o 159.634 27.621  33.793    10.260  33.793    10.260  0.0000    0.0000  159.634 27.621  ?       ?       0.000000       27.62077 
1 1 1 23  -13 13 o 125.470 24.620  20.729    7.1912  18.139    9.0732  25.105    11.793  114.993 31.675  133.506 35.841  -18.51303      47.83167 
1 1 1 23  -12 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -12 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -12 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -12 3  o 259.744 15.141  83.396    9.4537  73.968    14.727  90.004    12.329  239.231 25.911  268.008 19.182  -28.77669      32.23904 
1 1 1 23  -12 4  o 90.902  27.490  10.821    6.5447  14.451    9.6130  7.6840    8.9354  104.293 33.595  84.755  31.985  19.53738       46.38599 
1 1 1 23  -12 5  o 387.922 23.571  191.246   21.971  191.246   21.971  0.0000    0.0000  387.922 23.571  ?       ?       0.000000       23.57145 
1 1 1 23  -12 6  o 300.698 21.707  114.249   15.653  110.720   18.272  123.976   30.338  293.129 26.093  294.413 44.033  -1.284576      51.18291 
1 1 1 23  -12 7  o 67.484  26.063  4.1693    6.0220  13.776    9.8857  -1.4989   7.5935  102.533 34.130  60.104  26.576  42.42878       43.25635 
1 1 1 23  -12 8  o 112.582 32.749  17.262    9.4340  0.0000    0.0000  17.262    9.4340  ?       ?       112.582 32.749  0.000000       32.74900 
1 1 1 23  -12 9  o 169.106 19.298  36.121    7.7379  42.485    10.623  28.928    11.294  181.042 24.969  145.209 32.972  35.83247       41.35882 
1 1 1 23  -12 10 o 83.208  26.674  8.8586    6.0653  1.2122    8.5001  16.790    8.6571  68.573  29.216  111.106 31.069  -42.53250      42.64775 
1 1 1 23  -12 11 o 225.876 29.036  67.397    15.468  67.397    15.468  0.0000    0.0000  225.876 29.036  ?       ?       0.000000       29.03607 
1 1 1 23  -12 12 o 134.388 22.146  23.356    6.9351  25.239    8.1560  18.440    13.178  138.504 25.324  115.900 39.409  22.60341       46.84437 
1 1 1 23  -12 13 o 199.908 16.896  49.935    8.0783  42.867    10.153  62.131    13.336  182.172 23.642  218.535 25.772  -36.36334      34.97359 
1 1 1 23  -12 14 o 73.343  31.395  1.4538    9.8984  0.0000    0.0000  1.4538    9.8984  ?       ?       73.343  31.395  0.000000       31.39524 
1 1 1 23  -11 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 23  -11 1  f 262.506 16.137  85.399    10.177  83.039    16.853  86.754    12.768  252.342 28.142  262.632 20.294  -10.29018      34.69670 
1 1 1 23  -11 2  f 231.877 16.525  66.762    9.1900  68.012    12.935  65.487    13.059  230.822 23.541  226.057 24.310  4.764801       33.84003 
1 1 1 23  -11 3  o 158.208 22.237  32.030    8.2595  31.305    11.373  32.839    12.015  152.111 31.987  155.363 33.049  -3.252441      45.99294 
1 1 1 23  -11 4  o 176.500 24.611  40.184    10.202  40.184    10.202  0.0000    0.0000  176.500 24.611  ?       ?       0.000000       24.61054 
1 1 1 23  -11 5  o 207.085 15.318  53.077    7.6043  52.573    12.383  53.382    9.6352  201.538 26.059  206.088 19.601  -4.549820      32.60762 
1 1 1 23  -11 6  o 111.023 23.708  16.127    6.1612  20.096    10.570  14.085    7.5825  121.043 34.499  102.767 29.196  18.27561       45.19483 
1 1 1 23  -11 7  o 282.165 22.610  100.907   15.273  0.0000    0.0000  100.907   15.273  ?       ?       282.165 22.610  0.000000       22.60979 
1 1 1 23  -11 8  o 191.137 16.768  45.503    7.6591  49.852    11.540  42.079    10.239  196.675 24.858  180.853 24.047  15.82246       34.58595 
1 1 1 23  -11 9  f 132.411 20.655  22.422    6.3875  17.216    9.3795  26.925    8.7228  112.575 32.627  143.171 26.201  -30.59645      41.84547 
1 1 1 23  -11 10 f 264.566 29.914  92.209    18.772  92.209    18.772  0.0000    0.0000  264.566 29.914  ?       ?       0.000000       29.91433 
1 1 1 23  -11 11 o 171.772 19.998  37.390    8.1380  43.052    10.293  27.950    13.291  182.713 23.907  140.252 38.219  42.46130       45.08023 
1 1 1 23  -11 12 f 256.175 17.735  81.998    10.901  88.700    13.620  70.054    18.183  264.411 21.523  226.579 34.313  37.83199       40.50457 
1 1 1 23  -11 13 o 139.928 33.750  27.213    11.269  0.0000    0.0000  27.213    11.269  ?       ?       139.928 33.750  0.000000       33.74993 
1 1 1 23  -11 14 o 195.231 19.749  48.257    9.1806  46.538    12.934  50.003    13.033  186.451 29.732  194.014 28.689  -7.562744      41.31602 
1 1 1 23  -11 15 o 151.960 25.963  30.467    9.1831  17.537    15.503  37.457    11.398  114.858 42.369  167.033 29.334  -52.17507      51.53314 
1 1 1 23  -10 0  o 348.691 25.362  155.662   21.204  0.0000    0.0000  155.662   21.204  ?       ?       348.691 25.362  0.000000       25.36202 
1 1 1 23  -10 1  o 122.944 24.532  19.772    7.0261  19.809    10.296  19.739    9.6119  120.326 33.966  120.432 32.368  -0.1051025     46.91874 
1 1 1 23  -10 2  o 154.107 20.623  30.160    7.4806  25.432    11.076  34.126    10.144  136.206 33.834  161.464 26.973  -25.25810      43.26988 
1 1 1 23  -10 3  o 129.747 27.768  22.340    8.4353  22.340    8.4353  0.0000    0.0000  129.747 27.768  ?       ?       0.000000       27.76786 
1 1 1 23  -10 4  o 148.034 17.137  27.433    6.0116  33.604    8.3013  20.629    8.7173  162.416 21.714  124.006 29.541  38.41019       36.66330 
1 1 1 23  -10 5  o 73.031  25.816  6.1255    5.6800  5.2204    8.1134  6.9955    7.9545  76.733  30.077  81.007  30.261  -4.273796      42.66533 
1 1 1 23  -10 6  o 174.142 24.523  39.074    10.025  0.0000    0.0000  39.074    10.025  ?       ?       174.142 24.523  0.000000       24.52291 
1 1 1 23  -10 7  o 115.741 21.363  17.266    5.7497  15.749    7.9769  18.906    8.2949  108.409 29.636  118.747 29.153  -10.33794      41.57100 
1 1 1 23  -10 8  o 77.299  24.219  7.5718    5.0255  2.4746    7.7687  11.240    6.5902  69.034  28.570  92.583  27.491  -23.54833      39.64841 
1 1 1 23  -10 9  o 400.403 35.892  216.320   34.328  216.320   34.328  0.0000    0.0000  400.403 35.892  ?       ?       0.000000       35.89159 
1 1 1 23  -10 10 o 108.288 26.806  15.611    6.9703  17.425    9.9087  13.834    9.8069  113.158 33.736  102.702 33.987  10.45589       47.88800 
1 1 1 23  -10 11 o 169.419 19.284  36.228    7.7473  28.806    10.273  46.018    11.797  146.364 30.079  187.707 26.792  -41.34256      40.28098 
1 1 1 23  -10 12 o 261.940 23.203  87.603    14.522  0.0000    0.0000  87.603    14.522  ?       ?       261.940 23.203  0.000000       23.20287 
1 1 1 23  -10 13 f 192.509 18.777  46.685    8.6159  51.461    10.790  38.283    14.311  200.339 22.710  164.776 36.895  35.56314       43.32420 
1 1 1 23  -10 14 o 243.968 16.657  74.192    9.7520  79.962    13.022  66.822    14.716  250.604 21.738  225.399 27.620  25.20517       35.14803 
1 1 1 23  -10 15 o 82.661  28.727  8.4115    7.0135  8.8444    8.4369  7.4433    12.618  86.289  31.348  91.130  36.908  -4.841309      48.42385 
1 1 1 23  -10 16 o 436.161 24.828  245.224   26.036  246.596   29.738  240.719   53.881  432.927 28.613  378.298 61.076  54.62915       67.44597 
1 1 1 23  -9  0  o 157.971 18.119  31.327    6.7852  26.473    11.061  34.256    8.5916  139.178 33.355  163.736 22.315  -24.55783      40.13072 
1 1 1 23  -9  1  o 65.305  25.385  3.7094    5.7406  -2.8199   8.1247  10.219    8.1121  60.086  26.966  90.646  30.919  -30.55993      41.02632 
1 1 1 23  -9  2  o 160.357 23.233  32.990    8.7327  32.990    8.7327  0.0000    0.0000  160.357 23.233  ?       ?       0.000000       23.23284 
1 1 1 23  -9  3  o 65.306  24.884  4.0235    5.4395  0.9660    7.0912  8.3945    8.4786  63.267  26.810  86.040  31.400  -22.77239      41.28831 
1 1 1 23  -9  4  o 289.246 16.215  103.458   11.278  104.679   15.931  102.231   15.967  287.455 23.152  283.847 23.511  3.608124       32.99656 
1 1 1 23  -9  5  o 75.207  31.239  2.9370    9.3354  0.0000    0.0000  2.9370    9.3354  ?       ?       75.207  31.239  0.000000       31.23867 
1 1 1 23  -9  6  o 57.184  24.299  0.5566    5.8528  3.8817    7.8233  -3.6701   8.8204  72.615  29.184  61.510  27.807  11.10433       40.31087 
1 1 1 23  -9  7  o 135.704 20.431  23.452    6.4862  20.651    8.7548  26.860    9.6571  124.067 29.636  142.048 29.138  -17.98117      41.56152 
1 1 1 23  -9  8  o 121.938 23.945  19.382    6.7976  16.664    9.0780  22.851    10.256  111.160 32.063  129.456 32.785  -18.29599      45.85743 
1 1 1 23  -9  9  o 69.084  26.950  4.1738    6.4888  1.7752    7.1526  15.327    15.424  65.243  27.241  112.148 42.088  -46.90503      50.13434 
1 1 1 23  -9  10 o 171.584 15.839  36.603    6.4872  34.210    8.8393  39.397    9.5504  163.215 23.075  175.318 23.128  -12.10214      32.67045 
1 1 1 23  -9  11 o 255.859 20.409  82.431    12.503  0.0000    0.0000  82.431    12.503  ?       ?       255.859 20.409  0.000000       20.40940 
1 1 1 23  -9  12 o 112.502 24.376  16.666    6.4290  12.267    8.5595  22.360    9.7380  96.949  31.736  127.927 31.694  -30.97813      44.85200 
1 1 1 23  -9  13 o 113.605 24.034  16.991    6.3856  15.781    8.1456  18.922    10.285  107.899 30.124  116.992 34.241  -9.092880      45.60554 
1 1 1 23  -9  14 o 75.611  25.788  6.9918    5.6434  5.9600    7.5994  8.2603    8.4263  76.700  29.366  84.756  31.242  -8.055649      42.87699 
1 1 1 23  -9  15 o 223.852 22.307  64.158    11.895  64.158    11.895  0.0000    0.0000  223.852 22.307  ?       ?       0.000000       22.30669 
1 1 1 23  -9  16 o 194.772 16.827  47.498    7.8349  56.070    10.557  36.989    11.689  209.647 21.147  165.104 30.448  44.54341       37.07106 
1 1 1 23  -8  0  o 109.627 23.103  15.655    5.9215  16.089    7.3389  14.845    10.024  109.978 27.668  106.089 34.317  3.888359       44.08182 
1 1 1 23  -8  1  o 91.447  29.872  10.642    7.5853  10.642    7.5853  0.0000    0.0000  91.447  29.872  ?       ?       0.000000       29.87178 
1 1 1 23  -8  2  o 63.634  24.307  3.7482    5.1984  7.1881    7.3871  0.3736    7.3166  80.419  29.315  62.922  26.964  17.49746       39.83052 
1 1 1 23  -8  3  o 96.118  25.293  12.134    5.9476  12.462    9.0871  11.888    7.8667  98.660  32.718  95.814  30.340  2.846046       44.62073 
1 1 1 23  -8  4  o 68.153  28.580  1.7472    7.9250  0.0000    0.0000  1.7472    7.9250  ?       ?       68.153  28.580  0.000000       28.58022 
1 1 1 23  -8  5  o 66.552  24.759  4.5056    5.3142  4.6920    7.4535  4.3129    7.5789  73.629  28.837  73.026  28.931  0.6032028      40.84845 
1 1 1 23  -8  6  o 155.189 18.076  30.199    6.6458  18.051    10.327  38.785    8.6825  115.529 34.441  175.087 20.956  -59.55781      40.31561 
1 1 1 23  -8  7  o 44.246  21.194  -8.5397   6.4655  -10.6413  7.7621  -3.7775   11.685  47.854  23.000  71.526  32.200  -23.67196      39.57096 
1 1 1 23  -8  8  o 132.934 27.292  23.351    8.4653  23.351    8.4653  0.0000    0.0000  132.934 27.292  ?       ?       0.000000       27.29195 
1 1 1 23  -8  9  o 287.428 15.995  102.183   11.056  93.756    15.272  111.462   16.025  271.516 23.530  296.802 22.533  -25.28656      32.57875 
1 1 1 23  -8  10 o 91.921  25.086  11.113    5.7212  11.448    7.9486  10.752    8.2415  94.143  30.567  92.290  31.168  1.853569       43.65507 
1 1 1 23  -8  11 o 69.007  29.630  0.6967    8.8665  0.0000    0.0000  0.6967    8.8665  ?       ?       69.007  29.630  0.000000       29.62976 
1 1 1 23  -8  12 o 227.348 14.685  63.876    8.0169  75.321    11.889  54.333    10.856  244.448 20.329  206.548 22.115  37.89966       30.03928 
1 1 1 23  -8  13 o 312.473 17.907  121.831   13.452  115.763   21.527  125.719   17.231  295.576 30.609  314.256 22.868  -18.67975      38.20781 
1 1 1 23  -8  14 o 93.250  27.900  11.555    6.7675  11.555    6.7675  0.0000    0.0000  93.250  27.900  ?       ?       0.000000       27.89955 
1 1 1 23  -8  15 o 92.821  24.530  11.452    5.5789  9.2294    8.2379  13.335    7.5823  87.004  31.056  99.414  29.480  -12.41064      42.82014 
1 1 1 23  -8  16 o 185.901 17.276  43.395    7.6648  52.290    9.8077  29.439    12.286  202.775 20.307  144.066 35.545  58.70906       40.93683 
1 1 1 23  -8  17 o 115.577 27.211  18.043    7.4662  0.0000    0.0000  18.043    7.4662  ?       ?       115.577 27.211  0.000000       27.21146 
1 1 1 23  -7  0  o 56.883  23.962  0.8469    5.6100  1.2864    6.9140  0.0000    9.5978  63.368  26.642  70.549  30.562  -7.181496      40.54428 
1 1 1 23  -7  1  o 140.593 22.913  25.385    7.5095  20.771    8.7294  38.520    14.728  124.753 29.458  167.070 37.444  -42.31673      47.64261 
1 1 1 23  -7  2  o 232.953 15.840  67.055    8.8554  67.200    12.563  66.912    12.484  230.367 22.891  229.916 22.791  0.4505615      32.30227 
1 1 1 23  -7  3  o 259.246 20.070  84.069    12.464  75.786    17.608  92.387    17.645  240.335 31.072  267.755 27.695  -27.41974      41.62366 
1 1 1 23  -7  4  o 280.921 17.081  97.717    11.530  79.771    17.205  112.346   15.534  247.678 29.343  299.062 21.662  -51.38406      36.47213 
1 1 1 23  -7  5  o 190.654 19.642  45.608    8.9115  39.043    15.756  48.696    10.806  167.146 39.648  195.589 23.344  -28.44299      46.01036 
1 1 1 23  -7  6  o 52.436  22.490  0.0320    5.0979  1.1220    6.4605  -1.7665   8.2987  61.197  25.743  62.713  27.753  -1.515694      37.85421 
1 1 1 23  -7  7  o 183.394 19.857  42.308    8.6516  42.308    8.6516  0.0000    0.0000  183.394 19.857  ?       ?       0.000000       19.85682 
1 1 1 23  -7  8  o 110.649 21.917  15.840    5.6475  9.6354    7.9658  22.111    8.0079  88.746  30.626  129.624 26.485  -40.87787      40.48977 
1 1 1 23  -7  9  o 77.643  25.599  7.4597    5.5653  4.4133    7.2818  11.738    8.6297  72.241  28.440  95.815  31.888  -23.57414      42.72775 
1 1 1 23  -7  10 o 234.533 20.235  69.197    11.345  0.0000    0.0000  69.197    11.345  ?       ?       234.533 20.235  0.000000       20.23478 
1 1 1 23  -7  11 o 72.695  25.251  6.2282    5.4187  5.1923    7.2659  7.5264    8.1338  74.141  28.630  82.672  30.655  -8.530548      41.94497 
1 1 1 23  -7  12 o 182.372 15.837  41.357    6.9039  36.859    8.1842  52.457    12.855  170.494 20.280  200.274 27.297  -29.78035      34.00648 
1 1 1 23  -7  13 o 166.533 24.007  35.904    9.3738  35.904    9.3738  0.0000    0.0000  166.533 24.007  ?       ?       0.000000       24.00746 
1 1 1 23  -7  14 o 135.913 20.065  23.630    6.3862  22.354    9.7786  24.579    8.4329  127.390 31.876  135.977 26.641  -8.587669      41.54293 
1 1 1 23  -7  15 o 304.410 15.891  115.147   11.638  115.556   16.020  114.690   16.936  300.918 22.208  298.691 23.679  2.227386       32.46365 
1 1 1 23  -7  16 o 246.974 21.941  78.013    12.946  0.0000    0.0000  78.013    12.946  ?       ?       246.974 21.941  0.000000       21.94080 
1 1 1 23  -7  17 o 96.429  23.268  12.339    5.3542  11.698    7.1314  13.167    8.1059  93.505  28.779  98.680  30.735  -5.174950      42.10555 
1 1 1 23  -6  0  o 100.524 30.236  13.280    7.9329  13.280    7.9329  0.0000    0.0000  100.524 30.236  ?       ?       0.000000       30.23650 
1 1 1 23  -6  1  o 117.275 22.532  17.753    6.1477  20.170    7.5757  13.092    10.521  124.040 26.124  102.150 35.199  21.88989       43.83443 
1 1 1 23  -6  2  o 237.906 14.286  69.596    8.1674  67.914    11.707  71.191    11.400  232.523 21.084  238.574 19.975  -6.050705      29.04383 
1 1 1 23  -6  3  o 111.001 40.074  15.196    13.760  0.0000    0.0000  15.196    13.760  ?       ?       111.001 40.074  0.000000       40.07402 
1 1 1 23  -6  4  o 110.642 22.174  15.812    5.7166  10.056    8.1472  21.393    8.0233  90.574  30.983  127.599 26.894  -37.02586      41.02760 
1 1 1 23  -6  5  o 146.490 15.918  26.688    5.5391  23.507    7.8824  29.791    7.7854  134.460 25.208  153.069 21.673  -18.60870      33.24387 
1 1 1 23  -6  6  o 160.074 27.409  33.459    10.212  33.459    10.212  0.0000    0.0000  160.074 27.409  ?       ?       0.000000       27.40892 
1 1 1 23  -6  7  o 207.145 16.525  53.214    8.1957  43.730    10.321  69.400    13.484  185.038 23.643  233.374 24.287  -48.33539      33.89453 
1 1 1 23  -6  8  o 303.183 17.689  114.107   12.891  102.437   16.236  134.015   21.206  283.987 23.902  322.573 27.492  -38.58624      36.42954 
1 1 1 23  -6  9  o 82.612  30.018  7.7268    7.7367  0.0000    0.0000  7.7268    7.7367  ?       ?       82.612  30.018  0.000000       30.01800 
1 1 1 23  -6  10 o 119.757 20.994  18.433    5.8488  12.809    7.9306  25.139    8.6603  98.545  30.352  138.040 26.954  -39.49417      40.59291 
1 1 1 23  -6  11 o 302.423 14.691  112.774   10.694  115.865   16.083  110.324   14.317  302.553 22.172  296.405 20.127  6.148407       29.94501 
1 1 1 23  -6  12 o 69.739  27.547  4.0546    6.8520  4.0546    6.8520  0.0000    0.0000  69.739  27.547  ?       ?       0.000000       27.54674 
1 1 1 23  -6  13 o 96.007  23.917  12.172    5.5228  13.670    7.1431  9.9445    8.7082  100.998 28.214  90.160  31.957  10.83838       42.62924 
1 1 1 23  -6  14 o 121.069 21.865  19.031    6.1559  22.090    9.0001  16.343    8.4385  127.445 29.789  109.457 30.698  17.98829       42.77519 
1 1 1 23  -6  15 f 95.300  32.282  11.866    8.8412  0.0000    0.0000  11.866    8.8412  ?       ?       95.300  32.282  0.000000       32.28152 
1 1 1 23  -6  16 o 107.228 24.987  15.365    6.3482  20.116    7.0456  -5.1278   14.634  123.205 24.549  77.172  35.250  46.03228       42.95612 
1 1 1 23  -6  17 o 168.147 18.044  35.742    7.2106  34.192    10.762  37.003    9.7128  158.990 29.111  167.981 24.686  -8.991302      38.16877 
1 1 1 23  -5  0  o 271.251 13.225  90.173    8.6342  85.606    11.959  95.145    12.478  262.174 19.024  276.558 18.801  -14.38443      26.74687 
1 1 1 23  -5  1  o 212.955 14.757  55.868    7.5399  62.053    12.006  51.841    9.6887  221.528 22.773  203.387 19.990  18.14102       30.30200 
1 1 1 23  -5  2  o 73.815  30.279  3.1759    8.6247  0.0000    0.0000  3.1759    8.6247  ?       ?       73.815  30.279  0.000000       30.27948 
1 1 1 23  -5  3  o 191.617 14.888  45.293    6.8334  38.436    8.8237  55.568    10.801  174.388 21.407  210.023 21.610  -35.63527      30.41763 
1 1 1 23  -5  4  o 137.399 19.167  23.811    6.1853  17.366    8.3900  31.484    9.1546  114.150 30.042  156.236 25.122  -42.08667      39.16146 
1 1 1 23  -5  5  o 110.442 27.397  16.120    7.2694  16.120    7.2694  0.0000    0.0000  110.442 27.397  ?       ?       0.000000       27.39674 
1 1 1 23  -5  6  o 54.920  21.623  2.2933    4.2098  1.4676    5.7040  3.2811    6.2390  58.958  24.448  65.969  26.213  -7.011600      35.84413 
1 1 1 23  -5  7  o 265.840 13.819  86.793    8.8383  91.267    13.791  83.674    11.514  269.482 21.372  259.251 18.518  10.23096       28.27817 
1 1 1 23  -5  8  o 235.116 21.240  69.630    11.926  0.0000    0.0000  69.630    11.926  ?       ?       235.116 21.240  0.000000       21.23969 
1 1 1 23  -5  9  o 238.227 14.068  69.860    8.0550  75.131    11.326  64.466    11.458  245.034 19.302  226.020 21.247  19.01413       28.70539 
1 1 1 23  -5  10 o 335.860 16.485  139.675   13.326  149.716   18.978  129.910   18.715  343.734 23.001  319.095 24.481  24.63831       33.59136 
1 1 1 23  -5  11 o 202.005 20.486  51.568    9.8529  51.568    9.8529  0.0000    0.0000  202.005 20.486  ?       ?       0.000000       20.48627 
1 1 1 23  -5  12 o 108.961 26.156  15.797    6.7933  16.869    8.5108  13.916    11.277  111.527 30.661  103.949 36.407  7.578911       47.59762 
1 1 1 23  -5  13 o 301.241 18.043  113.350   13.062  105.571   16.597  126.006   21.170  286.885 24.189  310.057 28.604  -23.17108      37.46027 
1 1 1 23  -5  14 o 282.332 24.050  102.474   16.237  0.0000    0.0000  102.474   16.237  ?       ?       282.332 24.050  0.000000       24.04995 
1 1 1 23  -5  15 o 216.949 14.946  58.450    7.7803  54.554    10.710  62.803    11.321  206.336 21.831  221.754 21.412  -15.41776      30.57909 
1 1 1 23  -5  16 o 84.680  24.670  9.4791    5.3498  5.3968    6.9157  15.562    8.4421  73.079  28.006  106.360 30.991  -33.28189      41.77044 
1 1 1 23  -5  17 o 133.197 20.500  22.886    6.3811  18.502    8.7181  27.944    9.3651  115.579 30.720  143.896 27.965  -28.31767      41.54263 
1 1 1 23  -4  0  o 186.092 16.877  42.992    7.5000  49.882    10.101  34.527    11.196  198.991 21.361  161.899 29.740  37.09142       36.61617 
1 1 1 23  -4  1  o 104.491 26.357  14.351    6.6472  0.0000    0.0000  14.351    6.6472  ?       ?       104.491 26.357  0.000000       26.35715 
1 1 1 23  -4  2  o 165.548 16.658  34.056    6.5672  40.805    11.876  31.083    7.8819  176.814 28.812  156.625 21.404  20.18903       35.89199 
1 1 1 23  -4  3  o 51.017  22.370  -0.9677   5.2766  -2.1581   7.8322  0.0216    7.1401  60.296  26.808  61.651  26.532  -1.355289      37.71725 
1 1 1 23  -4  4  o 132.687 28.883  23.296    8.9891  23.296    8.9891  0.0000    0.0000  132.687 28.883  ?       ?       0.000000       28.88285 
1 1 1 23  -4  5  o 190.215 15.758  44.760    7.1717  47.706    12.347  43.260    8.8103  191.956 27.421  185.628 19.973  6.328842       33.92445 
1 1 1 23  -4  6  o 148.692 16.601  27.556    5.8578  29.910    7.7837  24.482    8.8957  153.396 21.617  136.286 27.975  17.10995       35.35326 
1 1 1 23  -4  7  o 223.828 20.344  62.871    10.874  0.0000    0.0000  62.871    10.874  ?       ?       223.828 20.344  0.000000       20.34450 
1 1 1 23  -4  8  f 215.047 13.907  56.912    7.1813  41.346    10.108  72.778    10.205  179.664 23.895  241.973 17.589  -62.30859      29.67039 
1 1 1 23  -4  9  o 301.569 15.181  112.152   11.017  106.009   15.245  118.868   15.939  289.855 21.949  307.201 21.630  -17.34677      30.81573 
1 1 1 23  -4  10 o 291.080 15.174  104.593   10.627  100.899   18.810  106.324   12.879  278.370 28.385  291.999 18.362  -13.62851      33.80639 
1 1 1 23  -4  11 o 145.774 20.587  27.092    7.0437  27.092    7.0437  0.0000    0.0000  145.774 20.587  ?       ?       0.000000       20.58676 
1 1 1 23  -4  12 o 102.823 18.427  13.530    4.4062  13.006    6.2563  14.045    6.2067  98.920  25.898  102.905 25.190  -3.984985      36.12778 
1 1 1 23  -4  13 o 221.124 22.007  62.336    11.593  72.139    20.571  57.775    14.033  226.215 39.078  209.135 28.538  17.08049       48.38932 
1 1 1 23  -4  14 o 154.775 17.846  30.219    6.5463  35.978    9.0949  24.028    9.4299  166.735 23.223  132.744 30.118  33.99077       38.03185 
1 1 1 23  -4  15 o 184.681 16.514  42.718    7.2853  46.375    11.077  39.929    9.6714  188.320 24.980  175.368 23.429  12.95227       34.24750 
1 1 1 23  -4  16 o 325.625 15.974  132.017   12.519  131.559   17.193  132.534   18.266  320.436 22.365  320.428 23.781  0.8026123E-02  32.64553 
1 1 1 23  -4  17 o 192.971 26.147  49.177    11.868  49.177    11.868  0.0000    0.0000  192.971 26.147  ?       ?       0.000000       26.14708 
1 1 1 23  -3  0  o 237.678 20.401  70.687    11.593  0.0000    0.0000  70.687    11.593  ?       ?       237.678 20.401  0.000000       20.40149 
1 1 1 23  -3  1  o 69.599  24.495  5.4821    5.1092  10.147    7.0905  0.4445    7.3685  89.617  28.851  63.477  27.128  26.14055       39.60149 
1 1 1 23  -3  2  o 236.453 13.595  68.591    7.7281  67.799    10.494  69.530    11.423  233.392 18.783  235.796 20.262  -2.403839      27.62931 
1 1 1 23  -3  3  o 123.692 21.714  19.590    6.2479  21.450    8.7145  17.624    8.9623  127.237 29.015  114.888 31.415  12.34886       42.76427 
1 1 1 23  -3  4  o 74.156  27.324  5.8030    6.4442  5.6644    7.2504  6.3246    14.061  75.914  28.775  94.283  38.668  -18.36893      48.19961 
1 1 1 23  -3  5  o 42.596  19.879  -4.5214   5.0318  1.9001    7.7152  -9.2747   6.6379  67.885  28.314  44.280  21.279  23.60512       35.41890 
1 1 1 23  -3  6  o 152.212 22.155  29.533    7.9025  17.555    12.372  37.787    10.271  115.193 38.176  171.128 25.649  -55.93467      45.99227 
1 1 1 23  -3  7  o 62.380  24.794  2.8841    5.5836  0.5717    9.1771  4.2433    7.0357  70.190  30.141  71.203  27.978  -1.013092      41.12512 
1 1 1 23  -3  8  o 293.298 14.627  105.883   10.325  89.562    18.036  113.839   12.592  262.387 28.953  303.000 17.285  -40.61331      33.72079 
1 1 1 23  -3  9  o 207.461 14.950  53.190    7.4375  55.487    9.3599  49.256    12.250  210.602 18.600  194.731 26.765  15.87100       32.59317 
1 1 1 23  -3  10 o 262.240 19.985  86.382    12.558  86.382    12.558  0.0000    0.0000  262.240 19.985  ?       ?       0.000000       19.98537 
1 1 1 23  -3  11 o 168.183 15.739  35.205    6.3164  40.858    9.4807  30.693    8.4700  178.665 22.476  154.097 23.510  24.56767       32.52549 
1 1 1 23  -3  12 o 177.874 12.919  38.996    5.5101  41.204    7.3522  36.166    8.3228  181.545 16.971  168.483 20.910  13.06157       26.93036 
1 1 1 23  -3  13 o 106.820 28.104  15.389    7.3440  0.0000    0.0000  15.389    7.3440  ?       ?       106.820 28.104  0.000000       28.10391 
1 1 1 23  -3  14 o 293.195 14.840  106.437   10.470  108.196   12.603  102.519   18.811  293.987 17.841  278.745 28.347  15.24155       33.49408 
1 1 1 23  -3  15 o 65.462  23.429  4.8751    4.6917  1.6453    6.2752  8.9688    7.0648  61.017  25.499  84.241  28.851  -23.22387      38.50412 
1 1 1 23  -3  16 o 187.985 23.984  46.087    10.637  46.087    10.637  0.0000    0.0000  187.985 23.984  ?       ?       0.000000       23.98420 
1 1 1 23  -2  0  o 275.557 13.452  93.053    8.9218  86.403    13.431  98.305    11.936  262.512 21.377  281.750 17.635  -19.23779      27.71261 
1 1 1 23  -2  1  o 196.236 15.142  47.507    7.1183  51.465    9.9785  43.404    10.158  202.467 20.705  184.821 23.280  17.64650       31.15539 
1 1 1 23  -2  2  o 220.315 13.410  59.551    7.0988  53.238    9.2438  68.626    11.083  206.665 18.730  234.439 19.766  -27.77411      27.23047 
1 1 1 23  -2  3  o 303.048 23.270  115.746   16.895  115.746   16.895  0.0000    0.0000  303.048 23.270  ?       ?       0.000000       23.27021 
1 1 1 23  -2  4  o 194.313 15.138  46.602    7.0454  53.717    10.426  40.623    9.5576  206.628 21.201  178.892 22.636  27.73615       31.01421 
1 1 1 23  -2  5  o 158.852 15.574  31.287    5.8959  42.782    9.4176  23.878    7.5610  183.971 21.616  136.040 23.893  47.93060       32.21941 
1 1 1 23  -2  6  o 188.349 22.933  45.109    10.213  0.0000    0.0000  45.109    10.213  ?       ?       188.349 22.933  0.000000       22.93315 
1 1 1 23  -2  7  o 293.564 17.076  106.756   12.050  107.525   15.489  105.576   19.180  292.125 22.126  285.805 28.163  6.319336       35.81514 
1 1 1 23  -2  8  o 227.089 14.440  63.558    7.8758  50.424    11.543  74.996    10.773  198.210 24.654  245.269 18.325  -47.05859      30.71856 
1 1 1 23  -2  9  f 131.406 25.602  22.655    7.8301  22.655    7.8301  0.0000    0.0000  131.406 25.602  ?       ?       0.000000       25.60198 
1 1 1 23  -2  10 o 387.638 19.621  188.113   18.302  195.692   29.611  183.427   23.282  384.051 32.234  378.022 25.663  6.029510       41.20203 
1 1 1 23  -2  11 o 53.162  21.513  1.7376    4.2833  3.1929    5.9983  0.2233    6.1187  64.465  25.674  57.354  24.620  7.111561       35.57077 
1 1 1 23  -2  12 o 384.402 21.443  186.882   19.821  0.0000    0.0000  186.882   19.821  ?       ?       384.402 21.443  0.000000       21.44323 
1 1 1 23  -2  13 o 107.889 19.203  14.968    4.8183  15.972    6.2140  13.453    7.6303  109.902 24.086  99.940  29.557  9.962173       38.12843 
1 1 1 23  -2  14 o 72.967  22.252  6.8502    4.2760  8.5827    6.5450  5.5599    5.6480  82.391  27.775  70.418  25.639  11.97241       37.79978 
1 1 1 23  -2  15 o 264.653 20.464  89.085    12.974  89.085    12.974  0.0000    0.0000  264.653 20.464  ?       ?       0.000000       20.46426 
1 1 1 23  -2  16 o 130.383 16.851  21.525    5.1802  27.581    8.6435  18.130    6.4712  143.833 25.841  116.899 23.741  26.93432       35.09111 
1 1 1 23  -1  0  o 129.639 17.539  21.082    5.3486  22.271    7.6011  19.916    7.5277  131.015 24.942  123.379 26.089  7.636093       36.09334 
1 1 1 23  -1  1  o 135.593 18.700  23.140    5.9587  21.645    8.8057  24.402    8.0930  127.765 29.189  137.143 25.377  -9.378098      38.67798 
1 1 1 23  -1  2  o 289.915 21.046  105.175   14.630  105.175   14.630  0.0000    0.0000  289.915 21.046  ?       ?       0.000000       21.04595 
1 1 1 23  -1  3  o 292.785 15.232  105.485   10.729  103.690   18.636  106.375   13.123  284.298 27.495  292.633 18.672  -8.334442      33.23537 
1 1 1 23  -1  4  o 152.560 18.647  29.205    6.7253  27.108    9.2552  31.549    9.7891  143.777 27.668  155.637 27.033  -11.86005      38.68175 
1 1 1 23  -1  5  o 269.586 22.178  91.522    14.307  0.0000    0.0000  91.522    14.307  ?       ?       269.586 22.178  0.000000       22.17837 
1 1 1 23  -1  6  o 351.262 18.475  153.286   15.612  148.290   20.086  160.912   24.815  341.836 24.501  352.424 29.433  -10.58810      38.29657 
1 1 1 23  -1  7  o 162.584 15.463  32.798    5.9964  34.766    8.1317  30.452    8.8775  165.693 20.784  153.407 24.817  12.28535       32.37075 
1 1 1 23  -1  8  o 186.395 27.714  45.405    12.092  45.405    12.092  0.0000    0.0000  186.395 27.714  ?       ?       0.000000       27.71384 
1 1 1 23  -1  9  o 97.064  23.202  12.358    5.3631  10.556    7.4485  14.297    7.7285  90.739  29.599  103.392 29.509  -12.65296      41.79560 
1 1 1 23  -1  10 o 242.581 15.182  72.813    8.8467  75.318    14.264  71.247    11.278  241.968 24.767  237.926 19.813  4.041336       31.71705 
1 1 1 23  -1  11 o 95.682  27.414  12.186    6.6574  0.0000    0.0000  12.186    6.6574  ?       ?       95.682  27.414  0.000000       27.41385 
1 1 1 23  -1  12 f 200.465 16.609  50.164    7.9661  53.517    12.020  47.539    10.638  203.010 25.056  192.043 23.428  10.96683       34.30312 
1 1 1 23  -1  13 o 229.210 16.150  65.458    8.8799  67.374    11.791  62.946    13.497  229.856 21.498  219.481 25.975  10.37505       33.71689 
1 1 1 23  -1  14 o 192.862 40.205  54.297    18.112  54.297    18.112  0.0000    0.0000  192.862 40.205  ?       ?       0.000000       40.20452 
1 1 1 23  -1  15 o 262.760 16.005  86.154    10.105  104.109   17.199  76.690    12.487  282.116 25.528  244.766 21.345  37.35017       33.27568 
1 1 1 23  -1  16 o 150.846 16.456  28.668    5.8959  30.109    7.5391  26.399    9.4603  152.709 21.005  138.841 29.153  13.86835       35.93205 
1 1 1 23  0   0  o 54.867  21.813  2.1182    4.3227  5.0564    5.5852  -2.2710   6.8263  69.364  25.458  55.736  24.888  13.62806       35.60187 
1 1 1 23  0   1  o 367.926 24.371  171.079   21.526  171.079   21.526  0.0000    0.0000  367.926 24.371  ?       ?       0.000000       24.37113 
1 1 1 23  0   2  o 237.848 14.365  69.556    8.2105  70.038    9.8835  68.484    14.749  237.691 17.343  230.832 26.973  6.859009       32.06770 
1 1 1 23  0   3  o 225.919 14.652  62.836    7.9483  75.966    11.237  49.690    11.244  246.924 18.996  197.442 24.086  49.48212       30.67584 
1 1 1 23  0   4  o 319.244 28.918  131.612   22.046  0.0000    0.0000  131.612   22.046  ?       ?       319.244 28.918  0.000000       28.91754 
1 1 1 23  0   5  o 277.953 13.451  94.776    8.9992  101.228   13.823  90.030    11.856  284.447 20.261  269.032 18.364  15.41495       27.34513 
1 1 1 23  0   6  o 248.583 15.372  76.274    9.1800  70.250    14.478  80.325    11.872  233.747 26.100  253.427 19.555  -19.67969      32.61264 
1 1 1 23  0   7  o 53.798  23.889  -1.6929   6.2004  -1.6929   6.2004  0.0000    0.0000  53.798  23.889  ?       ?       0.000000       23.88924 
1 1 1 23  0   8  o 211.440 15.931  55.446    8.0725  53.252    10.235  59.056    13.131  205.218 20.952  213.725 25.982  -8.506668      33.37726 
1 1 1 23  0   9  o 400.168 17.393  198.977   16.763  169.408   29.315  213.344   20.434  354.517 34.694  412.039 20.607  -57.52246      40.35242 
1 1 1 23  0   10 o 98.371  29.326  12.914    7.4875  0.0000    0.0000  12.914    7.4875  ?       ?       98.371  29.326  0.000000       29.32577 
1 1 1 23  0   11 o 192.644 16.265  46.273    7.4941  45.855    11.080  46.625    10.174  187.800 25.063  190.666 22.539  -2.865433      33.70663 
1 1 1 23  0   12 o 141.033 17.612  25.124    5.8664  28.201    8.2750  22.015    8.3178  146.876 24.177  127.939 27.731  18.93767       36.79052 
1 1 1 23  0   13 o 215.056 39.643  66.556    19.824  66.556    19.824  0.0000    0.0000  215.056 39.643  ?       ?       0.000000       39.64289 
1 1 1 23  0   14 o 239.697 18.014  72.354    10.348  69.182    15.028  75.213    14.270  227.990 27.883  239.949 25.000  -11.95879      37.44951 
1 1 1 23  0   15 o 59.024  22.731  3.2442    4.5712  4.9970    6.2863  1.2774    6.6589  70.003  26.732  61.435  26.004  8.567593       37.29370 
1 1 1 23  1   0  o 118.384 24.777  18.274    6.8539  18.274    6.8539  0.0000    0.0000  118.384 24.777  ?       ?       0.000000       24.77743 
1 1 1 23  1   1  o 255.068 14.054  79.913    8.6210  74.923    14.864  82.443    10.583  242.060 25.833  258.035 17.084  -15.97517      30.97140 
1 1 1 23  1   2  o 304.966 15.164  114.462   11.129  115.847   15.292  112.901   16.228  304.193 20.950  299.402 22.618  4.790741       30.83044 
1 1 1 23  1   3  o 197.383 17.136  48.411    8.0849  0.0000    0.0000  48.411    8.0849  ?       ?       197.383 17.136  0.000000       17.13592 
1 1 1 23  1   4  o 416.972 18.410  215.779   18.488  226.283   25.926  204.910   26.371  421.728 25.584  399.671 27.498  22.05667       37.55851 
1 1 1 23  1   5  o 231.251 13.736  65.747    7.6342  54.407    12.833  71.959    9.4976  205.201 26.524  241.046 16.418  -35.84561      31.19451 
1 1 1 23  1   6  o 280.456 20.102  98.570    13.520  98.570    13.520  0.0000    0.0000  280.456 20.102  ?       ?       0.000000       20.10190 
1 1 1 23  1   7  o 94.885  24.271  11.841    5.5815  8.9697    6.4445  20.458    11.166  84.300  27.534  121.885 35.677  -37.58546      45.06624 
1 1 1 23  1   8  o 127.626 15.495  20.360    4.6767  17.351    6.2247  24.261    7.0866  115.306 23.166  137.262 22.138  -21.95611      32.04261 
1 1 1 23  1   9  o 61.142  25.943  0.9116    6.6551  0.0000    0.0000  0.9116    6.6551  ?       ?       61.142  25.943  0.000000       25.94313 
1 1 1 23  1   10 o 74.683  22.549  7.1688    4.4058  9.3806    5.7574  4.0434    6.8439  84.807  25.812  69.504  27.506  15.30239       37.72112 
1 1 1 23  1   11 f 169.298 13.976  35.517    5.6615  33.010    7.1301  39.793    9.3135  161.562 18.620  175.874 22.446  -14.31200      29.16353 
1 1 1 23  1   12 o 136.309 16.021  23.336    5.1716  24.681    7.6638  22.211    7.0077  137.137 24.023  130.311 23.121  6.825638       33.34206 
1 1 1 23  1   13 o 228.830 14.430  64.968    7.9312  64.764    8.6698  66.012    19.637  227.833 15.861  213.456 39.562  14.37686       42.62306 
1 1 1 23  1   14 o 115.007 20.271  17.178    5.4228  16.606    6.7716  18.199    9.0543  110.938 25.776  114.023 31.732  -3.084702      40.88209 
1 1 1 23  1   15 o 264.312 18.053  88.099    11.450  0.0000    0.0000  88.099    11.450  ?       ?       264.312 18.053  0.000000       18.05269 
1 1 1 23  2   0  o 271.774 15.989  91.181    10.444  83.885    13.138  103.711   17.216  258.446 21.243  285.344 25.252  -26.89874      32.99883 
1 1 1 23  2   1  o 211.822 15.080  55.362    7.6611  57.962    12.136  53.640    9.8782  213.345 23.976  206.782 20.038  6.563538       31.24728 
1 1 1 23  2   2  o 313.750 22.437  123.989   16.883  0.0000    0.0000  123.989   16.883  ?       ?       313.750 22.437  0.000000       22.43696 
1 1 1 23  2   3  o 321.300 15.733  127.323   12.167  136.427   21.239  122.876   14.844  325.877 27.246  313.742 19.697  12.13446       33.62017 
1 1 1 23  2   4  o 77.916  20.813  7.8481    3.9892  8.5563    5.4993  7.0614    5.7955  81.856  25.286  76.661  26.134  5.195313       36.36441 
1 1 1 23  2   5  o 323.260 19.732  130.661   15.326  129.703   17.606  133.657   31.138  320.147 22.931  308.271 43.008  11.87659       48.73880 
1 1 1 23  2   6  o 107.181 23.513  15.039    5.9166  15.039    5.9166  0.0000    0.0000  107.181 23.513  ?       ?       0.000000       23.51305 
1 1 1 23  2   7  f 170.012 13.237  35.645    5.3902  33.908    7.5151  37.486    7.7354  163.829 19.375  172.544 18.877  -8.714249      27.05057 
1 1 1 23  2   8  o 295.204 18.268  108.887   12.956  97.761    27.123  112.176   14.747  259.036 45.002  298.284 20.605  -39.24796      49.49503 
1 1 1 23  2   9  o 312.997 20.618  123.682   15.493  127.547   18.412  114.310   28.674  315.153 24.389  280.854 43.711  34.29898       50.05497 
1 1 1 23  2   10 o 249.617 14.742  77.137    8.8443  70.423    13.699  81.937    11.582  233.301 24.695  255.265 18.928  -21.96449      31.11469 
1 1 1 23  2   11 o 455.296 23.895  266.114   26.173  280.811   29.996  219.231   53.574  464.082 26.888  353.387 65.196  110.6944       70.52304 
1 1 1 23  2   12 o 444.620 28.575  261.483   30.510  261.483   30.510  0.0000    0.0000  444.620 28.575  ?       ?       0.000000       28.57483 
1 1 1 23  2   13 o 206.858 15.050  53.322    7.4647  51.786    11.259  54.526    9.9714  199.252 23.881  206.635 20.248  -7.382919      31.30902 
1 1 1 23  2   14 o 90.702  26.077  11.079    6.0139  2.6370    10.194  15.586    7.4478  75.472  32.070  106.455 28.439  -30.98322      42.86320 
1 1 1 23  3   0  o 209.279 11.797  53.610    5.9362  49.051    7.6341  60.583    9.4411  198.980 16.027  220.608 17.880  -21.62750      24.01137 
1 1 1 23  3   1  o 137.018 25.790  24.515    8.2181  0.0000    0.0000  24.515    8.2181  ?       ?       137.018 25.790  0.000000       25.78957 
1 1 1 23  3   2  o 67.278  20.209  5.7154    3.5456  3.2782    4.9759  8.2294    5.0536  61.274  23.684  80.140  24.139  -18.86612      33.81778 
1 1 1 23  3   3  o 159.072 13.205  31.186    5.0254  32.591    6.0095  27.916    9.1648  162.011 15.555  145.799 27.032  16.21248       31.18798 
1 1 1 23  3   4  o 257.953 15.819  82.305    9.8039  78.497    15.763  84.708    12.520  246.376 26.939  259.801 20.118  -13.42467      33.62210 
1 1 1 23  3   5  o 222.146 16.173  61.228    8.6143  61.228    8.6143  0.0000    0.0000  222.146 16.173  ?       ?       0.000000       16.17285 
1 1 1 23  3   6  o 253.125 15.593  79.329    9.4826  82.058    14.894  77.469    12.297  252.799 24.719  247.766 20.748  5.032562       32.27264 
1 1 1 23  3   7  o 116.070 16.662  17.000    4.5354  20.362    6.9916  14.558    5.9594  124.660 24.103  105.058 24.021  19.60133       34.02867 
1 1 1 23  3   8  o 256.730 39.170  92.743    23.510  0.0000    0.0000  92.743    23.510  ?       ?       256.730 39.170  0.000000       39.16972 
1 1 1 23  3   9  o 171.460 14.528  36.498    5.9572  29.664    9.1420  41.541    7.8535  149.801 26.234  181.648 18.151  -31.84637      31.90089 
1 1 1 23  3   10 o 351.654 20.440  156.397   17.278  159.682   19.715  145.516   35.879  352.992 23.264  307.335 50.078  45.65735       55.21803 
1 1 1 23  3   11 o 218.399 17.711  59.950    9.2582  59.950    9.2582  0.0000    0.0000  218.399 17.711  ?       ?       0.000000       17.71075 
1 1 1 23  3   12 o 242.860 14.515  73.245    8.4714  77.048    10.645  66.678    13.989  247.304 17.952  224.709 26.283  22.59439       31.82836 
1 1 1 23  3   13 o 82.707  20.404  9.0103    4.0487  8.2725    5.1074  10.258    6.6413  79.380  24.341  87.808  27.886  -8.428215      37.01504 
1 1 1 23  3   14 o 87.870  27.106  10.338    6.3221  0.0000    0.0000  10.338    6.3221  ?       ?       87.870  27.106  0.000000       27.10644 
1 1 1 23  4   0  o 161.627 16.137  32.504    6.2128  36.536    14.184  31.547    6.9111  162.410 37.004  158.503 18.402  3.906998       41.32668 
1 1 1 23  4   1  o 39.548  17.885  -1.8522   3.6521  2.2855    4.9224  -6.9187   5.4469  57.854  23.185  41.107  19.626  16.74701       30.37582 
1 1 1 23  4   2  o 100.950 16.347  12.876    3.8479  14.809    5.6980  11.256    5.2172  106.579 22.832  92.701  23.332  13.87825       32.64526 
1 1 1 23  4   3  o 272.257 11.606  90.676    7.6108  92.519    10.480  88.621    11.070  273.423 15.946  267.018 17.265  6.405548       23.50245 
1 1 1 23  4   4  f 229.487 22.511  66.981    12.311  66.981    12.311  0.0000    0.0000  229.487 22.511  ?       ?       0.000000       22.51074 
1 1 1 23  4   5  o 78.243  19.473  7.9394    3.6637  8.5475    5.5134  7.4585    4.9027  81.548  25.340  76.548  23.912  5.000854       34.84120 
1 1 1 23  4   6  o 72.079  19.344  6.7203    3.4361  8.2199    4.6186  4.8614    5.1423  79.501  22.851  66.944  24.450  12.55639       33.46635 
1 1 1 23  4   7  o 325.325 29.716  139.876   23.082  0.0000    0.0000  139.876   23.082  ?       ?       325.325 29.716  0.000000       29.71578 
1 1 1 23  4   8  o 88.607  15.355  9.9663    3.1657  8.7508    4.6763  10.995    4.3012  81.694  22.830  91.921  19.955  -10.22686      30.32225 
1 1 1 23  4   9  o 94.280  15.445  11.268    3.3940  11.203    4.6346  11.343    4.9841  92.411  21.222  92.692  22.501  -0.2810669     30.93014 
1 1 1 23  4   10 o 106.406 16.446  14.379    4.0887  14.379    4.0887  0.0000    0.0000  106.406 16.446  ?       ?       0.000000       16.44612 
1 1 1 23  4   11 o 177.806 11.340  38.903    4.8427  37.300    5.5958  43.685    9.6650  173.413 13.472  183.759 22.238  -10.34653      25.99983 
1 1 1 23  4   12 o 305.044 23.011  120.313   16.821  119.019   29.134  120.961   20.602  279.967 44.598  300.409 28.758  -20.44116      53.06606 
1 1 1 23  4   13 o 88.111  26.476  10.429    6.0848  0.0000    0.0000  10.429    6.0848  ?       ?       88.111  26.476  0.000000       26.47640 
1 1 1 23  5   0  o 218.172 13.700  58.607    7.1798  53.441    13.937  60.473    8.3769  201.307 29.557  220.921 15.810  -19.61429      33.51972 
1 1 1 23  5   1  o 145.435 11.920  26.016    4.1486  33.896    5.8854  18.234    5.8489  165.339 14.904  119.019 21.129  46.32073       25.85659 
1 1 1 23  5   2  o 113.876 14.817  16.211    3.9769  15.595    4.9358  17.350    6.7147  110.415 19.214  114.754 24.950  -4.339317      31.49054 
1 1 1 23  5   3  o 304.020 25.798  119.052   18.757  119.052   18.757  0.0000    0.0000  304.020 25.798  ?       ?       0.000000       25.79837 
1 1 1 23  5   4  o 48.045  19.155  1.5871    3.3423  -1.8746   4.5239  5.7476    4.9596  44.679  20.081  69.773  24.162  -25.09417      31.41749 
1 1 1 23  5   5  o 90.019  16.692  10.345    3.4942  9.1236    4.0884  13.654    6.7299  83.641  20.426  100.989 27.058  -17.34744      33.90251 
1 1 1 23  5   6  o 180.148 24.473  42.163    10.369  0.0000    0.0000  42.163    10.369  ?       ?       180.148 24.473  0.000000       24.47299 
1 1 1 23  5   7  o 142.327 12.299  25.017    4.1846  30.360    6.6915  21.585    5.3625  154.955 18.236  130.610 17.442  24.34431       25.23403 
1 1 1 23  5   8  o 329.875 17.729  136.198   14.067  147.137   22.089  128.734   18.246  334.687 27.582  315.983 24.100  18.70410       36.62732 
1 1 1 23  5   9  o 108.944 16.553  15.072    4.2170  15.072    4.2170  0.0000    0.0000  108.944 16.553  ?       ?       0.000000       16.55339 
1 1 1 23  5   10 o 85.405  15.766  9.3312    3.1310  5.8144    3.6478  19.171    6.1016  67.351  20.556  121.096 21.666  -53.74454      29.86571 
1 1 1 23  5   11 o 276.832 15.471  95.575    10.299  101.887   15.930  91.043    13.499  279.882 23.802  266.498 21.155  13.38382       31.84389 
1 1 1 23  5   12 o 78.237  26.875  7.7094    6.1313  0.0000    0.0000  7.7094    6.1313  ?       ?       78.237  26.875  0.000000       26.87464 
1 1 1 23  6   0  o 71.916  18.011  6.6735    3.1200  6.2688    3.7300  7.6163    5.6932  70.032  20.654  78.238  25.896  -8.206543      33.12336 
1 1 1 23  6   1  o 49.492  18.541  2.3507    2.9907  6.2254    3.7433  -4.4883   4.9730  69.814  20.716  42.150  19.701  27.66364       28.58834 
1 1 1 23  6   2  o 52.771  20.655  2.2389    3.8221  2.2389    3.8221  0.0000    0.0000  52.771  20.655  ?       ?       0.000000       20.65527 
1 1 1 23  6   3  o 120.095 13.796  17.952    3.9276  17.749    4.6043  18.496    7.5256  118.642 16.523  117.539 27.078  1.103256       31.72098 
1 1 1 23  6   4  o 221.476 14.109  60.631    7.5047  67.633    9.2695  47.309    12.786  232.943 16.591  188.481 29.028  44.46164       33.43504 
1 1 1 23  6   5  o 117.068 25.018  18.194    6.8562  0.0000    0.0000  18.194    6.8562  ?       ?       117.068 25.018  0.000000       25.01768 
1 1 1 23  6   6  o 122.522 15.253  18.834    4.4145  16.103    5.4480  24.053    7.5328  111.285 21.049  135.414 23.916  -24.12937      31.85932 
1 1 1 23  6   7  o 232.213 12.396  66.377    6.9245  60.033    11.575  69.912    8.6412  216.052 22.522  237.208 15.169  -21.15508      27.15383 
1 1 1 23  6   8  o 390.673 20.657  193.735   19.414  193.735   19.414  0.0000    0.0000  390.673 20.657  ?       ?       0.000000       20.65665 
1 1 1 23  6   9  f 96.617  13.954  11.754    3.1606  13.608    3.9120  8.2698    5.3635  103.414 16.201  79.614  25.031  23.79965       29.81669 
1 1 1 23  6   10 o 106.142 13.312  14.108    3.3363  12.145    3.7308  21.944    7.4544  97.437  16.445  128.032 25.014  -30.59490      29.93534 
1 1 1 23  6   11 o 197.045 25.720  51.533    11.944  0.0000    0.0000  51.533    11.944  ?       ?       197.045 25.720  0.000000       25.71990 
1 1 1 23  7   0  o 43.712  17.110  1.4781    2.6224  -0.4714   3.2615  5.0436    4.4108  40.600  17.699  65.665  22.783  -25.06490      28.85052 
1 1 1 23  7   1  o 78.392  17.339  7.9217    3.1944  7.9217    3.1944  0.0000    0.0000  78.392  17.339  ?       ?       0.000000       17.33910 
1 1 1 23  7   2  o 178.219 12.879  39.180    5.5039  40.375    6.6562  36.598    9.7867  180.093 15.458  167.408 24.978  12.68480       29.37446 
1 1 1 23  7   3  o 48.026  17.738  2.3171    2.7186  3.3061    3.4317  0.6506    4.4547  55.378  20.010  50.567  21.330  4.811245       29.24663 
1 1 1 23  7   4  o 201.994 16.199  50.930    7.8335  0.0000    0.0000  50.930    7.8335  ?       ?       201.994 16.199  0.000000       16.19915 
1 1 1 23  7   5  o 178.301 16.329  39.796    6.9510  41.777    8.3642  35.374    12.497  181.424 19.397  159.375 33.543  22.04919       38.74716 
1 1 1 23  7   6  o 37.779  15.800  0.4022    2.4118  -0.0764   3.2397  0.9972    3.6123  41.563  17.879  47.199  19.503  -5.635967      26.45800 
1 1 1 23  7   7  o 126.893 16.546  20.363    4.9482  20.363    4.9482  0.0000    0.0000  126.893 16.546  ?       ?       0.000000       16.54594 
1 1 1 23  7   8  o 189.376 10.970  44.080    4.9939  39.833    6.4457  50.456    7.8986  178.558 15.094  200.486 16.464  -21.92757      22.33539 
1 1 1 23  7   9  o 178.301 12.326  39.305    5.2732  39.093    6.0322  39.993    10.859  177.127 14.226  172.616 26.937  4.511368       30.46288 
1 1 1 23  7   10 o 149.201 20.984  28.883    7.3500  0.0000    0.0000  28.883    7.3500  ?       ?       149.201 20.984  0.000000       20.98413 
1 1 1 23  8   0  o 97.507  20.894  12.414    4.7706  12.414    4.7706  0.0000    0.0000  97.507  20.894  ?       ?       0.000000       20.89414 
1 1 1 23  8   1  o 248.565 13.235  76.176    7.9135  74.948    12.261  77.053    10.360  242.674 21.138  248.124 17.406  -5.449127      27.38215 
1 1 1 23  8   2  o 205.187 11.316  51.677    5.5837  50.973    7.4159  52.599    8.4848  202.408 15.289  204.776 17.325  -2.367630      23.10649 
1 1 1 23  8   3  o 246.975 19.742  77.221    11.673  0.0000    0.0000  77.221    11.673  ?       ?       246.975 19.742  0.000000       19.74204 
1 1 1 23  8   4  o 293.073 13.368  105.984   9.4335  94.191    12.481  121.697   14.407  273.206 19.042  310.502 19.315  -37.29590      27.12304 
1 1 1 23  8   5  o 98.083  12.807  12.022    2.9603  11.886    3.4076  12.440    5.9771  96.908  15.053  96.221  25.372  0.6872940      29.50159 
1 1 1 23  8   6  o 36.863  16.961  -2.3996   3.4728  -3.9350   3.6244  14.811    12.135  34.740  16.418  104.901 37.664  -70.16119      41.08660 
1 1 1 23  8   7  o 218.325 16.965  59.971    8.8720  64.156    10.684  50.675    15.923  224.154 19.951  187.625 36.466  36.52931       41.56729 
1 1 1 23  8   8  o 265.562 14.364  87.674    9.1748  74.958    13.177  99.638    12.782  240.094 23.015  280.161 19.010  -40.06764      29.85087 
1 1 1 23  8   9  o 184.438 29.089  46.432    12.524  0.0000    0.0000  46.432    12.524  ?       ?       184.438 29.089  0.000000       29.08909 
1 1 1 23  9   0  o 168.968 11.750  35.154    4.7633  36.024    5.2675  31.254    11.157  170.721 12.875  150.496 31.709  20.22491       34.22315 
1 1 1 23  9   1  o 61.131  19.506  4.6514    3.2464  7.1751    4.0625  0.1928    5.3999  74.247  21.459  53.777  23.107  20.46962       31.53463 
1 1 1 23  9   2  o 140.752 27.158  26.612    8.8941  0.0000    0.0000  26.612    8.8941  ?       ?       140.752 27.158  0.000000       27.15790 
1 1 1 23  9   3  o 269.790 19.917  92.376    12.881  80.343    18.763  103.103   17.715  241.617 33.030  279.975 26.525  -38.35857      42.36228 
1 1 1 23  9   4  o 220.423 13.469  60.141    7.1335  59.121    8.6301  62.341    12.675  217.161 16.586  218.444 24.452  -1.282776      29.54705 
1 1 1 23  9   5  o 92.810  18.751  11.205    4.0568  10.869    5.4552  11.620    6.0679  89.984  24.470  92.722  26.041  -2.737511      35.73393 
1 1 1 23  9   6  o 228.219 20.969  66.957    11.424  66.957    11.424  0.0000    0.0000  228.219 20.969  ?       ?       0.000000       20.96905 
1 1 1 23  9   7  o 278.550 14.459  96.524    9.6902  77.584    13.913  114.366   13.504  243.387 23.989  300.319 18.718  -56.93225      30.42805 
1 1 1 23  9   8  o 81.633  22.811  8.8849    4.6686  6.2822    5.8402  13.492    7.7705  72.666  26.124  98.659  29.979  -25.99291      39.76461 
1 1 1 23  10  0  o 314.497 13.860  122.329   10.497  121.333   14.526  123.418   15.186  309.588 19.535  311.678 20.293  -2.090179      28.16746 
1 1 1 23  10  1  o 164.999 16.570  34.250    6.5113  39.297    8.9455  28.564    9.4957  174.451 21.708  145.193 28.106  29.25778       35.51288 
1 1 1 23  10  2  o 166.542 17.347  35.045    6.8726  39.258    9.5071  30.433    9.9464  173.430 23.295  149.583 28.584  23.84651       36.87405 
1 1 1 23  10  3  f 95.938  14.766  11.658    3.3105  10.502    3.8123  15.202    6.6758  89.948  18.182  105.738 26.269  -15.78969      31.94714 
1 1 1 23  10  4  o 331.603 16.546  137.841   13.204  136.509   16.764  140.019   21.430  325.961 21.422  323.740 27.684  2.220947       35.00383 
1 1 1 23  10  5  o 70.616  21.707  6.4670    4.0587  6.4670    4.0587  0.0000    0.0000  70.616  21.707  ?       ?       0.000000       21.70715 
1 1 1 23  10  6  o 215.908 12.993  57.768    6.7413  57.194    9.9384  58.258    9.1747  211.340 19.706  214.378 17.890  -3.038651      26.61487 
1 1 1 23  10  7  o 128.400 18.975  21.264    5.7052  30.520    7.2080  5.7391    9.3352  153.806 19.876  79.001  31.835  74.80515       37.52985 
1 1 1 23  11  0  o 80.895  24.147  8.6565    5.0739  24.072    9.5020  2.5079    6.0010  131.440 30.529  61.919  25.312  69.52112       39.65790 
1 1 1 23  11  1  f 93.488  16.273  11.196    3.5396  8.0015    4.1690  19.446    6.6995  77.826  21.484  120.793 23.820  -42.96722      32.07746 
1 1 1 23  11  2  o 119.227 11.929  17.651    3.3877  19.942    4.3736  14.215    5.3564  125.951 14.657  103.449 22.117  22.50144       26.53274 
1 1 1 23  11  3  o 141.070 11.390  24.599    3.8462  28.981    5.0670  18.641    5.9081  152.352 13.930  119.120 21.327  33.23185       25.47320 
1 1 1 23  11  4  o 113.131 18.530  16.540    4.8860  16.540    4.8860  0.0000    0.0000  113.131 18.530  ?       ?       0.000000       18.53024 
1 1 1 23  11  5  o 138.507 12.314  23.823    4.0747  20.491    5.7099  27.281    5.8165  125.769 19.431  146.649 16.728  -20.87976      25.63898 
1 1 1 23  12  0  o 89.647  30.480  10.705    7.8828  0.0000    0.0000  10.705    7.8828  ?       ?       89.647  30.480  0.000000       30.48036 
1 1 1 23  12  1  o 331.208 17.132  138.180   13.652  138.083   16.667  138.377   23.801  327.516 21.193  316.268 31.593  11.24789       38.04310 
1 1 1 23  12  2  o 205.489 16.002  53.097    7.8758  51.639    9.7238  55.878    13.429  200.170 20.406  202.789 28.190  -2.618866      34.80078 
1 1 1 23  12  3  o 84.366  21.438  9.4890    4.3748  9.4890    4.3748  0.0000    0.0000  84.366  21.438  ?       ?       0.000000       21.43800 
1 1 1 23  13  0  o 192.742 18.012  47.297    8.2845  53.539    15.938  44.986    9.6977  191.939 35.708  185.580 22.077  6.358749       41.98140 
1 1 1 23  13  1  o 184.169 12.241  42.005    5.4119  42.750    5.9855  38.669    12.669  185.313 13.471  164.499 33.049  20.81339       35.68858 
1 1 1 24  -12 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -12 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -12 5  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -12 6  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -12 7  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -12 8  o 112.215 37.892  17.126    12.181  17.126    12.181  0.0000    0.0000  112.215 37.892  ?       ?       0.000000       37.89199 
1 1 1 24  -11 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -11 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -11 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -11 3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -11 4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -11 5  o 230.059 20.029  66.853    11.014  67.290    15.216  66.373    15.962  225.854 28.542  223.039 30.437  2.814743       41.72623 
1 1 1 24  -11 6  o 190.275 25.960  47.275    11.615  0.0000    0.0000  47.275    11.615  ?       ?       190.275 25.960  0.000000       25.96011 
1 1 1 24  -11 7  o 116.983 23.348  17.941    6.3629  15.799    8.4842  20.695    9.6195  107.752 30.971  122.559 32.126  -14.80727      44.62361 
1 1 1 24  -11 8  o 152.734 18.181  29.450    6.5727  33.724    9.4224  25.400    9.1730  160.617 25.122  137.458 28.575  23.15912       38.04747 
1 1 1 24  -11 9  o 344.088 18.913  148.441   15.650  134.101   20.364  169.131   24.461  321.326 26.485  359.168 28.442  -37.84131      38.86406 
1 1 1 24  -11 10 o 313.213 19.466  123.361   14.647  118.993   16.095  144.404   35.326  305.958 21.936  309.315 48.932  -3.356293      53.62408 
1 1 1 24  -11 11 o 246.457 15.858  75.469    9.3858  60.345    13.693  88.871    12.890  214.499 27.042  265.199 20.287  -50.70016      33.80564 
1 1 1 24  -10 0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -10 1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -10 2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -10 3  o 178.809 15.784  39.822    6.7440  37.676    9.1501  42.375    9.9786  171.126 22.708  181.329 23.334  -10.20213      32.55954 
1 1 1 24  -10 4  o 68.701  25.229  5.1048    5.4863  0.8361    6.9479  12.174    8.9413  62.058  26.426  96.743  32.463  -34.68543      41.85941 
1 1 1 24  -10 5  o 82.166  31.532  6.9349    8.7754  0.0000    0.0000  6.9349    8.7754  ?       ?       82.166  31.532  0.000000       31.53238 
1 1 1 24  -10 6  o 299.534 17.310  111.827   12.465  102.987   15.137  130.451   21.970  284.535 22.211  314.763 29.246  -30.22794      36.72390 
1 1 1 24  -10 7  o 79.259  26.545  7.8293    5.9786  9.5814    8.1667  5.8060    8.7764  88.192  30.974  79.362  31.229  8.829536       43.98472 
1 1 1 24  -10 8  o 109.332 27.714  16.096    7.3238  15.776    10.380  16.413    10.335  107.822 34.925  109.596 34.784  -1.774239      49.29145 
1 1 1 24  -10 9  o 66.010  27.484  2.1120    7.2507  2.1120    7.2507  0.0000    0.0000  66.010  27.484  ?       ?       0.000000       27.48375 
1 1 1 24  -10 10 o 58.115  24.100  1.5747    5.5439  -1.8851   7.2561  6.4268    8.5928  57.761  25.734  80.330  31.103  -22.56850      40.36923 
1 1 1 24  -10 11 o 102.753 28.810  14.267    7.4335  19.740    12.004  10.864    9.4670  118.567 37.470  93.420  33.299  25.14775       50.12805 
1 1 1 24  -10 12 o 74.266  28.311  5.6048    7.0430  5.1975    10.846  5.9019    9.2614  82.970  33.986  80.611  31.967  2.359573       46.65776 
1 1 1 24  -9  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 24  -9  1  o 284.689 20.927  102.480   14.283  97.068    16.698  117.235   27.571  274.042 25.532  287.667 40.846  -13.62531      48.16913 
1 1 1 24  -9  2  o 170.749 19.877  36.955    8.0410  36.921    9.0099  37.090    17.824  169.534 22.574  157.734 44.747  11.80008       50.11833 
1 1 1 24  -9  3  f 174.426 20.777  38.692    8.5777  39.944    9.7983  34.585    17.746  175.983 23.661  152.380 45.078  23.60306       50.91038 
1 1 1 24  -9  4  o 65.864  27.464  1.9764    7.2558  14.771    13.916  -2.8001   8.5030  108.532 40.124  61.357  27.558  47.17577       48.67614 
1 1 1 24  -9  5  o 222.523 17.625  61.876    9.3913  48.282    13.918  73.239    12.725  189.434 31.541  239.895 22.224  -50.46121      38.58395 
1 1 1 24  -9  6  f 184.496 16.038  42.389    7.0725  41.116    10.058  43.635    9.9471  178.410 23.956  184.405 22.830  -5.994797      33.09257 
1 1 1 24  -9  7  o 114.932 24.769  17.456    6.6699  19.178    10.150  16.147    8.8486  117.796 33.881  108.906 31.727  8.889954       46.41677 
1 1 1 24  -9  8  o 246.225 22.476  77.361    13.214  77.361    13.214  0.0000    0.0000  246.225 22.476  ?       ?       0.000000       22.47609 
1 1 1 24  -9  9  o 77.673  26.273  7.4515    5.8560  8.0592    7.9472  6.7295    8.6621  83.359  30.403  81.299  31.295  2.059883       43.63204 
1 1 1 24  -9  10 o 180.315 19.690  41.215    8.4322  66.795    13.455  24.670    10.821  227.045 24.957  133.053 33.665  93.99234       41.90737 
1 1 1 24  -9  11 o 133.938 34.761  25.210    11.336  0.0000    0.0000  25.210    11.336  ?       ?       133.938 34.761  0.000000       34.76076 
1 1 1 24  -9  12 o 258.496 14.703  82.731    9.1380  85.904    12.094  78.508    13.951  261.083 19.323  246.944 23.690  14.13972       30.57151 
1 1 1 24  -9  13 o 167.628 20.560  35.876    8.1466  39.999    17.138  34.673    9.2597  163.840 42.848  163.070 24.258  0.7703705      49.23775 
1 1 1 24  -8  0  o 212.257 16.330  56.062    8.3038  63.732    10.288  41.727    14.065  225.183 19.104  173.969 34.706  51.21455       39.61638 
1 1 1 24  -8  1  o 272.773 22.647  94.662    14.780  94.662    14.780  0.0000    0.0000  272.773 22.647  ?       ?       0.000000       22.64705 
1 1 1 24  -8  2  o 102.879 26.495  14.100    6.6206  11.353    7.9213  20.465    12.059  93.581  30.523  121.280 37.440  -27.69884      48.30556 
1 1 1 24  -8  3  o 84.046  26.093  9.1167    5.8475  4.2560    8.2998  13.907    8.2398  74.633  30.037  101.973 30.847  -27.34031      43.05562 
1 1 1 24  -8  4  o 156.347 27.143  32.216    9.8738  0.0000    0.0000  32.216    9.8738  ?       ?       156.347 27.143  0.000000       27.14251 
1 1 1 24  -8  5  o 84.584  24.068  9.3509    5.1489  12.056    6.9716  6.1047    7.6371  95.406  28.262  77.508  29.497  17.89732       40.85078 
1 1 1 24  -8  6  o 130.315 21.426  21.853    6.5067  33.027    9.4132  11.630    9.0042  159.117 25.354  95.475  32.574  63.64278       41.27850 
1 1 1 24  -8  7  o 134.073 25.713  23.685    8.0203  23.685    8.0203  0.0000    0.0000  134.073 25.713  ?       ?       0.000000       25.71340 
1 1 1 24  -8  8  o 114.680 22.072  17.105    5.8892  18.219    8.2110  15.925    8.4513  116.007 29.311  108.321 30.839  7.685707       42.54672 
1 1 1 24  -8  9  o 54.958  23.566  0.2268    5.5946  -8.3328   7.9662  8.5576    7.8589  51.180  24.233  84.690  30.322  -33.51011      38.81542 
1 1 1 24  -8  10 o 221.315 25.671  63.740    13.462  0.0000    0.0000  63.740    13.462  ?       ?       221.315 25.671  0.000000       25.67149 
1 1 1 24  -8  11 o 66.481  25.407  4.2894    5.6816  -1.5170   7.6459  11.449    8.4902  59.977  26.586  93.912  31.635  -33.93497      41.32279 
1 1 1 24  -8  12 o 239.019 20.540  72.484    11.738  75.642    16.865  69.516    16.346  237.933 30.028  227.644 30.510  10.28877       42.80781 
1 1 1 24  -8  13 o 114.073 27.598  17.594    7.5170  17.594    7.5170  0.0000    0.0000  114.073 27.598  ?       ?       0.000000       27.59762 
1 1 1 24  -7  0  o 130.041 26.522  22.403    8.0441  22.403    8.0441  0.0000    0.0000  130.041 26.522  ?       ?       0.000000       26.52191 
1 1 1 24  -7  1  o 65.697  25.004  4.1561    5.4879  4.4599    7.3463  3.7724    8.2551  72.336  28.538  73.386  29.804  -1.049454      41.26431 
1 1 1 24  -7  2  o 110.276 24.001  15.979    6.2081  14.688    7.8759  18.096    10.088  104.581 29.770  114.993 33.980  -10.41177      45.17633 
1 1 1 24  -7  3  o 141.451 31.983  27.252    10.665  0.0000    0.0000  27.252    10.665  ?       ?       141.451 31.983  0.000000       31.98334 
1 1 1 24  -7  4  o 181.895 15.194  41.037    6.6112  38.573    8.6301  44.538    10.285  174.239 20.935  186.294 23.383  -12.05542      31.38497 
1 1 1 24  -7  5  o 74.760  25.885  6.6569    5.6921  -2.0170   7.4442  18.868    8.8324  58.522  26.070  117.891 30.726  -59.36951      40.29509 
1 1 1 24  -7  6  o 155.989 20.643  30.977    7.5835  30.977    7.5835  0.0000    0.0000  155.989 20.643  ?       ?       0.000000       20.64335 
1 1 1 24  -7  7  o 280.369 16.081  97.461    10.839  90.539    15.246  104.535   15.412  265.934 24.005  286.894 22.430  -20.95947      32.85328 
1 1 1 24  -7  8  o 125.625 22.933  20.528    6.6992  24.540    8.8790  15.226    10.208  135.520 28.063  106.520 34.643  29.00018       44.58308 
1 1 1 24  -7  9  o 156.487 31.876  33.366    11.633  0.0000    0.0000  33.366    11.633  ?       ?       156.487 31.876  0.000000       31.87641 
1 1 1 24  -7  10 o 70.646  25.396  5.6641    5.5191  8.5955    8.2981  3.3386    7.3909  85.490  31.085  69.381  28.193  16.10946       41.96508 
1 1 1 24  -7  11 f 57.033  23.523  1.6588    5.2421  0.2457    6.8854  3.6073    8.0851  60.396  26.024  72.088  29.414  -11.69182      39.27366 
1 1 1 24  -7  12 o 144.741 24.791  27.540    8.3515  27.540    8.3515  0.0000    0.0000  144.741 24.791  ?       ?       0.000000       24.79094 
1 1 1 24  -7  13 o 291.581 16.666  106.027   11.683  104.243   16.441  107.847   16.604  284.157 24.196  289.206 23.997  -5.049622      34.07801 
1 1 1 24  -7  14 o 204.717 15.975  52.286    7.8329  49.782    10.351  55.641    11.982  196.824 22.169  206.890 24.460  -10.06590      33.01175 
1 1 1 24  -6  0  o 90.624  23.347  10.788    5.1395  8.0675    7.8621  12.818    6.7916  83.559  30.275  98.160  27.543  -14.60095      40.92926 
1 1 1 24  -6  1  f 207.138 18.130  53.696    8.9754  58.689    11.904  47.119    13.663  214.187 23.401  187.594 31.268  26.59285       39.05531 
1 1 1 24  -6  2  o 188.481 21.847  45.229    9.7572  0.0000    0.0000  45.229    9.7572  ?       ?       188.481 21.847  0.000000       21.84671 
1 1 1 24  -6  3  o 55.787  23.609  0.6986    5.4876  -0.9063   7.6777  2.3747    7.8462  61.558  26.988  68.956  28.640  -7.398613      39.35270 
1 1 1 24  -6  4  o 199.207 15.315  49.178    7.3088  49.940    9.7979  48.223    10.974  198.654 20.734  193.701 23.979  4.953690       31.70015 
1 1 1 24  -6  5  f 94.180  28.299  11.692    6.9516  11.692    6.9516  0.0000    0.0000  94.180  28.299  ?       ?       0.000000       28.29937 
1 1 1 24  -6  6  o 252.297 14.841  78.633    8.9997  66.577    15.440  84.836    11.076  224.900 29.119  260.862 17.691  -35.96173      34.07234 
1 1 1 24  -6  7  o 248.162 14.691  76.072    8.7621  73.595    12.124  78.781    12.678  241.228 21.027  249.518 21.248  -8.290039      29.89340 
1 1 1 24  -6  8  o 205.870 21.285  53.830    10.426  0.0000    0.0000  53.830    10.426  ?       ?       205.870 21.285  0.000000       21.28461 
1 1 1 24  -6  9  o 337.576 21.230  144.029   17.215  128.470   24.119  160.186   24.577  309.380 32.790  349.041 29.440  -39.66061      44.06748 
1 1 1 24  -6  10 o 288.498 15.913  103.301   11.041  104.615   13.362  100.473   19.602  288.493 19.296  275.209 29.987  13.28479       35.65872 
1 1 1 24  -6  11 o 388.296 22.801  192.441   21.280  198.565   30.714  186.787   29.512  382.668 33.586  371.483 33.258  11.18542       47.26628 
1 1 1 24  -6  12 o 183.907 17.583  42.524    7.7117  32.757    9.1753  66.024    14.233  158.039 24.869  224.145 26.834  -66.10645      36.58567 
1 1 1 24  -6  13 o 131.757 19.260  22.203    5.9454  26.278    8.1631  17.599    8.6766  141.152 24.863  112.964 30.919  28.18725       39.67544 
1 1 1 24  -6  14 o 284.762 30.674  108.937   20.756  0.0000    0.0000  108.937   20.756  ?       ?       284.762 30.674  0.000000       30.67434 
1 1 1 24  -5  0  o 187.318 14.305  43.375    6.4203  47.182    9.4743  40.143    8.7307  193.043 20.649  177.883 20.717  15.16061       29.25045 
1 1 1 24  -5  1  o 111.453 27.257  16.578    7.2723  0.0000    0.0000  16.578    7.2723  ?       ?       111.453 27.257  0.000000       27.25701 
1 1 1 24  -5  2  o 248.474 16.835  76.733    10.039  74.202    14.270  79.213    14.126  240.264 24.964  248.994 23.788  -8.729492      34.48309 
1 1 1 24  -5  3  o 102.876 22.844  13.846    5.5259  16.135    8.1129  11.866    7.5474  109.440 29.875  95.104  29.663  14.33522       42.09993 
1 1 1 24  -5  4  o 360.977 18.864  162.700   16.383  152.574   21.725  176.048   24.944  344.165 26.347  368.079 28.287  -23.91397      38.65617 
1 1 1 24  -5  5  o 140.583 21.086  25.287    6.9360  25.864    7.6693  22.691    16.255  141.380 23.279  127.371 43.758  14.00851       49.56470 
1 1 1 24  -5  6  o 52.519  21.467  1.4768    4.3158  7.5354    6.0353  -4.8632   6.1739  78.509  26.671  47.873  22.233  30.63577       34.72234 
1 1 1 24  -5  7  o 204.579 20.330  52.900    9.9082  0.0000    0.0000  52.900    9.9082  ?       ?       204.579 20.330  0.000000       20.32979 
1 1 1 24  -5  8  o 302.577 16.822  113.787   12.240  108.596   18.511  117.820   16.315  289.294 26.809  304.617 22.340  -15.32309      34.89728 
1 1 1 24  -5  9  o 93.003  21.774  11.326    4.8022  13.240    7.8337  10.173    6.0781  99.487  30.074  88.062  26.462  11.42503       40.05818 
1 1 1 24  -5  10 o 137.099 20.531  24.092    6.5866  15.842    9.1501  32.964    9.4889  107.762 32.487  158.484 25.678  -50.72265      41.40925 
1 1 1 24  -5  11 o 108.529 24.951  15.682    6.4005  15.682    6.4005  0.0000    0.0000  108.529 24.951  ?       ?       0.000000       24.95066 
1 1 1 24  -5  12 o 50.788  21.979  -0.1829   4.9535  -2.6052   6.9840  2.2693    7.0269  55.176  24.862  65.384  27.126  -10.20835      36.79567 
1 1 1 24  -5  13 o 133.347 19.079  22.721    5.9673  27.022    7.4588  15.074    9.9462  144.367 22.103  105.001 34.200  39.36584       40.72058 
1 1 1 24  -5  14 o 221.252 23.049  63.176    12.131  0.0000    0.0000  63.176    12.131  ?       ?       221.252 23.049  0.000000       23.04876 
1 1 1 24  -4  0  o 60.408  26.222  -0.2972   7.0951  0.0000    0.0000  -0.2972   7.0951  ?       ?       60.408  26.222  0.000000       26.22233 
1 1 1 24  -4  1  o 69.443  25.552  5.1503    5.6324  -2.5045   8.2457  11.846    7.7119  60.963  27.278  95.142  30.029  -34.17974      40.56850 
1 1 1 24  -4  2  o 184.547 15.834  42.314    6.9866  46.754    11.726  39.870    8.6994  189.586 26.328  177.327 20.710  12.25957       33.49749 
1 1 1 24  -4  3  o 135.813 21.000  23.610    6.6637  26.232    10.694  21.945    8.5197  138.585 32.526  128.148 28.295  10.43774       43.11119 
1 1 1 24  -4  4  o 278.785 22.839  98.758    15.237  98.758    15.237  0.0000    0.0000  278.785 22.839  ?       ?       0.000000       22.83863 
1 1 1 24  -4  5  o 246.373 15.559  75.152    9.2070  80.473    16.285  72.653    11.162  248.568 27.602  240.577 19.382  7.991486       33.72754 
1 1 1 24  -4  6  o 170.097 17.411  36.235    7.0491  39.673    10.027  32.874    9.9119  175.198 24.364  158.076 26.937  17.12172       36.32121 
1 1 1 24  -4  7  o 197.757 20.426  49.493    9.6119  0.0000    0.0000  49.493    9.6119  ?       ?       197.757 20.426  0.000000       20.42601 
1 1 1 24  -4  8  o 66.011  23.613  4.8859    4.7650  2.3645    6.3940  8.0353    7.1459  63.647  26.086  81.994  28.959  -18.34711      38.97555 
1 1 1 24  -4  9  o 132.155 16.642  21.961    5.1921  21.159    6.4262  23.469    8.8113  128.010 21.559  132.156 28.459  -4.146210      35.70300 
1 1 1 24  -4  10 o 138.725 28.185  25.814    9.1171  25.814    9.1171  0.0000    0.0000  138.725 28.185  ?       ?       0.000000       28.18467 
1 1 1 24  -4  11 o 60.122  22.174  3.7921    4.2457  -2.8320   5.8647  11.087    6.1544  49.655  22.538  91.269  26.422  -41.61317      34.72916 
1 1 1 24  -4  12 o 51.829  21.147  1.5353    4.1787  3.8869    5.9828  -0.7045   5.8390  66.068  25.848  53.765  23.555  12.30392       34.97031 
1 1 1 24  -4  13 o 288.504 23.700  107.415   16.362  0.0000    0.0000  107.415   16.362  ?       ?       288.504 23.700  0.000000       23.69975 
1 1 1 24  -4  14 o 190.667 18.359  45.946    8.3466  35.254    18.059  48.850    9.4122  150.649 45.688  195.744 20.207  -45.09483      49.95672 
1 1 1 24  -3  0  o 171.758 15.681  36.676    6.4308  38.694    10.611  35.504    8.0849  172.156 26.368  167.300 20.441  4.855743       33.36295 
1 1 1 24  -3  1  o 107.648 21.893  15.056    5.4958  15.394    8.1539  14.775    7.4396  106.974 30.237  105.060 28.579  1.913849       41.60581 
1 1 1 24  -3  2  o 243.080 16.979  73.480    9.9013  72.921    15.878  73.836    12.665  236.123 28.425  241.322 21.980  -5.198761      35.93192 
1 1 1 24  -3  3  o 124.584 31.134  21.086    9.3374  21.086    9.3374  0.0000    0.0000  124.584 31.134  ?       ?       0.000000       31.13399 
1 1 1 24  -3  4  o 186.835 16.821  43.529    7.5060  46.219    9.7546  39.623    11.753  190.669 21.569  172.818 29.208  17.85025       36.30902 
1 1 1 24  -3  5  o 152.941 16.154  29.202    5.8747  29.010    8.5129  29.376    8.1175  149.388 24.449  150.940 23.002  -1.551987      33.56815 
1 1 1 24  -3  6  o 140.208 23.511  25.506    7.6768  0.0000    0.0000  25.506    7.6768  ?       ?       140.208 23.511  0.000000       23.51065 
1 1 1 24  -3  7  o 240.050 15.576  71.422    8.9782  80.393    12.541  61.990    12.859  252.248 20.777  219.257 24.724  32.99144       32.29472 
1 1 1 24  -3  8  o 75.306  23.423  7.2316    4.7094  5.6295    8.2598  8.0033    5.7324  77.710  30.380  79.617  25.966  -1.906593      39.96438 
1 1 1 24  -3  9  o 217.836 21.568  60.410    11.194  60.410    11.194  0.0000    0.0000  217.836 21.568  ?       ?       0.000000       21.56811 
1 1 1 24  -3  10 o 67.154  23.062  5.3701    4.5152  3.3105    6.7101  7.0743    6.1037  67.043  26.999  76.732  26.791  -9.689369      38.03531 
1 1 1 24  -3  11 o 263.255 14.496  85.793    9.1773  90.933    12.773  80.308    13.195  268.170 19.869  250.637 22.030  17.53287       29.66704 
1 1 1 24  -3  12 o 392.988 26.045  201.277   24.571  0.0000    0.0000  201.277   24.571  ?       ?       392.988 26.045  0.000000       26.04490 
1 1 1 24  -3  13 o 85.435  25.732  9.6553    5.7427  10.474    6.3003  5.6354    13.961  88.738  27.001  90.006  37.851  -1.267624      46.49445 
1 1 1 24  -3  14 o 283.608 15.215  99.974    10.380  97.912    18.142  100.977   12.656  271.550 28.078  283.021 18.625  -11.47104      33.69398 
1 1 1 24  -2  0  o 190.825 16.159  45.280    7.3746  41.951    9.4014  50.604    11.890  181.427 21.907  197.739 25.499  -16.31200      33.61710 
1 1 1 24  -2  1  o 52.200  22.431  0.0153    5.0886  -8.6977   9.2631  3.7813    6.0899  56.264  26.485  66.577  26.069  -10.31327      37.16190 
1 1 1 24  -2  2  o 229.751 25.905  68.212    14.119  68.212    14.119  0.0000    0.0000  229.751 25.905  ?       ?       0.000000       25.90529 
1 1 1 24  -2  3  o 133.181 16.370  22.228    5.1528  19.111    7.4041  25.156    7.1756  120.089 26.271  139.896 21.969  -19.80683      34.24579 
1 1 1 24  -2  4  o 235.713 14.352  68.560    8.1283  64.079    14.209  70.739    9.9100  221.824 27.094  238.266 17.347  -16.44183      32.17097 
1 1 1 24  -2  5  o 269.978 22.697  92.707    14.657  0.0000    0.0000  92.707    14.657  ?       ?       269.978 22.697  0.000000       22.69744 
1 1 1 24  -2  6  o 48.263  21.501  -1.5883   5.0646  -5.9169   8.4212  0.8645    6.3392  56.354  26.101  59.779  25.340  -3.424221      36.37833 
1 1 1 24  -2  7  o 206.066 16.368  52.871    8.0762  55.823    10.580  48.749    12.503  209.671 21.191  192.514 27.697  17.15787       34.87347 
1 1 1 24  -2  8  o 82.560  30.153  7.8330    7.8207  7.8330    7.8207  0.0000    0.0000  82.560  30.153  ?       ?       0.000000       30.15311 
1 1 1 24  -2  9  o 51.580  21.661  0.8049    4.5621  2.0027    6.8268  -0.1616   6.1324  64.219  26.697  56.428  24.437  7.791054       36.19293 
1 1 1 24  -2  10 o 310.845 15.622  119.890   11.686  111.554   20.801  123.734   14.126  289.375 30.219  313.964 18.721  -24.58801      35.54781 
1 1 1 24  -2  11 o 214.241 25.654  60.071    13.005  0.0000    0.0000  60.071    13.005  ?       ?       214.241 25.654  0.000000       25.65397 
1 1 1 24  -2  12 o 76.858  22.819  7.7054    4.5407  15.005    8.1962  4.4730    5.4542  104.521 30.559  66.160  24.985  38.36061       39.47308 
1 1 1 24  -2  13 o 327.194 17.882  134.423   14.072  138.001   17.983  128.771   22.602  327.559 22.883  308.963 30.707  18.59662       38.29620 
1 1 1 24  -2  14 o 94.218  30.111  11.918    7.7339  11.918    7.7339  0.0000    0.0000  94.218  30.111  ?       ?       0.000000       30.11144 
1 1 1 24  -1  0  o 400.154 22.003  202.230   21.174  173.911   41.439  212.236   24.633  338.900 52.332  407.206 25.179  -68.30582      58.07407 
1 1 1 24  -1  1  o 107.333 25.942  15.289    6.6469  15.289    6.6469  0.0000    0.0000  107.333 25.942  ?       ?       0.000000       25.94158 
1 1 1 24  -1  2  o 155.880 16.010  30.299    5.9395  25.003    8.0820  36.518    8.7582  138.224 25.145  169.071 21.976  -30.84679      33.39497 
1 1 1 24  -1  3  o 167.446 15.162  34.815    6.0631  36.359    7.4860  31.871    10.337  170.007 18.539  154.801 28.717  15.20636       34.18143 
1 1 1 24  -1  4  o 62.254  25.873  1.7636    6.4090  0.0000    0.0000  1.7636    6.4090  ?       ?       62.254  25.873  0.000000       25.87311 
1 1 1 24  -1  5  o 187.119 14.701  43.369    6.5877  37.416    7.9863  56.042    11.653  172.010 19.579  209.023 23.499  -37.01361      30.58680 
1 1 1 24  -1  6  o 279.451 14.223  96.320    9.5639  88.776    14.467  102.176   12.746  263.797 22.944  285.725 18.579  -21.92709      29.52309 
1 1 1 24  -1  7  o 262.235 20.730  86.947    13.017  86.947    13.017  0.0000    0.0000  262.235 20.730  ?       ?       0.000000       20.72962 
1 1 1 24  -1  8  o 93.427  27.998  11.589    6.8113  17.163    8.4969  1.5673    11.394  112.138 30.558  77.963  33.533  34.17548       45.36824 
1 1 1 24  -1  9  o 304.756 17.360  115.934   12.720  119.559   16.268  110.230   20.405  306.383 22.142  288.205 29.753  18.17847       37.08837 
1 1 1 24  -1  10 o 86.012  26.789  9.6965    6.1582  0.0000    0.0000  9.6965    6.1582  ?       ?       86.012  26.789  0.000000       26.78919 
1 1 1 24  -1  11 o 73.530  22.684  6.9625    4.4275  4.9107    6.5303  8.7080    6.0233  70.612  27.175  82.092  26.605  -11.48052      38.03016 
1 1 1 24  -1  12 o 299.447 15.549  111.572   11.202  94.898    15.884  128.074   15.801  270.085 24.631  317.266 20.743  -47.18176      32.20183 
1 1 1 24  -1  13 o 187.506 17.621  44.355    7.8832  39.646    9.2679  56.675    14.992  174.862 22.473  203.366 31.557  -28.50378      38.74089 
1 1 1 24  0   0  o 193.738 25.316  48.600    11.558  48.600    11.558  0.0000    0.0000  193.738 25.316  ?       ?       0.000000       25.31622 
1 1 1 24  0   1  o 84.511  22.341  9.3333    4.6266  12.054    6.0730  5.5697    7.1423  95.424  25.764  74.783  28.510  20.64092       38.42605 
1 1 1 24  0   2  o 285.746 15.069  100.873   10.359  89.502    17.546  106.958   12.835  261.740 28.211  292.715 18.253  -30.97430      33.60121 
1 1 1 24  0   3  o 313.621 22.769  124.990   17.122  0.0000    0.0000  124.990   17.122  ?       ?       313.621 22.769  0.000000       22.76888 
1 1 1 24  0   4  o 225.360 14.630  62.786    7.9166  72.190    13.579  57.943    9.7441  237.168 24.047  214.727 18.992  22.44145       30.64217 
1 1 1 24  0   5  f 85.265  21.886  9.5170    4.5278  4.2455    6.3191  15.079    6.4909  68.508  26.632  106.495 25.570  -37.98798      36.91986 
1 1 1 24  0   6  o 302.174 18.646  114.347   13.537  103.448   19.229  125.056   19.060  280.486 28.805  311.217 25.593  -30.73099      38.53246 
1 1 1 24  0   7  o 88.646  26.380  10.352    6.0631  10.352    6.0631  0.0000    0.0000  88.646  26.380  ?       ?       0.000000       26.38040 
1 1 1 24  0   8  o 205.768 14.320  52.420    7.0693  51.057    9.9814  53.791    10.014  200.258 20.955  205.861 20.417  -5.602539      29.25718 
1 1 1 24  0   9  o 216.446 19.061  59.129    9.8587  60.528    19.866  58.671    11.356  203.520 41.831  213.909 22.317  -10.38895      47.41185 
1 1 1 24  0   10 o 224.325 20.304  63.982    10.877  49.476    17.466  73.172    13.902  183.856 40.449  237.282 24.626  -53.42567      47.35557 
1 1 1 24  0   11 o 178.351 13.947  39.492    5.9576  40.416    8.4071  38.560    8.4437  177.951 19.910  173.467 20.562  4.483398       28.62121 
1 1 1 24  0   12 o 334.070 15.626  138.934   12.568  147.745   17.441  129.418   18.125  340.121 21.348  316.041 23.933  24.08011       32.07074 
1 1 1 24  0   13 o 415.260 36.186  242.247   35.916  242.247   35.916  0.0000    0.0000  415.260 36.186  ?       ?       0.000000       36.18567 
1 1 1 24  1   0  o 371.962 21.611  174.762   19.323  172.487   22.146  182.018   39.552  366.658 25.171  351.517 47.846  15.14090       54.06349 
1 1 1 24  1   1  o 226.920 14.215  63.560    7.7482  56.671    9.3074  79.111    13.984  212.669 18.306  248.709 23.571  -36.03978      29.84474 
1 1 1 24  1   2  o 355.930 23.447  161.396   20.036  0.0000    0.0000  161.396   20.036  ?       ?       355.930 23.447  0.000000       23.44719 
1 1 1 24  1   3  o 197.393 14.103  48.152    6.6767  47.257    8.1180  50.023    11.738  194.338 17.489  196.343 25.354  -2.004349      30.80066 
1 1 1 24  1   4  o 184.961 13.699  42.261    6.0739  37.016    8.5135  47.698    8.6682  170.342 21.156  194.730 18.666  -24.38791      28.21391 
1 1 1 24  1   5  o 190.689 13.880  44.946    6.3461  44.079    7.7126  46.764    11.167  187.659 17.215  189.773 24.979  -2.114609      30.33647 
1 1 1 24  1   6  o 100.699 26.622  13.574    6.5694  13.574    6.5694  0.0000    0.0000  100.699 26.622  ?       ?       0.000000       26.62193 
1 1 1 24  1   7  o 146.209 14.169  26.567    4.9387  30.242    7.4208  23.645    6.6170  153.826 20.491  135.590 20.883  18.23537       29.25761 
1 1 1 24  1   8  o 190.779 15.643  45.350    7.1415  47.676    11.255  43.782    9.2400  191.234 24.973  185.133 21.046  6.100876       32.65928 
1 1 1 24  1   9  o 192.663 20.290  47.279    9.2960  0.0000    0.0000  47.279    9.2960  ?       ?       192.663 20.290  0.000000       20.28997 
1 1 1 24  1   10 o 59.662  21.992  3.7712    4.1754  2.3512    5.2794  6.1431    6.8230  58.954  23.874  74.900  28.017  -15.94598      36.80936 
1 1 1 24  1   11 o 144.338 16.897  26.323    5.7768  29.081    8.5346  23.991    7.8478  148.316 24.704  134.227 25.141  14.08919       35.24696 
1 1 1 24  1   12 o 141.729 24.817  26.662    8.1824  26.662    8.1824  0.0000    0.0000  141.729 24.817  ?       ?       0.000000       24.81728 
1 1 1 24  2   0  o 189.641 16.275  44.809    7.3794  49.360    16.854  43.729    8.2079  186.921 38.627  186.498 18.472  0.4225311      42.81627 
1 1 1 24  2   1  o 64.554  24.269  4.1783    5.1334  4.2503    8.8721  4.1421    6.2939  76.126  30.905  68.127  26.552  7.998589       40.74496 
1 1 1 24  2   2  o 144.855 16.707  26.325    5.7359  29.666    11.223  25.144    6.6732  147.073 32.478  140.292 20.291  6.780975       38.29544 
1 1 1 24  2   3  o 249.256 13.067  76.449    7.8359  77.465    10.150  74.951    12.328  249.304 16.965  243.071 21.221  6.232468       27.16851 
1 1 1 24  2   4  o 65.625  21.652  5.2678    3.9811  2.1639    5.7998  8.0332    5.4746  60.768  24.868  79.332  25.332  -18.56359      35.49829 
1 1 1 24  2   5  o 172.065 19.051  37.447    7.7813  37.447    7.7813  0.0000    0.0000  172.065 19.051  ?       ?       0.000000       19.05061 
1 1 1 24  2   6  o 103.635 19.072  13.830    4.5960  12.182    6.8605  15.172    6.1904  95.438  27.974  106.902 24.510  -11.46378      37.19242 
1 1 1 24  2   7  o 267.751 15.695  89.086    10.101  90.656    16.165  88.079    12.938  263.950 25.692  263.609 20.490  0.3406067      32.86203 
1 1 1 24  2   8  o 204.384 25.101  54.537    12.126  0.0000    0.0000  54.537    12.126  ?       ?       204.384 25.101  0.000000       25.10149 
1 1 1 24  2   9  o 269.061 15.875  90.224    10.266  95.419    16.223  86.755    13.258  270.512 25.128  260.612 21.256  9.899231       32.91296 
1 1 1 24  2   10 o 144.187 15.244  26.059    5.2261  29.768    8.4193  23.734    6.6657  150.427 23.988  135.292 21.096  15.13522       31.94455 
1 1 1 24  2   11 o 51.167  21.763  0.5114    4.7021  0.5114    4.7021  0.0000    0.0000  51.167  21.763  ?       ?       0.000000       21.76250 
1 1 1 24  2   12 o 251.576 18.024  79.853    10.875  79.374    15.054  80.376    15.726  245.415 25.793  246.081 26.909  -0.6663055     37.27451 
1 1 1 24  3   0  o 179.851 17.826  40.621    7.6384  55.655    16.464  36.498    8.6225  200.822 35.242  168.847 21.650  31.97533       41.36106 
1 1 1 24  3   1  o 111.179 27.476  16.619    7.3320  0.0000    0.0000  16.619    7.3320  ?       ?       111.179 27.476  0.000000       27.47607 
1 1 1 24  3   2  o 92.710  18.577  11.081    4.0130  10.425    6.0621  11.593    5.3542  88.913  26.358  93.649  23.673  -4.736023      35.42819 
1 1 1 24  3   3  o 204.412 11.832  51.318    5.8144  49.189    8.2222  53.448    8.2233  198.169 17.361  206.941 16.599  -8.772232      24.01913 
1 1 1 24  3   4  o 154.484 20.991  30.579    7.6266  30.579    7.6266  0.0000    0.0000  154.484 20.991  ?       ?       0.000000       20.99112 
1 1 1 24  3   5  o 71.988  24.558  6.2952    5.1179  10.071    10.250  5.0410    5.9070  92.410  34.384  69.494  26.053  22.91634       43.13995 
1 1 1 24  3   6  o 139.616 14.143  24.264    4.7013  26.411    5.6974  19.680    8.3229  144.935 16.580  120.180 29.017  24.75461       33.41993 
1 1 1 24  3   7  o 210.989 25.501  58.239    12.726  0.0000    0.0000  58.239    12.726  ?       ?       210.989 25.501  0.000000       25.50089 
1 1 1 24  3   8  o 201.050 12.793  49.909    6.1775  39.910    10.513  55.181    7.6344  173.777 25.844  210.531 15.121  -36.75365      29.94299 
1 1 1 24  3   9  o 227.580 13.031  64.003    7.1295  62.396    8.4553  67.956    13.262  223.500 15.771  228.109 24.463  -4.608902      29.10625 
1 1 1 24  3   10 o 310.517 21.247  123.390   15.832  123.390   15.832  0.0000    0.0000  310.517 21.247  ?       ?       0.000000       21.24721 
1 1 1 24  3   11 o 354.366 18.092  158.220   15.427  150.184   24.628  163.410   19.791  332.074 31.081  355.423 23.191  -23.34909      38.77946 
1 1 1 24  4   0  o 46.134  20.918  -2.4812   5.0350  0.0000    0.0000  -2.4812   5.0350  ?       ?       46.134  20.918  0.000000       20.91757 
1 1 1 24  4   1  o 116.092 14.916  16.892    4.0841  14.305    5.0981  21.528    6.8238  104.885 20.867  128.511 22.831  -23.62594      30.93032 
1 1 1 24  4   2  o 289.175 15.633  103.780   10.873  98.255    13.653  113.361   17.979  278.670 20.436  295.811 25.422  -17.14166      32.61740 
1 1 1 24  4   3  o 246.442 20.198  76.893    11.912  76.893    11.912  0.0000    0.0000  246.442 20.198  ?       ?       0.000000       20.19797 
1 1 1 24  4   4  o 66.005  20.126  5.5379    3.4979  3.9405    4.2044  9.1300    6.3047  60.552  22.110  84.097  27.217  -23.54416      35.06536 
1 1 1 24  4   5  o 214.278 14.209  56.878    7.3092  67.481    9.4536  41.119    11.525  232.247 16.978  175.490 28.154  56.75763       32.87729 
1 1 1 24  4   6  o 77.220  23.702  7.7325    4.8412  0.0000    0.0000  7.7325    4.8412  ?       ?       77.220  23.702  0.000000       23.70209 
1 1 1 24  4   7  o 189.025 13.712  44.295    6.2147  35.877    9.0086  51.939    8.5847  166.008 23.102  203.060 17.688  -37.05119      29.09603 
1 1 1 24  4   8  o 53.008  18.787  3.1479    3.0097  4.1862    3.6474  0.9328    5.3278  59.728  20.718  55.165  23.301  4.563305       31.17964 
1 1 1 24  4   9  o 123.556 22.059  20.031    6.3386  20.031    6.3386  0.0000    0.0000  123.556 22.059  ?       ?       0.000000       22.05891 
1 1 1 24  4   10 o 262.789 14.772  85.934    9.3342  78.632    14.427  91.191    12.242  244.863 24.744  268.126 19.035  -23.26387      31.21871 
1 1 1 24  5   0  o 176.839 13.243  38.654    5.6126  44.565    9.2066  35.157    7.0804  186.932 20.749  167.012 17.836  19.91931       27.36171 
1 1 1 24  5   1  o 290.003 14.708  104.113   10.264  103.091   17.002  104.699   12.875  281.898 25.250  288.707 18.571  -6.808594      31.34356 
1 1 1 24  5   2  o 291.358 19.531  107.102   13.659  107.102   13.659  0.0000    0.0000  291.358 19.531  ?       ?       0.000000       19.53074 
1 1 1 24  5   3  o 73.098  21.518  6.9188    4.0520  4.7357    5.2165  10.240    6.4340  66.452  24.566  88.107  27.373  -21.65528      36.78010 
1 1 1 24  5   4  o 118.480 15.432  17.662    4.3093  17.939    6.4249  17.435    5.8101  116.512 23.650  115.587 21.615  0.9255753      32.03939 
1 1 1 24  5   5  o 145.549 20.928  27.309    7.1427  0.0000    0.0000  27.309    7.1427  ?       ?       145.549 20.928  0.000000       20.92785 
1 1 1 24  5   6  o 282.512 15.488  99.370    10.523  104.081   12.893  89.972    18.212  287.174 18.699  258.574 29.713  28.59958       35.10726 
1 1 1 24  5   7  o 61.146  20.108  4.6066    3.4346  8.5411    4.2150  -3.1688   5.9254  80.424  21.353  49.094  22.427  31.32985       30.96646 
1 1 1 24  5   8  o 253.903 15.854  80.585    9.6695  78.457    13.273  82.991    14.115  246.255 22.577  252.700 23.402  -6.444916      32.51744 
1 1 1 24  5   9  o 257.955 19.283  84.584    11.922  81.894    14.086  91.381    22.386  250.756 23.543  251.257 38.098  -0.5012207     44.78549 
1 1 1 24  6   0  o 75.114  19.352  7.3537    3.5310  5.6076    4.2992  10.973    6.1895  67.553  22.508  90.709  26.566  -23.15631      34.81882 
1 1 1 24  6   1  o 133.977 16.687  22.647    5.2807  22.647    5.2807  0.0000    0.0000  133.977 16.687  ?       ?       0.000000       16.68683 
1 1 1 24  6   2  o 272.392 15.628  92.309    10.234  100.172   14.953  85.382    14.036  279.557 22.342  257.673 22.797  21.88385       31.91978 
1 1 1 24  6   3  o 238.674 14.204  70.588    8.1475  68.544    9.7348  75.370    14.887  233.691 17.379  239.544 26.167  -5.852402      31.41283 
1 1 1 24  6   4  o 181.419 26.347  43.624    11.202  0.0000    0.0000  43.624    11.202  ?       ?       181.419 26.347  0.000000       26.34661 
1 1 1 24  6   5  o 182.462 12.813  41.184    5.6084  40.087    7.2685  42.799    8.8170  178.342 17.090  182.779 20.324  -4.437302      26.55467 
1 1 1 24  6   6  o 63.110  19.457  5.0689    3.2579  2.7043    3.8585  10.940    6.0802  54.299  20.891  90.101  26.314  -35.80276      33.59850 
1 1 1 24  6   7  o 70.957  19.886  6.5797    3.5425  6.9910    4.5261  5.9293    5.6918  73.471  22.979  71.327  25.771  2.144501       34.52796 
1 1 1 24  6   8  o 109.061 17.307  15.241    4.4050  15.241    4.4050  0.0000    0.0000  109.061 17.307  ?       ?       0.000000       17.30730 
1 1 1 24  7   0  o 59.130  19.315  4.2891    3.1714  4.5828    3.2390  -2.5281   15.607  60.739  19.494  82.365  37.135  -21.62556      41.94091 
1 1 1 24  7   1  o 166.918 13.088  34.504    5.2320  34.504    5.2320  0.0000    0.0000  166.918 13.088  ?       ?       0.000000       13.08774 
1 1 1 24  7   2  o 84.162  16.656  9.1150    3.2644  13.858    4.0581  0.4175    5.4952  104.264 16.684  54.663  23.396  49.60077       28.73497 
1 1 1 24  7   3  o 114.762 17.841  16.856    4.7826  11.793    6.7637  21.920    6.7635  93.387  27.880  129.277 22.487  -35.88963      35.81847 
1 1 1 24  7   4  f 137.750 16.702  24.019    5.4413  20.848    7.6273  27.305    7.7647  124.172 26.265  144.174 23.087  -20.00221      34.96877 
1 1 1 24  7   5  o 121.223 12.930  18.313    3.7258  16.845    4.4311  21.855    6.8828  115.111 16.409  128.638 23.007  -13.52715      28.25901 
1 1 1 24  7   6  o 153.024 12.022  28.970    4.4059  26.209    5.2973  35.167    7.9357  144.359 15.439  165.219 20.323  -20.85959      25.52213 
1 1 1 24  7   7  o 274.813 18.155  95.529    11.978  95.529    11.978  0.0000    0.0000  274.813 18.155  ?       ?       0.000000       18.15503 
1 1 1 24  8   0  o 195.077 21.160  48.920    9.8063  48.920    9.8063  0.0000    0.0000  195.077 21.160  ?       ?       0.000000       21.16041 
1 1 1 24  8   1  o 114.999 11.822  16.404    3.2356  16.321    4.1067  16.540    5.2542  113.682 15.355  112.816 20.024  0.8658371      25.23406 
1 1 1 24  8   2  o 299.525 19.251  113.843   13.847  126.528   27.549  109.554   16.018  294.142 39.815  290.819 23.001  3.322784       45.98180 
1 1 1 24  8   3  o 101.543 13.651  12.960    3.2619  9.7846    4.3149  17.194    4.9830  85.967  20.978  115.545 18.486  -29.57787      27.96107 
1 1 1 24  8   4  o 260.814 15.338  84.941    9.6151  88.699    14.453  81.957    12.878  261.116 23.167  252.307 21.342  8.809555       31.49939 
1 1 1 24  8   5  o 94.485  14.800  11.334    3.2652  9.0810    4.4188  14.044    4.8462  82.628  21.828  103.549 20.110  -20.92075      29.68018 
1 1 1 24  8   6  o 85.864  19.583  9.6998    3.9694  9.6998    3.9694  0.0000    0.0000  85.864  19.583  ?       ?       0.000000       19.58346 
1 1 1 24  9   0  o 50.401  18.529  2.6511    2.9607  -0.2023   3.5555  9.1040    5.3468  42.965  18.607  82.683  24.813  -39.71774      31.01459 
1 1 1 24  9   1  o 43.996  19.021  -0.1398   3.7030  -5.0862   6.1958  2.6088    4.6186  47.100  22.007  56.887  22.570  -9.786499      31.52291 
1 1 1 24  9   2  o 282.313 24.573  104.635   16.582  0.0000    0.0000  104.635   16.582  ?       ?       282.313 24.573  0.000000       24.57350 
1 1 1 24  9   3  o 154.978 13.190  29.879    4.8884  27.473    5.8117  35.699    9.0388  147.279 16.636  164.668 23.394  -17.38963      28.70564 
1 1 1 24  9   4  o 145.911 12.824  26.468    4.4715  22.367    5.2283  37.638    8.6286  132.685 16.690  170.179 21.479  -37.49397      27.20129 
1 1 1 24  9   5  o 192.755 16.365  46.794    7.5436  46.794    7.5436  0.0000    0.0000  192.755 16.365  ?       ?       0.000000       16.36495 
1 1 1 24  10  0  o 124.228 11.512  19.123    3.4135  16.774    4.2353  23.478    5.7662  114.999 15.662  135.400 18.092  -20.40018      23.92940 
1 1 1 24  10  1  o 103.988 20.354  14.208    4.9269  0.0000    0.0000  14.208    4.9269  ?       ?       103.988 20.354  0.000000       20.35412 
1 1 1 24  10  2  o 235.850 17.973  70.531    10.157  95.695    20.283  62.108    11.734  261.350 32.871  218.242 22.598  43.10779       39.88919 
1 1 1 24  10  3  o 61.835  15.740  4.9544    2.3555  4.4139    2.8763  6.0552    4.1045  58.999  18.297  68.725  21.933  -9.725365      28.56334 
1 1 1 24  11  0  o 92.902  30.226  11.817    7.7699  0.0000    0.0000  11.817    7.7699  ?       ?       92.902  30.226  0.000000       30.22550 
1 1 1 24  11  1  o 76.498  17.667  7.6509    3.1970  4.5535    3.8219  14.869    5.8343  61.530  21.215  105.092 23.577  -43.56162      31.71644 
1 1 1 25  -9  3  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -9  4  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -9  5  o 70.537  28.506  3.6861    7.5087  10.149    9.8112  -5.4509   11.666  92.011  33.746  68.454  31.345  23.55672       46.05735 
1 1 1 25  -8  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -8  1  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -8  2  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -8  3  o 46.972  22.804  -12.6565  8.1147  0.0000    0.0000  -12.6565  8.1147  ?       ?       46.972  22.804  0.000000       22.80360 
1 1 1 25  -8  4  f 111.909 21.722  16.332    5.6570  20.611    7.5603  10.889    8.5269  124.355 26.019  92.242  31.693  32.11332       41.00523 
1 1 1 25  -8  5  o 142.169 17.365  25.502    5.8365  28.763    8.0350  21.860    8.4920  148.793 23.118  127.156 28.383  21.63774       36.60621 
1 1 1 25  -8  6  o 271.105 23.396  94.386    15.163  94.386    15.163  0.0000    0.0000  271.105 23.396  ?       ?       0.000000       23.39628 
1 1 1 25  -8  7  o 87.029  25.998  9.9863    5.8801  11.578    7.2973  7.0393    9.9290  93.390  29.173  84.650  33.245  8.739952       44.22984 
1 1 1 25  -8  8  f 170.133 18.067  36.499    7.3077  41.192    10.399  31.919    10.271  177.630 24.935  154.172 28.650  23.45824       37.98129 
1 1 1 25  -7  0  x ?       ?       ?         ?       ?         ?       ?         ?       ?       ?       ?       ?       ?              ?        
1 1 1 25  -7  1  o 297.357 27.794  116.217   19.722  116.217   19.722  0.0000    0.0000  297.357 27.794  ?       ?       0.000000       27.79425 
1 1 1 25  -7  2  o 173.947 25.840  39.743    10.522  0.0000    0.0000  39.743    10.522  ?       ?       173.947 25.840  0.000000       25.84041 
1 1 1 25  -7  3  o 87.957  24.731  10.240    5.4697  6.0320    6.6413  19.113    9.6435  74.456  27.683  117.344 32.783  -42.88764      42.90712 
1 1 1 25  -7  4  o 69.005  25.083  5.3021    5.4029  7.4318    7.2463  2.6359    8.1077  80.004  29.054  69.941  29.087  10.06269       41.11174 
1 1 1 25  -7  5  o 229.894 21.772  67.484    11.940  65.443    14.934  71.100    19.878  222.189 28.495  224.386 38.053  -2.196671      47.53928 
1 1 1 25  -7  6  o 140.638 22.562  25.680    7.4016  24.496    8.4496  29.585    15.344  135.454 26.788  141.360 41.942  -5.906036      49.76653 
1 1 1 25  -7  7  o 57.304  23.409  1.9366    5.1279  7.7353    7.7440  -2.5915   6.8432  81.820  29.985  54.624  24.612  27.19619       38.79272 
1 1 1 25  -7  8  o 161.729 31.397  35.758    11.817  0.0000    0.0000  35.758    11.817  ?       ?       161.729 31.397  0.000000       31.39680 
1 1 1 25  -7  9  o 219.407 14.777  59.720    7.7819  59.971    10.138  59.360    12.141  217.734 19.492  214.219 23.882  3.515594       30.82666 
1 1 1 25  -6  0  o 117.411 20.831  17.858    5.6884  11.002    8.2448  24.087    7.8583  92.179  31.174  135.028 25.027  -42.84841      39.97736 
1 1 1 25  -6  1  o 77.380  30.369  5.6188    8.2811  0.0000    0.0000  5.6188    8.2811  ?       ?       77.380  30.369  0.000000       30.36913 
1 1 1 25  -6  2  o 149.730 18.993  28.485    6.7116  35.138    10.533  23.937    8.7087  162.312 27.883  133.345 27.947  28.96667       39.47776 
1 1 1 25  -6  3  o 98.148  26.177  12.906    6.3165  14.646    9.6757  11.613    8.3385  103.997 33.721  94.189  31.345  9.807671       46.03952 
1 1 1 25  -6  4  o 152.942 17.265  29.455    6.2636  29.211    8.5846  29.732    9.1596  149.228 24.691  149.825 26.281  -0.5975494     36.05970 
1 1 1 25  -6  5  o 147.476 24.594  28.532    8.4484  28.532    8.4484  0.0000    0.0000  147.476 24.594  ?       ?       0.000000       24.59426 
1 1 1 25  -6  6  o 73.208  24.249  6.6756    4.9917  -2.3124   7.9329  12.567    6.4225  59.654  26.719  96.799  26.644  -37.14500      37.73380 
1 1 1 25  -6  7  o 152.820 21.990  30.151    7.8797  27.051    15.951  31.152    9.0628  134.938 43.256  153.855 25.276  -18.91788      50.09927 
1 1 1 25  -6  8  o 65.081  25.746  3.5203    5.9937  0.0000    0.0000  3.5203    5.9937  ?       ?       65.081  25.746  0.000000       25.74587 
1 1 1 25  -6  9  o 128.547 19.616  21.191    5.8951  16.820    7.8069  26.990    8.9921  111.056 28.858  141.996 27.221  -30.93983      39.67079 
1 1 1 25  -6  10 o 247.454 19.091  77.257    11.317  59.504    24.229  82.211    12.799  192.331 51.255  254.143 21.049  -61.81216      55.40896 
1 1 1 25  -5  0  o 135.996 26.085  24.592    8.2531  22.919    16.797  25.124    9.4758  125.993 44.408  135.792 29.730  -9.799377      53.44099 
1 1 1 25  -5  1  o 75.400  26.232  6.8566    5.8490  4.3244    10.977  7.8606    6.9119  81.465  33.859  80.674  28.482  0.7910995      44.24563 
1 1 1 25  -5  2  o 71.539  24.824  6.1173    5.2365  12.246    9.1072  3.0904    6.4003  96.724  32.764  65.336  26.348  31.38792       42.04389 
1 1 1 25  -5  3  o 65.288  25.178  3.9879    5.6142  9.5354    8.1705  -0.9740   7.7274  87.788  30.969  61.255  26.958  26.53287       41.05902 
1 1 1 25  -5  4  o 78.250  31.243  5.3112    8.9055  5.3112    8.9055  0.0000    0.0000  78.250  31.243  ?       ?       0.000000       31.24325 
1 1 1 25  -5  5  o 139.043 20.578  24.834    6.6993  19.788    8.9189  31.368    10.148  119.947 30.680  152.779 28.564  -32.83271      41.91842 
1 1 1 25  -5  6  o 262.212 13.903  84.940    8.7697  77.868    11.545  94.587    13.483  248.341 19.411  273.096 20.603  -24.75557      28.30611 
1 1 1 25  -5  7  o 200.652 21.316  51.469    10.168  0.0000    0.0000  51.469    10.168  ?       ?       200.652 21.316  0.000000       21.31620 
1 1 1 25  -5  8  o 72.500  23.421  6.6350    4.6702  3.6059    6.2044  10.595    7.0938  65.999  26.167  89.781  28.853  -23.78132      38.95174 
1 1 1 25  -5  9  o 182.090 16.993  41.622    7.3841  43.968    17.923  41.143    8.1038  170.863 43.379  180.219 18.906  -9.356094      47.31979 
1 1 1 25  -5  10 o 93.083  27.982  11.601    6.7955  11.601    6.7955  0.0000    0.0000  93.083  27.982  ?       ?       0.000000       27.98191 
1 1 1 25  -4  0  o 71.839  27.328  5.2400    6.5534  0.0000    0.0000  5.2400    6.5534  ?       ?       71.839  27.328  0.000000       27.32768 
1 1 1 25  -4  1  o 138.761 22.032  24.925    7.1344  28.405    10.183  21.569    9.9987  144.494 30.166  124.531 32.806  19.96326       44.56746 
1 1 1 25  -4  2  o 42.804  19.918  -4.1162   4.9933  -7.1695   7.3091  -1.4442   6.8375  49.693  23.433  56.762  25.152  -7.068958      34.37626 
1 1 1 25  -4  3  o 106.681 34.495  15.513    10.129  15.513    10.129  0.0000    0.0000  106.681 34.495  ?       ?       0.000000       34.49543 
1 1 1 25  -4  4  o 211.128 16.543  55.669    8.3651  61.790    11.974  49.834    11.691  219.229 22.964  195.350 25.390  23.87901       34.23400 
1 1 1 25  -4  5  o 78.325  25.366  7.8171    5.4759  18.193    9.7627  3.0545    6.6143  114.394 33.326  65.943  26.716  48.44999       42.71258 
1 1 1 25  -4  6  o 100.751 31.116  13.754    8.3280  0.0000    0.0000  13.754    8.3280  ?       ?       100.751 31.116  0.000000       31.11612 
1 1 1 25  -4  7  o 159.636 16.187  31.938    6.1523  31.019    9.0346  32.732    8.4012  153.423 25.270  159.010 22.513  -5.587082      33.84440 
1 1 1 25  -4  8  o 203.032 18.763  52.082    9.0930  66.681    13.194  38.875    12.549  226.562 24.512  168.115 32.089  58.44676       40.37997 
1 1 1 25  -4  9  o 144.767 20.474  26.927    6.9561  26.927    6.9561  0.0000    0.0000  144.767 20.474  ?       ?       0.000000       20.47373 
1 1 1 25  -4  10 o 62.877  22.680  4.4057    4.4060  3.2588    7.1716  5.1011    5.5841  68.150  27.742  68.627  25.408  -0.4774704     37.61912 
1 1 1 25  -3  0  f 142.665 17.661  25.715    5.9532  14.508    7.9955  39.658    8.9180  103.352 30.173  175.962 21.434  -72.60953      37.01155 
1 1 1 25  -3  1  o 131.805 17.915  22.022    5.5533  26.663    9.4575  19.581    6.8605  140.570 28.836  121.876 24.170  18.69310       37.62593 
1 1 1 25  -3  2  o 120.156 33.058  20.069    9.8894  20.069    9.8894  0.0000    0.0000  120.156 33.058  ?       ?       0.000000       33.05829 
1 1 1 25  -3  3  f 214.138 13.752  56.663    7.0721  66.111    10.646  49.201    9.4613  228.817 19.456  196.842 20.195  31.97514       28.04274 
1 1 1 25  -3  4  o 163.964 16.569  33.701    6.4689  26.133    9.8775  39.384    8.5602  138.296 30.413  175.710 20.568  -37.41362      36.71505 
1 1 1 25  -3  5  f 139.600 28.599  26.322    9.3141  0.0000    0.0000  26.322    9.3141  ?       ?       139.600 28.599  0.000000       28.59859 
1 1 1 25  -3  6  o 319.997 15.067  126.938   11.607  114.669   17.998  135.674   15.187  297.088 25.335  328.158 19.254  -31.07004      31.82150 
1 1 1 25  -3  7  o 172.420 17.218  37.394    7.0715  44.991    9.9642  29.685    10.038  186.738 22.559  147.999 29.130  38.73897       36.84361 
1 1 1 25  -3  8  o 140.468 30.780  27.152    10.149  27.152    10.149  0.0000    0.0000  140.468 30.780  ?       ?       0.000000       30.77965 
1 1 1 25  -3  9  o 110.947 23.788  16.334    6.1803  21.085    7.9026  8.8526    9.9170  125.055 26.969  88.438  33.623  36.61721       43.10244 
1 1 1 25  -3  10 o 146.579 16.318  27.025    5.6769  29.632    8.5933  25.007    7.5620  150.000 24.580  138.027 23.537  11.97314       34.03163 
1 1 1 25  -2  0  o 97.879  21.522  12.551    4.9469  8.0836    7.4316  16.105    6.6290  82.326  29.485  109.840 25.491  -27.51389      38.97615 
1 1 1 25  -2  1  f 252.352 18.677  80.050    11.298  80.050    11.298  0.0000    0.0000  252.352 18.677  ?       ?       0.000000       18.67697 
1 1 1 25  -2  2  o 156.282 16.960  30.687    6.2966  24.026    8.8140  37.630    8.9985  133.542 28.223  170.954 22.336  -37.41162      35.99246 
1 1 1 25  -2  3  o 254.852 16.358  80.908    10.012  76.822    12.723  87.552    16.224  245.458 21.693  259.015 26.310  -13.55605      34.09967 
1 1 1 25  -2  4  o 131.588 25.814  23.010    7.9077  0.0000    0.0000  23.010    7.9077  ?       ?       131.588 25.814  0.000000       25.81433 
1 1 1 25  -2  5  o 88.635  24.690  10.429    5.4787  15.942    7.3111  3.3691    8.2740  108.448 27.798  71.978  29.606  36.47005       40.61061 
1 1 1 25  -2  6  o 291.223 17.319  106.121   12.121  116.143   19.250  99.536    15.603  297.345 27.113  277.964 23.471  19.38120       35.86089 
1 1 1 25  -2  7  o 291.565 17.723  106.602   12.417  101.227   13.996  126.467   26.907  282.198 20.687  298.814 38.168  -16.61548      43.41376 
1 1 1 25  -2  8  o 246.730 19.631  77.135    11.597  76.637    13.210  78.807    24.218  244.027 22.683  227.854 45.618  16.17328       50.94592 
1 1 1 25  -2  9  o 63.792  23.400  4.4224    4.7177  3.3014    7.0290  5.3415    6.3642  67.722  27.503  71.381  26.982  -3.659081      38.52807 
1 1 1 25  -2  10 o 161.762 18.636  33.243    7.1452  0.0000    0.0000  33.243    7.1452  ?       ?       161.762 18.636  0.000000       18.63635 
1 1 1 25  -1  0  o 157.186 23.232  32.070    8.5510  32.070    8.5510  0.0000    0.0000  157.186 23.232  ?       ?       0.000000       23.23221 
1 1 1 25  -1  1  o 254.219 18.443  81.183    11.243  79.101    15.643  83.407    16.168  245.734 26.802  252.273 26.965  -6.539124      38.01918 
1 1 1 25  -1  2  o 291.753 14.139  105.148   9.9291  98.629    14.843  110.427   13.358  277.878 22.313  296.471 18.759  -18.59320      29.15043 
1 1 1 25  -1  3  f 141.047 26.294  26.434    8.6243  0.0000    0.0000  26.434    8.6243  ?       ?       141.047 26.294  0.000000       26.29399 
1 1 1 25  -1  4  o 143.442 15.150  25.712    5.1674  26.988    7.3021  24.433    7.3134  144.594 21.577  136.886 22.941  7.707977       31.49392 
1 1 1 25  -1  5  o 42.900  19.855  -3.6178   4.8595  -8.0133   7.2666  -0.0616   6.5360  48.326  22.958  58.188  25.214  -9.861408      34.09981 
1 1 1 25  -1  6  f 119.973 18.092  18.370    5.0773  20.335    7.3679  16.594    7.0066  123.380 25.576  110.886 26.529  12.49410       36.85004 
1 1 1 25  -1  7  o 166.651 27.458  37.122    10.663  37.122    10.663  0.0000    0.0000  166.651 27.458  ?       ?       0.000000       27.45794 
1 1 1 25  -1  8  o 163.475 17.079  33.677    6.6411  34.063    9.7223  33.339    9.0933  160.202 26.030  159.297 24.422  0.9053192      35.69324 
1 1 1 25  -1  9  o 195.197 19.944  48.577    9.2667  59.510    14.574  41.158    12.006  210.047 29.556  174.134 29.618  35.91335       41.84275 
1 1 1 25  -1  10 o 83.143  24.063  9.1524    5.1052  -1.7397   10.041  12.950    5.9288  67.822  30.241  98.175  24.962  -30.35357      39.21246 
1 1 1 25  0   0  f 46.600  21.843  -5.6003   6.1868  -5.6003   6.1868  0.0000    0.0000  46.600  21.843  ?       ?       0.000000       21.84340 
1 1 1 25  0   1  o 289.265 15.331  103.812   10.668  119.197   15.465  89.845    14.735  306.447 21.031  264.380 23.325  42.06674       31.40626 
1 1 1 25  0   2  o 153.779 19.997  30.197    7.2484  46.516    10.809  16.863    9.7708  189.194 24.220  110.391 33.632  78.80280       41.44523 
1 1 1 25  0   3  o 347.861 20.497  153.189   17.138  133.503   33.175  160.356   20.015  296.338 48.012  353.289 23.602  -56.95108      53.49994 
1 1 1 25  0   4  o 47.852  20.936  -0.6277   4.5987  -5.1971   5.9692  6.0444    7.2131  46.095  21.558  75.714  28.701  -29.61935      35.89534 
1 1 1 25  0   5  o 271.928 15.136  91.837    9.8973  90.980    14.095  92.670    13.901  266.489 22.106  269.344 21.558  -2.854126      30.87754 
1 1 1 25  0   6  o 113.136 23.092  16.908    6.0935  16.908    6.0935  0.0000    0.0000  113.136 23.092  ?       ?       0.000000       23.09188 
1 1 1 25  0   7  o 186.844 17.261  43.944    7.6981  39.414    10.024  50.457    12.019  173.260 24.660  195.460 26.123  -22.19936      35.92381 
1 1 1 25  0   8  o 41.658  19.225  -3.1814   4.5084  -5.0071   6.7329  -1.6974   6.0702  49.935  23.200  52.625  23.486  -2.689999      33.01234 
1 1 1 25  0   9  o 129.460 28.252  22.863    8.5814  0.0000    0.0000  22.863    8.5814  ?       ?       129.460 28.252  0.000000       28.25182 
1 1 1 25  1   0  o 208.952 14.688  54.191    7.3622  53.342    9.9134  55.235    10.994  204.779 20.320  207.352 22.312  -2.572525      30.17792 
1 1 1 25  1   1  o 92.845  22.328  11.379    4.9432  13.907    7.8585  9.7236    6.3586  101.175 30.015  86.202  27.275  14.97270       40.55612 
1 1 1 25  1   2  f 260.242 22.195  86.698    13.812  0.0000    0.0000  86.698    13.812  ?       ?       260.242 22.195  0.000000       22.19456 
1 1 1 25  1   3  o 239.880 13.313  71.038    7.6797  66.047    11.779  74.729    10.128  227.121 21.747  244.218 17.290  -17.09715      27.78294 
1 1 1 25  1   4  o 116.256 17.086  17.176    4.6526  17.923    6.1319  16.162    7.1425  116.813 22.560  109.175 27.200  7.637749       35.33801 
1 1 1 25  1   5  f 93.452  29.362  11.715    7.3811  11.715    7.3811  0.0000    0.0000  93.452  29.362  ?       ?       0.000000       29.36191 
1 1 1 25  1   6  o 67.160  21.211  5.7164    3.8470  3.2271    5.6692  7.8410    5.2375  62.912  24.991  77.883  24.767  -14.97128      35.18455 
1 1 1 25  1   7  o 130.839 18.063  21.824    5.5536  28.621    8.5871  16.937    7.2814  146.904 25.114  111.532 27.273  35.37257       37.07430 
1 1 1 25  1   8  o 124.059 26.427  20.777    7.6725  0.0000    0.0000  20.777    7.6725  ?       ?       124.059 26.427  0.000000       26.42675 
1 1 1 25  1   9  o 75.694  23.526  7.4360    4.7521  7.7529    5.9805  6.8933    7.8269  78.360  26.550  79.067  29.914  -0.7070923     39.99697 
1 1 1 25  2   0  o 114.650 23.638  17.383    6.3253  11.539    9.9917  21.292    8.1710  95.371  34.185  125.437 27.721  -30.06562      44.01159 
1 1 1 25  2   1  o 217.043 20.136  59.891    10.431  0.0000    0.0000  59.891    10.431  ?       ?       217.043 20.136  0.000000       20.13608 
1 1 1 25  2   2  o 244.050 14.090  73.746    8.2663  76.222    9.9271  68.145    14.928  246.861 16.756  226.557 27.881  20.30479       32.52850 
1 1 1 25  2   3  o 131.504 16.940  21.883    5.2533  16.019    7.8646  26.607    7.0590  108.003 29.386  143.579 20.984  -35.57691      36.10916 
1 1 1 25  2   4  o 122.070 24.287  19.794    6.9055  19.794    6.9055  0.0000    0.0000  122.070 24.287  ?       ?       0.000000       24.28657 
1 1 1 25  2   5  o 216.093 15.954  58.376    8.2643  66.027    10.644  46.764    13.114  227.989 19.526  185.178 30.386  42.81059       36.11859 
1 1 1 25  2   6  o 108.813 17.405  15.143    4.4182  12.270    6.2156  18.077    6.2814  95.286  26.205  116.921 23.072  -21.63493      34.91491 
1 1 1 25  2   7  o 123.687 27.273  20.801    7.9247  0.0000    0.0000  20.801    7.9247  ?       ?       123.687 27.273  0.000000       27.27333 
1 1 1 25  2   8  o 62.631  20.814  4.8171    3.6771  -0.3185   5.9309  8.0237    4.6865  54.801  23.879  78.122  23.179  -23.32118      33.27917 
1 1 1 25  3   0  f 149.434 21.977  28.954    7.6920  0.0000    0.0000  28.954    7.6920  ?       ?       149.434 21.977  0.000000       21.97698 
1 1 1 25  3   1  o 129.989 15.229  21.209    4.6889  18.828    7.0575  23.090    6.2736  118.560 25.420  133.951 20.012  -15.39063      32.35205 
1 1 1 25  3   2  f 85.791  18.941  9.5931    3.8180  8.3723    4.7171  11.913    6.5017  79.758  23.145  93.962  27.144  -14.20425      35.67173 
1 1 1 25  3   3  o 52.132  22.374  0.2270    5.0514  0.2270    5.0514  0.0000    0.0000  52.132  22.374  ?       ?       0.000000       22.37397 
1 1 1 25  3   4  o 126.946 13.250  20.071    4.0011  21.597    5.4799  18.328    5.8556  130.160 17.913  118.468 21.254  11.69147       27.79629 
1 1 1 25  3   5  o 119.556 15.909  18.072    4.4782  15.571    5.9625  21.309    6.7827  108.114 23.515  127.195 22.931  -19.08096      32.84458 
1 1 1 25  3   6  o 132.852 20.555  22.863    6.3799  0.0000    0.0000  22.863    6.3799  ?       ?       132.852 20.555  0.000000       20.55459 
1 1 1 25  3   7  o 111.265 15.749  15.684    4.1123  20.032    5.9338  11.666    5.7044  124.184 20.507  93.064  24.901  31.11969       32.25849 
1 1 1 25  4   0  o 120.742 17.937  18.628    5.0701  19.825    6.3296  16.485    8.4691  122.987 22.131  108.927 30.825  14.06017       37.94701 
1 1 1 25  4   1  o 286.379 15.290  102.090   10.533  103.897   14.577  100.116   15.236  284.884 21.350  278.473 22.864  6.410370       31.28221 
1 1 1 25  4   2  o 121.144 19.569  18.951    5.5284  18.951    5.5284  0.0000    0.0000  121.144 19.569  ?       ?       0.000000       19.56902 
1 1 1 25  4   3  o 81.202  24.180  8.7172    5.0926  8.0034    5.8262  11.028    10.484  79.005  26.198  93.993  34.811  -14.98725      43.56803 
1 1 1 25  4   4  o 115.691 16.498  17.006    4.4776  16.395    6.4353  17.578    6.2340  110.462 24.746  115.080 23.239  -4.618317      33.94784 
1 1 1 25  4   5  o 187.563 26.297  46.832    11.581  0.0000    0.0000  46.832    11.581  ?       ?       187.563 26.297  0.000000       26.29747 
1 1 1 25  4   6  o 264.257 15.173  87.043    9.6395  85.969    12.121  88.891    15.900  260.009 19.451  259.639 25.702  0.3703918      32.23245 
1 1 1 25  5   0  o 118.965 17.678  18.093    4.9231  21.943    6.7747  13.783    7.1665  129.208 22.537  100.239 28.352  28.96973       36.21812 
1 1 1 25  5   1  o 77.317  22.854  7.8618    4.5627  7.2299    5.0698  10.555    10.467  75.090  24.414  92.703  34.696  -17.61329      42.42479 
1 1 1 25  5   2  o 114.264 15.932  16.549    4.2756  17.107    4.9236  14.839    8.6220  115.376 18.285  103.276 31.618  12.10020       36.52456 
1 1 1 25  5   3  o 212.460 12.799  55.822    6.5343  59.546    7.7259  46.467    12.247  218.623 14.724  185.472 28.241  33.15109       31.84832 
1 1 1 25  5   4  o 224.223 14.371  62.547    7.7383  62.947    13.695  62.360    9.3789  217.400 26.650  222.242 17.624  -4.841995      31.95093 
1 1 1 25  5   5  o 146.049 15.454  26.815    5.3666  29.800    9.3128  25.331    6.5666  148.515 26.966  140.080 19.983  8.434982       33.56321 
1 1 1 25  6   0  o 101.645 14.949  13.082    3.5589  10.462    4.1706  20.103    6.8262  89.220  19.872  122.830 23.880  -33.61051      31.06685 
1 1 1 25  6   1  o 223.164 21.209  64.119    11.290  64.119    11.290  0.0000    0.0000  223.164 21.209  ?       ?       0.000000       21.20896 
1 1 1 25  6   2  o 103.463 17.634  13.777    4.2468  6.5973    5.5514  23.907    6.5942  73.322  25.553  135.625 20.802  -62.30299      32.94942 
1 1 1 25  6   3  o 163.874 19.205  34.386    7.4539  32.605    14.576  35.017    8.6738  146.625 40.053  163.683 22.548  -17.05779      45.96324 
1 1 1 25  6   4  o 196.126 13.281  47.720    6.2514  38.180    8.1943  61.004    9.6694  172.327 20.071  219.242 18.439  -46.91508      27.25530 
1 1 1 25  7   0  o 229.592 16.769  66.352    9.2306  66.352    9.2306  0.0000    0.0000  229.592 16.769  ?       ?       0.000000       16.76869 
1 1 1 25  7   1  o 186.243 12.497  42.933    5.5866  38.525    7.2760  49.266    8.7201  174.297 17.529  196.732 18.580  -22.43553      25.54347 
1 1 1 25  7   2  o 210.386 12.865  54.815    6.5032  51.977    8.2227  59.557    10.627  202.981 16.934  215.141 20.716  -12.16008      26.75616 
1 1 1 25  7   3  o 199.816 23.793  52.418    11.253  0.0000    0.0000  52.418    11.253  ?       ?       199.816 23.793  0.000000       23.79292 
1 1 1 25  8   0  f 134.263 13.332  22.496    4.2645  24.155    4.9469  17.696    8.4145  138.577 15.027  112.096 30.353  26.48112       33.86849 
1 1 1 25  8   1  o 113.047 12.785  15.959    3.4282  16.938    4.2828  14.212    5.7197  115.546 15.763  102.836 23.547  12.71042       28.33617 
1 1 1 26  -3  1  o 65.471  25.096  4.1696    5.5542  3.6205    7.0015  5.1016    9.1225  68.461  27.576  77.972  31.452  -9.510513      41.82909 
1 1 1 26  -3  2  o 141.345 23.413  26.177    7.7100  34.927    10.441  15.683    11.434  161.363 27.805  107.025 36.701  54.33810       46.04467 
1 1 1 26  -2  0  o 68.308  25.306  5.0693    5.5408  10.552    6.8568  -5.2471   9.4060  89.190  28.336  60.549  27.879  28.64127       39.75138 
1 1 1 26  -2  1  o 60.431  25.445  1.3659    6.3219  1.3659    6.3219  0.0000    0.0000  60.431  25.445  ?       ?       0.000000       25.44534 
1 1 1 26  -2  2  o 80.849  23.051  8.6175    4.7181  9.6955    6.5506  7.4554    6.8013  86.009  27.734  78.857  28.211  7.152122       39.56080 
1 1 1 26  -2  3  o 224.847 17.393  63.517    9.3681  52.464    14.849  70.826    12.074  194.940 32.708  235.130 21.508  -40.19066      39.14643 
1 1 1 26  -1  0  o 125.951 23.198  20.906    6.7940  20.906    6.7940  0.0000    0.0000  125.951 23.198  ?       ?       0.000000       23.19771 
1 1 1 26  -1  1  o 74.442  24.585  7.0041    5.1321  9.1615    7.2069  4.7845    7.3101  84.822  29.137  72.268  28.481  12.55408       40.74466 
1 1 1 26  -1  2  o 119.739 21.464  18.718    5.9770  20.825    7.8226  15.762    9.2647  124.098 26.888  106.484 32.808  17.61383       42.41841 
1 1 1 26  -1  3  o 226.406 18.912  64.894    10.243  0.0000    0.0000  64.894    10.243  ?       ?       226.406 18.912  0.000000       18.91209 
1 1 1 26  0   0  o 139.692 17.256  24.734    5.6960  22.785    9.2737  25.915    7.2180  128.108 30.437  141.087 21.901  -12.97830      37.49755 
1 1 1 26  0   1  o 99.406  20.245  12.919    4.6933  17.286    6.8488  9.0537    6.4444  113.256 25.646  83.527  27.547  29.72875       37.63743 
1 1 1 26  0   2  f 114.177 24.631  17.438    6.5897  0.0000    0.0000  17.438    6.5897  ?       ?       114.177 24.631  0.000000       24.63058 
1 1 1 26  0   3  o 296.023 13.178  108.201   9.3943  112.277   13.303  104.148   13.268  298.315 18.564  286.793 19.274  11.52206       26.76017 
1 1 1 26  1   0  o 121.533 18.185  18.912    5.1719  19.564    7.6668  18.368    7.0062  119.914 27.120  116.774 25.562  3.139671       37.26863 
1 1 1 26  1   1  o 160.395 28.898  34.989    10.779  0.0000    0.0000  34.989    10.779  ?       ?       160.395 28.898  0.000000       28.89847 
1 1 1 26  1   2  o 72.100  23.001  6.6495    4.5144  8.8611    6.6789  4.7892    6.1254  83.069  28.058  68.889  26.368  14.17987       38.50350 
1 1 1 26  2   0  o 69.110  26.296  4.9350    6.0689  0.0000    0.0000  4.9350    6.0689  ?       ?       69.110  26.296  0.000000       26.29601 
1 1 1 26  2   1  o 121.595 23.799  19.651    6.7362  34.336    13.711  14.979    7.7340  153.119 37.413  104.123 29.454  48.99609       47.61626 
# 
#END OF REFLECTIONS
